# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_4-sr _database_code_depnum_ccdc_archive 'CCDC 725248' #TrackingRef 'new cif of 725249.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H29 N7 O3 Zn' _chemical_formula_weight 673.03 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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.5417(10) _cell_length_b 19.8125(17) _cell_length_c 15.9144(14) _cell_angle_alpha 90.00 _cell_angle_beta 99.277(2) _cell_angle_gamma 90.00 _cell_volume 3591.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 0.727 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.8224 _exptl_absorpt_correction_T_max 0.8742 _exptl_absorpt_process_details Abscor _exptl_special_details ; Jacobson, R. (1998) Private communication ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-axis SPIDER' _diffrn_measurement_method '\w oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34432 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8218 _reflns_number_gt 6343 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto Version 3.0(Rigaku 2004)' _computing_cell_refinement 'Rapid Auto Version 3.0(Rigaku 2004)' _computing_data_reduction 'Rapid Auto Version 3.0(Rigaku 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+3.6697P] 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 SHELXL _refine_ls_extinction_coef ? _refine_ls_number_reflns 8218 _refine_ls_number_parameters 476 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1496 _refine_ls_wR_factor_gt 0.1288 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.126 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.66007(3) 0.636196(15) 0.223181(18) 0.01696(11) Uani 1 1 d . . . C1 C 0.5712(4) 0.4743(2) 0.4276(2) 0.0303(13) Uani 0.50 1 d PG A 1 H1A H 0.5388 0.5126 0.3963 0.036 Uiso 0.50 1 calc PR A 1 C2 C 0.5612(5) 0.4676(2) 0.5130(2) 0.0378(16) Uani 0.50 1 d PG . 1 H2A H 0.5219 0.5013 0.5402 0.045 Uiso 0.50 1 calc PR A 1 C3 C 0.6085(6) 0.4115(3) 0.5587(2) 0.048(2) Uani 0.50 1 d PG A 1 H3A H 0.6017 0.4070 0.6171 0.057 Uiso 0.50 1 calc PR A 1 C4 C 0.6659(6) 0.3622(2) 0.5189(4) 0.040(2) Uani 0.50 1 d PG A 1 H4A H 0.6983 0.3239 0.5501 0.047 Uiso 0.50 1 calc PR A 1 C5 C 0.6759(6) 0.3688(3) 0.4334(4) 0.034(2) Uani 0.50 1 d PG A 1 H5A H 0.7152 0.3351 0.4062 0.040 Uiso 0.50 1 calc PR A 1 C6 C 0.6286(5) 0.4249(3) 0.3878(2) 0.0243(18) Uani 0.50 1 d PG A 1 C1' C 0.7387(5) 0.4722(3) 0.4433(3) 0.0444(18) Uani 0.50 1 d PG A 2 H1'A H 0.7743 0.5092 0.4193 0.053 Uiso 0.50 1 calc PR A 2 C2' C 0.7490(6) 0.4660(3) 0.5311(3) 0.070(3) Uani 0.50 1 d PG A 2 H2'A H 0.7916 0.4987 0.5673 0.084 Uiso 0.50 1 calc PR A 2 C3' C 0.6968(7) 0.4118(4) 0.5661(3) 0.072(3) Uani 0.50 1 d PG A 2 H3'A H 0.7038 0.4075 0.6262 0.086 Uiso 0.50 1 calc PR A 2 C4' C 0.6344(7) 0.3639(3) 0.5132(5) 0.065(5) Uani 0.50 1 d PG A 2 H4'A H 0.5988 0.3269 0.5372 0.078 Uiso 0.50 1 calc PR A 2 C5' C 0.6241(6) 0.3702(3) 0.4254(4) 0.043(3) Uani 0.50 1 d PG A 2 H5'A H 0.5815 0.3374 0.3892 0.051 Uiso 0.50 1 calc PR A 2 C6' C 0.6763(5) 0.4243(3) 0.3904(2) 0.0263(19) Uani 0.50 1 d PG A 2 C7 C 0.6539(2) 0.48934(13) 0.25490(17) 0.0194(5) Uani 1 1 d . A . C8 C 0.6483(2) 0.46839(13) 0.16900(16) 0.0185(5) Uani 1 1 d . . . C9 C 0.6427(3) 0.39614(14) 0.17256(17) 0.0235(6) Uani 1 1 d . . . C10 C 0.6449(3) 0.34294(14) 0.10573(18) 0.0251(6) Uani 1 1 d . . . H10A H 0.5889 0.3557 0.0544 0.030 Uiso 1 1 calc R . . H10B H 0.6178 0.2997 0.1270 0.030 Uiso 1 1 calc R . . C11 C 0.7651(3) 0.33225(14) 0.08073(18) 0.0257(6) Uani 1 1 d . . . C12 C 0.8678(3) 0.35091(17) 0.1332(2) 0.0355(7) Uani 1 1 d . . . H12 H 0.8634 0.3718 0.1864 0.043 Uiso 1 1 calc R . . C13 C 0.9769(3) 0.3398(2) 0.1097(3) 0.0453(9) Uani 1 1 d . . . H13 H 1.0463 0.3529 0.1466 0.054 Uiso 1 1 calc R . . C14 C 0.9841(4) 0.3097(2) 0.0333(3) 0.0518(10) Uani 1 1 d . . . H14 H 1.0585 0.3019 0.0168 0.062 Uiso 1 1 calc R . . C15 C 0.8830(4) 0.2908(2) -0.0195(2) 0.0549(11) Uani 1 1 d . . . H15 H 0.8878 0.2696 -0.0724 0.066 Uiso 1 1 calc R . . C16 C 0.7750(3) 0.30249(18) 0.0036(2) 0.0385(8) Uani 1 1 d . . . H16 H 0.7060 0.2899 -0.0341 0.046 Uiso 1 1 calc R . . C17 C 0.6492(2) 0.51371(13) 0.09786(16) 0.0183(5) Uani 1 1 d . . . C18 C 0.6650(3) 0.48823(15) 0.01118(18) 0.0290(7) Uani 1 1 d . . . H18A H 0.6126 0.5136 -0.0332 0.035 Uiso 1 1 calc R . . H18B H 0.6427 0.4400 0.0059 0.035 Uiso 1 1 calc R . . C19 C 0.7921(3) 0.49650(18) -0.0025(2) 0.0416(9) Uani 1 1 d . . . H19A H 0.8138 0.5443 0.0020 0.050 Uiso 1 1 calc R . . H19B H 0.8004 0.4798 -0.0592 0.050 Uiso 1 1 calc R . . H19C H 0.8438 0.4707 0.0408 0.050 Uiso 1 1 calc R . . C20 C 0.6562(2) 0.68298(13) 0.05771(16) 0.0187(5) Uani 1 1 d . A . C21 C 0.6606(2) 0.72587(14) -0.01930(16) 0.0196(5) Uani 1 1 d . . . C22 C 0.6754(3) 0.69708(14) -0.09643(18) 0.0246(6) Uani 1 1 d . . . H22 H 0.6827 0.6495 -0.1013 0.029 Uiso 1 1 calc R . . C23 C 0.6793(3) 0.73801(14) -0.16580(18) 0.0242(6) Uani 1 1 d . . . H23 H 0.6899 0.7174 -0.2179 0.029 Uiso 1 1 calc R . . C24 C 0.6551(3) 0.83325(14) -0.08945(18) 0.0283(7) Uani 1 1 d . . . H24 H 0.6476 0.8809 -0.0866 0.034 Uiso 1 1 calc R . . C25 C 0.6515(3) 0.79541(15) -0.01597(18) 0.0283(7) Uani 1 1 d . . . H25 H 0.6427 0.8172 0.0358 0.034 Uiso 1 1 calc R . . C26 C 0.4037(3) 0.58731(14) 0.20258(18) 0.0239(6) Uani 1 1 d . . . H26 H 0.4432 0.5470 0.1914 0.029 Uiso 1 1 calc R . . C27 C 0.2859(3) 0.58339(15) 0.20847(19) 0.0261(6) Uani 1 1 d . . . H27 H 0.2462 0.5413 0.2020 0.031 Uiso 1 1 calc R . . C28 C 0.2260(3) 0.64207(15) 0.22404(18) 0.0244(6) Uani 1 1 d . . . C34 C 0.2881(2) 0.70166(15) 0.23184(19) 0.0254(6) Uani 1 1 d . . . H34 H 0.2501 0.7428 0.2415 0.030 Uiso 1 1 calc R . . C35 C 0.4063(3) 0.70132(15) 0.22560(18) 0.0243(6) Uani 1 1 d . . . H35 H 0.4478 0.7429 0.2313 0.029 Uiso 1 1 calc R . . N1 N 0.6514(3) 0.43120(12) 0.30113(15) 0.0309(6) Uani 1 1 d . . . N2 N 0.6446(3) 0.37385(12) 0.25105(16) 0.0304(6) Uani 1 1 d . A . N3 N 0.6440(2) 0.57859(11) 0.11175(13) 0.0177(4) Uani 1 1 d . . . N4 N 0.6461(2) 0.61868(11) 0.03955(14) 0.0198(5) Uani 1 1 d . . . N5 N 0.6689(2) 0.80537(11) -0.16383(14) 0.0192(5) Uani 1 1 d . . . N6 N 0.4652(2) 0.64474(11) 0.21180(14) 0.0195(5) Uani 1 1 d . . . N7 N -0.1402(10) 0.6338(5) 0.2370(16) 0.0230(14) Uani 0.753(6) 1 d PD . 1 C29 C -0.0678(4) 0.6753(3) 0.2896(4) 0.0431(13) Uani 0.753(6) 1 d PD . 1 H29A H -0.1005 0.7027 0.3289 0.052 Uiso 0.753(6) 1 calc PR . 1 C30 C 0.0520(4) 0.6793(3) 0.2881(4) 0.0405(13) Uani 0.753(6) 1 d PD . 1 H30A H 0.1011 0.7082 0.3260 0.049 Uiso 0.753(6) 1 calc PR . 1 C31 C 0.0988(6) 0.6386(5) 0.2281(16) 0.024(2) Uani 0.753(6) 1 d PD . 1 C32 C 0.0277(5) 0.5910(4) 0.1867(4) 0.051(2) Uani 0.753(6) 1 d PD . 1 H32A H 0.0589 0.5579 0.1533 0.062 Uiso 0.753(6) 1 calc PR . 1 C33 C -0.0912(5) 0.5904(4) 0.1928(4) 0.0487(18) Uani 0.753(6) 1 d PD . 1 H33A H -0.1391 0.5563 0.1631 0.058 Uiso 0.753(6) 1 calc PR . 1 N7' N -0.145(3) 0.6404(15) 0.245(6) 0.0230(14) Uani 0.247(6) 1 d PD . 2 C29' C -0.0837(11) 0.6977(8) 0.2355(11) 0.0431(13) Uani 0.247(6) 1 d PD . 2 H29B H -0.1261 0.7389 0.2287 0.052 Uiso 0.247(6) 1 calc PR . 2 C30' C 0.0354(11) 0.7003(8) 0.2351(11) 0.0405(13) Uani 0.247(6) 1 d PD . 2 H30B H 0.0728 0.7427 0.2321 0.049 Uiso 0.247(6) 1 calc PR . 2 C31' C 0.1025(19) 0.6403(15) 0.239(6) 0.024(2) Uani 0.247(6) 1 d PD . 2 C32' C 0.0315(18) 0.5867(12) 0.2200(15) 0.051(2) Uani 0.247(6) 1 d PD . 2 H32B H 0.0633 0.5465 0.2006 0.062 Uiso 0.247(6) 1 calc PR . 2 C33' C -0.0863(18) 0.5882(12) 0.2276(14) 0.0487(18) Uani 0.247(6) 1 d PD . 2 H33B H -0.1280 0.5467 0.2192 0.058 Uiso 0.247(6) 1 calc PR . 2 O1 O 0.66158(18) 0.54746(9) 0.29024(11) 0.0220(4) Uani 1 1 d . . . O2 O 0.66306(19) 0.71170(9) 0.13128(12) 0.0240(4) Uani 1 1 d . . . C36 C 0.3514(7) 0.4178(3) 0.2843(4) 0.099(2) Uani 1 1 d . . . O3 O 0.2328(4) 0.41956(17) 0.2394(2) 0.0816(11) 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 0.02136(18) 0.01536(17) 0.01495(16) -0.00144(11) 0.00534(12) -0.00049(12) C1 0.043(4) 0.029(3) 0.021(3) -0.002(2) 0.010(3) -0.001(3) C2 0.053(4) 0.038(4) 0.025(3) -0.003(3) 0.017(3) 0.005(3) C3 0.080(6) 0.047(4) 0.018(3) -0.002(3) 0.016(4) -0.006(5) C4 0.064(6) 0.039(6) 0.016(4) 0.002(4) 0.008(3) 0.004(4) C5 0.056(6) 0.025(4) 0.020(3) 0.002(3) 0.004(4) 0.011(3) C6 0.036(5) 0.019(3) 0.020(3) 0.001(2) 0.011(3) -0.002(3) C1' 0.059(5) 0.043(4) 0.027(3) 0.006(3) -0.003(3) 0.003(4) C2' 0.113(9) 0.067(6) 0.022(4) -0.001(4) -0.016(4) 0.010(6) C3' 0.117(10) 0.080(7) 0.019(4) 0.017(4) 0.015(5) 0.019(7) C4' 0.087(8) 0.064(9) 0.052(7) 0.045(6) 0.034(6) 0.037(6) C5' 0.065(7) 0.034(4) 0.031(4) 0.017(3) 0.016(4) 0.021(4) C6' 0.033(5) 0.030(4) 0.015(3) 0.004(3) 0.004(3) 0.005(3) C7 0.0238(14) 0.0169(12) 0.0182(12) 0.0012(10) 0.0051(10) 0.0010(11) C8 0.0201(13) 0.0169(12) 0.0184(12) -0.0007(10) 0.0024(10) 0.0011(10) C9 0.0314(16) 0.0187(13) 0.0211(13) -0.0008(11) 0.0062(12) -0.0013(12) C10 0.0359(17) 0.0174(13) 0.0217(13) -0.0025(11) 0.0037(12) -0.0031(12) C11 0.0371(17) 0.0177(13) 0.0214(13) -0.0001(11) 0.0022(12) 0.0018(12) C12 0.0390(19) 0.0347(17) 0.0312(16) -0.0044(13) 0.0013(14) 0.0056(15) C13 0.036(2) 0.047(2) 0.050(2) 0.0008(18) -0.0026(17) 0.0047(17) C14 0.042(2) 0.070(3) 0.044(2) 0.005(2) 0.0105(18) 0.016(2) C15 0.056(3) 0.078(3) 0.0332(19) -0.0101(19) 0.0130(18) 0.017(2) C16 0.044(2) 0.045(2) 0.0255(16) -0.0065(14) 0.0030(14) 0.0051(16) C17 0.0198(13) 0.0187(13) 0.0152(12) 0.0002(10) -0.0007(10) 0.0006(10) C18 0.052(2) 0.0191(13) 0.0166(13) -0.0022(10) 0.0072(13) -0.0001(13) C19 0.060(2) 0.0402(19) 0.0293(17) -0.0024(14) 0.0221(17) 0.0081(17) C20 0.0212(13) 0.0197(13) 0.0160(12) 0.0030(10) 0.0050(10) 0.0013(11) C21 0.0225(13) 0.0191(12) 0.0172(12) 0.0017(10) 0.0033(10) -0.0014(11) C22 0.0351(16) 0.0174(13) 0.0221(13) 0.0012(11) 0.0072(12) 0.0010(12) C23 0.0333(16) 0.0206(14) 0.0198(13) 0.0008(11) 0.0079(12) 0.0012(12) C24 0.0474(19) 0.0171(13) 0.0222(14) 0.0036(11) 0.0106(13) 0.0042(13) C25 0.0477(19) 0.0208(14) 0.0179(13) -0.0006(11) 0.0101(13) 0.0026(13) C26 0.0217(14) 0.0221(14) 0.0281(14) -0.0069(11) 0.0047(11) 0.0005(11) C27 0.0230(15) 0.0246(14) 0.0299(15) -0.0074(12) 0.0019(12) -0.0029(12) C28 0.0198(14) 0.0282(15) 0.0244(14) -0.0053(11) 0.0007(11) 0.0023(11) C34 0.0189(14) 0.0247(14) 0.0315(15) -0.0043(12) 0.0010(11) 0.0034(11) C35 0.0226(14) 0.0211(13) 0.0300(15) -0.0007(11) 0.0071(12) 0.0007(11) N1 0.0598(18) 0.0162(11) 0.0175(11) 0.0009(9) 0.0084(12) 0.0011(12) N2 0.0535(17) 0.0162(11) 0.0225(12) -0.0007(9) 0.0085(12) -0.0013(11) N3 0.0222(11) 0.0167(11) 0.0144(10) 0.0022(8) 0.0041(9) 0.0002(9) N4 0.0272(12) 0.0186(11) 0.0137(10) 0.0040(8) 0.0036(9) 0.0001(9) N5 0.0230(12) 0.0188(11) 0.0157(10) 0.0019(8) 0.0030(9) -0.0010(9) N6 0.0139(11) 0.0249(12) 0.0199(11) -0.0018(9) 0.0033(9) -0.0010(9) N7 0.0141(14) 0.027(2) 0.029(5) -0.012(2) 0.0068(12) -0.0017(17) C29 0.028(2) 0.052(3) 0.053(3) -0.031(3) 0.017(2) -0.005(2) C30 0.025(2) 0.043(3) 0.055(3) -0.029(2) 0.008(2) -0.0103(19) C31 0.0186(15) 0.0301(16) 0.024(8) -0.0096(16) 0.0011(19) -0.0020(12) C32 0.0227(19) 0.064(3) 0.070(5) -0.049(4) 0.015(3) -0.0019(19) C33 0.0201(18) 0.063(3) 0.065(5) -0.050(4) 0.012(3) -0.0100(18) N7' 0.0141(14) 0.027(2) 0.029(5) -0.012(2) 0.0068(12) -0.0017(17) C29' 0.028(2) 0.052(3) 0.053(3) -0.031(3) 0.017(2) -0.005(2) C30' 0.025(2) 0.043(3) 0.055(3) -0.029(2) 0.008(2) -0.0103(19) C31' 0.0186(15) 0.0301(16) 0.024(8) -0.0096(16) 0.0011(19) -0.0020(12) C32' 0.0227(19) 0.064(3) 0.070(5) -0.049(4) 0.015(3) -0.0019(19) C33' 0.0201(18) 0.063(3) 0.065(5) -0.050(4) 0.012(3) -0.0100(18) O1 0.0355(11) 0.0149(9) 0.0162(9) -0.0003(7) 0.0059(8) 0.0006(8) O2 0.0383(12) 0.0174(9) 0.0172(9) 0.0008(7) 0.0078(8) -0.0009(9) C36 0.138(6) 0.045(3) 0.094(4) -0.010(3) -0.040(4) 0.003(3) O3 0.116(3) 0.0498(19) 0.073(2) 0.0060(17) -0.004(2) -0.020(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 O1 2.0552(18) . ? Zn1 N3 2.092(2) . ? Zn1 O2 2.0962(18) . ? Zn1 N5 2.127(2) 4_576 ? Zn1 N7' 2.22(3) 1_655 ? Zn1 N6 2.233(2) . ? Zn1 N7 2.280(10) 1_655 ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C1 H1A 0.9500 . ? C2 C3 1.3900 . ? C2 C2 1.904(9) 3_666 ? C2 H2A 0.9500 . ? C3 C4 1.3900 . ? C3 H3A 0.9500 . ? C4 C5 1.3900 . ? C4 H4A 0.9500 . ? C5 C6 1.3900 . ? C5 H5A 0.9500 . ? C6 N1 1.450(4) . ? C1' C2' 1.3900 . ? C1' C6' 1.3900 . ? C1' H1'A 0.9500 . ? C2' C3' 1.3900 . ? C2' H2'A 0.9500 . ? C3' C4' 1.3900 . ? C3' H3'A 0.9500 . ? C4' C5' 1.3900 . ? C4' H4'A 0.9500 . ? C5' C6' 1.3900 . ? C5' H5'A 0.9500 . ? C6' N1 1.409(5) . ? C7 O1 1.278(3) . ? C7 N1 1.370(3) . ? C7 C8 1.420(4) . ? C8 C9 1.435(4) . ? C8 C17 1.446(4) . ? C9 N2 1.322(4) . ? C9 C10 1.500(4) . ? C10 C11 1.518(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C16 1.383(4) . ? C11 C12 1.386(5) . ? C12 C13 1.388(5) . ? C12 H12 0.9500 . ? C13 C14 1.370(6) . ? C13 H13 0.9500 . ? C14 C15 1.376(6) . ? C14 H14 0.9500 . ? C15 C16 1.375(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 N3 1.307(3) . ? C17 C18 1.507(4) . ? C18 C19 1.527(5) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 O2 1.293(3) . ? C20 N4 1.307(3) . ? C20 C21 1.499(4) . ? C21 C25 1.383(4) . ? C21 C22 1.389(4) . ? C22 C23 1.376(4) . ? C22 H22 0.9500 . ? C23 N5 1.341(4) . ? C23 H23 0.9500 . ? C24 N5 1.339(4) . ? C24 C25 1.395(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 N6 1.337(4) . ? C26 C27 1.380(4) . ? C26 H26 0.9500 . ? C27 C28 1.396(4) . ? C27 H27 0.9500 . ? C28 C34 1.377(4) . ? C28 C31 1.481(9) . ? C28 C31' 1.48(3) . ? C34 C35 1.384(4) . ? C34 H34 0.9500 . ? C35 N6 1.347(4) . ? C35 H35 0.9500 . ? N1 N2 1.383(3) . ? N3 N4 1.400(3) . ? N5 Zn1 2.127(2) 4_575 ? N7 C33 1.297(8) . ? N7 C29 1.360(15) . ? N7 Zn1 2.280(10) 1_455 ? C29 C30 1.390(6) . ? C29 H29A 0.9500 . ? C30 C31 1.421(15) . ? C30 H30A 0.9500 . ? C31 C32 1.350(8) . ? C32 C33 1.391(6) . ? C32 H32A 0.9500 . ? C33 H33A 0.9500 . ? N7' C33' 1.291(17) . ? N7' C29' 1.36(2) . ? N7' Zn1 2.22(3) 1_455 ? C29' C30' 1.376(14) . ? C29' H29B 0.9500 . ? C30' C31' 1.41(2) . ? C30' H30B 0.9500 . ? C31' C32' 1.346(16) . ? C32' C33' 1.384(15) . ? C32' H32B 0.9500 . ? C33' H33B 0.9500 . ? C36 O3 1.439(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 O1 Zn1 N3 88.03(8) . . ? O1 Zn1 O2 166.65(7) . . ? N3 Zn1 O2 78.88(8) . . ? O1 Zn1 N5 91.80(8) . 4_576 ? N3 Zn1 N5 177.69(9) . 4_576 ? O2 Zn1 N5 101.39(8) . 4_576 ? O1 Zn1 N7' 91.6(16) . 1_655 ? N3 Zn1 N7' 95.8(16) . 1_655 ? O2 Zn1 N7' 87.2(19) . 1_655 ? N5 Zn1 N7' 86.5(16) 4_576 1_655 ? O1 Zn1 N6 91.79(8) . . ? N3 Zn1 N6 91.26(8) . . ? O2 Zn1 N6 91.08(8) . . ? N5 Zn1 N6 86.44(8) 4_576 . ? N7' Zn1 N6 172.2(9) 1_655 . ? O1 Zn1 N7 90.5(5) . 1_655 ? N3 Zn1 N7 91.2(4) . 1_655 ? O2 Zn1 N7 87.2(6) . 1_655 ? N5 Zn1 N7 91.1(4) 4_576 1_655 ? N7' Zn1 N7 4.8(16) 1_655 1_655 ? N6 Zn1 N7 176.73(17) . 1_655 ? C2 C1 C6 120.0 . . ? C2 C1 H1A 120.0 . . ? C6 C1 H1A 120.0 . . ? C1 C2 C3 120.0 . . ? C1 C2 C2 84.2(4) . 3_666 ? C3 C2 C2 150.2(5) . 3_666 ? C1 C2 H2A 120.0 . . ? C3 C2 H2A 120.0 . . ? C2 C2 H2A 40.0 3_666 . ? C4 C3 C2 120.0 . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 N1 116.7(3) . . ? C1 C6 N1 123.1(3) . . ? C2' C1' C6' 120.0 . . ? C2' C1' H1'A 120.0 . . ? C6' C1' H1'A 120.0 . . ? C1' C2' C3' 120.0 . . ? C1' C2' H2'A 120.0 . . ? C3' C2' H2'A 120.0 . . ? C2' C3' C4' 120.0 . . ? C2' C3' H3'A 120.0 . . ? C4' C3' H3'A 120.0 . . ? C5' C4' C3' 120.0 . . ? C5' C4' H4'A 120.0 . . ? C3' C4' H4'A 120.0 . . ? C4' C5' C6' 120.0 . . ? C4' C5' H5'A 120.0 . . ? C6' C5' H5'A 120.0 . . ? C5' C6' C1' 120.0 . . ? C5' C6' N1 116.6(4) . . ? C1' C6' N1 123.1(4) . . ? O1 C7 N1 121.8(2) . . ? O1 C7 C8 132.5(2) . . ? N1 C7 C8 105.6(2) . . ? C7 C8 C9 104.4(2) . . ? C7 C8 C17 124.5(2) . . ? C9 C8 C17 131.0(2) . . ? N2 C9 C8 112.1(2) . . ? N2 C9 C10 115.8(2) . . ? C8 C9 C10 131.8(2) . . ? C9 C10 C11 113.9(2) . . ? C9 C10 H10A 108.8 . . ? C11 C10 H10A 108.8 . . ? C9 C10 H10B 108.8 . . ? C11 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C16 C11 C12 117.6(3) . . ? C16 C11 C10 120.1(3) . . ? C12 C11 C10 122.3(3) . . ? C11 C12 C13 121.4(3) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C14 C13 C12 119.8(4) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 119.6(4) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 120.5(4) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 121.2(3) . . ? C15 C16 H16 119.4 . . ? C11 C16 H16 119.4 . . ? N3 C17 C8 118.1(2) . . ? N3 C17 C18 120.0(2) . . ? C8 C17 C18 121.7(2) . . ? C17 C18 C19 110.8(3) . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O2 C20 N4 128.3(2) . . ? O2 C20 C21 119.1(2) . . ? N4 C20 C21 112.6(2) . . ? C25 C21 C22 117.6(2) . . ? C25 C21 C20 121.4(2) . . ? C22 C21 C20 121.0(2) . . ? C23 C22 C21 119.4(3) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? N5 C23 C22 123.6(3) . . ? N5 C23 H23 118.2 . . ? C22 C23 H23 118.2 . . ? N5 C24 C25 122.9(3) . . ? N5 C24 H24 118.5 . . ? C25 C24 H24 118.5 . . ? C21 C25 C24 119.3(3) . . ? C21 C25 H25 120.3 . . ? C24 C25 H25 120.3 . . ? N6 C26 C27 123.5(3) . . ? N6 C26 H26 118.3 . . ? C27 C26 H26 118.3 . . ? C26 C27 C28 119.2(3) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? C34 C28 C27 117.7(3) . . ? C34 C28 C31 122.8(4) . . ? C27 C28 C31 119.5(4) . . ? C34 C28 C31' 120.4(9) . . ? C27 C28 C31' 121.7(10) . . ? C31 C28 C31' 7(4) . . ? C28 C34 C35 119.7(3) . . ? C28 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? N6 C35 C34 123.0(3) . . ? N6 C35 H35 118.5 . . ? C34 C35 H35 118.5 . . ? C7 N1 N2 112.7(2) . . ? C7 N1 C6' 127.1(3) . . ? N2 N1 C6' 119.0(3) . . ? C7 N1 C6 127.3(3) . . ? N2 N1 C6 118.4(3) . . ? C6' N1 C6 21.9(3) . . ? C9 N2 N1 105.1(2) . . ? C17 N3 N4 114.3(2) . . ? C17 N3 Zn1 132.81(18) . . ? N4 N3 Zn1 112.05(16) . . ? C20 N4 N3 112.6(2) . . ? C24 N5 C23 117.1(2) . . ? C24 N5 Zn1 121.77(18) . 4_575 ? C23 N5 Zn1 120.95(18) . 4_575 ? C26 N6 C35 117.0(2) . . ? C26 N6 Zn1 117.02(18) . . ? C35 N6 Zn1 125.30(19) . . ? C33 N7 C29 117.1(8) . . ? C33 N7 Zn1 119.0(9) . 1_455 ? C29 N7 Zn1 123.9(5) . 1_455 ? N7 C29 C30 122.5(5) . . ? N7 C29 H29A 118.7 . . ? C30 C29 H29A 118.7 . . ? C29 C30 C31 117.8(5) . . ? C29 C30 H30A 121.1 . . ? C31 C30 H30A 121.1 . . ? C32 C31 C30 117.3(8) . . ? C32 C31 C28 122.6(8) . . ? C30 C31 C28 119.3(8) . . ? C31 C32 C33 120.0(6) . . ? C31 C32 H32A 120.0 . . ? C33 C32 H32A 120.0 . . ? N7 C33 C32 123.6(6) . . ? N7 C33 H33A 118.2 . . ? C32 C33 H33A 118.2 . . ? C33' N7' C29' 110(2) . . ? C33' N7' Zn1 119(2) . 1_455 ? C29' N7' Zn1 123(3) . 1_455 ? N7' C29' C30' 124.8(19) . . ? N7' C29' H29B 117.6 . . ? C30' C29' H29B 117.6 . . ? C29' C30' C31' 120.5(16) . . ? C29' C30' H30B 119.7 . . ? C31' C30' H30B 119.7 . . ? C32' C31' C30' 110(2) . . ? C32' C31' C28 123(2) . . ? C30' C31' C28 120(3) . . ? C31' C32' C33' 122.4(18) . . ? C31' C32' H32B 118.8 . . ? C33' C32' H32B 118.8 . . ? N7' C33' C32' 126.2(18) . . ? N7' C33' H33B 116.9 . . ? C32' C33' H33B 116.9 . . ? C7 O1 Zn1 123.23(16) . . ? C20 O2 Zn1 108.20(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.0 . . . . ? C6 C1 C2 C2 -161.5(7) . . . 3_666 ? C1 C2 C3 C4 0.0 . . . . ? C2 C2 C3 C4 140.6(12) 3_666 . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C4 C5 C6 N1 174.8(5) . . . . ? C2 C1 C6 C5 0.0 . . . . ? C2 C1 C6 N1 -174.5(5) . . . . ? C6' C1' C2' C3' 0.0 . . . . ? C1' C2' C3' C4' 0.0 . . . . ? C2' C3' C4' C5' 0.0 . . . . ? C3' C4' C5' C6' 0.0 . . . . ? C4' C5' C6' C1' 0.0 . . . . ? C4' C5' C6' N1 -173.4(5) . . . . ? C2' C1' C6' C5' 0.0 . . . . ? C2' C1' C6' N1 172.9(6) . . . . ? O1 C7 C8 C9 179.0(3) . . . . ? N1 C7 C8 C9 0.0(3) . . . . ? O1 C7 C8 C17 -0.7(5) . . . . ? N1 C7 C8 C17 -179.7(3) . . . . ? C7 C8 C9 N2 -0.1(4) . . . . ? C17 C8 C9 N2 179.6(3) . . . . ? C7 C8 C9 C10 -174.4(3) . . . . ? C17 C8 C9 C10 5.3(5) . . . . ? N2 C9 C10 C11 -100.3(3) . . . . ? C8 C9 C10 C11 73.8(4) . . . . ? C9 C10 C11 C16 -159.1(3) . . . . ? C9 C10 C11 C12 21.5(4) . . . . ? C16 C11 C12 C13 -0.5(5) . . . . ? C10 C11 C12 C13 179.0(3) . . . . ? C11 C12 C13 C14 0.0(6) . . . . ? C12 C13 C14 C15 0.0(6) . . . . ? C13 C14 C15 C16 0.6(7) . . . . ? C14 C15 C16 C11 -1.1(6) . . . . ? C12 C11 C16 C15 1.1(5) . . . . ? C10 C11 C16 C15 -178.4(3) . . . . ? C7 C8 C17 N3 -6.6(4) . . . . ? C9 C8 C17 N3 173.8(3) . . . . ? C7 C8 C17 C18 168.8(3) . . . . ? C9 C8 C17 C18 -10.8(5) . . . . ? N3 C17 C18 C19 76.7(3) . . . . ? C8 C17 C18 C19 -98.7(3) . . . . ? O2 C20 C21 C25 -11.3(4) . . . . ? N4 C20 C21 C25 169.1(3) . . . . ? O2 C20 C21 C22 168.0(3) . . . . ? N4 C20 C21 C22 -11.6(4) . . . . ? C25 C21 C22 C23 -0.6(4) . . . . ? C20 C21 C22 C23 -179.9(3) . . . . ? C21 C22 C23 N5 -0.3(5) . . . . ? C22 C21 C25 C24 1.2(5) . . . . ? C20 C21 C25 C24 -179.5(3) . . . . ? N5 C24 C25 C21 -1.0(5) . . . . ? N6 C26 C27 C28 0.6(5) . . . . ? C26 C27 C28 C34 0.7(4) . . . . ? C26 C27 C28 C31 178.3(11) . . . . ? C26 C27 C28 C31' -174(4) . . . . ? C27 C28 C34 C35 -1.1(4) . . . . ? C31 C28 C34 C35 -178.6(12) . . . . ? C31' C28 C34 C35 174(4) . . . . ? C28 C34 C35 N6 0.2(5) . . . . ? O1 C7 N1 N2 -179.1(3) . . . . ? C8 C7 N1 N2 0.0(3) . . . . ? O1 C7 N1 C6' -11.7(6) . . . . ? C8 C7 N1 C6' 167.5(4) . . . . ? O1 C7 N1 C6 16.0(5) . . . . ? C8 C7 N1 C6 -164.9(4) . . . . ? C5' C6' N1 C7 154.3(4) . . . . ? C1' C6' N1 C7 -18.8(6) . . . . ? C5' C6' N1 N2 -38.9(5) . . . . ? C1' C6' N1 N2 147.9(4) . . . . ? C5' C6' N1 C6 55.5(10) . . . . ? C1' C6' N1 C6 -117.7(12) . . . . ? C5 C6 N1 C7 -154.2(3) . . . . ? C1 C6 N1 C7 20.4(6) . . . . ? C5 C6 N1 N2 41.6(5) . . . . ? C1 C6 N1 N2 -143.8(4) . . . . ? C5 C6 N1 C6' -56.1(10) . . . . ? C1 C6 N1 C6' 118.5(13) . . . . ? C8 C9 N2 N1 0.1(4) . . . . ? C10 C9 N2 N1 175.4(3) . . . . ? C7 N1 N2 C9 -0.1(4) . . . . ? C6' N1 N2 C9 -168.6(4) . . . . ? C6 N1 N2 C9 166.3(3) . . . . ? C8 C17 N3 N4 179.6(2) . . . . ? C18 C17 N3 N4 4.1(4) . . . . ? C8 C17 N3 Zn1 11.2(4) . . . . ? C18 C17 N3 Zn1 -164.3(2) . . . . ? O1 Zn1 N3 C17 -7.6(3) . . . . ? O2 Zn1 N3 C17 169.8(3) . . . . ? N5 Zn1 N3 C17 -94(2) 4_576 . . . ? N7' Zn1 N3 C17 83.8(17) 1_655 . . . ? N6 Zn1 N3 C17 -99.4(3) . . . . ? N7 Zn1 N3 C17 82.8(6) 1_655 . . . ? O1 Zn1 N3 N4 -176.21(17) . . . . ? O2 Zn1 N3 N4 1.19(16) . . . . ? N5 Zn1 N3 N4 98(2) 4_576 . . . ? N7' Zn1 N3 N4 -84.8(17) 1_655 . . . ? N6 Zn1 N3 N4 92.04(17) . . . . ? N7 Zn1 N3 N4 -85.8(5) 1_655 . . . ? O2 C20 N4 N3 -0.5(4) . . . . ? C21 C20 N4 N3 179.0(2) . . . . ? C17 N3 N4 C20 -171.7(2) . . . . ? Zn1 N3 N4 C20 -0.8(3) . . . . ? C25 C24 N5 C23 0.1(5) . . . . ? C25 C24 N5 Zn1 174.9(2) . . . 4_575 ? C22 C23 N5 C24 0.6(4) . . . . ? C22 C23 N5 Zn1 -174.3(2) . . . 4_575 ? C27 C26 N6 C35 -1.6(4) . . . . ? C27 C26 N6 Zn1 169.2(2) . . . . ? C34 C35 N6 C26 1.1(4) . . . . ? C34 C35 N6 Zn1 -168.8(2) . . . . ? O1 Zn1 N6 C26 -35.4(2) . . . . ? N3 Zn1 N6 C26 52.6(2) . . . . ? O2 Zn1 N6 C26 131.5(2) . . . . ? N5 Zn1 N6 C26 -127.1(2) 4_576 . . . ? N7' Zn1 N6 C26 -151(16) 1_655 . . . ? N7 Zn1 N6 C26 -169(12) 1_655 . . . ? O1 Zn1 N6 C35 134.5(2) . . . . ? N3 Zn1 N6 C35 -137.5(2) . . . . ? O2 Zn1 N6 C35 -58.6(2) . . . . ? N5 Zn1 N6 C35 42.8(2) 4_576 . . . ? N7' Zn1 N6 C35 19(16) 1_655 . . . ? N7 Zn1 N6 C35 1(12) 1_655 . . . ? C33 N7 C29 C30 9(2) . . . . ? Zn1 N7 C29 C30 -170.8(9) 1_455 . . . ? N7 C29 C30 C31 0.8(18) . . . . ? C29 C30 C31 C32 -11(2) . . . . ? C29 C30 C31 C28 179.3(11) . . . . ? C34 C28 C31 C32 150.8(13) . . . . ? C27 C28 C31 C32 -27(2) . . . . ? C31' C28 C31 C32 -137(19) . . . . ? C34 C28 C31 C30 -40(2) . . . . ? C27 C28 C31 C30 142.7(11) . . . . ? C31' C28 C31 C30 32(16) . . . . ? C30 C31 C32 C33 10(2) . . . . ? C28 C31 C32 C33 -179.9(13) . . . . ? C29 N7 C33 C32 -10(3) . . . . ? Zn1 N7 C33 C32 170.2(8) 1_455 . . . ? C31 C32 C33 N7 0(2) . . . . ? C33' N7' C29' C30' -19(8) . . . . ? Zn1 N7' C29' C30' -169(2) 1_455 . . . ? N7' C29' C30' C31' 4(6) . . . . ? C29' C30' C31' C32' 17(8) . . . . ? C29' C30' C31' C28 169(4) . . . . ? C34 C28 C31' C32' 169(5) . . . . ? C27 C28 C31' C32' -16(9) . . . . ? C31 C28 C31' C32' 57(12) . . . . ? C34 C28 C31' C30' 20(8) . . . . ? C27 C28 C31' C30' -165(4) . . . . ? C31 C28 C31' C30' -92(23) . . . . ? C30' C31' C32' C33' -22(8) . . . . ? C28 C31' C32' C33' -174(4) . . . . ? C29' N7' C33' C32' 14(9) . . . . ? Zn1 N7' C33' C32' 165(2) 1_455 . . . ? C31' C32' C33' N7' 7(8) . . . . ? N1 C7 O1 Zn1 -177.9(2) . . . . ? C8 C7 O1 Zn1 3.3(4) . . . . ? N3 Zn1 O1 C7 0.0(2) . . . . ? O2 Zn1 O1 C7 -11.1(5) . . . . ? N5 Zn1 O1 C7 177.7(2) 4_576 . . . ? N7' Zn1 O1 C7 -95.7(16) 1_655 . . . ? N6 Zn1 O1 C7 91.2(2) . . . . ? N7 Zn1 O1 C7 -91.1(5) 1_655 . . . ? N4 C20 O2 Zn1 1.5(4) . . . . ? C21 C20 O2 Zn1 -177.97(19) . . . . ? O1 Zn1 O2 C20 10.0(5) . . . . ? N3 Zn1 O2 C20 -1.33(18) . . . . ? N5 Zn1 O2 C20 -178.99(18) 4_576 . . . ? N7' Zn1 O2 C20 95.2(13) 1_655 . . . ? N6 Zn1 O2 C20 -92.41(18) . . . . ? N7 Zn1 O2 C20 90.4(4) 1_655 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.696 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.093 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 209 25 ' ' 2 0.000 0.500 0.500 209 25 ' ' _platon_squeeze_details ; ; _iucr_refine_instructions_details ; TITL G0478 in P2(1)/c CELL 0.71073 11.5417 19.8125 15.9144 90.000 99.277 90.000 ZERR 4.00 0.0010 0.0017 0.0014 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O Zn UNIT 144 116 28 12 4 L.S. 5 ACTA BOND $H FMAP 2 PLAN 20 SIZE .28 .24 .19 CONF HTAB eadp n7 n7' eadp c29 c29' eadp c30 c30' eadp c31 c31' eadp c32 c32' eadp c33 c33' TEMP -120 WGHT 0.073300 3.669700 FVAR 1.21462 0.75251 0.54593 0.38007 ZN1 5 0.660068 0.636196 0.223181 11.00000 0.02136 0.01536 = 0.01495 -0.00144 0.00534 -0.00049 AFIX 66 PART 1 C1 1 0.571198 0.474269 0.427558 10.50000 0.04321 0.02858 = 0.02075 -0.00183 0.01018 -0.00057 AFIX 43 H1A 2 0.538831 0.512576 0.396343 10.50000 -1.20000 AFIX 65 C2 1 0.561167 0.467592 0.513033 10.50000 0.05322 0.03846 = 0.02528 -0.00259 0.01736 0.00532 AFIX 43 H2A 2 0.521944 0.501335 0.540237 10.50000 -1.20000 AFIX 65 C3 1 0.608525 0.411544 0.558706 10.50000 0.08039 0.04722 = 0.01774 -0.00154 0.01623 -0.00632 AFIX 43 H3A 2 0.601668 0.406981 0.617124 10.50000 -1.20000 AFIX 65 C4 1 0.665914 0.362173 0.518903 10.50000 0.06395 0.03896 = 0.01603 0.00214 0.00772 0.00368 AFIX 43 H4A 2 0.698281 0.323866 0.550118 10.50000 -1.20000 AFIX 65 C5 1 0.675946 0.368849 0.433427 10.50000 0.05590 0.02457 = 0.01992 0.00178 0.00382 0.01054 AFIX 43 H5A 2 0.715170 0.335106 0.406224 10.50000 -1.20000 AFIX 65 C6 1 0.628589 0.424897 0.387754 10.50000 0.03623 0.01901 = 0.01975 0.00109 0.01103 -0.00179 AFIX 66 PART 2 C1' 1 0.738699 0.472229 0.443256 10.50000 0.05926 0.04322 = 0.02719 0.00592 -0.00347 0.00264 AFIX 43 H1'A 2 0.774340 0.509247 0.419338 10.50000 -1.20000 AFIX 65 C2' 1 0.748974 0.465953 0.531138 10.50000 0.11288 0.06680 = 0.02204 -0.00124 -0.01564 0.01042 AFIX 43 H2'A 2 0.791637 0.498682 0.567283 10.50000 -1.20000 AFIX 65 C3' 1 0.696826 0.411790 0.566134 10.50000 0.11732 0.07961 = 0.01920 0.01703 0.01517 0.01878 AFIX 43 H3'A 2 0.703849 0.407500 0.626198 10.50000 -1.20000 AFIX 65 C4' 1 0.634403 0.363902 0.513250 10.50000 0.08718 0.06356 = 0.05158 0.04493 0.03366 0.03712 AFIX 43 H4'A 2 0.598762 0.326884 0.537168 10.50000 -1.20000 AFIX 65 C5' 1 0.624127 0.370177 0.425368 10.50000 0.06535 0.03438 = 0.03078 0.01689 0.01581 0.02095 AFIX 43 H5'A 2 0.581464 0.337448 0.389223 10.50000 -1.20000 AFIX 65 C6' 1 0.676275 0.424340 0.390370 10.50000 0.03328 0.03030 = 0.01528 0.00436 0.00375 0.00532 AFIX 0 PART 0 C7 1 0.653908 0.489343 0.254903 11.00000 0.02378 0.01687 = 0.01821 0.00123 0.00508 0.00098 C8 1 0.648300 0.468387 0.169001 11.00000 0.02013 0.01688 = 0.01836 -0.00069 0.00235 0.00109 C9 1 0.642651 0.396135 0.172555 11.00000 0.03144 0.01871 = 0.02112 -0.00080 0.00621 -0.00125 C10 1 0.644930 0.342940 0.105730 11.00000 0.03595 0.01737 = 0.02167 -0.00249 0.00372 -0.00312 AFIX 23 H10A 2 0.588907 0.355719 0.054361 11.00000 -1.20000 H10B 2 0.617795 0.299734 0.127039 11.00000 -1.20000 AFIX 0 C11 1 0.765067 0.332246 0.080730 11.00000 0.03709 0.01770 = 0.02142 -0.00012 0.00221 0.00181 C12 1 0.867809 0.350911 0.133207 11.00000 0.03900 0.03474 = 0.03121 -0.00443 0.00134 0.00556 AFIX 43 H12 2 0.863448 0.371772 0.186355 11.00000 -1.20000 AFIX 0 C13 1 0.976901 0.339762 0.109735 11.00000 0.03601 0.04725 = 0.04954 0.00076 -0.00261 0.00474 AFIX 43 H13 2 1.046327 0.352948 0.146569 11.00000 -1.20000 AFIX 0 C14 1 0.984122 0.309679 0.033270 11.00000 0.04225 0.07040 = 0.04407 0.00510 0.01051 0.01634 AFIX 43 H14 2 1.058517 0.301879 0.016794 11.00000 -1.20000 AFIX 0 C15 1 0.882958 0.290830 -0.019524 11.00000 0.05598 0.07751 = 0.03316 -0.01014 0.01296 0.01749 AFIX 43 H15 2 0.887755 0.269587 -0.072369 11.00000 -1.20000 AFIX 0 C16 1 0.774979 0.302493 0.003590 11.00000 0.04372 0.04549 = 0.02545 -0.00654 0.00303 0.00514 AFIX 43 H16 2 0.705951 0.289894 -0.034084 11.00000 -1.20000 AFIX 0 C17 1 0.649250 0.513713 0.097865 11.00000 0.01982 0.01865 = 0.01515 0.00021 -0.00068 0.00057 C18 1 0.664959 0.488225 0.011182 11.00000 0.05169 0.01913 = 0.01663 -0.00221 0.00718 -0.00013 AFIX 23 H18A 2 0.612611 0.513621 -0.033231 11.00000 -1.20000 H18B 2 0.642714 0.439969 0.005893 11.00000 -1.20000 AFIX 0 C19 1 0.792130 0.496496 -0.002517 11.00000 0.06022 0.04020 = 0.02932 -0.00236 0.02207 0.00807 AFIX 137 H19A 2 0.813838 0.544331 0.002046 11.00000 -1.20000 H19B 2 0.800368 0.479786 -0.059212 11.00000 -1.20000 H19C 2 0.843798 0.470678 0.040825 11.00000 -1.20000 AFIX 0 C20 1 0.656167 0.682984 0.057712 11.00000 0.02118 0.01967 = 0.01601 0.00296 0.00503 0.00125 C21 1 0.660610 0.725872 -0.019296 11.00000 0.02245 0.01913 = 0.01721 0.00169 0.00334 -0.00141 C22 1 0.675369 0.697081 -0.096427 11.00000 0.03514 0.01737 = 0.02211 0.00115 0.00723 0.00102 AFIX 43 H22 2 0.682716 0.649538 -0.101268 11.00000 -1.20000 AFIX 0 C23 1 0.679262 0.738010 -0.165797 11.00000 0.03335 0.02065 = 0.01983 0.00076 0.00795 0.00125 AFIX 43 H23 2 0.689851 0.717403 -0.217924 11.00000 -1.20000 AFIX 0 C24 1 0.655149 0.833251 -0.089448 11.00000 0.04744 0.01705 = 0.02217 0.00358 0.01065 0.00420 AFIX 43 H24 2 0.647551 0.880905 -0.086561 11.00000 -1.20000 AFIX 0 C25 1 0.651456 0.795413 -0.015973 11.00000 0.04768 0.02080 = 0.01795 -0.00056 0.01014 0.00256 AFIX 43 H25 2 0.642742 0.817191 0.035824 11.00000 -1.20000 AFIX 0 C26 1 0.403741 0.587307 0.202576 11.00000 0.02171 0.02208 = 0.02808 -0.00689 0.00472 0.00047 AFIX 43 H26 2 0.443239 0.547035 0.191369 11.00000 -1.20000 AFIX 0 C27 1 0.285946 0.583387 0.208468 11.00000 0.02299 0.02464 = 0.02986 -0.00738 0.00193 -0.00285 AFIX 43 H27 2 0.246175 0.541266 0.202003 11.00000 -1.20000 AFIX 0 C28 1 0.225969 0.642068 0.224043 11.00000 0.01976 0.02820 = 0.02438 -0.00530 0.00065 0.00233 C34 1 0.288127 0.701656 0.231840 11.00000 0.01887 0.02474 = 0.03151 -0.00429 0.00100 0.00341 AFIX 43 H34 2 0.250063 0.742797 0.241454 11.00000 -1.20000 AFIX 0 C35 1 0.406312 0.701322 0.225603 11.00000 0.02259 0.02113 = 0.03000 -0.00072 0.00711 0.00071 AFIX 43 H35 2 0.447835 0.742901 0.231318 11.00000 -1.20000 AFIX 0 N1 3 0.651402 0.431198 0.301126 11.00000 0.05977 0.01620 = 0.01755 0.00094 0.00836 0.00106 N2 3 0.644596 0.373854 0.251053 11.00000 0.05350 0.01618 = 0.02246 -0.00069 0.00854 -0.00130 N3 3 0.643986 0.578595 0.111754 11.00000 0.02222 0.01674 = 0.01444 0.00221 0.00408 0.00017 N4 3 0.646141 0.618678 0.039545 11.00000 0.02723 0.01864 = 0.01373 0.00399 0.00360 0.00014 N5 3 0.668926 0.805371 -0.163829 11.00000 0.02303 0.01885 = 0.01572 0.00185 0.00297 -0.00096 N6 3 0.465227 0.644742 0.211796 11.00000 0.01390 0.02492 = 0.01985 -0.00182 0.00333 -0.00100 same n7' > c33' PART 1 N7 3 -0.140221 0.633806 0.236993 21.00000 0.01409 0.02725 = 0.02864 -0.01195 0.00680 -0.00168 C29 1 -0.067842 0.675338 0.289613 21.00000 0.02790 0.05203 = 0.05291 -0.03133 0.01723 -0.00544 AFIX 43 H29A 2 -0.100498 0.702702 0.328883 21.00000 -1.20000 AFIX 0 C30 1 0.052046 0.679278 0.288132 21.00000 0.02463 0.04289 = 0.05477 -0.02884 0.00833 -0.01035 AFIX 43 H30A 2 0.101118 0.708211 0.326000 21.00000 -1.20000 AFIX 0 C31 1 0.098785 0.638614 0.228124 21.00000 0.01859 0.03011 = 0.02380 -0.00962 0.00110 -0.00199 C32 1 0.027703 0.591003 0.186670 21.00000 0.02265 0.06414 = 0.06965 -0.04918 0.01524 -0.00191 AFIX 43 H32A 2 0.058868 0.557930 0.153292 21.00000 -1.20000 AFIX 0 C33 1 -0.091161 0.590385 0.192841 21.00000 0.02010 0.06260 = 0.06528 -0.04963 0.01249 -0.01001 AFIX 43 H33A 2 -0.139060 0.556271 0.163068 21.00000 -1.20000 AFIX 0 PART 2 N7' 3 -0.144922 0.640448 0.244868 -21.00000 0.01409 0.02725 = 0.02864 -0.01195 0.00680 -0.00168 C29' 1 -0.083721 0.697656 0.235496 -21.00000 0.02790 0.05203 = 0.05291 -0.03133 0.01723 -0.00544 AFIX 43 H29B 2 -0.126133 0.738916 0.228698 -21.00000 -1.20000 AFIX 0 C30' 1 0.035358 0.700273 0.235117 -21.00000 0.02463 0.04289 = 0.05477 -0.02884 0.00833 -0.01035 AFIX 43 H30B 2 0.072761 0.742712 0.232053 -21.00000 -1.20000 AFIX 0 C31' 1 0.102500 0.640293 0.239254 -21.00000 0.01859 0.03011 = 0.02380 -0.00962 0.00110 -0.00199 C32' 1 0.031459 0.586730 0.220048 -21.00000 0.02265 0.06414 = 0.06965 -0.04918 0.01524 -0.00191 AFIX 43 H32B 2 0.063291 0.546497 0.200628 -21.00000 -1.20000 AFIX 0 C33' 1 -0.086319 0.588161 0.227578 -21.00000 0.02010 0.06260 = 0.06528 -0.04963 0.01249 -0.01001 AFIX 43 H33B 2 -0.127998 0.546722 0.219228 -21.00000 -1.20000 AFIX 0 PART 0 O1 4 0.661585 0.547462 0.290236 11.00000 0.03550 0.01491 = 0.01617 -0.00027 0.00589 0.00058 O2 4 0.663057 0.711700 0.131281 11.00000 0.03828 0.01744 = 0.01723 0.00082 0.00781 -0.00087 C36 1 0.351425 0.417772 0.284268 11.00000 0.13799 0.04479 = 0.09367 -0.01008 -0.04036 0.00302 O3 4 0.232843 0.419556 0.239358 11.00000 0.11588 0.04985 = 0.07258 0.00595 -0.00436 -0.02040 HKLF 4 REM G0478 in P2(1)/c REM R1 = 0.0475 for 6343 Fo > 4sig(Fo) and 0.0648 for all 8218 data REM 476 parameters refined using 12 restraints END WGHT 0.0733 3.6699 REM Highest difference peak 1.696, deepest hole -0.749, 1-sigma level 0.093 Q1 1 0.8596 0.5245 0.4007 11.00000 0.05 1.70 Q2 1 -0.1729 0.7977 0.1988 11.00000 0.05 0.92 Q3 1 0.6721 0.8293 -0.2029 11.00000 0.05 0.53 Q4 1 0.6545 0.6117 0.1626 11.00000 0.05 0.49 Q5 1 0.8745 0.5136 0.4876 11.00000 0.05 0.49 Q6 1 0.5336 0.6468 0.2171 11.00000 0.05 0.46 Q7 1 0.6443 0.6699 0.1571 11.00000 0.05 0.44 Q8 1 0.5808 0.6361 0.1495 11.00000 0.05 0.43 Q9 1 0.5446 0.6166 0.2066 11.00000 0.05 0.43 Q10 1 0.0408 0.6282 0.1768 11.00000 0.05 0.39 Q11 1 0.7410 0.6380 0.2979 11.00000 0.05 0.39 Q12 1 0.5028 0.6389 0.1266 11.00000 0.05 0.39 Q13 1 0.3435 0.7044 0.2427 11.00000 0.05 0.38 Q14 1 -0.2160 0.6335 0.2298 11.00000 0.05 0.38 Q15 1 0.3713 0.3723 0.3152 11.00000 0.05 0.38 Q16 1 0.3547 0.6917 0.2548 11.00000 0.05 0.37 Q17 1 0.7392 0.6766 0.2589 11.00000 0.05 0.36 Q18 1 0.2878 0.4130 0.3004 11.00000 0.05 0.36 Q19 1 0.3678 0.4620 0.3082 11.00000 0.05 0.36 Q20 1 0.0319 0.6922 0.1980 11.00000 0.05 0.36 ; data_1 _database_code_depnum_ccdc_archive 'CCDC 725249' #TrackingRef 'new cif of 725248.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C35 H27 N7 O4 Zn, 0.52(CH4 O)' _chemical_formula_sum 'C35.52 H29.08 N7 O4.52 Zn' _chemical_formula_weight 691.69 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.3255(6) _cell_length_b 17.0424(8) _cell_length_c 19.2023(10) _cell_angle_alpha 90.00 _cell_angle_beta 105.2500(10) _cell_angle_gamma 90.00 _cell_volume 3260.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1428 _exptl_absorpt_coefficient_mu 0.806 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7656 _exptl_absorpt_correction_T_max 0.8239 _exptl_absorpt_process_details Abscor _exptl_special_details ; Jacobson, R. (1998) Private communication ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-axis SPIDER' _diffrn_measurement_method '\w oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26054 _diffrn_reflns_av_R_equivalents 0.0657 _diffrn_reflns_av_sigmaI/netI 0.0547 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 25.50 _reflns_number_total 6052 _reflns_number_gt 4074 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_cell_refinement 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_data_reduction 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+4.7930P] 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 SHELXL _refine_ls_extinction_coef 0.0054(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6052 _refine_ls_number_parameters 554 _refine_ls_number_restraints 144 _refine_ls_R_factor_all 0.1059 _refine_ls_R_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.2235 _refine_ls_wR_factor_gt 0.1987 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.000 _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 Zn Zn 0.57934(6) 0.39266(4) 0.21852(3) 0.0517(3) Uani 1 1 d . . . O1 O 0.5228(4) 0.3812(2) 0.11054(18) 0.0595(10) Uani 1 1 d . . . O2 O 0.6713(3) 0.4134(2) 0.32690(17) 0.0562(9) Uani 1 1 d . . . O3 O 1.1990(8) 0.3646(5) 0.6531(3) 0.149(3) Uani 1 1 d . . . O4 O 1.0368(7) 0.4247(5) 0.6800(3) 0.142(3) Uani 1 1 d . . . N1 N 0.5767(5) 0.3571(3) 0.0029(2) 0.0658(14) Uani 1 1 d . . . N2 N 0.6834(6) 0.3314(4) -0.0222(2) 0.0773(17) Uani 1 1 d . A . N3 N 0.7672(4) 0.3597(3) 0.22472(19) 0.0481(10) Uani 1 1 d . . . N4 N 0.8539(4) 0.3616(3) 0.29525(19) 0.0476(10) Uani 1 1 d . . . N5 N 1.0895(8) 0.3926(4) 0.6373(3) 0.099(2) Uani 1 1 d . . . N6 N 0.4580(4) 0.3022(3) 0.23744(19) 0.0488(10) Uani 1 1 d . . . N7 N 0.0326(4) -0.0062(3) 0.2851(2) 0.0575(12) Uani 1 1 d . . . C1 C 0.359(3) 0.4423(18) -0.0299(12) 0.050(5) Uani 0.60(5) 1 d PU A 1 H1A H 0.3870 0.4681 0.0142 0.060 Uiso 0.60(5) 1 calc PR A 1 C2 C 0.242(3) 0.4639(13) -0.0781(11) 0.061(5) Uani 0.60(5) 1 d PU A 1 H2A H 0.1874 0.5022 -0.0663 0.073 Uiso 0.60(5) 1 calc PR A 1 C3 C 0.206(3) 0.4269(13) -0.1459(11) 0.066(6) Uani 0.60(5) 1 d PU A 1 H3A H 0.1301 0.4434 -0.1805 0.080 Uiso 0.60(5) 1 calc PR A 1 C4 C 0.285(3) 0.3650(12) -0.1622(8) 0.062(7) Uani 0.60(5) 1 d PU A 1 H4A H 0.2580 0.3384 -0.2059 0.075 Uiso 0.60(5) 1 calc PR A 1 C5 C 0.402(3) 0.3448(11) -0.1118(10) 0.059(5) Uani 0.60(5) 1 d PU A 1 H5A H 0.4578 0.3060 -0.1221 0.071 Uiso 0.60(5) 1 calc PR A 1 C6 C 0.437(3) 0.3829(13) -0.0459(8) 0.041(5) Uani 0.60(5) 1 d PU A 1 C1' C 0.398(3) 0.430(3) -0.0391(17) 0.042(6) Uani 0.40(5) 1 d PU A 2 H1'A H 0.4183 0.4544 0.0056 0.050 Uiso 0.40(5) 1 calc PR A 2 C2' C 0.283(3) 0.4531(18) -0.0951(16) 0.051(6) Uani 0.40(5) 1 d PU A 2 H2'A H 0.2299 0.4951 -0.0893 0.061 Uiso 0.40(5) 1 calc PR A 2 C3' C 0.256(3) 0.409(2) -0.1595(13) 0.062(7) Uani 0.40(5) 1 d PU A 2 H3'A H 0.1759 0.4176 -0.1946 0.075 Uiso 0.40(5) 1 calc PR A 2 C4' C 0.343(4) 0.354(2) -0.1718(16) 0.089(8) Uani 0.40(5) 1 d PU A 2 H4'A H 0.3284 0.3315 -0.2174 0.107 Uiso 0.40(5) 1 calc PR A 2 C5' C 0.451(4) 0.331(2) -0.1183(17) 0.083(8) Uani 0.40(5) 1 d PU A 2 H5'A H 0.5046 0.2895 -0.1257 0.099 Uiso 0.40(5) 1 calc PR A 2 C6' C 0.479(3) 0.369(2) -0.0531(17) 0.052(7) Uani 0.40(5) 1 d PU A 2 C7 C 0.6079(6) 0.3598(3) 0.0765(3) 0.0578(14) Uani 1 1 d . A . C8 C 0.7457(5) 0.3372(3) 0.1010(2) 0.0539(13) Uani 1 1 d . . . C9 C 0.7812(7) 0.3197(4) 0.0362(3) 0.0699(18) Uani 1 1 d . A . C10 C 0.9173(13) 0.2834(11) 0.0273(7) 0.046(4) Uani 0.668(18) 1 d PU A 1 C11 C 1.0126(12) 0.3324(9) 0.0147(6) 0.069(3) Uani 0.668(18) 1 d PU A 1 H11A H 0.9960 0.3861 0.0130 0.083 Uiso 0.668(18) 1 calc PR A 1 C12 C 1.129(3) 0.307(2) 0.0045(14) 0.076(8) Uani 0.668(18) 1 d PU A 1 H12A H 1.1940 0.3430 -0.0007 0.091 Uiso 0.668(18) 1 calc PR A 1 C13 C 1.1528(12) 0.2249(9) 0.0019(5) 0.072(4) Uani 0.668(18) 1 d PU A 1 H13A H 1.2310 0.2062 -0.0078 0.086 Uiso 0.668(18) 1 calc PR A 1 C14 C 1.0615(11) 0.1753(9) 0.0133(6) 0.072(3) Uani 0.668(18) 1 d PU A 1 H14A H 1.0759 0.1215 0.0120 0.086 Uiso 0.668(18) 1 calc PR A 1 C15 C 0.9443(11) 0.2034(9) 0.0272(7) 0.061(3) Uani 0.668(18) 1 d PU A 1 H15A H 0.8827 0.1680 0.0367 0.074 Uiso 0.668(18) 1 calc PR A 1 C10' C 0.892(3) 0.3200(15) 0.0202(13) 0.052(7) Uani 0.332(18) 1 d PU A 2 C11' C 0.979(2) 0.3822(15) 0.0156(10) 0.056(5) Uani 0.332(18) 1 d PU A 2 H11B H 0.9503 0.4333 0.0203 0.068 Uiso 0.332(18) 1 calc PR A 2 C12' C 1.103(2) 0.3713(19) 0.0047(10) 0.067(7) Uani 0.332(18) 1 d PU A 2 H12B H 1.1592 0.4139 0.0047 0.081 Uiso 0.332(18) 1 calc PR A 2 C13' C 1.146(5) 0.292(3) -0.007(2) 0.042(7) Uani 0.332(18) 1 d PU A 2 H13B H 1.2265 0.2826 -0.0186 0.050 Uiso 0.332(18) 1 calc PR A 2 C14' C 1.058(3) 0.2313(17) 0.0014(10) 0.068(7) Uani 0.332(18) 1 d PU A 2 H14B H 1.0819 0.1791 -0.0017 0.081 Uiso 0.332(18) 1 calc PR A 2 C15' C 0.943(3) 0.249(2) 0.0132(14) 0.050(7) Uani 0.332(18) 1 d PU A 2 H15B H 0.8887 0.2064 0.0173 0.060 Uiso 0.332(18) 1 calc PR A 2 C16 C 0.8246(5) 0.3383(3) 0.1744(2) 0.0505(13) Uani 1 1 d . A . C17 C 0.9721(5) 0.3190(4) 0.1938(3) 0.0600(15) Uani 1 1 d . . . H17A H 0.9916 0.2879 0.1554 0.072 Uiso 1 1 calc R A . H17B H 0.9947 0.2878 0.2376 0.072 Uiso 1 1 calc R . . C18 C 1.0574(6) 0.3924(4) 0.2050(3) 0.0741(19) Uani 1 1 d . A . H18A H 1.0359 0.4231 0.1616 0.089 Uiso 1 1 calc R . . H18B H 1.1506 0.3781 0.2169 0.089 Uiso 1 1 calc R . . H18C H 1.0399 0.4226 0.2437 0.089 Uiso 1 1 calc R . . C19 C 0.7923(5) 0.3891(3) 0.3406(2) 0.0411(11) Uani 1 1 d . . . C20 C 0.8739(5) 0.3923(3) 0.4174(2) 0.0427(11) Uani 1 1 d . . . C21 C 0.9938(6) 0.3538(4) 0.4407(3) 0.0691(17) Uani 1 1 d . . . H21 H 1.0296 0.3282 0.4072 0.083 Uiso 1 1 calc R . . C22 C 1.0630(6) 0.3521(5) 0.5130(3) 0.079(2) Uani 1 1 d . . . H22 H 1.1419 0.3234 0.5284 0.095 Uiso 1 1 calc R . . C23 C 1.0148(6) 0.3924(4) 0.5604(3) 0.0652(17) Uani 1 1 d . . . C24 C 0.8978(6) 0.4345(5) 0.5396(3) 0.087(2) Uani 1 1 d . . . H24 H 0.8662 0.4627 0.5732 0.104 Uiso 1 1 calc R . . C25 C 0.8283(6) 0.4342(5) 0.4680(3) 0.076(2) Uani 1 1 d . . . H25 H 0.7489 0.4626 0.4532 0.091 Uiso 1 1 calc R . . C26 C 0.3702(5) 0.2655(4) 0.1827(2) 0.0575(14) Uani 1 1 d . . . H26 H 0.3665 0.2808 0.1357 0.069 Uiso 1 1 calc R . . C27 C 0.2873(6) 0.2075(3) 0.1923(3) 0.0591(14) Uani 1 1 d . . . H27 H 0.2285 0.1843 0.1525 0.071 Uiso 1 1 calc R . . C28 C 0.2897(5) 0.1824(3) 0.2615(3) 0.0542(13) Uani 1 1 d . . . C29 C 0.1986(5) 0.1190(3) 0.2724(3) 0.0560(14) Uani 1 1 d . . . C30 C 0.0719(6) 0.1107(4) 0.2262(3) 0.0725(19) Uani 1 1 d . . . H30 H 0.0403 0.1470 0.1896 0.087 Uiso 1 1 calc R . . C31 C -0.0067(7) 0.0488(4) 0.2347(4) 0.080(2) Uani 1 1 d . . . H31 H -0.0923 0.0449 0.2036 0.096 Uiso 1 1 calc R . . C32 C 0.1506(5) 0.0056(4) 0.3328(3) 0.0613(15) Uani 1 1 d . . . H32 H 0.1776 -0.0293 0.3711 0.074 Uiso 1 1 calc R . . C33 C 0.2334(6) 0.0663(4) 0.3281(3) 0.0623(15) Uani 1 1 d . . . H33 H 0.3145 0.0721 0.3630 0.075 Uiso 1 1 calc R . . C34 C 0.3802(6) 0.2191(4) 0.3181(3) 0.0725(19) Uani 1 1 d . . . H34 H 0.3861 0.2045 0.3655 0.087 Uiso 1 1 calc R . . C35 C 0.4609(6) 0.2770(4) 0.3037(3) 0.0746(19) Uani 1 1 d . . . H35 H 0.5219 0.3003 0.3426 0.090 Uiso 1 1 calc R . . C36 C 0.1330(11) 0.9595(11) 0.1107(8) 0.113(7) Uani 0.52 1 d P . . H36G H 0.1745 0.9815 0.0759 0.170 Uiso 0.52 1 d PR . . H36H H 0.1547 0.9048 0.1170 0.170 Uiso 0.52 1 d PR . . H36I H 0.1654 0.9863 0.1560 0.170 Uiso 0.52 1 d PR . . O5 O 0.0001(10) 0.9661(7) 0.0898(4) 0.110(4) Uani 0.52 1 d P . . H5D H -0.0504 0.9496 0.1151 0.131 Uiso 0.52 1 d PR . . 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 Zn 0.0514(4) 0.0691(5) 0.0277(3) 0.0032(3) -0.0019(2) 0.0019(3) O1 0.066(2) 0.078(3) 0.0270(16) 0.0050(16) -0.0006(17) -0.002(2) O2 0.0470(19) 0.084(3) 0.0297(16) -0.0086(17) -0.0035(14) 0.0116(18) O3 0.142(6) 0.186(7) 0.069(4) -0.022(4) -0.061(4) 0.028(5) O4 0.145(6) 0.233(8) 0.033(3) -0.016(4) 0.000(3) -0.053(5) N1 0.078(3) 0.088(4) 0.023(2) 0.002(2) -0.002(2) -0.017(3) N2 0.090(4) 0.115(4) 0.024(2) -0.005(2) 0.012(2) -0.041(3) N3 0.058(2) 0.060(3) 0.0220(17) -0.0006(17) 0.0034(17) -0.012(2) N4 0.052(2) 0.062(3) 0.0241(18) -0.0074(18) 0.0023(17) -0.004(2) N5 0.102(5) 0.132(6) 0.041(3) -0.004(3) -0.021(3) -0.033(4) N6 0.043(2) 0.070(3) 0.0283(19) 0.0017(18) 0.0008(16) 0.000(2) N7 0.058(3) 0.069(3) 0.035(2) -0.003(2) -0.0056(19) -0.006(2) C1 0.048(11) 0.064(11) 0.033(7) 0.011(6) 0.001(7) -0.016(9) C2 0.062(10) 0.073(8) 0.042(8) 0.019(6) 0.005(6) -0.017(8) C3 0.065(11) 0.071(9) 0.046(7) 0.012(6) -0.014(8) -0.008(8) C4 0.065(15) 0.088(10) 0.023(6) 0.006(7) -0.008(8) -0.006(10) C5 0.069(11) 0.068(8) 0.035(7) 0.000(5) 0.001(7) -0.005(7) C6 0.039(11) 0.065(9) 0.014(5) 0.001(6) 0.000(6) -0.009(9) C1' 0.029(12) 0.065(14) 0.031(9) -0.006(10) 0.007(8) -0.009(13) C2' 0.035(10) 0.078(12) 0.038(11) 0.020(9) 0.006(7) -0.007(8) C3' 0.038(12) 0.12(2) 0.022(8) 0.001(12) -0.010(7) 0.018(15) C4' 0.047(13) 0.17(2) 0.040(10) -0.010(11) -0.003(9) 0.010(13) C5' 0.066(15) 0.145(19) 0.023(9) -0.003(10) -0.013(10) 0.020(14) C6' 0.030(11) 0.094(16) 0.037(9) -0.001(8) 0.019(8) 0.007(10) C7 0.071(4) 0.065(3) 0.030(2) 0.006(2) 0.001(2) -0.015(3) C8 0.064(3) 0.073(3) 0.023(2) -0.003(2) 0.007(2) -0.021(3) C9 0.076(4) 0.106(5) 0.028(3) -0.011(3) 0.016(3) -0.040(4) C10 0.051(7) 0.066(13) 0.022(5) 0.000(6) 0.014(4) -0.002(8) C11 0.069(7) 0.084(9) 0.054(5) 0.023(6) 0.016(5) 0.003(7) C12 0.059(11) 0.12(2) 0.055(12) 0.017(12) 0.022(7) -0.010(12) C13 0.060(6) 0.117(12) 0.035(4) -0.006(5) 0.006(4) 0.001(7) C14 0.067(6) 0.084(8) 0.062(6) -0.025(6) 0.012(5) 0.001(6) C15 0.064(6) 0.068(8) 0.055(6) -0.022(6) 0.022(5) -0.020(6) C10' 0.072(15) 0.049(14) 0.024(8) 0.006(10) -0.005(8) -0.009(12) C11' 0.062(11) 0.069(13) 0.044(9) 0.004(9) 0.023(8) -0.010(10) C12' 0.056(11) 0.100(17) 0.048(10) -0.006(11) 0.019(8) 0.005(12) C13' 0.044(12) 0.062(18) 0.024(9) -0.004(9) 0.018(8) 0.016(10) C14' 0.072(14) 0.080(16) 0.038(9) 0.001(9) -0.010(9) 0.006(12) C15' 0.053(12) 0.056(19) 0.045(12) 0.020(12) 0.018(9) -0.002(13) C16 0.061(3) 0.064(3) 0.025(2) -0.004(2) 0.008(2) -0.014(3) C17 0.063(3) 0.086(4) 0.032(2) -0.012(3) 0.014(2) -0.008(3) C18 0.058(3) 0.110(5) 0.053(3) -0.023(3) 0.012(3) -0.023(3) C19 0.043(3) 0.050(3) 0.026(2) 0.0026(19) 0.0023(19) -0.005(2) C20 0.039(2) 0.059(3) 0.027(2) -0.003(2) 0.0023(18) -0.004(2) C21 0.060(3) 0.096(5) 0.044(3) -0.013(3) 0.001(3) 0.009(3) C22 0.063(4) 0.110(5) 0.050(3) -0.009(4) -0.012(3) 0.015(4) C23 0.063(4) 0.090(4) 0.031(3) 0.000(3) -0.008(2) -0.016(3) C24 0.059(4) 0.169(7) 0.032(3) -0.015(4) 0.014(3) -0.019(4) C25 0.047(3) 0.140(6) 0.040(3) -0.014(3) 0.010(2) 0.000(4) C26 0.060(3) 0.078(4) 0.028(2) 0.000(2) 0.001(2) -0.002(3) C27 0.070(3) 0.068(3) 0.030(2) -0.002(2) -0.002(2) -0.011(3) C28 0.056(3) 0.071(4) 0.033(2) -0.005(2) 0.006(2) -0.004(3) C29 0.055(3) 0.076(4) 0.033(2) -0.009(2) 0.003(2) -0.009(3) C30 0.072(4) 0.072(4) 0.057(4) 0.009(3) -0.012(3) -0.015(3) C31 0.078(4) 0.075(4) 0.068(4) 0.010(3) -0.016(3) -0.012(3) C32 0.059(3) 0.088(4) 0.031(2) 0.003(3) 0.002(2) -0.009(3) C33 0.056(3) 0.095(4) 0.030(2) 0.002(3) 0.002(2) -0.015(3) C34 0.071(4) 0.111(5) 0.027(2) 0.003(3) -0.001(2) -0.034(4) C35 0.069(4) 0.123(6) 0.024(2) 0.004(3) -0.002(2) -0.031(4) C36 0.044(6) 0.206(18) 0.096(10) -0.094(12) 0.030(7) -0.033(9) O5 0.089(6) 0.189(12) 0.048(5) 0.003(6) 0.013(4) -0.051(7) _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 Zn N3 1.993(4) . ? Zn O1 2.010(3) . ? Zn N7 2.066(5) 2 ? Zn O2 2.078(3) . ? Zn N6 2.078(4) . ? O1 C7 1.278(7) . ? O2 C19 1.276(6) . ? O3 N5 1.190(9) . ? O4 N5 1.225(10) . ? N1 C6' 1.28(3) . ? N1 C7 1.366(6) . ? N1 N2 1.384(7) . ? N1 C6 1.56(2) . ? N2 C9 1.312(7) . ? N3 C16 1.311(6) . ? N3 N4 1.414(5) . ? N4 C19 1.295(6) . ? N5 C23 1.475(7) . ? N6 C35 1.336(6) . ? N6 C26 1.349(6) . ? N7 C31 1.332(8) . ? N7 C32 1.334(6) . ? N7 Zn 2.066(5) 2_545 ? C1 C2 1.37(2) . ? C1 C6 1.37(2) . ? C1 H1A 0.9300 . ? C2 C3 1.41(2) . ? C2 H2A 0.9300 . ? C3 C4 1.42(2) . ? C3 H3A 0.9300 . ? C4 C5 1.38(2) . ? C4 H4A 0.9300 . ? C5 C6 1.38(2) . ? C5 H5A 0.9300 . ? C1' C6' 1.40(3) . ? C1' C2' 1.43(4) . ? C1' H1'A 0.9300 . ? C2' C3' 1.41(4) . ? C2' H2'A 0.9300 . ? C3' C4' 1.36(4) . ? C3' H3'A 0.9300 . ? C4' C5' 1.36(4) . ? C4' H4'A 0.9300 . ? C5' C6' 1.38(5) . ? C5' H5'A 0.9300 . ? C7 C8 1.429(8) . ? C8 C9 1.418(7) . ? C8 C16 1.431(6) . ? C9 C10' 1.26(3) . ? C9 C10 1.585(16) . ? C10 C11 1.360(19) . ? C10 C15 1.392(17) . ? C11 C12 1.34(3) . ? C11 H11A 0.9300 . ? C12 C13 1.43(3) . ? C12 H12A 0.9300 . ? C13 C14 1.326(17) . ? C13 H13A 0.9300 . ? C14 C15 1.391(15) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? C10' C15' 1.34(4) . ? C10' C11' 1.41(3) . ? C11' C12' 1.37(3) . ? C11' H11B 0.9300 . ? C12' C13' 1.45(5) . ? C12' H12B 0.9300 . ? C13' C14' 1.42(6) . ? C13' H13B 0.9300 . ? C14' C15' 1.30(4) . ? C14' H14B 0.9300 . ? C15' H15B 0.9300 . ? C16 C17 1.506(7) . ? C17 C18 1.513(8) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.495(6) . ? C20 C21 1.368(7) . ? C20 C25 1.384(8) . ? C21 C22 1.385(8) . ? C21 H21 0.9300 . ? C22 C23 1.337(9) . ? C22 H22 0.9300 . ? C23 C24 1.372(9) . ? C24 C25 1.373(8) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.352(8) . ? C26 H26 0.9300 . ? C27 C28 1.390(7) . ? C27 H27 0.9300 . ? C28 C34 1.384(7) . ? C28 C29 1.482(8) . ? C29 C33 1.370(8) . ? C29 C30 1.381(7) . ? C30 C31 1.366(9) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C33 1.361(8) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.366(8) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 O5 1.329(14) . ? C36 H36G 0.9600 . ? C36 H36H 0.9600 . ? C36 H36I 0.9600 . ? O5 H5D 0.8499 . ? 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 Zn O1 92.78(16) . . ? N3 Zn N7 139.84(18) . 2 ? O1 Zn N7 92.20(16) . 2 ? N3 Zn O2 78.87(14) . . ? O1 Zn O2 169.02(16) . . ? N7 Zn O2 89.74(15) 2 . ? N3 Zn N6 113.76(17) . . ? O1 Zn N6 94.78(15) . . ? N7 Zn N6 105.47(18) 2 . ? O2 Zn N6 95.11(15) . . ? C7 O1 Zn 120.1(3) . . ? C19 O2 Zn 108.4(3) . . ? C6' N1 C7 141.4(16) . . ? C6' N1 N2 106.3(15) . . ? C7 N1 N2 112.2(5) . . ? C6' N1 C6 18.9(13) . . ? C7 N1 C6 122.6(11) . . ? N2 N1 C6 125.1(10) . . ? C9 N2 N1 104.8(4) . . ? C16 N3 N4 114.6(4) . . ? C16 N3 Zn 131.0(3) . . ? N4 N3 Zn 114.3(3) . . ? C19 N4 N3 110.7(4) . . ? O3 N5 O4 124.6(6) . . ? O3 N5 C23 117.7(8) . . ? O4 N5 C23 117.6(7) . . ? C35 N6 C26 115.8(5) . . ? C35 N6 Zn 122.8(4) . . ? C26 N6 Zn 121.4(3) . . ? C31 N7 C32 116.2(5) . . ? C31 N7 Zn 120.2(4) . 2_545 ? C32 N7 Zn 123.4(4) . 2_545 ? C2 C1 C6 120.7(19) . . ? C2 C1 H1A 119.7 . . ? C6 C1 H1A 119.7 . . ? C1 C2 C3 118.6(17) . . ? C1 C2 H2A 120.7 . . ? C3 C2 H2A 120.7 . . ? C2 C3 C4 120.7(14) . . ? C2 C3 H3A 119.6 . . ? C4 C3 H3A 119.6 . . ? C5 C4 C3 118.7(15) . . ? C5 C4 H4A 120.6 . . ? C3 C4 H4A 120.6 . . ? C6 C5 C4 119.4(15) . . ? C6 C5 H5A 120.3 . . ? C4 C5 H5A 120.3 . . ? C1 C6 C5 121.8(16) . . ? C1 C6 N1 125.0(16) . . ? C5 C6 N1 113.0(16) . . ? C6' C1' C2' 119(3) . . ? C6' C1' H1'A 120.6 . . ? C2' C1' H1'A 120.6 . . ? C3' C2' C1' 117(2) . . ? C3' C2' H2'A 121.7 . . ? C1' C2' H2'A 121.7 . . ? C4' C3' C2' 122(2) . . ? C4' C3' H3'A 119.1 . . ? C2' C3' H3'A 119.1 . . ? C3' C4' C5' 121(3) . . ? C3' C4' H4'A 119.5 . . ? C5' C4' H4'A 119.5 . . ? C4' C5' C6' 119(3) . . ? C4' C5' H5'A 120.4 . . ? C6' C5' H5'A 120.4 . . ? N1 C6' C5' 128(3) . . ? N1 C6' C1' 110(3) . . ? C5' C6' C1' 122(3) . . ? O1 C7 N1 122.1(5) . . ? O1 C7 C8 131.9(4) . . ? N1 C7 C8 105.9(5) . . ? C9 C8 C7 103.5(5) . . ? C9 C8 C16 130.9(5) . . ? C7 C8 C16 125.5(5) . . ? C10' C9 N2 109.5(12) . . ? C10' C9 C8 132.4(12) . . ? N2 C9 C8 113.5(6) . . ? C10' C9 C10 24.2(9) . . ? N2 C9 C10 118.1(7) . . ? C8 C9 C10 128.2(7) . . ? C11 C10 C15 116.5(12) . . ? C11 C10 C9 118.9(13) . . ? C15 C10 C9 124.5(10) . . ? C12 C11 C10 123.3(19) . . ? C12 C11 H11A 118.4 . . ? C10 C11 H11A 118.4 . . ? C11 C12 C13 119(2) . . ? C11 C12 H12A 120.4 . . ? C13 C12 H12A 120.4 . . ? C14 C13 C12 119.0(16) . . ? C14 C13 H13A 120.5 . . ? C12 C13 H13A 120.5 . . ? C13 C14 C15 120.3(13) . . ? C13 C14 H14A 119.8 . . ? C15 C14 H14A 119.8 . . ? C14 C15 C10 121.5(11) . . ? C14 C15 H15A 119.2 . . ? C10 C15 H15A 119.2 . . ? C9 C10' C15' 115(2) . . ? C9 C10' C11' 131(2) . . ? C15' C10' C11' 114(3) . . ? C12' C11' C10' 123(3) . . ? C12' C11' H11B 118.4 . . ? C10' C11' H11B 118.4 . . ? C11' C12' C13' 119(3) . . ? C11' C12' H12B 120.4 . . ? C13' C12' H12B 120.4 . . ? C14' C13' C12' 115(4) . . ? C14' C13' H13B 122.3 . . ? C12' C13' H13B 122.3 . . ? C15' C14' C13' 120(3) . . ? C15' C14' H14B 120.2 . . ? C13' C14' H14B 120.2 . . ? C14' C15' C10' 129(3) . . ? C14' C15' H15B 115.7 . . ? C10' C15' H15B 115.7 . . ? N3 C16 C8 118.6(5) . . ? N3 C16 C17 120.2(4) . . ? C8 C16 C17 121.1(5) . . ? C16 C17 C18 111.6(5) . . ? C16 C17 H17A 109.3 . . ? C18 C17 H17A 109.3 . . ? C16 C17 H17B 109.3 . . ? C18 C17 H17B 109.3 . . ? H17A C17 H17B 108.0 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O2 C19 N4 127.3(4) . . ? O2 C19 C20 117.3(4) . . ? N4 C19 C20 115.3(4) . . ? C21 C20 C25 117.7(5) . . ? C21 C20 C19 122.1(5) . . ? C25 C20 C19 120.2(4) . . ? C20 C21 C22 121.4(6) . . ? C20 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? C23 C22 C21 119.1(6) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 121.8(5) . . ? C22 C23 N5 119.5(6) . . ? C24 C23 N5 118.7(6) . . ? C23 C24 C25 118.6(6) . . ? C23 C24 H24 120.7 . . ? C25 C24 H24 120.7 . . ? C24 C25 C20 121.3(6) . . ? C24 C25 H25 119.3 . . ? C20 C25 H25 119.3 . . ? N6 C26 C27 123.6(5) . . ? N6 C26 H26 118.2 . . ? C27 C26 H26 118.2 . . ? C26 C27 C28 120.2(5) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C34 C28 C27 116.8(5) . . ? C34 C28 C29 122.7(5) . . ? C27 C28 C29 120.5(5) . . ? C33 C29 C30 116.3(5) . . ? C33 C29 C28 122.8(5) . . ? C30 C29 C28 120.8(5) . . ? C31 C30 C29 119.7(6) . . ? C31 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? N7 C31 C30 123.6(6) . . ? N7 C31 H31 118.2 . . ? C30 C31 H31 118.2 . . ? N7 C32 C33 123.1(5) . . ? N7 C32 H32 118.5 . . ? C33 C32 H32 118.5 . . ? C32 C33 C29 120.7(5) . . ? C32 C33 H33 119.7 . . ? C29 C33 H33 119.7 . . ? C35 C34 C28 119.3(5) . . ? C35 C34 H34 120.4 . . ? C28 C34 H34 120.4 . . ? N6 C35 C34 124.3(5) . . ? N6 C35 H35 117.8 . . ? C34 C35 H35 117.8 . . ? O5 C36 H36G 111.7 . . ? O5 C36 H36H 108.0 . . ? H36G C36 H36H 109.5 . . ? O5 C36 H36I 108.7 . . ? H36G C36 H36I 109.5 . . ? H36H C36 H36I 109.5 . . ? C36 O5 H5D 122.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Zn O1 C7 -0.8(4) . . . . ? N7 Zn O1 C7 139.3(4) 2 . . . ? O2 Zn O1 C7 39.3(10) . . . . ? N6 Zn O1 C7 -115.0(4) . . . . ? N3 Zn O2 C19 -4.9(3) . . . . ? O1 Zn O2 C19 -45.9(10) . . . . ? N7 Zn O2 C19 -146.1(3) 2 . . . ? N6 Zn O2 C19 108.4(3) . . . . ? C6' N1 N2 C9 179.7(18) . . . . ? C7 N1 N2 C9 -1.3(7) . . . . ? C6 N1 N2 C9 177.1(10) . . . . ? O1 Zn N3 C16 -0.8(5) . . . . ? N7 Zn N3 C16 -97.5(5) 2 . . . ? O2 Zn N3 C16 -173.6(5) . . . . ? N6 Zn N3 C16 95.7(5) . . . . ? O1 Zn N3 N4 177.5(3) . . . . ? N7 Zn N3 N4 80.8(4) 2 . . . ? O2 Zn N3 N4 4.7(3) . . . . ? N6 Zn N3 N4 -86.1(3) . . . . ? C16 N3 N4 C19 174.9(4) . . . . ? Zn N3 N4 C19 -3.6(5) . . . . ? N3 Zn N6 C35 79.2(5) . . . . ? O1 Zn N6 C35 174.4(5) . . . . ? N7 Zn N6 C35 -92.0(5) 2 . . . ? O2 Zn N6 C35 -0.9(5) . . . . ? N3 Zn N6 C26 -101.0(4) . . . . ? O1 Zn N6 C26 -5.9(4) . . . . ? N7 Zn N6 C26 87.8(4) 2 . . . ? O2 Zn N6 C26 178.9(4) . . . . ? C6 C1 C2 C3 -3(3) . . . . ? C1 C2 C3 C4 4(2) . . . . ? C2 C3 C4 C5 -4(2) . . . . ? C3 C4 C5 C6 3(2) . . . . ? C2 C1 C6 C5 2(3) . . . . ? C2 C1 C6 N1 175.7(16) . . . . ? C4 C5 C6 C1 -2(3) . . . . ? C4 C5 C6 N1 -176.2(14) . . . . ? C6' N1 C6 C1 -152(8) . . . . ? C7 N1 C6 C1 34(2) . . . . ? N2 N1 C6 C1 -144.3(15) . . . . ? C6' N1 C6 C5 22(6) . . . . ? C7 N1 C6 C5 -152.3(11) . . . . ? N2 N1 C6 C5 29.4(18) . . . . ? C6' C1' C2' C3' 4(4) . . . . ? C1' C2' C3' C4' -8(5) . . . . ? C2' C3' C4' C5' 10(5) . . . . ? C3' C4' C5' C6' -6(5) . . . . ? C7 N1 C6' C5' -147(2) . . . . ? N2 N1 C6' C5' 32(4) . . . . ? C6 N1 C6' C5' -155(9) . . . . ? C7 N1 C6' C1' 32(4) . . . . ? N2 N1 C6' C1' -149(2) . . . . ? C6 N1 C6' C1' 24(6) . . . . ? C4' C5' C6' N1 -179(3) . . . . ? C4' C5' C6' C1' 2(5) . . . . ? C2' C1' C6' N1 180(3) . . . . ? C2' C1' C6' C5' -1(5) . . . . ? Zn O1 C7 N1 -174.8(4) . . . . ? Zn O1 C7 C8 3.2(8) . . . . ? C6' N1 C7 O1 -1(3) . . . . ? N2 N1 C7 O1 -179.2(5) . . . . ? C6 N1 C7 O1 2.4(12) . . . . ? C6' N1 C7 C8 -179(3) . . . . ? N2 N1 C7 C8 2.3(6) . . . . ? C6 N1 C7 C8 -176.1(9) . . . . ? O1 C7 C8 C9 179.4(6) . . . . ? N1 C7 C8 C9 -2.4(6) . . . . ? O1 C7 C8 C16 -4.1(10) . . . . ? N1 C7 C8 C16 174.2(5) . . . . ? N1 N2 C9 C10' -159.7(14) . . . . ? N1 N2 C9 C8 -0.4(7) . . . . ? N1 N2 C9 C10 175.5(9) . . . . ? C7 C8 C9 C10' 154.9(17) . . . . ? C16 C8 C9 C10' -21(2) . . . . ? C7 C8 C9 N2 1.8(7) . . . . ? C16 C8 C9 N2 -174.5(6) . . . . ? C7 C8 C9 C10 -173.6(10) . . . . ? C16 C8 C9 C10 10.1(13) . . . . ? C10' C9 C10 C11 12(3) . . . . ? N2 C9 C10 C11 86.8(11) . . . . ? C8 C9 C10 C11 -98.0(13) . . . . ? C10' C9 C10 C15 -164(4) . . . . ? N2 C9 C10 C15 -89.2(12) . . . . ? C8 C9 C10 C15 86.0(14) . . . . ? C15 C10 C11 C12 -2(2) . . . . ? C9 C10 C11 C12 -178.2(15) . . . . ? C10 C11 C12 C13 4(3) . . . . ? C11 C12 C13 C14 -4(3) . . . . ? C12 C13 C14 C15 0.4(19) . . . . ? C13 C14 C15 C10 2.1(16) . . . . ? C11 C10 C15 C14 -1.4(16) . . . . ? C9 C10 C15 C14 174.7(10) . . . . ? N2 C9 C10' C15' -100(2) . . . . ? C8 C9 C10' C15' 106(2) . . . . ? C10 C9 C10' C15' 16(2) . . . . ? N2 C9 C10' C11' 88(2) . . . . ? C8 C9 C10' C11' -66(3) . . . . ? C10 C9 C10' C11' -156(5) . . . . ? C9 C10' C11' C12' 173(2) . . . . ? C15' C10' C11' C12' 0(3) . . . . ? C10' C11' C12' C13' 3(3) . . . . ? C11' C12' C13' C14' -6(4) . . . . ? C12' C13' C14' C15' 5(4) . . . . ? C13' C14' C15' C10' -1(4) . . . . ? C9 C10' C15' C14' -175(2) . . . . ? C11' C10' C15' C14' -2(4) . . . . ? N4 N3 C16 C8 -177.9(4) . . . . ? Zn N3 C16 C8 0.3(8) . . . . ? N4 N3 C16 C17 -0.7(7) . . . . ? Zn N3 C16 C17 177.6(4) . . . . ? C9 C8 C16 N3 177.4(6) . . . . ? C7 C8 C16 N3 1.9(8) . . . . ? C9 C8 C16 C17 0.2(9) . . . . ? C7 C8 C16 C17 -175.4(5) . . . . ? N3 C16 C17 C18 -78.4(6) . . . . ? C8 C16 C17 C18 98.7(6) . . . . ? Zn O2 C19 N4 5.0(6) . . . . ? Zn O2 C19 C20 -175.0(3) . . . . ? N3 N4 C19 O2 -1.2(7) . . . . ? N3 N4 C19 C20 178.8(4) . . . . ? O2 C19 C20 C21 166.5(5) . . . . ? N4 C19 C20 C21 -13.4(7) . . . . ? O2 C19 C20 C25 -12.6(7) . . . . ? N4 C19 C20 C25 167.4(5) . . . . ? C25 C20 C21 C22 4.4(10) . . . . ? C19 C20 C21 C22 -174.8(6) . . . . ? C20 C21 C22 C23 -3.5(11) . . . . ? C21 C22 C23 C24 0.8(11) . . . . ? C21 C22 C23 N5 -178.5(6) . . . . ? O3 N5 C23 C22 9.0(11) . . . . ? O4 N5 C23 C22 -174.1(7) . . . . ? O3 N5 C23 C24 -170.3(8) . . . . ? O4 N5 C23 C24 6.6(10) . . . . ? C22 C23 C24 C25 0.8(11) . . . . ? N5 C23 C24 C25 -179.9(6) . . . . ? C23 C24 C25 C20 0.2(11) . . . . ? C21 C20 C25 C24 -2.7(10) . . . . ? C19 C20 C25 C24 176.5(6) . . . . ? C35 N6 C26 C27 1.2(9) . . . . ? Zn N6 C26 C27 -178.6(4) . . . . ? N6 C26 C27 C28 -0.2(9) . . . . ? C26 C27 C28 C34 -0.4(9) . . . . ? C26 C27 C28 C29 179.8(5) . . . . ? C34 C28 C29 C33 -32.7(9) . . . . ? C27 C28 C29 C33 147.1(6) . . . . ? C34 C28 C29 C30 146.8(7) . . . . ? C27 C28 C29 C30 -33.4(9) . . . . ? C33 C29 C30 C31 -4.7(10) . . . . ? C28 C29 C30 C31 175.8(6) . . . . ? C32 N7 C31 C30 6.2(10) . . . . ? Zn N7 C31 C30 -168.8(6) 2_545 . . . ? C29 C30 C31 N7 -1.2(11) . . . . ? C31 N7 C32 C33 -5.4(9) . . . . ? Zn N7 C32 C33 169.4(5) 2_545 . . . ? N7 C32 C33 C29 -0.4(9) . . . . ? C30 C29 C33 C32 5.5(9) . . . . ? C28 C29 C33 C32 -175.0(5) . . . . ? C27 C28 C34 C35 0.1(10) . . . . ? C29 C28 C34 C35 179.9(6) . . . . ? C26 N6 C35 C34 -1.5(10) . . . . ? Zn N6 C35 C34 178.3(6) . . . . ? C28 C34 C35 N6 0.9(11) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.181 _refine_diff_density_min -1.025 _refine_diff_density_rms 0.090 data_2 _database_code_depnum_ccdc_archive 'CCDC 915721' #TrackingRef 'new cif of 915721.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H29 N7 O4 Zn, C H4 O' _chemical_formula_sum 'C37 H33 N7 O5 Zn' _chemical_formula_weight 721.07 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 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0345(2) _cell_length_b 17.8774(5) _cell_length_c 18.5558(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.1060(10) _cell_angle_gamma 90.00 _cell_volume 3328.12(13) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1496 _exptl_absorpt_coefficient_mu 0.794 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.7265 _exptl_absorpt_correction_T_max 0.7966 _exptl_absorpt_process_details Abscor _exptl_special_details ; Jacobson, R. (1998) Private communication ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-axis SPIDER' _diffrn_measurement_method '\w oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25332 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0570 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5837 _reflns_number_gt 3993 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_cell_refinement 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_data_reduction 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+2.9239P] 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 SHELXL _refine_ls_extinction_coef 0.0024(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5837 _refine_ls_number_parameters 457 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0841 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1436 _refine_ls_wR_factor_gt 0.1005 _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_restrained_S_all 1.171 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.40911(4) 0.46282(3) 0.40439(2) 0.02451(18) Uani 1 1 d . . . O1 O 0.5765(3) 0.44727(15) 0.34735(14) 0.0257(6) Uani 1 1 d . . . O2 O 0.2774(3) 0.47802(16) 0.48454(15) 0.0333(7) Uani 1 1 d . . . O3 O -0.0584(3) 0.3736(2) 0.81151(17) 0.0510(9) Uani 1 1 d . . . O4 O -0.1598(3) 0.4689(2) 0.76462(16) 0.0431(8) Uani 1 1 d . . . N1 N 0.7236(3) 0.36083(19) 0.29914(17) 0.0261(8) Uani 1 1 d . . . N2 N 0.7751(3) 0.29033(19) 0.31383(18) 0.0290(8) Uani 1 1 d . . . N3 N 0.4662(3) 0.3795(2) 0.47437(17) 0.0265(8) Uani 1 1 d . . . N4 N 0.3840(3) 0.3744(2) 0.53482(17) 0.0267(8) Uani 1 1 d . . . N5 N -0.0687(4) 0.4227(2) 0.76543(19) 0.0363(9) Uani 1 1 d . . . N6 N 0.3833(3) 0.56900(19) 0.36315(17) 0.0253(8) Uani 1 1 d . . . N7 N 0.2042(3) 0.89152(18) 0.16609(17) 0.0248(8) Uani 1 1 d . . . C1 C 0.6918(4) 0.4530(2) 0.2030(2) 0.0293(10) Uani 1 1 d . . . H1A H 0.6049 0.4636 0.2197 0.035 Uiso 1 1 calc R . . C2 C 0.7399(5) 0.4902(3) 0.1436(2) 0.0349(11) Uani 1 1 d . . . H2B H 0.6861 0.5267 0.1199 0.042 Uiso 1 1 calc R . . C3 C 0.8655(5) 0.4746(3) 0.1186(2) 0.0373(11) Uani 1 1 d . . . H3A H 0.8984 0.5003 0.0778 0.045 Uiso 1 1 calc R . . C4 C 0.9432(5) 0.4213(3) 0.1533(2) 0.0395(11) Uani 1 1 d . . . H4B H 1.0297 0.4105 0.1361 0.047 Uiso 1 1 calc R . . C5 C 0.8964(4) 0.3837(3) 0.2126(2) 0.0361(11) Uani 1 1 d . . . H5A H 0.9500 0.3467 0.2358 0.043 Uiso 1 1 calc R . . C6 C 0.7704(4) 0.4000(2) 0.2382(2) 0.0276(9) Uani 1 1 d . . . C7 C 0.6350(4) 0.3840(2) 0.3502(2) 0.0246(9) Uani 1 1 d . . . C8 C 0.6285(4) 0.3240(2) 0.4008(2) 0.0237(9) Uani 1 1 d . . . C9 C 0.7179(4) 0.2692(2) 0.3738(2) 0.0264(9) Uani 1 1 d . . . C10 C 0.7593(4) 0.1942(2) 0.4024(2) 0.0301(10) Uani 1 1 d . . . H10A H 0.7979 0.1649 0.3627 0.036 Uiso 1 1 calc R . . H10B H 0.6788 0.1673 0.4185 0.036 Uiso 1 1 calc R . . C11 C 0.8595(4) 0.1967(2) 0.4646(2) 0.0258(9) Uani 1 1 d . . . C12 C 0.9488(4) 0.2554(3) 0.4723(2) 0.0334(10) Uani 1 1 d . . . H12A H 0.9438 0.2967 0.4402 0.040 Uiso 1 1 calc R . . C13 C 1.0459(4) 0.2542(3) 0.5269(2) 0.0413(12) Uani 1 1 d . . . H13A H 1.1061 0.2950 0.5320 0.050 Uiso 1 1 calc R . . C14 C 1.0555(4) 0.1943(3) 0.5736(2) 0.0405(12) Uani 1 1 d . . . H14A H 1.1229 0.1934 0.6103 0.049 Uiso 1 1 calc R . . C15 C 0.9668(4) 0.1359(3) 0.5667(2) 0.0349(11) Uani 1 1 d . . . H15A H 0.9725 0.0947 0.5989 0.042 Uiso 1 1 calc R . . C16 C 0.8693(4) 0.1373(2) 0.5130(2) 0.0307(10) Uani 1 1 d . . . H16A H 0.8080 0.0969 0.5090 0.037 Uiso 1 1 calc R . . C17 C 0.5453(4) 0.3227(2) 0.4636(2) 0.0250(9) Uani 1 1 d . . . C18 C 0.5414(4) 0.2557(2) 0.5120(2) 0.0289(10) Uani 1 1 d . . . H18A H 0.5229 0.2719 0.5618 0.035 Uiso 1 1 calc R . . H18B H 0.6293 0.2306 0.5123 0.035 Uiso 1 1 calc R . . C19 C 0.4339(4) 0.2007(3) 0.4865(2) 0.0368(11) Uani 1 1 d . . . H19A H 0.4325 0.1576 0.5191 0.055 Uiso 1 1 calc R . . H19B H 0.4534 0.1837 0.4376 0.055 Uiso 1 1 calc R . . H19C H 0.3468 0.2255 0.4864 0.055 Uiso 1 1 calc R . . C20 C 0.2959(4) 0.4282(2) 0.5342(2) 0.0278(9) Uani 1 1 d . . . C21 C 0.2040(4) 0.4285(2) 0.5966(2) 0.0247(9) Uani 1 1 d . . . C22 C 0.2136(4) 0.3730(2) 0.6497(2) 0.0282(10) Uani 1 1 d . . . H22A H 0.2815 0.3361 0.6471 0.034 Uiso 1 1 calc R . . C23 C 0.1254(4) 0.3715(2) 0.7058(2) 0.0294(10) Uani 1 1 d . . . H23A H 0.1314 0.3340 0.7419 0.035 Uiso 1 1 calc R . . C24 C 0.0283(4) 0.4258(2) 0.7081(2) 0.0275(9) Uani 1 1 d . . . C25 C 0.0170(4) 0.4816(2) 0.6573(2) 0.0324(10) Uani 1 1 d . . . H25A H -0.0502 0.5188 0.6608 0.039 Uiso 1 1 calc R . . C26 C 0.1055(4) 0.4826(2) 0.6010(2) 0.0304(10) Uani 1 1 d . . . H26A H 0.0987 0.5205 0.5653 0.036 Uiso 1 1 calc R . . C27 C 0.2801(4) 0.6114(2) 0.3821(2) 0.0273(9) Uani 1 1 d . . . H27A H 0.2265 0.5953 0.4208 0.033 Uiso 1 1 calc R . . C28 C 0.2484(4) 0.6773(2) 0.3480(2) 0.0273(9) Uani 1 1 d . . . H28A H 0.1741 0.7058 0.3631 0.033 Uiso 1 1 calc R . . C29 C 0.3256(4) 0.7022(2) 0.2912(2) 0.0248(9) Uani 1 1 d . . . C30 C 0.4366(4) 0.6601(2) 0.2743(2) 0.0285(9) Uani 1 1 d . . . H30A H 0.4947 0.6764 0.2377 0.034 Uiso 1 1 calc R . . C31 C 0.4623(4) 0.5945(2) 0.3106(2) 0.0262(9) Uani 1 1 d . . . H31A H 0.5386 0.5661 0.2983 0.031 Uiso 1 1 calc R . . C32 C 0.2886(4) 0.7695(2) 0.2492(2) 0.0233(9) Uani 1 1 d . . . C33 C 0.2224(4) 0.8293(2) 0.2792(2) 0.0266(9) Uani 1 1 d . . . H33A H 0.2048 0.8295 0.3293 0.032 Uiso 1 1 calc R . . C34 C 0.1820(4) 0.8883(2) 0.2370(2) 0.0281(9) Uani 1 1 d . . . H34A H 0.1365 0.9287 0.2590 0.034 Uiso 1 1 calc R . . C35 C 0.2725(4) 0.8352(2) 0.1368(2) 0.0289(10) Uani 1 1 d . . . H35A H 0.2921 0.8374 0.0870 0.035 Uiso 1 1 calc R . . C36 C 0.3151(4) 0.7743(2) 0.1760(2) 0.0290(10) Uani 1 1 d . . . H36A H 0.3629 0.7354 0.1532 0.035 Uiso 1 1 calc R . . C37 C -0.3354(6) 0.4377(3) 0.9280(3) 0.0588(15) Uani 0.790(7) 1 d P A 1 H37A H -0.4106 0.4367 0.9609 0.088 Uiso 0.790(7) 1 calc PR A 1 H37B H -0.2651 0.4701 0.9480 0.088 Uiso 0.790(7) 1 calc PR A 1 H37C H -0.3004 0.3869 0.9222 0.088 Uiso 0.790(7) 1 calc PR A 1 O5 O -0.3771(6) 0.4647(4) 0.8625(3) 0.090(2) Uani 0.790(7) 1 d P A 1 H5D H -0.3117 0.4656 0.8341 0.108 Uiso 0.790(7) 1 d PR A 1 C37' C -0.3354(6) 0.4377(3) 0.9280(3) 0.0588(15) Uani 0.210(7) 1 d P A 2 H37D H -0.3718 0.4528 0.9745 0.088 Uiso 0.210(7) 1 d PR A 2 H37E H -0.4076 0.4193 0.8985 0.088 Uiso 0.210(7) 1 d PR A 2 H37F H -0.2732 0.3974 0.9375 0.088 Uiso 0.210(7) 1 d PR A 2 O5' O -0.273(2) 0.4992(16) 0.8956(11) 0.090(2) Uani 0.210(7) 1 d P A 2 H5'C H -0.2408 0.4864 0.8554 0.108 Uiso 0.210(7) 1 d PR A 2 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 0.0273(3) 0.0218(3) 0.0244(3) 0.0007(2) 0.00053(19) -0.0013(2) O1 0.0280(14) 0.0192(16) 0.0299(15) 0.0022(12) 0.0030(12) 0.0010(12) O2 0.0385(16) 0.0261(18) 0.0355(17) 0.0059(13) 0.0040(14) 0.0042(13) O3 0.056(2) 0.062(3) 0.0357(19) 0.0155(18) 0.0157(16) 0.0086(18) O4 0.0395(18) 0.054(2) 0.0364(18) 0.0009(16) 0.0080(15) 0.0064(17) N1 0.0290(17) 0.025(2) 0.0242(18) 0.0024(15) 0.0046(15) 0.0058(15) N2 0.0345(19) 0.0218(19) 0.0309(19) 0.0020(16) 0.0005(16) 0.0075(15) N3 0.0259(17) 0.031(2) 0.0227(18) -0.0018(15) -0.0016(14) -0.0057(15) N4 0.0246(17) 0.033(2) 0.0225(18) 0.0013(15) 0.0021(14) -0.0008(15) N5 0.035(2) 0.046(3) 0.029(2) 0.0000(19) 0.0044(17) -0.0012(19) N6 0.0249(17) 0.0248(19) 0.0262(18) -0.0046(15) -0.0031(15) 0.0004(15) N7 0.0266(17) 0.0219(19) 0.0259(18) 0.0000(15) -0.0001(15) 0.0042(14) C1 0.030(2) 0.027(2) 0.031(2) -0.0019(19) 0.0000(18) 0.0014(18) C2 0.047(3) 0.035(3) 0.023(2) 0.0048(19) 0.006(2) -0.002(2) C3 0.050(3) 0.036(3) 0.027(2) 0.005(2) 0.009(2) -0.009(2) C4 0.040(2) 0.049(3) 0.031(2) 0.001(2) 0.010(2) 0.001(2) C5 0.033(2) 0.043(3) 0.032(2) 0.001(2) 0.001(2) 0.007(2) C6 0.033(2) 0.027(2) 0.023(2) 0.0005(18) 0.0010(18) -0.0039(18) C7 0.0238(19) 0.024(2) 0.026(2) -0.0005(18) -0.0052(17) -0.0038(17) C8 0.0244(19) 0.023(2) 0.024(2) 0.0006(17) -0.0012(17) 0.0018(17) C9 0.030(2) 0.026(2) 0.023(2) -0.0025(18) -0.0020(18) 0.0010(18) C10 0.036(2) 0.026(2) 0.029(2) 0.0006(19) -0.0013(19) 0.0010(19) C11 0.026(2) 0.029(2) 0.022(2) -0.0023(18) 0.0027(17) 0.0057(18) C12 0.038(2) 0.035(3) 0.027(2) 0.003(2) 0.0015(19) 0.000(2) C13 0.039(3) 0.050(3) 0.035(3) -0.003(2) -0.001(2) -0.009(2) C14 0.033(2) 0.060(3) 0.028(2) 0.001(2) -0.0036(19) 0.008(2) C15 0.036(2) 0.047(3) 0.022(2) 0.007(2) 0.0030(19) 0.012(2) C16 0.033(2) 0.028(2) 0.032(2) -0.0012(19) 0.0048(19) 0.0062(19) C17 0.024(2) 0.024(2) 0.027(2) 0.0011(18) -0.0066(17) -0.0003(17) C18 0.034(2) 0.029(2) 0.024(2) 0.0057(18) -0.0027(18) -0.0001(19) C19 0.043(3) 0.033(3) 0.034(2) 0.010(2) -0.003(2) -0.009(2) C20 0.029(2) 0.023(2) 0.031(2) 0.0012(19) -0.0044(18) -0.0046(18) C21 0.026(2) 0.027(2) 0.021(2) -0.0025(17) 0.0000(17) -0.0059(18) C22 0.027(2) 0.030(2) 0.028(2) -0.0013(19) -0.0014(18) -0.0017(18) C23 0.034(2) 0.033(3) 0.020(2) 0.0014(18) 0.0012(18) -0.005(2) C24 0.025(2) 0.035(3) 0.023(2) -0.0017(19) 0.0037(17) -0.0070(18) C25 0.034(2) 0.033(3) 0.031(2) -0.0015(19) 0.0013(19) 0.0031(19) C26 0.033(2) 0.031(3) 0.027(2) 0.0023(19) 0.0000(19) -0.0025(19) C27 0.026(2) 0.032(2) 0.024(2) 0.0004(18) 0.0051(17) -0.0045(18) C28 0.027(2) 0.024(2) 0.031(2) 0.0010(19) 0.0006(18) 0.0016(17) C29 0.026(2) 0.026(2) 0.023(2) 0.0014(18) -0.0001(17) -0.0004(17) C30 0.027(2) 0.028(2) 0.031(2) 0.0083(19) 0.0020(18) 0.0014(18) C31 0.0216(19) 0.026(2) 0.031(2) 0.0026(19) 0.0002(18) 0.0017(17) C32 0.0235(19) 0.022(2) 0.025(2) -0.0009(17) 0.0001(17) -0.0016(16) C33 0.031(2) 0.028(2) 0.021(2) -0.0022(18) 0.0041(17) -0.0006(18) C34 0.034(2) 0.023(2) 0.027(2) -0.0009(18) 0.0003(18) 0.0058(18) C35 0.036(2) 0.029(2) 0.021(2) -0.0038(18) 0.0063(18) 0.0034(19) C36 0.034(2) 0.027(2) 0.026(2) 0.0000(18) 0.0042(18) 0.0094(18) C37 0.082(4) 0.047(3) 0.049(3) 0.006(3) 0.026(3) 0.006(3) O5 0.079(4) 0.146(6) 0.046(3) 0.022(3) 0.022(3) 0.059(4) C37' 0.082(4) 0.047(3) 0.049(3) 0.006(3) 0.026(3) 0.006(3) O5' 0.079(4) 0.146(6) 0.046(3) 0.022(3) 0.022(3) 0.059(4) _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 O1 2.022(3) . ? Zn1 O2 2.027(3) . ? Zn1 N3 2.051(3) . ? Zn1 N6 2.061(3) . ? Zn1 N7 2.138(3) 2_545 ? O1 C7 1.275(5) . ? O2 C20 1.292(5) . ? O3 N5 1.229(5) . ? O4 N5 1.232(5) . ? N1 C7 1.376(5) . ? N1 N2 1.387(5) . ? N1 C6 1.418(5) . ? N2 C9 1.317(5) . ? N3 C17 1.306(5) . ? N3 N4 1.408(4) . ? N4 C20 1.306(5) . ? N5 C24 1.457(5) . ? N6 C27 1.336(5) . ? N6 C31 1.348(5) . ? N7 C35 1.340(5) . ? N7 C34 1.340(5) . ? N7 Zn1 2.138(3) 2 ? C1 C2 1.383(6) . ? C1 C6 1.387(6) . ? C1 H1A 0.9500 . ? C2 C3 1.380(6) . ? C2 H2B 0.9500 . ? C3 C4 1.382(6) . ? C3 H3A 0.9500 . ? C4 C5 1.380(6) . ? C4 H4B 0.9500 . ? C5 C6 1.391(6) . ? C5 H5A 0.9500 . ? C7 C8 1.429(5) . ? C8 C9 1.425(6) . ? C8 C17 1.448(6) . ? C9 C10 1.499(6) . ? C10 C11 1.516(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.385(6) . ? C11 C16 1.394(6) . ? C12 C13 1.391(6) . ? C12 H12A 0.9500 . ? C13 C14 1.380(7) . ? C13 H13A 0.9500 . ? C14 C15 1.376(7) . ? C14 H14A 0.9500 . ? C15 C16 1.383(5) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 C18 1.497(6) . ? C18 C19 1.528(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.494(6) . ? C21 C26 1.387(6) . ? C21 C22 1.400(6) . ? C22 C23 1.380(6) . ? C22 H22A 0.9500 . ? C23 C24 1.376(6) . ? C23 H23A 0.9500 . ? C24 C25 1.376(6) . ? C25 C26 1.383(6) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.371(6) . ? C27 H27A 0.9500 . ? C28 C29 1.393(6) . ? C28 H28A 0.9500 . ? C29 C30 1.386(6) . ? C29 C32 1.477(5) . ? C30 C31 1.374(6) . ? C30 H30A 0.9500 . ? C31 H31A 0.9500 . ? C32 C33 1.381(6) . ? C32 C36 1.391(5) . ? C33 C34 1.371(6) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C36 1.372(6) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C37 O5 1.368(7) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C37 H37D 0.9807 . ? C37 H37E 0.9594 . ? C37 H37F 0.9664 . ? O5 H5D 0.8500 . ? O5' H5'C 0.8501 . ? 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 O1 Zn1 O2 164.30(11) . . ? O1 Zn1 N3 90.40(12) . . ? O2 Zn1 N3 79.10(12) . . ? O1 Zn1 N6 91.84(12) . . ? O2 Zn1 N6 94.00(12) . . ? N3 Zn1 N6 159.37(13) . . ? O1 Zn1 N7 92.02(12) . 2_545 ? O2 Zn1 N7 100.49(12) . 2_545 ? N3 Zn1 N7 95.32(13) . 2_545 ? N6 Zn1 N7 105.09(12) . 2_545 ? C7 O1 Zn1 119.1(2) . . ? C20 O2 Zn1 110.1(3) . . ? C7 N1 N2 112.4(3) . . ? C7 N1 C6 128.9(4) . . ? N2 N1 C6 118.6(3) . . ? C9 N2 N1 105.1(3) . . ? C17 N3 N4 116.0(3) . . ? C17 N3 Zn1 129.1(3) . . ? N4 N3 Zn1 113.0(2) . . ? C20 N4 N3 110.6(3) . . ? O3 N5 O4 122.7(4) . . ? O3 N5 C24 119.2(4) . . ? O4 N5 C24 118.1(4) . . ? C27 N6 C31 117.9(4) . . ? C27 N6 Zn1 121.2(3) . . ? C31 N6 Zn1 120.6(3) . . ? C35 N7 C34 117.5(3) . . ? C35 N7 Zn1 118.1(3) . 2 ? C34 N7 Zn1 122.0(3) . 2 ? C2 C1 C6 120.0(4) . . ? C2 C1 H1A 120.0 . . ? C6 C1 H1A 120.0 . . ? C3 C2 C1 120.4(4) . . ? C3 C2 H2B 119.8 . . ? C1 C2 H2B 119.8 . . ? C2 C3 C4 119.6(4) . . ? C2 C3 H3A 120.2 . . ? C4 C3 H3A 120.2 . . ? C5 C4 C3 120.7(4) . . ? C5 C4 H4B 119.7 . . ? C3 C4 H4B 119.7 . . ? C4 C5 C6 119.7(4) . . ? C4 C5 H5A 120.1 . . ? C6 C5 H5A 120.1 . . ? C1 C6 C5 119.7(4) . . ? C1 C6 N1 121.2(4) . . ? C5 C6 N1 119.1(4) . . ? O1 C7 N1 122.8(4) . . ? O1 C7 C8 131.9(4) . . ? N1 C7 C8 105.3(3) . . ? C9 C8 C7 104.4(3) . . ? C9 C8 C17 130.5(4) . . ? C7 C8 C17 125.1(4) . . ? N2 C9 C8 112.8(4) . . ? N2 C9 C10 115.7(4) . . ? C8 C9 C10 131.5(4) . . ? C9 C10 C11 114.7(3) . . ? C9 C10 H10A 108.6 . . ? C11 C10 H10A 108.6 . . ? C9 C10 H10B 108.6 . . ? C11 C10 H10B 108.6 . . ? H10A C10 H10B 107.6 . . ? C12 C11 C16 118.3(4) . . ? C12 C11 C10 121.3(4) . . ? C16 C11 C10 120.3(4) . . ? C11 C12 C13 120.4(4) . . ? C11 C12 H12A 119.8 . . ? C13 C12 H12A 119.8 . . ? C14 C13 C12 120.6(4) . . ? C14 C13 H13A 119.7 . . ? C12 C13 H13A 119.7 . . ? C15 C14 C13 119.5(4) . . ? C15 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? C14 C15 C16 120.1(4) . . ? C14 C15 H15A 120.0 . . ? C16 C15 H15A 120.0 . . ? C15 C16 C11 121.2(4) . . ? C15 C16 H16A 119.4 . . ? C11 C16 H16A 119.4 . . ? N3 C17 C8 118.2(4) . . ? N3 C17 C18 120.5(4) . . ? C8 C17 C18 121.1(4) . . ? C17 C18 C19 110.9(3) . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C19 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O2 C20 N4 127.0(4) . . ? O2 C20 C21 117.9(4) . . ? N4 C20 C21 115.0(4) . . ? C26 C21 C22 119.4(4) . . ? C26 C21 C20 120.0(4) . . ? C22 C21 C20 120.6(4) . . ? C23 C22 C21 120.6(4) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C24 C23 C22 118.3(4) . . ? C24 C23 H23A 120.8 . . ? C22 C23 H23A 120.8 . . ? C23 C24 C25 122.6(4) . . ? C23 C24 N5 118.6(4) . . ? C25 C24 N5 118.7(4) . . ? C24 C25 C26 118.7(4) . . ? C24 C25 H25A 120.7 . . ? C26 C25 H25A 120.7 . . ? C25 C26 C21 120.4(4) . . ? C25 C26 H26A 119.8 . . ? C21 C26 H26A 119.8 . . ? N6 C27 C28 122.7(4) . . ? N6 C27 H27A 118.7 . . ? C28 C27 H27A 118.7 . . ? C27 C28 C29 119.8(4) . . ? C27 C28 H28A 120.1 . . ? C29 C28 H28A 120.1 . . ? C30 C29 C28 117.3(4) . . ? C30 C29 C32 121.2(4) . . ? C28 C29 C32 121.5(4) . . ? C31 C30 C29 119.8(4) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? N6 C31 C30 122.4(4) . . ? N6 C31 H31A 118.8 . . ? C30 C31 H31A 118.8 . . ? C33 C32 C36 116.6(4) . . ? C33 C32 C29 122.3(4) . . ? C36 C32 C29 121.0(4) . . ? C34 C33 C32 120.3(4) . . ? C34 C33 H33A 119.9 . . ? C32 C33 H33A 119.9 . . ? N7 C34 C33 122.7(4) . . ? N7 C34 H34A 118.6 . . ? C33 C34 H34A 118.6 . . ? N7 C35 C36 122.5(4) . . ? N7 C35 H35A 118.8 . . ? C36 C35 H35A 118.8 . . ? C35 C36 C32 120.2(4) . . ? C35 C36 H36A 119.9 . . ? C32 C36 H36A 119.9 . . ? O5 C37 H37A 109.5 . . ? O5 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O5 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O5 C37 H37D 124.9 . . ? H37A C37 H37D 32.1 . . ? H37B C37 H37D 77.5 . . ? H37C C37 H37D 119.5 . . ? O5 C37 H37E 53.0 . . ? H37A C37 H37E 76.5 . . ? H37B C37 H37E 161.8 . . ? H37C C37 H37E 83.5 . . ? H37D C37 H37E 107.8 . . ? O5 C37 H37F 127.6 . . ? H37A C37 H37F 112.1 . . ? H37B C37 H37F 85.1 . . ? H37C C37 H37F 25.7 . . ? H37D C37 H37F 107.3 . . ? H37E C37 H37F 109.0 . . ? C37 O5 H5D 109.3 . . ? C37 O5 H37E 44.1 . . ? H5D O5 H37E 128.1 . . ? C37 O5 H5'C 84.2 . . ? H5D O5 H5'C 35.6 . . ? H37E O5 H5'C 122.2 . . ? H5D O5' H5'C 40.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Zn1 O1 C7 71.8(5) . . . . ? N3 Zn1 O1 C7 24.2(3) . . . . ? N6 Zn1 O1 C7 -176.4(3) . . . . ? N7 Zn1 O1 C7 -71.2(3) 2_545 . . . ? O1 Zn1 O2 C20 -50.4(5) . . . . ? N3 Zn1 O2 C20 -1.6(3) . . . . ? N6 Zn1 O2 C20 -162.0(3) . . . . ? N7 Zn1 O2 C20 91.9(3) 2_545 . . . ? C7 N1 N2 C9 0.4(4) . . . . ? C6 N1 N2 C9 177.8(3) . . . . ? O1 Zn1 N3 C17 -24.7(3) . . . . ? O2 Zn1 N3 C17 167.0(3) . . . . ? N6 Zn1 N3 C17 -121.0(4) . . . . ? N7 Zn1 N3 C17 67.4(3) 2_545 . . . ? O1 Zn1 N3 N4 171.7(2) . . . . ? O2 Zn1 N3 N4 3.4(2) . . . . ? N6 Zn1 N3 N4 75.4(4) . . . . ? N7 Zn1 N3 N4 -96.3(2) 2_545 . . . ? C17 N3 N4 C20 -170.5(3) . . . . ? Zn1 N3 N4 C20 -4.6(4) . . . . ? O1 Zn1 N6 C27 179.8(3) . . . . ? O2 Zn1 N6 C27 -14.8(3) . . . . ? N3 Zn1 N6 C27 -84.2(5) . . . . ? N7 Zn1 N6 C27 87.2(3) 2_545 . . . ? O1 Zn1 N6 C31 6.7(3) . . . . ? O2 Zn1 N6 C31 172.1(3) . . . . ? N3 Zn1 N6 C31 102.7(4) . . . . ? N7 Zn1 N6 C31 -85.9(3) 2_545 . . . ? C6 C1 C2 C3 0.5(7) . . . . ? C1 C2 C3 C4 0.1(7) . . . . ? C2 C3 C4 C5 0.0(7) . . . . ? C3 C4 C5 C6 -0.7(7) . . . . ? C2 C1 C6 C5 -1.3(6) . . . . ? C2 C1 C6 N1 -179.8(4) . . . . ? C4 C5 C6 C1 1.3(7) . . . . ? C4 C5 C6 N1 179.9(4) . . . . ? C7 N1 C6 C1 -29.9(6) . . . . ? N2 N1 C6 C1 153.2(4) . . . . ? C7 N1 C6 C5 151.5(4) . . . . ? N2 N1 C6 C5 -25.3(5) . . . . ? Zn1 O1 C7 N1 160.7(3) . . . . ? Zn1 O1 C7 C8 -19.2(5) . . . . ? N2 N1 C7 O1 179.6(3) . . . . ? C6 N1 C7 O1 2.6(6) . . . . ? N2 N1 C7 C8 -0.4(4) . . . . ? C6 N1 C7 C8 -177.5(4) . . . . ? O1 C7 C8 C9 -179.8(4) . . . . ? N1 C7 C8 C9 0.3(4) . . . . ? O1 C7 C8 C17 1.2(6) . . . . ? N1 C7 C8 C17 -178.8(3) . . . . ? N1 N2 C9 C8 -0.2(4) . . . . ? N1 N2 C9 C10 -178.9(3) . . . . ? C7 C8 C9 N2 0.0(4) . . . . ? C17 C8 C9 N2 178.9(4) . . . . ? C7 C8 C9 C10 178.4(4) . . . . ? C17 C8 C9 C10 -2.6(7) . . . . ? N2 C9 C10 C11 101.2(4) . . . . ? C8 C9 C10 C11 -77.1(5) . . . . ? C9 C10 C11 C12 -28.2(6) . . . . ? C9 C10 C11 C16 155.9(4) . . . . ? C16 C11 C12 C13 0.4(6) . . . . ? C10 C11 C12 C13 -175.6(4) . . . . ? C11 C12 C13 C14 0.6(7) . . . . ? C12 C13 C14 C15 -1.0(7) . . . . ? C13 C14 C15 C16 0.4(7) . . . . ? C14 C15 C16 C11 0.6(6) . . . . ? C12 C11 C16 C15 -1.0(6) . . . . ? C10 C11 C16 C15 175.0(4) . . . . ? N4 N3 C17 C8 177.9(3) . . . . ? Zn1 N3 C17 C8 14.7(5) . . . . ? N4 N3 C17 C18 2.7(5) . . . . ? Zn1 N3 C17 C18 -160.5(3) . . . . ? C9 C8 C17 N3 -176.5(4) . . . . ? C7 C8 C17 N3 2.3(6) . . . . ? C9 C8 C17 C18 -1.3(6) . . . . ? C7 C8 C17 C18 177.5(3) . . . . ? N3 C17 C18 C19 85.7(5) . . . . ? C8 C17 C18 C19 -89.4(4) . . . . ? Zn1 O2 C20 N4 -0.8(5) . . . . ? Zn1 O2 C20 C21 -177.5(3) . . . . ? N3 N4 C20 O2 3.7(5) . . . . ? N3 N4 C20 C21 -179.5(3) . . . . ? O2 C20 C21 C26 -2.1(5) . . . . ? N4 C20 C21 C26 -179.2(4) . . . . ? O2 C20 C21 C22 175.9(3) . . . . ? N4 C20 C21 C22 -1.3(5) . . . . ? C26 C21 C22 C23 0.6(6) . . . . ? C20 C21 C22 C23 -177.4(4) . . . . ? C21 C22 C23 C24 -0.1(6) . . . . ? C22 C23 C24 C25 -0.7(6) . . . . ? C22 C23 C24 N5 177.4(3) . . . . ? O3 N5 C24 C23 2.7(6) . . . . ? O4 N5 C24 C23 -175.8(4) . . . . ? O3 N5 C24 C25 -179.2(4) . . . . ? O4 N5 C24 C25 2.4(6) . . . . ? C23 C24 C25 C26 1.0(6) . . . . ? N5 C24 C25 C26 -177.1(4) . . . . ? C24 C25 C26 C21 -0.5(6) . . . . ? C22 C21 C26 C25 -0.3(6) . . . . ? C20 C21 C26 C25 177.7(4) . . . . ? C31 N6 C27 C28 3.3(6) . . . . ? Zn1 N6 C27 C28 -170.0(3) . . . . ? N6 C27 C28 C29 -0.1(6) . . . . ? C27 C28 C29 C30 -3.3(6) . . . . ? C27 C28 C29 C32 174.9(4) . . . . ? C28 C29 C30 C31 3.4(6) . . . . ? C32 C29 C30 C31 -174.7(4) . . . . ? C27 N6 C31 C30 -3.1(6) . . . . ? Zn1 N6 C31 C30 170.2(3) . . . . ? C29 C30 C31 N6 -0.2(6) . . . . ? C30 C29 C32 C33 -150.7(4) . . . . ? C28 C29 C32 C33 31.3(6) . . . . ? C30 C29 C32 C36 31.7(6) . . . . ? C28 C29 C32 C36 -146.4(4) . . . . ? C36 C32 C33 C34 2.2(6) . . . . ? C29 C32 C33 C34 -175.6(4) . . . . ? C35 N7 C34 C33 -2.1(6) . . . . ? Zn1 N7 C34 C33 159.9(3) 2 . . . ? C32 C33 C34 N7 -0.2(6) . . . . ? C34 N7 C35 C36 2.4(6) . . . . ? Zn1 N7 C35 C36 -160.4(3) 2 . . . ? N7 C35 C36 C32 -0.3(6) . . . . ? C33 C32 C36 C35 -2.0(6) . . . . ? C29 C32 C36 C35 175.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.766 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.126 data_3 _database_code_depnum_ccdc_archive 'CCDC 915722' #TrackingRef 'new cif of 915722.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C77 H61 N16 O6 Zn3, 3(C H4 O)' _chemical_formula_sum 'C80 H73 N16 O9 Zn3' _chemical_formula_weight 1598.65 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.1947(6) _cell_length_b 12.6975(3) _cell_length_c 28.1501(6) _cell_angle_alpha 90.00 _cell_angle_beta 112.1040(10) _cell_angle_gamma 90.00 _cell_volume 7350.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3308 _exptl_absorpt_coefficient_mu 1.042 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7054 _exptl_absorpt_correction_T_max 0.7520 _exptl_absorpt_process_details Abscor _exptl_special_details ; Jacobson, R. (1998) Private communication ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-axis SPIDER' _diffrn_measurement_method '\w oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55521 _diffrn_reflns_av_R_equivalents 0.0864 _diffrn_reflns_av_sigmaI/netI 0.0679 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12819 _reflns_number_gt 8141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_cell_refinement 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_data_reduction 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL V5.1 (Sheldrick, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^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 SHELXL _refine_ls_extinction_coef 0.0024(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12819 _refine_ls_number_parameters 974 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1035 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1787 _refine_ls_wR_factor_gt 0.1408 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.82707(3) 0.38515(5) 0.59148(2) 0.03418(19) Uani 1 1 d . . . Zn2 Zn 0.83938(3) 0.13983(4) 0.60910(2) 0.03187(18) Uani 1 1 d . . . Zn3 Zn 1.05125(3) 0.57654(4) 0.868507(19) 0.02690(18) Uani 1 1 d . . . C1 C 0.9439(3) 0.6664(5) 0.6960(2) 0.0490(15) Uani 1 1 d . . . H1 H 0.9456 0.5919 0.6933 0.059 Uiso 1 1 calc R . . C2 C 1.0006(3) 0.7254(5) 0.7078(2) 0.0588(17) Uani 1 1 d . . . H2 H 1.0409 0.6917 0.7132 0.071 Uiso 1 1 calc R . . C3 C 0.9974(4) 0.8342(5) 0.7114(2) 0.0634(19) Uani 1 1 d . . . H3 H 1.0357 0.8752 0.7190 0.076 Uiso 1 1 calc R . . C4 C 0.9399(4) 0.8825(5) 0.7040(2) 0.0630(19) Uani 1 1 d . . . H4 H 0.9385 0.9569 0.7066 0.076 Uiso 1 1 calc R . . C5 C 0.8831(3) 0.8240(4) 0.6928(2) 0.0548(16) Uani 1 1 d . . . H5 H 0.8432 0.8580 0.6881 0.066 Uiso 1 1 calc R . . C6 C 0.8859(3) 0.7143(4) 0.68840(18) 0.0420(14) Uani 1 1 d . . . C7 C 0.8107(3) 0.5651(4) 0.64559(18) 0.0383(13) Uani 1 1 d . . . C8 C 0.7448(2) 0.5463(4) 0.63590(18) 0.0333(11) Uani 1 1 d . . . C9 C 0.7263(3) 0.6299(4) 0.66097(19) 0.0392(13) Uani 1 1 d . . . C10 C 0.6638(3) 0.6578(4) 0.6651(2) 0.0460(14) Uani 1 1 d . . . C11 C 0.6287(4) 0.7409(6) 0.6358(3) 0.075(2) Uani 1 1 d . . . H11 H 0.6451 0.7757 0.6133 0.090 Uiso 1 1 calc R . . C12 C 0.5721(4) 0.7744(8) 0.6381(3) 0.100(3) Uani 1 1 d . . . H12 H 0.5498 0.8333 0.6184 0.121 Uiso 1 1 calc R . . C13 C 0.5476(4) 0.7227(7) 0.6688(3) 0.083(2) Uani 1 1 d . . . H13 H 0.5064 0.7433 0.6687 0.099 Uiso 1 1 calc R . . C14 C 0.5802(4) 0.6416(6) 0.7001(3) 0.079(2) Uani 1 1 d . . . H14 H 0.5633 0.6088 0.7228 0.095 Uiso 1 1 calc R . . C15 C 0.6402(4) 0.6081(5) 0.6977(3) 0.0654(18) Uani 1 1 d . . . H15 H 0.6638 0.5516 0.7186 0.078 Uiso 1 1 calc R . . C16 C 0.7052(2) 0.4649(4) 0.60240(17) 0.0313(11) Uani 1 1 d . . . C17 C 0.6347(2) 0.4577(4) 0.59035(17) 0.0346(12) Uani 1 1 d . . . H17A H 0.6242 0.4907 0.6182 0.042 Uiso 1 1 calc R . . H17B H 0.6214 0.3828 0.5878 0.042 Uiso 1 1 calc R . . C18 C 0.5972(3) 0.5135(5) 0.5396(2) 0.0492(14) Uani 1 1 d . . . H18A H 0.5504 0.5084 0.5320 0.074 Uiso 1 1 calc R . . H18B H 0.6071 0.4802 0.5121 0.074 Uiso 1 1 calc R . . H18C H 0.6099 0.5879 0.5424 0.074 Uiso 1 1 calc R . . C19 C 0.7240(2) 0.2532(4) 0.53320(17) 0.0306(11) Uani 1 1 d . . . C20 C 0.6840(2) 0.1728(4) 0.49641(16) 0.0285(11) Uani 1 1 d . . . C21 C 0.6166(2) 0.1736(4) 0.47885(18) 0.0368(12) Uani 1 1 d . . . H21 H 0.5947 0.2264 0.4901 0.044 Uiso 1 1 calc R . . C22 C 0.5819(2) 0.0973(4) 0.44497(18) 0.0359(12) Uani 1 1 d . . . H22 H 0.5359 0.0977 0.4341 0.043 Uiso 1 1 calc R . . C23 C 0.6746(2) 0.0206(4) 0.44438(17) 0.0323(11) Uani 1 1 d . . . H23 H 0.6954 -0.0329 0.4325 0.039 Uiso 1 1 calc R . . C24 C 0.7123(2) 0.0921(4) 0.47902(17) 0.0324(11) Uani 1 1 d . . . H24 H 0.7583 0.0865 0.4913 0.039 Uiso 1 1 calc R . . C25 C 0.7809(3) -0.2145(4) 0.55076(18) 0.0389(13) Uani 1 1 d . . . H25 H 0.7899 -0.1826 0.5832 0.047 Uiso 1 1 calc R . . C26 C 0.7262(3) -0.2766(5) 0.5290(2) 0.0546(16) Uani 1 1 d . . . H26 H 0.6978 -0.2875 0.5468 0.066 Uiso 1 1 calc R . . C27 C 0.7126(3) -0.3224(5) 0.4819(2) 0.0575(17) Uani 1 1 d . . . H27 H 0.6747 -0.3643 0.4668 0.069 Uiso 1 1 calc R . . C28 C 0.7547(3) -0.3072(5) 0.4567(2) 0.0547(16) Uani 1 1 d . . . H28 H 0.7460 -0.3395 0.4243 0.066 Uiso 1 1 calc R . . C29 C 0.8091(3) -0.2456(4) 0.4782(2) 0.0471(14) Uani 1 1 d . . . H29 H 0.8377 -0.2349 0.4607 0.056 Uiso 1 1 calc R . . C30 C 0.8219(2) -0.1993(4) 0.52540(17) 0.0342(12) Uani 1 1 d . . . C31 C 0.8837(2) -0.0419(4) 0.57188(17) 0.0322(11) Uani 1 1 d . . . C32 C 0.9499(2) -0.0138(4) 0.58871(17) 0.0331(11) Uani 1 1 d . . . C33 C 0.9800(2) -0.0981(4) 0.57154(17) 0.0319(11) Uani 1 1 d . . . C34 C 1.0479(3) -0.1166(4) 0.57616(19) 0.0383(13) Uani 1 1 d . . . C35 C 1.0806(3) -0.2061(4) 0.6028(2) 0.0463(14) Uani 1 1 d . . . H35 H 1.0602 -0.2511 0.6192 0.056 Uiso 1 1 calc R . . C36 C 1.1429(3) -0.2287(5) 0.6051(2) 0.0570(17) Uani 1 1 d . . . H36 H 1.1652 -0.2890 0.6232 0.068 Uiso 1 1 calc R . . C37 C 1.1725(3) -0.1638(5) 0.5811(2) 0.0596(17) Uani 1 1 d . . . H37 H 1.2151 -0.1793 0.5827 0.071 Uiso 1 1 calc R . . C38 C 1.1402(3) -0.0770(5) 0.5549(2) 0.0576(17) Uani 1 1 d . . . H38 H 1.1608 -0.0323 0.5385 0.069 Uiso 1 1 calc R . . C39 C 1.0786(3) -0.0534(4) 0.55208(19) 0.0427(13) Uani 1 1 d . . . H39 H 1.0569 0.0068 0.5334 0.051 Uiso 1 1 calc R . . C40 C 0.9789(2) 0.0740(4) 0.62115(17) 0.0300(11) Uani 1 1 d . . . C41 C 1.0507(2) 0.0921(4) 0.64241(19) 0.0376(12) Uani 1 1 d . . . H41A H 1.0729 0.0261 0.6396 0.045 Uiso 1 1 calc R . . H41B H 1.0650 0.1100 0.6792 0.045 Uiso 1 1 calc R . . C42 C 1.0709(3) 0.1800(4) 0.6147(2) 0.0516(15) Uani 1 1 d . . . H42A H 1.1182 0.1889 0.6300 0.077 Uiso 1 1 calc R . . H42B H 1.0497 0.2458 0.6180 0.077 Uiso 1 1 calc R . . H42C H 1.0578 0.1619 0.5784 0.077 Uiso 1 1 calc R . . C43 C 0.9312(2) 0.2831(4) 0.67449(17) 0.0319(11) Uani 1 1 d . . . C44 C 0.9580(2) 0.3629(4) 0.71571(17) 0.0309(11) Uani 1 1 d . . . C45 C 1.0213(2) 0.3963(4) 0.73186(18) 0.0347(12) Uani 1 1 d . . . H45 H 1.0481 0.3751 0.7140 0.042 Uiso 1 1 calc R . . C46 C 1.0459(2) 0.4609(4) 0.77433(18) 0.0342(12) Uani 1 1 d . . . H46 H 1.0898 0.4838 0.7851 0.041 Uiso 1 1 calc R . . C47 C 0.9471(3) 0.4644(4) 0.78281(18) 0.0381(12) Uani 1 1 d . . . H47 H 0.9205 0.4886 0.8003 0.046 Uiso 1 1 calc R . . C48 C 0.9189(2) 0.4023(4) 0.74010(17) 0.0357(12) Uani 1 1 d . . . H48 H 0.8738 0.3867 0.7276 0.043 Uiso 1 1 calc R . . C49 C 1.2435(3) 0.5877(4) 0.8292(2) 0.0417(13) Uani 1 1 d . . . H49 H 1.2350 0.5645 0.8582 0.050 Uiso 1 1 calc R . . C50 C 1.2771(3) 0.5234(4) 0.8077(2) 0.0464(14) Uani 1 1 d . . . H50 H 1.2912 0.4556 0.8218 0.056 Uiso 1 1 calc R . . C51 C 1.2899(3) 0.5568(5) 0.7664(2) 0.0518(15) Uani 1 1 d . . . H51 H 1.3123 0.5121 0.7515 0.062 Uiso 1 1 calc R . . C52 C 1.2703(3) 0.6557(5) 0.7463(2) 0.0578(17) Uani 1 1 d . . . H52 H 1.2799 0.6797 0.7180 0.069 Uiso 1 1 calc R . . C53 C 1.2366(3) 0.7200(5) 0.7673(2) 0.0520(15) Uani 1 1 d . . . H53 H 1.2231 0.7881 0.7534 0.062 Uiso 1 1 calc R . . C54 C 1.2226(2) 0.6851(4) 0.80840(18) 0.0341(12) Uani 1 1 d . . . C55 C 1.1357(2) 0.7176(4) 0.84280(16) 0.0293(11) Uani 1 1 d . . . C56 C 1.1017(2) 0.8108(4) 0.84571(17) 0.0292(11) Uani 1 1 d . . . C57 C 1.1377(2) 0.8939(4) 0.83484(17) 0.0330(12) Uani 1 1 d . . . C58 C 1.1333(2) 1.0094(4) 0.83804(18) 0.0334(12) Uani 1 1 d . . . C59 C 1.1702(3) 1.0608(4) 0.8833(2) 0.0494(15) Uani 1 1 d . . . H59 H 1.1962 1.0215 0.9126 0.059 Uiso 1 1 calc R . . C60 C 1.1688(3) 1.1707(5) 0.8854(2) 0.0562(16) Uani 1 1 d . . . H60 H 1.1932 1.2056 0.9166 0.067 Uiso 1 1 calc R . . C61 C 1.1332(3) 1.2286(4) 0.8437(3) 0.0546(16) Uani 1 1 d . . . H61 H 1.1335 1.3033 0.8456 0.065 Uiso 1 1 calc R . . C62 C 1.0971(3) 1.1793(4) 0.7994(2) 0.0542(16) Uani 1 1 d . . . H62 H 1.0718 1.2197 0.7703 0.065 Uiso 1 1 calc R . . C63 C 1.0969(3) 1.0702(4) 0.7962(2) 0.0443(14) Uani 1 1 d . . . H63 H 1.0715 1.0367 0.7649 0.053 Uiso 1 1 calc R . . C64 C 1.0406(2) 0.8145(4) 0.85210(16) 0.0288(11) Uani 1 1 d . . . C65 C 1.0054(2) 0.9160(4) 0.84912(18) 0.0345(12) Uani 1 1 d . . . H65A H 0.9579 0.9034 0.8342 0.041 Uiso 1 1 calc R . . H65B H 1.0163 0.9657 0.8265 0.041 Uiso 1 1 calc R . . C66 C 1.0241(3) 0.9639(4) 0.90215(19) 0.0442(14) Uani 1 1 d . . . H66A H 1.0009 1.0306 0.8996 0.066 Uiso 1 1 calc R . . H66B H 1.0711 0.9769 0.9167 0.066 Uiso 1 1 calc R . . H66C H 1.0124 0.9152 0.9243 0.066 Uiso 1 1 calc R . . C67 C 0.9360(2) 0.6395(4) 0.87547(16) 0.0295(11) Uani 1 1 d . . . C68 C 0.8687(2) 0.6325(4) 0.87312(16) 0.0278(11) Uani 1 1 d . . . C69 C 0.8200(2) 0.7021(4) 0.84423(17) 0.0307(11) Uani 1 1 d . . . H69 H 0.8294 0.7559 0.8246 0.037 Uiso 1 1 calc R . . C70 C 0.7589(2) 0.6926(4) 0.84427(17) 0.0309(11) Uani 1 1 d . . . H70 H 0.7267 0.7411 0.8244 0.037 Uiso 1 1 calc R . . C71 C 0.7880(2) 0.5490(4) 0.89732(17) 0.0308(11) Uani 1 1 d . . . H71 H 0.7767 0.4942 0.9154 0.037 Uiso 1 1 calc R . . C72 C 0.8506(2) 0.5532(4) 0.89946(17) 0.0319(11) Uani 1 1 d . . . H72 H 0.8815 0.5024 0.9188 0.038 Uiso 1 1 calc R . . C73 C 0.9145(3) 0.3520(4) 0.5335(2) 0.0491(15) Uani 1 1 d . . . H73 H 0.9035 0.2798 0.5338 0.059 Uiso 1 1 calc R . . C74 C 0.9588(3) 0.3792(4) 0.5126(2) 0.0517(16) Uani 1 1 d . . . H74 H 0.9780 0.3262 0.4990 0.062 Uiso 1 1 calc R . . C75 C 0.9757(3) 0.4835(4) 0.5111(2) 0.0448(14) Uani 1 1 d . . . C76 C 0.9444(3) 0.5575(5) 0.5302(3) 0.0662(19) Uani 1 1 d . . . H76 H 0.9533 0.6304 0.5291 0.079 Uiso 1 1 calc R . . C77 C 0.9010(3) 0.5241(5) 0.5504(3) 0.067(2) Uani 1 1 d . . . H77 H 0.8799 0.5757 0.5631 0.081 Uiso 1 1 calc R . . O8 O 0.7584(3) 0.8589(4) 0.75292(17) 0.104(2) Uani 1 1 d D . . C79 C 0.0438(5) 0.7078(4) 0.9944(3) 0.106(3) Uani 1 1 d D . . C80 C 0.3583(6) 0.9617(10) 0.8422(5) 0.186(6) Uani 1 1 d D . . N1 N 0.8278(2) 0.6546(3) 0.67512(15) 0.0406(11) Uani 1 1 d . . . N2 N 0.7753(2) 0.6959(3) 0.68369(16) 0.0436(11) Uani 1 1 d . . . N3 N 0.7339(2) 0.3990(3) 0.58093(14) 0.0341(10) Uani 1 1 d . . . N4 N 0.69219(19) 0.3260(3) 0.54656(14) 0.0316(9) Uani 1 1 d . . . N5 N 0.6096(2) 0.0224(3) 0.42648(13) 0.0300(9) Uani 1 1 d . . . N6 N 0.8787(2) -0.1374(3) 0.54779(15) 0.0341(10) Uani 1 1 d . . . N7 N 0.9371(2) -0.1716(3) 0.54681(15) 0.0380(10) Uani 1 1 d . . . N8 N 0.93954(19) 0.1389(3) 0.63225(14) 0.0320(10) Uani 1 1 d . . . N9 N 0.97224(19) 0.2174(3) 0.66824(14) 0.0330(10) Uani 1 1 d . . . N10 N 1.00999(19) 0.4928(3) 0.80112(14) 0.0305(9) Uani 1 1 d . . . N11 N 1.18480(19) 0.7496(3) 0.82799(14) 0.0307(9) Uani 1 1 d . . . N12 N 1.1869(2) 0.8582(3) 0.82315(15) 0.0353(10) Uani 1 1 d . . . N13 N 1.01588(19) 0.7246(3) 0.86086(14) 0.0302(9) Uani 1 1 d . . . N14 N 0.95271(19) 0.7305(3) 0.86063(14) 0.0309(9) Uani 1 1 d . . . N15 N 0.74153(19) 0.6185(3) 0.87078(14) 0.0310(9) Uani 1 1 d . . . N16 N 0.8860(2) 0.4225(3) 0.55355(16) 0.0422(11) Uani 1 1 d . . . O1 O 0.85207(17) 0.5172(3) 0.63186(13) 0.0440(9) Uani 1 1 d . . . O2 O 0.78802(16) 0.2440(2) 0.54901(11) 0.0325(8) Uani 1 1 d . . . O3 O 0.83424(16) 0.0024(3) 0.57614(12) 0.0364(8) Uani 1 1 d . . . O4 O 0.86764(15) 0.2811(3) 0.64971(11) 0.0320(8) Uani 1 1 d . . . O5 O 1.12674(15) 0.6217(2) 0.85017(12) 0.0299(7) Uani 1 1 d . . . O6 O 0.97286(16) 0.5579(2) 0.89102(11) 0.0310(8) Uani 1 1 d . . . O7 O 0.0286(2) 0.6028(3) 1.00312(16) 0.0686(13) Uani 1 1 d D . . C78 C 0.7208(3) 0.9426(5) 0.7227(2) 0.076(2) Uani 1 1 d D . . O9 O 0.3119(4) 0.9716(7) 0.8655(3) 0.171(3) Uani 1 1 d 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 0.0277(3) 0.0323(4) 0.0436(3) -0.0053(3) 0.0147(3) -0.0049(3) Zn2 0.0238(3) 0.0315(3) 0.0429(3) -0.0079(2) 0.0156(3) -0.0033(2) Zn3 0.0239(3) 0.0271(3) 0.0313(3) 0.0011(2) 0.0122(2) 0.0009(2) C1 0.044(4) 0.039(3) 0.060(3) -0.002(3) 0.015(3) -0.015(3) C2 0.050(4) 0.064(4) 0.057(4) -0.003(3) 0.013(3) -0.020(3) C3 0.081(5) 0.052(4) 0.055(4) -0.008(3) 0.022(4) -0.032(4) C4 0.082(6) 0.042(4) 0.060(4) -0.005(3) 0.021(4) -0.017(4) C5 0.070(5) 0.034(3) 0.056(3) -0.002(3) 0.018(3) -0.003(3) C6 0.046(4) 0.035(3) 0.037(3) -0.001(2) 0.007(2) -0.012(3) C7 0.042(3) 0.030(3) 0.042(3) -0.001(2) 0.014(3) -0.002(2) C8 0.029(3) 0.030(3) 0.041(3) -0.007(2) 0.013(2) 0.000(2) C9 0.041(3) 0.036(3) 0.040(3) -0.001(2) 0.015(2) 0.005(3) C10 0.048(4) 0.037(3) 0.053(3) -0.017(3) 0.018(3) 0.001(3) C11 0.065(5) 0.085(5) 0.072(4) -0.002(4) 0.023(4) 0.036(4) C12 0.077(6) 0.120(8) 0.102(6) 0.007(6) 0.031(5) 0.049(6) C13 0.056(5) 0.081(6) 0.117(7) -0.035(5) 0.040(5) -0.004(4) C14 0.084(6) 0.065(5) 0.108(6) -0.043(5) 0.059(5) -0.028(4) C15 0.068(5) 0.050(4) 0.090(5) -0.005(3) 0.043(4) -0.005(3) C16 0.030(3) 0.027(3) 0.036(3) 0.002(2) 0.012(2) 0.005(2) C17 0.028(3) 0.036(3) 0.042(3) -0.006(2) 0.015(2) 0.000(2) C18 0.031(3) 0.056(4) 0.058(3) 0.010(3) 0.014(3) 0.003(3) C19 0.028(3) 0.031(3) 0.034(2) -0.002(2) 0.013(2) -0.002(2) C20 0.025(3) 0.030(3) 0.031(2) -0.003(2) 0.011(2) -0.002(2) C21 0.028(3) 0.033(3) 0.048(3) -0.008(2) 0.013(2) 0.001(2) C22 0.025(3) 0.030(3) 0.049(3) -0.007(2) 0.010(2) -0.003(2) C23 0.019(3) 0.037(3) 0.040(3) -0.004(2) 0.011(2) 0.007(2) C24 0.022(3) 0.038(3) 0.038(3) -0.006(2) 0.013(2) -0.001(2) C25 0.040(3) 0.042(3) 0.038(3) -0.006(2) 0.018(2) -0.004(3) C26 0.046(4) 0.058(4) 0.062(4) -0.010(3) 0.023(3) -0.015(3) C27 0.050(4) 0.057(4) 0.063(4) -0.014(3) 0.019(3) -0.024(3) C28 0.062(4) 0.053(4) 0.049(3) -0.016(3) 0.021(3) -0.019(3) C29 0.049(4) 0.045(3) 0.055(3) -0.005(3) 0.029(3) -0.009(3) C30 0.034(3) 0.032(3) 0.034(3) -0.006(2) 0.010(2) -0.002(2) C31 0.021(3) 0.031(3) 0.040(3) -0.001(2) 0.007(2) -0.003(2) C32 0.028(3) 0.035(3) 0.040(3) -0.005(2) 0.017(2) 0.003(2) C33 0.029(3) 0.032(3) 0.037(3) -0.005(2) 0.015(2) 0.003(2) C34 0.032(3) 0.041(3) 0.041(3) -0.014(2) 0.012(2) 0.002(2) C35 0.040(3) 0.040(3) 0.059(3) 0.001(3) 0.019(3) 0.005(3) C36 0.037(4) 0.053(4) 0.076(4) -0.004(3) 0.016(3) 0.016(3) C37 0.036(4) 0.077(5) 0.072(4) -0.008(4) 0.027(3) 0.011(3) C38 0.036(4) 0.080(5) 0.066(4) 0.000(3) 0.029(3) 0.011(3) C39 0.035(3) 0.049(3) 0.049(3) 0.000(3) 0.022(3) 0.002(3) C40 0.020(3) 0.034(3) 0.041(3) -0.003(2) 0.016(2) -0.003(2) C41 0.024(3) 0.041(3) 0.047(3) -0.007(2) 0.013(2) 0.006(2) C42 0.037(3) 0.049(4) 0.076(4) -0.005(3) 0.030(3) -0.009(3) C43 0.034(3) 0.030(3) 0.037(3) -0.002(2) 0.020(2) -0.003(2) C44 0.029(3) 0.030(3) 0.033(2) -0.006(2) 0.012(2) -0.002(2) C45 0.026(3) 0.034(3) 0.047(3) -0.008(2) 0.017(2) 0.001(2) C46 0.026(3) 0.035(3) 0.045(3) -0.008(2) 0.017(2) -0.004(2) C47 0.035(3) 0.042(3) 0.045(3) -0.011(2) 0.023(2) -0.007(2) C48 0.025(3) 0.046(3) 0.037(3) -0.010(2) 0.013(2) -0.007(2) C49 0.041(3) 0.037(3) 0.056(3) 0.003(3) 0.029(3) 0.003(3) C50 0.039(3) 0.039(3) 0.069(4) 0.004(3) 0.030(3) 0.007(3) C51 0.046(4) 0.063(4) 0.055(3) -0.007(3) 0.029(3) 0.011(3) C52 0.065(4) 0.068(4) 0.058(4) 0.010(3) 0.044(3) 0.014(3) C53 0.056(4) 0.057(4) 0.058(3) 0.015(3) 0.038(3) 0.015(3) C54 0.028(3) 0.037(3) 0.043(3) 0.001(2) 0.020(2) 0.002(2) C55 0.029(3) 0.034(3) 0.026(2) 0.000(2) 0.012(2) 0.004(2) C56 0.024(3) 0.029(3) 0.036(2) 0.002(2) 0.013(2) 0.000(2) C57 0.030(3) 0.034(3) 0.034(3) 0.001(2) 0.012(2) -0.006(2) C58 0.036(3) 0.026(3) 0.046(3) -0.002(2) 0.024(2) -0.004(2) C59 0.060(4) 0.037(3) 0.054(3) -0.002(3) 0.024(3) 0.000(3) C60 0.064(4) 0.049(4) 0.066(4) -0.018(3) 0.036(3) -0.012(3) C61 0.063(4) 0.029(3) 0.086(5) -0.003(3) 0.045(4) -0.005(3) C62 0.056(4) 0.034(3) 0.079(4) 0.010(3) 0.033(3) 0.004(3) C63 0.044(4) 0.031(3) 0.058(3) 0.005(3) 0.020(3) 0.001(3) C64 0.027(3) 0.032(3) 0.027(2) 0.000(2) 0.009(2) -0.002(2) C65 0.033(3) 0.027(3) 0.048(3) 0.004(2) 0.021(2) -0.002(2) C66 0.047(4) 0.034(3) 0.061(3) -0.006(3) 0.031(3) 0.001(3) C67 0.031(3) 0.028(3) 0.029(2) 0.000(2) 0.011(2) 0.002(2) C68 0.021(3) 0.035(3) 0.031(2) -0.001(2) 0.014(2) 0.005(2) C69 0.026(3) 0.032(3) 0.037(2) 0.002(2) 0.016(2) 0.001(2) C70 0.025(3) 0.034(3) 0.033(2) 0.004(2) 0.010(2) 0.006(2) C71 0.032(3) 0.030(3) 0.035(2) 0.005(2) 0.018(2) 0.003(2) C72 0.031(3) 0.029(3) 0.038(3) 0.004(2) 0.016(2) 0.005(2) C73 0.064(4) 0.036(3) 0.062(3) -0.009(3) 0.040(3) -0.020(3) C74 0.069(4) 0.044(3) 0.060(3) -0.011(3) 0.044(3) -0.014(3) C75 0.047(4) 0.035(3) 0.059(3) -0.007(3) 0.026(3) -0.013(3) C76 0.076(5) 0.034(3) 0.119(6) -0.003(3) 0.071(5) -0.004(3) C77 0.074(5) 0.035(4) 0.123(6) -0.009(4) 0.071(5) -0.003(3) O8 0.151(6) 0.072(4) 0.065(3) -0.002(3) 0.015(3) 0.031(3) C79 0.143(8) 0.090(6) 0.077(5) -0.010(4) 0.032(5) -0.058(6) C80 0.110(10) 0.143(11) 0.312(18) 0.036(12) 0.089(12) 0.031(8) N1 0.038(3) 0.033(3) 0.047(2) -0.0081(19) 0.013(2) -0.005(2) N2 0.043(3) 0.033(3) 0.051(3) -0.008(2) 0.013(2) -0.002(2) N3 0.035(3) 0.030(2) 0.035(2) -0.0029(18) 0.0092(19) -0.0052(19) N4 0.026(2) 0.031(2) 0.035(2) -0.0083(18) 0.0078(18) -0.0051(18) N5 0.036(3) 0.026(2) 0.0284(19) 0.0000(17) 0.0131(18) 0.0064(19) N6 0.030(2) 0.030(2) 0.043(2) -0.0147(19) 0.0152(19) -0.0044(19) N7 0.027(2) 0.041(3) 0.047(2) -0.011(2) 0.015(2) 0.005(2) N8 0.030(2) 0.029(2) 0.039(2) -0.0105(18) 0.0157(19) -0.0055(18) N9 0.026(2) 0.033(2) 0.040(2) -0.0114(18) 0.0130(18) -0.0030(19) N10 0.025(2) 0.031(2) 0.038(2) 0.0045(17) 0.0146(18) -0.0007(18) N11 0.024(2) 0.028(2) 0.048(2) 0.0015(18) 0.0222(19) -0.0004(17) N12 0.032(3) 0.033(2) 0.047(2) 0.0036(19) 0.022(2) -0.0003(19) N13 0.022(2) 0.033(2) 0.039(2) 0.0031(18) 0.0159(18) 0.0008(18) N14 0.029(2) 0.027(2) 0.044(2) 0.0019(18) 0.0215(19) 0.0007(18) N15 0.029(2) 0.032(2) 0.034(2) 0.0035(18) 0.0141(18) 0.0052(19) N16 0.045(3) 0.033(3) 0.056(3) -0.007(2) 0.026(2) -0.006(2) O1 0.035(2) 0.041(2) 0.057(2) -0.0103(17) 0.0181(18) -0.0032(17) O2 0.026(2) 0.040(2) 0.0362(17) -0.0060(15) 0.0161(15) -0.0066(15) O3 0.0229(19) 0.038(2) 0.0492(19) -0.0047(16) 0.0151(15) -0.0012(16) O4 0.0173(18) 0.039(2) 0.0405(18) -0.0065(15) 0.0119(14) -0.0039(15) O5 0.0274(19) 0.0230(18) 0.0412(18) 0.0036(14) 0.0151(15) 0.0026(14) O6 0.0306(19) 0.0302(19) 0.0361(17) 0.0047(14) 0.0171(15) 0.0035(15) O7 0.071(3) 0.069(3) 0.076(3) 0.022(2) 0.039(3) 0.005(2) C78 0.067(5) 0.082(5) 0.082(5) 0.006(4) 0.031(4) 0.005(4) O9 0.120(7) 0.196(8) 0.233(9) -0.034(7) 0.106(6) -0.068(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N3 1.982(4) . ? Zn1 O1 1.985(3) . ? Zn1 N16 2.031(4) . ? Zn1 O4 2.033(3) . ? Zn1 O2 2.147(3) . ? Zn2 O3 1.959(3) . ? Zn2 N8 2.068(4) . ? Zn2 O4 2.093(3) . ? Zn2 N15 2.094(4) 2_646 ? Zn2 O2 2.112(3) . ? Zn3 O5 2.013(3) . ? Zn3 N13 2.018(4) . ? Zn3 N10 2.064(4) . ? Zn3 O6 2.077(3) . ? Zn3 N5 2.081(4) 4_666 ? C1 C6 1.366(8) . ? C1 C2 1.394(8) . ? C1 H1 0.9500 . ? C2 C3 1.389(8) . ? C2 H2 0.9500 . ? C3 C4 1.359(9) . ? C3 H3 0.9500 . ? C4 C5 1.392(9) . ? C4 H4 0.9500 . ? C5 C6 1.402(7) . ? C5 H5 0.9500 . ? C6 N1 1.419(7) . ? C7 O1 1.276(6) . ? C7 N1 1.375(6) . ? C7 C8 1.404(7) . ? C8 C9 1.419(7) . ? C8 C16 1.452(6) . ? C9 N2 1.332(7) . ? C9 C10 1.477(8) . ? C10 C15 1.372(8) . ? C10 C11 1.384(8) . ? C11 C12 1.352(10) . ? C11 H11 0.9500 . ? C12 C13 1.352(11) . ? C12 H12 0.9500 . ? C13 C14 1.373(10) . ? C13 H13 0.9500 . ? C14 C15 1.423(10) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 N3 1.328(6) . ? C16 C17 1.474(7) . ? C17 C18 1.529(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 N4 1.301(6) . ? C19 O2 1.325(6) . ? C19 C20 1.486(6) . ? C20 C24 1.384(6) . ? C20 C21 1.387(7) . ? C21 C22 1.375(6) . ? C21 H21 0.9500 . ? C22 N5 1.338(6) . ? C22 H22 0.9500 . ? C23 N5 1.338(6) . ? C23 C24 1.365(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.366(7) . ? C25 C26 1.382(7) . ? C25 H25 0.9500 . ? C26 C27 1.374(8) . ? C26 H26 0.9500 . ? C27 C28 1.384(8) . ? C27 H27 0.9500 . ? C28 C29 1.372(8) . ? C28 H28 0.9500 . ? C29 C30 1.382(7) . ? C29 H29 0.9500 . ? C30 N6 1.416(6) . ? C31 O3 1.279(6) . ? C31 N6 1.373(6) . ? C31 C32 1.410(7) . ? C32 C40 1.431(6) . ? C32 C33 1.438(6) . ? C33 N7 1.328(6) . ? C33 C34 1.481(7) . ? C34 C39 1.385(7) . ? C34 C35 1.404(7) . ? C35 C36 1.391(8) . ? C35 H35 0.9500 . ? C36 C37 1.377(9) . ? C36 H36 0.9500 . ? C37 C38 1.369(8) . ? C37 H37 0.9500 . ? C38 C39 1.372(7) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 N8 1.320(6) . ? C40 C41 1.495(7) . ? C41 C42 1.522(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 N9 1.295(6) . ? C43 O4 1.318(6) . ? C43 C44 1.486(6) . ? C44 C45 1.371(7) . ? C44 C48 1.386(7) . ? C45 C46 1.382(6) . ? C45 H45 0.9500 . ? C46 N10 1.350(6) . ? C46 H46 0.9500 . ? C47 N10 1.343(6) . ? C47 C48 1.376(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.373(7) . ? C49 C50 1.389(7) . ? C49 H49 0.9500 . ? C50 C51 1.365(7) . ? C50 H50 0.9500 . ? C51 C52 1.379(8) . ? C51 H51 0.9500 . ? C52 C53 1.379(8) . ? C52 H52 0.9500 . ? C53 C54 1.380(7) . ? C53 H53 0.9500 . ? C54 N11 1.425(6) . ? C55 O5 1.263(5) . ? C55 N11 1.367(6) . ? C55 C56 1.423(7) . ? C56 C57 1.426(7) . ? C56 C64 1.434(7) . ? C57 N12 1.332(6) . ? C57 C58 1.474(7) . ? C58 C63 1.385(7) . ? C58 C59 1.391(7) . ? C59 C60 1.398(8) . ? C59 H59 0.9500 . ? C60 C61 1.357(8) . ? C60 H60 0.9500 . ? C61 C62 1.356(8) . ? C61 H61 0.9500 . ? C62 C63 1.388(7) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 N13 1.329(6) . ? C64 C65 1.494(7) . ? C65 C66 1.518(7) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 O6 1.291(5) . ? C67 N14 1.328(6) . ? C67 C68 1.473(7) . ? C68 C69 1.396(6) . ? C68 C72 1.397(6) . ? C69 C70 1.361(6) . ? C69 H69 0.9500 . ? C70 N15 1.344(6) . ? C70 H70 0.9500 . ? C71 N15 1.350(6) . ? C71 C72 1.367(7) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 N16 1.338(7) . ? C73 C74 1.366(8) . ? C73 H73 0.9500 . ? C74 C75 1.381(7) . ? C74 H74 0.9500 . ? C75 C76 1.391(8) . ? C75 C75 1.495(10) 3_766 ? C76 C77 1.360(8) . ? C76 H76 0.9500 . ? C77 N16 1.343(7) . ? C77 H77 0.9500 . ? O8 C78 1.4188(10) . ? C79 O7 1.4195(10) . ? C80 O9 1.4196(10) . ? N1 N2 1.380(6) . ? N3 N4 1.407(5) . ? N5 Zn3 2.081(4) 4_565 ? N6 N7 1.378(6) . ? N8 N9 1.412(5) . ? N11 N12 1.388(5) . ? N13 N14 1.401(5) . ? N15 Zn2 2.094(4) 2_656 ? 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 O1 93.55(15) . . ? N3 Zn1 N16 137.89(17) . . ? O1 Zn1 N16 90.42(16) . . ? N3 Zn1 O4 107.40(14) . . ? O1 Zn1 O4 98.26(14) . . ? N16 Zn1 O4 113.45(16) . . ? N3 Zn1 O2 79.11(14) . . ? O1 Zn1 O2 172.48(14) . . ? N16 Zn1 O2 96.13(14) . . ? O4 Zn1 O2 82.54(12) . . ? O3 Zn2 N8 90.48(14) . . ? O3 Zn2 O4 166.97(13) . . ? N8 Zn2 O4 76.52(13) . . ? O3 Zn2 N15 96.31(15) . 2_646 ? N8 Zn2 N15 147.53(15) . 2_646 ? O4 Zn2 N15 94.26(14) . 2_646 ? O3 Zn2 O2 105.13(13) . . ? N8 Zn2 O2 116.62(14) . . ? O4 Zn2 O2 82.00(12) . . ? N15 Zn2 O2 92.20(14) 2_646 . ? O5 Zn3 N13 92.02(14) . . ? O5 Zn3 N10 92.02(14) . . ? N13 Zn3 N10 111.22(15) . . ? O5 Zn3 O6 169.78(12) . . ? N13 Zn3 O6 78.58(14) . . ? N10 Zn3 O6 95.09(14) . . ? O5 Zn3 N5 92.35(14) . 4_666 ? N13 Zn3 N5 138.49(15) . 4_666 ? N10 Zn3 N5 109.84(15) . 4_666 ? O6 Zn3 N5 92.12(14) . 4_666 ? C6 C1 C2 120.8(6) . . ? C6 C1 H1 119.6 . . ? C2 C1 H1 119.6 . . ? C3 C2 C1 119.0(7) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C4 C3 C2 120.6(6) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C5 120.8(6) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C4 C5 C6 118.9(6) . . ? C4 C5 H5 120.5 . . ? C6 C5 H5 120.5 . . ? C1 C6 C5 119.9(5) . . ? C1 C6 N1 120.8(5) . . ? C5 C6 N1 119.2(5) . . ? O1 C7 N1 120.7(5) . . ? O1 C7 C8 132.5(5) . . ? N1 C7 C8 106.8(5) . . ? C7 C8 C9 104.6(4) . . ? C7 C8 C16 125.4(5) . . ? C9 C8 C16 129.6(5) . . ? N2 C9 C8 111.9(5) . . ? N2 C9 C10 115.6(5) . . ? C8 C9 C10 132.4(5) . . ? C15 C10 C11 118.6(6) . . ? C15 C10 C9 123.3(6) . . ? C11 C10 C9 118.1(6) . . ? C12 C11 C10 122.5(8) . . ? C12 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? C13 C12 C11 118.8(8) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? C12 C13 C14 122.2(8) . . ? C12 C13 H13 118.9 . . ? C14 C13 H13 118.9 . . ? C13 C14 C15 118.1(7) . . ? C13 C14 H14 120.9 . . ? C15 C14 H14 120.9 . . ? C10 C15 C14 119.6(7) . . ? C10 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? N3 C16 C8 117.8(5) . . ? N3 C16 C17 120.5(4) . . ? C8 C16 C17 121.7(4) . . ? C16 C17 C18 110.1(4) . . ? C16 C17 H17A 109.6 . . ? C18 C17 H17A 109.6 . . ? C16 C17 H17B 109.6 . . ? C18 C17 H17B 109.6 . . ? H17A C17 H17B 108.2 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 O2 126.5(4) . . ? N4 C19 C20 116.3(4) . . ? O2 C19 C20 117.2(4) . . ? C24 C20 C21 116.8(4) . . ? C24 C20 C19 121.6(4) . . ? C21 C20 C19 121.6(4) . . ? C22 C21 C20 119.3(5) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? N5 C22 C21 123.5(5) . . ? N5 C22 H22 118.3 . . ? C21 C22 H22 118.3 . . ? N5 C23 C24 122.8(4) . . ? N5 C23 H23 118.6 . . ? C24 C23 H23 118.6 . . ? C23 C24 C20 120.5(5) . . ? C23 C24 H24 119.7 . . ? C20 C24 H24 119.7 . . ? C30 C25 C26 119.8(5) . . ? C30 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C27 C26 C25 120.3(6) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 119.4(6) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C29 C28 C27 120.3(5) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 119.7(5) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? C25 C30 C29 120.4(5) . . ? C25 C30 N6 120.2(4) . . ? C29 C30 N6 119.4(5) . . ? O3 C31 N6 121.4(4) . . ? O3 C31 C32 132.8(4) . . ? N6 C31 C32 105.7(4) . . ? C31 C32 C40 124.9(4) . . ? C31 C32 C33 104.8(4) . . ? C40 C32 C33 129.9(5) . . ? N7 C33 C32 111.6(4) . . ? N7 C33 C34 116.0(4) . . ? C32 C33 C34 132.3(5) . . ? C39 C34 C35 118.6(5) . . ? C39 C34 C33 122.5(5) . . ? C35 C34 C33 118.7(5) . . ? C36 C35 C34 119.8(6) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C37 C36 C35 120.2(6) . . ? C37 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C38 C37 C36 119.7(6) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C37 C38 C39 121.0(6) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C38 C39 C34 120.6(6) . . ? C38 C39 H39 119.7 . . ? C34 C39 H39 119.7 . . ? N8 C40 C32 117.3(4) . . ? N8 C40 C41 120.7(4) . . ? C32 C40 C41 122.0(4) . . ? C40 C41 C42 112.5(4) . . ? C40 C41 H41A 109.1 . . ? C42 C41 H41A 109.1 . . ? C40 C41 H41B 109.1 . . ? C42 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N9 C43 O4 125.7(4) . . ? N9 C43 C44 116.7(4) . . ? O4 C43 C44 117.5(4) . . ? C45 C44 C48 118.6(4) . . ? C45 C44 C43 122.0(4) . . ? C48 C44 C43 119.4(4) . . ? C44 C45 C46 119.5(5) . . ? C44 C45 H45 120.3 . . ? C46 C45 H45 120.3 . . ? N10 C46 C45 122.5(5) . . ? N10 C46 H46 118.7 . . ? C45 C46 H46 118.7 . . ? N10 C47 C48 123.6(5) . . ? N10 C47 H47 118.2 . . ? C48 C47 H47 118.2 . . ? C47 C48 C44 118.5(5) . . ? C47 C48 H48 120.8 . . ? C44 C48 H48 120.8 . . ? C54 C49 C50 119.6(5) . . ? C54 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? C51 C50 C49 120.5(5) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 C52 119.7(5) . . ? C50 C51 H51 120.1 . . ? C52 C51 H51 120.1 . . ? C53 C52 C51 120.2(5) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C54 119.8(5) . . ? C52 C53 H53 120.1 . . ? C54 C53 H53 120.1 . . ? C49 C54 C53 120.1(5) . . ? C49 C54 N11 120.4(4) . . ? C53 C54 N11 119.5(5) . . ? O5 C55 N11 122.0(4) . . ? O5 C55 C56 132.3(5) . . ? N11 C55 C56 105.7(4) . . ? C55 C56 C57 104.5(4) . . ? C55 C56 C64 125.6(4) . . ? C57 C56 C64 129.5(5) . . ? N12 C57 C56 112.3(4) . . ? N12 C57 C58 115.7(4) . . ? C56 C57 C58 131.9(5) . . ? C63 C58 C59 118.1(5) . . ? C63 C58 C57 122.2(5) . . ? C59 C58 C57 119.5(5) . . ? C58 C59 C60 119.5(5) . . ? C58 C59 H59 120.3 . . ? C60 C59 H59 120.3 . . ? C61 C60 C59 121.3(6) . . ? C61 C60 H60 119.4 . . ? C59 C60 H60 119.4 . . ? C62 C61 C60 119.7(5) . . ? C62 C61 H61 120.1 . . ? C60 C61 H61 120.1 . . ? C61 C62 C63 120.4(6) . . ? C61 C62 H62 119.8 . . ? C63 C62 H62 119.8 . . ? C58 C63 C62 121.0(5) . . ? C58 C63 H63 119.5 . . ? C62 C63 H63 119.5 . . ? N13 C64 C56 118.1(4) . . ? N13 C64 C65 120.5(4) . . ? C56 C64 C65 121.4(4) . . ? C64 C65 C66 110.3(4) . . ? C64 C65 H65A 109.6 . . ? C66 C65 H65A 109.6 . . ? C64 C65 H65B 109.6 . . ? C66 C65 H65B 109.6 . . ? H65A C65 H65B 108.1 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O6 C67 N14 126.1(5) . . ? O6 C67 C68 118.0(4) . . ? N14 C67 C68 115.9(4) . . ? C69 C68 C72 116.8(4) . . ? C69 C68 C67 122.5(4) . . ? C72 C68 C67 120.7(4) . . ? C70 C69 C68 119.8(4) . . ? C70 C69 H69 120.1 . . ? C68 C69 H69 120.1 . . ? N15 C70 C69 123.8(4) . . ? N15 C70 H70 118.1 . . ? C69 C70 H70 118.1 . . ? N15 C71 C72 123.4(4) . . ? N15 C71 H71 118.3 . . ? C72 C71 H71 118.3 . . ? C71 C72 C68 119.7(4) . . ? C71 C72 H72 120.1 . . ? C68 C72 H72 120.1 . . ? N16 C73 C74 123.0(5) . . ? N16 C73 H73 118.5 . . ? C74 C73 H73 118.5 . . ? C73 C74 C75 120.2(5) . . ? C73 C74 H74 119.9 . . ? C75 C74 H74 119.9 . . ? C74 C75 C76 117.1(5) . . ? C74 C75 C75 122.0(6) . 3_766 ? C76 C75 C75 121.0(6) . 3_766 ? C77 C76 C75 119.2(6) . . ? C77 C76 H76 120.4 . . ? C75 C76 H76 120.4 . . ? N16 C77 C76 124.0(6) . . ? N16 C77 H77 118.0 . . ? C76 C77 H77 118.0 . . ? C7 N1 N2 111.2(4) . . ? C7 N1 C6 128.2(5) . . ? N2 N1 C6 119.6(4) . . ? C9 N2 N1 105.6(4) . . ? C16 N3 N4 115.0(4) . . ? C16 N3 Zn1 129.9(3) . . ? N4 N3 Zn1 115.1(3) . . ? C19 N4 N3 112.2(4) . . ? C22 N5 C23 117.0(4) . . ? C22 N5 Zn3 119.5(3) . 4_565 ? C23 N5 Zn3 123.3(3) . 4_565 ? C31 N6 N7 112.7(4) . . ? C31 N6 C30 127.1(4) . . ? N7 N6 C30 120.2(4) . . ? C33 N7 N6 105.2(4) . . ? C40 N8 N9 113.8(4) . . ? C40 N8 Zn2 131.1(3) . . ? N9 N8 Zn2 115.1(3) . . ? C43 N9 N8 110.7(4) . . ? C47 N10 C46 116.9(4) . . ? C47 N10 Zn3 121.9(3) . . ? C46 N10 Zn3 121.1(3) . . ? C55 N11 N12 112.7(4) . . ? C55 N11 C54 126.9(4) . . ? N12 N11 C54 119.1(4) . . ? C57 N12 N11 104.7(4) . . ? C64 N13 N14 115.8(4) . . ? C64 N13 Zn3 130.4(3) . . ? N14 N13 Zn3 113.5(3) . . ? C67 N14 N13 110.4(4) . . ? C70 N15 C71 116.5(4) . . ? C70 N15 Zn2 120.9(3) . 2_656 ? C71 N15 Zn2 119.3(3) . 2_656 ? C73 N16 C77 116.5(5) . . ? C73 N16 Zn1 124.5(4) . . ? C77 N16 Zn1 118.9(4) . . ? C7 O1 Zn1 119.9(3) . . ? C19 O2 Zn2 120.7(3) . . ? C19 O2 Zn1 105.7(3) . . ? Zn2 O2 Zn1 95.38(12) . . ? C31 O3 Zn2 122.5(3) . . ? C43 O4 Zn1 118.4(3) . . ? C43 O4 Zn2 110.3(3) . . ? Zn1 O4 Zn2 99.55(13) . . ? C55 O5 Zn3 120.9(3) . . ? C67 O6 Zn3 107.5(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.4(9) . . . . ? C1 C2 C3 C4 0.6(9) . . . . ? C2 C3 C4 C5 0.0(10) . . . . ? C3 C4 C5 C6 -0.9(9) . . . . ? C2 C1 C6 C5 -0.5(8) . . . . ? C2 C1 C6 N1 178.3(5) . . . . ? C4 C5 C6 C1 1.1(8) . . . . ? C4 C5 C6 N1 -177.7(5) . . . . ? O1 C7 C8 C9 -178.4(5) . . . . ? N1 C7 C8 C9 0.5(5) . . . . ? O1 C7 C8 C16 -4.7(9) . . . . ? N1 C7 C8 C16 174.3(4) . . . . ? C7 C8 C9 N2 0.8(6) . . . . ? C16 C8 C9 N2 -172.6(5) . . . . ? C7 C8 C9 C10 178.8(5) . . . . ? C16 C8 C9 C10 5.4(9) . . . . ? N2 C9 C10 C15 -103.8(7) . . . . ? C8 C9 C10 C15 78.2(8) . . . . ? N2 C9 C10 C11 73.7(7) . . . . ? C8 C9 C10 C11 -104.3(7) . . . . ? C15 C10 C11 C12 -0.4(10) . . . . ? C9 C10 C11 C12 -178.0(7) . . . . ? C10 C11 C12 C13 -2.2(13) . . . . ? C11 C12 C13 C14 4.1(13) . . . . ? C12 C13 C14 C15 -3.4(11) . . . . ? C11 C10 C15 C14 1.1(9) . . . . ? C9 C10 C15 C14 178.5(5) . . . . ? C13 C14 C15 C10 0.7(10) . . . . ? C7 C8 C16 N3 3.6(7) . . . . ? C9 C8 C16 N3 175.7(5) . . . . ? C7 C8 C16 C17 -173.6(5) . . . . ? C9 C8 C16 C17 -1.5(8) . . . . ? N3 C16 C17 C18 -81.4(6) . . . . ? C8 C16 C17 C18 95.7(5) . . . . ? N4 C19 C20 C24 179.4(4) . . . . ? O2 C19 C20 C24 -0.4(7) . . . . ? N4 C19 C20 C21 -2.2(7) . . . . ? O2 C19 C20 C21 178.0(4) . . . . ? C24 C20 C21 C22 -1.3(7) . . . . ? C19 C20 C21 C22 -179.8(4) . . . . ? C20 C21 C22 N5 -1.9(8) . . . . ? N5 C23 C24 C20 -1.6(8) . . . . ? C21 C20 C24 C23 3.0(7) . . . . ? C19 C20 C24 C23 -178.6(4) . . . . ? C30 C25 C26 C27 -0.4(9) . . . . ? C25 C26 C27 C28 0.9(10) . . . . ? C26 C27 C28 C29 -0.9(10) . . . . ? C27 C28 C29 C30 0.4(9) . . . . ? C26 C25 C30 C29 -0.1(8) . . . . ? C26 C25 C30 N6 -178.9(5) . . . . ? C28 C29 C30 C25 0.1(8) . . . . ? C28 C29 C30 N6 178.9(5) . . . . ? O3 C31 C32 C40 6.6(9) . . . . ? N6 C31 C32 C40 -172.1(4) . . . . ? O3 C31 C32 C33 179.8(5) . . . . ? N6 C31 C32 C33 1.1(5) . . . . ? C31 C32 C33 N7 -0.4(6) . . . . ? C40 C32 C33 N7 172.4(5) . . . . ? C31 C32 C33 C34 179.3(5) . . . . ? C40 C32 C33 C34 -8.0(9) . . . . ? N7 C33 C34 C39 113.6(5) . . . . ? C32 C33 C34 C39 -66.1(8) . . . . ? N7 C33 C34 C35 -61.5(6) . . . . ? C32 C33 C34 C35 118.8(6) . . . . ? C39 C34 C35 C36 0.9(8) . . . . ? C33 C34 C35 C36 176.2(5) . . . . ? C34 C35 C36 C37 -0.4(9) . . . . ? C35 C36 C37 C38 0.0(9) . . . . ? C36 C37 C38 C39 -0.2(9) . . . . ? C37 C38 C39 C34 0.8(9) . . . . ? C35 C34 C39 C38 -1.1(8) . . . . ? C33 C34 C39 C38 -176.2(5) . . . . ? C31 C32 C40 N8 -6.5(7) . . . . ? C33 C32 C40 N8 -177.9(5) . . . . ? C31 C32 C40 C41 172.8(5) . . . . ? C33 C32 C40 C41 1.4(8) . . . . ? N8 C40 C41 C42 -76.6(6) . . . . ? C32 C40 C41 C42 104.0(5) . . . . ? N9 C43 C44 C45 26.3(7) . . . . ? O4 C43 C44 C45 -157.7(4) . . . . ? N9 C43 C44 C48 -151.2(5) . . . . ? O4 C43 C44 C48 24.8(7) . . . . ? C48 C44 C45 C46 5.3(7) . . . . ? C43 C44 C45 C46 -172.3(4) . . . . ? C44 C45 C46 N10 0.3(8) . . . . ? N10 C47 C48 C44 2.8(8) . . . . ? C45 C44 C48 C47 -6.7(7) . . . . ? C43 C44 C48 C47 170.9(5) . . . . ? C54 C49 C50 C51 0.6(9) . . . . ? C49 C50 C51 C52 0.9(9) . . . . ? C50 C51 C52 C53 -1.3(10) . . . . ? C51 C52 C53 C54 0.0(10) . . . . ? C50 C49 C54 C53 -1.9(8) . . . . ? C50 C49 C54 N11 176.2(5) . . . . ? C52 C53 C54 C49 1.5(9) . . . . ? C52 C53 C54 N11 -176.6(5) . . . . ? O5 C55 C56 C57 177.9(5) . . . . ? N11 C55 C56 C57 -3.5(5) . . . . ? O5 C55 C56 C64 -8.7(8) . . . . ? N11 C55 C56 C64 169.8(4) . . . . ? C55 C56 C57 N12 3.5(5) . . . . ? C64 C56 C57 N12 -169.5(4) . . . . ? C55 C56 C57 C58 -171.2(5) . . . . ? C64 C56 C57 C58 15.8(9) . . . . ? N12 C57 C58 C63 91.3(6) . . . . ? C56 C57 C58 C63 -94.1(7) . . . . ? N12 C57 C58 C59 -84.0(6) . . . . ? C56 C57 C58 C59 90.6(7) . . . . ? C63 C58 C59 C60 0.9(8) . . . . ? C57 C58 C59 C60 176.4(5) . . . . ? C58 C59 C60 C61 -1.5(9) . . . . ? C59 C60 C61 C62 1.4(10) . . . . ? C60 C61 C62 C63 -0.7(9) . . . . ? C59 C58 C63 C62 -0.2(8) . . . . ? C57 C58 C63 C62 -175.6(5) . . . . ? C61 C62 C63 C58 0.2(9) . . . . ? C55 C56 C64 N13 6.7(7) . . . . ? C57 C56 C64 N13 178.3(4) . . . . ? C55 C56 C64 C65 -173.4(4) . . . . ? C57 C56 C64 C65 -1.7(7) . . . . ? N13 C64 C65 C66 87.5(5) . . . . ? C56 C64 C65 C66 -92.4(5) . . . . ? O6 C67 C68 C69 -161.6(4) . . . . ? N14 C67 C68 C69 17.7(6) . . . . ? O6 C67 C68 C72 17.2(6) . . . . ? N14 C67 C68 C72 -163.5(4) . . . . ? C72 C68 C69 C70 2.3(7) . . . . ? C67 C68 C69 C70 -178.9(4) . . . . ? C68 C69 C70 N15 -0.3(7) . . . . ? N15 C71 C72 C68 -0.2(7) . . . . ? C69 C68 C72 C71 -2.0(7) . . . . ? C67 C68 C72 C71 179.1(4) . . . . ? N16 C73 C74 C75 -0.4(10) . . . . ? C73 C74 C75 C76 -1.9(9) . . . . ? C73 C74 C75 C75 179.5(7) . . . 3_766 ? C74 C75 C76 C77 2.0(10) . . . . ? C75 C75 C76 C77 -179.4(7) 3_766 . . . ? C75 C76 C77 N16 0.3(12) . . . . ? O1 C7 N1 N2 177.4(4) . . . . ? C8 C7 N1 N2 -1.6(6) . . . . ? O1 C7 N1 C6 9.4(8) . . . . ? C8 C7 N1 C6 -169.7(5) . . . . ? C1 C6 N1 C7 -33.8(8) . . . . ? C5 C6 N1 C7 145.0(5) . . . . ? C1 C6 N1 N2 159.0(5) . . . . ? C5 C6 N1 N2 -22.2(7) . . . . ? C8 C9 N2 N1 -1.8(6) . . . . ? C10 C9 N2 N1 179.9(4) . . . . ? C7 N1 N2 C9 2.1(5) . . . . ? C6 N1 N2 C9 171.3(4) . . . . ? C8 C16 N3 N4 -176.4(4) . . . . ? C17 C16 N3 N4 0.8(6) . . . . ? C8 C16 N3 Zn1 5.6(6) . . . . ? C17 C16 N3 Zn1 -177.2(3) . . . . ? O1 Zn1 N3 C16 -10.3(4) . . . . ? N16 Zn1 N3 C16 -104.9(4) . . . . ? O4 Zn1 N3 C16 89.5(4) . . . . ? O2 Zn1 N3 C16 168.1(4) . . . . ? O1 Zn1 N3 N4 171.7(3) . . . . ? N16 Zn1 N3 N4 77.2(4) . . . . ? O4 Zn1 N3 N4 -88.5(3) . . . . ? O2 Zn1 N3 N4 -9.9(3) . . . . ? O2 C19 N4 N3 0.5(7) . . . . ? C20 C19 N4 N3 -179.3(4) . . . . ? C16 N3 N4 C19 -169.6(4) . . . . ? Zn1 N3 N4 C19 8.7(5) . . . . ? C21 C22 N5 C23 3.3(7) . . . . ? C21 C22 N5 Zn3 -172.2(4) . . . 4_565 ? C24 C23 N5 C22 -1.5(7) . . . . ? C24 C23 N5 Zn3 173.8(4) . . . 4_565 ? O3 C31 N6 N7 179.6(4) . . . . ? C32 C31 N6 N7 -1.6(5) . . . . ? O3 C31 N6 C30 -0.4(7) . . . . ? C32 C31 N6 C30 178.4(4) . . . . ? C25 C30 N6 C31 -44.7(7) . . . . ? C29 C30 N6 C31 136.5(5) . . . . ? C25 C30 N6 N7 135.2(5) . . . . ? C29 C30 N6 N7 -43.6(7) . . . . ? C32 C33 N7 N6 -0.5(5) . . . . ? C34 C33 N7 N6 179.7(4) . . . . ? C31 N6 N7 C33 1.3(5) . . . . ? C30 N6 N7 C33 -178.7(4) . . . . ? C32 C40 N8 N9 174.3(4) . . . . ? C41 C40 N8 N9 -5.1(6) . . . . ? C32 C40 N8 Zn2 -1.9(7) . . . . ? C41 C40 N8 Zn2 178.8(3) . . . . ? O3 Zn2 N8 C40 7.6(4) . . . . ? O4 Zn2 N8 C40 -173.4(5) . . . . ? N15 Zn2 N8 C40 110.2(4) 2_646 . . . ? O2 Zn2 N8 C40 -99.6(4) . . . . ? O3 Zn2 N8 N9 -168.5(3) . . . . ? O4 Zn2 N8 N9 10.6(3) . . . . ? N15 Zn2 N8 N9 -65.9(4) 2_646 . . . ? O2 Zn2 N8 N9 84.3(3) . . . . ? O4 C43 N9 N8 -2.5(7) . . . . ? C44 C43 N9 N8 173.1(4) . . . . ? C40 N8 N9 C43 175.1(4) . . . . ? Zn2 N8 N9 C43 -8.1(5) . . . . ? C48 C47 N10 C46 2.6(7) . . . . ? C48 C47 N10 Zn3 -175.2(4) . . . . ? C45 C46 N10 C47 -4.2(7) . . . . ? C45 C46 N10 Zn3 173.6(4) . . . . ? O5 Zn3 N10 C47 -161.5(4) . . . . ? N13 Zn3 N10 C47 -68.6(4) . . . . ? O6 Zn3 N10 C47 11.1(4) . . . . ? N5 Zn3 N10 C47 105.2(4) 4_666 . . . ? O5 Zn3 N10 C46 20.7(4) . . . . ? N13 Zn3 N10 C46 113.7(4) . . . . ? O6 Zn3 N10 C46 -166.6(4) . . . . ? N5 Zn3 N10 C46 -72.5(4) 4_666 . . . ? O5 C55 N11 N12 -178.7(4) . . . . ? C56 C55 N11 N12 2.6(5) . . . . ? O5 C55 N11 C54 14.4(7) . . . . ? C56 C55 N11 C54 -164.3(4) . . . . ? C49 C54 N11 C55 -40.7(7) . . . . ? C53 C54 N11 C55 137.4(5) . . . . ? C49 C54 N11 N12 153.2(5) . . . . ? C53 C54 N11 N12 -28.7(7) . . . . ? C56 C57 N12 N11 -2.0(5) . . . . ? C58 C57 N12 N11 173.7(4) . . . . ? C55 N11 N12 C57 -0.5(5) . . . . ? C54 N11 N12 C57 167.6(4) . . . . ? C56 C64 N13 N14 -172.5(4) . . . . ? C65 C64 N13 N14 7.5(6) . . . . ? C56 C64 N13 Zn3 1.4(6) . . . . ? C65 C64 N13 Zn3 -178.6(3) . . . . ? O5 Zn3 N13 C64 -5.8(4) . . . . ? N10 Zn3 N13 C64 -98.8(4) . . . . ? O6 Zn3 N13 C64 170.1(4) . . . . ? N5 Zn3 N13 C64 90.0(4) 4_666 . . . ? O5 Zn3 N13 N14 168.2(3) . . . . ? N10 Zn3 N13 N14 75.2(3) . . . . ? O6 Zn3 N13 N14 -15.8(3) . . . . ? N5 Zn3 N13 N14 -96.0(3) 4_666 . . . ? O6 C67 N14 N13 3.8(6) . . . . ? C68 C67 N14 N13 -175.5(4) . . . . ? C64 N13 N14 C67 -172.9(4) . . . . ? Zn3 N13 N14 C67 12.1(4) . . . . ? C69 C70 N15 C71 -1.9(7) . . . . ? C69 C70 N15 Zn2 157.5(4) . . . 2_656 ? C72 C71 N15 C70 2.1(7) . . . . ? C72 C71 N15 Zn2 -157.6(4) . . . 2_656 ? C74 C73 N16 C77 2.6(9) . . . . ? C74 C73 N16 Zn1 -173.5(5) . . . . ? C76 C77 N16 C73 -2.6(10) . . . . ? C76 C77 N16 Zn1 173.8(6) . . . . ? N3 Zn1 N16 C73 -112.2(5) . . . . ? O1 Zn1 N16 C73 152.1(5) . . . . ? O4 Zn1 N16 C73 52.9(5) . . . . ? O2 Zn1 N16 C73 -31.6(5) . . . . ? N3 Zn1 N16 C77 71.8(6) . . . . ? O1 Zn1 N16 C77 -24.0(5) . . . . ? O4 Zn1 N16 C77 -123.2(5) . . . . ? O2 Zn1 N16 C77 152.3(5) . . . . ? N1 C7 O1 Zn1 177.7(3) . . . . ? C8 C7 O1 Zn1 -3.5(8) . . . . ? N3 Zn1 O1 C7 8.5(4) . . . . ? N16 Zn1 O1 C7 146.5(4) . . . . ? O4 Zn1 O1 C7 -99.7(4) . . . . ? N4 C19 O2 Zn2 98.1(5) . . . . ? C20 C19 O2 Zn2 -82.1(4) . . . . ? N4 C19 O2 Zn1 -8.2(6) . . . . ? C20 C19 O2 Zn1 171.6(3) . . . . ? O3 Zn2 O2 C19 84.6(3) . . . . ? N8 Zn2 O2 C19 -177.1(3) . . . . ? O4 Zn2 O2 C19 -106.6(3) . . . . ? N15 Zn2 O2 C19 -12.6(3) 2_646 . . . ? O3 Zn2 O2 Zn1 -163.53(12) . . . . ? N8 Zn2 O2 Zn1 -65.18(16) . . . . ? O4 Zn2 O2 Zn1 5.32(12) . . . . ? N15 Zn2 O2 Zn1 99.32(14) 2_646 . . . ? N3 Zn1 O2 C19 9.2(3) . . . . ? N16 Zn1 O2 C19 -128.5(3) . . . . ? O4 Zn1 O2 C19 118.6(3) . . . . ? N3 Zn1 O2 Zn2 -114.88(15) . . . . ? N16 Zn1 O2 Zn2 107.46(16) . . . . ? O4 Zn1 O2 Zn2 -5.47(12) . . . . ? N6 C31 O3 Zn2 -178.8(3) . . . . ? C32 C31 O3 Zn2 2.7(8) . . . . ? N8 Zn2 O3 C31 -7.4(4) . . . . ? O4 Zn2 O3 C31 -11.5(8) . . . . ? N15 Zn2 O3 C31 -155.6(4) 2_646 . . . ? O2 Zn2 O3 C31 110.4(4) . . . . ? N9 C43 O4 Zn1 -102.3(5) . . . . ? C44 C43 O4 Zn1 82.1(4) . . . . ? N9 C43 O4 Zn2 11.3(6) . . . . ? C44 C43 O4 Zn2 -164.3(3) . . . . ? N3 Zn1 O4 C43 -159.0(3) . . . . ? O1 Zn1 O4 C43 -62.6(3) . . . . ? N16 Zn1 O4 C43 31.5(4) . . . . ? O2 Zn1 O4 C43 125.0(3) . . . . ? N3 Zn1 O4 Zn2 81.65(16) . . . . ? O1 Zn1 O4 Zn2 178.03(14) . . . . ? N16 Zn1 O4 Zn2 -87.90(17) . . . . ? O2 Zn1 O4 Zn2 5.58(12) . . . . ? O3 Zn2 O4 C43 -6.7(7) . . . . ? N8 Zn2 O4 C43 -11.0(3) . . . . ? N15 Zn2 O4 C43 137.5(3) 2_646 . . . ? O2 Zn2 O4 C43 -130.9(3) . . . . ? O3 Zn2 O4 Zn1 118.5(6) . . . . ? N8 Zn2 O4 Zn1 114.25(16) . . . . ? N15 Zn2 O4 Zn1 -97.30(15) 2_646 . . . ? O2 Zn2 O4 Zn1 -5.68(13) . . . . ? N11 C55 O5 Zn3 -176.9(3) . . . . ? C56 C55 O5 Zn3 1.5(7) . . . . ? N13 Zn3 O5 C55 4.3(3) . . . . ? N10 Zn3 O5 C55 115.6(3) . . . . ? O6 Zn3 O5 C55 -18.5(9) . . . . ? N5 Zn3 O5 C55 -134.4(3) 4_666 . . . ? N14 C67 O6 Zn3 -16.7(5) . . . . ? C68 C67 O6 Zn3 162.6(3) . . . . ? O5 Zn3 O6 C67 39.7(8) . . . . ? N13 Zn3 O6 C67 16.4(3) . . . . ? N10 Zn3 O6 C67 -94.2(3) . . . . ? N5 Zn3 O6 C67 155.6(3) 4_666 . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.862 _refine_diff_density_min -0.820 _refine_diff_density_rms 0.119