# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author_name 'Dr. Sankar Prasad Rath' _publ_contact_author_address ;Department of Chemistry Indian Institute of Technology Kanpur Kanpur-208016 INDIA ; _publ_contact_author_email sprath@iitk.ac.in _publ_contact_author_phone 91-512-2597251 _publ_contact_author_fax 91-512-2597436 loop_ _publ_author_address ;Department of Chemistry Indian Institute of Technology Kanpur Kanpur-208016 INDIA ; _publ_author_name S.P.Rath data_29decc _database_code_depnum_ccdc_archive 'CCDC 863932' #TrackingRef '29decc.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 1.DPEA _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H96 Cl6 N10 O Zn2' _chemical_formula_weight 1701.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 25.188(5) _cell_length_b 14.481(3) _cell_length_c 23.119(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.694(3) _cell_angle_gamma 90.00 _cell_volume 8257(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 28.0 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3552 _exptl_absorpt_coefficient_mu 0.830 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8186 _exptl_absorpt_correction_T_max 0.8843 _exptl_absorpt_process_details 'SADABS 2.05 (Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23064 _diffrn_reflns_av_R_equivalents 0.0583 _diffrn_reflns_av_sigmaI/netI 0.1308 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 26.50 _reflns_number_total 15953 _reflns_number_gt 9613 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXL 5.1, XP (Sheldrick, 1994)' _computing_publication_material SHELXS-97 _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^)+(0.0948P)^2^+4.0131P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(2) _refine_ls_number_reflns 15953 _refine_ls_number_parameters 1017 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1377 _refine_ls_R_factor_gt 0.0785 _refine_ls_wR_factor_ref 0.2128 _refine_ls_wR_factor_gt 0.1722 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.002 _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 0.09459(3) 0.03680(6) -0.38526(4) 0.0272(3) Uani 1 1 d . . . Zn2 Zn -0.08368(3) -1.03498(6) -1.10903(4) 0.0271(3) Uani 1 1 d . . . O1 O 0.0000 0.3684(6) -0.5000 0.029(2) Uani 1 2 d S . . O2 O 0.0000 -1.3712(6) -1.0000 0.030(2) Uani 1 2 d S . . N1 N 0.0272(3) 0.1081(5) -0.3736(3) 0.0280(18) Uani 1 1 d . . . N2 N 0.0745(2) -0.0687(5) -0.3340(3) 0.0281(18) Uani 1 1 d . . . N3 N 0.1693(2) -0.0240(5) -0.3780(3) 0.0280(17) Uani 1 1 d . . . N4 N 0.1241(3) 0.1592(5) -0.4103(4) 0.0319(19) Uani 1 1 d . . . N5 N 0.0574(3) -0.0143(5) -0.4743(4) 0.037(2) Uani 1 1 d . . . H5A H 0.0354 0.0312 -0.4940 0.045 Uiso 1 1 calc R . . H5C H 0.0845 -0.0250 -0.4948 0.045 Uiso 1 1 calc R . . N1A N -0.1164(3) -1.1608(5) -1.0893(4) 0.0315(19) Uani 1 1 d . . . N2A N -0.1597(2) -0.9760(6) -1.1185(4) 0.0312(19) Uani 1 1 d . . . N3A N -0.0625(2) -0.9274(5) -1.1593(3) 0.0283(18) Uani 1 1 d . . . N4A N -0.0166(2) -1.1078(5) -1.1212(3) 0.0238(17) Uani 1 1 d . . . N5A N -0.0583(3) -0.9950(5) -1.0142(3) 0.0297(18) Uani 1 1 d . . . H5AA H -0.0898 -0.9926 -0.9999 0.036 Uiso 1 1 calc R . . H5AC H -0.0392 -1.0448 -0.9960 0.036 Uiso 1 1 calc R . . C1 C 0.0127(3) 0.1975(6) -0.3893(4) 0.027(2) Uani 1 1 d . . . C2 C -0.0441(3) 0.2101(6) -0.3879(4) 0.030(2) Uani 1 1 d . . . C3 C -0.0626(3) 0.1321(7) -0.3669(4) 0.030(2) Uani 1 1 d . . . C4 C -0.0164(3) 0.0678(7) -0.3578(5) 0.034(2) Uani 1 1 d . . . C5 C -0.0165(3) -0.0184(7) -0.3301(4) 0.030(2) Uani 1 1 d . . . H5B H -0.0492 -0.0362 -0.3187 0.036 Uiso 1 1 calc R . . C6 C 0.0258(3) -0.0791(7) -0.3179(4) 0.031(2) Uani 1 1 d . . . C7 C 0.0248(3) -0.1659(7) -0.2866(4) 0.030(2) Uani 1 1 d . . . C8 C 0.0738(3) -0.2091(6) -0.2853(4) 0.030(2) Uani 1 1 d . . . C9 C 0.1039(3) -0.1477(6) -0.3157(4) 0.029(2) Uani 1 1 d . . . C10 C 0.1549(3) -0.1643(7) -0.3269(4) 0.035(2) Uani 1 1 d . . . H10A H 0.1712 -0.2213 -0.3127 0.042 Uiso 1 1 calc R . . C11 C 0.1851(3) -0.1080(7) -0.3561(5) 0.035(2) Uani 1 1 d . . . C12 C 0.2384(3) -0.1307(7) -0.3664(5) 0.038(2) Uani 1 1 d . . . C13 C 0.2558(3) -0.0544(7) -0.3933(5) 0.040(3) Uani 1 1 d . . . C14 C 0.2116(3) 0.0116(6) -0.4006(5) 0.036(2) Uani 1 1 d . . . C15 C 0.2129(4) 0.1019(7) -0.4213(5) 0.043(3) Uani 1 1 d . . . H15A H 0.2441 0.1177 -0.4365 0.052 Uiso 1 1 calc R . . C16 C 0.1754(3) 0.1711(7) -0.4228(5) 0.036(2) Uani 1 1 d . . . C17 C 0.1843(4) 0.2655(7) -0.4362(5) 0.040(3) Uani 1 1 d . . . C18 C 0.1409(3) 0.3141(7) -0.4262(5) 0.036(3) Uani 1 1 d . . . C19 C 0.1018(3) 0.2473(7) -0.4122(4) 0.026(2) Uani 1 1 d . . . C20 C 0.0491(3) 0.2644(6) -0.4031(4) 0.025(2) Uani 1 1 d . . . C21 C -0.0803(3) 0.2920(7) -0.4070(5) 0.035(2) Uani 1 1 d . . . H21A H -0.1173 0.2774 -0.4028 0.052 Uiso 1 1 calc R . . H21B H -0.0802 0.3065 -0.4484 0.052 Uiso 1 1 calc R . . H21C H -0.0669 0.3454 -0.3822 0.052 Uiso 1 1 calc R . . C22 C -0.1172(3) 0.1083(7) -0.3587(5) 0.039(3) Uani 1 1 d . . . H22A H -0.1351 0.1652 -0.3485 0.046 Uiso 1 1 calc R . . H22B H -0.1139 0.0655 -0.3247 0.046 Uiso 1 1 calc R . . C23 C -0.1523(4) 0.0652(9) -0.4104(6) 0.064(4) Uani 1 1 d . . . H23A H -0.1884 0.0547 -0.4021 0.095 Uiso 1 1 calc R . . H23B H -0.1365 0.0061 -0.4190 0.095 Uiso 1 1 calc R . . H23C H -0.1551 0.1062 -0.4447 0.095 Uiso 1 1 calc R . . C24 C -0.0231(4) -0.1995(7) -0.2617(4) 0.035(2) Uani 1 1 d . . . H24A H -0.0096 -0.2437 -0.2295 0.042 Uiso 1 1 calc R . . H24B H -0.0386 -0.1461 -0.2442 0.042 Uiso 1 1 calc R . . C25 C -0.0676(4) -0.2450(9) -0.3051(5) 0.049(3) Uani 1 1 d . . . H25A H -0.0954 -0.2678 -0.2844 0.074 Uiso 1 1 calc R . . H25B H -0.0528 -0.2969 -0.3239 0.074 Uiso 1 1 calc R . . H25C H -0.0839 -0.2002 -0.3353 0.074 Uiso 1 1 calc R . . C26 C 0.0924(4) -0.2985(8) -0.2580(5) 0.042(3) Uani 1 1 d . . . H26A H 0.0646 -0.3240 -0.2385 0.063 Uiso 1 1 calc R . . H26B H 0.1261 -0.2895 -0.2288 0.063 Uiso 1 1 calc R . . H26C H 0.0989 -0.3415 -0.2886 0.063 Uiso 1 1 calc R . . C27 C 0.2688(4) -0.2170(8) -0.3480(7) 0.067(4) Uani 1 1 d . . . H27A H 0.3055 -0.2118 -0.3559 0.101 Uiso 1 1 calc R . . H27B H 0.2500 -0.2691 -0.3704 0.101 Uiso 1 1 calc R . . H27C H 0.2709 -0.2272 -0.3057 0.101 Uiso 1 1 calc R . . C28 C 0.3105(4) -0.0357(10) -0.4090(6) 0.063(4) Uani 1 1 d . . . H28A H 0.3053 0.0026 -0.4451 0.076 Uiso 1 1 calc R . . H28B H 0.3271 -0.0949 -0.4173 0.076 Uiso 1 1 calc R . . C29 C 0.3486(4) 0.0143(10) -0.3586(7) 0.081(5) Uani 1 1 d . . . H29A H 0.3853 0.0156 -0.3667 0.121 Uiso 1 1 calc R . . H29B H 0.3490 -0.0185 -0.3214 0.121 Uiso 1 1 calc R . . H29C H 0.3357 0.0776 -0.3554 0.121 Uiso 1 1 calc R . . C30 C 0.2351(3) 0.3015(8) -0.4536(6) 0.055(4) Uani 1 1 d . . . H30A H 0.2495 0.2540 -0.4771 0.067 Uiso 1 1 calc R . . H30B H 0.2262 0.3571 -0.4786 0.067 Uiso 1 1 calc R . . C31 C 0.2769(5) 0.3250(11) -0.4015(7) 0.082(5) Uani 1 1 d . . . H31A H 0.3091 0.3485 -0.4143 0.123 Uiso 1 1 calc R . . H31B H 0.2865 0.2698 -0.3772 0.123 Uiso 1 1 calc R . . H31C H 0.2629 0.3725 -0.3783 0.123 Uiso 1 1 calc R . . C32 C 0.1361(4) 0.4191(8) -0.4310(6) 0.045(3) Uani 1 1 d . . . H32A H 0.1701 0.4450 -0.4380 0.068 Uiso 1 1 calc R . . H32B H 0.1285 0.4442 -0.3941 0.068 Uiso 1 1 calc R . . H32C H 0.1065 0.4355 -0.4639 0.068 Uiso 1 1 calc R . . C33 C 0.0320(3) 0.3621(6) -0.3977(4) 0.026(2) Uani 1 1 d . . . C34 C 0.0385(4) 0.4024(7) -0.3437(5) 0.040(3) Uani 1 1 d . . . H34A H 0.0564 0.3693 -0.3098 0.048 Uiso 1 1 calc R . . C35 C 0.0193(4) 0.4917(7) -0.3369(5) 0.040(3) Uani 1 1 d . . . H35A H 0.0247 0.5187 -0.2987 0.047 Uiso 1 1 calc R . . C36 C -0.0069(3) 0.5398(8) -0.3842(5) 0.039(2) Uani 1 1 d . . . H36A H -0.0204 0.6001 -0.3794 0.047 Uiso 1 1 calc R . . C37 C -0.0140(3) 0.5005(6) -0.4395(5) 0.031(2) Uani 1 1 d . . . H37A H -0.0327 0.5335 -0.4730 0.038 Uiso 1 1 calc R . . C38 C 0.0060(3) 0.4135(6) -0.4465(4) 0.022(2) Uani 1 1 d . . . C39 C 0.0250(3) -0.0998(6) -0.4750(4) 0.0310(19) Uani 1 1 d . . . H39A H 0.0123 -0.1029 -0.4368 0.037 Uiso 1 1 calc R . . C40 C 0.0600(3) -0.1836(6) -0.4784(5) 0.033(2) Uani 1 1 d . . . C41 C 0.0879(3) -0.1925(7) -0.5240(5) 0.038(2) Uani 1 1 d . . . H41A H 0.0854 -0.1451 -0.5528 0.046 Uiso 1 1 calc R . . C42 C 0.1193(4) -0.2699(8) -0.5278(5) 0.048(3) Uani 1 1 d . . . H42A H 0.1380 -0.2756 -0.5594 0.057 Uiso 1 1 calc R . . C43 C 0.1236(4) -0.3393(8) -0.4855(5) 0.043(3) Uani 1 1 d . . . H43A H 0.1461 -0.3914 -0.4870 0.052 Uiso 1 1 calc R . . C44 C 0.0940(4) -0.3306(8) -0.4411(5) 0.047(3) Uani 1 1 d . . . H44A H 0.0955 -0.3783 -0.4126 0.056 Uiso 1 1 calc R . . C45 C 0.0630(3) -0.2549(7) -0.4380(5) 0.036(2) Uani 1 1 d . . . H45A H 0.0430 -0.2507 -0.4074 0.043 Uiso 1 1 calc R . . C1A C -0.0947(3) -1.2484(6) -1.0884(4) 0.028(2) Uani 1 1 d . . . C2A C -0.1335(3) -1.3143(7) -1.0740(4) 0.032(2) Uani 1 1 d . . . C3A C -0.1776(3) -1.2661(7) -1.0650(5) 0.036(3) Uani 1 1 d . . . C4A C -0.1665(3) -1.1689(6) -1.0756(4) 0.031(2) Uani 1 1 d . . . C5A C -0.2041(3) -1.0990(7) -1.0766(4) 0.034(2) Uani 1 1 d . . . H5AB H -0.2353 -1.1137 -1.0613 0.041 Uiso 1 1 calc R . . C6A C -0.2012(3) -1.0096(6) -1.0977(5) 0.035(2) Uani 1 1 d . . . C7A C -0.2451(3) -0.9432(7) -1.1043(5) 0.042(3) Uani 1 1 d . . . C8A C -0.2285(3) -0.8701(7) -1.1322(6) 0.046(3) Uani 1 1 d . . . C9A C -0.1755(3) -0.8883(7) -1.1415(4) 0.037(2) Uani 1 1 d . . . C10A C -0.1446(3) -0.8341(7) -1.1706(4) 0.032(2) Uani 1 1 d . . . H10B H -0.1601 -0.7766 -1.1849 0.039 Uiso 1 1 calc R . . C11A C -0.0924(3) -0.8528(7) -1.1819(4) 0.030(2) Uani 1 1 d . . . C12A C -0.0617(3) -0.7936(6) -1.2119(4) 0.030(2) Uani 1 1 d . . . C13A C -0.0123(3) -0.8325(6) -1.2088(4) 0.029(2) Uani 1 1 d . . . C14A C -0.0141(3) -0.9182(6) -1.1771(4) 0.028(2) Uani 1 1 d . . . C15A C 0.0278(3) -0.9826(6) -1.1639(4) 0.025(2) Uani 1 1 d . . . H15B H 0.0611 -0.9646 -1.1740 0.030 Uiso 1 1 calc R . . C16A C 0.0276(3) -1.0694(6) -1.1382(4) 0.023(2) Uani 1 1 d . . . C17A C 0.0710(3) -1.1330(7) -1.1293(4) 0.030(2) Uani 1 1 d . . . C18A C 0.0526(3) -1.2141(7) -1.1108(4) 0.028(2) Uani 1 1 d . . . C19A C -0.0047(3) -1.1990(6) -1.1077(4) 0.023(2) Uani 1 1 d . . . C20A C -0.0419(3) -1.2649(6) -1.0971(4) 0.0225(19) Uani 1 1 d . . . C21A C -0.1305(3) -1.4170(7) -1.0710(5) 0.037(3) Uani 1 1 d . . . H21D H -0.1658 -1.4418 -1.0670 0.055 Uiso 1 1 calc R . . H21E H -0.1028 -1.4356 -1.0369 0.055 Uiso 1 1 calc R . . H21F H -0.1211 -1.4410 -1.1073 0.055 Uiso 1 1 calc R . . C22A C -0.2277(3) -1.3021(8) -1.0481(5) 0.047(3) Uani 1 1 d . . . H22C H -0.2192 -1.3598 -1.0251 0.056 Uiso 1 1 calc R . . H22D H -0.2413 -1.2563 -1.0228 0.056 Uiso 1 1 calc R . . C23A C -0.2694(4) -1.3205(10) -1.1002(5) 0.058(3) Uani 1 1 d . . . H23D H -0.3000 -1.3519 -1.0885 0.087 Uiso 1 1 calc R . . H23E H -0.2545 -1.3598 -1.1275 0.087 Uiso 1 1 calc R . . H23F H -0.2818 -1.2620 -1.1197 0.087 Uiso 1 1 calc R . . C24A C -0.2994(3) -0.9611(8) -1.0889(5) 0.048(3) Uani 1 1 d . . . H24C H -0.3155 -0.9014 -1.0806 0.057 Uiso 1 1 calc R . . H24D H -0.2941 -0.9986 -1.0524 0.057 Uiso 1 1 calc R . . C25A C -0.3393(4) -1.0110(9) -1.1374(6) 0.066(4) Uani 1 1 d . . . H25D H -0.3747 -1.0155 -1.1261 0.100 Uiso 1 1 calc R . . H25E H -0.3257 -1.0732 -1.1428 0.100 Uiso 1 1 calc R . . H25F H -0.3432 -0.9765 -1.1745 0.100 Uiso 1 1 calc R . . C26A C -0.2585(4) -0.7797(8) -1.1498(6) 0.057(3) Uani 1 1 d . . . H26D H -0.2940 -0.7818 -1.1387 0.085 Uiso 1 1 calc R . . H26E H -0.2633 -0.7710 -1.1926 0.085 Uiso 1 1 calc R . . H26F H -0.2373 -0.7283 -1.1294 0.085 Uiso 1 1 calc R . . C27A C -0.0819(4) -0.7026(7) -1.2405(5) 0.042(3) Uani 1 1 d . . . H27D H -0.0538 -0.6752 -1.2589 0.063 Uiso 1 1 calc R . . H27E H -0.0902 -0.6605 -1.2103 0.063 Uiso 1 1 calc R . . H27F H -0.1147 -0.7133 -1.2706 0.063 Uiso 1 1 calc R . . C28A C 0.0337(3) -0.8018(7) -1.2362(5) 0.037(2) Uani 1 1 d . . . H28C H 0.0190 -0.7637 -1.2714 0.044 Uiso 1 1 calc R . . H28D H 0.0507 -0.8570 -1.2500 0.044 Uiso 1 1 calc R . . C29A C 0.0766(4) -0.7473(9) -1.1960(5) 0.052(3) Uani 1 1 d . . . H29D H 0.1055 -0.7310 -1.2169 0.078 Uiso 1 1 calc R . . H29E H 0.0918 -0.7845 -1.1611 0.078 Uiso 1 1 calc R . . H29F H 0.0606 -0.6908 -1.1836 0.078 Uiso 1 1 calc R . . C30A C 0.1268(3) -1.1128(7) -1.1414(5) 0.034(2) Uani 1 1 d . . . H30C H 0.1234 -1.0708 -1.1757 0.041 Uiso 1 1 calc R . . H30D H 0.1436 -1.1709 -1.1512 0.041 Uiso 1 1 calc R . . C31A C 0.1633(4) -1.0681(9) -1.0875(5) 0.049(3) Uani 1 1 d . . . H31D H 0.1999 -1.0602 -1.0951 0.073 Uiso 1 1 calc R . . H31E H 0.1648 -1.1078 -1.0529 0.073 Uiso 1 1 calc R . . H31F H 0.1485 -1.0076 -1.0800 0.073 Uiso 1 1 calc R . . C32A C 0.0877(3) -1.2965(7) -1.0914(5) 0.037(3) Uani 1 1 d . . . H32D H 0.1252 -1.2825 -1.0939 0.056 Uiso 1 1 calc R . . H32E H 0.0747 -1.3491 -1.1171 0.056 Uiso 1 1 calc R . . H32F H 0.0861 -1.3119 -1.0505 0.056 Uiso 1 1 calc R . . C33A C -0.0255(3) -1.3652(7) -1.1026(5) 0.031(2) Uani 1 1 d . . . C34A C -0.0311(4) -1.4033(7) -1.1569(5) 0.035(2) Uani 1 1 d . . . H34B H -0.0477 -1.3683 -1.1905 0.042 Uiso 1 1 calc R . . C35A C -0.0129(4) -1.4932(7) -1.1650(6) 0.047(3) Uani 1 1 d . . . H35B H -0.0170 -1.5197 -1.2033 0.056 Uiso 1 1 calc R . . C36A C 0.0110(4) -1.5417(9) -1.1149(5) 0.044(3) Uani 1 1 d . . . H36B H 0.0242 -1.6021 -1.1196 0.052 Uiso 1 1 calc R . . C37A C 0.0169(3) -1.5068(7) -1.0582(5) 0.035(2) Uani 1 1 d . . . H37B H 0.0343 -1.5411 -1.0247 0.042 Uiso 1 1 calc R . . C38A C -0.0045(3) -1.4173(7) -1.0526(5) 0.030(2) Uani 1 1 d . . . C39A C -0.0264(3) -0.9117(5) -0.9892(4) 0.0286(18) Uani 1 1 d . . . H39B H -0.0179 -0.9175 -0.9452 0.034 Uiso 1 1 calc R . . C40A C -0.0618(3) -0.8252(6) -1.0056(4) 0.027(2) Uani 1 1 d . . . C41A C -0.0579(3) -0.7663(6) -1.0513(4) 0.031(2) Uani 1 1 d . . . H41B H -0.0326 -0.7787 -1.0756 0.038 Uiso 1 1 calc R . . C42A C -0.0908(4) -0.6894(7) -1.0618(5) 0.039(3) Uani 1 1 d . . . H42B H -0.0881 -0.6502 -1.0940 0.047 Uiso 1 1 calc R . . C43A C -0.1268(4) -0.6682(7) -1.0278(5) 0.043(3) Uani 1 1 d . . . H43B H -0.1487 -0.6144 -1.0355 0.052 Uiso 1 1 calc R . . C44A C -0.1311(4) -0.7263(8) -0.9816(6) 0.049(3) Uani 1 1 d . . . H44B H -0.1564 -0.7130 -0.9574 0.059 Uiso 1 1 calc R . . C45A C -0.0984(3) -0.8041(8) -0.9704(5) 0.041(3) Uani 1 1 d . . . H45B H -0.1012 -0.8433 -0.9382 0.050 Uiso 1 1 calc R . . C1S C 0.2643(5) -0.5509(12) -0.2472(7) 0.080(5) Uani 1 1 d . . . H1SA H 0.2668 -0.5309 -0.2054 0.096 Uiso 1 1 calc R . . Cl1 Cl 0.32828(15) -0.5916(3) -0.2552(2) 0.0979(14) Uani 1 1 d . . . Cl2 Cl 0.21625(16) -0.6368(3) -0.2630(2) 0.0996(14) Uani 1 1 d . . . Cl3 Cl 0.24626(17) -0.4553(4) -0.29342(19) 0.1008(13) Uani 1 1 d . . . C2S C 0.2550(5) -1.4504(13) -0.7501(6) 0.077(4) Uani 1 1 d . . . H2SA H 0.2571 -1.4712 -0.7084 0.092 Uiso 1 1 calc R . . Cl4 Cl 0.31877(15) -1.4084(4) -0.7556(2) 0.1127(17) Uani 1 1 d . . . Cl5 Cl 0.20613(16) -1.3614(3) -0.7649(2) 0.0957(14) Uani 1 1 d . . . Cl6 Cl 0.23552(19) -1.5437(4) -0.7956(2) 0.1110(15) 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 0.0260(4) 0.0146(5) 0.0420(6) 0.0011(5) 0.0092(4) 0.0006(4) Zn2 0.0248(4) 0.0139(5) 0.0432(7) 0.0024(5) 0.0082(4) -0.0002(4) O1 0.032(4) 0.018(5) 0.037(6) 0.000 0.005(4) 0.000 O2 0.037(4) 0.011(5) 0.041(6) 0.000 0.002(4) 0.000 N1 0.029(3) 0.018(4) 0.040(5) 0.002(4) 0.014(3) -0.009(3) N2 0.022(3) 0.021(4) 0.043(5) -0.001(3) 0.008(3) -0.004(3) N3 0.022(3) 0.017(4) 0.047(5) 0.001(4) 0.013(3) 0.002(3) N4 0.034(4) 0.018(5) 0.045(5) 0.005(4) 0.011(3) 0.007(3) N5 0.051(4) 0.011(4) 0.048(5) 0.004(3) 0.006(4) 0.005(3) N1A 0.026(3) 0.020(5) 0.050(5) -0.001(4) 0.010(3) 0.001(3) N2A 0.019(3) 0.018(4) 0.058(5) 0.006(4) 0.011(3) 0.004(3) N3A 0.026(3) 0.014(4) 0.047(5) 0.005(3) 0.013(3) 0.001(3) N4A 0.023(3) 0.012(4) 0.041(5) -0.001(3) 0.017(3) 0.004(3) N5A 0.025(3) 0.012(4) 0.052(5) 0.004(3) 0.008(3) -0.005(3) C1 0.017(4) 0.015(5) 0.051(6) 0.000(4) 0.013(4) 0.002(3) C2 0.024(4) 0.014(5) 0.054(6) -0.005(4) 0.015(4) 0.003(3) C3 0.030(4) 0.018(5) 0.048(6) 0.001(5) 0.019(4) 0.001(4) C4 0.028(4) 0.026(6) 0.050(7) 0.003(5) 0.013(4) 0.004(4) C5 0.025(4) 0.021(6) 0.049(6) -0.004(4) 0.020(4) -0.006(3) C6 0.042(5) 0.022(5) 0.027(5) 0.000(4) 0.005(4) 0.001(4) C7 0.039(5) 0.023(6) 0.032(5) 0.002(4) 0.012(4) -0.010(4) C8 0.037(5) 0.019(5) 0.033(5) 0.003(4) 0.009(4) -0.002(4) C9 0.026(4) 0.007(4) 0.054(6) 0.007(4) 0.010(4) 0.002(3) C10 0.034(5) 0.020(6) 0.049(6) 0.008(5) 0.007(4) 0.008(4) C11 0.024(4) 0.021(5) 0.060(7) 0.009(5) 0.010(4) 0.000(3) C12 0.038(5) 0.018(5) 0.060(7) 0.012(5) 0.018(4) 0.012(4) C13 0.032(4) 0.023(6) 0.072(7) 0.012(5) 0.024(5) 0.005(4) C14 0.031(4) 0.022(6) 0.056(7) 0.005(5) 0.010(4) -0.006(3) C15 0.038(5) 0.017(6) 0.082(8) 0.016(5) 0.027(5) 0.005(4) C16 0.023(4) 0.023(6) 0.066(7) 0.008(5) 0.020(4) 0.000(3) C17 0.039(5) 0.025(6) 0.058(7) 0.008(5) 0.013(5) 0.010(4) C18 0.027(4) 0.021(6) 0.062(7) 0.015(5) 0.010(4) 0.007(3) C19 0.028(4) 0.021(5) 0.030(5) 0.000(4) 0.008(4) 0.001(3) C20 0.024(4) 0.012(5) 0.039(6) 0.004(4) 0.008(4) 0.002(3) C21 0.028(4) 0.017(5) 0.062(7) 0.004(5) 0.018(4) 0.001(3) C22 0.029(4) 0.028(6) 0.063(7) -0.007(5) 0.019(4) 0.006(4) C23 0.040(6) 0.052(8) 0.105(10) 0.003(8) 0.027(6) -0.015(5) C24 0.047(5) 0.025(6) 0.032(6) 0.001(4) 0.007(4) -0.003(4) C25 0.047(6) 0.047(7) 0.056(7) -0.008(6) 0.016(5) -0.017(5) C26 0.043(5) 0.032(6) 0.050(7) 0.006(5) 0.005(5) -0.006(4) C27 0.038(6) 0.033(7) 0.138(13) 0.028(8) 0.032(7) 0.018(5) C28 0.041(5) 0.055(8) 0.103(10) 0.028(9) 0.034(6) 0.018(6) C29 0.037(6) 0.058(10) 0.150(14) 0.023(9) 0.025(7) 0.002(5) C30 0.029(5) 0.021(6) 0.115(11) 0.001(6) 0.012(6) -0.002(4) C31 0.076(9) 0.066(11) 0.112(13) -0.004(9) 0.038(8) -0.006(7) C32 0.036(5) 0.024(6) 0.079(9) 0.011(6) 0.019(5) -0.003(4) C33 0.030(4) 0.013(5) 0.036(6) -0.010(4) 0.013(4) -0.002(3) C34 0.035(5) 0.020(6) 0.066(8) 0.003(6) 0.013(5) -0.002(4) C35 0.061(6) 0.023(6) 0.042(6) -0.006(5) 0.027(5) -0.007(4) C36 0.049(5) 0.014(5) 0.060(7) 0.000(6) 0.028(5) -0.001(5) C37 0.027(4) 0.019(5) 0.047(6) 0.003(5) 0.007(4) -0.002(3) C38 0.026(4) 0.008(4) 0.034(5) 0.000(4) 0.011(4) -0.003(3) C39 0.026(4) 0.031(5) 0.036(5) -0.007(4) 0.006(4) -0.006(3) C40 0.031(4) 0.010(5) 0.060(7) -0.009(4) 0.016(4) -0.009(3) C41 0.041(5) 0.022(5) 0.057(7) 0.009(5) 0.019(5) 0.004(4) C42 0.045(5) 0.038(7) 0.067(8) 0.002(6) 0.028(5) 0.001(4) C43 0.041(5) 0.036(6) 0.057(7) 0.006(5) 0.019(5) 0.002(4) C44 0.056(6) 0.025(6) 0.052(7) 0.008(5) -0.006(5) -0.007(4) C45 0.038(5) 0.025(5) 0.044(6) 0.006(4) 0.009(4) -0.002(4) C1A 0.032(4) 0.013(5) 0.041(6) 0.003(4) 0.012(4) -0.007(3) C2A 0.036(5) 0.019(5) 0.044(6) 0.002(5) 0.015(4) -0.001(4) C3A 0.032(5) 0.022(6) 0.056(7) 0.015(5) 0.008(4) -0.009(4) C4A 0.026(4) 0.017(5) 0.052(6) -0.002(5) 0.016(4) -0.005(3) C5A 0.029(4) 0.031(6) 0.045(6) -0.007(5) 0.017(4) 0.001(4) C6A 0.032(4) 0.017(6) 0.055(7) -0.002(5) 0.007(4) 0.001(3) C7A 0.023(4) 0.023(6) 0.081(8) -0.003(5) 0.011(4) -0.001(3) C8A 0.028(4) 0.019(6) 0.088(9) 0.005(6) 0.005(5) 0.006(4) C9A 0.035(5) 0.028(6) 0.043(6) -0.005(5) -0.002(4) 0.001(4) C10A 0.029(4) 0.013(5) 0.050(6) 0.007(4) -0.002(4) 0.003(3) C11A 0.032(4) 0.020(5) 0.035(6) -0.004(4) 0.001(4) 0.003(3) C12A 0.033(4) 0.013(5) 0.047(6) 0.002(4) 0.013(4) -0.003(3) C13A 0.041(5) 0.017(5) 0.029(5) 0.001(4) 0.007(4) -0.005(4) C14A 0.035(4) 0.010(5) 0.041(6) -0.001(4) 0.011(4) -0.013(3) C15A 0.028(4) 0.010(5) 0.036(5) -0.006(4) 0.006(4) 0.002(3) C16A 0.036(4) 0.007(4) 0.031(5) -0.005(4) 0.016(4) -0.009(3) C17A 0.031(4) 0.021(5) 0.041(6) -0.005(5) 0.018(4) -0.007(4) C18A 0.033(4) 0.026(6) 0.029(5) -0.003(4) 0.013(4) 0.002(4) C19A 0.028(4) 0.021(5) 0.022(5) -0.003(4) 0.007(3) 0.004(3) C20A 0.026(4) 0.012(5) 0.030(5) 0.000(4) 0.009(3) 0.000(3) C21A 0.026(4) 0.019(5) 0.063(7) 0.003(5) 0.003(4) -0.007(4) C22A 0.033(5) 0.032(6) 0.080(8) 0.021(6) 0.019(5) 0.003(4) C23A 0.044(6) 0.061(9) 0.073(9) -0.019(7) 0.021(6) -0.016(5) C24A 0.032(4) 0.023(5) 0.094(9) 0.004(6) 0.029(5) 0.008(4) C25A 0.031(5) 0.061(9) 0.108(11) -0.009(8) 0.015(6) -0.011(5) C26A 0.043(6) 0.030(7) 0.097(10) 0.012(7) 0.014(6) 0.018(5) C27A 0.041(5) 0.026(6) 0.056(7) 0.016(5) 0.001(5) -0.003(4) C28A 0.035(5) 0.025(6) 0.051(7) 0.011(5) 0.012(4) -0.005(4) C29A 0.049(6) 0.051(8) 0.057(8) -0.006(6) 0.014(5) -0.016(5) C30A 0.035(5) 0.013(5) 0.058(7) 0.004(5) 0.019(4) -0.001(4) C31A 0.037(5) 0.064(8) 0.050(7) -0.017(6) 0.020(5) -0.013(5) C32A 0.032(4) 0.025(6) 0.059(7) 0.003(5) 0.019(4) -0.002(4) C33A 0.023(4) 0.017(5) 0.053(7) 0.005(5) 0.012(4) -0.007(3) C34A 0.055(6) 0.018(6) 0.034(6) -0.002(5) 0.013(4) -0.007(4) C35A 0.068(7) 0.021(6) 0.058(8) -0.007(5) 0.027(6) -0.014(5) C36A 0.052(5) 0.022(6) 0.064(8) -0.013(6) 0.028(5) -0.014(5) C37A 0.035(5) 0.015(5) 0.060(7) 0.006(5) 0.020(4) 0.002(3) C38A 0.022(4) 0.016(5) 0.054(7) -0.002(5) 0.011(4) 0.000(3) C39A 0.027(4) 0.020(4) 0.038(5) -0.002(4) 0.006(4) 0.007(3) C40A 0.014(3) 0.016(4) 0.049(6) 0.001(4) 0.001(3) -0.001(3) C41A 0.036(4) 0.016(5) 0.042(6) -0.002(4) 0.008(4) 0.003(3) C42A 0.035(5) 0.032(6) 0.052(7) 0.007(5) 0.015(4) -0.004(4) C43A 0.042(5) 0.012(5) 0.072(8) 0.003(5) 0.001(5) 0.008(4) C44A 0.032(5) 0.036(7) 0.088(9) -0.001(6) 0.032(5) 0.005(4) C45A 0.039(5) 0.026(6) 0.066(7) -0.009(5) 0.026(5) 0.000(4) C1S 0.076(8) 0.065(12) 0.093(11) -0.005(9) 0.000(7) -0.012(8) Cl1 0.072(2) 0.099(3) 0.119(3) -0.006(3) 0.012(2) -0.002(2) Cl2 0.095(3) 0.085(3) 0.126(4) -0.016(3) 0.041(2) -0.032(2) Cl3 0.132(3) 0.069(3) 0.098(3) 0.005(3) 0.015(2) 0.001(3) C2S 0.096(9) 0.071(11) 0.063(9) 0.006(9) 0.014(7) 0.005(8) Cl4 0.073(2) 0.142(5) 0.120(4) 0.043(3) 0.013(2) 0.005(2) Cl5 0.095(3) 0.086(3) 0.113(3) 0.007(3) 0.037(2) 0.027(2) Cl6 0.153(4) 0.073(3) 0.100(3) -0.008(3) 0.010(3) 0.016(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 2.050(7) . ? Zn1 N4 2.051(8) . ? Zn1 N3 2.053(6) . ? Zn1 N2 2.059(8) . ? Zn1 N5 2.209(8) . ? Zn2 N4A 2.058(6) . ? Zn2 N2A 2.067(6) . ? Zn2 N3A 2.078(7) . ? Zn2 N1A 2.088(8) . ? Zn2 N5A 2.232(8) . ? O1 C38 1.379(10) . ? O1 C38 1.379(10) 2_554 ? O2 C38A 1.371(11) . ? O2 C38A 1.371(11) 2_553 ? N1 C4 1.358(11) . ? N1 C1 1.374(12) . ? N2 C6 1.359(11) . ? N2 C9 1.381(11) . ? N3 C11 1.347(12) . ? N3 C14 1.379(11) . ? N4 C16 1.389(10) . ? N4 C19 1.391(12) . ? N5 C39 1.480(11) . ? N5 H5A 0.9200 . ? N5 H5C 0.9200 . ? N1A C4A 1.366(10) . ? N1A C1A 1.380(12) . ? N2A C6A 1.329(12) . ? N2A C9A 1.403(12) . ? N3A C11A 1.358(11) . ? N3A C14A 1.368(10) . ? N4A C16A 1.373(10) . ? N4A C19A 1.375(11) . ? N5A C39A 1.498(10) . ? N5A H5AA 0.9200 . ? N5A H5AC 0.9200 . ? C1 C20 1.414(11) . ? C1 C2 1.449(10) . ? C2 C3 1.349(13) . ? C2 C21 1.507(12) . ? C3 C22 1.469(11) . ? C3 C4 1.471(12) . ? C4 C5 1.403(13) . ? C5 C6 1.368(12) . ? C5 H5B 0.9500 . ? C6 C7 1.453(13) . ? C7 C8 1.381(12) . ? C7 C24 1.517(12) . ? C8 C9 1.440(12) . ? C8 C26 1.475(14) . ? C9 C10 1.382(11) . ? C10 C11 1.381(13) . ? C10 H10A 0.9500 . ? C11 C12 1.448(12) . ? C12 C13 1.382(13) . ? C12 C27 1.482(13) . ? C13 C14 1.450(12) . ? C13 C28 1.518(12) . ? C14 C15 1.395(14) . ? C15 C16 1.375(13) . ? C15 H15A 0.9500 . ? C16 C17 1.429(15) . ? C17 C18 1.358(13) . ? C17 C30 1.511(14) . ? C18 C19 1.463(12) . ? C18 C32 1.528(15) . ? C19 C20 1.406(11) . ? C20 C33 1.492(12) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.474(15) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.497(13) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.532(18) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.469(17) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.358(14) . ? C33 C38 1.400(12) . ? C34 C35 1.401(15) . ? C34 H34A 0.9500 . ? C35 C36 1.350(14) . ? C35 H35A 0.9500 . ? C36 C37 1.378(14) . ? C36 H36A 0.9500 . ? C37 C38 1.377(12) . ? C37 H37A 0.9500 . ? C39 C40 1.512(12) . ? C39 C39 1.528(15) 2_554 ? C39 H39A 1.0000 . ? C40 C45 1.384(13) . ? C40 C41 1.385(13) . ? C41 C42 1.386(14) . ? C41 H41A 0.9500 . ? C42 C43 1.390(15) . ? C42 H42A 0.9500 . ? C43 C44 1.393(15) . ? C43 H43A 0.9500 . ? C44 C45 1.355(14) . ? C44 H44A 0.9500 . ? C45 H45A 0.9500 . ? C1A C20A 1.405(11) . ? C1A C2A 1.453(12) . ? C2A C3A 1.363(13) . ? C2A C21A 1.489(14) . ? C3A C4A 1.465(13) . ? C3A C22A 1.489(12) . ? C4A C5A 1.383(13) . ? C5A C6A 1.390(14) . ? C5A H5AB 0.9500 . ? C6A C7A 1.451(12) . ? C7A C8A 1.350(14) . ? C7A C24A 1.504(11) . ? C8A C9A 1.421(12) . ? C8A C26A 1.523(14) . ? C9A C10A 1.373(13) . ? C10A C11A 1.417(12) . ? C10A H10B 0.9500 . ? C11A C12A 1.426(13) . ? C12A C13A 1.354(12) . ? C12A C27A 1.514(13) . ? C13A C14A 1.449(13) . ? C13A C28A 1.496(12) . ? C14A C15A 1.396(12) . ? C15A C16A 1.391(12) . ? C15A H15B 0.9500 . ? C16A C17A 1.412(12) . ? C17A C18A 1.362(13) . ? C17A C30A 1.517(11) . ? C18A C19A 1.477(11) . ? C18A C32A 1.498(13) . ? C19A C20A 1.395(12) . ? C20A C33A 1.522(13) . ? C21A H21D 0.9800 . ? C21A H21E 0.9800 . ? C21A H21F 0.9800 . ? C22A C23A 1.453(15) . ? C22A H22C 0.9900 . ? C22A H22D 0.9900 . ? C23A H23D 0.9800 . ? C23A H23E 0.9800 . ? C23A H23F 0.9800 . ? C24A C25A 1.528(15) . ? C24A H24C 0.9900 . ? C24A H24D 0.9900 . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C27A H27D 0.9800 . ? C27A H27E 0.9800 . ? C27A H27F 0.9800 . ? C28A C29A 1.499(13) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A H29D 0.9800 . ? C29A H29E 0.9800 . ? C29A H29F 0.9800 . ? C30A C31A 1.533(14) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A H31D 0.9800 . ? C31A H31E 0.9800 . ? C31A H31F 0.9800 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33A C34A 1.353(14) . ? C33A C38A 1.392(14) . ? C34A C35A 1.405(14) . ? C34A H34B 0.9500 . ? C35A C36A 1.384(16) . ? C35A H35B 0.9500 . ? C36A C37A 1.384(14) . ? C36A H36B 0.9500 . ? C37A C38A 1.420(13) . ? C37A H37B 0.9500 . ? C39A C39A 1.515(15) 2_553 ? C39A C40A 1.540(11) . ? C39A H39B 1.0000 . ? C40A C41A 1.376(13) . ? C40A C45A 1.381(13) . ? C41A C42A 1.380(13) . ? C41A H41B 0.9500 . ? C42A C43A 1.350(14) . ? C42A H42B 0.9500 . ? C43A C44A 1.381(15) . ? C43A H43B 0.9500 . ? C44A C45A 1.389(14) . ? C44A H44B 0.9500 . ? C45A H45B 0.9500 . ? C1S Cl2 1.721(15) . ? C1S Cl3 1.751(17) . ? C1S Cl1 1.760(14) . ? C1S H1SA 1.0000 . ? C2S Cl6 1.722(17) . ? C2S Cl4 1.747(14) . ? C2S Cl5 1.766(16) . ? C2S H2SA 1.0000 . ? 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 N4 87.7(3) . . ? N1 Zn1 N3 167.0(3) . . ? N4 Zn1 N3 90.9(3) . . ? N1 Zn1 N2 89.5(3) . . ? N4 Zn1 N2 161.7(3) . . ? N3 Zn1 N2 87.9(3) . . ? N1 Zn1 N5 94.9(3) . . ? N4 Zn1 N5 97.8(3) . . ? N3 Zn1 N5 98.1(3) . . ? N2 Zn1 N5 100.4(3) . . ? N4A Zn2 N2A 164.9(3) . . ? N4A Zn2 N3A 89.8(3) . . ? N2A Zn2 N3A 88.2(3) . . ? N4A Zn2 N1A 87.4(3) . . ? N2A Zn2 N1A 89.1(3) . . ? N3A Zn2 N1A 159.1(3) . . ? N4A Zn2 N5A 100.8(3) . . ? N2A Zn2 N5A 94.1(3) . . ? N3A Zn2 N5A 107.5(3) . . ? N1A Zn2 N5A 93.4(3) . . ? C38 O1 C38 123.5(10) . 2_554 ? C38A O2 C38A 121.8(10) . 2_553 ? C4 N1 C1 106.8(7) . . ? C4 N1 Zn1 123.8(6) . . ? C1 N1 Zn1 128.5(5) . . ? C6 N2 C9 106.4(7) . . ? C6 N2 Zn1 125.5(6) . . ? C9 N2 Zn1 127.7(5) . . ? C11 N3 C14 106.7(7) . . ? C11 N3 Zn1 127.9(6) . . ? C14 N3 Zn1 125.1(6) . . ? C16 N4 C19 105.5(7) . . ? C16 N4 Zn1 124.8(6) . . ? C19 N4 Zn1 129.3(6) . . ? C39 N5 Zn1 114.7(6) . . ? C39 N5 H5A 108.6 . . ? Zn1 N5 H5A 108.6 . . ? C39 N5 H5C 108.6 . . ? Zn1 N5 H5C 108.6 . . ? H5A N5 H5C 107.6 . . ? C4A N1A C1A 107.4(7) . . ? C4A N1A Zn2 123.4(6) . . ? C1A N1A Zn2 129.2(6) . . ? C6A N2A C9A 106.6(7) . . ? C6A N2A Zn2 126.2(6) . . ? C9A N2A Zn2 126.8(6) . . ? C11A N3A C14A 105.4(8) . . ? C11A N3A Zn2 128.7(6) . . ? C14A N3A Zn2 125.8(6) . . ? C16A N4A C19A 107.5(7) . . ? C16A N4A Zn2 124.6(6) . . ? C19A N4A Zn2 127.5(6) . . ? C39A N5A Zn2 127.8(6) . . ? C39A N5A H5AA 105.4 . . ? Zn2 N5A H5AA 105.4 . . ? C39A N5A H5AC 105.4 . . ? Zn2 N5A H5AC 105.4 . . ? H5AA N5A H5AC 106.0 . . ? N1 C1 C20 123.7(7) . . ? N1 C1 C2 108.9(7) . . ? C20 C1 C2 127.4(8) . . ? C3 C2 C1 108.4(8) . . ? C3 C2 C21 122.2(7) . . ? C1 C2 C21 129.4(8) . . ? C2 C3 C22 130.1(8) . . ? C2 C3 C4 105.2(7) . . ? C22 C3 C4 124.6(9) . . ? N1 C4 C5 125.6(8) . . ? N1 C4 C3 110.4(8) . . ? C5 C4 C3 123.6(8) . . ? C6 C5 C4 126.3(8) . . ? C6 C5 H5B 116.9 . . ? C4 C5 H5B 116.9 . . ? N2 C6 C5 125.6(9) . . ? N2 C6 C7 109.9(8) . . ? C5 C6 C7 124.5(8) . . ? C8 C7 C6 107.2(7) . . ? C8 C7 C24 128.6(9) . . ? C6 C7 C24 124.2(8) . . ? C7 C8 C9 105.5(8) . . ? C7 C8 C26 127.8(9) . . ? C9 C8 C26 126.8(8) . . ? N2 C9 C10 123.2(8) . . ? N2 C9 C8 111.0(7) . . ? C10 C9 C8 125.8(8) . . ? C11 C10 C9 127.9(9) . . ? C11 C10 H10A 116.1 . . ? C9 C10 H10A 116.1 . . ? N3 C11 C10 124.5(8) . . ? N3 C11 C12 110.9(8) . . ? C10 C11 C12 124.6(9) . . ? C13 C12 C11 106.3(7) . . ? C13 C12 C27 127.7(8) . . ? C11 C12 C27 125.9(9) . . ? C12 C13 C14 105.9(7) . . ? C12 C13 C28 129.4(9) . . ? C14 C13 C28 124.5(9) . . ? N3 C14 C15 123.7(8) . . ? N3 C14 C13 110.1(8) . . ? C15 C14 C13 125.9(8) . . ? C16 C15 C14 128.9(9) . . ? C16 C15 H15A 115.5 . . ? C14 C15 H15A 115.5 . . ? C15 C16 N4 124.6(9) . . ? C15 C16 C17 124.4(8) . . ? N4 C16 C17 110.9(8) . . ? C18 C17 C16 106.9(9) . . ? C18 C17 C30 128.4(10) . . ? C16 C17 C30 124.5(8) . . ? C17 C18 C19 107.2(9) . . ? C17 C18 C32 123.9(9) . . ? C19 C18 C32 128.8(8) . . ? N4 C19 C20 123.0(8) . . ? N4 C19 C18 109.1(7) . . ? C20 C19 C18 127.9(8) . . ? C19 C20 C1 126.0(8) . . ? C19 C20 C33 118.5(8) . . ? C1 C20 C33 114.8(7) . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C3 C22 C23 114.6(9) . . ? C3 C22 H22A 108.6 . . ? C23 C22 H22A 108.6 . . ? C3 C22 H22B 108.6 . . ? C23 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C7 115.7(8) . . ? C25 C24 H24A 108.4 . . ? C7 C24 H24A 108.4 . . ? C25 C24 H24B 108.4 . . ? C7 C24 H24B 108.4 . . ? H24A C24 H24B 107.4 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C8 C26 H26A 109.5 . . ? C8 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C8 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C12 C27 H27A 109.5 . . ? C12 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C12 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C13 C28 C29 111.3(10) . . ? C13 C28 H28A 109.4 . . ? C29 C28 H28A 109.4 . . ? C13 C28 H28B 109.4 . . ? C29 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 C17 111.5(11) . . ? C31 C30 H30A 109.3 . . ? C17 C30 H30A 109.3 . . ? C31 C30 H30B 109.3 . . ? C17 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C18 C32 H32A 109.5 . . ? C18 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C18 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C38 117.5(9) . . ? C34 C33 C20 120.0(9) . . ? C38 C33 C20 122.3(8) . . ? C33 C34 C35 121.3(10) . . ? C33 C34 H34A 119.4 . . ? C35 C34 H34A 119.4 . . ? C36 C35 C34 120.6(11) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? C35 C36 C37 119.2(11) . . ? C35 C36 H36A 120.4 . . ? C37 C36 H36A 120.4 . . ? C38 C37 C36 120.4(10) . . ? C38 C37 H37A 119.8 . . ? C36 C37 H37A 119.8 . . ? C37 C38 O1 124.2(9) . . ? C37 C38 C33 120.9(9) . . ? O1 C38 C33 114.8(8) . . ? N5 C39 C40 110.2(6) . . ? N5 C39 C39 112.1(6) . 2_554 ? C40 C39 C39 111.2(6) . 2_554 ? N5 C39 H39A 107.7 . . ? C40 C39 H39A 107.7 . . ? C39 C39 H39A 107.7 2_554 . ? C45 C40 C41 118.6(9) . . ? C45 C40 C39 121.1(9) . . ? C41 C40 C39 120.3(9) . . ? C40 C41 C42 120.5(10) . . ? C40 C41 H41A 119.8 . . ? C42 C41 H41A 119.8 . . ? C41 C42 C43 120.2(10) . . ? C41 C42 H42A 119.9 . . ? C43 C42 H42A 119.9 . . ? C42 C43 C44 118.5(10) . . ? C42 C43 H43A 120.7 . . ? C44 C43 H43A 120.7 . . ? C45 C44 C43 120.8(11) . . ? C45 C44 H44A 119.6 . . ? C43 C44 H44A 119.6 . . ? C44 C45 C40 121.4(10) . . ? C44 C45 H45A 119.3 . . ? C40 C45 H45A 119.3 . . ? N1A C1A C20A 122.6(8) . . ? N1A C1A C2A 108.9(7) . . ? C20A C1A C2A 128.4(8) . . ? C3A C2A C1A 107.8(9) . . ? C3A C2A C21A 122.6(8) . . ? C1A C2A C21A 129.5(8) . . ? C2A C3A C4A 106.1(8) . . ? C2A C3A C22A 128.4(9) . . ? C4A C3A C22A 125.5(9) . . ? N1A C4A C5A 126.4(9) . . ? N1A C4A C3A 109.7(8) . . ? C5A C4A C3A 123.6(8) . . ? C4A C5A C6A 127.1(8) . . ? C4A C5A H5AB 116.4 . . ? C6A C5A H5AB 116.4 . . ? N2A C6A C5A 124.7(8) . . ? N2A C6A C7A 111.0(8) . . ? C5A C6A C7A 124.2(9) . . ? C8A C7A C6A 105.5(8) . . ? C8A C7A C24A 129.3(9) . . ? C6A C7A C24A 124.8(9) . . ? C7A C8A C9A 108.5(8) . . ? C7A C8A C26A 128.1(9) . . ? C9A C8A C26A 123.3(10) . . ? C10A C9A N2A 123.9(8) . . ? C10A C9A C8A 127.7(9) . . ? N2A C9A C8A 108.3(9) . . ? C9A C10A C11A 128.3(9) . . ? C9A C10A H10B 115.9 . . ? C11A C10A H10B 115.9 . . ? N3A C11A C10A 123.0(9) . . ? N3A C11A C12A 110.6(7) . . ? C10A C11A C12A 126.1(8) . . ? C13A C12A C11A 107.9(8) . . ? C13A C12A C27A 127.5(8) . . ? C11A C12A C27A 124.6(8) . . ? C12A C13A C14A 105.0(8) . . ? C12A C13A C28A 129.5(9) . . ? C14A C13A C28A 125.2(8) . . ? N3A C14A C15A 123.5(8) . . ? N3A C14A C13A 110.9(8) . . ? C15A C14A C13A 125.6(8) . . ? C16A C15A C14A 128.9(8) . . ? C16A C15A H15B 115.6 . . ? C14A C15A H15B 115.6 . . ? N4A C16A C15A 124.2(8) . . ? N4A C16A C17A 110.1(7) . . ? C15A C16A C17A 125.6(8) . . ? C18A C17A C16A 107.8(7) . . ? C18A C17A C30A 127.6(8) . . ? C16A C17A C30A 124.5(8) . . ? C17A C18A C19A 106.5(8) . . ? C17A C18A C32A 124.3(7) . . ? C19A C18A C32A 128.8(8) . . ? N4A C19A C20A 125.0(7) . . ? N4A C19A C18A 107.6(7) . . ? C20A C19A C18A 127.3(8) . . ? C19A C20A C1A 126.7(8) . . ? C19A C20A C33A 115.8(7) . . ? C1A C20A C33A 117.1(7) . . ? C2A C21A H21D 109.5 . . ? C2A C21A H21E 109.5 . . ? H21D C21A H21E 109.5 . . ? C2A C21A H21F 109.5 . . ? H21D C21A H21F 109.5 . . ? H21E C21A H21F 109.5 . . ? C23A C22A C3A 110.8(10) . . ? C23A C22A H22C 109.5 . . ? C3A C22A H22C 109.5 . . ? C23A C22A H22D 109.5 . . ? C3A C22A H22D 109.5 . . ? H22C C22A H22D 108.1 . . ? C22A C23A H23D 109.5 . . ? C22A C23A H23E 109.5 . . ? H23D C23A H23E 109.5 . . ? C22A C23A H23F 109.5 . . ? H23D C23A H23F 109.5 . . ? H23E C23A H23F 109.5 . . ? C7A C24A C25A 113.7(9) . . ? C7A C24A H24C 108.8 . . ? C25A C24A H24C 108.8 . . ? C7A C24A H24D 108.8 . . ? C25A C24A H24D 108.8 . . ? H24C C24A H24D 107.7 . . ? C24A C25A H25D 109.5 . . ? C24A C25A H25E 109.5 . . ? H25D C25A H25E 109.5 . . ? C24A C25A H25F 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C8A C26A H26D 109.5 . . ? C8A C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? C8A C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C12A C27A H27D 109.5 . . ? C12A C27A H27E 109.5 . . ? H27D C27A H27E 109.5 . . ? C12A C27A H27F 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? C13A C28A C29A 114.6(9) . . ? C13A C28A H28C 108.6 . . ? C29A C28A H28C 108.6 . . ? C13A C28A H28D 108.6 . . ? C29A C28A H28D 108.6 . . ? H28C C28A H28D 107.6 . . ? C28A C29A H29D 109.5 . . ? C28A C29A H29E 109.5 . . ? H29D C29A H29E 109.5 . . ? C28A C29A H29F 109.5 . . ? H29D C29A H29F 109.5 . . ? H29E C29A H29F 109.5 . . ? C17A C30A C31A 110.9(8) . . ? C17A C30A H30C 109.5 . . ? C31A C30A H30C 109.5 . . ? C17A C30A H30D 109.5 . . ? C31A C30A H30D 109.5 . . ? H30C C30A H30D 108.1 . . ? C30A C31A H31D 109.5 . . ? C30A C31A H31E 109.5 . . ? H31D C31A H31E 109.5 . . ? C30A C31A H31F 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? C18A C32A H32D 109.5 . . ? C18A C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? C18A C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? C34A C33A C38A 120.0(9) . . ? C34A C33A C20A 119.2(9) . . ? C38A C33A C20A 120.8(9) . . ? C33A C34A C35A 121.7(10) . . ? C33A C34A H34B 119.1 . . ? C35A C34A H34B 119.1 . . ? C36A C35A C34A 117.2(11) . . ? C36A C35A H35B 121.4 . . ? C34A C35A H35B 121.4 . . ? C37A C36A C35A 123.5(11) . . ? C37A C36A H36B 118.3 . . ? C35A C36A H36B 118.3 . . ? C36A C37A C38A 116.8(10) . . ? C36A C37A H37B 121.6 . . ? C38A C37A H37B 121.6 . . ? O2 C38A C33A 115.0(8) . . ? O2 C38A C37A 124.1(10) . . ? C33A C38A C37A 120.4(10) . . ? N5A C39A C39A 108.1(6) . 2_553 ? N5A C39A C40A 108.8(6) . . ? C39A C39A C40A 114.9(6) 2_553 . ? N5A C39A H39B 108.3 . . ? C39A C39A H39B 108.3 2_553 . ? C40A C39A H39B 108.3 . . ? C41A C40A C45A 118.3(8) . . ? C41A C40A C39A 124.5(8) . . ? C45A C40A C39A 117.1(9) . . ? C40A C41A C42A 120.1(9) . . ? C40A C41A H41B 119.9 . . ? C42A C41A H41B 119.9 . . ? C43A C42A C41A 122.0(10) . . ? C43A C42A H42B 119.0 . . ? C41A C42A H42B 119.0 . . ? C42A C43A C44A 118.6(9) . . ? C42A C43A H43B 120.7 . . ? C44A C43A H43B 120.7 . . ? C43A C44A C45A 120.1(9) . . ? C43A C44A H44B 120.0 . . ? C45A C44A H44B 120.0 . . ? C40A C45A C44A 120.7(11) . . ? C40A C45A H45B 119.6 . . ? C44A C45A H45B 119.6 . . ? Cl2 C1S Cl3 110.9(7) . . ? Cl2 C1S Cl1 110.9(10) . . ? Cl3 C1S Cl1 109.3(8) . . ? Cl2 C1S H1SA 108.6 . . ? Cl3 C1S H1SA 108.6 . . ? Cl1 C1S H1SA 108.6 . . ? Cl6 C2S Cl4 112.3(8) . . ? Cl6 C2S Cl5 110.7(7) . . ? Cl4 C2S Cl5 110.3(10) . . ? Cl6 C2S H2SA 107.8 . . ? Cl4 C2S H2SA 107.8 . . ? Cl5 C2S H2SA 107.8 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.881 _refine_diff_density_min -1.175 _refine_diff_density_rms 0.100 data_2novb _database_code_depnum_ccdc_archive 'CCDC 863933' #TrackingRef '2novb.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 1.CHDA _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C164 H182 N20 O2 Zn4' _chemical_formula_weight 2726.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 2 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 24.136(5) _cell_length_b 13.526(5) _cell_length_c 24.539(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 116.872(5) _cell_angle_gamma 90.000(5) _cell_volume 7146(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 999 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.267 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2884 _exptl_absorpt_coefficient_mu 0.725 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8401 _exptl_absorpt_correction_T_max 0.8924 _exptl_absorpt_process_details 'SADABS 2.05 (Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37797 _diffrn_reflns_av_R_equivalents 0.0481 _diffrn_reflns_av_sigmaI/netI 0.1063 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 25.50 _reflns_number_total 25814 _reflns_number_gt 18087 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXL 5.1, XP (Sheldrick, 1994)' _computing_publication_material SHELXS-97 _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.011(9) _refine_ls_number_reflns 25814 _refine_ls_number_parameters 1749 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0933 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1501 _refine_ls_wR_factor_gt 0.1319 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _refine_ls_shift/su_max 0.003 _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 1.33312(3) 0.18426(4) 0.72609(3) 0.02285(16) Uani 1 1 d . . . Zn1A Zn 1.19024(3) 0.31446(4) 0.85521(3) 0.02498(16) Uani 1 1 d . . . O1 O 1.07120(15) 0.2507(3) 0.60205(17) 0.0309(9) Uani 1 1 d . . . N1 N 1.28633(17) 0.3130(3) 0.6839(2) 0.0223(10) Uani 1 1 d . . . N1A N 1.11859(19) 0.3895(3) 0.7839(2) 0.0283(11) Uani 1 1 d . . . N2 N 1.41528(18) 0.2642(3) 0.76783(19) 0.0218(10) Uani 1 1 d . . . N2A N 1.21145(19) 0.4379(3) 0.9099(2) 0.0292(11) Uani 1 1 d . . . N3A N 1.23747(19) 0.2330(3) 0.9347(2) 0.0265(11) Uani 1 1 d . . . N3 N 1.38666(19) 0.0580(3) 0.7471(2) 0.0241(10) Uani 1 1 d . . . N4 N 1.25935(18) 0.1065(3) 0.65982(19) 0.0240(10) Uani 1 1 d . . . N4A N 1.15093(18) 0.1854(3) 0.80962(19) 0.0240(10) Uani 1 1 d . . . N5 N 1.29785(19) 0.1566(3) 0.7930(2) 0.0284(11) Uani 1 1 d . . . H5A H 1.2567 0.1749 0.7746 0.034 Uiso 1 1 calc R . . H5C H 1.2986 0.0891 0.7982 0.034 Uiso 1 1 calc R . . N5A N 1.2565(2) 0.3468(3) 0.8180(2) 0.0312(11) Uani 1 1 d . . . H5AA H 1.2391 0.3215 0.7790 0.037 Uiso 1 1 calc R . . H5AC H 1.2568 0.4145 0.8141 0.037 Uiso 1 1 calc R . . C1 C 1.2257(2) 0.3222(4) 0.6428(2) 0.0229(12) Uani 1 1 d . . . C1A C 1.0735(2) 0.3524(4) 0.7314(3) 0.0292(13) Uani 1 1 d . . . C2 C 1.2070(2) 0.4255(4) 0.6391(2) 0.0269(13) Uani 1 1 d . . . C2A C 1.0320(3) 0.4337(5) 0.6945(3) 0.0361(15) Uani 1 1 d . . . C3A C 1.0565(3) 0.5174(4) 0.7277(3) 0.0365(15) Uani 1 1 d . . . C3 C 1.2588(3) 0.4765(4) 0.6770(3) 0.0272(13) Uani 1 1 d . . . C4 C 1.3089(2) 0.4056(4) 0.7044(3) 0.0251(12) Uani 1 1 d . . . C4A C 1.1100(3) 0.4891(4) 0.7834(3) 0.0327(14) Uani 1 1 d . . . C5 C 1.3695(3) 0.4282(4) 0.7432(2) 0.0256(13) Uani 1 1 d . . . H5B H 1.3781 0.4966 0.7515 0.031 Uiso 1 1 calc R . . C5A C 1.1468(3) 0.5534(4) 0.8303(3) 0.0365(15) Uani 1 1 d . . . H5AB H 1.1383 0.6218 0.8216 0.044 Uiso 1 1 calc R . . C6 C 1.4200(2) 0.3657(4) 0.7721(2) 0.0232(12) Uani 1 1 d . . . C6A C 1.1937(2) 0.5318(4) 0.8874(3) 0.0316(14) Uani 1 1 d . . . C7 C 1.4836(2) 0.3944(4) 0.8116(2) 0.0243(12) Uani 1 1 d . . . C7A C 1.2295(3) 0.6046(4) 0.9350(3) 0.0384(15) Uani 1 1 d . . . C8 C 1.5175(2) 0.3105(4) 0.8299(2) 0.0235(12) Uani 1 1 d . . . C8A C 1.2690(3) 0.5513(4) 0.9855(3) 0.0328(14) Uani 1 1 d . . . C9 C 1.4736(2) 0.2285(4) 0.8028(2) 0.0231(12) Uani 1 1 d . . . C9A C 1.2554(2) 0.4464(4) 0.9682(2) 0.0262(12) Uani 1 1 d . . . C10 C 1.4889(2) 0.1293(4) 0.8124(3) 0.0260(13) Uani 1 1 d . . . H10A H 1.5313 0.1136 0.8377 0.031 Uiso 1 1 calc R . . C10A C 1.2852(2) 0.3676(4) 1.0074(2) 0.0274(13) Uani 1 1 d . . . H10B H 1.3144 0.3838 1.0480 0.033 Uiso 1 1 calc R . . C11A C 1.2764(2) 0.2698(4) 0.9931(2) 0.0286(13) Uani 1 1 d . . . C11 C 1.4481(2) 0.0504(4) 0.7883(2) 0.0242(12) Uani 1 1 d . . . C12A C 1.3082(2) 0.1890(4) 1.0338(3) 0.0293(13) Uani 1 1 d . . . C12 C 1.4648(2) -0.0536(4) 0.8039(3) 0.0295(13) Uani 1 1 d . . . C13A C 1.2887(2) 0.1041(4) 1.0000(3) 0.0340(14) Uani 1 1 d . . . C13 C 1.4126(2) -0.1065(4) 0.7713(3) 0.0318(13) Uani 1 1 d . . . C14 C 1.3647(2) -0.0370(4) 0.7359(3) 0.0267(13) Uani 1 1 d . . . C14A C 1.2447(2) 0.1321(4) 0.9395(3) 0.0269(13) Uani 1 1 d . . . C15 C 1.3045(2) -0.0588(4) 0.6910(2) 0.0268(13) Uani 1 1 d . . . H15A H 1.2941 -0.1270 0.6856 0.032 Uiso 1 1 calc R . . C15A C 1.2149(2) 0.0704(4) 0.8906(3) 0.0311(14) Uani 1 1 d . . . H15B H 1.2251 0.0023 0.8986 0.037 Uiso 1 1 calc R . . C16 C 1.2581(2) 0.0049(4) 0.6535(2) 0.0260(12) Uani 1 1 d . . . C16A C 1.1719(2) 0.0923(4) 0.8310(3) 0.0296(13) Uani 1 1 d . . . C17 C 1.2014(2) -0.0251(4) 0.6008(2) 0.0258(13) Uani 1 1 d . . . C17A C 1.1433(3) 0.0214(4) 0.7826(3) 0.0420(17) Uani 1 1 d . . . C18 C 1.1690(2) 0.0591(4) 0.5753(2) 0.0274(13) Uani 1 1 d . . . C18A C 1.1035(3) 0.0700(4) 0.7320(3) 0.0364(15) Uani 1 1 d . . . C19 C 1.2056(2) 0.1425(4) 0.6134(3) 0.0252(13) Uani 1 1 d . . . C19A C 1.1065(2) 0.1745(4) 0.7498(3) 0.0317(14) Uani 1 1 d . . . C20 C 1.1892(2) 0.2425(4) 0.6057(2) 0.0246(12) Uani 1 1 d . . . C20A C 1.0681(2) 0.2523(4) 0.7141(3) 0.0311(13) Uani 1 1 d . . . C21 C 1.1440(2) 0.4749(4) 0.6061(3) 0.0394(16) Uani 1 1 d . . . H21A H 1.1486 0.5463 0.6136 0.059 Uiso 1 1 calc R . . H21B H 1.1158 0.4480 0.6211 0.059 Uiso 1 1 calc R . . H21C H 1.1270 0.4625 0.5621 0.059 Uiso 1 1 calc R . . C21A C 0.9748(3) 0.4305(5) 0.6348(3) 0.055(2) Uani 1 1 d . . . H21D H 0.9530 0.4939 0.6276 0.082 Uiso 1 1 calc R . . H21E H 0.9475 0.3774 0.6356 0.082 Uiso 1 1 calc R . . H21F H 0.9864 0.4180 0.6019 0.082 Uiso 1 1 calc R . . C22 C 1.2647(2) 0.5842(4) 0.6926(3) 0.0337(15) Uani 1 1 d . . . H22A H 1.2357 0.6222 0.6564 0.040 Uiso 1 1 calc R . . H22B H 1.3074 0.6065 0.7031 0.040 Uiso 1 1 calc R . . C22A C 1.0338(3) 0.6216(5) 0.7093(3) 0.0434(16) Uani 1 1 d . . . H22C H 0.9878 0.6214 0.6878 0.052 Uiso 1 1 calc R . . H22D H 1.0468 0.6624 0.7466 0.052 Uiso 1 1 calc R . . C23 C 1.2505(3) 0.6054(5) 0.7462(3) 0.0541(19) Uani 1 1 d . . . H23A H 1.2531 0.6767 0.7540 0.081 Uiso 1 1 calc R . . H23B H 1.2807 0.5710 0.7827 0.081 Uiso 1 1 calc R . . H23C H 1.2085 0.5821 0.7362 0.081 Uiso 1 1 calc R . . C23A C 1.0575(4) 0.6669(5) 0.6695(4) 0.070(2) Uani 1 1 d . . . H23D H 1.0385 0.7321 0.6560 0.105 Uiso 1 1 calc R . . H23E H 1.0471 0.6246 0.6337 0.105 Uiso 1 1 calc R . . H23F H 1.1027 0.6741 0.6921 0.105 Uiso 1 1 calc R . . C24 C 1.5051(2) 0.4994(4) 0.8279(3) 0.0279(13) Uani 1 1 d . . . H24A H 1.4862 0.5410 0.7908 0.033 Uiso 1 1 calc R . . H24B H 1.5508 0.5022 0.8439 0.033 Uiso 1 1 calc R . . C24A C 1.2271(3) 0.7129(5) 0.9276(3) 0.0536(19) Uani 1 1 d . . . H24C H 1.2319 0.7445 0.9659 0.064 Uiso 1 1 calc R . . H24D H 1.1860 0.7321 0.8946 0.064 Uiso 1 1 calc R . . C25 C 1.4872(3) 0.5404(4) 0.8760(3) 0.0410(16) Uani 1 1 d . . . H25A H 1.5064 0.6054 0.8896 0.061 Uiso 1 1 calc R . . H25B H 1.5019 0.4952 0.9110 0.061 Uiso 1 1 calc R . . H25C H 1.4420 0.5466 0.8583 0.061 Uiso 1 1 calc R . . C25A C 1.2772(4) 0.7498(5) 0.9124(4) 0.072(2) Uani 1 1 d . . . H25D H 1.2746 0.8219 0.9083 0.108 Uiso 1 1 calc R . . H25E H 1.2718 0.7202 0.8738 0.108 Uiso 1 1 calc R . . H25F H 1.3180 0.7313 0.9451 0.108 Uiso 1 1 calc R . . C26 C 1.5854(2) 0.2964(4) 0.8693(2) 0.0285(13) Uani 1 1 d . . . H26A H 1.6069 0.3595 0.8734 0.043 Uiso 1 1 calc R . . H26B H 1.6014 0.2474 0.8506 0.043 Uiso 1 1 calc R . . H26C H 1.5924 0.2732 0.9097 0.043 Uiso 1 1 calc R . . C26A C 1.3173(3) 0.5901(4) 1.0443(3) 0.0417(16) Uani 1 1 d . . . H26D H 1.3055 0.6563 1.0514 0.062 Uiso 1 1 calc R . . H26E H 1.3571 0.5934 1.0427 0.062 Uiso 1 1 calc R . . H26F H 1.3212 0.5460 1.0775 0.062 Uiso 1 1 calc R . . C27 C 1.5277(3) -0.0884(4) 0.8479(3) 0.0368(15) Uani 1 1 d . . . H27A H 1.5278 -0.1607 0.8502 0.055 Uiso 1 1 calc R . . H27B H 1.5387 -0.0605 0.8883 0.055 Uiso 1 1 calc R . . H27C H 1.5581 -0.0670 0.8341 0.055 Uiso 1 1 calc R . . C27A C 1.3551(3) 0.1995(5) 1.0989(3) 0.0396(15) Uani 1 1 d . . . H27D H 1.3594 0.1364 1.1201 0.059 Uiso 1 1 calc R . . H27E H 1.3415 0.2506 1.1185 0.059 Uiso 1 1 calc R . . H27F H 1.3951 0.2184 1.1009 0.059 Uiso 1 1 calc R . . C28A C 1.3125(3) 0.0007(4) 1.0191(3) 0.0388(16) Uani 1 1 d . . . H28A H 1.2775 -0.0466 1.0015 0.047 Uiso 1 1 calc R . . H28B H 1.3313 -0.0047 1.0642 0.047 Uiso 1 1 calc R . . C28 C 1.4029(3) -0.2151(4) 0.7757(3) 0.0421(17) Uani 1 1 d . . . H28C H 1.4413 -0.2512 0.7829 0.051 Uiso 1 1 calc R . . H28D H 1.3691 -0.2387 0.7367 0.051 Uiso 1 1 calc R . . C29A C 1.3614(3) -0.0260(5) 0.9974(3) 0.0519(19) Uani 1 1 d . . . H29A H 1.3752 -0.0943 1.0090 0.078 Uiso 1 1 calc R . . H29B H 1.3970 0.0187 1.0165 0.078 Uiso 1 1 calc R . . H29C H 1.3430 -0.0194 0.9529 0.078 Uiso 1 1 calc R . . C29 C 1.3866(3) -0.2370(5) 0.8271(4) 0.070(2) Uani 1 1 d . . . H29D H 1.3899 -0.3083 0.8351 0.105 Uiso 1 1 calc R . . H29E H 1.3440 -0.2152 0.8154 0.105 Uiso 1 1 calc R . . H29F H 1.4153 -0.2017 0.8640 0.105 Uiso 1 1 calc R . . C30 C 1.1844(2) -0.1290(4) 0.5787(3) 0.0313(14) Uani 1 1 d . . . H30A H 1.2227 -0.1657 0.5864 0.038 Uiso 1 1 calc R . . H30B H 1.1576 -0.1280 0.5340 0.038 Uiso 1 1 calc R . . C30A C 1.1594(3) -0.0879(5) 0.7893(3) 0.0521(19) Uani 1 1 d . . . H30C H 1.1670 -0.1112 0.8304 0.062 Uiso 1 1 calc R . . H30D H 1.1244 -0.1264 0.7584 0.062 Uiso 1 1 calc R . . C31 C 1.1508(3) -0.1835(4) 0.6090(3) 0.0403(16) Uani 1 1 d . . . H31A H 1.1391 -0.2495 0.5910 0.060 Uiso 1 1 calc R . . H31B H 1.1134 -0.1467 0.6026 0.060 Uiso 1 1 calc R . . H31C H 1.1782 -0.1894 0.6529 0.060 Uiso 1 1 calc R . . C31A C 1.2169(5) -0.1027(6) 0.7806(4) 0.091(3) Uani 1 1 d . . . H31D H 1.2265 -0.1734 0.7826 0.137 Uiso 1 1 calc R . . H31E H 1.2519 -0.0677 0.8129 0.137 Uiso 1 1 calc R . . H31F H 1.2097 -0.0765 0.7407 0.137 Uiso 1 1 calc R . . C32 C 1.1079(2) 0.0617(4) 0.5181(3) 0.0398(16) Uani 1 1 d . . . H32A H 1.0983 -0.0045 0.4999 0.060 Uiso 1 1 calc R . . H32B H 1.1109 0.1081 0.4888 0.060 Uiso 1 1 calc R . . H32C H 1.0750 0.0832 0.5283 0.060 Uiso 1 1 calc R . . C32A C 1.0703(3) 0.0238(5) 0.6709(3) 0.0498(18) Uani 1 1 d . . . H32D H 1.0834 -0.0453 0.6731 0.075 Uiso 1 1 calc R . . H32E H 1.0801 0.0596 0.6416 0.075 Uiso 1 1 calc R . . H32F H 1.0254 0.0264 0.6576 0.075 Uiso 1 1 calc R . . C33A C 1.0134(2) 0.2202(4) 0.6554(3) 0.0328(14) Uani 1 1 d . . . C33 C 1.1318(2) 0.2762(4) 0.5507(3) 0.0289(13) Uani 1 1 d . . . C34 C 1.1385(3) 0.3092(5) 0.5015(3) 0.0391(15) Uani 1 1 d . . . H34A H 1.1777 0.3033 0.5014 0.047 Uiso 1 1 calc R . . C34A C 0.9606(3) 0.1849(5) 0.6575(3) 0.0459(17) Uani 1 1 d . . . H34B H 0.9575 0.1877 0.6947 0.055 Uiso 1 1 calc R . . C35A C 0.9121(3) 0.1452(6) 0.6054(3) 0.053(2) Uani 1 1 d . . . H35A H 0.8757 0.1222 0.6071 0.064 Uiso 1 1 calc R . . C35 C 1.0883(3) 0.3519(5) 0.4508(3) 0.053(2) Uani 1 1 d . . . H35B H 1.0928 0.3720 0.4158 0.064 Uiso 1 1 calc R . . C36A C 0.9165(3) 0.1392(5) 0.5521(3) 0.0436(17) Uani 1 1 d . . . H36A H 0.8836 0.1102 0.5172 0.052 Uiso 1 1 calc R . . C36 C 1.0320(3) 0.3640(5) 0.4530(3) 0.0493(19) Uani 1 1 d . . . H36B H 0.9986 0.3973 0.4207 0.059 Uiso 1 1 calc R . . C37A C 0.9687(2) 0.1751(4) 0.5480(3) 0.0327(14) Uani 1 1 d . . . H37A H 0.9720 0.1714 0.5109 0.039 Uiso 1 1 calc R . . C37 C 1.0245(2) 0.3283(4) 0.5014(3) 0.0346(14) Uani 1 1 d . . . H37B H 0.9855 0.3345 0.5018 0.041 Uiso 1 1 calc R . . C38 C 1.0735(2) 0.2831(4) 0.5498(2) 0.0260(13) Uani 1 1 d . . . C38A C 1.0157(2) 0.2163(4) 0.6001(3) 0.0314(14) Uani 1 1 d . . . C39 C 1.3254(2) 0.2001(4) 0.8545(3) 0.0274(13) Uani 1 1 d . . . H39A H 1.3003 0.1797 0.8757 0.033 Uiso 1 1 calc R . . C40 C 1.3921(2) 0.1651(5) 0.8918(3) 0.0363(15) Uani 1 1 d . . . H40A H 1.3922 0.0930 0.8987 0.044 Uiso 1 1 calc R . . H40B H 1.4157 0.1772 0.8683 0.044 Uiso 1 1 calc R . . C41 C 1.4242(3) 0.2176(5) 0.9532(3) 0.0412(16) Uani 1 1 d . . . H41A H 1.4025 0.2024 0.9781 0.049 Uiso 1 1 calc R . . H41B H 1.4676 0.1941 0.9756 0.049 Uiso 1 1 calc R . . C42 C 1.4235(3) 0.3278(5) 0.9429(3) 0.0421(16) Uani 1 1 d . . . H42A H 1.4468 0.3427 0.9195 0.051 Uiso 1 1 calc R . . H42B H 1.4445 0.3618 0.9828 0.051 Uiso 1 1 calc R . . C43 C 1.3573(2) 0.3674(5) 0.9081(3) 0.0342(14) Uani 1 1 d . . . H43A H 1.3350 0.3580 0.9330 0.041 Uiso 1 1 calc R . . H43B H 1.3586 0.4391 0.9007 0.041 Uiso 1 1 calc R . . C44 C 1.3227(2) 0.3147(4) 0.8477(2) 0.0253(12) Uani 1 1 d . . . H44A H 1.3419 0.3335 0.8206 0.030 Uiso 1 1 calc R . . Zn1B Zn 0.80490(3) 0.38369(4) 0.64995(3) 0.02302(15) Uani 1 1 d . . . Zn1C Zn 0.65558(3) 0.25610(4) 0.77106(3) 0.02242(15) Uani 1 1 d . . . O2 O 0.91784(15) 0.3129(3) 0.90444(17) 0.0314(9) Uani 1 1 d . . . N1B N 0.83996(17) 0.2550(3) 0.69780(19) 0.0234(10) Uani 1 1 d . . . N1C N 0.72809(18) 0.1779(3) 0.83899(19) 0.0231(10) Uani 1 1 d . . . N2C N 0.60030(18) 0.1291(3) 0.7471(2) 0.0227(10) Uani 1 1 d . . . N2B N 0.76034(18) 0.3034(3) 0.57019(19) 0.0233(10) Uani 1 1 d . . . N3B N 0.78877(19) 0.5073(3) 0.5963(2) 0.0242(10) Uani 1 1 d . . . N3C N 0.57399(18) 0.3364(3) 0.7267(2) 0.0234(10) Uani 1 1 d . . . N4C N 0.70072(18) 0.3841(3) 0.81406(19) 0.0225(10) Uani 1 1 d . . . N4B N 0.8739(2) 0.4562(3) 0.7224(2) 0.0285(11) Uani 1 1 d . . . N5B N 0.73519(19) 0.4208(3) 0.6821(2) 0.0296(11) Uani 1 1 d . . . H5BA H 0.7506 0.3970 0.7214 0.035 Uiso 1 1 calc R . . H5BC H 0.7351 0.4886 0.6849 0.035 Uiso 1 1 calc R . . N5C N 0.6929(2) 0.2302(3) 0.7064(2) 0.0294(11) Uani 1 1 d . . . H5CA H 0.7341 0.2476 0.7260 0.035 Uiso 1 1 calc R . . H5CC H 0.6917 0.1629 0.7004 0.035 Uiso 1 1 calc R . . C1B C 0.8839(2) 0.2448(4) 0.7583(2) 0.0258(12) Uani 1 1 d . . . C1C C 0.7818(2) 0.2124(4) 0.8865(3) 0.0251(12) Uani 1 1 d . . . C2C C 0.8176(2) 0.1315(4) 0.9246(3) 0.0268(13) Uani 1 1 d . . . C2B C 0.8854(2) 0.1402(4) 0.7755(3) 0.0279(13) Uani 1 1 d . . . C3B C 0.8438(2) 0.0918(4) 0.7252(3) 0.0292(13) Uani 1 1 d . A . C3C C 0.7865(2) 0.0466(4) 0.8981(3) 0.0258(13) Uani 1 1 d . . . C4C C 0.7299(2) 0.0767(4) 0.8444(3) 0.0262(13) Uani 1 1 d . . . C4B C 0.8159(2) 0.1627(4) 0.6758(3) 0.0251(12) Uani 1 1 d . . . C5C C 0.6832(2) 0.0126(4) 0.8065(2) 0.0266(13) Uani 1 1 d . . . H5CB H 0.6936 -0.0556 0.8116 0.032 Uiso 1 1 calc R . . C5B C 0.7753(2) 0.1414(4) 0.6170(2) 0.0256(13) Uani 1 1 d . . . H5BB H 0.7613 0.0748 0.6096 0.031 Uiso 1 1 calc R . . C6B C 0.7515(2) 0.2024(4) 0.5664(2) 0.0222(12) Uani 1 1 d . . . C6C C 0.6239(2) 0.0344(4) 0.7626(3) 0.0268(13) Uani 1 1 d . . . C7B C 0.7119(2) 0.1738(4) 0.5041(2) 0.0242(12) Uani 1 1 d . . . C7C C 0.5744(2) -0.0360(4) 0.7276(3) 0.0260(12) Uani 1 1 d . . . C8B C 0.6981(2) 0.2563(4) 0.4700(2) 0.0254(12) Uani 1 1 d . . . C8C C 0.5221(2) 0.0183(4) 0.6928(3) 0.0267(13) Uani 1 1 d . . . C9C C 0.5396(2) 0.1224(4) 0.7059(2) 0.0242(12) Uani 1 1 d . . . C9B C 0.7277(2) 0.3370(4) 0.5105(2) 0.0213(11) Uani 1 1 d . . . C10C C 0.5002(2) 0.2010(4) 0.6816(2) 0.0232(12) Uani 1 1 d . . . H10C H 0.4579 0.1858 0.6556 0.028 Uiso 1 1 calc R . . C10B C 0.7221(2) 0.4378(4) 0.4953(2) 0.0248(12) Uani 1 1 d . . . H10D H 0.6977 0.4543 0.4535 0.030 Uiso 1 1 calc R . . C11B C 0.7493(2) 0.5163(4) 0.5359(3) 0.0250(12) Uani 1 1 d . . . C11C C 0.5159(2) 0.3015(4) 0.6913(2) 0.0216(11) Uani 1 1 d . . . C12C C 0.4722(2) 0.3811(4) 0.6640(2) 0.0216(11) Uani 1 1 d . . . C12B C 0.7357(2) 0.6201(4) 0.5182(3) 0.0274(13) Uani 1 1 d . . . C13B C 0.7684(2) 0.6719(4) 0.5708(3) 0.0270(12) Uani 1 1 d . . . C13C C 0.5060(2) 0.4673(4) 0.6836(3) 0.0264(13) Uani 1 1 d . . . C14C C 0.5695(2) 0.4382(4) 0.7238(3) 0.0255(12) Uani 1 1 d . . . C14B C 0.8024(2) 0.6032(4) 0.6182(3) 0.0307(13) Uani 1 1 d . . . C15C C 0.6179(2) 0.5021(4) 0.7526(2) 0.0204(11) Uani 1 1 d . . . H15C H 0.6090 0.5703 0.7439 0.024 Uiso 1 1 calc R . . C15B C 0.8463(2) 0.6236(4) 0.6778(3) 0.0307(14) Uani 1 1 d . . . H15D H 0.8522 0.6917 0.6882 0.037 Uiso 1 1 calc R . . C16C C 0.6799(2) 0.4781(4) 0.7939(3) 0.0260(13) Uani 1 1 d . . . C16B C 0.8827(3) 0.5590(4) 0.7243(3) 0.0316(14) Uani 1 1 d . . . C17C C 0.7296(2) 0.5486(4) 0.8224(2) 0.0265(13) Uani 1 1 d . . . C17B C 0.9349(3) 0.5853(4) 0.7817(3) 0.0341(14) Uani 1 1 d . . . C18C C 0.7805(2) 0.4973(4) 0.8613(3) 0.0286(13) Uani 1 1 d . . . C18B C 0.9587(3) 0.5026(4) 0.8143(3) 0.0320(14) Uani 1 1 d . . . C19C C 0.7621(2) 0.3929(4) 0.8579(3) 0.0271(12) Uani 1 1 d . . . C19B C 0.9189(2) 0.4200(4) 0.7767(3) 0.0278(13) Uani 1 1 d . . . C20C C 0.7975(2) 0.3147(4) 0.8950(2) 0.0261(12) Uani 1 1 d . . . C20B C 0.9237(2) 0.3194(4) 0.7935(2) 0.0238(12) Uani 1 1 d . . . C21C C 0.8771(2) 0.1316(4) 0.9821(3) 0.0376(15) Uani 1 1 d . . . H21G H 0.8861 0.0645 0.9989 0.056 Uiso 1 1 calc R . . H21H H 0.8736 0.1763 1.0118 0.056 Uiso 1 1 calc R . . H21I H 0.9108 0.1540 0.9732 0.056 Uiso 1 1 calc R . . C21B C 0.9217(3) 0.0916(4) 0.8368(3) 0.0407(16) Uani 1 1 d . . . H21J H 0.9115 0.0210 0.8336 0.061 Uiso 1 1 calc R . . H21K H 0.9109 0.1224 0.8669 0.061 Uiso 1 1 calc R . . H21L H 0.9662 0.0997 0.8498 0.061 Uiso 1 1 calc R . . C22C C 0.8041(2) -0.0596(4) 0.9190(3) 0.0302(13) Uani 1 1 d . . . H22E H 0.7657 -0.0996 0.9046 0.036 Uiso 1 1 calc R . . H22F H 0.8248 -0.0613 0.9642 0.036 Uiso 1 1 calc R . . C22B C 0.8272(3) -0.0164(4) 0.7185(3) 0.0442(17) Uani 1 1 d . . . C23C C 0.8468(3) -0.1063(4) 0.8959(3) 0.0421(16) Uani 1 1 d . . . H23G H 0.8507 -0.1772 0.9051 0.063 Uiso 1 1 calc R . . H23H H 0.8878 -0.0752 0.9162 0.063 Uiso 1 1 calc R . . H23I H 0.8294 -0.0966 0.8517 0.063 Uiso 1 1 calc R . . C23D C 0.7651(5) -0.0308(8) 0.7200(6) 0.056(3) Uani 0.60 1 d P A 1 H23J H 0.7692 -0.0109 0.7601 0.083 Uiso 0.60 1 calc PR A 1 H23K H 0.7531 -0.1006 0.7128 0.083 Uiso 0.60 1 calc PR A 1 H23L H 0.7333 0.0098 0.6881 0.083 Uiso 0.60 1 calc PR A 1 C23B C 0.8762(10) -0.0713(17) 0.7133(10) 0.082(7) Uiso 0.40 1 d P A 2 H23M H 0.9137 -0.0701 0.7526 0.124 Uiso 0.40 1 calc PR A 2 H23N H 0.8850 -0.0411 0.6818 0.124 Uiso 0.40 1 calc PR A 2 H23O H 0.8628 -0.1399 0.7020 0.124 Uiso 0.40 1 calc PR A 2 C24B C 0.6940(2) 0.0687(4) 0.4811(3) 0.0255(13) Uani 1 1 d . . . H24E H 0.6564 0.0702 0.4412 0.031 Uiso 1 1 calc R . . H24F H 0.6837 0.0317 0.5101 0.031 Uiso 1 1 calc R . . C24C C 0.5813(3) -0.1462(4) 0.7282(3) 0.0363(15) Uani 1 1 d . . . H24G H 0.6143 -0.1671 0.7685 0.044 Uiso 1 1 calc R . . H24H H 0.5419 -0.1776 0.7225 0.044 Uiso 1 1 calc R . . C25B C 0.7456(3) 0.0146(4) 0.4739(3) 0.0355(15) Uani 1 1 d . . . H25G H 0.7310 -0.0512 0.4567 0.053 Uiso 1 1 calc R . . H25H H 0.7818 0.0080 0.5139 0.053 Uiso 1 1 calc R . . H25I H 0.7572 0.0522 0.4465 0.053 Uiso 1 1 calc R . . C25C C 0.5971(3) -0.1807(5) 0.6794(3) 0.057(2) Uani 1 1 d . . . H25J H 0.6115 -0.2494 0.6874 0.085 Uiso 1 1 calc R . . H25K H 0.6300 -0.1389 0.6790 0.085 Uiso 1 1 calc R . . H25L H 0.5602 -0.1766 0.6398 0.085 Uiso 1 1 calc R . . C26B C 0.6573(2) 0.2637(4) 0.4028(2) 0.0319(13) Uani 1 1 d . . . H26G H 0.6736 0.2208 0.3812 0.048 Uiso 1 1 calc R . . H26H H 0.6566 0.3323 0.3895 0.048 Uiso 1 1 calc R . . H26I H 0.6151 0.2430 0.3935 0.048 Uiso 1 1 calc R . . C26C C 0.4596(2) -0.0184(4) 0.6494(3) 0.0342(14) Uani 1 1 d . . . H26J H 0.4586 -0.0907 0.6520 0.051 Uiso 1 1 calc R . . H26K H 0.4505 0.0009 0.6078 0.051 Uiso 1 1 calc R . . H26L H 0.4283 0.0102 0.6599 0.051 Uiso 1 1 calc R . . C27C C 0.4045(2) 0.3709(4) 0.6222(3) 0.0308(13) Uani 1 1 d . . . H27G H 0.3830 0.4323 0.6226 0.046 Uiso 1 1 calc R . . H27H H 0.3874 0.3159 0.6359 0.046 Uiso 1 1 calc R . . H27I H 0.3985 0.3579 0.5806 0.046 Uiso 1 1 calc R . . C27B C 0.6930(2) 0.6563(4) 0.4560(3) 0.0303(13) Uani 1 1 d . . . H27J H 0.7030 0.7252 0.4517 0.045 Uiso 1 1 calc R . . H27K H 0.6500 0.6521 0.4498 0.045 Uiso 1 1 calc R . . H27L H 0.6979 0.6155 0.4254 0.045 Uiso 1 1 calc R . . C28B C 0.7639(3) 0.7822(4) 0.5784(3) 0.0357(15) Uani 1 1 d . . . H28E H 0.8029 0.8061 0.6126 0.043 Uiso 1 1 calc R . . H28F H 0.7586 0.8165 0.5407 0.043 Uiso 1 1 calc R . . C28C C 0.4826(3) 0.5708(4) 0.6662(3) 0.0323(14) Uani 1 1 d . . . H28G H 0.5077 0.6162 0.7001 0.039 Uiso 1 1 calc R . . H28H H 0.4390 0.5746 0.6594 0.039 Uiso 1 1 calc R . . C29C C 0.4862(3) 0.6031(5) 0.6088(3) 0.0443(17) Uani 1 1 d . . . H29G H 0.4710 0.6711 0.5987 0.067 Uiso 1 1 calc R . . H29H H 0.4606 0.5592 0.5749 0.067 Uiso 1 1 calc R . . H29I H 0.5294 0.5998 0.6155 0.067 Uiso 1 1 calc R . . C29B C 0.7104(3) 0.8064(5) 0.5911(3) 0.0555(19) Uani 1 1 d . . . H29J H 0.7051 0.8783 0.5905 0.083 Uiso 1 1 calc R . . H29K H 0.7185 0.7806 0.6313 0.083 Uiso 1 1 calc R . . H29L H 0.6725 0.7762 0.5597 0.083 Uiso 1 1 calc R . . C30C C 0.7257(3) 0.6580(4) 0.8075(3) 0.0341(14) Uani 1 1 d . . . H30E H 0.7545 0.6953 0.8441 0.041 Uiso 1 1 calc R . . H30F H 0.6830 0.6821 0.7956 0.041 Uiso 1 1 calc R . . C30B C 0.9574(3) 0.6906(4) 0.8006(3) 0.0397(15) Uani 1 1 d . . . H30G H 1.0031 0.6902 0.8251 0.048 Uiso 1 1 calc R . . H30H H 0.9472 0.7307 0.7635 0.048 Uiso 1 1 calc R . . C31B C 0.9289(3) 0.7372(5) 0.8370(4) 0.062(2) Uani 1 1 d . . . H31G H 0.9455 0.8041 0.8489 0.092 Uiso 1 1 calc R . . H31H H 0.9388 0.6976 0.8737 0.092 Uiso 1 1 calc R . . H31I H 0.8838 0.7404 0.8123 0.092 Uiso 1 1 calc R . . C31C C 0.7425(3) 0.6759(4) 0.7556(3) 0.0448(16) Uani 1 1 d . . . H31J H 0.7442 0.7471 0.7494 0.067 Uiso 1 1 calc R . . H31K H 0.7109 0.6456 0.7181 0.067 Uiso 1 1 calc R . . H31L H 0.7831 0.6463 0.7659 0.067 Uiso 1 1 calc R . . C32C C 0.8444(3) 0.5430(4) 0.8952(3) 0.0390(16) Uani 1 1 d . . . H32G H 0.8419 0.6140 0.8862 0.058 Uiso 1 1 calc R . . H32H H 0.8729 0.5114 0.8820 0.058 Uiso 1 1 calc R . . H32I H 0.8597 0.5334 0.9392 0.058 Uiso 1 1 calc R . . C32B C 1.0141(3) 0.4976(4) 0.8754(3) 0.0477(18) Uani 1 1 d . . . H32J H 1.0330 0.5634 0.8867 0.071 Uiso 1 1 calc R . . H32K H 1.0445 0.4512 0.8737 0.071 Uiso 1 1 calc R . . H32L H 1.0013 0.4751 0.9059 0.071 Uiso 1 1 calc R . . C33B C 0.9770(2) 0.2878(4) 0.8525(2) 0.0246(13) Uani 1 1 d . . . C33C C 0.8538(2) 0.3468(4) 0.9515(2) 0.0247(12) Uani 1 1 d . . . C34B C 1.0306(2) 0.2534(4) 0.8508(3) 0.0321(13) Uani 1 1 d . . . H34C H 1.0336 0.2570 0.8136 0.038 Uiso 1 1 calc R . . C34C C 0.8458(3) 0.3848(4) 0.9997(3) 0.0348(14) Uani 1 1 d . . . H34D H 0.8058 0.3824 0.9983 0.042 Uiso 1 1 calc R . . C35B C 1.0800(2) 0.2140(4) 0.9024(3) 0.0334(14) Uani 1 1 d . . . H35C H 1.1165 0.1914 0.9008 0.040 Uiso 1 1 calc R . . C35C C 0.8950(3) 0.4264(4) 1.0503(3) 0.0386(15) Uani 1 1 d . . . H35D H 0.8887 0.4525 1.0831 0.046 Uiso 1 1 calc R . . C36B C 1.0743(2) 0.2086(4) 0.9560(3) 0.0327(14) Uani 1 1 d . . . H36C H 1.1075 0.1821 0.9917 0.039 Uiso 1 1 calc R . . C36C C 0.9520(2) 0.4291(4) 1.0521(3) 0.0357(15) Uani 1 1 d . . . H36D H 0.9858 0.4567 1.0868 0.043 Uiso 1 1 calc R . . C37C C 0.9620(2) 0.3928(4) 1.0050(3) 0.0335(14) Uani 1 1 d . . . H37C H 1.0020 0.3975 1.0067 0.040 Uiso 1 1 calc R . . C37B C 1.0214(2) 0.2409(4) 0.9589(3) 0.0297(13) Uani 1 1 d . . . H37D H 1.0177 0.2349 0.9956 0.036 Uiso 1 1 calc R . . C38B C 0.9734(2) 0.2824(4) 0.9067(2) 0.0241(12) Uani 1 1 d . . . C38C C 0.9133(2) 0.3490(4) 0.9546(3) 0.0282(13) Uani 1 1 d . . . C45 C 0.6681(2) 0.3896(4) 0.6500(3) 0.0269(12) Uani 1 1 d . . . H45A H 0.6466 0.4098 0.6748 0.032 Uiso 1 1 calc R . . C46 C 0.6369(2) 0.4380(5) 0.5879(3) 0.0363(15) Uani 1 1 d . . . H46A H 0.6612 0.4242 0.5653 0.044 Uiso 1 1 calc R . . H46B H 0.6361 0.5105 0.5930 0.044 Uiso 1 1 calc R . . C47 C 0.5708(3) 0.4004(5) 0.5510(3) 0.0485(18) Uani 1 1 d . . . H47A H 0.5517 0.4325 0.5104 0.058 Uiso 1 1 calc R . . H47B H 0.5457 0.4172 0.5723 0.058 Uiso 1 1 calc R . . C48 C 0.5716(3) 0.2870(6) 0.5433(3) 0.052(2) Uani 1 1 d . . . H48A H 0.5287 0.2623 0.5196 0.062 Uiso 1 1 calc R . . H48B H 0.5955 0.2702 0.5206 0.062 Uiso 1 1 calc R . . C49 C 0.6009(3) 0.2388(5) 0.6049(3) 0.0406(16) Uani 1 1 d . . . H49A H 0.6022 0.1664 0.5998 0.049 Uiso 1 1 calc R . . H49B H 0.5752 0.2520 0.6261 0.049 Uiso 1 1 calc R . . C50 C 0.6667(2) 0.2769(4) 0.6439(3) 0.0280(13) Uani 1 1 d . . . H50A H 0.6932 0.2574 0.6240 0.034 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 0.0221(3) 0.0155(3) 0.0266(4) -0.0025(3) 0.0073(3) -0.0014(3) Zn1A 0.0249(3) 0.0179(3) 0.0259(4) -0.0015(3) 0.0059(3) 0.0009(3) O1 0.0194(18) 0.039(2) 0.029(2) -0.005(2) 0.0064(17) -0.0060(17) N1 0.017(2) 0.016(2) 0.029(3) -0.003(2) 0.006(2) -0.0052(18) N1A 0.027(2) 0.023(2) 0.027(3) -0.005(2) 0.007(2) 0.012(2) N2 0.023(2) 0.012(2) 0.023(2) -0.0034(19) 0.0041(19) -0.0016(18) N2A 0.028(2) 0.027(3) 0.026(3) 0.004(2) 0.007(2) 0.008(2) N3A 0.023(2) 0.027(3) 0.021(3) 0.000(2) 0.002(2) 0.0007(19) N3 0.022(2) 0.017(2) 0.026(3) -0.002(2) 0.004(2) 0.0001(18) N4 0.023(2) 0.023(2) 0.021(3) -0.001(2) 0.006(2) -0.0027(19) N4A 0.024(2) 0.015(2) 0.026(3) 0.001(2) 0.005(2) 0.0012(19) N5 0.028(2) 0.019(2) 0.040(3) -0.006(2) 0.017(2) -0.0033(19) N5A 0.036(3) 0.024(3) 0.030(3) -0.002(2) 0.012(2) 0.002(2) C1 0.025(3) 0.014(3) 0.026(3) 0.002(2) 0.008(2) 0.000(2) C1A 0.024(3) 0.028(3) 0.028(3) 0.003(2) 0.004(3) 0.009(2) C2 0.024(3) 0.023(3) 0.022(3) 0.003(2) 0.001(2) 0.000(2) C2A 0.035(3) 0.038(4) 0.028(3) 0.001(3) 0.008(3) 0.008(3) C3A 0.041(3) 0.028(3) 0.041(4) 0.004(3) 0.018(3) 0.014(3) C3 0.038(3) 0.014(3) 0.031(3) -0.002(2) 0.017(3) -0.002(2) C4 0.023(3) 0.013(3) 0.029(3) 0.000(2) 0.003(2) 0.000(2) C4A 0.041(3) 0.021(3) 0.032(4) 0.002(3) 0.014(3) 0.007(3) C5 0.042(3) 0.012(3) 0.023(3) 0.006(2) 0.015(3) 0.000(2) C5A 0.051(4) 0.015(3) 0.043(4) -0.009(3) 0.021(3) -0.002(3) C6 0.026(3) 0.021(3) 0.022(3) -0.002(2) 0.010(2) -0.003(2) C6A 0.034(3) 0.015(3) 0.037(4) -0.005(3) 0.008(3) 0.005(2) C7 0.024(3) 0.024(3) 0.023(3) -0.002(2) 0.009(2) -0.004(2) C7A 0.045(4) 0.022(3) 0.047(4) -0.010(3) 0.020(3) 0.003(3) C8 0.022(3) 0.022(3) 0.022(3) -0.005(2) 0.006(2) -0.005(2) C8A 0.041(3) 0.032(3) 0.030(3) -0.008(3) 0.019(3) 0.000(3) C9 0.032(3) 0.014(3) 0.021(3) -0.005(2) 0.011(3) -0.006(2) C9A 0.033(3) 0.021(3) 0.026(3) -0.008(2) 0.015(3) -0.007(2) C10 0.020(3) 0.024(3) 0.031(3) 0.004(3) 0.009(2) 0.005(2) C10A 0.023(3) 0.040(4) 0.017(3) 0.003(3) 0.006(2) 0.003(2) C11A 0.026(3) 0.030(3) 0.026(3) 0.000(3) 0.008(2) -0.007(2) C11 0.027(3) 0.015(3) 0.030(3) 0.002(2) 0.012(3) 0.000(2) C12A 0.028(3) 0.032(3) 0.032(3) 0.006(3) 0.017(3) -0.001(3) C12 0.026(3) 0.024(3) 0.035(3) -0.002(3) 0.011(3) 0.006(2) C13A 0.026(3) 0.039(4) 0.035(4) 0.008(3) 0.012(3) -0.003(3) C13 0.028(3) 0.027(3) 0.037(4) 0.004(3) 0.012(3) 0.008(2) C14 0.028(3) 0.016(3) 0.038(3) -0.007(3) 0.018(3) 0.000(2) C14A 0.021(3) 0.020(3) 0.036(4) 0.011(3) 0.010(3) 0.003(2) C15 0.034(3) 0.015(3) 0.029(3) -0.005(2) 0.012(3) -0.003(2) C15A 0.033(3) 0.015(3) 0.032(4) 0.000(3) 0.003(3) -0.005(2) C16 0.026(3) 0.024(3) 0.027(3) -0.004(2) 0.010(3) -0.006(2) C16A 0.026(3) 0.026(3) 0.033(3) -0.009(3) 0.010(3) -0.002(2) C17 0.022(3) 0.024(3) 0.030(3) -0.004(3) 0.010(3) 0.000(2) C17A 0.042(3) 0.020(3) 0.041(4) -0.005(3) -0.002(3) -0.002(3) C18 0.025(3) 0.032(3) 0.023(3) -0.001(3) 0.009(3) -0.004(2) C18A 0.033(3) 0.028(3) 0.039(4) -0.016(3) 0.008(3) -0.007(3) C19 0.027(3) 0.020(3) 0.029(3) 0.000(2) 0.013(3) -0.006(2) C19A 0.020(3) 0.024(3) 0.042(4) -0.002(3) 0.006(3) 0.001(2) C20 0.018(2) 0.024(3) 0.028(3) -0.007(2) 0.007(2) -0.009(2) C20A 0.031(3) 0.037(3) 0.027(3) -0.001(3) 0.014(3) 0.001(3) C21 0.030(3) 0.029(3) 0.038(4) 0.000(3) -0.002(3) 0.004(3) C21A 0.054(4) 0.044(4) 0.045(4) -0.004(3) 0.003(4) 0.022(3) C22 0.022(3) 0.025(3) 0.035(4) -0.001(3) -0.004(3) -0.001(2) C22A 0.045(4) 0.035(4) 0.041(4) 0.008(3) 0.011(3) 0.008(3) C23 0.071(5) 0.037(4) 0.060(5) -0.015(4) 0.035(4) 0.000(4) C23A 0.082(5) 0.034(4) 0.108(7) 0.033(4) 0.055(5) 0.032(4) C24 0.023(3) 0.017(3) 0.037(3) -0.003(2) 0.007(3) -0.003(2) C24A 0.067(5) 0.029(4) 0.053(5) -0.014(3) 0.017(4) 0.000(3) C25 0.044(4) 0.027(3) 0.046(4) -0.009(3) 0.015(3) -0.007(3) C25A 0.089(6) 0.031(4) 0.089(6) 0.001(4) 0.035(5) -0.014(4) C26 0.025(3) 0.027(3) 0.027(3) -0.003(2) 0.006(3) 0.000(2) C26A 0.057(4) 0.025(3) 0.041(4) -0.016(3) 0.021(3) -0.010(3) C27 0.040(3) 0.019(3) 0.048(4) -0.003(3) 0.017(3) 0.001(2) C27A 0.036(3) 0.044(4) 0.029(4) 0.010(3) 0.006(3) -0.003(3) C28A 0.033(3) 0.027(3) 0.041(4) 0.013(3) 0.004(3) -0.003(3) C28 0.042(3) 0.012(3) 0.053(4) 0.001(3) 0.003(3) 0.002(2) C29A 0.048(4) 0.028(4) 0.072(5) 0.013(4) 0.020(4) 0.005(3) C29 0.075(5) 0.025(4) 0.103(7) 0.017(4) 0.034(5) -0.010(4) C30 0.025(3) 0.024(3) 0.035(3) -0.010(3) 0.006(3) -0.008(2) C30A 0.066(5) 0.027(4) 0.046(4) -0.004(3) 0.010(4) 0.006(3) C31 0.034(3) 0.022(3) 0.057(4) -0.010(3) 0.013(3) -0.003(3) C31A 0.157(9) 0.036(5) 0.098(7) 0.001(5) 0.072(7) 0.017(5) C32 0.030(3) 0.028(3) 0.042(4) -0.011(3) -0.001(3) -0.006(3) C32A 0.054(4) 0.027(3) 0.047(4) -0.010(3) 0.004(3) 0.002(3) C33A 0.025(3) 0.034(3) 0.033(4) -0.003(3) 0.007(3) 0.008(2) C33 0.028(3) 0.026(3) 0.025(3) -0.006(2) 0.005(3) -0.006(2) C34 0.035(3) 0.033(3) 0.042(4) 0.003(3) 0.011(3) -0.007(3) C34A 0.033(3) 0.066(5) 0.039(4) -0.004(4) 0.017(3) -0.002(3) C35A 0.028(3) 0.089(6) 0.036(4) -0.002(4) 0.009(3) -0.011(3) C35 0.046(4) 0.064(5) 0.034(4) 0.012(3) 0.006(3) -0.019(3) C36A 0.024(3) 0.065(5) 0.033(4) -0.011(3) 0.006(3) -0.011(3) C36 0.039(4) 0.040(4) 0.042(4) 0.015(3) -0.005(3) -0.001(3) C37A 0.022(3) 0.037(3) 0.028(3) -0.011(3) 0.002(2) 0.001(3) C37 0.025(3) 0.030(3) 0.034(3) -0.002(3) 0.000(3) -0.008(2) C38 0.024(3) 0.022(3) 0.024(3) -0.006(2) 0.003(2) -0.005(2) C38A 0.020(3) 0.033(3) 0.042(4) 0.001(3) 0.015(3) 0.003(2) C39 0.028(3) 0.025(3) 0.030(3) -0.003(3) 0.014(3) -0.002(2) C40 0.035(3) 0.040(4) 0.032(4) 0.009(3) 0.014(3) 0.004(3) C41 0.034(3) 0.052(4) 0.037(4) 0.008(3) 0.015(3) 0.003(3) C42 0.035(3) 0.062(4) 0.030(4) -0.007(3) 0.014(3) -0.011(3) C43 0.033(3) 0.041(4) 0.033(3) -0.008(3) 0.019(3) -0.012(3) C44 0.025(3) 0.023(3) 0.028(3) 0.000(3) 0.012(2) -0.007(2) Zn1B 0.0238(3) 0.0136(3) 0.0238(4) 0.0003(3) 0.0038(3) -0.0008(2) Zn1C 0.0207(3) 0.0143(3) 0.0273(4) 0.0001(3) 0.0066(3) 0.0006(3) O2 0.0183(18) 0.041(2) 0.029(2) 0.000(2) 0.0060(17) 0.0026(17) N1B 0.017(2) 0.022(2) 0.019(2) -0.001(2) -0.0028(18) 0.0000(19) N1C 0.021(2) 0.014(2) 0.026(3) 0.003(2) 0.0039(19) 0.0017(19) N2C 0.019(2) 0.017(2) 0.029(3) 0.002(2) 0.008(2) 0.0029(18) N2B 0.024(2) 0.013(2) 0.026(3) -0.0010(19) 0.005(2) 0.0017(18) N3B 0.027(2) 0.012(2) 0.024(3) 0.0011(19) 0.004(2) -0.0013(18) N3C 0.021(2) 0.019(2) 0.026(3) 0.000(2) 0.007(2) 0.0014(18) N4C 0.017(2) 0.018(2) 0.023(2) -0.003(2) 0.0008(19) -0.0017(18) N4B 0.029(2) 0.019(2) 0.029(3) 0.004(2) 0.006(2) 0.000(2) N5B 0.035(3) 0.017(2) 0.035(3) 0.003(2) 0.013(2) -0.001(2) N5C 0.030(2) 0.021(2) 0.041(3) 0.000(2) 0.019(2) 0.0042(19) C1B 0.023(3) 0.018(3) 0.032(3) 0.004(2) 0.008(2) 0.002(2) C1C 0.023(3) 0.023(3) 0.029(3) 0.006(2) 0.011(3) 0.005(2) C2C 0.027(3) 0.023(3) 0.026(3) 0.001(2) 0.008(3) 0.000(2) C2B 0.024(3) 0.021(3) 0.030(3) 0.004(2) 0.005(3) 0.000(2) C3B 0.029(3) 0.023(3) 0.030(3) 0.006(3) 0.008(3) 0.002(2) C3C 0.024(3) 0.022(3) 0.029(3) 0.006(2) 0.009(3) 0.007(2) C4C 0.024(3) 0.023(3) 0.028(3) 0.004(2) 0.009(3) 0.002(2) C4B 0.024(3) 0.011(3) 0.032(3) 0.000(2) 0.005(2) -0.002(2) C5C 0.027(3) 0.017(3) 0.027(3) -0.003(2) 0.005(3) 0.001(2) C5B 0.020(3) 0.020(3) 0.033(3) 0.003(2) 0.008(3) 0.000(2) C6B 0.016(2) 0.015(3) 0.029(3) -0.003(2) 0.005(2) -0.001(2) C6C 0.032(3) 0.017(3) 0.034(3) 0.001(2) 0.017(3) 0.005(2) C7B 0.022(3) 0.015(3) 0.029(3) -0.003(2) 0.006(2) -0.005(2) C7C 0.033(3) 0.014(3) 0.033(3) 0.002(2) 0.016(3) 0.002(2) C8B 0.016(2) 0.027(3) 0.025(3) -0.003(3) 0.003(2) 0.004(2) C8C 0.027(3) 0.017(3) 0.032(3) 0.001(2) 0.010(3) 0.002(2) C9C 0.024(3) 0.017(3) 0.029(3) -0.005(2) 0.010(2) -0.006(2) C9B 0.019(2) 0.023(3) 0.020(3) -0.004(2) 0.007(2) -0.004(2) C10C 0.017(2) 0.027(3) 0.023(3) 0.006(2) 0.008(2) 0.004(2) C10B 0.022(3) 0.024(3) 0.025(3) 0.004(2) 0.008(2) 0.001(2) C11B 0.021(3) 0.023(3) 0.031(3) 0.001(3) 0.012(3) -0.001(2) C11C 0.023(3) 0.021(3) 0.020(3) -0.001(2) 0.009(2) 0.001(2) C12C 0.021(3) 0.019(3) 0.018(3) 0.005(2) 0.002(2) 0.005(2) C12B 0.031(3) 0.014(3) 0.040(4) 0.006(3) 0.019(3) 0.000(2) C13B 0.027(3) 0.020(3) 0.031(3) 0.000(3) 0.010(3) -0.002(2) C13C 0.021(3) 0.019(3) 0.036(3) 0.003(2) 0.010(3) 0.004(2) C14C 0.023(3) 0.019(3) 0.033(3) 0.006(2) 0.011(3) 0.005(2) C14B 0.029(3) 0.024(3) 0.034(4) 0.004(3) 0.010(3) -0.001(2) C15C 0.023(3) 0.011(2) 0.022(3) 0.004(2) 0.005(2) 0.004(2) C15B 0.033(3) 0.019(3) 0.032(3) -0.003(3) 0.008(3) -0.007(2) C16C 0.021(3) 0.024(3) 0.030(3) -0.007(2) 0.009(3) -0.004(2) C16B 0.034(3) 0.016(3) 0.036(4) -0.007(3) 0.008(3) -0.010(2) C17C 0.027(3) 0.021(3) 0.025(3) -0.002(2) 0.006(3) 0.001(2) C17B 0.041(3) 0.028(3) 0.028(3) -0.007(3) 0.010(3) -0.009(3) C18C 0.023(3) 0.019(3) 0.037(4) -0.006(3) 0.008(3) -0.008(2) C18B 0.032(3) 0.027(3) 0.026(3) -0.006(3) 0.004(3) -0.016(2) C19C 0.025(3) 0.025(3) 0.028(3) -0.003(3) 0.009(2) 0.003(2) C19B 0.027(3) 0.019(3) 0.026(3) 0.003(2) 0.003(3) -0.004(2) C20C 0.023(3) 0.022(3) 0.027(3) -0.005(3) 0.006(2) -0.002(2) C20B 0.022(3) 0.025(3) 0.020(3) 0.002(2) 0.007(2) 0.000(2) C21C 0.027(3) 0.026(3) 0.048(4) 0.004(3) 0.006(3) 0.000(2) C21B 0.049(4) 0.025(3) 0.034(4) 0.007(3) 0.006(3) -0.006(3) C22C 0.025(3) 0.024(3) 0.033(3) 0.006(3) 0.006(3) 0.004(2) C22B 0.058(4) 0.016(3) 0.047(4) 0.008(3) 0.013(3) -0.006(3) C23C 0.045(4) 0.023(3) 0.053(4) 0.009(3) 0.018(3) 0.012(3) C23D 0.060(7) 0.033(6) 0.068(9) -0.002(6) 0.024(7) -0.013(6) C24B 0.018(3) 0.016(3) 0.029(3) -0.003(2) 0.000(2) -0.001(2) C24C 0.034(3) 0.022(3) 0.046(4) 0.002(3) 0.012(3) 0.002(2) C25B 0.041(3) 0.017(3) 0.042(4) -0.003(3) 0.013(3) 0.000(2) C25C 0.070(4) 0.020(3) 0.068(5) -0.014(3) 0.020(4) 0.013(3) C26B 0.036(3) 0.024(3) 0.028(3) -0.004(3) 0.008(3) -0.005(3) C26C 0.033(3) 0.021(3) 0.041(4) -0.003(3) 0.010(3) -0.006(2) C27C 0.025(3) 0.029(3) 0.032(3) 0.000(3) 0.007(3) 0.000(2) C27B 0.032(3) 0.024(3) 0.034(3) 0.007(3) 0.014(3) 0.002(2) C28B 0.055(4) 0.008(3) 0.033(4) -0.001(2) 0.011(3) 0.000(2) C28C 0.026(3) 0.017(3) 0.041(4) 0.004(3) 0.003(3) 0.004(2) C29C 0.050(4) 0.028(3) 0.049(4) 0.011(3) 0.018(3) 0.006(3) C29B 0.089(5) 0.022(3) 0.076(5) -0.009(4) 0.055(5) -0.001(4) C30C 0.032(3) 0.015(3) 0.047(4) -0.003(3) 0.010(3) -0.002(2) C30B 0.040(3) 0.028(3) 0.040(4) -0.010(3) 0.008(3) -0.012(3) C31B 0.065(5) 0.042(4) 0.073(6) -0.018(4) 0.027(4) -0.019(4) C31C 0.052(4) 0.019(3) 0.063(5) 0.002(3) 0.027(4) 0.001(3) C32C 0.032(3) 0.020(3) 0.047(4) 0.001(3) 0.003(3) -0.007(2) C32B 0.064(4) 0.025(3) 0.030(4) 0.000(3) 0.000(3) -0.022(3) C33B 0.016(2) 0.024(3) 0.022(3) 0.001(2) -0.001(2) -0.006(2) C33C 0.025(3) 0.019(3) 0.027(3) 0.003(2) 0.009(2) -0.002(2) C34B 0.025(3) 0.035(3) 0.032(3) 0.000(3) 0.008(3) -0.008(3) C34C 0.031(3) 0.032(3) 0.037(4) -0.004(3) 0.011(3) 0.002(3) C35B 0.023(3) 0.034(3) 0.038(4) 0.003(3) 0.009(3) 0.000(2) C35C 0.041(3) 0.038(4) 0.034(4) -0.014(3) 0.015(3) 0.003(3) C36B 0.023(3) 0.031(3) 0.031(4) 0.004(3) 0.001(3) 0.002(2) C36C 0.028(3) 0.025(3) 0.037(4) -0.007(3) -0.001(3) -0.001(2) C37C 0.015(3) 0.032(3) 0.039(4) -0.005(3) 0.000(3) 0.001(2) C37B 0.027(3) 0.030(3) 0.024(3) -0.003(3) 0.004(2) -0.008(2) C38B 0.022(3) 0.022(3) 0.026(3) -0.004(2) 0.008(2) -0.005(2) C38C 0.022(3) 0.029(3) 0.028(3) 0.011(3) 0.006(3) 0.005(2) C45 0.030(3) 0.017(3) 0.033(3) 0.000(3) 0.014(3) 0.003(2) C46 0.029(3) 0.039(4) 0.040(4) 0.007(3) 0.015(3) 0.010(3) C47 0.029(3) 0.076(5) 0.030(4) 0.006(4) 0.004(3) 0.010(3) C48 0.023(3) 0.089(6) 0.035(4) -0.007(4) 0.006(3) -0.003(3) C49 0.035(3) 0.047(4) 0.045(4) -0.012(3) 0.022(3) -0.011(3) C50 0.029(3) 0.026(3) 0.030(3) -0.007(2) 0.014(3) -0.005(2) _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 2.062(4) . ? Zn1 N4 2.074(4) . ? Zn1 N2 2.077(4) . ? Zn1 N1 2.078(4) . ? Zn1 N5 2.197(5) . ? Zn1A N2A 2.057(5) . ? Zn1A N4A 2.059(4) . ? Zn1A N3A 2.076(4) . ? Zn1A N1A 2.085(4) . ? Zn1A N5A 2.213(5) . ? O1 C38 1.380(7) . ? O1 C38A 1.399(6) . ? N1 C1 1.357(6) . ? N1 C4 1.368(7) . ? N1A C1A 1.352(7) . ? N1A C4A 1.362(7) . ? N2 C9 1.362(6) . ? N2 C6 1.378(6) . ? N2A C9A 1.347(7) . ? N2A C6A 1.375(7) . ? N3A C14A 1.374(7) . ? N3A C11A 1.401(7) . ? N3 C14 1.369(7) . ? N3 C11 1.370(6) . ? N4 C19 1.371(6) . ? N4 C16 1.381(7) . ? N4A C16A 1.371(7) . ? N4A C19A 1.379(7) . ? N5 C39 1.469(7) . ? N5A C44 1.492(6) . ? C1 C20 1.429(7) . ? C1 C2 1.458(7) . ? C1A C20A 1.408(8) . ? C1A C2A 1.486(7) . ? C2 C3 1.362(7) . ? C2 C21 1.517(7) . ? C2A C3A 1.363(8) . ? C2A C21A 1.492(8) . ? C3A C4A 1.446(8) . ? C3A C22A 1.505(8) . ? C3 C4 1.449(7) . ? C3 C22 1.497(7) . ? C4 C5 1.371(7) . ? C4A C5A 1.395(8) . ? C5 C6 1.387(7) . ? C5A C6A 1.377(8) . ? C6 C7 1.448(7) . ? C6A C7A 1.473(8) . ? C7 C8 1.352(7) . ? C7 C24 1.503(7) . ? C7A C8A 1.376(8) . ? C7A C24A 1.474(8) . ? C8 C9 1.469(7) . ? C8 C26 1.491(7) . ? C8A C9A 1.474(8) . ? C8A C26A 1.481(8) . ? C9 C10 1.384(7) . ? C9A C10A 1.398(7) . ? C10 C11 1.390(7) . ? C10A C11A 1.361(8) . ? C11A C12A 1.446(8) . ? C11 C12 1.466(7) . ? C12A C13A 1.369(8) . ? C12A C27A 1.489(7) . ? C12 C13 1.354(7) . ? C12 C27 1.485(7) . ? C13A C14A 1.432(8) . ? C13A C28A 1.505(8) . ? C13 C14 1.438(7) . ? C13 C28 1.499(8) . ? C14 C15 1.401(7) . ? C14A C15A 1.369(8) . ? C15 C16 1.383(7) . ? C15A C16A 1.389(8) . ? C16 C17 1.454(7) . ? C16A C17A 1.437(8) . ? C17 C18 1.362(8) . ? C17 C30 1.495(7) . ? C17A C18A 1.348(8) . ? C17A C30A 1.519(8) . ? C18 C19 1.477(7) . ? C18 C32 1.508(7) . ? C18A C19A 1.471(8) . ? C18A C32A 1.482(8) . ? C19 C20 1.399(7) . ? C19A C20A 1.414(8) . ? C20 C33 1.502(7) . ? C20A C33A 1.512(8) . ? C22 C23 1.529(9) . ? C22A C23A 1.472(9) . ? C24 C25 1.532(8) . ? C24A C25A 1.504(10) . ? C28A C29A 1.540(9) . ? C28 C29 1.510(10) . ? C30 C31 1.515(8) . ? C30A C31A 1.511(11) . ? C33A C34A 1.383(8) . ? C33A C38A 1.383(8) . ? C33 C34 1.365(8) . ? C33 C38 1.399(7) . ? C34 C35 1.410(8) . ? C34A C35A 1.392(8) . ? C35A C36A 1.363(9) . ? C35 C36 1.396(9) . ? C36A C37A 1.397(8) . ? C36 C37 1.367(9) . ? C37A C38A 1.386(7) . ? C37 C38 1.383(7) . ? C39 C40 1.524(7) . ? C39 C44 1.557(7) . ? C40 C41 1.523(8) . ? C41 C42 1.511(9) . ? C42 C43 1.528(8) . ? C43 C44 1.511(7) . ? Zn1B N3B 2.054(4) . ? Zn1B N4B 2.054(4) . ? Zn1B N1B 2.055(4) . ? Zn1B N2B 2.065(4) . ? Zn1B N5B 2.214(5) . ? Zn1C N4C 2.064(4) . ? Zn1C N3C 2.075(4) . ? Zn1C N1C 2.079(4) . ? Zn1C N2C 2.090(4) . ? Zn1C N5C 2.178(4) . ? O2 C38C 1.374(7) . ? O2 C38B 1.380(6) . ? N1B C4B 1.380(6) . ? N1B C1B 1.386(6) . ? N1C C4C 1.374(7) . ? N1C C1C 1.376(6) . ? N2C C9C 1.355(6) . ? N2C C6C 1.383(6) . ? N2B C6B 1.379(6) . ? N2B C9B 1.389(6) . ? N3B C11B 1.357(7) . ? N3B C14B 1.386(7) . ? N3C C11C 1.358(6) . ? N3C C14C 1.380(7) . ? N4C C16C 1.374(7) . ? N4C C19C 1.387(6) . ? N4B C19B 1.375(6) . ? N4B C16B 1.403(7) . ? N5B C45 1.505(6) . ? N5C C50 1.507(7) . ? C1B C20B 1.392(7) . ? C1B C2B 1.472(7) . ? C1C C20C 1.424(7) . ? C1C C2C 1.445(7) . ? C2C C3C 1.366(8) . ? C2C C21C 1.490(7) . ? C2B C3B 1.356(7) . ? C2B C21B 1.507(8) . ? C3B C4B 1.451(7) . ? C3B C22B 1.507(8) . ? C3C C4C 1.463(7) . ? C3C C22C 1.520(7) . ? C4C C5C 1.392(7) . ? C4B C5B 1.359(7) . ? C5C C6C 1.378(7) . ? C5B C6B 1.381(7) . ? C6B C7B 1.441(7) . ? C6C C7C 1.464(7) . ? C7B C8B 1.343(7) . ? C7B C24B 1.519(7) . ? C7C C8C 1.373(7) . ? C7C C24C 1.500(7) . ? C8B C9B 1.431(7) . ? C8B C26B 1.495(7) . ? C8C C9C 1.464(7) . ? C8C C26C 1.484(7) . ? C9C C10C 1.370(7) . ? C9B C10B 1.404(7) . ? C10C C11C 1.403(7) . ? C10B C11B 1.401(7) . ? C11B C12B 1.463(7) . ? C11C C12C 1.443(7) . ? C12C C13C 1.380(7) . ? C12C C27C 1.492(7) . ? C12B C13B 1.363(7) . ? C12B C27B 1.487(7) . ? C13B C14B 1.424(7) . ? C13B C28B 1.513(7) . ? C13C C14C 1.451(7) . ? C13C C28C 1.497(7) . ? C14C C15C 1.366(7) . ? C14B C15B 1.390(8) . ? C15C C16C 1.414(7) . ? C15B C16B 1.390(8) . ? C16C C17C 1.442(7) . ? C16B C17B 1.448(8) . ? C17C C18C 1.357(7) . ? C17C C30C 1.518(7) . ? C17B C18B 1.344(8) . ? C17B C30B 1.519(8) . ? C18C C19C 1.472(7) . ? C18C C32C 1.514(7) . ? C18B C19B 1.490(7) . ? C18B C32B 1.493(7) . ? C19C C20C 1.404(7) . ? C19B C20B 1.412(7) . ? C20C C33C 1.502(7) . ? C20B C33B 1.500(7) . ? C22C C23C 1.520(8) . ? C22B C23B 1.45(2) . ? C22B C23D 1.528(12) . ? C24B C25B 1.522(7) . ? C24C C25C 1.487(9) . ? C28B C29B 1.496(8) . ? C28C C29C 1.515(8) . ? C30C C31C 1.520(9) . ? C30B C31B 1.490(9) . ? C33B C38B 1.375(8) . ? C33B C34B 1.393(7) . ? C33C C34C 1.382(8) . ? C33C C38C 1.403(7) . ? C34B C35B 1.394(7) . ? C34C C35C 1.391(8) . ? C35B C36B 1.386(8) . ? C35C C36C 1.357(8) . ? C36B C37B 1.379(7) . ? C36C C37C 1.374(8) . ? C37C C38C 1.395(7) . ? C37B C38B 1.398(7) . ? C45 C46 1.511(8) . ? C45 C50 1.531(7) . ? C46 C47 1.522(8) . ? C47 C48 1.547(10) . ? C48 C49 1.498(9) . ? C49 C50 1.525(7) . ? 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 N4 89.71(17) . . ? N3 Zn1 N2 87.53(16) . . ? N4 Zn1 N2 160.10(17) . . ? N3 Zn1 N1 163.01(18) . . ? N4 Zn1 N1 87.34(16) . . ? N2 Zn1 N1 89.58(15) . . ? N3 Zn1 N5 94.74(17) . . ? N4 Zn1 N5 90.82(17) . . ? N2 Zn1 N5 109.05(17) . . ? N1 Zn1 N5 102.02(17) . . ? N2A Zn1A N4A 163.82(18) . . ? N2A Zn1A N3A 87.03(17) . . ? N4A Zn1A N3A 89.03(17) . . ? N2A Zn1A N1A 91.14(17) . . ? N4A Zn1A N1A 87.32(17) . . ? N3A Zn1A N1A 160.38(18) . . ? N2A Zn1A N5A 95.49(18) . . ? N4A Zn1A N5A 100.66(17) . . ? N3A Zn1A N5A 107.48(17) . . ? N1A Zn1A N5A 92.14(18) . . ? C38 O1 C38A 121.0(4) . . ? C1 N1 C4 107.8(4) . . ? C1 N1 Zn1 127.5(3) . . ? C4 N1 Zn1 123.2(3) . . ? C1A N1A C4A 107.7(5) . . ? C1A N1A Zn1A 128.6(4) . . ? C4A N1A Zn1A 123.7(4) . . ? C9 N2 C6 106.2(4) . . ? C9 N2 Zn1 127.6(3) . . ? C6 N2 Zn1 125.7(3) . . ? C9A N2A C6A 107.5(5) . . ? C9A N2A Zn1A 127.4(4) . . ? C6A N2A Zn1A 123.2(4) . . ? C14A N3A C11A 105.4(4) . . ? C14A N3A Zn1A 127.0(4) . . ? C11A N3A Zn1A 127.0(4) . . ? C14 N3 C11 105.6(4) . . ? C14 N3 Zn1 125.8(3) . . ? C11 N3 Zn1 126.4(3) . . ? C19 N4 C16 107.2(4) . . ? C19 N4 Zn1 128.7(3) . . ? C16 N4 Zn1 124.0(3) . . ? C16A N4A C19A 106.5(4) . . ? C16A N4A Zn1A 124.8(3) . . ? C19A N4A Zn1A 127.9(4) . . ? C39 N5 Zn1 123.4(3) . . ? C44 N5A Zn1A 123.8(3) . . ? N1 C1 C20 123.5(5) . . ? N1 C1 C2 109.5(4) . . ? C20 C1 C2 126.8(4) . . ? N1A C1A C20A 124.7(5) . . ? N1A C1A C2A 109.7(5) . . ? C20A C1A C2A 125.6(5) . . ? C3 C2 C1 106.3(4) . . ? C3 C2 C21 122.1(5) . . ? C1 C2 C21 131.5(5) . . ? C3A C2A C1A 105.1(5) . . ? C3A C2A C21A 124.7(6) . . ? C1A C2A C21A 130.2(6) . . ? C2A C3A C4A 107.8(5) . . ? C2A C3A C22A 126.8(6) . . ? C4A C3A C22A 125.4(6) . . ? C2 C3 C4 107.3(4) . . ? C2 C3 C22 128.3(5) . . ? C4 C3 C22 124.3(5) . . ? N1 C4 C5 125.6(5) . . ? N1 C4 C3 109.0(4) . . ? C5 C4 C3 125.4(5) . . ? N1A C4A C5A 124.9(5) . . ? N1A C4A C3A 109.7(5) . . ? C5A C4A C3A 125.4(5) . . ? C4 C5 C6 129.3(5) . . ? C6A C5A C4A 129.1(5) . . ? N2 C6 C5 123.1(5) . . ? N2 C6 C7 110.1(4) . . ? C5 C6 C7 126.8(5) . . ? N2A C6A C5A 124.7(5) . . ? N2A C6A C7A 109.5(5) . . ? C5A C6A C7A 125.7(5) . . ? C8 C7 C6 107.2(5) . . ? C8 C7 C24 128.3(5) . . ? C6 C7 C24 124.4(5) . . ? C8A C7A C6A 106.4(5) . . ? C8A C7A C24A 127.2(6) . . ? C6A C7A C24A 126.2(6) . . ? C7 C8 C9 106.2(4) . . ? C7 C8 C26 130.2(5) . . ? C9 C8 C26 123.7(5) . . ? C7A C8A C9A 105.8(5) . . ? C7A C8A C26A 127.7(5) . . ? C9A C8A C26A 126.5(5) . . ? N2 C9 C10 124.8(5) . . ? N2 C9 C8 110.3(4) . . ? C10 C9 C8 124.9(5) . . ? N2A C9A C10A 125.3(5) . . ? N2A C9A C8A 110.7(5) . . ? C10A C9A C8A 123.9(5) . . ? C9 C10 C11 126.1(5) . . ? C11A C10A C9A 126.3(5) . . ? C10A C11A N3A 124.4(5) . . ? C10A C11A C12A 125.7(5) . . ? N3A C11A C12A 109.9(5) . . ? N3 C11 C10 125.4(5) . . ? N3 C11 C12 110.1(4) . . ? C10 C11 C12 124.5(5) . . ? C13A C12A C11A 106.5(5) . . ? C13A C12A C27A 128.0(5) . . ? C11A C12A C27A 125.4(5) . . ? C13 C12 C11 106.2(5) . . ? C13 C12 C27 129.4(5) . . ? C11 C12 C27 124.4(5) . . ? C12A C13A C14A 107.3(5) . . ? C12A C13A C28A 127.8(5) . . ? C14A C13A C28A 124.6(6) . . ? C12 C13 C14 106.9(5) . . ? C12 C13 C28 127.5(5) . . ? C14 C13 C28 125.2(5) . . ? N3 C14 C15 121.7(5) . . ? N3 C14 C13 111.1(5) . . ? C15 C14 C13 127.0(5) . . ? C15A C14A N3A 122.3(5) . . ? C15A C14A C13A 126.7(5) . . ? N3A C14A C13A 110.9(5) . . ? C16 C15 C14 129.2(5) . . ? C14A C15A C16A 129.7(5) . . ? N4 C16 C15 125.1(5) . . ? N4 C16 C17 110.0(5) . . ? C15 C16 C17 124.9(5) . . ? N4A C16A C15A 124.7(5) . . ? N4A C16A C17A 109.9(5) . . ? C15A C16A C17A 125.4(5) . . ? C18 C17 C16 106.8(5) . . ? C18 C17 C30 127.8(5) . . ? C16 C17 C30 125.3(5) . . ? C18A C17A C16A 108.2(5) . . ? C18A C17A C30A 128.0(6) . . ? C16A C17A C30A 123.7(5) . . ? C17 C18 C19 107.0(4) . . ? C17 C18 C32 124.3(5) . . ? C19 C18 C32 128.7(5) . . ? C17A C18A C19A 106.0(5) . . ? C17A C18A C32A 124.0(5) . . ? C19A C18A C32A 129.6(6) . . ? N4 C19 C20 124.0(5) . . ? N4 C19 C18 109.0(4) . . ? C20 C19 C18 126.9(5) . . ? N4A C19A C20A 123.8(5) . . ? N4A C19A C18A 109.2(5) . . ? C20A C19A C18A 126.9(5) . . ? C19 C20 C1 126.0(5) . . ? C19 C20 C33 120.3(5) . . ? C1 C20 C33 113.3(4) . . ? C1A C20A C19A 125.7(5) . . ? C1A C20A C33A 119.0(5) . . ? C19A C20A C33A 115.0(5) . . ? C3 C22 C23 111.8(5) . . ? C23A C22A C3A 112.9(6) . . ? C7 C24 C25 111.4(5) . . ? C7A C24A C25A 111.6(6) . . ? C13A C28A C29A 110.8(5) . . ? C13 C28 C29 111.1(5) . . ? C17 C30 C31 113.6(5) . . ? C31A C30A C17A 108.5(6) . . ? C34A C33A C38A 118.0(5) . . ? C34A C33A C20A 119.1(5) . . ? C38A C33A C20A 122.7(5) . . ? C34 C33 C38 119.0(5) . . ? C34 C33 C20 117.7(5) . . ? C38 C33 C20 123.1(5) . . ? C33 C34 C35 121.2(6) . . ? C33A C34A C35A 120.4(6) . . ? C36A C35A C34A 120.4(6) . . ? C36 C35 C34 118.4(6) . . ? C35A C36A C37A 120.9(6) . . ? C37 C36 C35 120.4(6) . . ? C38A C37A C36A 117.5(6) . . ? C36 C37 C38 120.3(6) . . ? O1 C38 C37 124.1(5) . . ? O1 C38 C33 115.2(5) . . ? C37 C38 C33 120.4(5) . . ? C33A C38A C37A 122.8(5) . . ? C33A C38A O1 114.6(5) . . ? C37A C38A O1 122.4(5) . . ? N5 C39 C40 110.9(4) . . ? N5 C39 C44 108.2(4) . . ? C40 C39 C44 110.8(4) . . ? C41 C40 C39 112.2(5) . . ? C42 C41 C40 109.4(5) . . ? C41 C42 C43 111.7(5) . . ? C44 C43 C42 110.9(5) . . ? N5A C44 C43 109.6(4) . . ? N5A C44 C39 109.0(4) . . ? C43 C44 C39 112.8(5) . . ? N3B Zn1B N4B 90.59(17) . . ? N3B Zn1B N1B 164.87(17) . . ? N4B Zn1B N1B 86.95(17) . . ? N3B Zn1B N2B 87.36(17) . . ? N4B Zn1B N2B 160.49(17) . . ? N1B Zn1B N2B 89.98(16) . . ? N3B Zn1B N5B 95.13(17) . . ? N4B Zn1B N5B 91.89(18) . . ? N1B Zn1B N5B 99.87(17) . . ? N2B Zn1B N5B 107.61(17) . . ? N4C Zn1C N3C 89.16(16) . . ? N4C Zn1C N1C 87.62(16) . . ? N3C Zn1C N1C 160.44(17) . . ? N4C Zn1C N2C 162.88(18) . . ? N3C Zn1C N2C 87.09(16) . . ? N1C Zn1C N2C 90.35(16) . . ? N4C Zn1C N5C 102.18(17) . . ? N3C Zn1C N5C 107.98(17) . . ? N1C Zn1C N5C 91.56(17) . . ? N2C Zn1C N5C 94.87(17) . . ? C38C O2 C38B 122.6(4) . . ? C4B N1B C1B 108.1(4) . . ? C4B N1B Zn1B 123.4(3) . . ? C1B N1B Zn1B 127.9(3) . . ? C4C N1C C1C 106.3(4) . . ? C4C N1C Zn1C 124.2(3) . . ? C1C N1C Zn1C 129.5(3) . . ? C9C N2C C6C 108.4(4) . . ? C9C N2C Zn1C 127.0(3) . . ? C6C N2C Zn1C 123.5(3) . . ? C6B N2B C9B 104.9(4) . . ? C6B N2B Zn1B 125.7(4) . . ? C9B N2B Zn1B 129.1(3) . . ? C11B N3B C14B 105.4(4) . . ? C11B N3B Zn1B 127.5(3) . . ? C14B N3B Zn1B 124.8(4) . . ? C11C N3C C14C 106.2(4) . . ? C11C N3C Zn1C 127.9(3) . . ? C14C N3C Zn1C 125.7(3) . . ? C16C N4C C19C 106.8(4) . . ? C16C N4C Zn1C 124.7(3) . . ? C19C N4C Zn1C 126.9(4) . . ? C19B N4B C16B 106.2(4) . . ? C19B N4B Zn1B 130.2(4) . . ? C16B N4B Zn1B 123.6(4) . . ? C45 N5B Zn1B 124.1(3) . . ? C50 N5C Zn1C 123.5(3) . . ? N1B C1B C20B 124.9(5) . . ? N1B C1B C2B 108.1(4) . . ? C20B C1B C2B 126.7(5) . . ? N1C C1C C20C 122.7(5) . . ? N1C C1C C2C 110.5(4) . . ? C20C C1C C2C 126.9(5) . . ? C3C C2C C1C 106.8(5) . . ? C3C C2C C21C 122.6(5) . . ? C1C C2C C21C 130.6(5) . . ? C3B C2B C1B 106.9(5) . . ? C3B C2B C21B 123.7(5) . . ? C1B C2B C21B 129.4(5) . . ? C2B C3B C4B 108.3(5) . . ? C2B C3B C22B 128.3(5) . . ? C4B C3B C22B 123.4(5) . . ? C2C C3C C4C 106.5(5) . . ? C2C C3C C22C 128.6(5) . . ? C4C C3C C22C 124.9(5) . . ? N1C C4C C5C 125.1(5) . . ? N1C C4C C3C 109.9(5) . . ? C5C C4C C3C 125.0(5) . . ? C5B C4B N1B 125.5(5) . . ? C5B C4B C3B 125.9(5) . . ? N1B C4B C3B 108.5(4) . . ? C6C C5C C4C 129.1(5) . . ? C4B C5B C6B 129.4(5) . . ? N2B C6B C5B 122.8(5) . . ? N2B C6B C7B 110.2(5) . . ? C5B C6B C7B 126.9(5) . . ? C5C C6C N2C 124.4(5) . . ? C5C C6C C7C 127.1(5) . . ? N2C C6C C7C 108.4(4) . . ? C8B C7B C6B 107.3(4) . . ? C8B C7B C24B 126.7(5) . . ? C6B C7B C24B 125.9(5) . . ? C8C C7C C6C 107.2(4) . . ? C8C C7C C24C 127.2(5) . . ? C6C C7C C24C 125.6(5) . . ? C7B C8B C9B 107.2(4) . . ? C7B C8B C26B 126.7(5) . . ? C9B C8B C26B 126.0(5) . . ? C7C C8C C9C 106.5(5) . . ? C7C C8C C26C 128.2(5) . . ? C9C C8C C26C 125.3(5) . . ? N2C C9C C10C 125.2(5) . . ? N2C C9C C8C 109.6(4) . . ? C10C C9C C8C 125.2(5) . . ? N2B C9B C10B 122.6(5) . . ? N2B C9B C8B 110.4(4) . . ? C10B C9B C8B 126.8(5) . . ? C9C C10C C11C 126.7(5) . . ? C11B C10B C9B 126.1(5) . . ? N3B C11B C10B 125.5(5) . . ? N3B C11B C12B 111.3(5) . . ? C10B C11B C12B 123.1(5) . . ? N3C C11C C10C 124.5(5) . . ? N3C C11C C12C 111.4(4) . . ? C10C C11C C12C 124.1(5) . . ? C13C C12C C11C 105.9(4) . . ? C13C C12C C27C 127.6(5) . . ? C11C C12C C27C 126.5(5) . . ? C13B C12B C11B 104.8(5) . . ? C13B C12B C27B 129.7(5) . . ? C11B C12B C27B 125.4(5) . . ? C12B C13B C14B 108.1(5) . . ? C12B C13B C28B 125.5(5) . . ? C14B C13B C28B 126.1(5) . . ? C12C C13C C14C 106.5(4) . . ? C12C C13C C28C 127.0(5) . . ? C14C C13C C28C 126.4(5) . . ? C15C C14C N3C 125.1(5) . . ? C15C C14C C13C 125.0(5) . . ? N3C C14C C13C 109.9(4) . . ? N3B C14B C15B 121.8(5) . . ? N3B C14B C13B 110.2(5) . . ? C15B C14B C13B 127.8(5) . . ? C14C C15C C16C 127.3(5) . . ? C16B C15B C14B 129.6(5) . . ? N4C C16C C15C 124.5(5) . . ? N4C C16C C17C 110.4(4) . . ? C15C C16C C17C 125.1(5) . . ? C15B C16B N4B 124.5(5) . . ? C15B C16B C17B 126.4(5) . . ? N4B C16B C17B 109.1(5) . . ? C18C C17C C16C 107.1(5) . . ? C18C C17C C30C 127.3(5) . . ? C16C C17C C30C 125.5(5) . . ? C18B C17B C16B 109.0(5) . . ? C18B C17B C30B 126.9(5) . . ? C16B C17B C30B 124.1(5) . . ? C17C C18C C19C 107.2(4) . . ? C17C C18C C32C 123.4(5) . . ? C19C C18C C32C 129.1(5) . . ? C17B C18B C19B 105.8(5) . . ? C17B C18B C32B 125.7(5) . . ? C19B C18B C32B 128.4(5) . . ? N4C C19C C20C 124.2(5) . . ? N4C C19C C18C 108.4(5) . . ? C20C C19C C18C 127.3(5) . . ? N4B C19B C20B 123.4(5) . . ? N4B C19B C18B 109.8(4) . . ? C20B C19B C18B 126.7(5) . . ? C19C C20C C1C 126.4(5) . . ? C19C C20C C33C 114.3(5) . . ? C1C C20C C33C 119.0(5) . . ? C1B C20B C19B 125.1(5) . . ? C1B C20B C33B 116.3(5) . . ? C19B C20B C33B 118.5(5) . . ? C3C C22C C23C 113.6(5) . . ? C23B C22B C3B 108.7(10) . . ? C23B C22B C23D 141.7(11) . . ? C3B C22B C23D 109.6(6) . . ? C7B C24B C25B 112.5(4) . . ? C25C C24C C7C 111.8(5) . . ? C29B C28B C13B 111.0(5) . . ? C13C C28C C29C 111.3(5) . . ? C17C C30C C31C 110.2(5) . . ? C31B C30B C17B 112.4(5) . . ? C38B C33B C34B 118.4(5) . . ? C38B C33B C20B 123.2(5) . . ? C34B C33B C20B 118.1(5) . . ? C34C C33C C38C 118.8(5) . . ? C34C C33C C20C 118.6(5) . . ? C38C C33C C20C 122.3(5) . . ? C33B C34B C35B 121.7(6) . . ? C33C C34C C35C 121.4(5) . . ? C36B C35B C34B 118.1(5) . . ? C36C C35C C34C 118.9(6) . . ? C37B C36B C35B 121.5(5) . . ? C35C C36C C37C 121.5(5) . . ? C36C C37C C38C 120.0(5) . . ? C36B C37B C38B 118.9(5) . . ? C33B C38B O2 115.5(5) . . ? C33B C38B C37B 121.2(5) . . ? O2 C38B C37B 123.1(5) . . ? O2 C38C C37C 124.7(5) . . ? O2 C38C C33C 116.0(5) . . ? C37C C38C C33C 119.2(5) . . ? N5B C45 C46 109.5(4) . . ? N5B C45 C50 107.6(4) . . ? C46 C45 C50 110.7(5) . . ? C45 C46 C47 111.4(5) . . ? C46 C47 C48 109.7(5) . . ? C49 C48 C47 109.5(5) . . ? C48 C49 C50 111.7(5) . . ? N5C C50 C49 109.7(5) . . ? N5C C50 C45 109.7(4) . . ? C49 C50 C45 111.6(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.751 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.081