# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Hiroyuki Furuta' _publ_contact_author_email hfuruta@cstf.kyushu-u.ac.jp _publ_section_title ; Water-soluble doubly N-confused hexaphyrin: A near-IR fluorescent Zn(II) ion sensor in water ; _publ_author_name 'Hiroyuki Furuta ' # Attachment '- Zn-N2CH_1.CIF.txt' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 759874' #TrackingRef '- Zn-N2CH_1.CIF.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H58 F30 N6 O4 Zn2' _chemical_formula_weight 2116.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 20.43(3) _cell_length_b 8.939(11) _cell_length_c 25.15(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.89(6) _cell_angle_gamma 90.00 _cell_volume 4550(10) _cell_formula_units_Z 2 _cell_measurement_temperature 123.1 _cell_measurement_reflns_used 23026 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.6 _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2132.0 _exptl_absorpt_coefficient_mu 0.652 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.791 _exptl_absorpt_correction_T_max 0.878 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.1 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_standards_number 37315 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35703 _diffrn_reflns_av_R_equivalents 0.0720 _diffrn_reflns_av_sigmaI/netI 0.0882 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 10446 _reflns_number_gt 5121 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10117 _refine_ls_number_parameters 632 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1121 _refine_ls_R_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.1920 _refine_ls_wR_factor_gt 0.1766 _refine_ls_goodness_of_fit_ref 0.955 _refine_ls_restrained_S_all 0.955 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 -0.09383(2) -0.00145(5) 0.048098(17) 0.03187(16) Uani 1 1 d . . . F1 F 0.02890(14) -0.1676(3) 0.24685(10) 0.0557(7) Uani 1 1 d . . . F2 F 0.08666(15) -0.1294(3) 0.34884(11) 0.0673(9) Uani 1 1 d . . . F3 F 0.10966(15) 0.1508(4) 0.38824(10) 0.0701(9) Uani 1 1 d . . . F4 F 0.07470(14) 0.3913(3) 0.32601(11) 0.0585(8) Uani 1 1 d . . . F5 F 0.01527(13) 0.3541(3) 0.22431(10) 0.0498(7) Uani 1 1 d . . . F6 F -0.31126(14) -0.1667(3) 0.12741(12) 0.0580(7) Uani 1 1 d . . . F7 F -0.42483(16) -0.1418(3) 0.16903(14) 0.0776(10) Uani 1 1 d . . . F8 F -0.48084(14) 0.1309(4) 0.17790(13) 0.0734(9) Uani 1 1 d . . . F9 F -0.42140(14) 0.3782(3) 0.14517(12) 0.0663(8) Uani 1 1 d . . . F10 F -0.30761(13) 0.3543(3) 0.10284(11) 0.0550(7) Uani 1 1 d . . . F11 F -0.25083(14) 0.2075(3) -0.16673(11) 0.0593(8) Uani 1 1 d . . . F12 F -0.32990(15) 0.1281(4) -0.25691(12) 0.0868(11) Uani 1 1 d . . . F13 F -0.35545(16) -0.1663(5) -0.27789(12) 0.1013(13) Uani 1 1 d . . . F14 F -0.30076(16) -0.3776(4) -0.20935(14) 0.0848(11) Uani 1 1 d . . . F15 F -0.22091(14) -0.2993(3) -0.11984(12) 0.0575(7) Uani 1 1 d . . . O1 O -0.05686(13) 0.0937(3) -0.01502(10) 0.0329(6) Uani 1 1 d . . . O2 O -0.10118(14) -0.2266(3) 0.03585(12) 0.0429(7) Uani 1 1 d . . . C36 C -0.2465(4) 0.4330(7) -0.0333(2) 0.086(2) Uani 1 1 d . . . H10 H -0.2608 0.3299 -0.0387 0.103 Uiso 1 1 calc R . . H11 H -0.2284 0.4674 -0.0648 0.103 Uiso 1 1 calc R . . C40 C -0.1508(4) -0.4736(7) 0.1732(3) 0.089(2) Uani 1 1 d . . . H18 H -0.1689 -0.5083 0.1377 0.107 Uiso 1 1 calc R . . H19 H -0.1100 -0.5271 0.1847 0.107 Uiso 1 1 calc R . . C44 C 0.0644(3) -0.5951(6) 0.0829(2) 0.0687(16) Uani 1 1 d . . . H26 H 0.0774 -0.6714 0.1097 0.082 Uiso 1 1 calc R . . H27 H 0.0818 -0.6212 0.0501 0.082 Uiso 1 1 calc R . . O6 O 0.4890(9) 0.226(3) -0.0048(10) 0.620(18) Uani 1 1 d . . . N1 N -0.12122(16) 0.0693(4) 0.11857(12) 0.0324(8) Uani 1 1 d . . . N2 N -0.19206(16) 0.0364(4) 0.00803(12) 0.0319(8) Uani 1 1 d . . . N3 N -0.00469(16) 0.0113(4) -0.08486(12) 0.0342(8) Uani 1 1 d . . . C1 C -0.0123(2) 0.0696(5) 0.17563(16) 0.0342(9) Uani 1 1 d . . . C2 C -0.0814(2) 0.0845(4) 0.16714(15) 0.0326(9) Uani 1 1 d . . . C3 C -0.1210(2) 0.1169(5) 0.20865(17) 0.0376(10) Uani 1 1 d . . . H1 H -0.1056 0.1334 0.2447 0.045 Uiso 1 1 calc R . . C4 C -0.1852(2) 0.1192(5) 0.18553(16) 0.0362(10) Uani 1 1 d . . . H2 H -0.2220 0.1367 0.2027 0.043 Uiso 1 1 calc R . . C5 C -0.1851(2) 0.0890(5) 0.12914(16) 0.0335(9) Uani 1 1 d . . . C6 C -0.24171(19) 0.0785(5) 0.09170(16) 0.0332(9) Uani 1 1 d . . . C7 C -0.2447(2) 0.0556(5) 0.03591(16) 0.0341(9) Uani 1 1 d . . . C8 C -0.3053(2) 0.0472(5) 0.00068(16) 0.0387(10) Uani 1 1 d . . . H3 H -0.3475 0.0560 0.0103 0.046 Uiso 1 1 calc R . . C9 C -0.2903(2) 0.0242(5) -0.04896(16) 0.0380(10) Uani 1 1 d . . . H4 H -0.3202 0.0136 -0.0801 0.046 Uiso 1 1 calc R . . C10 C -0.2192(2) 0.0188(4) -0.04506(16) 0.0331(9) Uani 1 1 d . . . C11 C -0.1870(2) -0.0025(4) -0.09006(15) 0.0316(9) Uani 1 1 d . . . C12 C -0.12078(19) -0.0007(4) -0.09837(14) 0.0300(8) Uani 1 1 d . . . C13 C -0.09721(19) -0.0359(4) -0.14611(15) 0.0316(9) Uani 1 1 d . . . H5 H -0.1233 -0.0580 -0.1784 0.038 Uiso 1 1 calc R . . C14 C -0.0282(2) -0.0330(5) -0.13791(15) 0.0326(9) Uani 1 1 d . . . C15 C -0.0589(2) 0.0375(4) -0.06105(15) 0.0314(9) Uani 1 1 d . . . C16 C 0.0208(2) 0.0920(5) 0.23196(16) 0.0357(10) Uani 1 1 d . . . C17 C 0.0392(2) -0.0272(5) 0.26580(18) 0.0417(11) Uani 1 1 d . . . C18 C 0.0688(2) -0.0092(6) 0.31771(18) 0.0494(12) Uani 1 1 d . . . C19 C 0.0805(2) 0.1325(6) 0.33804(18) 0.0494(13) Uani 1 1 d . . . C20 C 0.0624(2) 0.2529(6) 0.30617(18) 0.0434(11) Uani 1 1 d . . . C21 C 0.0324(2) 0.2325(5) 0.25380(17) 0.0404(10) Uani 1 1 d . . . C22 C -0.3060(2) 0.0926(5) 0.11360(15) 0.0343(10) Uani 1 1 d . . . C23 C -0.3379(2) -0.0285(5) 0.13125(18) 0.0430(11) Uani 1 1 d . . . C24 C -0.3958(2) -0.0177(6) 0.1524(2) 0.0518(12) Uani 1 1 d . . . C25 C -0.4244(2) 0.1197(6) 0.15694(19) 0.0493(12) Uani 1 1 d . . . C26 C -0.3945(2) 0.2434(6) 0.13972(18) 0.0460(12) Uani 1 1 d . . . C27 C -0.3358(2) 0.2289(5) 0.11848(17) 0.0405(10) Uani 1 1 d . . . C28 C -0.2329(2) -0.0423(5) -0.14017(17) 0.0392(10) Uani 1 1 d . . . C29 C -0.2620(2) 0.0624(6) -0.17660(17) 0.0458(11) Uani 1 1 d . . . C30 C -0.3031(2) 0.0209(8) -0.2226(2) 0.0643(17) Uani 1 1 d . . . C31 C -0.3160(3) -0.1280(9) -0.2330(2) 0.0684(18) Uani 1 1 d . . . C32 C -0.2887(3) -0.2327(7) -0.1986(2) 0.0590(14) Uani 1 1 d . . . C33 C -0.2475(2) -0.1915(6) -0.15336(19) 0.0463(12) Uani 1 1 d . . . C37 C -0.1980(3) 0.4488(6) 0.0156(2) 0.0646(15) Uani 1 1 d . . . H12 H -0.2061 0.3751 0.0422 0.077 Uiso 1 1 calc R . . H13 H -0.1534 0.4355 0.0072 0.077 Uiso 1 1 calc R . . O3 O -0.20654(19) 0.5966(4) 0.03508(15) 0.0677(10) Uani 1 1 d . . . C34 C -0.2708(3) 0.6399(6) 0.0197(2) 0.0720(17) Uani 1 1 d . . . H7 H -0.2722 0.7399 0.0047 0.086 Uiso 1 1 calc R . . H6 H -0.2947 0.6404 0.0505 0.086 Uiso 1 1 calc R . . C35 C -0.3018(3) 0.5300(8) -0.0217(2) 0.086(2) Uani 1 1 d . . . H8 H -0.3356 0.4714 -0.0077 0.104 Uiso 1 1 calc R . . H9 H -0.3216 0.5815 -0.0538 0.104 Uiso 1 1 calc R . . C41 C -0.1980(4) -0.4970(6) 0.2111(3) 0.085(2) Uani 1 1 d . . . H20 H -0.2427 -0.5015 0.1923 0.102 Uiso 1 1 calc R . . H21 H -0.1886 -0.5901 0.2305 0.102 Uiso 1 1 calc R . . O4 O -0.19139(18) -0.3754(4) 0.24696(13) 0.0569(9) Uani 1 1 d . . . C38 C -0.1670(3) -0.2519(6) 0.2204(2) 0.0628(15) Uani 1 1 d . . . H15 H -0.1332 -0.2003 0.2445 0.075 Uiso 1 1 calc R . . H14 H -0.2025 -0.1819 0.2092 0.075 Uiso 1 1 calc R . . C39 C -0.1389(4) -0.3091(7) 0.1729(3) 0.096(2) Uani 1 1 d . . . H17 H -0.0919 -0.2877 0.1760 0.115 Uiso 1 1 calc R . . H16 H -0.1609 -0.2642 0.1402 0.115 Uiso 1 1 calc R . . C43 C 0.0884(3) -0.4445(7) 0.1026(2) 0.0750(17) Uani 1 1 d . . . H25 H 0.1279 -0.4525 0.1287 0.090 Uiso 1 1 calc R . . H24 H 0.0976 -0.3811 0.0732 0.090 Uiso 1 1 calc R . . C42 C 0.0319(3) -0.3865(6) 0.1277(2) 0.0576(14) Uani 1 1 d . . . H23 H 0.0314 -0.4296 0.1630 0.069 Uiso 1 1 calc R . . H22 H 0.0338 -0.2784 0.1309 0.069 Uiso 1 1 calc R . . O5 O -0.02503(17) -0.4328(4) 0.09130(14) 0.0614(10) Uani 1 1 d . . . C45 C -0.0106(3) -0.5787(6) 0.0727(2) 0.0662(15) Uani 1 1 d . . . H28 H -0.0265 -0.5887 0.0347 0.079 Uiso 1 1 calc R . . H29 H -0.0316 -0.6548 0.0920 0.079 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0288(3) 0.0360(3) 0.0327(3) 0.0005(2) 0.01122(18) 0.0004(2) F1 0.0670(19) 0.0431(16) 0.0580(17) 0.0060(13) 0.0117(14) 0.0000(14) F2 0.071(2) 0.078(2) 0.0525(17) 0.0267(16) 0.0035(15) 0.0028(16) F3 0.065(2) 0.110(3) 0.0319(14) -0.0011(15) -0.0052(13) -0.0029(18) F4 0.0521(18) 0.066(2) 0.0564(17) -0.0183(15) 0.0056(13) -0.0038(14) F5 0.0585(18) 0.0405(16) 0.0488(15) -0.0009(13) 0.0023(13) 0.0022(12) F6 0.0539(18) 0.0462(16) 0.0812(19) 0.0008(15) 0.0351(15) -0.0003(13) F7 0.065(2) 0.064(2) 0.116(3) -0.0021(18) 0.0559(19) -0.0160(16) F8 0.0432(17) 0.089(2) 0.098(2) -0.0144(18) 0.0435(16) 0.0008(15) F9 0.0573(19) 0.062(2) 0.086(2) -0.0022(16) 0.0303(16) 0.0204(15) F10 0.0521(17) 0.0449(16) 0.0731(18) 0.0073(14) 0.0266(14) 0.0053(13) F11 0.0633(19) 0.0559(19) 0.0601(17) 0.0198(15) 0.0133(14) 0.0139(15) F12 0.0501(19) 0.159(4) 0.0519(17) 0.036(2) 0.0088(14) 0.028(2) F13 0.052(2) 0.197(4) 0.0527(19) -0.036(2) -0.0018(16) -0.015(2) F14 0.061(2) 0.094(3) 0.103(3) -0.054(2) 0.0254(18) -0.0287(18) F15 0.0605(18) 0.0436(16) 0.0709(19) -0.0026(15) 0.0178(15) -0.0021(14) O1 0.0294(15) 0.0364(16) 0.0345(15) 0.0003(13) 0.0099(12) 0.0004(12) O2 0.0403(18) 0.0390(17) 0.0495(18) -0.0022(14) 0.0062(14) 0.0014(14) C36 0.149(7) 0.048(4) 0.063(4) 0.001(3) 0.021(4) 0.002(4) C40 0.140(7) 0.063(4) 0.078(4) -0.002(3) 0.065(4) -0.001(4) C44 0.075(4) 0.055(4) 0.081(4) 0.009(3) 0.028(3) 0.021(3) O6 0.30(2) 0.93(4) 0.62(4) -0.24(4) 0.04(3) 0.00(3) N1 0.0283(18) 0.038(2) 0.0331(17) -0.0017(16) 0.0115(14) -0.0001(15) N2 0.0305(18) 0.037(2) 0.0306(17) 0.0050(15) 0.0116(14) 0.0066(15) N3 0.0307(18) 0.045(2) 0.0287(16) 0.0008(16) 0.0091(13) 0.0017(16) C1 0.034(2) 0.036(2) 0.034(2) 0.0033(19) 0.0090(17) 0.0011(19) C2 0.037(2) 0.029(2) 0.034(2) 0.0014(18) 0.0096(18) -0.0015(18) C3 0.035(2) 0.044(3) 0.035(2) -0.001(2) 0.0105(18) 0.001(2) C4 0.037(2) 0.040(2) 0.034(2) -0.0005(19) 0.0129(18) 0.0017(19) C5 0.031(2) 0.036(2) 0.035(2) -0.0004(19) 0.0123(17) -0.0001(18) C6 0.026(2) 0.039(2) 0.038(2) 0.0014(19) 0.0135(17) -0.0014(18) C7 0.030(2) 0.035(2) 0.038(2) 0.0006(19) 0.0090(17) -0.0006(18) C8 0.028(2) 0.051(3) 0.040(2) -0.003(2) 0.0114(18) -0.0033(19) C9 0.030(2) 0.051(3) 0.033(2) 0.001(2) 0.0059(17) -0.003(2) C10 0.032(2) 0.031(2) 0.038(2) 0.0016(19) 0.0113(17) 0.0023(17) C11 0.034(2) 0.030(2) 0.032(2) 0.0006(18) 0.0055(16) 0.0009(18) C12 0.034(2) 0.029(2) 0.0276(18) -0.0019(18) 0.0064(16) 0.0021(18) C13 0.030(2) 0.037(2) 0.0278(19) 0.0006(18) 0.0041(16) -0.0003(17) C14 0.032(2) 0.038(3) 0.0287(19) 0.0015(18) 0.0052(16) 0.0028(17) C15 0.031(2) 0.033(2) 0.031(2) -0.0018(18) 0.0074(16) 0.0025(17) C16 0.027(2) 0.042(3) 0.040(2) 0.001(2) 0.0118(17) 0.0008(19) C17 0.037(2) 0.042(3) 0.048(3) 0.003(2) 0.013(2) 0.000(2) C18 0.042(3) 0.068(4) 0.040(2) 0.016(3) 0.011(2) 0.003(3) C19 0.032(3) 0.076(4) 0.040(3) -0.002(3) 0.008(2) -0.001(2) C20 0.034(2) 0.053(3) 0.045(3) -0.008(2) 0.011(2) 0.000(2) C21 0.034(2) 0.047(3) 0.043(2) 0.001(2) 0.0153(19) 0.002(2) C22 0.030(2) 0.043(3) 0.030(2) -0.0003(19) 0.0073(17) 0.0019(19) C23 0.037(3) 0.047(3) 0.048(3) -0.006(2) 0.016(2) -0.002(2) C24 0.045(3) 0.057(3) 0.057(3) 0.004(3) 0.024(2) -0.009(2) C25 0.036(3) 0.062(3) 0.053(3) -0.005(3) 0.019(2) 0.000(2) C26 0.036(3) 0.056(3) 0.048(3) -0.010(2) 0.012(2) 0.008(2) C27 0.038(3) 0.047(3) 0.038(2) -0.003(2) 0.0079(19) -0.003(2) C28 0.028(2) 0.054(3) 0.039(2) -0.002(2) 0.0166(18) -0.001(2) C29 0.037(3) 0.064(3) 0.037(2) 0.008(2) 0.0099(19) 0.007(2) C30 0.034(3) 0.121(6) 0.041(3) 0.023(3) 0.013(2) 0.015(3) C31 0.032(3) 0.124(6) 0.051(3) -0.013(4) 0.011(2) -0.004(3) C32 0.040(3) 0.075(4) 0.065(3) -0.020(3) 0.017(3) -0.008(3) C33 0.032(2) 0.062(3) 0.048(3) -0.003(3) 0.019(2) -0.002(2) C37 0.062(4) 0.055(3) 0.082(4) -0.007(3) 0.028(3) -0.009(3) O3 0.060(3) 0.051(2) 0.088(3) -0.006(2) -0.002(2) -0.0169(18) C34 0.078(4) 0.049(3) 0.086(4) -0.015(3) 0.000(3) -0.007(3) C35 0.071(4) 0.125(6) 0.062(4) -0.008(4) 0.005(3) -0.032(4) C41 0.111(6) 0.061(4) 0.097(5) -0.019(3) 0.065(4) -0.025(4) O4 0.071(2) 0.049(2) 0.059(2) -0.0076(17) 0.0357(18) -0.0124(17) C38 0.084(4) 0.051(3) 0.058(3) 0.000(3) 0.023(3) -0.011(3) C39 0.137(7) 0.075(5) 0.093(5) -0.013(4) 0.072(5) -0.030(4) C43 0.069(4) 0.082(4) 0.077(4) -0.017(4) 0.018(3) 0.000(3) C42 0.062(4) 0.050(3) 0.063(3) 0.003(3) 0.013(3) 0.002(3) O5 0.056(2) 0.051(2) 0.075(2) 0.0011(19) 0.0006(19) 0.0114(18) C45 0.081(4) 0.050(3) 0.067(4) -0.006(3) 0.006(3) -0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N1 2.031(4) . ? Zn1 O1 2.035(3) . ? Zn1 O2 2.038(4) . ? Zn1 N3 2.098(4) 3 ? Zn1 N2 2.145(4) . ? F1 C17 1.349(5) . ? F2 C18 1.349(5) . ? F3 C19 1.330(5) . ? F4 C20 1.344(5) . ? F5 C21 1.335(5) . ? F6 C23 1.358(5) . ? F7 C24 1.352(5) . ? F8 C25 1.335(5) . ? F9 C26 1.339(5) . ? F10 C27 1.343(5) . ? F11 C29 1.334(6) . ? F12 C30 1.353(6) . ? F13 C31 1.339(6) . ? F14 C32 1.340(6) . ? F15 C33 1.344(5) . ? O1 C15 1.257(5) . ? C36 C37 1.477(8) . ? C36 C35 1.483(9) . ? C36 H10 0.9700 . ? C36 H11 0.9700 . ? C40 C41 1.461(8) . ? C40 C39 1.491(8) . ? C40 H18 0.9700 . ? C40 H19 0.9700 . ? C44 C43 1.494(8) . ? C44 C45 1.525(8) . ? C44 H26 0.9700 . ? C44 H27 0.9700 . ? N1 C2 1.378(5) . ? N1 C5 1.378(5) . ? N2 C7 1.372(5) . ? N2 C10 1.382(5) . ? N3 C15 1.350(5) . ? N3 C14 1.411(5) . ? N3 Zn1 2.098(4) 3 ? C1 C14 1.381(6) 3 ? C1 C2 1.404(6) . ? C1 C16 1.497(6) . ? C2 C3 1.435(6) . ? C3 C4 1.360(6) . ? C3 H1 0.9300 . ? C4 C5 1.444(6) . ? C4 H2 0.9300 . ? C5 C6 1.390(6) . ? C6 C7 1.411(6) . ? C6 C22 1.498(6) . ? C7 C8 1.422(6) . ? C8 C9 1.341(6) . ? C8 H3 0.9300 . ? C9 C10 1.444(6) . ? C9 H4 0.9300 . ? C10 C11 1.397(5) . ? C11 C12 1.397(6) . ? C11 C28 1.506(6) . ? C12 C13 1.389(5) . ? C12 C15 1.506(6) . ? C13 C14 1.396(6) . ? C13 H5 0.9300 . ? C14 C1 1.381(6) 3 ? C16 C21 1.378(6) . ? C16 C17 1.383(6) . ? C17 C18 1.371(7) . ? C18 C19 1.375(7) . ? C19 C20 1.362(7) . ? C20 C21 1.386(6) . ? C22 C23 1.369(6) . ? C22 C27 1.374(6) . ? C23 C24 1.364(6) . ? C24 C25 1.372(7) . ? C25 C26 1.364(7) . ? C26 C27 1.384(6) . ? C28 C29 1.385(6) . ? C28 C33 1.397(7) . ? C29 C30 1.384(7) . ? C30 C31 1.374(8) . ? C31 C32 1.343(8) . ? C32 C33 1.368(7) . ? C37 O3 1.428(6) . ? C37 H12 0.9700 . ? C37 H13 0.9700 . ? O3 C34 1.372(7) . ? C34 C35 1.506(8) . ? C34 H7 0.9700 . ? C34 H6 0.9700 . ? C35 H8 0.9700 . ? C35 H9 0.9700 . ? C41 O4 1.406(6) . ? C41 H20 0.9700 . ? C41 H21 0.9700 . ? O4 C38 1.415(6) . ? C38 C39 1.486(8) . ? C38 H15 0.9700 . ? C38 H14 0.9700 . ? C39 H17 0.9700 . ? C39 H16 0.9700 . ? C43 C42 1.483(8) . ? C43 H25 0.9700 . ? C43 H24 0.9700 . ? C42 O5 1.438(6) . ? C42 H23 0.9700 . ? C42 H22 0.9700 . ? O5 C45 1.431(6) . ? C45 H28 0.9700 . ? C45 H29 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 O1 136.59(14) . . ? N1 Zn1 O2 114.57(13) . . ? O1 Zn1 O2 108.80(12) . . ? N1 Zn1 N3 89.49(15) . 3 ? O1 Zn1 N3 85.69(14) . 3 ? O2 Zn1 N3 94.10(12) . 3 ? N1 Zn1 N2 90.51(15) . . ? O1 Zn1 N2 89.49(14) . . ? O2 Zn1 N2 92.29(12) . . ? N3 Zn1 N2 172.98(13) 3 . ? C15 O1 Zn1 125.6(3) . . ? C37 C36 C35 102.8(5) . . ? C37 C36 H10 111.2 . . ? C35 C36 H10 111.2 . . ? C37 C36 H11 111.2 . . ? C35 C36 H11 111.2 . . ? H10 C36 H11 109.1 . . ? C41 C40 C39 105.5(5) . . ? C41 C40 H18 110.6 . . ? C39 C40 H18 110.6 . . ? C41 C40 H19 110.6 . . ? C39 C40 H19 110.6 . . ? H18 C40 H19 108.8 . . ? C43 C44 C45 104.3(4) . . ? C43 C44 H26 110.9 . . ? C45 C44 H26 110.9 . . ? C43 C44 H27 110.9 . . ? C45 C44 H27 110.9 . . ? H26 C44 H27 108.9 . . ? C2 N1 C5 106.0(3) . . ? C2 N1 Zn1 127.2(3) . . ? C5 N1 Zn1 126.1(3) . . ? C7 N2 C10 105.7(3) . . ? C7 N2 Zn1 121.8(3) . . ? C10 N2 Zn1 131.3(3) . . ? C15 N3 C14 105.9(3) . . ? C15 N3 Zn1 127.4(3) . 3 ? C14 N3 Zn1 125.9(3) . 3 ? C14 C1 C2 127.0(4) 3 . ? C14 C1 C16 116.5(4) 3 . ? C2 C1 C16 116.5(4) . . ? N1 C2 C1 125.7(4) . . ? N1 C2 C3 110.0(4) . . ? C1 C2 C3 124.3(4) . . ? C4 C3 C2 107.4(4) . . ? C4 C3 H1 126.3 . . ? C2 C3 H1 126.3 . . ? C3 C4 C5 106.6(4) . . ? C3 C4 H2 126.7 . . ? C5 C4 H2 126.7 . . ? N1 C5 C6 125.6(4) . . ? N1 C5 C4 110.0(3) . . ? C6 C5 C4 124.4(4) . . ? C5 C6 C7 126.9(4) . . ? C5 C6 C22 115.8(4) . . ? C7 C6 C22 117.3(4) . . ? N2 C7 C6 126.6(4) . . ? N2 C7 C8 110.5(4) . . ? C6 C7 C8 122.8(4) . . ? C9 C8 C7 107.3(4) . . ? C9 C8 H3 126.3 . . ? C7 C8 H3 126.3 . . ? C8 C9 C10 107.3(4) . . ? C8 C9 H4 126.3 . . ? C10 C9 H4 126.3 . . ? N2 C10 C11 128.9(4) . . ? N2 C10 C9 109.1(3) . . ? C11 C10 C9 122.0(4) . . ? C10 C11 C12 133.8(4) . . ? C10 C11 C28 113.7(4) . . ? C12 C11 C28 112.4(3) . . ? C13 C12 C11 125.7(4) . . ? C13 C12 C15 103.2(3) . . ? C11 C12 C15 131.0(3) . . ? C12 C13 C14 109.3(4) . . ? C12 C13 H5 125.3 . . ? C14 C13 H5 125.3 . . ? C1 C14 C13 125.6(4) 3 . ? C1 C14 N3 123.9(4) 3 . ? C13 C14 N3 110.5(3) . . ? O1 C15 N3 123.5(4) . . ? O1 C15 C12 125.7(4) . . ? N3 C15 C12 110.7(3) . . ? C21 C16 C17 116.1(4) . . ? C21 C16 C1 122.0(4) . . ? C17 C16 C1 121.9(4) . . ? F1 C17 C18 118.2(4) . . ? F1 C17 C16 118.9(4) . . ? C18 C17 C16 122.9(4) . . ? F2 C18 C17 120.5(5) . . ? F2 C18 C19 119.9(4) . . ? C17 C18 C19 119.6(4) . . ? F3 C19 C20 120.8(5) . . ? F3 C19 C18 119.9(5) . . ? C20 C19 C18 119.3(4) . . ? F4 C20 C19 119.1(4) . . ? F4 C20 C21 120.6(4) . . ? C19 C20 C21 120.3(5) . . ? F5 C21 C16 120.2(4) . . ? F5 C21 C20 118.0(4) . . ? C16 C21 C20 121.8(4) . . ? C23 C22 C27 115.9(4) . . ? C23 C22 C6 122.2(4) . . ? C27 C22 C6 121.9(4) . . ? F6 C23 C24 118.0(4) . . ? F6 C23 C22 118.9(4) . . ? C24 C23 C22 123.1(4) . . ? F7 C24 C23 120.2(5) . . ? F7 C24 C25 119.8(4) . . ? C23 C24 C25 119.9(4) . . ? F8 C25 C26 120.9(4) . . ? F8 C25 C24 120.1(4) . . ? C26 C25 C24 118.9(4) . . ? F9 C26 C25 119.2(4) . . ? F9 C26 C27 120.9(4) . . ? C25 C26 C27 119.8(4) . . ? F10 C27 C22 120.1(4) . . ? F10 C27 C26 117.6(4) . . ? C22 C27 C26 122.4(4) . . ? C29 C28 C33 115.5(4) . . ? C29 C28 C11 123.7(4) . . ? C33 C28 C11 120.8(4) . . ? F11 C29 C30 119.0(5) . . ? F11 C29 C28 119.1(4) . . ? C30 C29 C28 121.9(5) . . ? F12 C30 C31 121.0(5) . . ? F12 C30 C29 119.2(6) . . ? C31 C30 C29 119.8(5) . . ? F13 C31 C32 120.9(7) . . ? F13 C31 C30 119.0(6) . . ? C32 C31 C30 120.1(5) . . ? F14 C32 C31 119.7(5) . . ? F14 C32 C33 120.2(6) . . ? C31 C32 C33 120.1(6) . . ? F15 C33 C32 118.5(5) . . ? F15 C33 C28 118.7(4) . . ? C32 C33 C28 122.7(5) . . ? O3 C37 C36 106.0(5) . . ? O3 C37 H12 110.5 . . ? C36 C37 H12 110.5 . . ? O3 C37 H13 110.5 . . ? C36 C37 H13 110.5 . . ? H12 C37 H13 108.7 . . ? C34 O3 C37 108.8(4) . . ? O3 C34 C35 107.7(5) . . ? O3 C34 H7 110.2 . . ? C35 C34 H7 110.2 . . ? O3 C34 H6 110.2 . . ? C35 C34 H6 110.2 . . ? H7 C34 H6 108.5 . . ? C36 C35 C34 105.1(5) . . ? C36 C35 H8 110.7 . . ? C34 C35 H8 110.7 . . ? C36 C35 H9 110.7 . . ? C34 C35 H9 110.7 . . ? H8 C35 H9 108.8 . . ? O4 C41 C40 107.1(5) . . ? O4 C41 H20 110.3 . . ? C40 C41 H20 110.3 . . ? O4 C41 H21 110.3 . . ? C40 C41 H21 110.3 . . ? H20 C41 H21 108.6 . . ? C41 O4 C38 108.1(4) . . ? O4 C38 C39 108.1(4) . . ? O4 C38 H15 110.1 . . ? C39 C38 H15 110.1 . . ? O4 C38 H14 110.1 . . ? C39 C38 H14 110.1 . . ? H15 C38 H14 108.4 . . ? C38 C39 C40 104.7(5) . . ? C38 C39 H17 110.8 . . ? C40 C39 H17 110.8 . . ? C38 C39 H16 110.8 . . ? C40 C39 H16 110.8 . . ? H17 C39 H16 108.9 . . ? C42 C43 C44 102.5(5) . . ? C42 C43 H25 111.3 . . ? C44 C43 H25 111.3 . . ? C42 C43 H24 111.3 . . ? C44 C43 H24 111.3 . . ? H25 C43 H24 109.2 . . ? O5 C42 C43 103.7(4) . . ? O5 C42 H23 111.0 . . ? C43 C42 H23 111.0 . . ? O5 C42 H22 111.0 . . ? C43 C42 H22 111.0 . . ? H23 C42 H22 109.0 . . ? C45 O5 C42 106.6(4) . . ? O5 C45 C44 106.2(4) . . ? O5 C45 H28 110.5 . . ? C44 C45 H28 110.5 . . ? O5 C45 H29 110.5 . . ? C44 C45 H29 110.5 . . ? H28 C45 H29 108.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Zn1 O1 C15 -160.4(3) . . . . ? O2 Zn1 O1 C15 22.0(3) . . . . ? N3 Zn1 O1 C15 114.9(3) 3 . . . ? N2 Zn1 O1 C15 -70.2(3) . . . . ? O1 Zn1 N1 C2 -87.3(4) . . . . ? O2 Zn1 N1 C2 90.2(3) . . . . ? N3 Zn1 N1 C2 -4.1(3) 3 . . . ? N2 Zn1 N1 C2 -177.1(3) . . . . ? O1 Zn1 N1 C5 103.7(3) . . . . ? O2 Zn1 N1 C5 -78.9(3) . . . . ? N3 Zn1 N1 C5 -173.1(3) 3 . . . ? N2 Zn1 N1 C5 13.9(3) . . . . ? N1 Zn1 N2 C7 -15.6(3) . . . . ? O1 Zn1 N2 C7 -152.2(3) . . . . ? O2 Zn1 N2 C7 99.0(3) . . . . ? N3 Zn1 N2 C7 -105.6(10) 3 . . . ? N1 Zn1 N2 C10 178.6(3) . . . . ? O1 Zn1 N2 C10 42.0(3) . . . . ? O2 Zn1 N2 C10 -66.8(3) . . . . ? N3 Zn1 N2 C10 88.7(10) 3 . . . ? C5 N1 C2 C1 178.5(4) . . . . ? Zn1 N1 C2 C1 7.7(6) . . . . ? C5 N1 C2 C3 -1.1(4) . . . . ? Zn1 N1 C2 C3 -171.9(3) . . . . ? C14 C1 C2 N1 -2.2(7) 3 . . . ? C16 C1 C2 N1 179.6(4) . . . . ? C14 C1 C2 C3 177.3(4) 3 . . . ? C16 C1 C2 C3 -0.9(6) . . . . ? N1 C2 C3 C4 1.0(5) . . . . ? C1 C2 C3 C4 -178.6(4) . . . . ? C2 C3 C4 C5 -0.5(5) . . . . ? C2 N1 C5 C6 -178.0(4) . . . . ? Zn1 N1 C5 C6 -7.0(6) . . . . ? C2 N1 C5 C4 0.8(4) . . . . ? Zn1 N1 C5 C4 171.7(3) . . . . ? C3 C4 C5 N1 -0.2(5) . . . . ? C3 C4 C5 C6 178.6(4) . . . . ? N1 C5 C6 C7 -4.3(7) . . . . ? C4 C5 C6 C7 177.2(4) . . . . ? N1 C5 C6 C22 175.4(4) . . . . ? C4 C5 C6 C22 -3.2(6) . . . . ? C10 N2 C7 C6 -179.7(4) . . . . ? Zn1 N2 C7 C6 11.3(6) . . . . ? C10 N2 C7 C8 1.2(4) . . . . ? Zn1 N2 C7 C8 -167.8(3) . . . . ? C5 C6 C7 N2 1.3(7) . . . . ? C22 C6 C7 N2 -178.4(4) . . . . ? C5 C6 C7 C8 -179.7(4) . . . . ? C22 C6 C7 C8 0.7(6) . . . . ? N2 C7 C8 C9 -0.5(5) . . . . ? C6 C7 C8 C9 -179.7(4) . . . . ? C7 C8 C9 C10 -0.3(5) . . . . ? C7 N2 C10 C11 179.1(4) . . . . ? Zn1 N2 C10 C11 -13.4(6) . . . . ? C7 N2 C10 C9 -1.4(4) . . . . ? Zn1 N2 C10 C9 166.1(3) . . . . ? C8 C9 C10 N2 1.1(5) . . . . ? C8 C9 C10 C11 -179.4(4) . . . . ? N2 C10 C11 C12 -6.4(7) . . . . ? C9 C10 C11 C12 174.1(4) . . . . ? N2 C10 C11 C28 170.6(4) . . . . ? C9 C10 C11 C28 -8.9(6) . . . . ? C10 C11 C12 C13 174.8(4) . . . . ? C28 C11 C12 C13 -2.2(6) . . . . ? C10 C11 C12 C15 -5.4(7) . . . . ? C28 C11 C12 C15 177.6(4) . . . . ? C11 C12 C13 C14 -175.4(4) . . . . ? C15 C12 C13 C14 4.8(4) . . . . ? C12 C13 C14 C1 176.5(4) . . . 3 ? C12 C13 C14 N3 -2.7(5) . . . . ? C15 N3 C14 C1 179.8(4) . . . 3 ? Zn1 N3 C14 C1 -9.6(6) 3 . . 3 ? C15 N3 C14 C13 -1.0(4) . . . . ? Zn1 N3 C14 C13 169.7(3) 3 . . . ? Zn1 O1 C15 N3 -122.7(4) . . . . ? Zn1 O1 C15 C12 61.2(5) . . . . ? C14 N3 C15 O1 -172.5(4) . . . . ? Zn1 N3 C15 O1 17.0(6) 3 . . . ? C14 N3 C15 C12 4.0(4) . . . . ? Zn1 N3 C15 C12 -166.4(3) 3 . . . ? C13 C12 C15 O1 170.9(4) . . . . ? C11 C12 C15 O1 -9.0(7) . . . . ? C13 C12 C15 N3 -5.6(4) . . . . ? C11 C12 C15 N3 174.6(4) . . . . ? C14 C1 C16 C21 102.8(5) 3 . . . ? C2 C1 C16 C21 -78.8(5) . . . . ? C14 C1 C16 C17 -79.9(5) 3 . . . ? C2 C1 C16 C17 98.5(5) . . . . ? C21 C16 C17 F1 179.7(4) . . . . ? C1 C16 C17 F1 2.3(6) . . . . ? C21 C16 C17 C18 -1.8(6) . . . . ? C1 C16 C17 C18 -179.2(4) . . . . ? F1 C17 C18 F2 -0.5(6) . . . . ? C16 C17 C18 F2 -179.0(4) . . . . ? F1 C17 C18 C19 179.4(4) . . . . ? C16 C17 C18 C19 0.9(7) . . . . ? F2 C18 C19 F3 0.3(7) . . . . ? C17 C18 C19 F3 -179.6(4) . . . . ? F2 C18 C19 C20 179.9(4) . . . . ? C17 C18 C19 C20 0.0(7) . . . . ? F3 C19 C20 F4 0.5(6) . . . . ? C18 C19 C20 F4 -179.1(4) . . . . ? F3 C19 C20 C21 179.6(4) . . . . ? C18 C19 C20 C21 0.0(7) . . . . ? C17 C16 C21 F5 -178.9(4) . . . . ? C1 C16 C21 F5 -1.5(6) . . . . ? C17 C16 C21 C20 1.8(6) . . . . ? C1 C16 C21 C20 179.2(4) . . . . ? F4 C20 C21 F5 -1.1(6) . . . . ? C19 C20 C21 F5 179.7(4) . . . . ? F4 C20 C21 C16 178.1(4) . . . . ? C19 C20 C21 C16 -1.0(7) . . . . ? C5 C6 C22 C23 -89.2(5) . . . . ? C7 C6 C22 C23 90.5(5) . . . . ? C5 C6 C22 C27 89.0(5) . . . . ? C7 C6 C22 C27 -91.3(5) . . . . ? C27 C22 C23 F6 179.8(4) . . . . ? C6 C22 C23 F6 -1.9(6) . . . . ? C27 C22 C23 C24 0.2(7) . . . . ? C6 C22 C23 C24 178.6(4) . . . . ? F6 C23 C24 F7 0.4(7) . . . . ? C22 C23 C24 F7 179.9(4) . . . . ? F6 C23 C24 C25 -179.9(4) . . . . ? C22 C23 C24 C25 -0.4(8) . . . . ? F7 C24 C25 F8 0.1(8) . . . . ? C23 C24 C25 F8 -179.5(4) . . . . ? F7 C24 C25 C26 -179.8(4) . . . . ? C23 C24 C25 C26 0.6(8) . . . . ? F8 C25 C26 F9 1.6(7) . . . . ? C24 C25 C26 F9 -178.5(4) . . . . ? F8 C25 C26 C27 179.5(4) . . . . ? C24 C25 C26 C27 -0.5(7) . . . . ? C23 C22 C27 F10 179.1(4) . . . . ? C6 C22 C27 F10 0.8(6) . . . . ? C23 C22 C27 C26 -0.2(6) . . . . ? C6 C22 C27 C26 -178.6(4) . . . . ? F9 C26 C27 F10 -1.0(6) . . . . ? C25 C26 C27 F10 -179.0(4) . . . . ? F9 C26 C27 C22 178.3(4) . . . . ? C25 C26 C27 C22 0.4(7) . . . . ? C10 C11 C28 C29 91.0(5) . . . . ? C12 C11 C28 C29 -91.4(5) . . . . ? C10 C11 C28 C33 -90.6(5) . . . . ? C12 C11 C28 C33 87.1(5) . . . . ? C33 C28 C29 F11 179.6(4) . . . . ? C11 C28 C29 F11 -1.9(6) . . . . ? C33 C28 C29 C30 0.5(6) . . . . ? C11 C28 C29 C30 179.0(4) . . . . ? F11 C29 C30 F12 1.2(7) . . . . ? C28 C29 C30 F12 -179.6(4) . . . . ? F11 C29 C30 C31 -179.0(4) . . . . ? C28 C29 C30 C31 0.2(7) . . . . ? F12 C30 C31 F13 0.4(7) . . . . ? C29 C30 C31 F13 -179.5(4) . . . . ? F12 C30 C31 C32 179.7(4) . . . . ? C29 C30 C31 C32 -0.1(8) . . . . ? F13 C31 C32 F14 0.4(7) . . . . ? C30 C31 C32 F14 -179.0(4) . . . . ? F13 C31 C32 C33 178.7(4) . . . . ? C30 C31 C32 C33 -0.6(8) . . . . ? F14 C32 C33 F15 -1.5(7) . . . . ? C31 C32 C33 F15 -179.8(4) . . . . ? F14 C32 C33 C28 179.7(4) . . . . ? C31 C32 C33 C28 1.4(7) . . . . ? C29 C28 C33 F15 180.0(4) . . . . ? C11 C28 C33 F15 1.4(6) . . . . ? C29 C28 C33 C32 -1.2(6) . . . . ? C11 C28 C33 C32 -179.8(4) . . . . ? C35 C36 C37 O3 -31.2(6) . . . . ? C36 C37 O3 C34 28.1(6) . . . . ? C37 O3 C34 C35 -12.8(7) . . . . ? C37 C36 C35 C34 23.2(7) . . . . ? O3 C34 C35 C36 -7.2(7) . . . . ? C39 C40 C41 O4 -24.3(8) . . . . ? C40 C41 O4 C38 26.0(7) . . . . ? C41 O4 C38 C39 -17.2(7) . . . . ? O4 C38 C39 C40 1.7(8) . . . . ? C41 C40 C39 C38 13.5(8) . . . . ? C45 C44 C43 C42 27.7(6) . . . . ? C44 C43 C42 O5 -40.4(6) . . . . ? C43 C42 O5 C45 38.0(5) . . . . ? C42 O5 C45 C44 -19.9(6) . . . . ? C43 C44 C45 O5 -5.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 1.063 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.097