Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Anderson, Harry' 'Blake, Iain M.' 'Katterle, Martin' 'Krivokapic, Alexander' _publ_contact_author_name 'Dr Harry Anderson' _publ_contact_author_address ; Chemistry Oxford University Dyson Perrins Laboratory South Parks Road Oxford OX1 3QY UNITED KINGDOM ; _publ_contact_author_email 'HARRY.ANDERSON@CHEM.OX.AC.UK' _publ_section_title ; Fusion and planarization of a quinoidal porphyrin dimer ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; data_structure_1 _database_code_CSD 185524 _audit_creation_date 02-25-04 _audit_creation_method CRYSTALS_ver_12-03-99 _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 14.6863(2) _cell_angle_alpha 110.2640(4) _cell_length_b 17.3636(2) _cell_angle_beta 98.4021(4) _cell_length_c 22.3909(3) _cell_angle_gamma 96.5091(9) _cell_volume 5215.58(12) _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Zn ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C110 H134 N12 O11 Zn2 ' _chemical_formula_moiety ' C110 H134 N12 O11 Zn2 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1931.09 _cell_measurement_reflns_used 18388 _cell_measurement_theta_min 5 _cell_measurement_theta_max 25 _cell_measurement_temperature 150 _cell_formula_units_Z 2 _exptl_crystal_description ' block ' _exptl_crystal_colour ' black ' _exptl_crystal_size_min 0.15 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.21 _exptl_crystal_density_diffrn 1.229 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2043.614 _exptl_absorpt_coefficient_mu 0.524 # Sheldrick geometric definitions 0.90 0.92 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_special_details ; The structure contains methanol and water solvent molecules, some of which are disordered. The hydrogens on these disordered solvent molecules were not located. ; _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.92 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 19263 _reflns_number_total 19263 _diffrn_reflns_av_R_equivalents 0.00 # Number of reflections with Friedels Law is 19263 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 19383 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_gt 13933 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 25.48 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min -20 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -0.85 _refine_diff_density_max 1.88 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 13933 _refine_ls_number_parameters 1216 _refine_ls_R_factor_gt 0.0648 _refine_ls_wR_factor_ref 0.0676 _refine_ls_goodness_of_fit_ref 1.0537 _refine_ls_shift/su_max 0.031554 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 1.98 1.36 1.63 0.238 0.222 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type ZN1 ZN 0.61347(2) 0.40157(2) 0.024979(17) 0.0185 1.0000 Uani ZN2 ZN 0.31077(3) 0.38938(2) -0.327174(18) 0.0218 1.0000 Uani O1 O 0.69837(19) 0.32698(17) -0.03245(13) 0.0355 1.0000 Uani O2 O 0.37949(19) 0.31973(18) -0.39868(13) 0.0387 1.0000 Uani O3 O 0.4682(2) 0.6156(3) 0.42584(19) 0.0647 1.0000 Uani O4 O 0.2174(3) 0.6205(3) 0.1157(2) 0.0715 1.0000 Uani O5 O 0.1090(4) 0.6092(4) 0.2857(3) 0.1295 1.0000 Uani O6 O 0.3105(3) 0.6767(4) 0.4464(4) 0.1244 1.0000 Uani O7 O 0.2614(4) 0.6088(7) 0.2342(4) 0.1884 1.0000 Uani O9 O 0.6017(8) 0.9285(8) 0.3956(6) 0.2396 1.0000 Uani O10 O 0.4475(7) 0.822(1) 0.3861(7) 0.2673 1.0000 Uani O11 O 0.4611(8) 0.060(1) 0.4772(7) 0.2572 1.0000 Uani O12 O 0.5222(5) 0.8849(5) 0.2406(6) 0.1837 1.0000 Uani N1 N 0.71443(18) 0.48815(17) 0.09977(13) 0.0203 1.0000 Uani N2 N 0.61355(18) 0.48096(17) -0.02606(13) 0.0196 1.0000 Uani N3 N 0.48787(18) 0.33545(17) -0.03610(13) 0.0208 1.0000 Uani N4 N 0.58767(19) 0.34264(17) 0.08911(13) 0.0212 1.0000 Uani N5 N 0.42593(19) 0.46390(18) -0.26226(13) 0.0221 1.0000 Uani N6 N 0.2948(2) 0.48556(19) -0.36048(13) 0.0251 1.0000 Uani N7 N 0.1729(2) 0.33322(19) -0.37260(14) 0.0263 1.0000 Uani N8 N 0.30487(18) 0.31396(18) -0.27482(13) 0.0219 1.0000 Uani N9 N 0.9574(2) 0.4809(2) 0.27799(16) 0.0385 1.0000 Uani N10 N 0.7735(3) 0.2803(3) 0.2664(2) 0.0543 1.0000 Uani N11 N 0.0362(3) 0.6221(3) -0.41566(19) 0.0474 1.0000 Uani N12 N -0.1190(3) 0.3938(3) -0.4404(2) 0.0544 1.0000 Uani C1 C 0.7636(2) 0.5594(2) 0.09688(16) 0.0207 1.0000 Uani C2 C 0.8291(2) 0.6027(2) 0.15646(17) 0.0251 1.0000 Uani C3 C 0.8191(2) 0.5571(2) 0.19489(16) 0.0255 1.0000 Uani C4 C 0.7504(2) 0.4851(2) 0.15808(15) 0.0210 1.0000 Uani C5 C 0.7266(2) 0.4151(2) 0.17743(15) 0.0219 1.0000 Uani C6 C 0.6390(2) 0.3563(2) 0.14798(16) 0.0212 1.0000 Uani C7 C 0.5952(2) 0.3038(2) 0.17711(17) 0.0266 1.0000 Uani C8 C 0.5177(2) 0.2566(2) 0.13348(18) 0.0282 1.0000 Uani C9 C 0.5124(2) 0.2798(2) 0.07810(16) 0.0214 1.0000 Uani C10 C 0.4436(2) 0.2431(2) 0.02144(16) 0.0216 1.0000 Uani C11 C 0.4335(2) 0.2675(2) -0.03240(16) 0.0221 1.0000 Uani C12 C 0.3629(2) 0.2276(2) -0.08973(17) 0.0240 1.0000 Uani C13 C 0.3754(2) 0.2726(2) -0.12881(17) 0.0233 1.0000 Uani C14 C 0.4520(2) 0.3398(2) -0.09357(15) 0.0197 1.0000 Uani C15 C 0.4829(2) 0.4010(2) -0.11908(15) 0.0190 1.0000 Uani C16 C 0.5609(2) 0.4669(2) -0.08455(15) 0.0187 1.0000 Uani C17 C 0.5951(2) 0.5270(2) -0.11111(16) 0.0208 1.0000 Uani C18 C 0.6720(2) 0.5769(2) -0.06702(16) 0.0218 1.0000 Uani C19 C 0.6834(2) 0.5481(2) -0.01393(16) 0.0207 1.0000 Uani C20 C 0.7548(2) 0.58269(19) 0.04168(15) 0.0192 1.0000 Uani C21 C 0.4810(2) 0.5309(2) -0.26786(16) 0.0233 1.0000 Uani C22 C 0.5567(2) 0.5661(2) -0.21311(16) 0.0230 1.0000 Uani C23 C 0.5464(2) 0.5218(2) -0.17376(16) 0.0208 1.0000 Uani C24 C 0.4655(2) 0.4575(2) -0.20601(15) 0.0195 1.0000 Uani C25 C 0.4349(2) 0.3959(2) -0.18107(15) 0.0202 1.0000 Uani C26 C 0.3577(2) 0.3288(2) -0.21668(16) 0.0211 1.0000 Uani C27 C 0.3278(2) 0.2668(2) -0.19111(16) 0.0220 1.0000 Uani C28 C 0.2549(2) 0.2117(2) -0.23742(16) 0.0244 1.0000 Uani C29 C 0.2400(2) 0.2417(2) -0.28924(16) 0.0247 1.0000 Uani C30 C 0.1670(2) 0.2073(2) -0.34506(16) 0.0262 1.0000 Uani C31 C 0.1402(2) 0.2496(2) -0.38701(16) 0.0262 1.0000 Uani C32 C 0.0709(3) 0.2181(3) -0.44591(17) 0.0321 1.0000 Uani C33 C 0.0583(3) 0.2843(3) -0.46409(17) 0.0330 1.0000 Uani C34 C 0.1214(2) 0.3543(2) -0.41763(17) 0.0284 1.0000 Uani C35 C 0.1295(2) 0.4404(3) -0.41497(16) 0.0293 1.0000 Uani C36 C 0.2209(2) 0.4929(2) -0.40020(16) 0.0265 1.0000 Uani C37 C 0.2462(3) 0.5550(3) -0.42594(17) 0.0311 1.0000 Uani C38 C 0.3387(3) 0.5853(2) -0.40108(17) 0.0293 1.0000 Uani C39 C 0.3689(2) 0.5437(2) -0.35830(16) 0.0251 1.0000 Uani C40 C 0.4571(2) 0.5640(2) -0.31576(16) 0.0234 1.0000 Uani C41 C 0.7903(2) 0.4010(2) 0.22426(16) 0.0264 1.0000 Uani C42 C 0.8823(3) 0.4479(2) 0.25266(17) 0.0290 1.0000 Uani C43 C 0.7774(3) 0.3325(3) 0.24593(19) 0.0350 1.0000 Uani C44 C 0.0488(3) 0.4715(3) -0.42537(17) 0.0325 1.0000 Uani C45 C 0.0454(3) 0.5558(3) -0.41970(19) 0.0375 1.0000 Uani C46 C -0.0429(3) 0.4252(3) -0.43486(19) 0.0392 1.0000 Uani C47 C 0.8335(2) 0.6430(2) 0.03914(16) 0.0212 1.0000 Uani C48 C 0.8830(2) 0.6133(2) -0.00993(16) 0.0231 1.0000 Uani C49 C 0.9601(2) 0.6623(2) -0.01595(17) 0.0266 1.0000 Uani C50 C 0.9882(2) 0.7429(2) 0.03030(18) 0.0284 1.0000 Uani C51 C 0.9407(2) 0.7743(2) 0.08135(17) 0.0266 1.0000 Uani C52 C 0.8620(2) 0.7242(2) 0.08421(16) 0.0237 1.0000 Uani C53 C 1.0131(3) 0.6250(3) -0.0701(2) 0.0380 1.0000 Uani C54 C 1.0848(4) 0.6907(3) -0.0767(3) 0.0572 1.0000 Uani C55 C 0.9434(4) 0.5808(3) -0.1358(2) 0.0503 1.0000 Uani C56 C 1.0629(3) 0.5590(3) -0.0554(3) 0.0568 1.0000 Uani C57 C 0.9749(3) 0.8616(2) 0.13445(19) 0.0354 1.0000 Uani C58 C 0.9916(3) 0.8522(3) 0.2010(2) 0.0458 1.0000 Uani C59 C 1.0679(4) 0.9035(3) 0.1281(3) 0.0637 1.0000 Uani C60 C 0.8998(4) 0.9148(3) 0.1323(3) 0.0583 1.0000 Uani C61 C 0.3725(2) 0.1726(2) 0.01866(17) 0.0232 1.0000 Uani C62 C 0.3706(2) 0.0917(2) -0.02331(18) 0.0283 1.0000 Uani C63 C 0.3052(3) 0.0257(2) -0.02544(18) 0.0292 1.0000 Uani C64 C 0.2417(3) 0.0440(2) 0.01643(19) 0.0311 1.0000 Uani C65 C 0.2411(2) 0.1245(2) 0.05813(17) 0.0282 1.0000 Uani C66 C 0.3079(2) 0.1893(2) 0.05879(17) 0.0265 1.0000 Uani C67 C 0.3012(3) -0.0643(2) -0.0718(2) 0.0406 1.0000 Uani C68 C 0.3648(5) -0.0705(3) -0.1207(3) 0.0722 1.0000 Uani C69 C 0.2025(5) -0.1015(4) -0.1131(4) 0.0866 1.0000 Uani C70 C 0.3270(5) -0.1181(4) -0.0336(3) 0.0770 1.0000 Uani C71 C 0.1719(3) 0.1418(3) 0.1042(2) 0.0373 1.0000 Uani C72 C 0.0726(3) 0.0972(4) 0.0674(3) 0.0551 1.0000 Uani C73 C 0.2027(4) 0.1096(3) 0.1581(2) 0.0560 1.0000 Uani C74 C 0.1680(4) 0.2346(3) 0.1344(3) 0.0635 1.0000 Uani C75 C 0.5287(2) 0.6306(2) -0.31934(16) 0.0249 1.0000 Uani C76 C 0.6153(2) 0.6113(2) -0.33298(17) 0.0276 1.0000 Uani C77 C 0.6818(3) 0.6715(2) -0.33848(18) 0.0303 1.0000 Uani C78 C 0.6600(3) 0.7500(3) -0.3299(2) 0.0341 1.0000 Uani C79 C 0.5745(3) 0.7708(2) -0.31541(19) 0.0332 1.0000 Uani C80 C 0.5096(3) 0.7097(2) -0.31033(17) 0.0300 1.0000 Uani C81 C 0.7764(3) 0.6495(3) -0.3559(2) 0.0381 1.0000 Uani C82 C 0.8497(4) 0.7250(4) -0.3369(5) 0.1097 1.0000 Uani C83 C 0.8166(5) 0.5993(5) -0.3159(4) 0.0937 1.0000 Uani C84 C 0.7614(5) 0.5985(8) -0.4256(3) 0.1458 1.0000 Uani C85 C 0.5485(3) 0.8571(3) -0.3069(3) 0.0494 1.0000 Uani C86 C 0.6292(4) 0.9196(4) -0.3071(4) 0.0734 1.0000 Uani C87 C 0.4659(5) 0.8453(4) -0.3614(4) 0.0880 1.0000 Uani C88 C 0.5184(5) 0.8938(4) -0.2407(4) 0.0812 1.0000 Uani C89 C 0.1124(2) 0.1238(2) -0.35719(17) 0.0296 1.0000 Uani C90 C 0.0148(2) 0.1092(2) -0.37282(17) 0.0294 1.0000 Uani C91 C -0.0374(3) 0.0313(3) -0.38436(17) 0.0323 1.0000 Uani C92 C 0.0094(3) -0.0306(3) -0.37647(19) 0.0364 1.0000 Uani C93 C 0.1075(3) -0.0181(2) -0.35862(18) 0.0349 1.0000 Uani C94 C 0.1576(3) 0.0588(2) -0.35144(17) 0.0311 1.0000 Uani C95 C -0.1449(3) 0.0162(3) -0.4049(2) 0.0407 1.0000 Uani C96 C -0.1684(4) 0.0321(6) -0.4678(3) 0.0939 1.0000 Uani C97 C -0.1896(3) -0.0735(3) -0.4184(3) 0.0629 1.0000 Uani C98 C -0.1864(3) 0.0741(4) -0.3524(3) 0.0674 1.0000 Uani C99 C 0.1563(3) -0.0863(3) -0.3471(2) 0.0433 1.0000 Uani C100 C 0.0904(5) -0.1484(4) -0.3309(4) 0.0896 1.0000 Uani C101 C 0.2389(4) -0.0494(4) -0.2906(3) 0.0719 1.0000 Uani C102 C 0.1868(5) -0.1353(4) -0.4086(3) 0.0854 1.0000 Uani C103 C 0.6640(4) 0.2411(3) -0.0690(3) 0.0690 1.0000 Uani C104 C 0.3366(5) 0.2541(5) -0.4572(3) 0.0923 1.0000 Uani C105 C 0.4938(4) 0.5868(4) 0.4766(3) 0.0728 1.0000 Uani C106 C 0.1451(5) 0.6650(5) 0.1344(3) 0.0854 1.0000 Uani C107 C 0.0639(6) 0.6783(4) 0.3058(4) 0.0888 1.0000 Uani C108 C 0.3023(8) 0.7549(7) 0.4519(7) 0.1525 1.0000 Uani C109 C 0.3260(9) 0.600(1) 0.2712(6) 0.1734 1.0000 Uani C111 C 0.4972(12) 0.831(1) 0.2701(8) 0.1932 1.0000 Uani H1 H 0.7169 0.3327 -0.0783 0.0500 1.0000 Uiso H2 H 0.4421 0.3527 -0.4042 0.0500 1.0000 Uiso H3 H 0.4131 0.6439 0.4332 0.0500 1.0000 Uiso H4 H 0.2525 0.5845 0.1424 0.0500 1.0000 Uiso H5 H 0.0700 0.5645 0.2874 0.0500 1.0000 Uiso H6 H 0.2548 0.6450 0.4426 0.0500 1.0000 Uiso H7 H 0.1925 0.6305 0.2608 0.0500 1.0000 Uiso H21 H 0.8739 0.6555 0.1674 0.0308 1.0000 Uiso H31 H 0.8531 0.5726 0.2408 0.0314 1.0000 Uiso H71 H 0.6180 0.3027 0.2216 0.0376 1.0000 Uiso H81 H 0.4716 0.2133 0.1391 0.0373 1.0000 Uiso H121 H 0.3136 0.1766 -0.0997 0.0329 1.0000 Uiso H181 H 0.7129 0.6256 -0.0704 0.0275 1.0000 Uiso H221 H 0.6084 0.6137 -0.2053 0.0307 1.0000 Uiso H281 H 0.2181 0.1603 -0.2354 0.0318 1.0000 Uiso H321 H 0.0377 0.1588 -0.4695 0.0402 1.0000 Uiso H331 H 0.0148 0.2838 -0.5033 0.0428 1.0000 Uiso H371 H 0.2032 0.5720 -0.4571 0.0411 1.0000 Uiso H381 H 0.3784 0.6296 -0.4103 0.0414 1.0000 Uiso H481 H 0.8621 0.5540 -0.0420 0.0310 1.0000 Uiso H501 H 1.0441 0.7795 0.0275 0.0380 1.0000 Uiso H521 H 0.8252 0.7464 0.1185 0.0294 1.0000 Uiso H541 H 1.1178 0.6657 -0.1127 0.0757 1.0000 Uiso H542 H 1.1306 0.7207 -0.0353 0.0757 1.0000 Uiso H543 H 1.0504 0.7341 -0.0877 0.0757 1.0000 Uiso H551 H 0.9786 0.5557 -0.1706 0.0646 1.0000 Uiso H552 H 0.9088 0.6218 -0.1460 0.0646 1.0000 Uiso H553 H 0.8984 0.5351 -0.1323 0.0646 1.0000 Uiso H561 H 1.0984 0.5340 -0.0905 0.0731 1.0000 Uiso H562 H 1.1088 0.5858 -0.0128 0.0731 1.0000 Uiso H563 H 1.0169 0.5142 -0.0528 0.0731 1.0000 Uiso H581 H 1.0142 0.9072 0.2363 0.0537 1.0000 Uiso H582 H 1.0414 0.8157 0.2016 0.0537 1.0000 Uiso H583 H 0.9331 0.8238 0.2077 0.0537 1.0000 Uiso H591 H 1.0889 0.9599 0.1631 0.0734 1.0000 Uiso H592 H 1.0634 0.9086 0.0847 0.0734 1.0000 Uiso H593 H 1.1179 0.8683 0.1324 0.0734 1.0000 Uiso H601 H 0.9228 0.9721 0.1665 0.0704 1.0000 Uiso H602 H 0.8888 0.9201 0.0885 0.0704 1.0000 Uiso H603 H 0.8412 0.8892 0.1397 0.0704 1.0000 Uiso H621 H 0.4180 0.0817 -0.0518 0.0389 1.0000 Uiso H641 H 0.1941 -0.0025 0.0159 0.0395 1.0000 Uiso H661 H 0.3094 0.2483 0.0884 0.0335 1.0000 Uiso H681 H 0.3593 -0.1292 -0.1509 0.0891 1.0000 Uiso H682 H 0.4305 -0.0464 -0.0987 0.0891 1.0000 Uiso H683 H 0.3437 -0.0366 -0.1486 0.0891 1.0000 Uiso H691 H 0.1996 -0.1612 -0.1427 0.0833 1.0000 Uiso H692 H 0.1821 -0.0686 -0.1388 0.0833 1.0000 Uiso H693 H 0.1559 -0.1032 -0.0832 0.0833 1.0000 Uiso H701 H 0.3255 -0.1769 -0.0632 0.1085 1.0000 Uiso H702 H 0.3929 -0.0953 -0.0066 0.1085 1.0000 Uiso H703 H 0.2834 -0.1184 -0.0030 0.1085 1.0000 Uiso H721 H 0.0274 0.1062 0.0973 0.0678 1.0000 Uiso H722 H 0.0526 0.1159 0.0313 0.0678 1.0000 Uiso H723 H 0.0720 0.0340 0.0479 0.0678 1.0000 Uiso H731 H 0.1571 0.1185 0.1883 0.0736 1.0000 Uiso H732 H 0.2660 0.1381 0.1821 0.0736 1.0000 Uiso H733 H 0.2018 0.0472 0.1379 0.0736 1.0000 Uiso H741 H 0.1218 0.2446 0.1644 0.0835 1.0000 Uiso H742 H 0.2310 0.2673 0.1599 0.0835 1.0000 Uiso H743 H 0.1475 0.2567 0.0993 0.0835 1.0000 Uiso H761 H 0.6306 0.5532 -0.3382 0.0381 1.0000 Uiso H781 H 0.7079 0.7940 -0.3338 0.0463 1.0000 Uiso H801 H 0.4471 0.7226 -0.2998 0.0415 1.0000 Uiso H821 H 0.9115 0.7085 -0.3465 0.1347 1.0000 Uiso H822 H 0.8321 0.7646 -0.3551 0.1347 1.0000 Uiso H823 H 0.8620 0.7534 -0.2858 0.1347 1.0000 Uiso H831 H 0.8766 0.5839 -0.3277 0.1529 1.0000 Uiso H832 H 0.8261 0.6333 -0.2689 0.1529 1.0000 Uiso H833 H 0.7700 0.5466 -0.3264 0.1529 1.0000 Uiso H841 H 0.8210 0.5823 -0.4381 0.1408 1.0000 Uiso H842 H 0.7344 0.6290 -0.4521 0.1408 1.0000 Uiso H843 H 0.7152 0.5450 -0.4352 0.1408 1.0000 Uiso H861 H 0.6091 0.9741 -0.3025 0.1108 1.0000 Uiso H862 H 0.6487 0.8971 -0.3512 0.1108 1.0000 Uiso H863 H 0.6830 0.9269 -0.2727 0.1108 1.0000 Uiso H871 H 0.4480 0.9001 -0.3573 0.1251 1.0000 Uiso H872 H 0.4872 0.8212 -0.4042 0.1251 1.0000 Uiso H873 H 0.4128 0.8060 -0.3601 0.1251 1.0000 Uiso H881 H 0.5023 0.9498 -0.2351 0.1217 1.0000 Uiso H882 H 0.5733 0.9004 -0.2054 0.1217 1.0000 Uiso H883 H 0.4649 0.8558 -0.2388 0.1217 1.0000 Uiso H901 H -0.0191 0.1558 -0.3755 0.0364 1.0000 Uiso H921 H -0.0279 -0.0854 -0.3835 0.0412 1.0000 Uiso H941 H 0.2286 0.0682 -0.3416 0.0352 1.0000 Uiso H961 H -0.2375 0.0244 -0.4828 0.1199 1.0000 Uiso H962 H -0.1413 -0.0063 -0.5025 0.1199 1.0000 Uiso H963 H -0.1402 0.0918 -0.4605 0.1199 1.0000 Uiso H971 H -0.2579 -0.0825 -0.4310 0.0729 1.0000 Uiso H972 H -0.1633 -0.1126 -0.4544 0.0729 1.0000 Uiso H973 H -0.1716 -0.0877 -0.3784 0.0729 1.0000 Uiso H981 H -0.2554 0.0655 -0.3654 0.0764 1.0000 Uiso H982 H -0.1597 0.1344 -0.3450 0.0764 1.0000 Uiso H983 H -0.1689 0.0657 -0.3105 0.0764 1.0000 Uiso H1001 H 0.1237 -0.1923 -0.3220 0.1260 1.0000 Uiso H1002 H 0.0336 -0.1753 -0.3647 0.1260 1.0000 Uiso H1003 H 0.0688 -0.1170 -0.2878 0.1260 1.0000 Uiso H1011 H 0.2720 -0.0952 -0.2847 0.0881 1.0000 Uiso H1012 H 0.2871 -0.0102 -0.3006 0.0881 1.0000 Uiso H1013 H 0.2202 -0.0178 -0.2500 0.0881 1.0000 Uiso H1021 H 0.2177 -0.1828 -0.4025 0.1081 1.0000 Uiso H1022 H 0.2294 -0.1014 -0.4232 0.1081 1.0000 Uiso H1023 H 0.1289 -0.1644 -0.4454 0.1081 1.0000 Uiso H1031 H 0.7130 0.2159 -0.0924 0.0855 1.0000 Uiso H1032 H 0.6060 0.2340 -0.0999 0.0855 1.0000 Uiso H1033 H 0.6517 0.2127 -0.0377 0.0855 1.0000 Uiso H1041 H 0.3836 0.2324 -0.4821 0.0949 1.0000 Uiso H1042 H 0.2914 0.2768 -0.4831 0.0949 1.0000 Uiso H1043 H 0.2996 0.2096 -0.4474 0.0949 1.0000 Uiso H1051 H 0.4370 0.5672 0.4912 0.0911 1.0000 Uiso H1052 H 0.5353 0.6335 0.5154 0.0911 1.0000 Uiso H1053 H 0.5291 0.5398 0.4621 0.0911 1.0000 Uiso H1061 H 0.1050 0.6371 0.1567 0.1215 1.0000 Uiso H1062 H 0.1710 0.7238 0.1648 0.1215 1.0000 Uiso H1063 H 0.1032 0.6668 0.0949 0.1215 1.0000 Uiso H1071 H 0.1026 0.7285 0.3047 0.1000 1.0000 Uiso H1072 H 0.0534 0.6889 0.3510 0.1000 1.0000 Uiso H1073 H 0.0014 0.6662 0.2758 0.1000 1.0000 Uiso H1081 H 0.3673 0.7857 0.4560 0.1593 1.0000 Uiso H1082 H 0.2783 0.7819 0.4915 0.1593 1.0000 Uiso H1083 H 0.2612 0.7536 0.4126 0.1593 1.0000 Uiso H1091 H 0.3771 0.5793 0.2494 0.2215 1.0000 Uiso H1092 H 0.3498 0.6522 0.3094 0.2215 1.0000 Uiso H1093 H 0.3014 0.5550 0.2894 0.2215 1.0000 Uiso 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 0.01618(19) 0.0223(2) 0.01760(19) 0.00982(15) 0.00264(14) -0.00125(14) Zn2 0.0176(2) 0.0296(2) 0.0183(2) 0.01104(16) 0.00163(15) 0.00027(16) O1 0.0360(15) 0.0400(15) 0.0375(15) 0.0169(12) 0.0168(12) 0.0141(12) O2 0.0349(15) 0.0446(16) 0.0282(14) 0.0026(12) 0.0128(11) 0.0000(12) O3 0.0424(19) 0.087(3) 0.072(2) 0.032(2) 0.0281(17) 0.0107(18) O4 0.076(3) 0.096(3) 0.077(3) 0.054(2) 0.044(2) 0.042(2) O5 0.126(4) 0.101(4) 0.127(5) -0.002(3) 0.086(4) -0.049(3) O6 0.050(3) 0.123(5) 0.229(7) 0.085(5) 0.062(4) 0.018(3) O7 0.075(4) 0.421(14) 0.201(7) 0.26(1) 0.049(4) 0.069(6) O9 0.22(1) 0.298(13) 0.269(13) 0.155(11) 0.14(1) 0.021(9) O10 0.138(8) 0.394(18) 0.269(13) 0.109(13) 0.102(9) 0.01(1) O11 0.225(11) 0.420(19) 0.297(14) 0.290(15) 0.12(1) 0.147(12) O12 0.104(5) 0.103(5) 0.291(12) -0.005(6) 0.051(6) 0.042(4) N1 0.0187(13) 0.0239(14) 0.0185(13) 0.0089(11) 0.0030(11) 0.0017(11) N2 0.0127(12) 0.0227(14) 0.0229(14) 0.0095(11) 0.002(1) -0.002(1) N3 0.0169(13) 0.0248(14) 0.0222(14) 0.0118(12) 0.0035(11) 0.0002(11) N4 0.0194(13) 0.0244(14) 0.0213(14) 0.0110(12) 0.0047(11) 0.0007(11) N5 0.0200(14) 0.0269(15) 0.0216(14) 0.0125(12) 0.0038(11) 0.0017(11) N6 0.0225(14) 0.0348(16) 0.0190(14) 0.0114(12) 0.0039(11) 0.0050(12) N7 0.0205(14) 0.0374(17) 0.0218(14) 0.0132(13) 0.0034(11) 0.0019(12) N8 0.0174(13) 0.0287(15) 0.0181(14) 0.0086(12) 0.0014(11) 0.0004(11) N9 0.0292(18) 0.058(2) 0.0290(17) 0.0191(16) 0.0021(14) 0.0046(16) N10 0.053(2) 0.051(2) 0.062(3) 0.037(2) -0.0116(19) 0.0024(19) N11 0.042(2) 0.060(3) 0.047(2) 0.0238(19) 0.0103(17) 0.0203(19) N12 0.027(2) 0.089(3) 0.059(3) 0.042(2) 0.0092(17) 0.010(2) C1 0.0167(15) 0.0212(16) 0.0231(16) 0.0076(13) 0.0036(13) 0.0018(12) C2 0.0231(17) 0.0259(18) 0.0250(17) 0.0094(14) 0.0031(14) 0.0011(14) C3 0.0233(17) 0.0296(18) 0.0213(17) 0.0087(14) 0.0020(13) 0.0009(14) C4 0.0167(15) 0.0276(17) 0.0195(16) 0.0088(13) 0.0050(12) 0.0046(13) C5 0.0220(16) 0.0286(18) 0.0148(15) 0.0070(13) 0.0060(13) 0.0035(14) C6 0.0199(16) 0.0253(17) 0.0200(16) 0.0097(13) 0.0044(13) 0.0050(13) C7 0.0283(18) 0.0305(19) 0.0246(17) 0.0154(15) 0.0052(14) 0.0022(15) C8 0.0278(18) 0.0306(19) 0.0329(19) 0.0186(16) 0.0100(15) 0.0044(15) C9 0.0218(16) 0.0226(16) 0.0249(17) 0.0141(14) 0.0076(13) 0.0034(13) C10 0.0201(16) 0.0225(17) 0.0241(17) 0.0100(14) 0.0083(13) 0.0019(13) C11 0.0177(16) 0.0244(17) 0.0266(17) 0.0133(14) 0.0060(13) -0.0019(13) C12 0.0199(16) 0.0236(17) 0.0287(18) 0.0127(14) 0.0022(13) -0.0014(13) C13 0.0199(16) 0.0237(17) 0.0257(17) 0.0106(14) 0.0034(13) -0.0020(13) C14 0.0192(15) 0.0206(16) 0.0204(16) 0.0092(13) 0.0051(13) 0.0017(13) C15 0.0141(15) 0.0238(17) 0.0207(16) 0.0105(13) 0.0048(12) 0.0009(12) C16 0.0159(15) 0.0215(16) 0.0185(15) 0.0076(13) 0.0040(12) 0.0017(12) C17 0.0170(15) 0.0221(16) 0.0244(17) 0.0105(14) 0.0048(13) 0.0005(13) C18 0.0222(16) 0.0237(17) 0.0193(16) 0.0102(13) 0.0022(13) -0.0018(13) C19 0.0177(15) 0.0205(16) 0.0240(17) 0.0088(13) 0.0053(13) 0.0002(13) C20 0.0206(16) 0.0177(16) 0.0181(16) 0.0053(13) 0.0040(12) 0.0027(13) C21 0.0212(16) 0.0281(18) 0.0235(17) 0.0126(14) 0.0055(13) 0.0041(14) C22 0.0208(16) 0.0251(17) 0.0254(17) 0.0127(14) 0.0053(13) 0.0020(13) C23 0.0192(16) 0.0229(17) 0.0210(16) 0.0104(13) 0.0030(13) 0.0011(13) C24 0.0174(15) 0.0227(16) 0.0196(16) 0.0094(13) 0.0056(12) 0.0012(13) C25 0.0151(15) 0.0250(17) 0.0199(16) 0.0079(13) 0.0041(12) 0.0008(13) C26 0.0160(15) 0.0245(17) 0.0237(17) 0.0107(14) 0.0043(13) 0.0010(13) C27 0.0190(16) 0.0224(17) 0.0237(17) 0.0093(14) 0.0025(13) 0.0002(13) C28 0.0213(17) 0.0261(18) 0.0247(17) 0.0101(14) 0.0040(14) -0.0022(14) C29 0.0207(17) 0.0279(18) 0.0217(17) 0.0077(14) 0.0023(13) -0.0032(14) C30 0.0196(16) 0.0325(19) 0.0217(17) 0.0063(15) 0.0037(13) -0.0023(14) C31 0.0196(16) 0.036(2) 0.0200(17) 0.0084(15) 0.0019(13) -0.0004(14) C32 0.0243(18) 0.046(2) 0.0210(17) 0.0116(16) -0.0006(14) -0.0034(16) C33 0.0227(18) 0.052(2) 0.0225(18) 0.0150(17) -0.0009(14) 0.0016(16) C34 0.0183(16) 0.046(2) 0.0224(17) 0.0154(16) 0.0044(13) 0.0029(15) C35 0.0234(17) 0.049(2) 0.0161(16) 0.0126(16) 0.0019(13) 0.0073(16) C36 0.0258(18) 0.038(2) 0.0183(16) 0.0126(15) 0.0059(13) 0.0070(15) C37 0.0293(19) 0.045(2) 0.0242(18) 0.0196(17) 0.0031(14) 0.0099(16) C38 0.0330(19) 0.039(2) 0.0231(17) 0.0180(16) 0.0095(15) 0.0086(16) C39 0.0244(17) 0.035(2) 0.0199(17) 0.0140(15) 0.0063(13) 0.0069(15) C40 0.0222(17) 0.0315(19) 0.0228(17) 0.0147(14) 0.0112(13) 0.0061(14) C41 0.0278(18) 0.0316(19) 0.0198(17) 0.0103(14) 0.0051(14) 0.0032(15) C42 0.030(2) 0.038(2) 0.0226(17) 0.0157(16) 0.0061(15) 0.0071(16) C43 0.033(2) 0.038(2) 0.033(2) 0.0147(18) -0.0010(16) 0.0035(17) C44 0.0262(18) 0.052(2) 0.0229(18) 0.0188(17) 0.0028(14) 0.0089(17) C45 0.0252(19) 0.063(3) 0.028(2) 0.0196(19) 0.0063(15) 0.0153(19) C46 0.030(2) 0.064(3) 0.029(2) 0.0226(19) 0.0035(16) 0.013(2) C47 0.0131(15) 0.0269(17) 0.0242(17) 0.0122(14) 0.0010(12) 0.0010(13) C48 0.0205(16) 0.0253(17) 0.0236(17) 0.0109(14) 0.0033(13) 0.0002(13) C49 0.0229(17) 0.0317(19) 0.0292(18) 0.0148(15) 0.0081(14) 0.0055(14) C50 0.0215(17) 0.0329(19) 0.0329(19) 0.0166(16) 0.0058(14) -0.0015(14) C51 0.0266(18) 0.0250(18) 0.0273(18) 0.0121(15) 0.0019(14) -0.0024(14) C52 0.0210(16) 0.0243(17) 0.0249(17) 0.0098(14) 0.0034(13) -0.0008(13) C53 0.033(2) 0.040(2) 0.045(2) 0.0145(18) 0.0225(18) 0.0023(17) C54 0.059(3) 0.048(3) 0.071(3) 0.019(2) 0.046(3) 0.001(2) C55 0.060(3) 0.050(3) 0.038(2) 0.008(2) 0.025(2) 0.006(2) C56 0.036(2) 0.061(3) 0.082(4) 0.027(3) 0.031(2) 0.019(2) C57 0.035(2) 0.0284(19) 0.034(2) 0.0080(16) 0.0028(16) -0.0099(16) C58 0.049(3) 0.045(2) 0.029(2) 0.0056(18) -0.0006(18) -0.009(2) C59 0.065(3) 0.047(3) 0.058(3) 0.004(2) 0.016(3) -0.028(2) C60 0.069(3) 0.032(2) 0.058(3) 0.005(2) -0.003(3) 0.004(2) C61 0.0200(16) 0.0271(18) 0.0260(17) 0.0160(14) 0.0031(13) 0.0003(13) C62 0.0267(18) 0.0281(19) 0.035(2) 0.0162(16) 0.0094(15) 0.0048(15) C63 0.0302(19) 0.0226(18) 0.037(2) 0.0151(16) 0.0061(16) 0.0009(14) C64 0.0303(19) 0.0274(19) 0.037(2) 0.0182(16) 0.0051(16) -0.0060(15) C65 0.0256(18) 0.034(2) 0.0276(18) 0.0174(16) 0.0048(14) -0.0015(15) C66 0.0246(17) 0.0279(18) 0.0267(18) 0.0129(15) 0.0029(14) -0.0023(14) C67 0.040(2) 0.027(2) 0.055(3) 0.0138(19) 0.0153(19) 0.0056(17) C68 0.112(5) 0.037(3) 0.065(3) 0.010(2) 0.040(3) 0.006(3) C69 0.065(4) 0.049(3) 0.107(5) -0.012(3) 0.007(4) 0.001(3) C70 0.105(5) 0.056(3) 0.093(5) 0.041(3) 0.041(4) 0.035(3) C71 0.033(2) 0.042(2) 0.037(2) 0.0143(18) 0.0155(17) -0.0045(17) C72 0.027(2) 0.076(3) 0.056(3) 0.018(3) 0.014(2) -0.004(2) C73 0.057(3) 0.073(3) 0.040(2) 0.027(2) 0.016(2) -0.009(2) C74 0.067(3) 0.051(3) 0.073(4) 0.012(3) 0.049(3) 0.004(2) C75 0.0254(17) 0.0331(19) 0.0206(17) 0.0152(15) 0.0060(13) 0.0036(15) C76 0.0257(18) 0.036(2) 0.0264(18) 0.0168(16) 0.0072(14) 0.0056(15) C77 0.0276(19) 0.038(2) 0.0293(19) 0.0150(16) 0.0113(15) 0.0046(16) C78 0.032(2) 0.040(2) 0.040(2) 0.0220(18) 0.0168(17) 0.0043(16) C79 0.035(2) 0.037(2) 0.038(2) 0.0221(17) 0.0140(17) 0.0068(16) C80 0.0273(18) 0.043(2) 0.0277(18) 0.0205(17) 0.0109(15) 0.0063(16) C81 0.0248(19) 0.043(2) 0.047(2) 0.0137(19) 0.0175(17) 0.0029(17) C82 0.038(3) 0.063(4) 0.209(9) 0.014(5) 0.058(4) 0.006(3) C83 0.059(4) 0.137(7) 0.127(6) 0.078(5) 0.044(4) 0.052(4) C84 0.050(4) 0.287(13) 0.050(4) -0.010(5) 0.020(3) 0.053(6) C85 0.050(3) 0.044(3) 0.079(3) 0.042(2) 0.033(2) 0.017(2) C86 0.069(4) 0.054(3) 0.124(5) 0.052(4) 0.049(4) 0.017(3) C87 0.079(4) 0.082(4) 0.135(6) 0.077(5) 0.015(4) 0.033(4) C88 0.101(5) 0.052(3) 0.119(5) 0.041(3) 0.074(4) 0.029(3) C89 0.0253(18) 0.036(2) 0.0225(17) 0.0088(15) 0.0018(14) -0.0028(15) C90 0.0229(17) 0.036(2) 0.0242(17) 0.0094(15) -0.0001(14) -0.0043(15) C91 0.0238(18) 0.044(2) 0.0224(18) 0.0100(16) -0.0018(14) -0.0072(16) C92 0.036(2) 0.036(2) 0.0273(19) 0.0086(16) -0.0038(16) -0.0109(17) C93 0.037(2) 0.032(2) 0.0273(19) 0.0067(16) -0.0022(16) -0.0023(16) C94 0.0261(18) 0.035(2) 0.0223(17) 0.0028(15) -0.0021(14) -0.0018(15) C95 0.029(2) 0.052(3) 0.034(2) 0.0158(19) -0.0009(16) -0.0112(18) C96 0.038(3) 0.176(7) 0.072(4) 0.078(5) -0.020(3) -0.027(4) C97 0.036(2) 0.058(3) 0.073(3) 0.003(3) 0.014(2) -0.015(2) C98 0.032(2) 0.064(3) 0.082(4) 0.002(3) 0.005(2) -0.002(2) C99 0.046(2) 0.034(2) 0.044(2) 0.0108(19) -0.0002(19) 0.0055(18) C100 0.072(4) 0.077(4) 0.147(7) 0.075(5) 0.017(4) 0.014(3) C101 0.078(4) 0.054(3) 0.072(4) 0.025(3) -0.024(3) 0.009(3) C102 0.106(5) 0.082(4) 0.065(4) 0.016(3) 0.009(4) 0.054(4) C103 0.074(4) 0.040(3) 0.086(4) 0.008(3) 0.030(3) 0.015(3) C104 0.066(4) 0.095(5) 0.066(4) -0.026(3) 0.030(3) -0.023(3) C105 0.065(4) 0.097(5) 0.060(3) 0.033(3) 0.025(3) -0.003(3) C106 0.092(5) 0.116(6) 0.076(4) 0.049(4) 0.041(4) 0.051(4) C107 0.110(6) 0.066(4) 0.076(4) 0.018(3) 0.028(4) -0.021(4) C108 0.114(8) 0.102(7) 0.198(12) -0.002(7) 0.034(8) 0.029(6) C109 0.15(1) 0.249(15) 0.132(9) 0.043(9) 0.057(8) 0.143(11) C111 0.255(16) 0.212(14) 0.266(17) 0.174(14) 0.202(15) 0.180(14) _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . O1 . 2.137(3) yes Zn1 . N1 . 2.071(3) yes Zn1 . N2 . 2.073(3) yes Zn1 . N3 . 2.070(3) yes Zn1 . N4 . 2.084(3) yes Zn2 . O2 . 2.110(3) yes Zn2 . N5 . 2.032(3) yes Zn2 . N6 . 2.074(3) yes Zn2 . N7 . 2.085(3) yes Zn2 . N8 . 2.041(3) yes O1 . C103 . 1.419(6) yes O1 . H1 . 1.134 no O2 . C104 . 1.405(6) yes O2 . H2 . 1.072 no O3 . C105 . 1.412(7) yes O3 . H3 . 0.999 no O4 . C106 . 1.410(7) yes O4 . H4 . 1.121 no O5 . C107 . 1.40(1) yes O5 . H5 . 0.927 no O6 . C108 . 1.342(12) yes O6 . H6 . 0.908 no O7 . C109 . 1.225(12) yes O7 . H7 . 1.276 no O12 . C111 . 1.367(14) yes N1 . C1 . 1.386(4) yes N1 . C4 . 1.356(4) yes N2 . C16 . 1.346(4) yes N2 . C19 . 1.383(4) yes N3 . C11 . 1.382(4) yes N3 . C14 . 1.348(4) yes N4 . C6 . 1.347(4) yes N4 . C9 . 1.390(4) yes N5 . C21 . 1.394(4) yes N5 . C24 . 1.354(4) yes N6 . C36 . 1.346(4) yes N6 . C39 . 1.381(5) yes N7 . C31 . 1.384(5) yes N7 . C34 . 1.349(5) yes N8 . C26 . 1.338(4) yes N8 . C29 . 1.395(4) yes N9 . C42 . 1.147(5) yes N10 . C43 . 1.148(5) yes N11 . C45 . 1.149(6) yes N12 . C46 . 1.156(6) yes C1 . C2 . 1.427(5) yes C1 . C20 . 1.421(5) yes C2 . C3 . 1.368(5) yes C2 . H21 . 0.997 no C3 . C4 . 1.421(5) yes C3 . H31 . 1.004 no C4 . C5 . 1.450(5) yes C5 . C6 . 1.456(5) yes C5 . C41 . 1.406(5) yes C6 . C7 . 1.438(5) yes C7 . C8 . 1.353(5) yes C7 . H71 . 1.011 no C8 . C9 . 1.425(5) yes C8 . H81 . 1.008 no C9 . C10 . 1.399(5) yes C10 . C11 . 1.404(5) yes C10 . C61 . 1.493(4) yes C11 . C12 . 1.426(5) yes C12 . C13 . 1.379(5) yes C12 . H121 . 1.013 no C13 . C14 . 1.433(5) yes C13 . C27 . 1.431(5) yes C14 . C15 . 1.431(4) yes C15 . C16 . 1.432(4) yes C15 . C25 . 1.431(4) yes C16 . C17 . 1.447(4) yes C17 . C18 . 1.364(5) yes C17 . C23 . 1.446(5) yes C18 . C19 . 1.437(5) yes C18 . H181 . 1.011 no C19 . C20 . 1.403(5) yes C20 . C47 . 1.492(4) yes C21 . C22 . 1.428(5) yes C21 . C40 . 1.402(5) yes C22 . C23 . 1.368(5) yes C22 . H221 . 1.005 no C23 . C24 . 1.439(4) yes C24 . C25 . 1.427(4) yes C25 . C26 . 1.439(5) yes C26 . C27 . 1.439(5) yes C27 . C28 . 1.376(5) yes C28 . C29 . 1.427(5) yes C28 . H281 . 1.008 no C29 . C30 . 1.419(5) yes C30 . C31 . 1.419(5) yes C30 . C89 . 1.489(5) yes C31 . C32 . 1.433(5) yes C32 . C33 . 1.368(6) yes C32 . H321 . 1.006 no C33 . C34 . 1.417(5) yes C33 . H331 . 1.005 no C34 . C35 . 1.465(6) yes C35 . C36 . 1.458(5) yes C35 . C44 . 1.380(5) yes C36 . C37 . 1.427(5) yes C37 . C38 . 1.359(5) yes C37 . H371 . 1.015 no C38 . C39 . 1.436(5) yes C38 . H381 . 1.009 no C39 . C40 . 1.419(5) yes C40 . C75 . 1.504(5) yes C41 . C42 . 1.426(5) yes C41 . C43 . 1.436(5) yes C44 . C45 . 1.431(6) yes C44 . C46 . 1.434(6) yes C47 . C48 . 1.389(5) yes C47 . C52 . 1.391(5) yes C48 . C49 . 1.389(5) yes C48 . H481 . 1.011 no C49 . C50 . 1.393(5) yes C49 . C53 . 1.529(5) yes C50 . C51 . 1.406(5) yes C50 . H501 . 1.004 no C51 . C52 . 1.389(5) yes C51 . C57 . 1.539(5) yes C52 . H521 . 0.997 no C53 . C54 . 1.525(6) yes C53 . C55 . 1.550(7) yes C53 . C56 . 1.529(7) yes C54 . H541 . 0.996 no C54 . H542 . 0.993 no C54 . H543 . 1.030 no C55 . H551 . 0.999 no C55 . H552 . 0.989 no C55 . H553 . 1.007 no C56 . H561 . 1.005 no C56 . H562 . 1.008 no C56 . H563 . 0.996 no C57 . C58 . 1.542(6) yes C57 . C59 . 1.523(6) yes C57 . C60 . 1.523(7) yes C58 . H581 . 0.987 no C58 . H582 . 1.021 no C58 . H583 . 0.998 no C59 . H591 . 0.999 no C59 . H592 . 1.000 no C59 . H593 . 1.022 no C60 . H601 . 1.006 no C60 . H602 . 1.009 no C60 . H603 . 0.984 no C61 . C62 . 1.388(5) yes C61 . C66 . 1.386(5) yes C62 . C63 . 1.393(5) yes C62 . H621 . 1.002 no C63 . C64 . 1.402(5) yes C63 . C67 . 1.536(5) yes C64 . C65 . 1.388(5) yes C64 . H641 . 1.001 no C65 . C66 . 1.401(5) yes C65 . C71 . 1.533(5) yes C66 . H661 . 1.005 no C67 . C68 . 1.523(7) yes C67 . C69 . 1.534(8) yes C67 . C70 . 1.513(7) yes C68 . H681 . 0.996 no C68 . H682 . 0.988 no C68 . H683 . 1.036 no C69 . H691 . 1.011 no C69 . H692 . 0.982 no C69 . H693 . 1.030 no C70 . H701 . 1.002 no C70 . H702 . 1.017 no C70 . H703 . 1.004 no C71 . C72 . 1.536(6) yes C71 . C73 . 1.529(6) yes C71 . C74 . 1.527(7) yes C72 . H721 . 0.999 no C72 . H722 . 0.988 no C72 . H723 . 1.030 no C73 . H731 . 1.007 no C73 . H732 . 0.982 no C73 . H733 . 1.016 no C74 . H741 . 1.010 no C74 . H742 . 1.003 no C74 . H743 . 1.010 no C75 . C76 . 1.401(5) yes C75 . C80 . 1.385(5) yes C76 . C77 . 1.399(5) yes C76 . H761 . 1.028 no C77 . C78 . 1.389(6) yes C77 . C81 . 1.551(5) yes C78 . C79 . 1.399(5) yes C78 . H781 . 1.015 no C79 . C80 . 1.391(5) yes C79 . C85 . 1.543(6) yes C80 . H801 . 1.011 no C81 . C82 . 1.489(7) yes C81 . C83 . 1.554(8) yes C81 . C84 . 1.472(8) yes C82 . H821 . 1.012 no C82 . H822 . 0.954 no C82 . H823 . 1.055 no C83 . H831 . 0.995 no C83 . H832 . 0.992 no C83 . H833 . 1.011 no C84 . H841 . 0.998 no C84 . H842 . 0.992 no C84 . H843 . 1.022 no C85 . C86 . 1.516(7) yes C85 . C87 . 1.530(9) yes C85 . C88 . 1.548(8) yes C86 . H861 . 0.999 no C86 . H862 . 1.024 no C86 . H863 . 0.984 no C87 . H871 . 0.993 no C87 . H872 . 1.015 no C87 . H873 . 0.987 no C88 . H881 . 0.997 no C88 . H882 . 1.010 no C88 . H883 . 0.984 no C89 . C90 . 1.397(5) yes C89 . C94 . 1.406(6) yes C90 . C91 . 1.396(5) yes C90 . H901 . 1.010 no C91 . C92 . 1.386(6) yes C91 . C95 . 1.544(5) yes C92 . C93 . 1.408(6) yes C92 . H921 . 0.991 no C93 . C94 . 1.395(5) yes C93 . C99 . 1.529(6) yes C94 . H941 . 1.015 no C95 . C96 . 1.527(7) yes C95 . C97 . 1.527(7) yes C95 . C98 . 1.514(7) yes C96 . H961 . 1.000 no C96 . H962 . 1.000 no C96 . H963 . 1.018 no C97 . H971 . 0.981 no C97 . H972 . 1.016 no C97 . H973 . 1.017 no C98 . H981 . 0.992 no C98 . H982 . 1.022 no C98 . H983 . 1.001 no C99 . C100 . 1.538(8) yes C99 . C101 . 1.516(7) yes C99 . C102 . 1.509(8) yes C100 . H1001 . 1.010 no C100 . H1002 . 0.984 no C100 . H1003 . 1.045 no C101 . H1011 . 1.013 no C101 . H1012 . 1.029 no C101 . H1013 . 0.981 no C102 . H1021 . 1.024 no C102 . H1022 . 0.977 no C102 . H1023 . 1.033 no C103 . H1031 . 1.003 no C103 . H1032 . 0.982 no C103 . H1033 . 1.011 no C104 . H1041 . 0.977 no C104 . H1042 . 1.018 no C104 . H1043 . 1.000 no C105 . H1051 . 1.006 no C105 . H1052 . 1.014 no C105 . H1053 . 1.000 no C106 . H1061 . 1.010 no C106 . H1062 . 1.002 no C106 . H1063 . 1.013 no C107 . H1071 . 0.996 no C107 . H1072 . 1.000 no C107 . H1073 . 1.008 no C108 . H1081 . 1.015 no C108 . H1082 . 0.986 no C108 . H1083 . 0.982 no C109 . H1091 . 0.991 no C109 . H1092 . 0.988 no C109 . H1093 . 1.054 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Zn1 . N1 . 101.11(11) yes O1 . Zn1 . N2 . 92.6(1) yes N1 . Zn1 . N2 . 90.39(11) yes O1 . Zn1 . N3 . 94.99(11) yes N1 . Zn1 . N3 . 163.87(11) yes N2 . Zn1 . N3 . 87.9(1) yes O1 . Zn1 . N4 . 103.6(1) yes N1 . Zn1 . N4 . 87.76(11) yes N2 . Zn1 . N4 . 163.74(11) yes N3 . Zn1 . N4 . 89.41(11) yes O2 . Zn2 . N5 . 97.96(11) yes O2 . Zn2 . N6 . 98.10(11) yes N5 . Zn2 . N6 . 88.34(11) yes O2 . Zn2 . N7 . 99.05(11) yes N5 . Zn2 . N7 . 162.99(11) yes N6 . Zn2 . N7 . 89.43(11) yes O2 . Zn2 . N8 . 98.96(11) yes N5 . Zn2 . N8 . 90.15(11) yes N6 . Zn2 . N8 . 162.91(11) yes N7 . Zn2 . N8 . 87.05(11) yes Zn1 . O1 . C103 . 119.9(3) yes Zn1 . O1 . H1 . 124.701 no C103 . O1 . H1 . 87.810 no Zn2 . O2 . C104 . 126.2(3) yes Zn2 . O2 . H2 . 116.003 no C104 . O2 . H2 . 110.766 no C105 . O3 . H3 . 109.470 no C106 . O4 . H4 . 125.092 no C107 . O5 . H5 . 106.471 no C108 . O6 . H6 . 112.457 no C109 . O7 . H7 . 113.217 no Zn1 . N1 . C1 . 124.9(2) yes Zn1 . N1 . C4 . 128.5(2) yes C1 . N1 . C4 . 106.4(3) yes Zn1 . N2 . C16 . 127.0(2) yes Zn1 . N2 . C19 . 124.9(2) yes C16 . N2 . C19 . 106.3(3) yes Zn1 . N3 . C11 . 126.5(2) yes Zn1 . N3 . C14 . 126.6(2) yes C11 . N3 . C14 . 105.9(3) yes Zn1 . N4 . C6 . 128.0(2) yes Zn1 . N4 . C9 . 125.4(2) yes C6 . N4 . C9 . 106.6(3) yes Zn2 . N5 . C21 . 126.4(2) yes Zn2 . N5 . C24 . 127.2(2) yes C21 . N5 . C24 . 106.4(3) yes Zn2 . N6 . C36 . 128.5(2) yes Zn2 . N6 . C39 . 123.2(2) yes C36 . N6 . C39 . 106.5(3) yes Zn2 . N7 . C31 . 122.3(2) yes Zn2 . N7 . C34 . 124.1(2) yes C31 . N7 . C34 . 106.2(3) yes Zn2 . N8 . C26 . 126.1(2) yes Zn2 . N8 . C29 . 127.1(2) yes C26 . N8 . C29 . 106.6(3) yes N1 . C1 . C2 . 109.4(3) yes N1 . C1 . C20 . 125.4(3) yes C2 . C1 . C20 . 125.1(3) yes C1 . C2 . C3 . 106.6(3) yes C1 . C2 . H21 . 126.329 no C3 . C2 . H21 . 127.032 no C2 . C3 . C4 . 107.2(3) yes C2 . C3 . H31 . 126.128 no C4 . C3 . H31 . 126.695 no N1 . C4 . C3 . 110.3(3) yes N1 . C4 . C5 . 124.3(3) yes C3 . C4 . C5 . 125.3(3) yes C4 . C5 . C6 . 121.8(3) yes C4 . C5 . C41 . 119.9(3) yes C6 . C5 . C41 . 118.3(3) yes N4 . C6 . C5 . 124.8(3) yes N4 . C6 . C7 . 110.2(3) yes C5 . C6 . C7 . 125.0(3) yes C6 . C7 . C8 . 106.6(3) yes C6 . C7 . H71 . 126.584 no C8 . C7 . H71 . 126.776 no C7 . C8 . C9 . 107.5(3) yes C7 . C8 . H81 . 126.460 no C9 . C8 . H81 . 126.013 no N4 . C9 . C8 . 109.0(3) yes N4 . C9 . C10 . 126.1(3) yes C8 . C9 . C10 . 124.9(3) yes C9 . C10 . C11 . 126.2(3) yes C9 . C10 . C61 . 116.9(3) yes C11 . C10 . C61 . 116.9(3) yes N3 . C11 . C10 . 124.8(3) yes N3 . C11 . C12 . 110.7(3) yes C10 . C11 . C12 . 124.5(3) yes C11 . C12 . C13 . 105.8(3) yes C11 . C12 . H121 . 127.168 no C13 . C12 . H121 . 126.987 no C12 . C13 . C14 . 106.7(3) yes C12 . C13 . C27 . 134.2(3) yes C14 . C13 . C27 . 119.1(3) yes N3 . C14 . C13 . 110.9(3) yes N3 . C14 . C15 . 127.2(3) yes C13 . C14 . C15 . 121.9(3) yes C14 . C15 . C16 . 121.9(3) yes C14 . C15 . C25 . 119.1(3) yes C16 . C15 . C25 . 119.0(3) yes N2 . C16 . C15 . 126.8(3) yes N2 . C16 . C17 . 110.9(3) yes C15 . C16 . C17 . 122.3(3) yes C16 . C17 . C18 . 106.1(3) yes C16 . C17 . C23 . 118.5(3) yes C18 . C17 . C23 . 135.3(3) yes C17 . C18 . C19 . 106.9(3) yes C17 . C18 . H181 . 126.828 no C19 . C18 . H181 . 126.242 no N2 . C19 . C18 . 109.7(3) yes N2 . C19 . C20 . 125.2(3) yes C18 . C19 . C20 . 125.1(3) yes C1 . C20 . C19 . 126.1(3) yes C1 . C20 . C47 . 117.3(3) yes C19 . C20 . C47 . 116.3(3) yes N5 . C21 . C22 . 109.4(3) yes N5 . C21 . C40 . 123.9(3) yes C22 . C21 . C40 . 126.2(3) yes C21 . C22 . C23 . 107.1(3) yes C21 . C22 . H221 . 126.560 no C23 . C22 . H221 . 126.352 no C17 . C23 . C22 . 135.3(3) yes C17 . C23 . C24 . 118.0(3) yes C22 . C23 . C24 . 106.7(3) yes N5 . C24 . C23 . 110.4(3) yes N5 . C24 . C25 . 126.5(3) yes C23 . C24 . C25 . 123.1(3) yes C15 . C25 . C24 . 118.8(3) yes C15 . C25 . C26 . 119.3(3) yes C24 . C25 . C26 . 121.9(3) yes N8 . C26 . C25 . 127.7(3) yes N8 . C26 . C27 . 110.9(3) yes C25 . C26 . C27 . 121.3(3) yes C13 . C27 . C26 . 119.2(3) yes C13 . C27 . C28 . 134.5(3) yes C26 . C27 . C28 . 106.3(3) yes C27 . C28 . C29 . 106.7(3) yes C27 . C28 . H281 . 127.209 no C29 . C28 . H281 . 126.036 no N8 . C29 . C28 . 109.5(3) yes N8 . C29 . C30 . 124.5(3) yes C28 . C29 . C30 . 125.9(3) yes C29 . C30 . C31 . 124.0(3) yes C29 . C30 . C89 . 117.1(3) yes C31 . C30 . C89 . 118.8(3) yes N7 . C31 . C30 . 123.1(3) yes N7 . C31 . C32 . 109.0(3) yes C30 . C31 . C32 . 127.6(3) yes C31 . C32 . C33 . 106.9(3) yes C31 . C32 . H321 . 126.810 no C33 . C32 . H321 . 126.297 no C32 . C33 . C34 . 106.4(3) yes C32 . C33 . H331 . 127.497 no C34 . C33 . H331 . 126.051 no N7 . C34 . C33 . 111.3(3) yes N7 . C34 . C35 . 122.4(3) yes C33 . C34 . C35 . 126.2(3) yes C34 . C35 . C36 . 120.8(3) yes C34 . C35 . C44 . 118.7(3) yes C36 . C35 . C44 . 120.5(4) yes N6 . C36 . C35 . 122.3(3) yes N6 . C36 . C37 . 111.0(3) yes C35 . C36 . C37 . 126.7(3) yes C36 . C37 . C38 . 106.3(3) yes C36 . C37 . H371 . 126.214 no C38 . C37 . H371 . 127.456 no C37 . C38 . C39 . 107.2(3) yes C37 . C38 . H381 . 126.248 no C39 . C38 . H381 . 126.507 no N6 . C39 . C38 . 108.8(3) yes N6 . C39 . C40 . 124.9(3) yes C38 . C39 . C40 . 126.0(3) yes C21 . C40 . C39 . 125.4(3) yes C21 . C40 . C75 . 117.2(3) yes C39 . C40 . C75 . 117.3(3) yes C5 . C41 . C42 . 124.9(3) yes C5 . C41 . C43 . 125.7(3) yes C42 . C41 . C43 . 109.0(3) yes N9 . C42 . C41 . 174.3(4) yes N10 . C43 . C41 . 174.9(4) yes C35 . C44 . C45 . 125.0(4) yes C35 . C44 . C46 . 122.9(4) yes C45 . C44 . C46 . 111.5(3) yes N11 . C45 . C44 . 175.3(4) yes N12 . C46 . C44 . 174.6(5) yes C20 . C47 . C48 . 116.5(3) yes C20 . C47 . C52 . 124.1(3) yes C48 . C47 . C52 . 119.4(3) yes C47 . C48 . C49 . 122.0(3) yes C47 . C48 . H481 . 118.604 no C49 . C48 . H481 . 119.362 no C48 . C49 . C50 . 117.6(3) yes C48 . C49 . C53 . 119.4(3) yes C50 . C49 . C53 . 123.0(3) yes C49 . C50 . C51 . 121.8(3) yes C49 . C50 . H501 . 119.310 no C51 . C50 . H501 . 118.891 no C50 . C51 . C52 . 118.7(3) yes C50 . C51 . C57 . 121.7(3) yes C52 . C51 . C57 . 119.6(3) yes C47 . C52 . C51 . 120.5(3) yes C47 . C52 . H521 . 119.507 no C51 . C52 . H521 . 120.017 no C49 . C53 . C54 . 112.3(3) yes C49 . C53 . C55 . 110.0(3) yes C54 . C53 . C55 . 108.9(4) yes C49 . C53 . C56 . 108.8(3) yes C54 . C53 . C56 . 109.2(4) yes C55 . C53 . C56 . 107.5(4) yes C53 . C54 . H541 . 111.386 no C53 . C54 . H542 . 111.205 no H541 . C54 . H542 . 110.368 no C53 . C54 . H543 . 108.646 no H541 . C54 . H543 . 107.436 no H542 . C54 . H543 . 107.636 no C53 . C55 . H551 . 109.344 no C53 . C55 . H552 . 109.314 no H551 . C55 . H552 . 110.464 no C53 . C55 . H553 . 108.898 no H551 . C55 . H553 . 108.964 no H552 . C55 . H553 . 109.832 no C53 . C56 . H561 . 109.866 no C53 . C56 . H562 . 109.408 no H561 . C56 . H562 . 108.448 no C53 . C56 . H563 . 110.453 no H561 . C56 . H563 . 109.412 no H562 . C56 . H563 . 109.220 no C51 . C57 . C58 . 108.4(3) yes C51 . C57 . C59 . 112.4(3) yes C58 . C57 . C59 . 106.5(4) yes C51 . C57 . C60 . 109.1(3) yes C58 . C57 . C60 . 109.3(4) yes C59 . C57 . C60 . 111.1(4) yes C57 . C58 . H581 . 110.570 no C57 . C58 . H582 . 108.500 no H581 . C58 . H582 . 108.745 no C57 . C58 . H583 . 110.327 no H581 . C58 . H583 . 110.681 no H582 . C58 . H583 . 107.936 no C57 . C59 . H591 . 111.052 no C57 . C59 . H592 . 111.045 no H591 . C59 . H592 . 109.591 no C57 . C59 . H593 . 109.551 no H591 . C59 . H593 . 107.790 no H592 . C59 . H593 . 107.696 no C57 . C60 . H601 . 108.840 no C57 . C60 . H602 . 108.751 no H601 . C60 . H602 . 108.336 no C57 . C60 . H603 . 110.521 no H601 . C60 . H603 . 110.304 no H602 . C60 . H603 . 110.036 no C10 . C61 . C62 . 120.9(3) yes C10 . C61 . C66 . 118.8(3) yes C62 . C61 . C66 . 120.3(3) yes C61 . C62 . C63 . 121.1(3) yes C61 . C62 . H621 . 118.374 no C63 . C62 . H621 . 120.557 no C62 . C63 . C64 . 117.5(3) yes C62 . C63 . C67 . 122.1(3) yes C64 . C63 . C67 . 120.4(3) yes C63 . C64 . C65 . 122.6(3) yes C63 . C64 . H641 . 119.035 no C65 . C64 . H641 . 118.367 no C64 . C65 . C66 . 118.2(3) yes C64 . C65 . C71 . 121.1(3) yes C66 . C65 . C71 . 120.7(3) yes C61 . C66 . C65 . 120.3(3) yes C61 . C66 . H661 . 119.471 no C65 . C66 . H661 . 120.184 no C63 . C67 . C68 . 113.0(3) yes C63 . C67 . C69 . 110.7(4) yes C68 . C67 . C69 . 105.0(5) yes C63 . C67 . C70 . 110.2(4) yes C68 . C67 . C70 . 109.2(4) yes C69 . C67 . C70 . 108.5(5) yes C67 . C68 . H681 . 111.342 no C67 . C68 . H682 . 111.420 no H681 . C68 . H682 . 110.804 no C67 . C68 . H683 . 108.514 no H681 . C68 . H683 . 106.993 no H682 . C68 . H683 . 107.565 no C67 . C69 . H691 . 110.542 no C67 . C69 . H692 . 111.914 no H691 . C69 . H692 . 110.014 no C67 . C69 . H693 . 109.441 no H691 . C69 . H693 . 106.284 no H692 . C69 . H693 . 108.463 no C67 . C70 . H701 . 111.144 no C67 . C70 . H702 . 109.842 no H701 . C70 . H702 . 107.916 no C67 . C70 . H703 . 111.072 no H701 . C70 . H703 . 108.981 no H702 . C70 . H703 . 107.771 no C65 . C71 . C72 . 110.3(3) yes C65 . C71 . C73 . 107.9(4) yes C72 . C71 . C73 . 109.9(4) yes C65 . C71 . C74 . 112.4(3) yes C72 . C71 . C74 . 106.9(4) yes C73 . C71 . C74 . 109.4(4) yes C71 . C72 . H721 . 110.948 no C71 . C72 . H722 . 110.781 no H721 . C72 . H722 . 110.604 no C71 . C72 . H723 . 109.062 no H721 . C72 . H723 . 107.245 no H722 . C72 . H723 . 108.079 no C71 . C73 . H731 . 109.638 no C71 . C73 . H732 . 110.437 no H731 . C73 . H732 . 110.356 no C71 . C73 . H733 . 109.063 no H731 . C73 . H733 . 107.687 no H732 . C73 . H733 . 109.604 no C71 . C74 . H741 . 111.058 no C71 . C74 . H742 . 110.807 no H741 . C74 . H742 . 108.386 no C71 . C74 . H743 . 110.231 no H741 . C74 . H743 . 107.852 no H742 . C74 . H743 . 108.408 no C40 . C75 . C76 . 119.0(3) yes C40 . C75 . C80 . 121.0(3) yes C76 . C75 . C80 . 120.0(3) yes C75 . C76 . C77 . 119.9(3) yes C75 . C76 . H761 . 120.205 no C77 . C76 . H761 . 119.856 no C76 . C77 . C78 . 118.7(3) yes C76 . C77 . C81 . 120.1(3) yes C78 . C77 . C81 . 121.2(3) yes C77 . C78 . C79 . 122.3(3) yes C77 . C78 . H781 . 119.081 no C79 . C78 . H781 . 118.625 no C78 . C79 . C80 . 117.8(4) yes C78 . C79 . C85 . 123.0(3) yes C80 . C79 . C85 . 119.1(3) yes C75 . C80 . C79 . 121.3(3) yes C75 . C80 . H801 . 118.772 no C79 . C80 . H801 . 119.971 no C77 . C81 . C82 . 112.4(4) yes C77 . C81 . C83 . 109.9(4) yes C82 . C81 . C83 . 104.0(6) yes C77 . C81 . C84 . 109.2(4) yes C82 . C81 . C84 . 112.1(6) yes C83 . C81 . C84 . 109.2(7) yes C81 . C82 . H821 . 110.508 no C81 . C82 . H822 . 113.497 no H821 . C82 . H822 . 112.299 no C81 . C82 . H823 . 107.012 no H821 . C82 . H823 . 104.333 no H822 . C82 . H823 . 108.620 no C81 . C83 . H831 . 110.112 no C81 . C83 . H832 . 109.355 no H831 . C83 . H832 . 110.584 no C81 . C83 . H833 . 108.539 no H831 . C83 . H833 . 108.990 no H832 . C83 . H833 . 109.225 no C81 . C84 . H841 . 110.884 no C81 . C84 . H842 . 110.560 no H841 . C84 . H842 . 110.287 no C81 . C84 . H843 . 108.798 no H841 . C84 . H843 . 107.848 no H842 . C84 . H843 . 108.375 no C79 . C85 . C86 . 113.0(4) yes C79 . C85 . C87 . 108.1(4) yes C86 . C85 . C87 . 110.3(5) yes C79 . C85 . C88 . 109.4(4) yes C86 . C85 . C88 . 107.0(5) yes C87 . C85 . C88 . 108.9(5) yes C85 . C86 . H861 . 110.536 no C85 . C86 . H862 . 108.025 no H861 . C86 . H862 . 107.632 no C85 . C86 . H863 . 110.829 no H861 . C86 . H863 . 110.907 no H862 . C86 . H863 . 108.795 no C85 . C87 . H871 . 109.817 no C85 . C87 . H872 . 107.565 no H871 . C87 . H872 . 108.873 no C85 . C87 . H873 . 109.988 no H871 . C87 . H873 . 111.165 no H872 . C87 . H873 . 109.352 no C85 . C88 . H881 . 109.187 no C85 . C88 . H882 . 107.866 no H881 . C88 . H882 . 108.919 no C85 . C88 . H883 . 109.797 no H881 . C88 . H883 . 111.025 no H882 . C88 . H883 . 109.983 no C30 . C89 . C90 . 120.5(3) yes C30 . C89 . C94 . 120.9(3) yes C90 . C89 . C94 . 118.6(3) yes C89 . C90 . C91 . 121.2(4) yes C89 . C90 . H901 . 119.782 no C91 . C90 . H901 . 118.995 no C90 . C91 . C92 . 118.6(3) yes C90 . C91 . C95 . 119.7(4) yes C92 . C91 . C95 . 121.6(4) yes C91 . C92 . C93 . 122.3(4) yes C91 . C92 . H921 . 118.544 no C93 . C92 . H921 . 119.175 no C92 . C93 . C94 . 117.5(4) yes C92 . C93 . C99 . 120.9(4) yes C94 . C93 . C99 . 121.7(4) yes C89 . C94 . C93 . 121.7(3) yes C89 . C94 . H941 . 119.131 no C93 . C94 . H941 . 119.187 no C91 . C95 . C96 . 108.0(4) yes C91 . C95 . C97 . 112.4(4) yes C96 . C95 . C97 . 107.4(5) yes C91 . C95 . C98 . 110.5(3) yes C96 . C95 . C98 . 110.2(5) yes C97 . C95 . C98 . 108.4(4) yes C95 . C96 . H961 . 111.286 no C95 . C96 . H962 . 110.193 no H961 . C96 . H962 . 109.526 no C95 . C96 . H963 . 109.620 no H961 . C96 . H963 . 108.072 no H962 . C96 . H963 . 108.062 no C95 . C97 . H971 . 112.002 no C95 . C97 . H972 . 108.786 no H971 . C97 . H972 . 109.717 no C95 . C97 . H973 . 109.697 no H971 . C97 . H973 . 109.591 no H972 . C97 . H973 . 106.913 no C95 . C98 . H981 . 111.205 no C95 . C98 . H982 . 108.824 no H981 . C98 . H982 . 108.342 no C95 . C98 . H983 . 110.612 no H981 . C98 . H983 . 110.072 no H982 . C98 . H983 . 107.682 no C93 . C99 . C100 . 111.9(4) yes C93 . C99 . C101 . 111.0(4) yes C100 . C99 . C101 . 107.0(5) yes C93 . C99 . C102 . 108.7(4) yes C100 . C99 . C102 . 107.1(5) yes C101 . C99 . C102 . 111.0(5) yes C99 . C100 . H1001 . 111.442 no C99 . C100 . H1002 . 113.315 no H1001 . C100 . H1002 . 109.950 no C99 . C100 . H1003 . 109.380 no H1001 . C100 . H1003 . 105.219 no H1002 . C100 . H1003 . 107.123 no C99 . C101 . H1011 . 109.998 no C99 . C101 . H1012 . 109.698 no H1011 . C101 . H1012 . 106.201 no C99 . C101 . H1013 . 112.099 no H1011 . C101 . H1013 . 110.015 no H1012 . C101 . H1013 . 108.648 no C99 . C102 . H1021 . 109.972 no C99 . C102 . H1022 . 113.723 no H1021 . C102 . H1022 . 109.363 no C99 . C102 . H1023 . 109.669 no H1021 . C102 . H1023 . 105.101 no H1022 . C102 . H1023 . 108.646 no O1 . C103 . H1031 . 109.124 no O1 . C103 . H1032 . 110.347 no H1031 . C103 . H1032 . 110.708 no O1 . C103 . H1033 . 108.166 no H1031 . C103 . H1033 . 108.403 no H1032 . C103 . H1033 . 110.029 no O2 . C104 . H1041 . 110.330 no O2 . C104 . H1042 . 107.997 no H1041 . C104 . H1042 . 109.871 no O2 . C104 . H1043 . 109.173 no H1041 . C104 . H1043 . 111.369 no H1042 . C104 . H1043 . 108.008 no O3 . C105 . H1051 . 110.824 no O3 . C105 . H1052 . 110.176 no H1051 . C105 . H1052 . 107.851 no O3 . C105 . H1053 . 110.560 no H1051 . C105 . H1053 . 109.004 no H1052 . C105 . H1053 . 108.346 no O4 . C106 . H1061 . 110.698 no O4 . C106 . H1062 . 111.218 no H1061 . C106 . H1062 . 108.557 no O4 . C106 . H1063 . 110.319 no H1061 . C106 . H1063 . 107.667 no H1062 . C106 . H1063 . 108.272 no O5 . C107 . H1071 . 110.100 no O5 . C107 . H1072 . 109.711 no H1071 . C107 . H1072 . 109.733 no O5 . C107 . H1073 . 109.377 no H1071 . C107 . H1073 . 109.111 no H1072 . C107 . H1073 . 108.786 no O6 . C108 . H1081 . 107.166 no O6 . C108 . H1082 . 109.033 no H1081 . C108 . H1082 . 109.357 no O6 . C108 . H1083 . 109.292 no H1081 . C108 . H1083 . 109.702 no H1082 . C108 . H1083 . 112.159 no O7 . C109 . H1091 . 112.698 no O7 . C109 . H1092 . 111.270 no H1091 . C109 . H1092 . 111.243 no O7 . C109 . H1093 . 109.187 no H1091 . C109 . H1093 . 105.919 no H1092 . C109 . H1093 . 106.149 no #===END data_structure_2 _database_code_CSD 185525 _audit_creation_date 02-25-04 _audit_creation_method CRYSTALS_ver_12-03-99 _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 14.4288(3) _cell_angle_alpha 82.9828(7) _cell_length_b 15.0483(3) _cell_angle_beta 73.3295(7) _cell_length_c 15.3810(4) _cell_angle_gamma 63.312(1) _cell_volume 2858.39(11) _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International_Tables_Vol_IV_Table_2.2B' 'Zn ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C116 H114 Cl12 N14 Zn2 ' _chemical_formula_moiety ' C116 H114 Cl12 N14 Zn2 ' _chemical_compound_source ; ? ; _chemical_formula_weight 2260.45 _cell_measurement_reflns_used 8266 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _cell_measurement_temperature 150 _cell_formula_units_Z 1 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' black ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_max 0.10 _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1165.131 _exptl_absorpt_coefficient_mu 0.753 # Sheldrick geometric definitions 0.97 0.98 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_special_details ; One tert-butyl group in the asymmetric unit is disordered between two conformations. The hydrogen atoms were not located on this t-Bu group. There is an inversion point at the centre of the molecule so the asymmetric unit contains half a porphyrin dimer molecule as well as two chloroform solvent molecules. ; _exptl_absorpt_correction_T_min 0.97 _exptl_absorpt_correction_T_max 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 16926 _reflns_number_total 10015 _diffrn_reflns_av_R_equivalents 0.02 # Number of reflections with Friedels Law is 10015 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 10090 _diffrn_measured_fraction_theta_max 0.993 _reflns_number_gt 6723 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -16 _reflns_limit_h_max 17 _reflns_limit_k_min -17 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _refine_diff_density_min -0.65 _refine_diff_density_max 1.00 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 6723 _refine_ls_number_parameters 647 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.0645 _refine_ls_goodness_of_fit_ref 1.0480 _refine_ls_shift/su_max 0.000946 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 1.57 0.739 1.15 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_attached_hydrogens ZN1 ZN 0.61496(3) 0.28801(3) 0.66745(3) 0.0200 1.0000 Uani . CL1 CL 0.22780(15) 0.74780(12) 0.85489(12) 0.0755 1.0000 Uani . CL2 CL 0.29095(12) 0.56050(13) 0.77055(11) 0.0677 1.0000 Uani . CL3 CL 0.34454(15) 0.56207(12) 0.9374(1) 0.0676 1.0000 Uani . CL4 CL 0.39129(14) 0.88269(16) 0.71896(12) 0.0824 1.0000 Uani . CL5 CL 0.49449(13) 0.87099(13) 0.5269(1) 0.0665 1.0000 Uani . CL6 CL 0.61985(13) 0.82035(12) 0.65803(12) 0.0677 1.0000 Uani . N1 N 0.7082(2) 0.2609(2) 0.7564(2) 0.0220 1.0000 Uani . N2 N 0.5879(2) 0.1682(2) 0.7208(2) 0.0221 1.0000 Uani . N3 N 0.4757(2) 0.3361(2) 0.6234(2) 0.0218 1.0000 Uani . N4 N 0.5877(2) 0.4356(2) 0.6654(2) 0.0232 1.0000 Uani . N5 N 1.0236(3) -0.0481(3) 0.7987(3) 0.0394 1.0000 Uani . N6 N 0.8603(3) -0.1724(3) 0.7080(4) 0.0531 1.0000 Uani . N7 N 0.7296(2) 0.2496(2) 0.5416(2) 0.0254 1.0000 Uani . C1 C 0.7263(3) 0.3283(3) 0.7944(2) 0.0226 1.0000 Uani . C2 C 0.7913(3) 0.2778(3) 0.8555(3) 0.0268 1.0000 Uani . C3 C 0.8142(3) 0.1796(3) 0.8527(3) 0.0264 1.0000 Uani . C4 C 0.7619(3) 0.1713(3) 0.7910(2) 0.0224 1.0000 Uani . C5 C 0.7577(3) 0.0815(3) 0.7684(3) 0.0234 1.0000 Uani . C6 C 0.6585(3) 0.0874(3) 0.7556(2) 0.0233 1.0000 Uani . C7 C 0.6177(3) 0.0167(3) 0.7848(3) 0.0310 1.0000 Uani . C8 C 0.5184(3) 0.0551(3) 0.7683(3) 0.0283 1.0000 Uani . C9 C 0.5005(3) 0.1500(3) 0.7277(2) 0.0227 1.0000 Uani . C10 C 0.4064(3) 0.2168(3) 0.6990(2) 0.0243 1.0000 Uani . C11 C 0.3942(3) 0.3048(3) 0.6521(3) 0.0247 1.0000 Uani . C12 C 0.3013(3) 0.3767(3) 0.6245(3) 0.0285 1.0000 Uani . C13 C 0.3272(3) 0.4490(3) 0.5776(3) 0.0302 1.0000 Uani . C14 C 0.4368(3) 0.4210(3) 0.5777(3) 0.0253 1.0000 Uani . C15 C 0.4974(3) 0.4800(3) 0.5430(3) 0.0223 1.0000 Uani . C16 C 0.5423(3) 0.5030(3) 0.6066(3) 0.0257 1.0000 Uani . C17 C 0.5410(3) 0.5962(3) 0.6198(3) 0.0306 1.0000 Uani . C18 C 0.5905(3) 0.5827(3) 0.6867(3) 0.0295 1.0000 Uani . C19 C 0.6226(3) 0.4812(3) 0.7139(3) 0.0267 1.0000 Uani . C20 C 0.6865(3) 0.4319(3) 0.7746(3) 0.0241 1.0000 Uani . C21 C 0.8438(3) -0.0102(3) 0.7645(3) 0.0263 1.0000 Uani . C22 C 0.9426(3) -0.0271(3) 0.7841(3) 0.0279 1.0000 Uani . C23 C 0.8488(3) -0.0998(3) 0.7339(3) 0.0353 1.0000 Uani . C24 C 0.7147(3) 0.4944(3) 0.8199(3) 0.0271 1.0000 Uani . C25 C 0.6339(3) 0.5734(3) 0.8770(3) 0.0263 1.0000 Uani . C26 C 0.6582(3) 0.6360(3) 0.9150(3) 0.0299 1.0000 Uani . C27 C 0.7658(4) 0.6193(3) 0.8934(3) 0.0348 1.0000 Uani . C28 C 0.8475(4) 0.5429(3) 0.8368(3) 0.0395 1.0000 Uani . C29 C 0.8209(3) 0.4795(3) 0.8008(3) 0.0341 1.0000 Uani . C30 C 0.5718(4) 0.7236(3) 0.9775(3) 0.0391 1.0000 Uani . C31 C 0.5734(5) 0.8210(4) 0.9359(4) 0.0545 1.0000 Uani . C32 C 0.5981(6) 0.7106(5) 1.0694(4) 0.0652 1.0000 Uani . C33 C 0.4599(4) 0.7312(5) 0.9924(4) 0.0642 1.0000 Uani . C34 C 0.9655(4) 0.5274(4) 0.8101(5) 0.0591 1.0000 Uani . C35 C 1.0394(4) 0.4217(5) 0.8265(5) 0.0637 1.0000 Uani . C36 C 0.9801(5) 0.6012(5) 0.8564(7) 0.0870 1.0000 Uani . C37 C 0.9972(5) 0.5472(5) 0.7066(5) 0.0747 1.0000 Uani . C38 C 0.3146(3) 0.1894(3) 0.7228(3) 0.0253 1.0000 Uani . C39 C 0.2741(3) 0.1674(3) 0.8122(3) 0.0248 1.0000 Uani . C40 C 0.1894(3) 0.1403(3) 0.8355(3) 0.0287 1.0000 Uani . C41 C 0.1438(3) 0.1389(3) 0.7675(3) 0.0314 1.0000 Uani . C42 C 0.1808(3) 0.1625(3) 0.6776(3) 0.0318 1.0000 Uani . C43 C 0.2677(3) 0.1865(3) 0.6563(3) 0.0292 1.0000 Uani . C44 C 0.1505(3) 0.1114(3) 0.9338(3) 0.0324 1.0000 Uani . C48 C 0.1322(4) 0.1608(4) 0.6012(3) 0.0381 1.0000 Uani . C49 C 0.0304(5) 0.1453(6) 0.6363(4) 0.0643 1.0000 Uani . C50 C 0.1038(5) 0.2605(5) 0.5496(4) 0.0607 1.0000 Uani . C51 C 0.2159(5) 0.0780(5) 0.5343(4) 0.0597 1.0000 Uani . C52 C 0.7190(4) 0.2086(4) 0.4756(3) 0.0417 1.0000 Uani . C53 C 0.7835(4) 0.1982(4) 0.3871(3) 0.0517 1.0000 Uani . C54 C 0.8608(4) 0.2317(4) 0.3670(3) 0.0417 1.0000 Uani . C55 C 0.8741(3) 0.2736(3) 0.4344(3) 0.0373 1.0000 Uani . C56 C 0.8065(3) 0.2815(3) 0.5213(3) 0.0324 1.0000 Uani . C57 C 0.3262(5) 0.6232(4) 0.8347(4) 0.0532 1.0000 Uani . C58 C 0.4948(5) 0.8972(4) 0.6349(4) 0.0590 1.0000 Uani . C451 C 0.125(1) 0.191(1) 1.0012(8) 0.059(3) 0.491(11) Uiso 3 C452 C 0.1985(9) 0.1328(8) 0.9980(7) 0.050(3) 0.509(11) Uiso 3 C461 C 0.2479(11) 0.016(1) 0.959(1) 0.069(4) 0.491(11) Uiso 3 C462 C 0.1755(9) 0.0024(9) 0.9309(8) 0.059(3) 0.509(11) Uiso 3 C471 C 0.053(1) 0.090(1) 0.9519(9) 0.063(4) 0.491(11) Uiso 3 C472 C 0.024(1) 0.1722(9) 0.9643(8) 0.059(3) 0.509(11) Uiso 3 H21 H 0.8160 0.3084 0.8931 0.0336 1.0000 Uiso . H31 H 0.8586 0.1244 0.8878 0.0323 1.0000 Uiso . H71 H 0.6544 -0.0494 0.8121 0.0373 1.0000 Uiso . H81 H 0.4683 0.0230 0.7820 0.0365 1.0000 Uiso . H121 H 0.2305 0.3745 0.6375 0.0361 1.0000 Uiso . H131 H 0.2802 0.5090 0.5489 0.0369 1.0000 Uiso . H171 H 0.5093 0.6592 0.5864 0.0370 1.0000 Uiso . H181 H 0.6023 0.6339 0.7116 0.0354 1.0000 Uiso . H251 H 0.5575 0.5845 0.8907 0.0332 1.0000 Uiso . H271 H 0.7843 0.6646 0.9201 0.0468 1.0000 Uiso . H291 H 0.8788 0.4224 0.7612 0.0407 1.0000 Uiso . H311 H 0.5171 0.8782 0.9761 0.0622 1.0000 Uiso . H312 H 0.6456 0.8183 0.9287 0.0622 1.0000 Uiso . H313 H 0.5585 0.8301 0.8747 0.0622 1.0000 Uiso . H321 H 0.5418 0.7674 1.1106 0.0810 1.0000 Uiso . H322 H 0.6698 0.7090 1.0606 0.0810 1.0000 Uiso . H323 H 0.5982 0.6468 1.0974 0.0810 1.0000 Uiso . H331 H 0.4061 0.7891 1.0332 0.0771 1.0000 Uiso . H332 H 0.4572 0.6686 1.0213 0.0771 1.0000 Uiso . H333 H 0.4415 0.7404 0.9328 0.0771 1.0000 Uiso . H351 H 1.0272 0.3753 0.7947 0.0749 1.0000 Uiso . H352 H 1.1157 0.4115 0.8023 0.0749 1.0000 Uiso . H353 H 1.0245 0.4082 0.8930 0.0749 1.0000 Uiso . H361 H 1.0576 0.5883 0.8368 0.1085 1.0000 Uiso . H362 H 0.9585 0.5932 0.9237 0.1085 1.0000 Uiso . H363 H 0.9349 0.6703 0.8395 0.1085 1.0000 Uiso . H371 H 0.9888 0.5006 0.6720 0.0821 1.0000 Uiso . H372 H 1.0739 0.5368 0.6876 0.0821 1.0000 Uiso . H373 H 0.9499 0.6175 0.6934 0.0821 1.0000 Uiso . H391 H 0.3065 0.1706 0.8603 0.0319 1.0000 Uiso . H411 H 0.0828 0.1201 0.7835 0.0404 1.0000 Uiso . H431 H 0.2966 0.2018 0.5921 0.0369 1.0000 Uiso . H491 H 0.0029 0.1445 0.5835 0.0883 1.0000 Uiso . H492 H -0.0251 0.2004 0.6786 0.0883 1.0000 Uiso . H493 H 0.0474 0.0802 0.6684 0.0883 1.0000 Uiso . H501 H 0.0726 0.2595 0.4999 0.0812 1.0000 Uiso . H502 H 0.0504 0.3165 0.5928 0.0812 1.0000 Uiso . H503 H 0.1705 0.2706 0.5232 0.0812 1.0000 Uiso . H511 H 0.1851 0.0762 0.4842 0.0781 1.0000 Uiso . H512 H 0.2368 0.0126 0.5662 0.0781 1.0000 Uiso . H513 H 0.2809 0.0906 0.5081 0.0781 1.0000 Uiso . H521 H 0.6617 0.1849 0.4898 0.0517 1.0000 Uiso . H531 H 0.7735 0.1662 0.3393 0.0637 1.0000 Uiso . H541 H 0.9074 0.2255 0.3038 0.0443 1.0000 Uiso . H551 H 0.9313 0.2973 0.4211 0.0434 1.0000 Uiso . H561 H 0.8155 0.3124 0.5706 0.0382 1.0000 Uiso . H571 H 0.3955 0.6242 0.7991 0.0632 1.0000 Uiso . H581 H 0.4824 0.9682 0.6353 0.0688 1.0000 Uiso . 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 0.0228(2) 0.0193(2) 0.0206(2) 0.00118(16) -0.00655(16) -0.01114(17) Cl1 0.0854(11) 0.0523(8) 0.068(1) -0.0015(7) -0.0153(8) -0.0146(8) Cl2 0.0588(8) 0.080(1) 0.0613(9) -0.0212(8) -0.0176(7) -0.0207(8) Cl3 0.0928(11) 0.0649(9) 0.0512(8) 0.0056(7) -0.0261(8) -0.0367(8) Cl4 0.069(1) 0.1058(14) 0.0604(9) -0.0222(9) 0.0181(8) -0.043(1) Cl5 0.0650(9) 0.0861(11) 0.0564(8) -0.0263(7) 0.0079(7) -0.0474(8) Cl6 0.0666(9) 0.0577(8) 0.079(1) -0.0050(7) -0.0089(8) -0.0324(7) N1 0.0257(16) 0.0208(16) 0.0211(15) -0.0018(12) -0.0064(13) -0.0107(13) N2 0.0231(16) 0.0209(15) 0.0236(16) 0.0018(12) -0.0071(13) -0.0104(13) N3 0.0273(16) 0.0200(15) 0.0218(16) 0.0017(12) -0.0070(13) -0.0135(13) N4 0.0266(16) 0.0238(16) 0.0214(16) 0.0034(13) -0.0089(13) -0.0122(13) N5 0.031(2) 0.032(2) 0.054(2) -0.0026(17) -0.0174(18) -0.0095(16) N6 0.044(2) 0.030(2) 0.088(3) -0.014(2) -0.022(2) -0.0114(18) N7 0.0231(16) 0.0267(17) 0.0259(17) 0.0007(13) -0.0042(13) -0.0120(14) C1 0.0234(18) 0.0228(19) 0.0230(18) 0.0004(15) -0.0056(15) -0.0115(15) C2 0.026(2) 0.029(2) 0.028(2) -0.0012(16) -0.0102(16) -0.0126(17) C3 0.0261(19) 0.026(2) 0.029(2) 0.0000(16) -0.0113(16) -0.0104(16) C4 0.0187(17) 0.0231(19) 0.0239(19) 0.0001(15) -0.0046(14) -0.0086(15) C5 0.0242(19) 0.0243(19) 0.0233(18) 0.0023(15) -0.0058(15) -0.0128(16) C6 0.0248(19) 0.0240(19) 0.0225(19) -0.0003(15) -0.0053(15) -0.0121(16) C7 0.030(2) 0.0207(19) 0.042(2) 0.0056(17) -0.0088(18) -0.0124(17) C8 0.027(2) 0.027(2) 0.036(2) 0.0032(17) -0.0082(17) -0.0167(17) C9 0.0244(19) 0.0247(19) 0.0210(18) -0.0009(15) -0.0065(15) -0.0119(16) C10 0.0274(19) 0.030(2) 0.0199(18) -0.0020(15) -0.0053(15) -0.0162(17) C11 0.0231(19) 0.0265(19) 0.0260(19) 0.0004(15) -0.0046(15) -0.0132(16) C12 0.026(2) 0.033(2) 0.031(2) -0.0005(17) -0.0078(16) -0.0165(17) C13 0.031(2) 0.026(2) 0.035(2) 0.0013(17) -0.0156(17) -0.0098(17) C14 0.029(2) 0.0262(19) 0.0219(19) 0.0032(15) -0.0108(16) -0.0119(17) C15 0.0218(18) 0.0169(17) 0.0253(19) 0.0010(14) -0.0070(15) -0.0057(15) C16 0.030(2) 0.028(2) 0.0198(18) 0.0041(15) -0.0073(15) -0.0140(17) C17 0.040(2) 0.0222(19) 0.029(2) 0.0020(16) -0.0110(18) -0.0125(18) C18 0.031(2) 0.0234(19) 0.033(2) -0.0016(16) -0.0069(17) -0.0122(17) C19 0.030(2) 0.028(2) 0.026(2) 0.0001(16) -0.0092(16) -0.0151(17) C20 0.0279(19) 0.0266(19) 0.0227(18) -0.0029(15) -0.0034(15) -0.0172(16) C21 0.0237(19) 0.0204(18) 0.033(2) 0.0001(16) -0.0074(16) -0.0085(16) C22 0.031(2) 0.0194(19) 0.032(2) 0.0006(16) -0.0090(17) -0.0095(16) C23 0.024(2) 0.027(2) 0.052(3) -0.0026(19) -0.0122(19) -0.0066(17) C24 0.036(2) 0.0246(19) 0.027(2) 0.0033(16) -0.0124(17) -0.0171(17) C25 0.029(2) 0.027(2) 0.028(2) 0.0019(16) -0.0092(16) -0.0162(17) C26 0.034(2) 0.030(2) 0.029(2) -0.0033(17) -0.0081(17) -0.0161(18) C27 0.042(2) 0.033(2) 0.040(2) -0.0048(18) -0.016(2) -0.022(2) C28 0.031(2) 0.034(2) 0.060(3) -0.007(2) -0.013(2) -0.0169(19) C29 0.031(2) 0.029(2) 0.040(2) -0.0081(18) -0.0063(18) -0.0113(18) C30 0.044(3) 0.040(2) 0.035(2) -0.0135(19) -0.0006(19) -0.021(2) C31 0.057(3) 0.037(3) 0.063(3) -0.012(2) -0.007(3) -0.017(2) C32 0.095(5) 0.068(4) 0.040(3) -0.017(3) -0.011(3) -0.041(4) C33 0.044(3) 0.072(4) 0.074(4) -0.038(3) 0.014(3) -0.031(3) C34 0.034(3) 0.049(3) 0.099(5) -0.023(3) -0.008(3) -0.022(2) C35 0.033(3) 0.059(3) 0.097(5) 0.001(3) -0.019(3) -0.017(3) C36 0.038(3) 0.072(4) 0.164(8) -0.037(5) -0.024(4) -0.028(3) C37 0.041(3) 0.058(4) 0.110(6) -0.003(4) 0.006(3) -0.024(3) C38 0.0241(19) 0.0231(19) 0.030(2) 0.0016(16) -0.0077(16) -0.0117(16) C39 0.0260(19) 0.0260(19) 0.028(2) -0.0005(15) -0.0102(16) -0.0135(16) C40 0.026(2) 0.031(2) 0.032(2) -0.0021(17) -0.0078(16) -0.0144(17) C41 0.031(2) 0.038(2) 0.032(2) 0.0027(18) -0.0082(17) -0.0209(19) C42 0.031(2) 0.041(2) 0.031(2) 0.0001(18) -0.0092(17) -0.0217(19) C43 0.032(2) 0.033(2) 0.027(2) 0.0014(16) -0.0095(17) -0.0173(18) C44 0.034(2) 0.040(2) 0.028(2) 0.0012(18) -0.0049(17) -0.0225(19) C48 0.044(3) 0.056(3) 0.029(2) 0.001(2) -0.0138(19) -0.032(2) C49 0.056(3) 0.123(6) 0.043(3) 0.013(3) -0.023(3) -0.060(4) C50 0.076(4) 0.069(4) 0.060(3) 0.020(3) -0.043(3) -0.042(3) C51 0.068(4) 0.075(4) 0.053(3) -0.007(3) -0.018(3) -0.041(3) C52 0.038(2) 0.048(3) 0.042(3) -0.018(2) -0.001(2) -0.022(2) C53 0.057(3) 0.072(4) 0.030(2) -0.019(2) -0.002(2) -0.033(3) C54 0.036(2) 0.046(3) 0.027(2) -0.0027(19) 0.0024(18) -0.009(2) C55 0.028(2) 0.041(2) 0.039(2) 0.002(2) -0.0047(18) -0.0152(19) C56 0.028(2) 0.037(2) 0.033(2) -0.0029(18) -0.0079(17) -0.0142(18) C57 0.059(3) 0.063(3) 0.039(3) 0.004(2) -0.010(2) -0.030(3) C58 0.061(3) 0.048(3) 0.064(4) -0.020(3) 0.006(3) -0.029(3) _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . N1 . 2.068(3) yes Zn1 . N2 . 2.041(3) yes Zn1 . N3 . 2.092(3) yes Zn1 . N4 . 2.072(3) yes Zn1 . N7 . 2.096(3) yes Cl1 . C57 . 1.768(6) yes Cl2 . C57 . 1.752(6) yes Cl3 . C57 . 1.754(5) yes Cl4 . C58 . 1.751(6) yes Cl5 . C58 . 1.755(6) yes Cl6 . C58 . 1.764(7) yes N1 . C1 . 1.381(5) yes N1 . C4 . 1.351(5) yes N2 . C6 . 1.358(5) yes N2 . C9 . 1.379(5) yes N3 . C11 . 1.397(5) yes N3 . C14 . 1.342(5) yes N4 . C16 . 1.339(5) yes N4 . C19 . 1.391(5) yes N5 . C22 . 1.148(5) yes N6 . C23 . 1.133(6) yes N7 . C52 . 1.327(6) yes N7 . C56 . 1.344(5) yes C1 . C2 . 1.425(5) yes C1 . C20 . 1.426(5) yes C2 . C3 . 1.365(6) yes C2 . H21 . 1.002 no C3 . C4 . 1.419(5) yes C3 . H31 . 1.001 no C4 . C5 . 1.467(5) yes C5 . C6 . 1.463(5) yes C5 . C21 . 1.374(5) yes C6 . C7 . 1.404(5) yes C7 . C8 . 1.372(6) yes C7 . H71 . 0.999 no C8 . C9 . 1.429(5) yes C8 . H81 . 1.000 no C9 . C10 . 1.434(5) yes C10 . C11 . 1.390(5) yes C10 . C38 . 1.494(5) yes C11 . C12 . 1.435(6) yes C12 . C13 . 1.364(6) yes C12 . H121 . 0.999 no C13 . C14 . 1.442(6) yes C13 . H131 . 0.997 no C14 . C15 . 1.467(5) yes C15 . C15 2_666 1.380(7) yes C15 . C16 . 1.465(5) yes C16 . C17 . 1.433(6) yes C17 . C18 . 1.360(6) yes C17 . H171 . 0.999 no C18 . C19 . 1.429(6) yes C18 . H181 . 0.998 no C19 . C20 . 1.407(6) yes C20 . C24 . 1.484(5) yes C21 . C22 . 1.446(6) yes C21 . C23 . 1.446(6) yes C24 . C25 . 1.402(6) yes C24 . C29 . 1.390(6) yes C25 . C26 . 1.378(6) yes C25 . H251 . 0.999 no C26 . C27 . 1.399(6) yes C26 . C30 . 1.537(6) yes C27 . C28 . 1.381(6) yes C27 . H271 . 0.999 no C28 . C29 . 1.395(6) yes C28 . C34 . 1.545(6) yes C29 . H291 . 0.999 no C30 . C31 . 1.533(7) yes C30 . C32 . 1.534(8) yes C30 . C33 . 1.517(7) yes C31 . H311 . 0.999 no C31 . H312 . 0.998 no C31 . H313 . 1.005 no C32 . H321 . 1.003 no C32 . H322 . 0.993 no C32 . H323 . 1.002 no C33 . H331 . 1.001 no C33 . H332 . 1.003 no C33 . H333 . 1.002 no C34 . C35 . 1.505(8) yes C34 . C36 . 1.510(8) yes C34 . C37 . 1.56(1) yes C35 . H351 . 0.999 no C35 . H352 . 1.001 no C35 . H353 . 0.999 no C36 . H361 . 1.002 no C36 . H362 . 0.999 no C36 . H363 . 0.999 no C37 . H371 . 0.997 no C37 . H372 . 1.002 no C37 . H373 . 1.003 no C38 . C39 . 1.395(6) yes C38 . C43 . 1.393(6) yes C39 . C40 . 1.396(5) yes C39 . H391 . 0.997 no C40 . C41 . 1.393(6) yes C40 . C44 . 1.536(6) yes C41 . C42 . 1.396(6) yes C41 . H411 . 1.000 no C42 . C43 . 1.397(6) yes C42 . C48 . 1.539(6) yes C43 . H431 . 0.999 no C44 . C451 . 1.531(13) yes C44 . C452 . 1.494(12) yes C44 . C461 . 1.600(14) yes C44 . C462 . 1.516(13) yes C44 . C471 . 1.516(14) yes C44 . C472 . 1.580(13) yes C48 . C49 . 1.525(7) yes C48 . C50 . 1.547(7) yes C48 . C51 . 1.522(8) yes C49 . H491 . 1.004 no C49 . H492 . 0.994 no C49 . H493 . 1.000 no C50 . H501 . 0.997 no C50 . H502 . 1.002 no C50 . H503 . 1.002 no C51 . H511 . 1.001 no C51 . H512 . 0.999 no C51 . H513 . 1.001 no C52 . C53 . 1.391(7) yes C52 . H521 . 1.001 no C53 . C54 . 1.366(7) yes C53 . H531 . 1.002 no C54 . C55 . 1.374(7) yes C54 . H541 . 0.999 no C55 . C56 . 1.392(6) yes C55 . H551 . 1.001 no C56 . H561 . 1.001 no C57 . H571 . 0.999 no C58 . H581 . 1.002 no C451 . C452 . 1.026(14) yes C452 . C461 . 1.694(17) yes C461 . C462 . 1.333(18) yes C462 . C471 . 1.624(17) yes C471 . C472 . 1.133(17) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Zn1 . N2 . 88.17(12) yes N1 . Zn1 . N3 . 158.20(12) yes N2 . Zn1 . N3 . 86.67(12) yes N1 . Zn1 . N4 . 88.09(12) yes N2 . Zn1 . N4 . 154.20(12) yes N3 . Zn1 . N4 . 87.39(12) yes N1 . Zn1 . N7 . 102.50(12) yes N2 . Zn1 . N7 . 109.91(12) yes N3 . Zn1 . N7 . 99.17(12) yes N4 . Zn1 . N7 . 95.81(12) yes Zn1 . N1 . C1 . 128.3(2) yes Zn1 . N1 . C4 . 125.4(2) yes C1 . N1 . C4 . 106.2(3) yes Zn1 . N2 . C6 . 124.3(2) yes Zn1 . N2 . C9 . 129.3(2) yes C6 . N2 . C9 . 106.4(3) yes Zn1 . N3 . C11 . 128.5(2) yes Zn1 . N3 . C14 . 123.3(3) yes C11 . N3 . C14 . 106.5(3) yes Zn1 . N4 . C16 . 124.3(3) yes Zn1 . N4 . C19 . 128.5(2) yes C16 . N4 . C19 . 106.8(3) yes Zn1 . N7 . C52 . 121.9(3) yes Zn1 . N7 . C56 . 119.2(3) yes C52 . N7 . C56 . 118.0(4) yes N1 . C1 . C2 . 109.3(3) yes N1 . C1 . C20 . 125.0(3) yes C2 . C1 . C20 . 125.7(3) yes C1 . C2 . C3 . 107.0(3) yes C1 . C2 . H21 . 126.574 no C3 . C2 . H21 . 126.409 no C2 . C3 . C4 . 106.5(3) yes C2 . C3 . H31 . 126.777 no C4 . C3 . H31 . 126.731 no N1 . C4 . C3 . 110.9(3) yes N1 . C4 . C5 . 121.7(3) yes C3 . C4 . C5 . 127.3(3) yes C4 . C5 . C6 . 120.1(3) yes C4 . C5 . C21 . 121.1(3) yes C6 . C5 . C21 . 118.7(3) yes N2 . C6 . C5 . 123.3(3) yes N2 . C6 . C7 . 110.7(3) yes C5 . C6 . C7 . 125.7(3) yes C6 . C7 . C8 . 107.2(3) yes C6 . C7 . H71 . 126.438 no C8 . C7 . H71 . 126.368 no C7 . C8 . C9 . 106.4(3) yes C7 . C8 . H81 . 126.823 no C9 . C8 . H81 . 126.766 no N2 . C9 . C8 . 109.3(3) yes N2 . C9 . C10 . 125.0(3) yes C8 . C9 . C10 . 125.7(3) yes C9 . C10 . C11 . 125.0(3) yes C9 . C10 . C38 . 116.8(3) yes C11 . C10 . C38 . 118.2(3) yes N3 . C11 . C10 . 123.2(3) yes N3 . C11 . C12 . 108.8(3) yes C10 . C11 . C12 . 127.9(3) yes C11 . C12 . C13 . 107.5(3) yes C11 . C12 . H121 . 126.302 no C13 . C12 . H121 . 126.163 no C12 . C13 . C14 . 106.0(3) yes C12 . C13 . H131 . 127.209 no C14 . C13 . H131 . 126.791 no N3 . C14 . C13 . 111.1(3) yes N3 . C14 . C15 . 122.0(3) yes C13 . C14 . C15 . 126.5(3) yes C14 . C15 . C15 2_666 121.2(4) yes C14 . C15 . C16 . 117.0(3) yes C15 2_666 C15 . C16 . 121.5(4) yes N4 . C16 . C15 . 121.8(3) yes N4 . C16 . C17 . 110.3(3) yes C15 . C16 . C17 . 127.8(4) yes C16 . C17 . C18 . 107.0(3) yes C16 . C17 . H171 . 126.387 no C18 . C17 . H171 . 126.631 no C17 . C18 . C19 . 106.8(3) yes C17 . C18 . H181 . 126.460 no C19 . C18 . H181 . 126.780 no N4 . C19 . C18 . 109.0(3) yes N4 . C19 . C20 . 124.6(3) yes C18 . C19 . C20 . 126.1(4) yes C1 . C20 . C19 . 125.4(3) yes C1 . C20 . C24 . 118.5(3) yes C19 . C20 . C24 . 116.1(3) yes C5 . C21 . C22 . 124.0(4) yes C5 . C21 . C23 . 123.7(4) yes C22 . C21 . C23 . 112.2(3) yes N5 . C22 . C21 . 174.8(4) yes N6 . C23 . C21 . 175.2(5) yes C20 . C24 . C25 . 120.4(3) yes C20 . C24 . C29 . 120.0(4) yes C25 . C24 . C29 . 119.4(4) yes C24 . C25 . C26 . 121.1(4) yes C24 . C25 . H251 . 119.666 no C26 . C25 . H251 . 119.261 no C25 . C26 . C27 . 117.9(4) yes C25 . C26 . C30 . 122.6(4) yes C27 . C26 . C30 . 119.5(4) yes C26 . C27 . C28 . 122.7(4) yes C26 . C27 . H271 . 118.621 no C28 . C27 . H271 . 118.644 no C27 . C28 . C29 . 118.1(4) yes C27 . C28 . C34 . 122.6(4) yes C29 . C28 . C34 . 119.3(4) yes C24 . C29 . C28 . 120.7(4) yes C24 . C29 . H291 . 119.652 no C28 . C29 . H291 . 119.626 no C26 . C30 . C31 . 109.5(4) yes C26 . C30 . C32 . 109.0(4) yes C31 . C30 . C32 . 108.0(4) yes C26 . C30 . C33 . 112.4(4) yes C31 . C30 . C33 . 108.7(5) yes C32 . C30 . C33 . 109.2(5) yes C30 . C31 . H311 . 109.762 no C30 . C31 . H312 . 109.575 no H311 . C31 . H312 . 109.698 no C30 . C31 . H313 . 109.429 no H311 . C31 . H313 . 109.165 no H312 . C31 . H313 . 109.196 no C30 . C32 . H321 . 109.316 no C30 . C32 . H322 . 109.665 no H321 . C32 . H322 . 109.805 no C30 . C32 . H323 . 109.102 no H321 . C32 . H323 . 109.095 no H322 . C32 . H323 . 109.840 no C30 . C33 . H331 . 109.952 no C30 . C33 . H332 . 109.569 no H331 . C33 . H332 . 109.155 no C30 . C33 . H333 . 109.900 no H331 . C33 . H333 . 109.219 no H332 . C33 . H333 . 109.026 no C28 . C34 . C35 . 110.8(4) yes C28 . C34 . C36 . 112.2(5) yes C35 . C34 . C36 . 112.0(6) yes C28 . C34 . C37 . 108.1(5) yes C35 . C34 . C37 . 107.6(5) yes C36 . C34 . C37 . 105.9(6) yes C34 . C35 . H351 . 109.511 no C34 . C35 . H352 . 109.299 no H351 . C35 . H352 . 109.445 no C34 . C35 . H353 . 109.428 no H351 . C35 . H353 . 109.652 no H352 . C35 . H353 . 109.491 no C34 . C36 . H361 . 109.225 no C34 . C36 . H362 . 109.410 no H361 . C36 . H362 . 109.337 no C34 . C36 . H363 . 109.798 no H361 . C36 . H363 . 109.409 no H362 . C36 . H363 . 109.646 no C34 . C37 . H371 . 109.773 no C34 . C37 . H372 . 109.374 no H371 . C37 . H372 . 109.490 no C34 . C37 . H373 . 109.676 no H371 . C37 . H373 . 109.459 no H372 . C37 . H373 . 109.052 no C10 . C38 . C39 . 120.3(3) yes C10 . C38 . C43 . 120.6(3) yes C39 . C38 . C43 . 119.1(3) yes C38 . C39 . C40 . 121.1(4) yes C38 . C39 . H391 . 119.493 no C40 . C39 . H391 . 119.402 no C39 . C40 . C41 . 118.2(4) yes C39 . C40 . C44 . 119.8(4) yes C41 . C40 . C44 . 122.0(4) yes C40 . C41 . C42 . 122.3(4) yes C40 . C41 . H411 . 118.937 no C42 . C41 . H411 . 118.794 no C41 . C42 . C43 . 117.9(4) yes C41 . C42 . C48 . 123.2(4) yes C43 . C42 . C48 . 118.8(4) yes C38 . C43 . C42 . 121.4(4) yes C38 . C43 . H431 . 119.408 no C42 . C43 . H431 . 119.241 no C40 . C44 . C451 . 111.5(6) yes C40 . C44 . C452 . 113.0(5) yes C451 . C44 . C452 . 39.6(6) yes C40 . C44 . C461 . 108.2(6) yes C451 . C44 . C461 . 104.4(7) yes C452 . C44 . C461 . 66.3(7) yes C40 . C44 . C462 . 106.2(5) yes C451 . C44 . C462 . 140.3(7) yes C452 . C44 . C462 . 113.0(7) yes C461 . C44 . C462 . 50.6(7) yes C40 . C44 . C471 . 114.8(6) yes C451 . C44 . C471 . 108.1(7) yes C452 . C44 . C471 . 130.4(7) yes C461 . C44 . C471 . 109.3(7) yes C462 . C44 . C471 . 64.8(7) yes C40 . C44 . C472 . 107.7(5) yes C451 . C44 . C472 . 72.6(7) yes C452 . C44 . C472 . 109.3(7) yes C461 . C44 . C472 . 142.1(7) yes C462 . C44 . C472 . 107.4(7) yes C471 . C44 . C472 . 42.8(6) yes C42 . C48 . C49 . 112.8(4) yes C42 . C48 . C50 . 109.6(4) yes C49 . C48 . C50 . 108.0(5) yes C42 . C48 . C51 . 108.8(4) yes C49 . C48 . C51 . 109.5(5) yes C50 . C48 . C51 . 108.0(4) yes C48 . C49 . H491 . 109.038 no C48 . C49 . H492 . 109.646 no H491 . C49 . H492 . 109.589 no C48 . C49 . H493 . 109.419 no H491 . C49 . H493 . 109.157 no H492 . C49 . H493 . 109.974 no C48 . C50 . H501 . 109.726 no C48 . C50 . H502 . 109.445 no H501 . C50 . H502 . 109.535 no C48 . C50 . H503 . 109.477 no H501 . C50 . H503 . 109.515 no H502 . C50 . H503 . 109.127 no C48 . C51 . H511 . 109.476 no C48 . C51 . H512 . 109.713 no H511 . C51 . H512 . 109.425 no C48 . C51 . H513 . 109.531 no H511 . C51 . H513 . 109.251 no H512 . C51 . H513 . 109.430 no N7 . C52 . C53 . 122.8(4) yes N7 . C52 . H521 . 118.629 no C53 . C52 . H521 . 118.559 no C52 . C53 . C54 . 118.8(4) yes C52 . C53 . H531 . 120.403 no C54 . C53 . H531 . 120.820 no C53 . C54 . C55 . 119.5(4) yes C53 . C54 . H541 . 119.961 no C55 . C54 . H541 . 120.500 no C54 . C55 . C56 . 118.4(4) yes C54 . C55 . H551 . 120.517 no C56 . C55 . H551 . 121.068 no N7 . C56 . C55 . 122.5(4) yes N7 . C56 . H561 . 118.714 no C55 . C56 . H561 . 118.785 no Cl1 . C57 . Cl2 . 110.5(3) yes Cl1 . C57 . Cl3 . 110.6(3) yes Cl2 . C57 . Cl3 . 111.1(3) yes Cl1 . C57 . H571 . 107.825 no Cl2 . C57 . H571 . 108.357 no Cl3 . C57 . H571 . 108.330 no Cl4 . C58 . Cl5 . 110.9(3) yes Cl4 . C58 . Cl6 . 110.0(4) yes Cl5 . C58 . Cl6 . 110.9(3) yes Cl4 . C58 . H581 . 108.533 no Cl5 . C58 . H581 . 107.622 no Cl6 . C58 . H581 . 108.751 no C44 . C451 . C452 . 68.2(9) yes C44 . C452 . C451 . 72.1(10) yes C44 . C452 . C461 . 59.9(6) yes C451 . C452 . C461 . 129.2(12) yes C44 . C461 . C452 . 53.8(6) yes C44 . C461 . C462 . 61.4(8) yes C452 . C461 . C462 . 111.4(11) yes C44 . C462 . C461 . 68.0(8) yes C44 . C462 . C471 . 57.6(6) yes C461 . C462 . C471 . 118.2(11) yes C44 . C471 . C462 . 57.6(6) yes C44 . C471 . C472 . 71.6(9) yes C462 . C471 . C472 . 128.8(13) yes C44 . C472 . C471 . 65.6(9) yes