Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Giorgi, Michel' 'Reinaud, Olivia' 'Seneque, Olivier' _publ_contact_author_name 'Dr Olivia Reinaud' _publ_contact_author_address ; Dr Olivia Reinaud Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques Universite Rene Descartes 45 rue des Saint-Peres CNRS UMR 8601 Paris Cedex 06 75270 FRANCE ; _publ_contact_author_email 'REINAUD@BIOMEDICALE.UNIV-PARIS5.FR' data_shelx_l _database_code_CSD 145474 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [Zn(X6Me3Imme3)(CH3CH2OH)]2+,2(ClO4-) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C89 H120 Zn1 Cl2 O16 N6' _chemical_formula_weight 1666.24 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.639(1) _cell_length_b 16.006(1) _cell_length_c 22.799(1) _cell_angle_alpha 88.68(1) _cell_angle_beta 78.12(1) _cell_angle_gamma 68.24(1) _cell_volume 4515.8(5) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 12930 _cell_measurement_theta_min 1.37 _cell_measurement_theta_max 26.28 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max .4 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1804 _exptl_absorpt_coefficient_mu 0.396 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'Phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12869 _diffrn_reflns_av_R_equivalents 0.094 _diffrn_reflns_av_sigmaI/netI 0.0959 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 26.28 _reflns_number_total 12869 _reflns_number_gt 9943 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD (Nonius, 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.2000P)^2^+1.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12869 _refine_ls_number_parameters 1039 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1591 _refine_ls_R_factor_gt 0.1126 _refine_ls_wR_factor_ref 0.3457 _refine_ls_wR_factor_gt 0.3073 _refine_ls_goodness_of_fit_ref 1.349 _refine_ls_restrained_S_all 1.349 _refine_ls_shift/su_max 0.867 _refine_ls_shift/su_mean 0.111 _refine_diff_density_max 0.703 _refine_diff_density_min -0.785 _refine_diff_density_rms 0.176 _publ_section_references ; Nonius (1998). Kappa CCD Reference Manual. Nonius B.V., P.O. Box 811, 2600 Av, Delft, The Netherlands. Otwinowski, Z. and Minor, W. " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet, Eds., Academic Press. Sheldrick, G.M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. Univ. of G\"ottingen, Germany. ; 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.46545(5) 0.14355(4) 0.38343(2) 0.0341(3) Uani 1 1 d . . . Cl1 Cl 0.55667(15) 0.22168(12) 0.59490(6) 0.0516(5) Uani 1 1 d . . . Cl2 Cl -0.00176(18) 0.3258(2) 0.46981(9) 0.0855(8) Uani 1 1 d . . . O1 O 0.6857(3) -0.0429(3) 0.27631(15) 0.0372(10) Uani 1 1 d . . . O2 O 0.4549(3) -0.0480(3) 0.22736(15) 0.0394(11) Uani 1 1 d . . . O3 O 0.3160(3) 0.2420(3) 0.25572(15) 0.0420(11) Uani 1 1 d . . . O4 O 0.2787(3) 0.4490(3) 0.34779(15) 0.0365(10) Uani 1 1 d . . . O5 O 0.5767(3) 0.3274(3) 0.37532(15) 0.0364(10) Uani 1 1 d . . . O6 O 0.8061(4) 0.0880(3) 0.39858(16) 0.0423(11) Uani 1 1 d . . . O7 O 0.5396(5) 0.1911(5) 0.3144(2) 0.0839(19) Uani 1 1 d . . . H7 H 0.5438 0.2440 0.3338 0.050 Uiso 1 1 d R . . O8 O 0.6563(5) 0.1556(4) 0.5665(3) 0.098(2) Uani 1 1 d . . . O9 O 0.5530(6) 0.3070(4) 0.5758(2) 0.091(2) Uani 1 1 d . . . O10 O 0.4745(6) 0.2000(6) 0.5782(3) 0.107(2) Uani 1 1 d . . . O11 O 0.5423(6) 0.2227(5) 0.6582(2) 0.099(2) Uani 1 1 d . . . O12 O 0.0425(10) 0.3278(14) 0.4158(4) 0.159(7) Uani 0.70 1 d P . . O13 O 0.006(3) 0.413(4) 0.445(2) 0.24(3) Uani 0.30 1 d P . . O14 O 0.0402(13) 0.2336(9) 0.4657(7) 0.225(6) Uani 1 1 d . . . O15 O 0.0362(6) 0.3362(7) 0.5187(3) 0.121(3) Uani 1 1 d . . . O16 O -0.1143(5) 0.3503(7) 0.4840(3) 0.122(3) Uani 1 1 d . . . O17 O 0.1510(6) 0.8841(4) 0.3162(4) 0.101(2) Uani 1 1 d . . . H2 H 0.5804 0.0803 0.4969 0.050 Uiso 1 1 d R . . N1 N 0.5697(4) 0.0347(3) 0.41045(17) 0.0359(12) Uani 1 1 d . . . H3 H 0.7090 -0.0621 0.5020 0.050 Uiso 1 1 d R . . N2 N 0.6920(4) -0.0985(3) 0.41708(19) 0.0384(12) Uani 1 1 d . . . H4A H 0.7563 -0.2146 0.3647 0.050 Uiso 1 1 d R . . H4B H 0.7413 -0.2312 0.4334 0.050 Uiso 1 1 d R . . H4C H 0.8345 -0.1994 0.4014 0.050 Uiso 1 1 d R . . N3 N 0.3473(4) 0.1139(3) 0.36339(18) 0.0340(12) Uani 1 1 d . . . H5A H 0.6461 -0.1419 0.3186 0.050 Uiso 1 1 d R . . H5B H 0.5459 -0.0547 0.3177 0.050 Uiso 1 1 d R . . N4 N 0.2046(4) 0.1108(4) 0.3348(2) 0.0414(13) Uani 1 1 d . . . N5 N 0.3993(4) 0.2537(3) 0.43855(19) 0.0363(13) Uani 1 1 d . . . N6 N 0.3596(4) 0.3844(3) 0.48458(18) 0.0386(13) Uani 1 1 d . . . H8 H 1.0399 -0.1625 0.2281 0.050 Uiso 1 1 d R . . C1 C 0.6247(5) -0.0469(4) 0.3835(2) 0.0330(13) Uani 1 1 d . . . C2 C 0.6040(5) 0.0333(4) 0.4643(2) 0.0389(15) Uani 1 1 d . . . H10 H 0.8780 -0.2440 0.1243 0.050 Uiso 1 1 d R . . C3 C 0.6780(5) -0.0478(5) 0.4678(2) 0.0436(16) Uani 1 1 d . . . C4 C 0.7668(6) -0.1943(5) 0.4026(3) 0.0563(19) Uani 1 1 d . . . C5 C 0.6204(5) -0.0764(4) 0.3225(2) 0.0387(15) Uani 1 1 d . . . H13A H 1.0095 -0.2459 0.0486 0.050 Uiso 1 1 d R . . H13B H 1.1330 -0.2645 0.0312 0.050 Uiso 1 1 d R . . H13C H 1.0526 -0.1685 0.0568 0.050 Uiso 1 1 d R . . C6 C 0.7815(5) -0.1033(4) 0.2445(2) 0.0329(14) Uani 1 1 d . . . H14A H 1.0510 -0.3785 0.1367 0.050 Uiso 1 1 d R . . H14B H 1.1186 -0.3629 0.1804 0.050 Uiso 1 1 d R . . H14C H 1.1728 -0.3940 0.1130 0.050 Uiso 1 1 d R . . C7 C 0.8782(5) -0.1071(4) 0.2568(2) 0.0383(15) Uani 1 1 d . . . H15A H 1.1575 -0.1729 0.1213 0.050 Uiso 1 1 d R . . H15B H 1.2365 -0.2723 0.1040 0.050 Uiso 1 1 d R . . H15C H 1.1822 -0.2413 0.1715 0.050 Uiso 1 1 d R . . C8 C 0.9752(5) -0.1602(4) 0.2187(3) 0.0429(16) Uani 1 1 d . . . H16A H 0.6268 -0.1600 0.2188 0.050 Uiso 1 1 d R . . H16B H 0.6877 -0.2058 0.1549 0.050 Uiso 1 1 d R . . C9 C 0.9791(5) -0.2086(4) 0.1685(2) 0.0391(15) Uani 1 1 d . . . C10 C 0.8801(5) -0.2069(4) 0.1585(2) 0.0376(14) Uani 1 1 d . . . H18 H 0.7418 -0.0727 0.0865 0.050 Uiso 1 1 d R . . C11 C 0.7811(5) -0.1556(4) 0.1950(2) 0.0350(14) Uani 1 1 d . . . C12 C 1.0838(6) -0.2619(5) 0.1247(3) 0.063(2) Uani 1 1 d . . . H20 H 0.4697 0.1385 0.0817 0.050 Uiso 1 1 d R . . C13 C 1.0736(10) -0.2413(15) 0.0600(5) 0.198(9) Uani 1 1 d . . . C14 C 1.1151(10) -0.3550(6) 0.1376(9) 0.233(13) Uani 1 1 d . . . H23A H 0.3682 -0.1212 0.2524 0.050 Uiso 1 1 d R . . H23B H 0.4563 -0.1606 0.1938 0.050 Uiso 1 1 d R . . H23C H 0.3504 -0.0801 0.1907 0.050 Uiso 1 1 d R . . C15 C 1.1763(8) -0.2340(8) 0.1304(5) 0.104(3) Uani 1 1 d . . . C16 C 0.6774(5) -0.1531(4) 0.1813(2) 0.0392(15) Uani 1 1 d . . . H25A H 0.6939 0.1750 0.0583 0.050 Uiso 1 1 d R . . H25B H 0.5835 0.2055 0.0387 0.050 Uiso 1 1 d R . . H25C H 0.6897 0.1896 -0.0094 0.050 Uiso 1 1 d R . . C17 C 0.6167(5) -0.0687(4) 0.1532(2) 0.0367(14) Uani 1 1 d . . . H26A H 0.8262 0.0202 0.0300 0.050 Uiso 1 1 d R . . H26B H 0.8201 0.0366 -0.0373 0.050 Uiso 1 1 d R . . H26C H 0.7992 -0.0469 -0.0076 0.050 Uiso 1 1 d R . . C18 C 0.6682(5) -0.0388(4) 0.1022(2) 0.0406(15) Uani 1 1 d . . . H27A H 0.5363 0.0979 -0.0217 0.050 Uiso 1 1 d R . . H27B H 0.6209 0.0007 -0.0402 0.050 Uiso 1 1 d R . . H27C H 0.6418 0.0842 -0.0699 0.050 Uiso 1 1 d R . . C19 C 0.6127(5) 0.0378(4) 0.0747(2) 0.0422(16) Uani 1 1 d . . . H28A H 0.3219 0.0936 0.2174 0.050 Uiso 1 1 d R . . H28B H 0.2974 0.0697 0.1570 0.050 Uiso 1 1 d R . . C20 C 0.5046(5) 0.0849(4) 0.0996(2) 0.0380(14) Uani 1 1 d . . . C21 C 0.4502(5) 0.0573(4) 0.1498(2) 0.0333(13) Uani 1 1 d . . . H30 H 0.2623 0.1831 0.0800 0.050 Uiso 1 1 d R . . C22 C 0.5067(5) -0.0204(4) 0.1759(2) 0.0351(14) Uani 1 1 d . . . C23 C 0.4050(6) -0.1082(5) 0.2172(3) 0.0500(18) Uani 1 1 d . . . H32 H 0.1585 0.4466 0.1355 0.050 Uiso 1 1 d R . . C24 C 0.6688(5) 0.0704(4) 0.0179(2) 0.0456(16) Uani 1 1 d . . . C25 C 0.6543(7) 0.1673(6) 0.0282(3) 0.069(2) Uani 1 1 d . . . H35A H 0.1783 0.2798 0.3123 0.050 Uiso 1 1 d R . . H35B H 0.2692 0.2867 0.3420 0.050 Uiso 1 1 d R . . C26 C 0.7887(7) 0.0158(5) -0.0008(3) 0.067(2) Uani 1 1 d . . . H37A H 0.0947 0.1969 0.2954 0.050 Uiso 1 1 d R . . H37B H 0.0482 0.1402 0.3426 0.050 Uiso 1 1 d R . . H37C H 0.1161 0.0956 0.2794 0.050 Uiso 1 1 d R . . C27 C 0.6137(8) 0.0619(7) -0.0334(3) 0.082(3) Uani 1 1 d . . . H38 H 0.2298 -0.0206 0.3661 0.050 Uiso 1 1 d R . . C28 C 0.3318(5) 0.1035(4) 0.1750(2) 0.0413(15) Uani 1 1 d . . . H39 H 0.3764 -0.0180 0.3967 0.050 Uiso 1 1 d R . . C29 C 0.2846(5) 0.2025(4) 0.1636(2) 0.0351(14) Uani 1 1 d . . . C30 C 0.2518(5) 0.2279(4) 0.1092(2) 0.0374(14) Uani 1 1 d . . . H41A H 0.2114 0.4632 0.0445 0.050 Uiso 1 1 d R . . H41B H 0.1958 0.4452 -0.0197 0.050 Uiso 1 1 d R . . H41C H 0.3040 0.3909 -0.0007 0.050 Uiso 1 1 d R . . C31 C 0.2063(5) 0.3190(4) 0.0973(2) 0.0415(16) Uani 1 1 d . . . H42A H 0.0372 0.4534 0.0758 0.050 Uiso 1 1 d R . . H42B H 0.0193 0.3622 0.0693 0.050 Uiso 1 1 d R . . H42C H 0.0325 0.4186 0.0130 0.050 Uiso 1 1 d R . . C32 C 0.1870(5) 0.3832(4) 0.1425(2) 0.0372(14) Uani 1 1 d . . . H43A H 0.2713 0.2337 -0.0135 0.050 Uiso 1 1 d R . . H43B H 0.1703 0.2916 -0.0380 0.050 Uiso 1 1 d R . . H43C H 0.1571 0.2352 0.0183 0.050 Uiso 1 1 d R . . C33 C 0.2200(5) 0.3598(4) 0.1967(2) 0.0336(14) Uani 1 1 d . . . H44A H 0.1879 0.4164 0.2820 0.050 Uiso 1 1 d R . . H44B H 0.1559 0.4882 0.2346 0.050 Uiso 1 1 d R . . C34 C 0.2702(5) 0.2680(4) 0.2052(2) 0.0345(14) Uani 1 1 d . . . C35 C 0.2476(5) 0.2512(4) 0.3143(2) 0.0428(16) Uani 1 1 d . . . H46 H 0.3604 0.4515 0.1485 0.050 Uiso 1 1 d R . . C36 C 0.2649(5) 0.1596(4) 0.3378(2) 0.0341(14) Uani 1 1 d . . . C37 C 0.1059(6) 0.1380(6) 0.3110(3) 0.061(2) Uani 1 1 d . . . H48 H 0.5608 0.5115 0.2356 0.050 Uiso 1 1 d R . . C38 C 0.2474(6) 0.0318(5) 0.3598(3) 0.0439(16) Uani 1 1 d . . . C39 C 0.3341(5) 0.0320(4) 0.3777(2) 0.0374(14) Uani 1 1 d . . . H51A H 0.1633 0.5100 0.4141 0.050 Uiso 1 1 d R . . H51B H 0.1499 0.5505 0.3518 0.050 Uiso 1 1 d R . . H51C H 0.2266 0.5719 0.3868 0.050 Uiso 1 1 d R . . C40 C 0.1757(7) 0.3475(5) 0.0367(3) 0.063(2) Uani 1 1 d . . . C41 C 0.2172(12) 0.4157(9) 0.0126(4) 0.137(6) Uani 1 1 d . . . C42 C 0.0502(10) 0.3982(8) 0.0491(4) 0.111(4) Uani 1 1 d . . . C43 C 0.1893(12) 0.2737(7) -0.0031(4) 0.115(4) Uani 1 1 d . . . C44 C 0.2040(5) 0.4333(4) 0.2424(2) 0.0388(15) Uani 1 1 d . . . C45 C 0.3042(5) 0.4536(4) 0.2405(2) 0.0367(14) Uani 1 1 d . . . H59A H 0.4335 0.4751 0.3810 0.050 Uiso 1 1 d R . . H59B H 0.4359 0.5686 0.3592 0.050 Uiso 1 1 d R . . C46 C 0.3676(5) 0.4644(5) 0.1863(2) 0.0463(17) Uani 1 1 d . . . C47 C 0.4562(5) 0.4877(4) 0.1835(2) 0.0435(16) Uani 1 1 d . . . H61 H 0.6057 0.5886 0.3156 0.050 Uiso 1 1 d R . . C48 C 0.4859(5) 0.4979(4) 0.2366(2) 0.0420(15) Uani 1 1 d . . . C49 C 0.4235(5) 0.4884(4) 0.2929(2) 0.0339(14) Uani 1 1 d . . . H63 H 0.8773 0.3995 0.3442 0.050 Uiso 1 1 d R . . C50 C 0.3347(5) 0.4662(4) 0.2941(2) 0.0318(13) Uani 1 1 d . . . C51 C 0.1878(6) 0.5256(5) 0.3775(3) 0.0513(17) Uani 1 1 d . . . H66A H 0.5766 0.3369 0.4632 0.050 Uiso 1 1 d R . . H66B H 0.6047 0.2377 0.4391 0.050 Uiso 1 1 d R . . C52 C 0.5238(6) 0.4980(6) 0.1227(3) 0.061(2) Uani 1 1 d . . . H68A H 0.4517 0.4599 0.5022 0.050 Uiso 1 1 d R . . H68B H 0.3527 0.4696 0.5544 0.050 Uiso 1 1 d R . . H68C H 0.3359 0.5198 0.4953 0.050 Uiso 1 1 d R . . C53 C 0.6320(10) 0.5086(9) 0.1272(5) 0.071(3) Uiso 0.70 1 d P . . H69 H 0.1971 0.4114 0.5078 0.050 Uiso 1 1 d R . . C54 C 0.637(2) 0.4466(19) 0.1149(11) 0.066(7) Uiso 0.30 1 d P . . H70 H 0.2424 0.2720 0.4607 0.050 Uiso 1 1 d R . . C55 C 0.5660(11) 0.4022(9) 0.0825(6) 0.082(4) Uiso 0.70 1 d P . . C56 C 0.459(2) 0.5069(18) 0.0698(11) 0.084(9) Uiso 0.30 1 d P . . H72A H 0.8498 0.5031 0.2091 0.050 Uiso 1 1 d R . . H72B H 0.9330 0.4557 0.2486 0.050 Uiso 1 1 d R . . H72C H 0.9310 0.5470 0.2206 0.050 Uiso 1 1 d R . . C57 C 0.4607(10) 0.5675(8) 0.0896(5) 0.072(3) Uiso 0.70 1 d P . . H73A H 0.7096 0.6414 0.2503 0.050 Uiso 1 1 d R . . H73B H 0.7953 0.6807 0.2611 0.050 Uiso 1 1 d R . . H73C H 0.7015 0.6812 0.3142 0.050 Uiso 1 1 d R . . C58 C 0.4941(19) 0.6144(16) 0.1296(10) 0.068(7) Uiso 0.30 1 d P . . H74A H 0.9253 0.5124 0.3532 0.050 Uiso 1 1 d R . . H74B H 0.8315 0.6032 0.3775 0.050 Uiso 1 1 d R . . H74C H 0.9253 0.6027 0.3244 0.050 Uiso 1 1 d R . . C59 C 0.4558(5) 0.5039(4) 0.3502(2) 0.0353(14) Uani 1 1 d . . . H75A H 0.7657 0.2480 0.4133 0.050 Uiso 1 1 d R . . H75B H 0.8744 0.2630 0.3899 0.050 Uiso 1 1 d R . . C60 C 0.5733(5) 0.4728(4) 0.3477(2) 0.0318(13) Uani 1 1 d . . . C61 C 0.6321(5) 0.5288(4) 0.3270(2) 0.0377(14) Uani 1 1 d . . . H77 H 0.8608 0.2759 0.2602 0.050 Uiso 1 1 d R . . C62 C 0.7422(5) 0.4998(4) 0.3226(2) 0.0408(15) Uani 1 1 d . . . C63 C 0.7938(5) 0.4165(4) 0.3436(2) 0.0371(14) Uani 1 1 d . . . H79 H 0.9214 0.0194 0.2020 0.050 Uiso 1 1 d R . . C64 C 0.7416(5) 0.3585(4) 0.3635(2) 0.0355(14) Uani 1 1 d . . . C65 C 0.6299(5) 0.3880(4) 0.3635(2) 0.0318(13) Uani 1 1 d . . . H82A H 0.8604 0.0490 0.4729 0.050 Uiso 1 1 d R . . H82B H 0.9131 0.1123 0.4363 0.050 Uiso 1 1 d R . . H82C H 0.9483 0.0112 0.4140 0.050 Uiso 1 1 d R . . C66 C 0.5569(5) 0.3000(4) 0.4364(2) 0.0359(14) Uani 1 1 d . . . C67 C 0.4404(5) 0.3122(4) 0.4536(2) 0.0365(16) Uani 1 1 d . . . H84A H 0.9478 0.0543 0.1160 0.050 Uiso 1 1 d R . . H84B H 0.9256 0.1333 0.0725 0.050 Uiso 1 1 d R . . H84C H 0.8314 0.1253 0.1222 0.050 Uiso 1 1 d R . . C68 C 0.3684(6) 0.4635(5) 0.5112(3) 0.0486(18) Uani 1 1 d . . . H85A H 1.0844 0.1006 0.1513 0.050 Uiso 1 1 d R . . H85B H 1.0546 0.2025 0.1700 0.050 Uiso 1 1 d R . . H85C H 1.0667 0.1728 0.1029 0.050 Uiso 1 1 d R . . C69 C 0.2646(5) 0.3711(5) 0.4893(2) 0.0406(16) Uani 1 1 d . . . H86A H 0.7870 0.2722 0.1538 0.050 Uiso 1 1 d R . . H86B H 0.8814 0.2803 0.1044 0.050 Uiso 1 1 d R . . H86C H 0.8694 0.3100 0.1714 0.050 Uiso 1 1 d R . . C70 C 0.2891(5) 0.2909(4) 0.4611(2) 0.0367(15) Uani 1 1 d . . . H87A H 0.9482 -0.0830 0.3211 0.050 Uiso 1 1 d R . . H87B H 0.8230 -0.0496 0.3421 0.050 Uiso 1 1 d R . . C71 C 0.8078(5) 0.5575(4) 0.2955(3) 0.0465(16) Uani 1 1 d . . . H88A H 0.6649 0.1431 0.2496 0.050 Uiso 1 1 d R . . H88B H 0.5597 0.1315 0.2399 0.050 Uiso 1 1 d R . . C72 C 0.8896(8) 0.5048(7) 0.2384(4) 0.086(3) Uani 1 1 d . . . H89A H 0.6129 0.2120 0.1725 0.050 Uiso 1 1 d R . . H89B H 0.6067 0.2814 0.2223 0.050 Uiso 1 1 d R . . H89C H 0.5015 0.2699 0.2126 0.050 Uiso 1 1 d R . . C73 C 0.7395(7) 0.6471(6) 0.2787(4) 0.073(2) Uani 1 1 d . . . H90A H 0.1998 0.7527 0.4132 0.15(5) Uiso 1 1 d R . . H90B H 0.0902 0.7624 0.3967 0.18(7) Uiso 1 1 d R . . H90C H 0.1045 0.8469 0.4212 0.07(3) Uiso 1 1 d R . . C74 C 0.8736(7) 0.5697(6) 0.3398(4) 0.068(2) Uani 1 1 d . . . C75 C 0.8036(5) 0.2655(4) 0.3792(2) 0.0370(14) Uani 1 1 d . . . H92A H 0.2713 0.7492 0.2552 0.11(3) Uiso 1 1 d R . . H92B H 0.2359 0.6834 0.2987 0.12(4) Uiso 1 1 d R . . H92C H 0.3290 0.7131 0.3085 0.17(6) Uiso 1 1 d R . . C76 C 0.8342(4) 0.1956(4) 0.3283(2) 0.0313(13) Uani 1 1 d . . . C77 C 0.8616(5) 0.2152(4) 0.2684(2) 0.0365(14) Uani 1 1 d . . . C78 C 0.8934(5) 0.1518(4) 0.2218(2) 0.0356(14) Uani 1 1 d . . . C79 C 0.8991(5) 0.0651(4) 0.2351(2) 0.0379(14) Uani 1 1 d . . . C80 C 0.8724(5) 0.0415(4) 0.2940(2) 0.0360(14) Uani 1 1 d . . . C81 C 0.8399(5) 0.1083(4) 0.3403(2) 0.0327(13) Uani 1 1 d . . . C82 C 0.8889(7) 0.0619(5) 0.4333(3) 0.058(2) Uani 1 1 d . . . C83 C 0.9263(5) 0.1741(4) 0.1562(2) 0.0439(16) Uani 1 1 d . . . C84 C 0.9097(12) 0.1136(9) 0.1121(4) 0.121(5) Uani 1 1 d . . . C85 C 1.0385(9) 0.1613(11) 0.1428(4) 0.140(6) Uani 1 1 d . . . C86 C 0.8552(11) 0.2660(8) 0.1442(4) 0.127(5) Uani 1 1 d . . . C87 C 0.8819(6) -0.0522(4) 0.3087(2) 0.0453(16) Uani 1 1 d . . . C88 C 0.5839(7) 0.1721(6) 0.2557(3) 0.073(2) Uani 1 1 d . . . C89 C 0.5729(7) 0.2374(8) 0.2127(4) 0.094(3) Uani 1 1 d . . . C90 C 0.1405(14) 0.7910(11) 0.3967(7) 0.131(5) Uani 1 1 d . . . C91 C 0.1809(9) 0.8104(7) 0.3351(6) 0.088(3) Uani 1 1 d . . . C92 C 0.2614(11) 0.7314(8) 0.2957(6) 0.108(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0442(5) 0.0405(5) 0.0230(3) 0.0027(3) -0.0066(3) -0.0224(4) Cl1 0.0707(12) 0.0514(11) 0.0376(8) 0.0055(7) -0.0169(8) -0.0257(9) Cl2 0.0628(14) 0.143(2) 0.0528(11) -0.0242(12) -0.0010(9) -0.0450(15) O1 0.050(3) 0.035(2) 0.0242(17) 0.0003(16) -0.0030(17) -0.016(2) O2 0.048(3) 0.047(3) 0.0224(17) 0.0069(17) -0.0056(17) -0.018(2) O3 0.041(2) 0.064(3) 0.0253(17) 0.0147(18) -0.0107(17) -0.024(2) O4 0.051(3) 0.038(2) 0.0225(16) 0.0004(16) -0.0039(17) -0.021(2) O5 0.051(3) 0.045(2) 0.0251(17) 0.0021(17) -0.0070(17) -0.033(2) O6 0.060(3) 0.049(3) 0.0274(18) 0.0030(18) -0.0104(18) -0.031(2) O7 0.101(4) 0.146(6) 0.033(2) 0.019(3) -0.008(3) -0.083(4) O8 0.071(4) 0.057(4) 0.140(6) -0.009(4) 0.006(4) -0.010(3) O9 0.165(7) 0.045(3) 0.062(3) 0.010(3) -0.024(4) -0.039(4) O10 0.086(5) 0.167(8) 0.091(4) -0.032(5) -0.015(4) -0.073(5) O11 0.138(6) 0.126(5) 0.045(3) 0.025(3) -0.044(3) -0.051(5) O12 0.077(7) 0.33(2) 0.042(5) -0.023(8) 0.019(5) -0.057(11) O13 0.20(4) 0.36(6) 0.29(5) 0.27(5) -0.14(4) -0.22(5) O14 0.243(16) 0.158(11) 0.227(14) -0.015(10) 0.008(11) -0.053(11) O15 0.088(5) 0.209(9) 0.065(4) -0.029(4) -0.022(4) -0.050(5) O16 0.057(4) 0.224(9) 0.075(4) -0.049(5) 0.001(3) -0.045(5) O17 0.088(5) 0.065(4) 0.178(7) 0.033(4) -0.064(5) -0.042(4) N1 0.046(3) 0.049(3) 0.0147(18) -0.004(2) -0.0023(19) -0.023(3) N2 0.047(3) 0.043(3) 0.027(2) 0.004(2) -0.005(2) -0.020(3) N3 0.049(3) 0.035(3) 0.024(2) 0.004(2) -0.011(2) -0.021(2) N4 0.040(3) 0.063(4) 0.031(2) 0.003(2) -0.006(2) -0.031(3) N5 0.047(3) 0.038(3) 0.030(2) 0.006(2) -0.010(2) -0.022(3) N6 0.059(4) 0.038(3) 0.022(2) 0.001(2) -0.011(2) -0.021(3) C1 0.047(4) 0.034(3) 0.024(2) 0.000(2) -0.007(2) -0.022(3) C2 0.052(4) 0.049(4) 0.022(2) 0.004(2) -0.011(2) -0.024(3) C3 0.058(4) 0.063(4) 0.021(2) 0.009(3) -0.013(3) -0.034(4) C4 0.065(5) 0.055(4) 0.040(3) 0.014(3) -0.010(3) -0.014(4) C5 0.047(4) 0.042(4) 0.025(2) -0.003(2) -0.001(2) -0.017(3) C6 0.048(4) 0.028(3) 0.023(2) 0.003(2) -0.006(2) -0.016(3) C7 0.058(4) 0.036(3) 0.029(3) 0.009(2) -0.017(3) -0.022(3) C8 0.047(4) 0.049(4) 0.042(3) 0.012(3) -0.018(3) -0.025(3) C9 0.044(4) 0.039(4) 0.030(3) 0.001(3) -0.004(3) -0.013(3) C10 0.056(4) 0.029(3) 0.028(3) -0.005(2) -0.010(3) -0.016(3) C11 0.047(4) 0.034(3) 0.024(2) 0.002(2) -0.007(2) -0.015(3) C12 0.046(4) 0.072(5) 0.058(4) -0.008(4) 0.000(3) -0.012(4) C13 0.070(8) 0.38(3) 0.075(7) -0.070(11) 0.018(6) -0.016(11) C14 0.111(10) 0.038(6) 0.42(3) -0.006(10) 0.158(14) 0.007(6) C15 0.064(6) 0.120(9) 0.098(7) -0.011(6) 0.025(5) -0.019(6) C16 0.051(4) 0.038(4) 0.030(3) 0.002(2) -0.008(3) -0.019(3) C17 0.053(4) 0.036(3) 0.023(2) -0.005(2) -0.009(2) -0.019(3) C18 0.046(4) 0.047(4) 0.026(2) -0.002(3) -0.003(2) -0.017(3) C19 0.055(4) 0.055(4) 0.025(2) 0.006(3) -0.011(3) -0.029(3) C20 0.049(4) 0.039(4) 0.029(3) 0.006(2) -0.007(3) -0.021(3) C21 0.043(3) 0.036(3) 0.023(2) 0.001(2) -0.007(2) -0.016(3) C22 0.045(4) 0.040(3) 0.020(2) 0.004(2) -0.004(2) -0.018(3) C23 0.066(5) 0.050(4) 0.049(3) 0.003(3) -0.010(3) -0.038(4) C24 0.058(4) 0.052(4) 0.029(3) 0.003(3) -0.002(3) -0.027(3) C25 0.069(5) 0.082(6) 0.055(4) 0.008(4) 0.007(4) -0.037(5) C26 0.070(5) 0.072(5) 0.054(4) 0.004(4) 0.013(4) -0.033(4) C27 0.116(7) 0.125(8) 0.027(3) 0.013(4) -0.010(4) -0.074(7) C28 0.047(4) 0.037(4) 0.037(3) 0.007(3) -0.007(3) -0.014(3) C29 0.039(3) 0.035(3) 0.032(3) 0.009(3) -0.007(2) -0.016(3) C30 0.048(4) 0.044(4) 0.026(2) 0.002(2) -0.007(2) -0.024(3) C31 0.051(4) 0.050(4) 0.027(3) 0.010(3) -0.012(3) -0.022(3) C32 0.046(4) 0.039(4) 0.032(3) 0.005(3) -0.013(3) -0.019(3) C33 0.039(3) 0.037(3) 0.029(3) 0.002(2) -0.008(2) -0.018(3) C34 0.035(3) 0.047(4) 0.024(2) 0.004(3) -0.008(2) -0.018(3) C35 0.048(4) 0.051(4) 0.023(2) 0.009(3) -0.005(2) -0.014(3) C36 0.037(3) 0.040(3) 0.020(2) 0.000(2) -0.002(2) -0.011(3) C37 0.048(4) 0.101(6) 0.046(3) 0.011(4) -0.018(3) -0.037(4) C38 0.058(4) 0.049(4) 0.035(3) 0.003(3) -0.005(3) -0.035(4) C39 0.051(4) 0.037(4) 0.028(3) -0.003(2) -0.005(3) -0.023(3) C40 0.099(6) 0.069(5) 0.038(3) 0.021(3) -0.039(4) -0.039(5) C41 0.257(16) 0.208(13) 0.050(5) 0.075(7) -0.073(7) -0.188(13) C42 0.132(10) 0.136(10) 0.078(6) 0.050(6) -0.060(7) -0.049(8) C43 0.223(14) 0.087(7) 0.050(4) 0.021(5) -0.075(7) -0.054(8) C44 0.051(4) 0.036(3) 0.029(3) 0.004(2) -0.007(3) -0.016(3) C45 0.047(4) 0.038(3) 0.030(3) 0.003(2) -0.007(2) -0.022(3) C46 0.054(4) 0.063(4) 0.028(3) 0.008(3) -0.015(3) -0.025(4) C47 0.058(4) 0.055(4) 0.030(3) 0.009(3) -0.011(3) -0.034(3) C48 0.054(4) 0.052(4) 0.025(2) 0.005(3) -0.008(3) -0.026(3) C49 0.044(3) 0.037(3) 0.023(2) 0.005(2) -0.010(2) -0.017(3) C50 0.038(3) 0.035(3) 0.025(2) 0.002(2) -0.004(2) -0.018(3) C51 0.052(4) 0.057(4) 0.038(3) -0.002(3) -0.002(3) -0.016(4) C52 0.069(5) 0.100(6) 0.027(3) 0.020(3) -0.012(3) -0.045(5) C59 0.045(4) 0.036(3) 0.027(2) 0.002(2) -0.011(2) -0.015(3) C60 0.042(3) 0.035(3) 0.022(2) -0.002(2) -0.010(2) -0.016(3) C61 0.049(4) 0.037(3) 0.031(3) 0.000(2) -0.009(3) -0.020(3) C62 0.050(4) 0.041(4) 0.033(3) -0.003(3) -0.001(3) -0.023(3) C63 0.042(3) 0.037(4) 0.039(3) -0.006(3) -0.010(3) -0.021(3) C64 0.043(4) 0.035(3) 0.031(3) -0.002(2) -0.006(2) -0.017(3) C65 0.048(4) 0.042(3) 0.019(2) -0.002(2) -0.008(2) -0.032(3) C66 0.049(4) 0.038(3) 0.028(2) 0.002(2) -0.008(2) -0.025(3) C67 0.052(4) 0.044(4) 0.019(2) 0.008(2) -0.008(2) -0.024(3) C68 0.079(5) 0.046(4) 0.034(3) -0.005(3) -0.013(3) -0.037(4) C69 0.049(4) 0.050(4) 0.027(3) -0.002(3) -0.006(3) -0.024(3) C70 0.044(4) 0.051(4) 0.026(2) 0.006(3) -0.006(2) -0.031(3) C71 0.053(4) 0.039(4) 0.051(3) -0.002(3) 0.003(3) -0.030(3) C72 0.084(6) 0.103(7) 0.065(5) -0.001(5) 0.025(5) -0.048(6) C73 0.080(6) 0.083(6) 0.077(5) 0.029(5) -0.020(4) -0.056(5) C74 0.079(6) 0.069(6) 0.079(5) 0.012(4) -0.024(4) -0.050(5) C75 0.042(4) 0.037(3) 0.036(3) 0.001(3) -0.011(3) -0.018(3) C76 0.031(3) 0.035(3) 0.028(2) 0.000(2) -0.005(2) -0.013(3) C77 0.042(4) 0.036(3) 0.038(3) 0.002(3) -0.009(3) -0.022(3) C78 0.039(3) 0.041(4) 0.029(3) 0.005(3) -0.006(2) -0.019(3) C79 0.046(4) 0.040(4) 0.027(3) -0.003(2) -0.005(2) -0.016(3) C80 0.048(4) 0.045(4) 0.026(2) 0.001(3) -0.010(2) -0.029(3) C81 0.040(3) 0.038(3) 0.028(3) 0.003(2) -0.006(2) -0.024(3) C82 0.083(5) 0.070(5) 0.037(3) 0.016(3) -0.026(3) -0.041(4) C83 0.055(4) 0.048(4) 0.031(3) 0.009(3) -0.004(3) -0.026(3) C84 0.215(14) 0.177(11) 0.040(4) 0.045(6) -0.049(6) -0.143(11) C85 0.081(7) 0.301(18) 0.050(5) 0.067(8) -0.009(5) -0.092(9) C86 0.153(11) 0.109(8) 0.068(6) 0.049(6) 0.007(6) -0.010(7) C87 0.070(5) 0.040(4) 0.033(3) 0.008(3) -0.016(3) -0.027(3) C88 0.072(5) 0.107(7) 0.043(4) 0.029(4) -0.008(4) -0.042(5) C89 0.064(5) 0.163(10) 0.052(4) 0.034(5) -0.010(4) -0.043(6) C90 0.150(12) 0.120(11) 0.147(12) -0.007(10) -0.052(11) -0.065(11) C91 0.096(8) 0.054(6) 0.142(9) 0.020(6) -0.067(7) -0.038(6) C92 0.139(11) 0.070(7) 0.131(10) 0.017(7) -0.068(9) -0.035(8) _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 N3 1.977(5) . ? Zn1 N1 1.978(5) . ? Zn1 N5 1.989(5) . ? Zn1 O7 1.984(5) . ? Cl1 O10 1.411(6) . ? Cl1 O9 1.410(5) . ? Cl1 O8 1.410(6) . ? Cl1 O11 1.415(5) . ? Cl2 O12 1.260(10) . ? Cl2 O14 1.369(13) . ? Cl2 O15 1.359(6) . ? Cl2 O16 1.404(7) . ? Cl2 O13 1.53(3) . ? O1 C6 1.368(7) . ? O1 C5 1.460(6) . ? O2 C22 1.392(6) . ? O2 C23 1.417(8) . ? O3 C34 1.404(6) . ? O3 C35 1.439(6) . ? O4 C50 1.384(6) . ? O4 C51 1.436(8) . ? O5 C65 1.403(6) . ? O5 C66 1.452(6) . ? O6 C81 1.386(6) . ? O6 C82 1.441(8) . ? O7 C88 1.341(9) . ? O7 H7 0.9889 . ? O12 O13 1.40(6) . ? O17 C91 1.198(10) . ? N1 C1 1.329(7) . ? N1 C2 1.397(6) . ? N2 C1 1.345(7) . ? N2 C3 1.368(8) . ? N2 C4 1.492(9) . ? N3 C36 1.333(7) . ? N3 C39 1.411(7) . ? N4 C36 1.341(8) . ? N4 C38 1.350(8) . ? N4 C37 1.466(8) . ? N5 C67 1.339(8) . ? N5 C70 1.383(8) . ? N6 C67 1.350(8) . ? N6 C69 1.371(8) . ? N6 C68 1.470(9) . ? C1 C5 1.498(7) . ? C2 C3 1.330(9) . ? C2 H2 0.9847 . ? C3 H3 0.9448 . ? C4 H4A 0.9849 . ? C4 H4B 0.9971 . ? C4 H4C 0.8916 . ? C5 H5A 0.9743 . ? C5 H5B 0.9732 . ? C6 C7 1.383(8) . ? C6 C11 1.424(8) . ? C7 C8 1.398(9) . ? C7 C87 1.510(8) . ? C8 C9 1.378(9) . ? C8 H8 0.9373 . ? C9 C10 1.406(9) . ? C9 C12 1.521(9) . ? C10 C11 1.392(8) . ? C10 H10 1.0023 . ? C11 C16 1.495(9) . ? C12 C14 1.430(13) . ? C12 C15 1.515(14) . ? C12 C13 1.528(15) . ? C13 H13A 0.9897 . ? C13 H13B 0.8901 . ? C13 H13C 1.0970 . ? C14 H14A 1.0758 . ? C14 H14B 0.9900 . ? C14 H14C 0.8909 . ? C15 H15A 0.9448 . ? C15 H15B 0.9235 . ? C15 H15C 0.9573 . ? C16 C17 1.507(8) . ? C16 H16A 1.0129 . ? C16 H16B 0.9971 . ? C17 C18 1.401(8) . ? C17 C22 1.398(8) . ? C18 C19 1.394(8) . ? C18 H18 0.9422 . ? C19 C20 1.384(9) . ? C19 C24 1.547(7) . ? C20 C21 1.388(7) . ? C20 H20 0.9436 . ? C21 C22 1.392(7) . ? C21 C28 1.495(8) . ? C23 H23A 0.9175 . ? C23 H23B 0.9534 . ? C23 H23C 1.0243 . ? C24 C25 1.507(11) . ? C24 C26 1.513(10) . ? C24 C27 1.546(10) . ? C25 H25A 0.9933 . ? C25 H25B 0.9152 . ? C25 H25C 1.0174 . ? C26 H26A 0.9675 . ? C26 H26B 0.9658 . ? C26 H26C 0.9711 . ? C27 H27A 0.9791 . ? C27 H27B 0.9598 . ? C27 H27C 0.9612 . ? C28 C29 1.513(8) . ? C28 H28A 0.9647 . ? C28 H28B 0.9801 . ? C29 C34 1.361(8) . ? C29 C30 1.405(7) . ? C30 C31 1.402(8) . ? C30 H30 0.9408 . ? C31 C32 1.387(9) . ? C31 C40 1.536(7) . ? C32 C33 1.397(7) . ? C32 H32 0.9655 . ? C33 C34 1.400(8) . ? C33 C44 1.512(9) . ? C35 C36 1.500(8) . ? C35 H35A 0.8952 . ? C35 H35B 1.0119 . ? C37 H37A 0.9669 . ? C37 H37B 0.9428 . ? C37 H37C 0.9539 . ? C38 C39 1.329(9) . ? C38 H38 0.9543 . ? C39 H39 0.9521 . ? C40 C43 1.439(12) . ? C40 C41 1.455(12) . ? C40 C42 1.565(14) . ? C41 H41A 1.0357 . ? C41 H41B 0.9048 . ? C41 H41C 1.0773 . ? C42 H42A 1.0238 . ? C42 H42B 0.9007 . ? C42 H42C 0.9222 . ? C43 H43A 1.0416 . ? C43 H43B 0.8952 . ? C43 H43C 0.9539 . ? C44 C45 1.509(9) . ? C44 H44A 0.9431 . ? C44 H44B 0.9207 . ? C45 C46 1.402(8) . ? C45 C50 1.410(8) . ? C46 C47 1.380(9) . ? C46 H46 0.9233 . ? C47 C48 1.384(8) . ? C47 C52 1.542(8) . ? C48 C49 1.426(7) . ? C48 H48 1.1172 . ? C49 C50 1.378(8) . ? C49 C59 1.515(7) . ? C51 H51A 0.8988 . ? C51 H51B 0.8544 . ? C51 H51C 1.1039 . ? C52 C54 1.43(3) . ? C52 C57 1.438(12) . ? C52 C53 1.570(14) . ? C52 C56 1.61(3) . ? C52 C55 1.648(16) . ? C52 C58 1.76(2) . ? C53 C54 1.01(3) . ? C53 C58 2.00(3) . ? C54 C55 1.68(3) . ? C55 C56 1.83(3) . ? C56 C57 1.09(3) . ? C57 C58 1.44(3) . ? C59 C60 1.481(8) . ? C59 H59A 0.8933 . ? C59 H59B 0.9834 . ? C60 C65 1.373(8) . ? C60 C61 1.423(8) . ? C61 C62 1.380(9) . ? C61 H61 0.9400 . ? C62 C63 1.384(8) . ? C62 C71 1.548(8) . ? C63 C64 1.382(8) . ? C63 H63 1.0720 . ? C64 C65 1.418(8) . ? C64 C75 1.492(8) . ? C66 C67 1.494(9) . ? C66 H66A 0.9975 . ? C66 H66B 0.9776 . ? C68 H68A 1.0925 . ? C68 H68B 0.9632 . ? C68 H68C 0.9452 . ? C69 C70 1.345(9) . ? C69 H69 0.9243 . ? C70 H70 0.8019 . ? C71 C73 1.483(11) . ? C71 C74 1.542(11) . ? C71 C72 1.552(11) . ? C72 H72A 0.9490 . ? C72 H72B 0.8519 . ? C72 H72C 1.0563 . ? C73 H73A 0.8561 . ? C73 H73B 1.0950 . ? C73 H73C 0.9272 . ? C74 H74A 1.0139 . ? C74 H74B 0.9725 . ? C74 H74C 1.0319 . ? C75 C76 1.512(8) . ? C75 H75A 0.9406 . ? C75 H75B 1.0300 . ? C76 C81 1.393(8) . ? C76 C77 1.400(7) . ? C77 C78 1.371(9) . ? C77 H77 0.9826 . ? C78 C79 1.392(8) . ? C78 C83 1.544(7) . ? C79 C80 1.400(7) . ? C79 H79 0.9812 . ? C80 C81 1.401(8) . ? C80 C87 1.493(8) . ? C82 H82A 0.9580 . ? C82 H82B 0.9870 . ? C82 H82C 0.9425 . ? C83 C85 1.433(11) . ? C83 C86 1.487(12) . ? C83 C84 1.517(12) . ? C84 H84A 0.9105 . ? C84 H84B 0.9581 . ? C84 H84C 0.9905 . ? C85 H85A 0.9810 . ? C85 H85B 1.0246 . ? C85 H85C 0.9544 . ? C86 H86A 0.8782 . ? C86 H86B 0.9585 . ? C86 H86C 1.0448 . ? C87 H87A 0.9534 . ? C87 H87B 0.9751 . ? C88 C89 1.404(11) . ? C88 H88A 1.0069 . ? C88 H88B 0.9392 . ? C89 H89A 0.9759 . ? C89 H89B 1.0228 . ? C89 H89C 0.9185 . ? C90 C91 1.469(18) . ? C90 H90A 0.9579 . ? C90 H90B 0.9575 . ? C90 H90C 0.9679 . ? C91 C92 1.494(16) . ? C92 H92A 0.9574 . ? C92 H92B 0.9492 . ? C92 H92C 0.9634 . ? 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 N3 Zn1 N1 109.14(19) . . ? N3 Zn1 N5 108.0(2) . . ? N1 Zn1 N5 117.88(18) . . ? N3 Zn1 O7 111.98(19) . . ? N1 Zn1 O7 110.4(2) . . ? N5 Zn1 O7 99.2(2) . . ? O10 Cl1 O9 111.1(5) . . ? O10 Cl1 O8 107.1(4) . . ? O9 Cl1 O8 109.0(4) . . ? O10 Cl1 O11 108.9(4) . . ? O9 Cl1 O11 108.9(4) . . ? O8 Cl1 O11 111.7(4) . . ? O12 Cl2 O14 90.8(11) . . ? O12 Cl2 O15 126.1(8) . . ? O14 Cl2 O15 96.7(8) . . ? O12 Cl2 O16 117.7(7) . . ? O14 Cl2 O16 105.4(8) . . ? O15 Cl2 O16 111.4(4) . . ? O12 Cl2 O13 59(2) . . ? O14 Cl2 O13 147(2) . . ? O15 Cl2 O13 92.4(18) . . ? O16 Cl2 O13 100.1(17) . . ? C6 O1 C5 118.4(4) . . ? C22 O2 C23 115.3(4) . . ? C34 O3 C35 120.1(4) . . ? C50 O4 C51 114.7(4) . . ? C65 O5 C66 117.9(4) . . ? C81 O6 C82 114.2(5) . . ? C88 O7 Zn1 140.6(6) . . ? C88 O7 H7 117.8 . . ? Zn1 O7 H7 101.6 . . ? Cl2 O12 O13 70.3(13) . . ? O12 O13 Cl2 50.6(15) . . ? C1 N1 C2 106.0(5) . . ? C1 N1 Zn1 130.6(3) . . ? C2 N1 Zn1 123.2(4) . . ? C1 N2 C3 107.6(5) . . ? C1 N2 C4 126.5(5) . . ? C3 N2 C4 125.9(5) . . ? C36 N3 C39 104.8(5) . . ? C36 N3 Zn1 132.7(4) . . ? C39 N3 Zn1 122.5(4) . . ? C36 N4 C38 108.4(5) . . ? C36 N4 C37 126.9(6) . . ? C38 N4 C37 124.6(6) . . ? C67 N5 C70 106.9(5) . . ? C67 N5 Zn1 131.2(4) . . ? C70 N5 Zn1 121.1(4) . . ? C67 N6 C69 108.1(6) . . ? C67 N6 C68 127.6(6) . . ? C69 N6 C68 124.3(6) . . ? N1 C1 N2 110.0(5) . . ? N1 C1 C5 125.8(5) . . ? N2 C1 C5 124.0(5) . . ? C3 C2 N1 108.6(5) . . ? C3 C2 H2 121.1 . . ? N1 C2 H2 130.3 . . ? C2 C3 N2 107.7(5) . . ? C2 C3 H3 120.8 . . ? N2 C3 H3 131.5 . . ? N2 C4 H4A 108.1 . . ? N2 C4 H4B 107.4 . . ? H4A C4 H4B 104.5 . . ? N2 C4 H4C 109.9 . . ? H4A C4 H4C 113.5 . . ? H4B C4 H4C 113.1 . . ? O1 C5 C1 109.9(5) . . ? O1 C5 H5A 110.5 . . ? C1 C5 H5A 109.8 . . ? O1 C5 H5B 110.6 . . ? C1 C5 H5B 110.1 . . ? H5A C5 H5B 105.8 . . ? O1 C6 C7 120.1(5) . . ? O1 C6 C11 119.3(5) . . ? C7 C6 C11 120.3(5) . . ? C6 C7 C8 119.3(5) . . ? C6 C7 C87 121.8(6) . . ? C8 C7 C87 118.9(6) . . ? C9 C8 C7 122.8(6) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 117.9 . . ? C8 C9 C10 116.9(5) . . ? C8 C9 C12 123.2(6) . . ? C10 C9 C12 119.9(6) . . ? C11 C10 C9 122.8(5) . . ? C11 C10 H10 116.5 . . ? C9 C10 H10 120.7 . . ? C10 C11 C6 117.9(5) . . ? C10 C11 C16 121.0(5) . . ? C6 C11 C16 121.1(5) . . ? C14 C12 C15 106.9(9) . . ? C14 C12 C9 108.5(7) . . ? C15 C12 C9 112.8(7) . . ? C14 C12 C13 115.5(13) . . ? C15 C12 C13 102.2(9) . . ? C9 C12 C13 110.9(7) . . ? C12 C13 H13A 115.4 . . ? C12 C13 H13B 117.7 . . ? H13A C13 H13B 112.4 . . ? C12 C13 H13C 106.8 . . ? H13A C13 H13C 98.7 . . ? H13B C13 H13C 102.9 . . ? C12 C14 H14A 110.9 . . ? C12 C14 H14B 110.8 . . ? H14A C14 H14B 98.9 . . ? C12 C14 H14C 117.1 . . ? H14A C14 H14C 104.9 . . ? H14B C14 H14C 112.6 . . ? C12 C15 H15A 108.0 . . ? C12 C15 H15B 106.2 . . ? H15A C15 H15B 113.1 . . ? C12 C15 H15C 105.4 . . ? H15A C15 H15C 110.7 . . ? H15B C15 H15C 112.9 . . ? C11 C16 C17 114.4(5) . . ? C11 C16 H16A 111.3 . . ? C17 C16 H16A 107.6 . . ? C11 C16 H16B 112.5 . . ? C17 C16 H16B 107.9 . . ? H16A C16 H16B 102.3 . . ? C18 C17 C22 118.4(5) . . ? C18 C17 C16 120.7(5) . . ? C22 C17 C16 120.9(5) . . ? C17 C18 C19 121.5(6) . . ? C17 C18 H18 117.9 . . ? C19 C18 H18 120.5 . . ? C20 C19 C18 118.1(5) . . ? C20 C19 C24 120.2(5) . . ? C18 C19 C24 121.7(6) . . ? C19 C20 C21 122.3(5) . . ? C19 C20 H20 116.7 . . ? C21 C20 H20 120.9 . . ? C20 C21 C22 118.6(5) . . ? C20 C21 C28 123.2(5) . . ? C22 C21 C28 118.1(5) . . ? O2 C22 C21 119.7(5) . . ? O2 C22 C17 119.1(5) . . ? C21 C22 C17 121.1(5) . . ? O2 C23 H23A 111.8 . . ? O2 C23 H23B 110.6 . . ? H23A C23 H23B 113.3 . . ? O2 C23 H23C 110.0 . . ? H23A C23 H23C 107.3 . . ? H23B C23 H23C 103.4 . . ? C25 C24 C26 107.8(6) . . ? C25 C24 C27 109.8(6) . . ? C26 C24 C27 108.8(6) . . ? C25 C24 C19 110.1(5) . . ? C26 C24 C19 113.5(5) . . ? C27 C24 C19 106.7(5) . . ? C24 C25 H25A 112.4 . . ? C24 C25 H25B 113.5 . . ? H25A C25 H25B 109.4 . . ? C24 C25 H25C 110.5 . . ? H25A C25 H25C 102.2 . . ? H25B C25 H25C 108.1 . . ? C24 C26 H26A 111.2 . . ? C24 C26 H26B 110.9 . . ? H26A C26 H26B 108.0 . . ? C24 C26 H26C 108.7 . . ? H26A C26 H26C 109.0 . . ? H26B C26 H26C 109.0 . . ? C24 C27 H27A 109.0 . . ? C24 C27 H27B 111.2 . . ? H27A C27 H27B 107.0 . . ? C24 C27 H27C 111.6 . . ? H27A C27 H27C 107.6 . . ? H27B C27 H27C 110.4 . . ? C21 C28 C29 115.2(5) . . ? C21 C28 H28A 105.7 . . ? C29 C28 H28A 111.8 . . ? C21 C28 H28B 105.2 . . ? C29 C28 H28B 110.9 . . ? H28A C28 H28B 107.6 . . ? C34 C29 C30 118.9(5) . . ? C34 C29 C28 122.0(5) . . ? C30 C29 C28 119.1(5) . . ? C29 C30 C31 120.8(5) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.7 . . ? C32 C31 C30 118.1(5) . . ? C32 C31 C40 120.6(6) . . ? C30 C31 C40 121.3(6) . . ? C31 C32 C33 122.0(5) . . ? C31 C32 H32 120.6 . . ? C33 C32 H32 116.9 . . ? C32 C33 C34 117.5(5) . . ? C32 C33 C44 119.5(5) . . ? C34 C33 C44 122.9(5) . . ? C29 C34 O3 118.1(5) . . ? C29 C34 C33 122.4(5) . . ? O3 C34 C33 119.3(5) . . ? O3 C35 C36 109.5(5) . . ? O3 C35 H35A 109.9 . . ? C36 C35 H35A 110.2 . . ? O3 C35 H35B 108.0 . . ? C36 C35 H35B 108.7 . . ? H35A C35 H35B 110.4 . . ? N3 C36 N4 110.3(5) . . ? N3 C36 C35 123.3(6) . . ? N4 C36 C35 126.4(5) . . ? N4 C37 H37A 107.0 . . ? N4 C37 H37B 108.2 . . ? H37A C37 H37B 111.2 . . ? N4 C37 H37C 108.9 . . ? H37A C37 H37C 110.1 . . ? H37B C37 H37C 111.3 . . ? C39 C38 N4 107.6(5) . . ? C39 C38 H38 117.6 . . ? N4 C38 H38 134.8 . . ? C38 C39 N3 108.9(5) . . ? C38 C39 H39 121.1 . . ? N3 C39 H39 130.0 . . ? C43 C40 C41 118.3(8) . . ? C43 C40 C31 114.2(6) . . ? C41 C40 C31 110.9(6) . . ? C43 C40 C42 100.7(8) . . ? C41 C40 C42 103.6(9) . . ? C31 C40 C42 107.4(6) . . ? C40 C41 H41A 114.0 . . ? C40 C41 H41B 120.1 . . ? H41A C41 H41B 107.8 . . ? C40 C41 H41C 113.6 . . ? H41A C41 H41C 95.1 . . ? H41B C41 H41C 102.9 . . ? C40 C42 H42A 103.3 . . ? C40 C42 H42B 108.2 . . ? H42A C42 H42B 110.4 . . ? C40 C42 H42C 107.3 . . ? H42A C42 H42C 107.5 . . ? H42B C42 H42C 119.0 . . ? C40 C43 H43A 107.4 . . ? C40 C43 H43B 113.0 . . ? H43A C43 H43B 106.5 . . ? C40 C43 H43C 109.3 . . ? H43A C43 H43C 103.6 . . ? H43B C43 H43C 116.3 . . ? C33 C44 C45 113.5(5) . . ? C33 C44 H44A 111.7 . . ? C45 C44 H44A 103.3 . . ? C33 C44 H44B 111.9 . . ? C45 C44 H44B 101.8 . . ? H44A C44 H44B 114.0 . . ? C46 C45 C50 117.5(5) . . ? C46 C45 C44 121.9(5) . . ? C50 C45 C44 120.6(5) . . ? C47 C46 C45 123.1(5) . . ? C47 C46 H46 111.4 . . ? C45 C46 H46 125.2 . . ? C46 C47 C48 118.4(5) . . ? C46 C47 C52 121.0(5) . . ? C48 C47 C52 120.5(6) . . ? C47 C48 C49 120.6(6) . . ? C47 C48 H48 120.1 . . ? C49 C48 H48 119.2 . . ? C50 C49 C48 119.4(5) . . ? C50 C49 C59 121.4(5) . . ? C48 C49 C59 119.2(5) . . ? C49 C50 O4 120.3(4) . . ? C49 C50 C45 121.0(5) . . ? O4 C50 C45 118.5(5) . . ? O4 C51 H51A 107.9 . . ? O4 C51 H51B 108.1 . . ? H51A C51 H51B 126.3 . . ? O4 C51 H51C 102.1 . . ? H51A C51 H51C 103.8 . . ? H51B C51 H51C 106.1 . . ? C54 C52 C57 133.3(11) . . ? C54 C52 C47 114.1(10) . . ? C57 C52 C47 111.9(7) . . ? C54 C52 C53 39.0(11) . . ? C57 C52 C53 112.2(8) . . ? C47 C52 C53 114.1(6) . . ? C54 C52 C56 122.9(15) . . ? C57 C52 C56 41.4(10) . . ? C47 C52 C56 110.9(11) . . ? C53 C52 C56 134.6(11) . . ? C54 C52 C55 65.7(13) . . ? C57 C52 C55 107.4(8) . . ? C47 C52 C55 107.6(7) . . ? C53 C52 C55 103.0(8) . . ? C56 C52 C55 68.5(11) . . ? C54 C52 C58 112.0(15) . . ? C57 C52 C58 52.2(9) . . ? C47 C52 C58 98.8(9) . . ? C53 C52 C58 73.7(10) . . ? C56 C52 C58 93.6(13) . . ? C55 C52 C58 152.0(9) . . ? C54 C53 C52 63.1(17) . . ? C54 C53 C58 119.5(19) . . ? C52 C53 C58 57.4(8) . . ? C53 C54 C52 77.9(19) . . ? C53 C54 C55 137(2) . . ? C52 C54 C55 63.4(12) . . ? C52 C55 C54 51.0(10) . . ? C52 C55 C56 54.8(10) . . ? C54 C55 C56 99.0(14) . . ? C57 C56 C52 60.7(14) . . ? C57 C56 C55 114(2) . . ? C52 C56 C55 56.7(9) . . ? C56 C57 C58 153.3(19) . . ? C56 C57 C52 77.9(15) . . ? C58 C57 C52 75.4(11) . . ? C57 C58 C52 52.4(9) . . ? C57 C58 C53 91.7(13) . . ? C52 C58 C53 48.8(7) . . ? C60 C59 C49 116.0(5) . . ? C60 C59 H59A 102.6 . . ? C49 C59 H59A 113.4 . . ? C60 C59 H59B 99.1 . . ? C49 C59 H59B 110.7 . . ? H59A C59 H59B 114.1 . . ? C65 C60 C61 117.7(5) . . ? C65 C60 C59 121.1(5) . . ? C61 C60 C59 121.2(5) . . ? C62 C61 C60 121.9(5) . . ? C62 C61 H61 109.7 . . ? C60 C61 H61 128.4 . . ? C61 C62 C63 117.9(5) . . ? C61 C62 C71 122.0(5) . . ? C63 C62 C71 120.0(6) . . ? C64 C63 C62 122.8(6) . . ? C64 C63 H63 121.3 . . ? C62 C63 H63 115.9 . . ? C63 C64 C65 117.6(5) . . ? C63 C64 C75 120.5(5) . . ? C65 C64 C75 121.6(5) . . ? C60 C65 O5 118.3(5) . . ? C60 C65 C64 121.7(5) . . ? O5 C65 C64 119.8(5) . . ? O5 C66 C67 107.6(4) . . ? O5 C66 H66A 109.0 . . ? C67 C66 H66A 112.5 . . ? O5 C66 H66B 110.2 . . ? C67 C66 H66B 112.1 . . ? H66A C66 H66B 105.5 . . ? N5 C67 N6 109.2(6) . . ? N5 C67 C66 124.7(6) . . ? N6 C67 C66 126.1(6) . . ? N6 C68 H68A 111.9 . . ? N6 C68 H68B 116.2 . . ? H68A C68 H68B 99.1 . . ? N6 C68 H68C 117.3 . . ? H68A C68 H68C 99.0 . . ? H68B C68 H68C 110.3 . . ? C70 C69 N6 107.1(6) . . ? C70 C69 H69 127.6 . . ? N6 C69 H69 125.3 . . ? C69 C70 N5 108.7(5) . . ? C69 C70 H70 119.8 . . ? N5 C70 H70 131.4 . . ? C73 C71 C62 113.1(6) . . ? C73 C71 C74 109.6(6) . . ? C62 C71 C74 110.1(5) . . ? C73 C71 C72 108.8(6) . . ? C62 C71 C72 107.7(6) . . ? C74 C71 C72 107.4(7) . . ? C71 C72 H72A 107.8 . . ? C71 C72 H72B 108.7 . . ? H72A C72 H72B 119.6 . . ? C71 C72 H72C 105.3 . . ? H72A C72 H72C 103.8 . . ? H72B C72 H72C 110.7 . . ? C71 C73 H73A 110.7 . . ? C71 C73 H73B 105.5 . . ? H73A C73 H73B 107.4 . . ? C71 C73 H73C 106.9 . . ? H73A C73 H73C 123.3 . . ? H73B C73 H73C 101.3 . . ? C71 C74 H74A 116.2 . . ? C71 C74 H74B 115.7 . . ? H74A C74 H74B 103.2 . . ? C71 C74 H74C 116.1 . . ? H74A C74 H74C 100.6 . . ? H74B C74 H74C 102.9 . . ? C64 C75 C76 113.0(4) . . ? C64 C75 H75A 112.0 . . ? C76 C75 H75A 108.7 . . ? C64 C75 H75B 109.9 . . ? C76 C75 H75B 107.1 . . ? H75A C75 H75B 105.8 . . ? C81 C76 C77 118.2(5) . . ? C81 C76 C75 120.4(4) . . ? C77 C76 C75 121.4(5) . . ? C78 C77 C76 122.3(5) . . ? C78 C77 H77 119.6 . . ? C76 C77 H77 118.0 . . ? C77 C78 C79 118.3(5) . . ? C77 C78 C83 121.5(5) . . ? C79 C78 C83 120.2(5) . . ? C80 C79 C78 122.0(5) . . ? C80 C79 H79 119.1 . . ? C78 C79 H79 118.8 . . ? C81 C80 C79 117.8(5) . . ? C81 C80 C87 119.9(5) . . ? C79 C80 C87 122.2(5) . . ? O6 C81 C76 119.8(5) . . ? O6 C81 C80 118.7(5) . . ? C76 C81 C80 121.3(5) . . ? O6 C82 H82A 109.9 . . ? O6 C82 H82B 108.8 . . ? H82A C82 H82B 108.5 . . ? O6 C82 H82C 109.8 . . ? H82A C82 H82C 110.7 . . ? H82B C82 H82C 109.0 . . ? C85 C83 C86 112.9(9) . . ? C85 C83 C84 107.8(9) . . ? C86 C83 C84 103.3(8) . . ? C85 C83 C78 109.7(5) . . ? C86 C83 C78 111.3(6) . . ? C84 C83 C78 111.7(5) . . ? C83 C84 H84A 111.8 . . ? C83 C84 H84B 108.4 . . ? H84A C84 H84B 114.0 . . ? C83 C84 H84C 105.4 . . ? H84A C84 H84C 109.4 . . ? H84B C84 H84C 107.4 . . ? C83 C85 H85A 112.0 . . ? C83 C85 H85B 111.6 . . ? H85A C85 H85B 103.4 . . ? C83 C85 H85C 115.8 . . ? H85A C85 H85C 108.1 . . ? H85B C85 H85C 104.9 . . ? C83 C86 H86A 110.7 . . ? C83 C86 H86B 109.6 . . ? H86A C86 H86B 117.3 . . ? C83 C86 H86C 105.3 . . ? H86A C86 H86C 110.0 . . ? H86B C86 H86C 102.9 . . ? C80 C87 C7 113.6(4) . . ? C80 C87 H87A 109.7 . . ? C7 C87 H87A 108.1 . . ? C80 C87 H87B 109.1 . . ? C7 C87 H87B 108.4 . . ? H87A C87 H87B 107.8 . . ? O7 C88 C89 123.9(9) . . ? O7 C88 H88A 110.1 . . ? C89 C88 H88A 101.0 . . ? O7 C88 H88B 110.6 . . ? C89 C88 H88B 102.3 . . ? H88A C88 H88B 107.7 . . ? C88 C89 H89A 112.9 . . ? C88 C89 H89B 109.6 . . ? H89A C89 H89B 103.9 . . ? C88 C89 H89C 111.5 . . ? H89A C89 H89C 110.6 . . ? H89B C89 H89C 108.0 . . ? C91 C90 H90A 109.7 . . ? C91 C90 H90B 110.0 . . ? H90A C90 H90B 109.8 . . ? C91 C90 H90C 109.4 . . ? H90A C90 H90C 109.0 . . ? H90B C90 H90C 108.9 . . ? O17 C91 C90 123.4(12) . . ? O17 C91 C92 120.7(11) . . ? C90 C91 C92 115.9(9) . . ? C91 C92 H92A 108.7 . . ? C91 C92 H92B 109.4 . . ? H92A C92 H92B 110.6 . . ? C91 C92 H92C 108.7 . . ? H92A C92 H92C 109.3 . . ? H92B C92 H92C 110.1 . . ? #======END data_shelxl_2 _database_code_CSD 161215 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [Zn(X6Et3Imet3)(HCONH2)]2+,2(ClO4-) _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C105 H133 Cl2 N9 O15 Zn' _chemical_formula_weight 1897.47 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.752(1) _cell_length_b 16.1345(8) _cell_length_c 27.385(1) _cell_angle_alpha 90. _cell_angle_beta 96.394(3) _cell_angle_gamma 90. _cell_volume 10429.4(8) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 12808 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 22.7 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4040 _exptl_absorpt_coefficient_mu 0.352 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KappaCCD (Nonius, 1998)' _diffrn_measurement_method 'Phi scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12808 _diffrn_reflns_av_R_equivalents 0.224 _diffrn_reflns_av_sigmaI/netI 0.0790 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 22.71 _reflns_number_total 12808 _reflns_number_gt 10072 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD (Nonius, 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _publ_section_references ; Nonius (1998). Kappa CCD Reference Manual. Nonius B.V., P.O. Box 811, 2600 Av, Delft, The Netherlands. Otwinowski, Z. and Minor, W. " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R.M. Sweet, Eds., Academic Press. Sheldrick, G.M. (1990). Acta Cryst. A46, 467-473. Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. Univ. of G\"ottingen, Germany. ; _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^)+(0.1116P)^2^+45.5085P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12808 _refine_ls_number_parameters 1316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1468 _refine_ls_R_factor_gt 0.1199 _refine_ls_wR_factor_ref 0.3002 _refine_ls_wR_factor_gt 0.2788 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.143 _refine_ls_shift/su_max 0.618 _refine_ls_shift/su_mean 0.014 _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 22.71 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 0.820 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.081 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.36460(4) 0.19115(5) 0.14948(3) 0.0471(3) Uani 1 1 d . . . Cl1 Cl 0.47968(14) -0.06465(15) 0.25396(9) 0.0844(9) Uani 1 1 d . . . Cl2 Cl 0.52702(11) -0.22825(13) 0.03701(9) 0.0684(6) Uani 1 1 d . . . O1 O 0.2805(2) 0.0915(3) 0.24935(18) 0.0479(13) Uani 1 1 d . . . O2 O 0.3016(2) 0.3474(3) 0.29514(18) 0.0486(13) Uani 1 1 d . . . O3 O 0.2740(2) 0.3889(3) 0.16412(19) 0.0496(13) Uani 1 1 d . . . O4 O 0.2937(2) 0.3341(3) -0.00055(18) 0.0492(13) Uani 1 1 d . . . O5 O 0.2816(2) 0.1339(3) 0.03602(19) 0.0550(14) Uani 1 1 d . . . O6 O 0.3119(2) -0.0811(3) 0.15755(19) 0.0518(13) Uani 1 1 d . . . O8 O 0.4293(7) -0.1020(7) 0.2705(4) 0.166(5) Uani 1 1 d . . . O9 O 0.4659(4) 0.0192(4) 0.2453(3) 0.093(2) Uani 1 1 d . . . O10 O 0.4916(4) -0.1022(5) 0.2097(3) 0.104(3) Uani 1 1 d . . . O11 O 0.5216(5) -0.0749(6) 0.2910(4) 0.168(6) Uani 1 1 d . . . O12 O 0.4847(5) -0.2097(6) 0.0662(4) 0.151(4) Uani 1 1 d . . . O13 O 0.5210(4) -0.1805(5) -0.0061(3) 0.112(3) Uani 1 1 d . . . O14 O 0.5203(4) -0.3135(4) 0.0230(3) 0.111(3) Uani 1 1 d . . . O15 O 0.5817(4) -0.2169(5) 0.0611(4) 0.118(3) Uani 1 1 d . . . N1 N 0.3935(3) 0.1838(3) 0.2197(2) 0.0485(16) Uani 1 1 d . . . H1A H 0.2367 -0.1393 0.2481 0.08(3) Uiso 1 1 d R . . H1B H 0.2890 -0.0827 0.2418 0.04(2) Uiso 1 1 d R . . N2 N 0.4038(3) 0.1606(4) 0.2998(2) 0.0484(16) Uani 1 1 d . . . N3 N 0.3847(2) 0.3048(3) 0.1281(2) 0.0418(14) Uani 1 1 d . . . H3 H 0.1792 -0.1077 0.3112 0.05(2) Uiso 1 1 d R . . N4 N 0.3960(3) 0.4396(3) 0.1196(2) 0.0471(15) Uani 1 1 d . . . N5 N 0.3914(3) 0.1055(3) 0.1057(2) 0.0442(15) Uani 1 1 d . . . H5 H 0.1850 0.1155 0.3770 0.021(15) Uiso 1 1 d R . . N6 N 0.4077(3) 0.0304(4) 0.0421(3) 0.0594(18) Uani 1 1 d . . . N8 N 0.2248(6) 0.7147(6) 0.2816(4) 0.106(3) Uani 1 1 d . . . H8A H 0.2598 0.2107 0.3600 0.009(13) Uiso 1 1 d R . . H8B H 0.2904 0.1983 0.3128 0.025(16) Uiso 1 1 d R . . N9 N 0.2533(7) 0.7875(10) 0.5070(6) 0.180(8) Uani 1 1 d . . . C1 C 0.2477(4) -0.0826(4) 0.2411(3) 0.053(2) Uani 1 1 d . . . H10 H 0.1393 0.2069 0.2968 0.031(16) Uiso 1 1 d R . . C2 C 0.2302(3) -0.0248(4) 0.2802(3) 0.0440(18) Uani 1 1 d . . . C3 C 0.1928(3) -0.0523(4) 0.3130(3) 0.0478(19) Uani 1 1 d . . . H12 H 0.1316 0.4308 0.2339 0.031(16) Uiso 1 1 d R . . C4 C 0.1737(3) -0.0020(4) 0.3485(3) 0.0449(18) Uani 1 1 d . . . C5 C 0.1954(3) 0.0793(4) 0.3520(3) 0.0468(18) Uani 1 1 d . . . H15A H 0.2278 0.5242 0.2687 0.05(2) Uiso 1 1 d R . . H15B H 0.2797 0.4740 0.2539 0.033(18) Uiso 1 1 d R . . C6 C 0.2329(3) 0.1092(4) 0.3204(3) 0.0441(18) Uani 1 1 d . . . C7 C 0.2485(3) 0.0574(4) 0.2840(3) 0.0411(17) Uani 1 1 d . . . H17 H 0.1776 0.6040 0.2082 0.04(2) Uiso 1 1 d R . . C8 C 0.2554(3) 0.1974(4) 0.3252(3) 0.0449(18) Uani 1 1 d . . . C9 C 0.2178(3) 0.2633(4) 0.2990(2) 0.0379(16) Uani 1 1 d . . . H19 H 0.1878 0.5783 0.0644 0.05(2) Uiso 1 1 d R . . C10 C 0.1605(3) 0.2552(4) 0.2882(3) 0.0424(18) Uani 1 1 d . . . C11 C 0.1257(3) 0.3162(4) 0.2644(3) 0.0505(19) Uani 1 1 d . . . H22A H 0.2886 0.4182 0.0768 0.07(3) Uiso 1 1 d R . . H22B H 0.2611 0.4861 0.0410 0.09(3) Uiso 1 1 d R . . C12 C 0.1534(4) 0.3889(4) 0.2505(3) 0.049(2) Uani 1 1 d . . . C13 C 0.2116(3) 0.3999(4) 0.2603(3) 0.0433(18) Uani 1 1 d . . . H24 H 0.1419 0.4090 0.0661 0.05(2) Uiso 1 1 d R . . C14 C 0.2435(3) 0.3383(4) 0.2859(3) 0.0404(17) Uani 1 1 d . . . C15 C 0.2393(4) 0.4805(4) 0.2467(3) 0.049(2) Uani 1 1 d . . . H26 H 0.1245 0.2229 -0.0267 0.038(19) Uiso 1 1 d R . . C16 C 0.2249(3) 0.5058(4) 0.1945(3) 0.0442(18) Uani 1 1 d . . . C17 C 0.1902(3) 0.5748(4) 0.1824(3) 0.051(2) Uani 1 1 d . . . H29A H 0.2702 0.2177 -0.0528 0.035(18) Uiso 1 1 d R . . H29B H 0.2120 0.2138 -0.0859 0.06(2) Uiso 1 1 d R . . C18 C 0.1741(3) 0.6015(4) 0.1354(3) 0.052(2) Uani 1 1 d . . . C19 C 0.1963(3) 0.5592(4) 0.0978(3) 0.051(2) Uani 1 1 d . . . H31 H 0.1720 0.0826 -0.1019 0.035(18) Uiso 1 1 d R . . C20 C 0.2313(3) 0.4889(4) 0.1073(3) 0.0496(19) Uani 1 1 d . . . C21 C 0.2443(3) 0.4635(4) 0.1551(3) 0.0418(17) Uani 1 1 d . . . H33 H 0.2096 -0.1096 -0.0127 0.10(4) Uiso 1 1 d R . . C22 C 0.2532(4) 0.4452(5) 0.0647(3) 0.054(2) Uani 1 1 d . . . C23 C 0.2141(3) 0.3804(4) 0.0388(3) 0.0445(18) Uani 1 1 d . . . H36A H 0.3042 -0.0104 0.0729 0.08(3) Uiso 1 1 d R . . H36B H 0.2806 -0.0975 0.0559 0.06(2) Uiso 1 1 d R . . C24 C 0.1573(3) 0.3734(4) 0.0449(3) 0.0471(19) Uani 1 1 d . . . C25 C 0.1214(3) 0.3147(4) 0.0199(3) 0.0498(19) Uani 1 1 d . . . H38 H 0.1605 -0.0054 0.0646 0.033(18) Uiso 1 1 d R . . C26 C 0.1469(3) 0.2615(4) -0.0113(3) 0.052(2) Uani 1 1 d . . . C27 C 0.2034(3) 0.2645(4) -0.0186(3) 0.0457(18) Uani 1 1 d . . . H40 H 0.1425 -0.0404 0.2065 0.05(2) Uiso 1 1 d R . . C28 C 0.2370(4) 0.3264(4) 0.0054(3) 0.0473(19) Uani 1 1 d . . . C29 C 0.2287(4) 0.2053(4) -0.0532(3) 0.051(2) Uani 1 1 d . . . H43A H 0.3410 0.0424 0.2154 0.05(2) Uiso 1 1 d R . . H43B H 0.3467 0.0244 0.2720 0.022(15) Uiso 1 1 d R . . C30 C 0.2232(3) 0.1134(4) -0.0403(3) 0.0475(19) Uani 1 1 d . . . H45 H 0.4625 0.2553 0.3146 0.10(4) Uiso 1 1 d R . . C31 C 0.1905(3) 0.0613(5) -0.0724(3) 0.0498(19) Uani 1 1 d . . . H46 H 0.4504 0.2812 0.2276 0.07(3) Uiso 1 1 d R . . C32 C 0.1846(3) -0.0236(5) -0.0625(3) 0.0504(19) Uani 1 1 d . . . H47A H 0.3701 0.0826 0.3445 0.08(3) Uiso 1 1 d R . . H47B H 0.3904 0.1660 0.3701 0.08(3) Uiso 1 1 d R . . C33 C 0.2122(3) -0.0529(5) -0.0190(3) 0.051(2) Uani 1 1 d . . . H48A H 0.4647 0.0384 0.3448 0.13(4) Uiso 1 1 d R . . H48B H 0.4514 0.0577 0.3985 0.05(2) Uiso 1 1 d R . . H48C H 0.4851 0.1220 0.3701 0.08(3) Uiso 1 1 d R . . C34 C 0.2447(3) -0.0027(4) 0.0149(3) 0.0495(19) Uani 1 1 d . . . H49A H 0.3254 0.3412 0.3683 0.12(4) Uiso 1 1 d R . . H49B H 0.2947 0.4246 0.3522 0.17(7) Uiso 1 1 d R . . C35 C 0.2501(3) 0.0811(4) 0.0028(3) 0.0474(19) Uani 1 1 d . . . H50A H 0.4044 0.3801 0.3423 0.26(11) Uiso 1 1 d R . . H50B H 0.3824 0.4573 0.3693 0.12(4) Uiso 1 1 d R . . H50C H 0.3750 0.4534 0.3117 0.41(17) Uiso 1 1 d R . . C36 C 0.2701(3) -0.0392(5) 0.0625(3) 0.053(2) Uani 1 1 d . . . H51A H 0.3397 0.3531 0.2088 0.08(3) Uiso 1 1 d R . . H51B H 0.3397 0.4484 0.1979 0.044(19) Uiso 1 1 d R . . C37 C 0.2323(3) -0.0390(4) 0.1031(3) 0.0438(18) Uani 1 1 d . . . H53 H 0.4503 0.4292 0.0660 0.06(2) Uiso 1 1 d R . . C38 C 0.1753(4) -0.0204(4) 0.0956(3) 0.051(2) Uani 1 1 d . . . H54 H 0.4393 0.2765 0.0757 0.05(2) Uiso 1 1 d R . . C39 C 0.1400(3) -0.0207(4) 0.1329(3) 0.051(2) Uani 1 1 d . . . H55A H 0.4248 0.5477 0.1507 0.06(2) Uiso 1 1 d R . . H55B H 0.3584 0.5427 0.1449 0.08(3) Uiso 1 1 d R . . C40 C 0.1650(3) -0.0401(4) 0.1799(3) 0.0486(19) Uani 1 1 d . . . H56A H 0.4244 0.5667 0.0667 0.12(5) Uiso 1 1 d R . . H56B H 0.3931 0.6386 0.0911 0.09(3) Uiso 1 1 d R . . H56C H 0.3580 0.5675 0.0630 0.12(5) Uiso 1 1 d R . . C41 C 0.2217(4) -0.0601(4) 0.1892(3) 0.048(2) Uani 1 1 d . . . H57A H 0.3016 0.3543 -0.0725 0.18(6) Uiso 1 1 d R . . H57B H 0.2708 0.4270 -0.0485 2(4) Uiso 1 1 d R . . C42 C 0.2551(3) -0.0622(4) 0.1503(3) 0.0435(18) Uani 1 1 d . . . H58A H 0.3548 0.4663 -0.0057 0.09(3) Uiso 1 1 d R . . H58B H 0.3583 0.4654 -0.0625 0.10(3) Uiso 1 1 d R . . H58C H 0.3856 0.3933 -0.0296 0.32(16) Uiso 1 1 d R . . C43 C 0.3377(3) 0.0653(4) 0.2475(3) 0.0459(19) Uani 1 1 d . . . H59A H 0.3485 0.2071 0.0346 0.07(3) Uiso 1 1 d R . . H59B H 0.3432 0.1392 -0.0067 0.09(3) Uiso 1 1 d R . . C44 C 0.3778(3) 0.1354(4) 0.2562(3) 0.0420(18) Uani 1 1 d . . . H61 H 0.4641 -0.0493 0.0815 0.06(2) Uiso 1 1 d R . . C45 C 0.4389(4) 0.2276(5) 0.2913(3) 0.057(2) Uani 1 1 d . . . H62 H 0.4391 0.0302 0.1532 0.05(2) Uiso 1 1 d R . . C46 C 0.4318(4) 0.2402(5) 0.2434(3) 0.054(2) Uani 1 1 d . . . H63A H 0.4494 -0.0046 -0.0149 0.26(11) Uiso 1 1 d R . . H63B H 0.3935 0.0443 -0.0313 0.19(8) Uiso 1 1 d R . . C47 C 0.4004(4) 0.1229(6) 0.3476(3) 0.062(2) Uani 1 1 d . . . H64A H 0.3860 -0.1142 0.0077 0.15(6) Uiso 1 1 d R . . H64B H 0.3922 -0.1025 -0.0483 0.09(3) Uiso 1 1 d R . . H64C H 0.3390 -0.0671 -0.0263 0.5(3) Uiso 1 1 d R . . C48 C 0.4556(4) 0.0823(6) 0.3677(3) 0.068(3) Uani 1 1 d . . . H65A H 0.3232 -0.1895 0.1926 0.24(10) Uiso 1 1 d R . . H65B H 0.2965 -0.1982 0.1380 0.20(9) Uiso 1 1 d R . . C49 C 0.3205(5) 0.3831(7) 0.3425(4) 0.081(3) Uani 1 1 d . . . H66A H 0.3769 -0.1707 0.1134 0.29(15) Uiso 1 1 d R . . H66B H 0.3766 -0.2517 0.1450 0.5(3) Uiso 1 1 d R . . H66C H 0.4025 -0.1698 0.1687 2.0(15) Uiso 1 1 d R . . C50 C 0.3756(5) 0.4236(8) 0.3411(5) 0.091(3) Uani 1 1 d . . . C51 C 0.3328(3) 0.3932(4) 0.1827(3) 0.0469(19) Uani 1 1 d . . . H68A H 0.1008 -0.1333 0.3441 0.08(3) Uiso 1 1 d R . . H68B H 0.0946 -0.1394 0.4004 0.08(3) Uiso 1 1 d R . . H68C H 0.1538 -0.1540 0.3814 0.11(4) Uiso 1 1 d R . . C52 C 0.3719(3) 0.3795(4) 0.1444(3) 0.0428(17) Uani 1 1 d . . . H69A H 0.0808 0.0775 0.3738 0.13(5) Uiso 1 1 d R . . H69B H 0.0454 0.0010 0.3883 0.12(4) Uiso 1 1 d R . . H69C H 0.0609 0.0101 0.3344 0.07(3) Uiso 1 1 d R . . C53 C 0.4280(4) 0.4024(5) 0.0876(3) 0.052(2) Uani 1 1 d . . . H70A H 0.1831 -0.0519 0.4451 0.11(4) Uiso 1 1 d R . . H70B H 0.1216 -0.0279 0.4556 0.09(3) Uiso 1 1 d R . . H70C H 0.1628 0.0405 0.4397 0.12(4) Uiso 1 1 d R . . C54 C 0.4217(4) 0.3187(5) 0.0934(3) 0.052(2) Uani 1 1 d . . . C55 C 0.3927(4) 0.5309(4) 0.1285(3) 0.060(2) Uani 1 1 d . . . H72A H 0.0585 0.2417 0.1919 0.24(12) Uiso 1 1 d R . . H72B H 0.0069 0.2208 0.2208 0.06(2) Uiso 1 1 d R . . H72C H 0.0667 0.1829 0.2377 0.09(4) Uiso 1 1 d R . . C56 C 0.3909(6) 0.5797(5) 0.0817(4) 0.083(3) Uani 1 1 d . . . H73A H 0.0551 0.2400 0.3199 0.13(5) Uiso 1 1 d R . . H73B H -0.0010 0.2868 0.3012 0.07(2) Uiso 1 1 d R . . H73C H 0.0507 0.3360 0.3274 0.8(6) Uiso 1 1 d R . . C57 C 0.3029(5) 0.3892(8) -0.0415(4) 0.095(4) Uani 1 1 d . . . H74A H 0.0385 0.4311 0.2566 0.12(4) Uiso 1 1 d R . . H74B H -0.0078 0.3739 0.2287 0.041(19) Uiso 1 1 d R . . H74C H 0.0468 0.3967 0.2043 0.24(11) Uiso 1 1 d R . . C58 C 0.3547(7) 0.4312(8) -0.0342(4) 0.101(4) Uani 1 1 d . . . C59 C 0.3387(4) 0.1503(5) 0.0267(3) 0.056(2) Uani 1 1 d . . . H76A H 0.1074 0.7531 0.0669 0.23(8) Uiso 1 1 d R . . H76B H 0.1105 0.6602 0.0507 0.4(2) Uiso 1 1 d R . . H76C H 0.1662 0.7123 0.0614 0.32(16) Uiso 1 1 d R . . C60 C 0.3802(3) 0.0967(4) 0.0576(3) 0.0467(19) Uani 1 1 d . . . H77A H 0.1246 0.7894 0.1493 0.18(6) Uiso 1 1 d R . . H77B H 0.1879 0.7597 0.1563 0.12(4) Uiso 1 1 d R . . H77C H 0.1452 0.7277 0.1918 0.09(3) Uiso 1 1 d R . . C61 C 0.4380(4) -0.0044(5) 0.0817(4) 0.064(2) Uani 1 1 d . . . H78A H 0.0754 0.6083 0.1559 0.35(18) Uiso 1 1 d R . . H78B H 0.0590 0.6191 0.0992 0.7(5) Uiso 1 1 d R . . H78C H 0.0513 0.6931 0.1350 0.23(10) Uiso 1 1 d R . . C62 C 0.4273(4) 0.0403(5) 0.1209(3) 0.055(2) Uani 1 1 d . . . C63 C 0.4098(6) 0.0027(7) -0.0090(4) 0.091(4) Uani 1 1 d . . . H80A H 0.0689 0.2569 0.0931 0.10(4) Uiso 1 1 d R . . H80B H 0.0116 0.3058 0.0838 0.15(5) Uiso 1 1 d R . . H80C H 0.0685 0.3538 0.0978 0.09(3) Uiso 1 1 d R . . C64 C 0.3783(6) -0.0769(7) -0.0197(4) 0.093(4) Uani 1 1 d . . . H81A H 0.0500 0.4422 0.0231 0.11(4) Uiso 1 1 d R . . H81B H -0.0091 0.3982 0.0142 0.041(18) Uiso 1 1 d R . . H81C H 0.0312 0.3991 -0.0274 0.06(3) Uiso 1 1 d R . . C65 C 0.3234(6) -0.1711(7) 0.1599(6) 0.105(4) Uani 1 1 d . . . H82A H 0.0258 0.2498 -0.0366 0.13(5) Uiso 1 1 d R . . H82B H -0.0137 0.2419 0.0054 0.07(2) Uiso 1 1 d R . . H82C H 0.0421 0.1896 0.0076 0.08(3) Uiso 1 1 d R . . C66 C 0.3766(8) -0.1914(9) 0.1467(8) 0.140(6) Uani 1 1 d . . . C67 C 0.1298(3) -0.0294(5) 0.3820(3) 0.051(2) Uani 1 1 d . . . H84A H 0.1195 -0.1630 -0.0457 0.15(6) Uiso 1 1 d R . . H84B H 0.0777 -0.1508 -0.0936 0.10(4) Uiso 1 1 d R . . H84C H 0.0841 -0.0812 -0.0535 0.23(10) Uiso 1 1 d R . . C68 C 0.1165(5) -0.1230(6) 0.3766(4) 0.081(3) Uani 1 1 d . . . H85A H 0.2238 -0.1295 -0.1246 0.10(4) Uiso 1 1 d R . . H85B H 0.1713 -0.1874 -0.1373 0.07(3) Uiso 1 1 d R . . H85C H 0.2030 -0.1867 -0.0839 0.12(5) Uiso 1 1 d R . . C69 C 0.0750(4) 0.0188(7) 0.3684(4) 0.077(3) Uani 1 1 d . . . H86A H 0.0950 -0.0014 -0.1371 0.13(5) Uiso 1 1 d R . . H86B H 0.1081 -0.0801 -0.1674 0.12(4) Uiso 1 1 d R . . H86C H 0.1531 -0.0091 -0.1589 0.14(5) Uiso 1 1 d R . . C70 C 0.1511(5) -0.0138(6) 0.4356(3) 0.073(3) Uani 1 1 d . . . C71 C 0.0620(4) 0.3052(5) 0.2571(3) 0.062(2) Uani 1 1 d . . . H88A H 0.0774 0.0879 0.0713 0.3(2) Uiso 1 1 d R . . H88B H 0.0933 0.1208 0.1249 0.26(12) Uiso 1 1 d R . . H88C H 0.0300 0.1012 0.1060 0.12(4) Uiso 1 1 d R . . C72 C 0.0482(5) 0.2308(8) 0.2236(7) 0.111(5) Uani 1 1 d . . . H89A H 0.0092 0.0104 0.1659 0.09(3) Uiso 1 1 d R . . H89B H 0.0663 0.0352 0.1968 0.32(17) Uiso 1 1 d R . . H89C H 0.0514 -0.0585 0.1876 0.6(4) Uiso 1 1 d R . . C73 C 0.0403(5) 0.2923(8) 0.3071(5) 0.096(4) Uani 1 1 d . . . H90A H 0.0084 -0.0618 0.0921 0.15(5) Uiso 1 1 d R . . H90B H 0.0622 -0.1186 0.1001 0.22(9) Uiso 1 1 d R . . H90C H 0.0549 -0.0564 0.0559 0.4(2) Uiso 1 1 d R . . C74 C 0.0319(4) 0.3820(7) 0.2333(6) 0.095(4) Uani 1 1 d . . . C75 C 0.1337(4) 0.6749(5) 0.1245(4) 0.065(2) Uani 1 1 d . . . C76 C 0.1295(12) 0.7019(17) 0.0710(9) 0.199(12) Uani 1 1 d . . . H94 H 0.3398 0.6607 0.2260 0.08(4) Uiso 1 1 d R . . C77 C 0.1486(12) 0.7432(9) 0.1543(12) 0.35(2) Uani 1 1 d . . . H95 H 0.4287 0.6186 0.2258 0.16(5) Uiso 1 1 d R . . C78 C 0.0752(6) 0.6460(11) 0.1298(10) 0.155(7) Uani 1 1 d . . . H96 H 0.4842 0.6262 0.3123 0.18(7) Uiso 1 1 d R . . C79 C 0.0589(3) 0.3141(5) 0.0263(3) 0.057(2) Uani 1 1 d . . . H97 H 0.4361 0.6539 0.3771 0.13(5) Uiso 1 1 d R . . C80 C 0.0505(5) 0.3066(7) 0.0801(4) 0.081(3) Uani 1 1 d . . . H98 H 0.3399 0.6858 0.3645 0.29(14) Uiso 1 1 d R . . C81 C 0.0317(4) 0.3958(6) 0.0067(5) 0.082(3) Uani 1 1 d . . . C82 C 0.0260(4) 0.2436(6) -0.0024(5) 0.076(3) Uani 1 1 d . . . C83 C 0.1512(4) -0.0827(5) -0.0977(3) 0.063(2) Uani 1 1 d . . . H101 H 0.2677 0.8677 0.3920 0.13(5) Uiso 1 1 d R . . C84 C 0.1028(6) -0.1216(10) -0.0721(5) 0.110(4) Uani 1 1 d . . . H102 H 0.3319 0.9005 0.3397 0.16(6) Uiso 1 1 d R . . C85 C 0.1899(6) -0.1515(7) -0.1117(5) 0.105(4) Uani 1 1 d . . . H103 H 0.4295 0.8774 0.3636 0.09(3) Uiso 1 1 d R . . C86 C 0.1255(6) -0.0401(7) -0.1448(4) 0.097(4) Uani 1 1 d . . . H104 H 0.4586 0.8285 0.4365 0.05(2) Uiso 1 1 d R . . C87 C 0.0776(4) -0.0013(5) 0.1228(4) 0.062(2) Uani 1 1 d . . . H105 H 0.3950 0.7945 0.4920 0.06(2) Uiso 1 1 d R . . C88 C 0.0701(6) 0.0851(10) 0.1037(12) 0.168(8) Uani 1 1 d . . . C89 C 0.0484(6) -0.0036(14) 0.1710(6) 0.131(5) Uani 1 1 d . . . C90 C 0.0481(6) -0.0655(10) 0.0911(10) 0.151(8) Uani 1 1 d . . . C92 C 0.2735(7) 0.6964(6) 0.2876(4) 0.084(3) Uani 1 1 d . . . C93 C 0.3306(6) 0.6750(5) 0.2940(4) 0.080(3) Uani 1 1 d . . . C94 C 0.3584(9) 0.6547(9) 0.2538(5) 0.118(5) Uani 1 1 d . . . C95 C 0.4144(9) 0.6377(10) 0.2595(6) 0.128(5) Uani 1 1 d . . . C96 C 0.4450(7) 0.6390(8) 0.3061(6) 0.112(4) Uani 1 1 d . . . C97 C 0.4166(8) 0.6545(8) 0.3463(5) 0.106(4) Uani 1 1 d . . . C98 C 0.3595(7) 0.6728(7) 0.3411(6) 0.097(4) Uani 1 1 d . . . C99 C 0.2851(6) 0.8048(8) 0.4819(5) 0.105(4) Uani 1 1 d . . . C100 C 0.3253(4) 0.8275(6) 0.4473(4) 0.068(3) Uani 1 1 d . . . C101 C 0.3060(5) 0.8595(7) 0.4016(5) 0.087(3) Uani 1 1 d . . . C102 C 0.3459(7) 0.8778(7) 0.3704(5) 0.096(4) Uani 1 1 d . . . C103 C 0.4019(7) 0.8664(7) 0.3831(5) 0.094(4) Uani 1 1 d . . . C104 C 0.4205(4) 0.8355(6) 0.4293(4) 0.077(3) Uani 1 1 d . . . C105 C 0.3821(4) 0.8159(5) 0.4608(3) 0.065(2) Uani 1 1 d . . . O7 O 0.2849(4) 0.1793(5) 0.1473(3) 0.099(2) Uani 1 1 d G . . N7 N 0.2035(5) 0.2299(10) 0.1675(7) 0.208(8) Uani 1 1 d G . . H7A H 0.2160 0.2788 0.1749 0.250 Uiso 1 1 calc R . . H7B H 0.1686 0.2179 0.1698 0.250 Uiso 1 1 calc R . . C91 C 0.2356(4) 0.1768(7) 0.1533(7) 0.207(12) Uani 1 1 d G . . H91 H 0.2185 0.1258 0.1461 0.248 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 0.0631(6) 0.0316(5) 0.0468(6) 0.0023(4) 0.0077(4) 0.0022(4) Cl1 0.127(2) 0.0644(15) 0.0567(16) -0.0061(11) -0.0110(15) 0.0376(15) Cl2 0.0841(18) 0.0505(12) 0.0734(16) 0.0011(11) 0.0217(13) 0.0044(11) O1 0.051(3) 0.041(3) 0.053(3) 0.017(2) 0.012(2) 0.002(2) O2 0.066(4) 0.031(3) 0.049(3) 0.001(2) 0.003(3) 0.001(2) O3 0.053(3) 0.027(3) 0.071(4) -0.002(2) 0.015(3) 0.004(2) O4 0.052(3) 0.044(3) 0.052(3) 0.001(2) 0.011(2) -0.004(2) O5 0.059(4) 0.053(3) 0.052(3) -0.008(2) -0.001(3) 0.001(3) O6 0.068(4) 0.038(3) 0.050(3) 0.001(2) 0.011(3) 0.006(3) O8 0.254(15) 0.134(9) 0.120(8) 0.005(6) 0.059(9) -0.050(9) O9 0.130(6) 0.057(4) 0.093(5) 0.011(3) 0.015(4) 0.041(4) O10 0.139(7) 0.102(5) 0.068(5) -0.033(4) -0.010(4) 0.046(5) O11 0.223(12) 0.127(7) 0.126(8) -0.066(6) -0.099(8) 0.114(8) O12 0.175(10) 0.133(8) 0.165(9) 0.002(7) 0.103(8) 0.048(7) O13 0.143(8) 0.084(5) 0.109(6) 0.035(5) 0.011(5) -0.008(5) O14 0.172(9) 0.051(4) 0.107(6) -0.012(4) 0.000(5) 0.002(4) O15 0.114(7) 0.096(6) 0.136(8) 0.014(5) -0.022(6) -0.016(5) N1 0.055(4) 0.026(3) 0.064(4) 0.002(3) 0.007(3) 0.000(3) N2 0.062(4) 0.040(3) 0.043(4) 0.001(3) 0.006(3) 0.009(3) N3 0.045(4) 0.036(3) 0.045(4) 0.000(3) 0.007(3) 0.010(3) N4 0.051(4) 0.035(3) 0.054(4) 0.001(3) 0.002(3) 0.000(3) N5 0.054(4) 0.033(3) 0.044(4) 0.002(3) -0.001(3) 0.006(3) N6 0.079(5) 0.048(4) 0.053(5) -0.010(3) 0.018(4) -0.006(4) N8 0.146(11) 0.069(6) 0.106(8) 0.025(5) 0.019(7) 0.004(7) N9 0.173(15) 0.193(15) 0.197(15) -0.075(12) 0.119(13) -0.075(11) C1 0.082(7) 0.028(4) 0.051(5) 0.003(3) 0.013(4) 0.002(4) C2 0.050(5) 0.031(4) 0.052(5) 0.005(3) 0.009(4) 0.000(3) C3 0.060(5) 0.032(4) 0.052(5) 0.000(3) 0.011(4) -0.007(3) C4 0.048(5) 0.036(4) 0.050(5) 0.001(3) 0.005(3) -0.002(3) C5 0.052(5) 0.038(4) 0.050(5) -0.002(3) 0.007(4) 0.004(3) C6 0.052(5) 0.026(4) 0.054(5) 0.005(3) 0.002(4) -0.006(3) C7 0.057(5) 0.025(4) 0.041(4) 0.006(3) 0.005(3) 0.000(3) C8 0.056(5) 0.027(4) 0.052(5) 0.000(3) 0.009(4) -0.004(3) C9 0.051(5) 0.027(4) 0.037(4) -0.001(3) 0.009(3) 0.001(3) C10 0.057(5) 0.026(4) 0.047(5) 0.003(3) 0.014(4) -0.002(3) C11 0.053(5) 0.041(4) 0.058(5) 0.000(4) 0.011(4) 0.007(4) C12 0.069(6) 0.030(4) 0.048(5) 0.006(3) 0.013(4) 0.017(4) C13 0.056(5) 0.030(4) 0.045(5) 0.001(3) 0.014(4) 0.007(3) C14 0.048(5) 0.033(4) 0.042(4) -0.003(3) 0.011(3) 0.002(3) C15 0.067(6) 0.027(4) 0.053(5) -0.001(3) 0.012(4) 0.004(3) C16 0.064(5) 0.025(4) 0.046(5) 0.002(3) 0.015(4) 0.002(3) C17 0.063(5) 0.029(4) 0.062(6) -0.003(4) 0.017(4) 0.001(4) C18 0.057(5) 0.032(4) 0.068(6) 0.009(4) 0.009(4) -0.002(3) C19 0.061(5) 0.041(4) 0.051(5) 0.010(4) -0.001(4) -0.005(4) C20 0.056(5) 0.040(4) 0.054(5) -0.005(4) 0.011(4) -0.008(4) C21 0.049(5) 0.029(4) 0.047(5) 0.005(3) 0.006(3) 0.006(3) C22 0.053(5) 0.059(5) 0.049(5) -0.007(4) 0.007(4) -0.006(4) C23 0.051(5) 0.036(4) 0.045(5) 0.003(3) 0.000(3) 0.007(3) C24 0.053(5) 0.035(4) 0.053(5) 0.002(3) 0.006(4) 0.007(4) C25 0.058(5) 0.032(4) 0.058(5) 0.010(3) -0.001(4) 0.007(4) C26 0.054(5) 0.034(4) 0.064(5) 0.007(4) -0.010(4) -0.007(4) C27 0.056(5) 0.034(4) 0.046(5) 0.005(3) -0.001(4) 0.004(3) C28 0.064(6) 0.033(4) 0.044(5) 0.007(3) 0.001(4) 0.005(4) C29 0.071(6) 0.039(4) 0.045(5) 0.005(3) 0.009(4) -0.006(4) C30 0.058(5) 0.042(4) 0.043(5) -0.001(3) 0.009(4) 0.001(4) C31 0.059(5) 0.045(4) 0.045(5) 0.008(4) 0.005(4) 0.001(4) C32 0.059(5) 0.045(4) 0.048(5) -0.002(4) 0.007(4) 0.002(4) C33 0.059(5) 0.041(4) 0.055(5) 0.002(4) 0.012(4) 0.001(4) C34 0.058(5) 0.041(4) 0.051(5) 0.009(4) 0.018(4) 0.006(4) C35 0.056(5) 0.041(4) 0.046(5) 0.001(3) 0.007(4) -0.001(4) C36 0.052(5) 0.054(5) 0.055(5) 0.007(4) 0.010(4) 0.005(4) C37 0.049(5) 0.032(4) 0.051(5) 0.000(3) 0.008(4) 0.000(3) C38 0.066(6) 0.037(4) 0.049(5) 0.003(3) 0.003(4) 0.001(4) C39 0.061(5) 0.025(4) 0.069(6) -0.003(3) 0.017(4) -0.002(3) C40 0.058(6) 0.029(4) 0.061(6) -0.002(3) 0.018(4) -0.003(3) C41 0.070(6) 0.026(4) 0.050(5) -0.004(3) 0.016(4) -0.003(4) C42 0.055(5) 0.025(4) 0.051(5) -0.003(3) 0.008(4) 0.003(3) C43 0.063(5) 0.038(4) 0.037(5) 0.008(3) 0.005(3) -0.003(4) C44 0.056(5) 0.030(4) 0.041(5) -0.001(3) 0.008(4) 0.009(3) C45 0.067(6) 0.049(5) 0.054(6) -0.010(4) -0.003(4) -0.001(4) C46 0.068(6) 0.036(4) 0.058(6) 0.002(4) 0.004(4) -0.008(4) C47 0.072(6) 0.067(6) 0.047(5) 0.000(4) 0.008(4) 0.010(5) C48 0.083(7) 0.076(6) 0.044(6) 0.006(4) -0.001(4) 0.021(6) C49 0.093(8) 0.100(8) 0.050(6) -0.003(6) 0.005(5) -0.029(7) C50 0.092(9) 0.080(7) 0.097(9) -0.020(6) -0.014(6) -0.027(7) C51 0.060(5) 0.034(4) 0.048(5) 0.001(3) 0.013(4) 0.006(3) C52 0.047(5) 0.043(4) 0.038(4) 0.000(3) 0.003(3) 0.004(3) C53 0.058(5) 0.047(5) 0.053(5) 0.004(4) 0.012(4) -0.004(4) C54 0.060(5) 0.044(5) 0.052(5) 0.000(4) 0.009(4) 0.003(4) C55 0.072(6) 0.028(4) 0.080(6) -0.007(4) 0.014(5) -0.008(4) C56 0.128(10) 0.029(5) 0.086(7) 0.008(4) -0.013(8) -0.004(5) C57 0.092(8) 0.144(10) 0.048(6) 0.009(6) 0.010(5) -0.056(8) C58 0.164(13) 0.076(7) 0.067(7) -0.010(6) 0.035(7) -0.047(8) C59 0.051(5) 0.061(5) 0.054(6) 0.003(4) 0.000(4) -0.008(4) C60 0.057(5) 0.036(4) 0.048(5) -0.003(3) 0.013(4) 0.000(4) C61 0.077(6) 0.044(5) 0.071(7) -0.005(4) 0.012(5) 0.012(4) C62 0.061(5) 0.045(5) 0.060(6) 0.011(4) 0.003(4) 0.005(4) C63 0.133(11) 0.069(7) 0.077(8) -0.036(6) 0.036(7) -0.020(7) C64 0.114(10) 0.083(7) 0.083(8) -0.040(7) 0.013(7) -0.011(6) C65 0.114(10) 0.056(6) 0.154(12) 0.038(7) 0.053(10) 0.041(7) C66 0.165(16) 0.081(9) 0.184(17) 0.002(9) 0.061(12) 0.052(9) C67 0.053(5) 0.045(4) 0.057(5) 0.002(4) 0.016(4) -0.008(4) C68 0.106(9) 0.052(5) 0.092(9) 0.000(5) 0.040(7) -0.027(6) C69 0.058(6) 0.088(8) 0.088(8) 0.006(6) 0.016(5) -0.004(5) C70 0.096(8) 0.069(6) 0.058(6) 0.005(5) 0.025(5) -0.015(6) C71 0.066(6) 0.048(5) 0.072(6) 0.006(4) 0.009(4) 0.007(4) C72 0.059(7) 0.095(9) 0.173(14) -0.049(9) -0.007(8) -0.007(6) C73 0.058(7) 0.107(9) 0.129(10) 0.034(7) 0.042(6) 0.007(6) C74 0.045(6) 0.082(8) 0.156(12) 0.014(8) 0.003(6) 0.016(5) C75 0.065(6) 0.034(4) 0.093(7) 0.011(4) -0.002(5) 0.016(4) C76 0.21(2) 0.21(2) 0.20(2) 0.128(18) 0.091(17) 0.148(18) C77 0.38(4) 0.063(9) 0.50(4) -0.105(16) -0.36(4) 0.114(15) C78 0.069(9) 0.116(11) 0.28(2) 0.028(14) 0.013(11) 0.054(8) C79 0.049(5) 0.040(4) 0.079(6) 0.012(4) 0.000(4) 0.005(4) C80 0.073(7) 0.078(7) 0.093(8) 0.008(6) 0.017(6) -0.003(6) C81 0.050(6) 0.062(6) 0.135(11) 0.025(6) 0.010(6) 0.009(5) C82 0.049(6) 0.064(6) 0.114(10) 0.003(5) 0.002(5) -0.008(4) C83 0.069(6) 0.051(5) 0.068(6) -0.007(4) 0.002(4) -0.007(4) C84 0.105(10) 0.121(10) 0.099(9) 0.005(9) -0.006(8) -0.052(9) C85 0.116(11) 0.073(7) 0.125(11) -0.052(8) 0.001(9) 0.005(7) C86 0.143(11) 0.066(6) 0.072(7) -0.005(6) -0.030(7) -0.032(8) C87 0.062(6) 0.040(4) 0.086(7) 0.002(4) 0.018(5) -0.001(4) C88 0.069(9) 0.098(11) 0.34(3) 0.093(14) 0.021(13) 0.033(8) C89 0.061(8) 0.209(17) 0.125(11) 0.008(12) 0.024(7) 0.031(9) C90 0.059(8) 0.121(12) 0.26(2) -0.071(12) -0.046(10) 0.016(7) C92 0.127(12) 0.040(5) 0.087(8) 0.014(5) 0.016(8) -0.006(7) C93 0.126(11) 0.038(5) 0.076(8) 0.005(5) 0.013(7) -0.004(6) C94 0.171(16) 0.109(10) 0.073(10) -0.007(7) 0.005(10) 0.007(10) C95 0.169(17) 0.132(12) 0.087(11) 0.010(8) 0.036(11) 0.034(11) C96 0.131(13) 0.102(10) 0.106(12) 0.025(8) 0.019(9) 0.013(8) C97 0.150(14) 0.082(8) 0.091(11) 0.001(6) 0.026(10) -0.004(8) C98 0.112(11) 0.074(7) 0.106(11) 0.010(6) 0.018(9) 0.005(7) C99 0.097(9) 0.103(9) 0.119(11) -0.043(8) 0.023(8) -0.026(7) C100 0.065(7) 0.060(5) 0.082(7) -0.018(5) 0.019(5) -0.013(5) C101 0.075(8) 0.079(7) 0.101(9) -0.008(6) -0.013(7) 0.015(6) C102 0.132(13) 0.071(7) 0.084(9) 0.016(6) 0.008(8) -0.002(7) C103 0.114(11) 0.068(7) 0.107(10) -0.002(6) 0.041(9) -0.022(7) C104 0.064(7) 0.072(6) 0.096(8) 0.001(6) 0.009(6) 0.000(5) C105 0.072(7) 0.058(5) 0.066(7) -0.002(4) 0.005(5) -0.003(5) O7 0.098(6) 0.122(6) 0.078(5) 0.021(4) 0.015(4) 0.020(5) N7 0.223(19) 0.138(13) 0.28(2) -0.023(13) 0.086(17) 0.017(12) C91 0.161(19) 0.22(2) 0.23(2) -0.122(19) -0.028(17) 0.085(18) _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 O7 1.897(9) . ? Zn1 N1 1.972(7) . ? Zn1 N5 1.981(6) . ? Zn1 N3 2.000(6) . ? Cl1 O11 1.350(8) . ? Cl1 O9 1.407(6) . ? Cl1 O10 1.411(7) . ? Cl1 O8 1.457(12) . ? Cl2 O12 1.384(9) . ? Cl2 O13 1.403(8) . ? Cl2 O15 1.401(9) . ? Cl2 O14 1.432(7) . ? O1 C7 1.395(8) . ? O1 C43 1.428(9) . ? O2 C14 1.383(9) . ? O2 C49 1.445(11) . ? O3 C21 1.403(8) . ? O3 C51 1.434(9) . ? O4 C28 1.380(9) . ? O4 C57 1.467(11) . ? O5 C35 1.401(9) . ? O5 C59 1.431(10) . ? O6 C42 1.376(9) . ? O6 C65 1.477(11) . ? N1 C44 1.353(9) . ? N1 C46 1.395(10) . ? N2 C44 1.346(9) . ? N2 C45 1.399(10) . ? N2 C47 1.455(10) . ? N3 C52 1.332(9) . ? N3 C54 1.381(10) . ? N4 C52 1.349(9) . ? N4 C53 1.360(10) . ? N4 C55 1.496(9) . ? N5 C60 1.322(9) . ? N5 C62 1.388(10) . ? N6 C60 1.346(10) . ? N6 C61 1.356(11) . ? N6 C63 1.475(12) . ? N8 C92 1.186(16) . ? N9 C99 1.110(16) . ? C1 C2 1.513(10) . ? C1 C41 1.528(11) . ? C1 H1A 0.9758 . ? C1 H1B 0.9783 . ? C2 C7 1.395(9) . ? C2 C3 1.404(10) . ? C3 C4 1.382(10) . ? C3 H3 0.9494 . ? C4 C5 1.409(10) . ? C4 C67 1.528(10) . ? C5 C6 1.395(10) . ? C5 H5 0.9525 . ? C6 C7 1.381(10) . ? C6 C8 1.520(9) . ? C8 C9 1.517(10) . ? C8 H8A 0.9720 . ? C8 H8B 0.9333 . ? C9 C10 1.367(10) . ? C9 C14 1.419(10) . ? C10 C11 1.398(10) . ? C10 H10 0.9717 . ? C11 C12 1.418(11) . ? C11 C71 1.513(12) . ? C12 C13 1.388(11) . ? C12 H12 0.9394 . ? C13 C14 1.393(10) . ? C13 C15 1.522(10) . ? C15 C16 1.488(11) . ? C15 H15A 0.9858 . ? C15 H15B 0.9649 . ? C16 C21 1.397(10) . ? C16 C17 1.403(10) . ? C17 C18 1.370(11) . ? C17 H17 0.9267 . ? C18 C19 1.389(11) . ? C18 C75 1.532(11) . ? C19 C20 1.413(11) . ? C19 H19 0.9646 . ? C20 C21 1.375(11) . ? C20 C22 1.504(11) . ? C22 C23 1.521(11) . ? C22 H22A 0.9721 . ? C22 H22B 0.9572 . ? C23 C24 1.381(11) . ? C23 C28 1.415(10) . ? C24 C25 1.401(11) . ? C24 H24 0.9228 . ? C25 C26 1.396(11) . ? C25 C79 1.516(12) . ? C26 C27 1.379(11) . ? C26 H26 0.8944 . ? C27 C28 1.396(11) . ? C27 C29 1.515(11) . ? C29 C30 1.533(10) . ? C29 H29A 1.0046 . ? C29 H29B 0.9473 . ? C30 C35 1.380(11) . ? C30 C31 1.391(11) . ? C31 C32 1.406(10) . ? C31 H31 0.9414 . ? C32 C33 1.378(11) . ? C32 C83 1.517(11) . ? C33 C34 1.397(11) . ? C33 H33 0.9343 . ? C34 C35 1.401(10) . ? C34 C36 1.495(11) . ? C36 C37 1.508(11) . ? C36 H36A 0.9485 . ? C36 H36B 0.9939 . ? C37 C38 1.378(11) . ? C37 C42 1.395(10) . ? C38 C39 1.390(11) . ? C38 H38 0.9159 . ? C39 C40 1.391(11) . ? C39 C87 1.510(12) . ? C40 C41 1.382(11) . ? C40 H40 0.9493 . ? C41 C42 1.397(10) . ? C43 C44 1.480(10) . ? C43 H43A 0.9650 . ? C43 H43B 0.9479 . ? C45 C46 1.320(11) . ? C45 H45 0.9199 . ? C46 H46 0.9282 . ? C47 C48 1.514(13) . ? C47 H47A 0.9666 . ? C47 H47B 0.9754 . ? C48 H48A 0.9846 . ? C48 H48B 0.9486 . ? C48 H48C 0.9456 . ? C49 C50 1.466(15) . ? C49 H49A 0.9753 . ? C49 H49B 0.9640 . ? C50 H50A 0.9780 . ? C50 H50B 0.9440 . ? C50 H50C 0.9362 . ? C51 C52 1.494(10) . ? C51 H51A 0.9634 . ? C51 H51B 0.9883 . ? C53 C54 1.371(11) . ? C53 H53 0.9401 . ? C54 H54 0.9572 . ? C55 C56 1.502(13) . ? C55 H55A 0.9599 . ? C55 H55B 0.9913 . ? C56 H56A 0.9582 . ? C56 H56B 0.9847 . ? C56 H56C 0.9069 . ? C57 C58 1.399(16) . ? C57 H57A 1.0156 . ? C57 H57B 0.9784 . ? C58 H58A 0.9639 . ? C58 H58B 0.9626 . ? C58 H58C 0.9523 . ? C59 C60 1.500(11) . ? C59 H59A 0.9640 . ? C59 H59B 0.9491 . ? C61 C62 1.340(12) . ? C61 H61 0.9542 . ? C62 H62 0.9118 . ? C63 C64 1.499(15) . ? C63 H63A 0.9786 . ? C63 H63B 0.9604 . ? C64 H64A 0.9652 . ? C64 H64B 0.9729 . ? C64 H64C 0.9436 . ? C65 C66 1.390(19) . ? C65 H65A 0.9437 . ? C65 H65B 0.9354 . ? C66 H66A 0.9732 . ? C66 H66B 0.9734 . ? C66 H66C 0.8840 . ? C67 C70 1.520(13) . ? C67 C69 1.527(13) . ? C67 C68 1.547(11) . ? C68 H68A 0.9391 . ? C68 H68B 0.9196 . ? C68 H68C 1.0115 . ? C69 H69A 0.9654 . ? C69 H69B 0.9799 . ? C69 H69C 0.9634 . ? C70 H70A 0.9883 . ? C70 H70B 0.9633 . ? C70 H70C 0.9222 . ? C71 C72 1.525(14) . ? C71 C73 1.530(14) . ? C71 C74 1.540(13) . ? C72 H72A 0.9431 . ? C72 H72B 0.9887 . ? C72 H72C 0.9511 . ? C73 H73A 0.9646 . ? C73 H73B 0.9797 . ? C73 H73C 0.9142 . ? C74 H74A 1.0181 . ? C74 H74B 0.9472 . ? C74 H74C 0.9349 . ? C75 C77 1.392(18) . ? C75 C78 1.487(19) . ? C75 C76 1.52(2) . ? C76 H76A 0.9788 . ? C76 H76B 0.9541 . ? C76 H76C 0.9525 . ? C77 H77A 0.9389 . ? C77 H77B 0.9658 . ? C77 H77C 1.0706 . ? C78 H78A 0.9388 . ? C78 H78B 0.9830 . ? C78 H78C 0.9699 . ? C79 C80 1.511(14) . ? C79 C81 1.538(12) . ? C79 C82 1.545(13) . ? C80 H80A 0.9629 . ? C80 H80B 0.9408 . ? C80 H80C 0.9758 . ? C81 H81A 0.9529 . ? C81 H81B 1.0132 . ? C81 H81C 0.9355 . ? C82 H82A 0.9427 . ? C82 H82B 0.9889 . ? C82 H82C 0.9772 . ? C83 C85 1.518(14) . ? C83 C86 1.529(14) . ? C83 C84 1.543(16) . ? C84 H84A 1.0318 . ? C84 H84B 0.9185 . ? C84 H84C 0.9650 . ? C85 H85A 0.9818 . ? C85 H85B 0.9763 . ? C85 H85C 0.9731 . ? C86 H86A 0.9973 . ? C86 H86B 0.9548 . ? C86 H86C 0.9397 . ? C87 C90 1.477(16) . ? C87 C88 1.494(15) . ? C87 C89 1.559(17) . ? C88 H88A 0.9218 . ? C88 H88B 0.9504 . ? C88 H88C 0.9956 . ? C89 H89A 0.9523 . ? C89 H89B 1.0020 . ? C89 H89C 0.9933 . ? C90 H90A 0.9486 . ? C90 H90B 0.9424 . ? C90 H90C 1.0064 . ? C92 C93 1.391(18) . ? C93 C94 1.384(18) . ? C93 C98 1.394(17) . ? C94 C95 1.35(2) . ? C94 H94 0.8419 . ? C95 C96 1.40(2) . ? C95 H95 1.0655 . ? C96 C97 1.377(19) . ? C96 H96 0.9515 . ? C97 C98 1.381(19) . ? C97 H97 0.9163 . ? C98 H98 0.8566 . ? C99 C100 1.467(18) . ? C100 C105 1.372(14) . ? C100 C101 1.384(15) . ? C101 C102 1.378(18) . ? C101 H101 0.9281 . ? C102 C103 1.350(18) . ? C102 H102 0.9439 . ? C103 C104 1.384(17) . ? C103 H103 0.9089 . ? C104 C105 1.361(14) . ? C104 H104 0.9121 . ? C105 H105 0.9401 . ? O7 C91 1.202(11) . ? N7 C91 1.238(13) . ? N7 H7A 0.8600 . ? N7 H7B 0.8600 . ? C91 H91 0.9300 . ? 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 O7 Zn1 N1 105.2(3) . . ? O7 Zn1 N5 107.3(3) . . ? N1 Zn1 N5 116.6(2) . . ? O7 Zn1 N3 110.7(3) . . ? N1 Zn1 N3 105.8(2) . . ? N5 Zn1 N3 111.1(2) . . ? O11 Cl1 O9 112.5(6) . . ? O11 Cl1 O10 113.1(6) . . ? O9 Cl1 O10 109.5(5) . . ? O11 Cl1 O8 106.2(9) . . ? O9 Cl1 O8 105.4(7) . . ? O10 Cl1 O8 109.8(6) . . ? O12 Cl2 O13 110.7(6) . . ? O12 Cl2 O15 113.2(7) . . ? O13 Cl2 O15 109.0(6) . . ? O12 Cl2 O14 107.2(6) . . ? O13 Cl2 O14 107.7(5) . . ? O15 Cl2 O14 108.7(5) . . ? C7 O1 C43 120.0(5) . . ? C14 O2 C49 114.3(6) . . ? C21 O3 C51 118.2(5) . . ? C28 O4 C57 112.1(6) . . ? C35 O5 C59 116.4(6) . . ? C42 O6 C65 113.5(8) . . ? C44 N1 C46 104.7(6) . . ? C44 N1 Zn1 131.3(5) . . ? C46 N1 Zn1 123.5(5) . . ? C44 N2 C45 108.0(6) . . ? C44 N2 C47 127.4(7) . . ? C45 N2 C47 124.5(7) . . ? C52 N3 C54 105.8(6) . . ? C52 N3 Zn1 131.3(5) . . ? C54 N3 Zn1 122.7(5) . . ? C52 N4 C53 107.9(6) . . ? C52 N4 C55 126.3(7) . . ? C53 N4 C55 125.6(6) . . ? C60 N5 C62 105.5(6) . . ? C60 N5 Zn1 129.4(5) . . ? C62 N5 Zn1 125.1(5) . . ? C60 N6 C61 108.0(7) . . ? C60 N6 C63 127.6(9) . . ? C61 N6 C63 124.3(8) . . ? C2 C1 C41 113.3(6) . . ? C2 C1 H1A 109.8 . . ? C41 C1 H1A 108.4 . . ? C2 C1 H1B 109.9 . . ? C41 C1 H1B 108.6 . . ? H1A C1 H1B 106.6 . . ? C7 C2 C3 117.8(7) . . ? C7 C2 C1 122.2(6) . . ? C3 C2 C1 120.0(6) . . ? C4 C3 C2 123.0(6) . . ? C4 C3 H3 117.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 116.6(7) . . ? C3 C4 C67 123.5(6) . . ? C5 C4 C67 119.9(6) . . ? C6 C5 C4 122.2(7) . . ? C6 C5 H5 118.0 . . ? C4 C5 H5 119.7 . . ? C7 C6 C5 118.6(6) . . ? C7 C6 C8 120.7(6) . . ? C5 C6 C8 120.7(7) . . ? C6 C7 C2 121.6(7) . . ? C6 C7 O1 117.5(6) . . ? C2 C7 O1 120.8(6) . . ? C9 C8 C6 115.6(6) . . ? C9 C8 H8A 107.7 . . ? C6 C8 H8A 107.0 . . ? C9 C8 H8B 108.5 . . ? C6 C8 H8B 107.6 . . ? H8A C8 H8B 110.4 . . ? C10 C9 C14 118.2(6) . . ? C10 C9 C8 123.7(6) . . ? C14 C9 C8 118.1(6) . . ? C9 C10 C11 123.8(6) . . ? C9 C10 H10 123.7 . . ? C11 C10 H10 112.5 . . ? C10 C11 C12 116.0(7) . . ? C10 C11 C71 120.6(7) . . ? C12 C11 C71 123.3(7) . . ? C13 C12 C11 122.4(6) . . ? C13 C12 H12 119.1 . . ? C11 C12 H12 118.5 . . ? C12 C13 C14 118.7(6) . . ? C12 C13 C15 120.7(6) . . ? C14 C13 C15 120.5(7) . . ? O2 C14 C13 119.5(6) . . ? O2 C14 C9 119.5(6) . . ? C13 C14 C9 120.7(7) . . ? C16 C15 C13 114.3(6) . . ? C16 C15 H15A 110.0 . . ? C13 C15 H15A 107.8 . . ? C16 C15 H15B 110.0 . . ? C13 C15 H15B 107.8 . . ? H15A C15 H15B 106.7 . . ? C21 C16 C17 116.1(7) . . ? C21 C16 C15 123.2(6) . . ? C17 C16 C15 120.7(6) . . ? C18 C17 C16 124.5(7) . . ? C18 C17 H17 118.4 . . ? C16 C17 H17 117.0 . . ? C17 C18 C19 117.0(7) . . ? C17 C18 C75 121.9(8) . . ? C19 C18 C75 121.1(8) . . ? C18 C19 C20 121.4(7) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.2 . . ? C21 C20 C19 118.7(7) . . ? C21 C20 C22 122.6(7) . . ? C19 C20 C22 118.7(7) . . ? C20 C21 C16 122.2(6) . . ? C20 C21 O3 118.6(6) . . ? C16 C21 O3 119.1(6) . . ? C20 C22 C23 115.9(7) . . ? C20 C22 H22A 107.8 . . ? C23 C22 H22A 108.1 . . ? C20 C22 H22B 108.2 . . ? C23 C22 H22B 108.3 . . ? H22A C22 H22B 108.3 . . ? C24 C23 C28 118.6(7) . . ? C24 C23 C22 123.7(7) . . ? C28 C23 C22 117.7(7) . . ? C23 C24 C25 123.0(7) . . ? C23 C24 H24 119.2 . . ? C25 C24 H24 117.8 . . ? C26 C25 C24 115.7(7) . . ? C26 C25 C79 124.5(7) . . ? C24 C25 C79 119.8(7) . . ? C27 C26 C25 124.2(7) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 116.0 . . ? C26 C27 C28 118.1(7) . . ? C26 C27 C29 121.8(7) . . ? C28 C27 C29 120.1(7) . . ? O4 C28 C27 121.4(7) . . ? O4 C28 C23 118.2(7) . . ? C27 C28 C23 120.3(8) . . ? C27 C29 C30 114.6(6) . . ? C27 C29 H29A 108.9 . . ? C30 C29 H29A 107.3 . . ? C27 C29 H29B 110.3 . . ? C30 C29 H29B 108.7 . . ? H29A C29 H29B 106.8 . . ? C35 C30 C31 119.0(7) . . ? C35 C30 C29 121.4(7) . . ? C31 C30 C29 119.6(7) . . ? C30 C31 C32 121.8(7) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 118.4 . . ? C33 C32 C31 117.0(7) . . ? C33 C32 C83 119.9(7) . . ? C31 C32 C83 123.1(7) . . ? C32 C33 C34 123.3(7) . . ? C32 C33 H33 117.5 . . ? C34 C33 H33 119.2 . . ? C33 C34 C35 117.5(7) . . ? C33 C34 C36 119.3(7) . . ? C35 C34 C36 123.1(7) . . ? C30 C35 C34 121.4(7) . . ? C30 C35 O5 119.2(6) . . ? C34 C35 O5 119.4(7) . . ? C34 C36 C37 115.3(7) . . ? C34 C36 H36A 108.5 . . ? C37 C36 H36A 109.6 . . ? C34 C36 H36B 107.4 . . ? C37 C36 H36B 108.5 . . ? H36A C36 H36B 107.3 . . ? C38 C37 C42 118.0(7) . . ? C38 C37 C36 123.1(7) . . ? C42 C37 C36 118.8(7) . . ? C37 C38 C39 123.5(7) . . ? C37 C38 H38 117.6 . . ? C39 C38 H38 118.8 . . ? C38 C39 C40 116.8(8) . . ? C38 C39 C87 121.7(8) . . ? C40 C39 C87 121.6(7) . . ? C41 C40 C39 122.0(7) . . ? C41 C40 H40 118.4 . . ? C39 C40 H40 119.5 . . ? C40 C41 C42 119.2(7) . . ? C40 C41 C1 120.8(7) . . ? C42 C41 C1 119.9(7) . . ? O6 C42 C37 117.8(6) . . ? O6 C42 C41 121.7(7) . . ? C37 C42 C41 120.3(7) . . ? O1 C43 C44 111.4(6) . . ? O1 C43 H43A 108.6 . . ? C44 C43 H43A 108.8 . . ? O1 C43 H43B 108.7 . . ? C44 C43 H43B 109.1 . . ? H43A C43 H43B 110.1 . . ? N2 C44 N1 110.1(6) . . ? N2 C44 C43 126.7(6) . . ? N1 C44 C43 123.2(6) . . ? C46 C45 N2 105.9(7) . . ? C46 C45 H45 128.0 . . ? N2 C45 H45 126.1 . . ? C45 C46 N1 111.4(7) . . ? C45 C46 H46 124.0 . . ? N1 C46 H46 124.6 . . ? N2 C47 C48 112.0(7) . . ? N2 C47 H47A 108.5 . . ? C48 C47 H47A 110.3 . . ? N2 C47 H47B 108.2 . . ? C48 C47 H47B 110.0 . . ? H47A C47 H47B 107.7 . . ? C47 C48 H48A 108.9 . . ? C47 C48 H48B 109.3 . . ? H48A C48 H48B 108.5 . . ? C47 C48 H48C 109.6 . . ? H48A C48 H48C 108.7 . . ? H48B C48 H48C 111.8 . . ? O2 C49 C50 110.1(9) . . ? O2 C49 H49A 111.9 . . ? C50 C49 H49A 107.0 . . ? O2 C49 H49B 112.3 . . ? C50 C49 H49B 107.1 . . ? H49A C49 H49B 108.1 . . ? C49 C50 H50A 107.6 . . ? C49 C50 H50B 107.9 . . ? H50A C50 H50B 109.3 . . ? C49 C50 H50C 108.8 . . ? H50A C50 H50C 110.0 . . ? H50B C50 H50C 113.1 . . ? O3 C51 C52 113.6(6) . . ? O3 C51 H51A 108.1 . . ? C52 C51 H51A 110.5 . . ? O3 C51 H51B 107.7 . . ? C52 C51 H51B 109.9 . . ? H51A C51 H51B 106.7 . . ? N3 C52 N4 110.7(6) . . ? N3 C52 C51 123.6(6) . . ? N4 C52 C51 125.5(6) . . ? N4 C53 C54 106.5(7) . . ? N4 C53 H53 126.5 . . ? C54 C53 H53 127.0 . . ? C53 C54 N3 109.0(7) . . ? C53 C54 H54 125.6 . . ? N3 C54 H54 125.4 . . ? N4 C55 C56 112.0(7) . . ? N4 C55 H55A 109.3 . . ? C56 C55 H55A 109.7 . . ? N4 C55 H55B 108.9 . . ? C56 C55 H55B 109.8 . . ? H55A C55 H55B 107.1 . . ? C55 C56 H56A 107.7 . . ? C55 C56 H56B 106.7 . . ? H56A C56 H56B 107.5 . . ? C55 C56 H56C 108.0 . . ? H56A C56 H56C 114.5 . . ? H56B C56 H56C 112.0 . . ? C58 C57 O4 112.8(9) . . ? C58 C57 H57A 109.4 . . ? O4 C57 H57A 108.0 . . ? C58 C57 H57B 112.3 . . ? O4 C57 H57B 110.3 . . ? H57A C57 H57B 103.4 . . ? C57 C58 H58A 108.8 . . ? C57 C58 H58B 108.5 . . ? H58A C58 H58B 108.8 . . ? C57 C58 H58C 111.1 . . ? H58A C58 H58C 109.8 . . ? H58B C58 H58C 109.8 . . ? O5 C59 C60 111.6(6) . . ? O5 C59 H59A 110.1 . . ? C60 C59 H59A 107.1 . . ? O5 C59 H59B 110.3 . . ? C60 C59 H59B 107.4 . . ? H59A C59 H59B 110.2 . . ? N5 C60 N6 110.4(7) . . ? N5 C60 C59 123.2(7) . . ? N6 C60 C59 126.2(7) . . ? C62 C61 N6 106.7(7) . . ? C62 C61 H61 126.6 . . ? N6 C61 H61 126.5 . . ? C61 C62 N5 109.4(7) . . ? C61 C62 H62 127.9 . . ? N5 C62 H62 122.6 . . ? N6 C63 C64 112.1(9) . . ? N6 C63 H63A 109.2 . . ? C64 C63 H63A 109.4 . . ? N6 C63 H63B 109.7 . . ? C64 C63 H63B 108.4 . . ? H63A C63 H63B 107.8 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 108.3 . . ? H64A C64 H64B 108.0 . . ? C63 C64 H64C 110.8 . . ? H64A C64 H64C 110.5 . . ? H64B C64 H64C 109.7 . . ? C66 C65 O6 113.0(11) . . ? C66 C65 H65A 105.8 . . ? O6 C65 H65A 109.3 . . ? C66 C65 H65B 107.3 . . ? O6 C65 H65B 108.8 . . ? H65A C65 H65B 112.7 . . ? C65 C66 H66A 105.4 . . ? C65 C66 H66B 104.8 . . ? H66A C66 H66B 107.3 . . ? C65 C66 H66C 108.4 . . ? H66A C66 H66C 115.1 . . ? H66B C66 H66C 115.0 . . ? C70 C67 C69 109.5(8) . . ? C70 C67 C4 110.9(7) . . ? C69 C67 C4 109.1(7) . . ? C70 C67 C68 107.3(7) . . ? C69 C67 C68 108.3(8) . . ? C4 C67 C68 111.8(7) . . ? C67 C68 H68A 108.6 . . ? C67 C68 H68B 109.8 . . ? H68A C68 H68B 115.1 . . ? C67 C68 H68C 107.7 . . ? H68A C68 H68C 106.8 . . ? H68B C68 H68C 108.7 . . ? C67 C69 H69A 111.0 . . ? C67 C69 H69B 111.1 . . ? H69A C69 H69B 107.5 . . ? C67 C69 H69C 110.8 . . ? H69A C69 H69C 108.7 . . ? H69B C69 H69C 107.5 . . ? C67 C70 H70A 108.3 . . ? C67 C70 H70B 108.9 . . ? H70A C70 H70B 107.0 . . ? C67 C70 H70C 109.7 . . ? H70A C70 H70C 110.3 . . ? H70B C70 H70C 112.6 . . ? C11 C71 C72 108.5(8) . . ? C11 C71 C73 109.3(8) . . ? C72 C71 C73 111.2(10) . . ? C11 C71 C74 111.8(7) . . ? C72 C71 C74 108.6(10) . . ? C73 C71 C74 107.5(9) . . ? C71 C72 H72A 110.4 . . ? C71 C72 H72B 108.7 . . ? H72A C72 H72B 108.5 . . ? C71 C72 H72C 109.6 . . ? H72A C72 H72C 111.7 . . ? H72B C72 H72C 107.9 . . ? C71 C73 H73A 107.2 . . ? C71 C73 H73B 107.2 . . ? H73A C73 H73B 107.4 . . ? C71 C73 H73C 110.0 . . ? H73A C73 H73C 113.1 . . ? H73B C73 H73C 111.7 . . ? C71 C74 H74A 109.2 . . ? C71 C74 H74B 110.7 . . ? H74A C74 H74B 105.8 . . ? C71 C74 H74C 111.3 . . ? H74A C74 H74C 106.8 . . ? H74B C74 H74C 112.8 . . ? C77 C75 C78 111.8(19) . . ? C77 C75 C76 109(2) . . ? C78 C75 C76 102.8(17) . . ? C77 C75 C18 112.6(9) . . ? C78 C75 C18 108.1(8) . . ? C76 C75 C18 112.4(10) . . ? C75 C76 H76A 109.2 . . ? C75 C76 H76B 109.6 . . ? H76A C76 H76B 108.3 . . ? C75 C76 H76C 110.7 . . ? H76A C76 H76C 108.4 . . ? H76B C76 H76C 110.6 . . ? C75 C77 H77A 115.7 . . ? C75 C77 H77B 115.7 . . ? H77A C77 H77B 111.0 . . ? C75 C77 H77C 109.6 . . ? H77A C77 H77C 102.4 . . ? H77B C77 H77C 100.6 . . ? C75 C78 H78A 110.7 . . ? C75 C78 H78B 109.8 . . ? H78A C78 H78B 109.3 . . ? C75 C78 H78C 109.8 . . ? H78A C78 H78C 110.3 . . ? H78B C78 H78C 106.9 . . ? C80 C79 C25 110.5(7) . . ? C80 C79 C81 108.3(8) . . ? C25 C79 C81 109.5(7) . . ? C80 C79 C82 108.8(8) . . ? C25 C79 C82 113.1(7) . . ? C81 C79 C82 106.5(8) . . ? C79 C80 H80A 108.9 . . ? C79 C80 H80B 110.1 . . ? H80A C80 H80B 111.0 . . ? C79 C80 H80C 108.9 . . ? H80A C80 H80C 108.0 . . ? H80B C80 H80C 109.8 . . ? C79 C81 H81A 111.0 . . ? C79 C81 H81B 109.7 . . ? H81A C81 H81B 105.7 . . ? C79 C81 H81C 111.0 . . ? H81A C81 H81C 112.2 . . ? H81B C81 H81C 107.0 . . ? C79 C82 H82A 111.9 . . ? C79 C82 H82B 110.5 . . ? H82A C82 H82B 108.5 . . ? C79 C82 H82C 110.7 . . ? H82A C82 H82C 109.4 . . ? H82B C82 H82C 105.7 . . ? C32 C83 C85 109.4(8) . . ? C32 C83 C86 112.6(7) . . ? C85 C83 C86 108.1(10) . . ? C32 C83 C84 109.4(8) . . ? C85 C83 C84 108.7(10) . . ? C86 C83 C84 108.6(9) . . ? C83 C84 H84A 109.4 . . ? C83 C84 H84B 112.4 . . ? H84A C84 H84B 106.8 . . ? C83 C84 H84C 111.9 . . ? H84A C84 H84C 103.3 . . ? H84B C84 H84C 112.5 . . ? C83 C85 H85A 111.9 . . ? C83 C85 H85B 112.2 . . ? H85A C85 H85B 106.2 . . ? C83 C85 H85C 112.3 . . ? H85A C85 H85C 106.7 . . ? H85B C85 H85C 107.1 . . ? C83 C86 H86A 109.4 . . ? C83 C86 H86B 110.2 . . ? H86A C86 H86B 106.7 . . ? C83 C86 H86C 110.8 . . ? H86A C86 H86C 108.1 . . ? H86B C86 H86C 111.5 . . ? C90 C87 C88 114.7(16) . . ? C90 C87 C39 110.8(8) . . ? C88 C87 C39 109.5(8) . . ? C90 C87 C89 104.7(14) . . ? C88 C87 C89 105.8(14) . . ? C39 C87 C89 111.2(9) . . ? C87 C88 H88A 110.7 . . ? C87 C88 H88B 108.1 . . ? H88A C88 H88B 113.6 . . ? C87 C88 H88C 107.3 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 107.2 . . ? C87 C89 H89A 112.9 . . ? C87 C89 H89B 112.7 . . ? H89A C89 H89B 106.7 . . ? C87 C89 H89C 113.0 . . ? H89A C89 H89C 107.5 . . ? H89B C89 H89C 103.5 . . ? C87 C90 H90A 110.4 . . ? C87 C90 H90B 110.6 . . ? H90A C90 H90B 112.0 . . ? C87 C90 H90C 110.1 . . ? H90A C90 H90C 106.5 . . ? H90B C90 H90C 107.0 . . ? N8 C92 C93 179.4(13) . . ? C94 C93 C92 120.2(13) . . ? C94 C93 C98 120.1(14) . . ? C92 C93 C98 119.7(12) . . ? C95 C94 C93 120.5(14) . . ? C95 C94 H94 122.5 . . ? C93 C94 H94 116.4 . . ? C94 C95 C96 120.6(14) . . ? C94 C95 H95 111.3 . . ? C96 C95 H95 127.9 . . ? C97 C96 C95 118.9(16) . . ? C97 C96 H96 117.0 . . ? C95 C96 H96 124.0 . . ? C98 C97 C96 121.3(15) . . ? C98 C97 H97 119.2 . . ? C96 C97 H97 119.5 . . ? C97 C98 C93 118.5(14) . . ? C97 C98 H98 125.7 . . ? C93 C98 H98 115.7 . . ? N9 C99 C100 177.9(17) . . ? C105 C100 C101 120.9(10) . . ? C105 C100 C99 118.9(11) . . ? C101 C100 C99 120.3(11) . . ? C102 C101 C100 117.3(11) . . ? C102 C101 H101 121.1 . . ? C100 C101 H101 121.6 . . ? C103 C102 C101 122.5(12) . . ? C103 C102 H102 121.5 . . ? C101 C102 H102 115.9 . . ? C102 C103 C104 119.3(11) . . ? C102 C103 H103 125.1 . . ? C104 C103 H103 115.5 . . ? C105 C104 C103 119.7(10) . . ? C105 C104 H104 123.6 . . ? C103 C104 H104 116.7 . . ? C104 C105 C100 120.3(10) . . ? C104 C105 H105 119.3 . . ? C100 C105 H105 120.5 . . ? C91 O7 Zn1 169.6(10) . . ? C91 N7 H7A 120.0 . . ? C91 N7 H7B 120.0 . . ? H7A N7 H7B 120.0 . . ? O7 C91 N7 131.6(8) . . ? O7 C91 H91 114.2 . . ? N7 C91 H91 114.2 . . ?