# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_address 'Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan' loop_ _publ_author_name Y.Inokuma S.Nishiguchi K.Ikemoto M.Fujita #TrackingRef 'comp_3.cif' _publ_contact_author 'Makoto Fujita' _publ_contact_author_email mfujita@appchem.t.u-tokyo.ac.jp data_pbca _database_code_depnum_ccdc_archive 'CCDC 838868' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H24 I6 N12 Zn3, C20 H14' _chemical_formula_sum 'C56 H38 I6 N12 O0 Zn3' _chemical_formula_weight 1836.56 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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_group_name_Hall '-P 2ac 2ab ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 27.574(3) _cell_length_b 13.8942(17) _cell_length_c 44.874(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17192(4) _cell_formula_units_Z 8 _cell_measurement_temperature 90(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 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7952 _exptl_absorpt_coefficient_mu 3.018 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5822 _exptl_absorpt_correction_T_max 0.7123 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area detector system' _diffrn_measurement_method omega_scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 171751 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 26.37 _reflns_number_total 17586 _reflns_number_gt 14315 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+895.4056P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17586 _refine_ls_number_parameters 877 _refine_ls_number_restraints 306 _refine_ls_R_factor_all 0.0939 _refine_ls_R_factor_gt 0.0804 _refine_ls_wR_factor_ref 0.2084 _refine_ls_wR_factor_gt 0.1978 _refine_ls_goodness_of_fit_ref 0.616 _refine_ls_restrained_S_all 0.614 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1X C 0.8249(9) 0.7425(16) 0.8094(4) 0.050(5) Uani 0.514(13) 1 d PDU A 1 C2X C 0.8640(9) 0.754(2) 0.7873(5) 0.068(7) Uani 0.514(13) 1 d PDU A 1 H2X H 0.8961 0.7360 0.7924 0.081 Uiso 0.514(13) 1 calc PR A 1 C3X C 0.8548(9) 0.791(2) 0.7592(6) 0.069(8) Uani 0.514(13) 1 d PDU A 1 H3X H 0.8808 0.8078 0.7464 0.083 Uiso 0.514(13) 1 calc PR A 1 C4X C 0.8083(10) 0.803(3) 0.7504(6) 0.067(9) Uani 0.514(13) 1 d PDU A 1 H4X H 0.8019 0.8219 0.7304 0.080 Uiso 0.514(13) 1 calc PR A 1 C5X C 0.7704(9) 0.789(2) 0.7692(5) 0.052(7) Uani 0.514(13) 1 d PDU A 1 H5X H 0.7383 0.8001 0.7622 0.063 Uiso 0.514(13) 1 calc PR A 1 C6X C 0.7773(8) 0.7585(19) 0.7995(4) 0.048(6) Uani 0.514(13) 1 d PDU A 1 C7X C 0.7393(8) 0.7383(19) 0.8210(5) 0.063(7) Uani 0.514(13) 1 d PDU A 1 C8X C 0.6921(9) 0.7459(16) 0.8111(4) 0.045(5) Uani 0.514(13) 1 d PDU A 1 H8X H 0.6861 0.7625 0.7909 0.054 Uiso 0.514(13) 1 calc PR A 1 C9X C 0.6524(7) 0.7296(16) 0.8304(5) 0.058(6) Uani 0.514(13) 1 d PDU A 1 C10X C 0.6650(8) 0.6964(16) 0.8588(4) 0.041(5) Uani 0.514(13) 1 d PDU A 1 H10X H 0.6396 0.6761 0.8716 0.049 Uiso 0.514(13) 1 calc PR A 1 C11X C 0.7133(8) 0.6910(19) 0.8698(5) 0.069(7) Uani 0.514(13) 1 d PDU A 1 H11X H 0.7200 0.6748 0.8900 0.083 Uiso 0.514(13) 1 calc PR A 1 C12X C 0.7515(7) 0.7113(19) 0.8488(5) 0.058(6) Uani 0.514(13) 1 d PDU A 1 C13X C 0.8000(8) 0.7034(17) 0.8596(5) 0.060(6) Uani 0.514(13) 1 d PDU A 1 C14X C 0.8126(8) 0.6838(19) 0.8881(5) 0.062(7) Uani 0.514(13) 1 d PDU A 1 H14X H 0.7867 0.6798 0.9020 0.075 Uiso 0.514(13) 1 calc PR A 1 C15X C 0.8585(8) 0.6688(18) 0.8994(5) 0.064(7) Uani 0.514(13) 1 d PDU A 1 H15X H 0.8642 0.6520 0.9196 0.077 Uiso 0.514(13) 1 calc PR A 1 C16X C 0.8970(8) 0.6808(16) 0.8781(5) 0.063(6) Uani 0.514(13) 1 d PDU A 1 H16X H 0.9297 0.6700 0.8838 0.076 Uiso 0.514(13) 1 calc PR A 1 C17X C 0.8862(7) 0.7076(14) 0.8496(4) 0.054(5) Uani 0.514(13) 1 d PDU A 1 H17X H 0.9124 0.7217 0.8366 0.064 Uiso 0.514(13) 1 calc PR A 1 C18X C 0.8382(7) 0.7158(16) 0.8382(4) 0.055(6) Uani 0.514(13) 1 d PDU A 1 C19X C 0.6041(10) 0.741(3) 0.8175(8) 0.090(10) Uani 0.514(13) 1 d PDU A 1 H19X H 0.6014 0.7672 0.7980 0.107 Uiso 0.514(13) 1 calc PR A 1 C20X C 0.563(2) 0.717(6) 0.8323(16) 0.25(3) Uani 0.514(13) 1 d PDU A 1 H20A H 0.5651 0.6908 0.8519 0.300 Uiso 0.514(13) 1 calc PR A 1 H20B H 0.5324 0.7254 0.8231 0.300 Uiso 0.514(13) 1 calc PR A 1 C1Y C 0.8002(9) 0.7400(15) 0.8121(4) 0.042(5) Uani 0.486(13) 1 d PDU A 2 C2Y C 0.8434(9) 0.752(2) 0.7961(5) 0.060(7) Uani 0.486(13) 1 d PDU A 2 H2Y H 0.8744 0.7418 0.8048 0.072 Uiso 0.486(13) 1 calc PR A 2 C3Y C 0.8376(11) 0.779(2) 0.7662(5) 0.063(7) Uani 0.486(13) 1 d PDU A 2 H3Y H 0.8669 0.7855 0.7553 0.075 Uiso 0.486(13) 1 calc PR A 2 C4Y C 0.7954(9) 0.798(3) 0.7500(7) 0.060(9) Uani 0.486(13) 1 d PDU A 2 H4Y H 0.7953 0.8204 0.7299 0.071 Uiso 0.486(13) 1 calc PR A 2 C5Y C 0.7534(11) 0.781(3) 0.7666(5) 0.060(8) Uani 0.486(13) 1 d PDU A 2 H5Y H 0.7226 0.7879 0.7574 0.072 Uiso 0.486(13) 1 calc PR A 2 C6Y C 0.7563(8) 0.7544(16) 0.7966(4) 0.039(5) Uani 0.486(13) 1 d PDU A 2 C7Y C 0.7168(8) 0.7419(18) 0.8158(5) 0.048(6) Uani 0.486(13) 1 d PDU A 2 C8Y C 0.6702(9) 0.749(2) 0.8034(6) 0.069(8) Uani 0.486(13) 1 d PDU A 2 H8Y H 0.6669 0.7697 0.7833 0.083 Uiso 0.486(13) 1 calc PR A 2 C9Y C 0.6283(10) 0.728(2) 0.8198(6) 0.073(8) Uani 0.486(13) 1 d PDU A 2 H9Y H 0.5972 0.7307 0.8108 0.087 Uiso 0.486(13) 1 calc PR A 2 C10Y C 0.6337(11) 0.701(3) 0.8498(7) 0.110(13) Uani 0.486(13) 1 d PDU A 2 H10Y H 0.6054 0.6926 0.8616 0.132 Uiso 0.486(13) 1 calc PR A 2 C11Y C 0.6792(10) 0.688(4) 0.8631(8) 0.100(16) Uani 0.486(13) 1 d PDU A 2 H11Y H 0.6816 0.6628 0.8828 0.120 Uiso 0.486(13) 1 calc PR A 2 C12Y C 0.7211(8) 0.7107(14) 0.8470(5) 0.050(5) Uani 0.486(13) 1 d PDU A 2 C13Y C 0.7671(8) 0.702(2) 0.8603(5) 0.060(7) Uani 0.486(13) 1 d PDU A 2 C14Y C 0.7682(9) 0.680(2) 0.8907(5) 0.075(8) Uani 0.486(13) 1 d PDU A 2 H14Y H 0.7398 0.6713 0.9024 0.090 Uiso 0.486(13) 1 calc PR A 2 C15Y C 0.8153(8) 0.673(2) 0.9021(6) 0.064(7) Uani 0.486(13) 1 d PDU A 2 H15Y H 0.8192 0.6606 0.9227 0.077 Uiso 0.486(13) 1 calc PR A 2 C16Y C 0.8572(9) 0.683(2) 0.8846(5) 0.070(8) Uani 0.486(13) 1 d PDU A 2 C17Y C 0.8504(8) 0.7043(16) 0.8544(5) 0.051(6) Uani 0.486(13) 1 d PDU A 2 H17Y H 0.8779 0.7133 0.8420 0.062 Uiso 0.486(13) 1 calc PR A 2 C18Y C 0.8040(8) 0.7128(18) 0.8421(5) 0.059(6) Uani 0.486(13) 1 d PDU A 2 C19Y C 0.8980(9) 0.674(2) 0.9021(7) 0.086(9) Uani 0.486(13) 1 d PDU A 2 H19Y H 0.8961 0.6733 0.9233 0.103 Uiso 0.486(13) 1 calc PR A 2 C20Y C 0.9431(11) 0.665(2) 0.8870(8) 0.089(10) Uani 0.486(13) 1 d PDU A 2 H20C H 0.9440 0.6657 0.8659 0.107 Uiso 0.486(13) 1 calc PR A 2 H20D H 0.9723 0.6586 0.8981 0.107 Uiso 0.486(13) 1 calc PR A 2 C1 C 0.8222(3) -0.0377(5) 0.84945(19) 0.0294(17) Uani 1 1 d . . . C2 C 0.8702(3) -0.0513(6) 0.86466(17) 0.0275(16) Uani 1 1 d . . . C3 C 0.9133(3) -0.0496(8) 0.8482(2) 0.042(2) Uani 1 1 d . . . H3 H 0.9133 -0.0384 0.8274 0.050 Uiso 1 1 calc R . . C4 C 0.9554(3) -0.0650(7) 0.8637(2) 0.0372(19) Uani 1 1 d . . . H4 H 0.9851 -0.0613 0.8530 0.045 Uiso 1 1 calc R . . C5 C 0.9167(3) -0.0859(6) 0.9077(2) 0.0352(19) Uani 1 1 d . . . H5 H 0.9173 -0.0974 0.9285 0.042 Uiso 1 1 calc R . . C6 C 0.8723(3) -0.0708(6) 0.8943(2) 0.0355(19) Uani 1 1 d . . . H6 H 0.8433 -0.0741 0.9057 0.043 Uiso 1 1 calc R . . C7 C 0.7407(3) -0.0389(5) 0.85146(17) 0.0248(15) Uani 1 1 d . . . C8 C 0.6948(3) -0.0580(6) 0.86770(18) 0.0285(16) Uani 1 1 d . . . C9 C 0.6504(3) -0.0435(6) 0.8537(2) 0.039(2) Uani 1 1 d . . . H9 H 0.6487 -0.0195 0.8339 0.046 Uiso 1 1 calc R . . C10 C 0.6085(3) -0.0655(7) 0.8696(2) 0.040(2) Uani 1 1 d . . . H10 H 0.5781 -0.0558 0.8601 0.048 Uiso 1 1 calc R . . C11 C 0.6519(3) -0.1103(6) 0.91045(19) 0.0347(18) Uani 1 1 d . . . H11 H 0.6523 -0.1328 0.9304 0.042 Uiso 1 1 calc R . . C12 C 0.6962(3) -0.0913(6) 0.89679(19) 0.0313(17) Uani 1 1 d . . . H12 H 0.7261 -0.1007 0.9070 0.038 Uiso 1 1 calc R . . C13 C 0.7780(3) -0.0005(5) 0.80833(19) 0.0311(17) Uani 1 1 d . . . C14 C 0.7753(3) 0.0281(5) 0.77653(17) 0.0293(17) Uani 1 1 d . . . C15 C 0.8145(3) 0.0562(6) 0.7604(2) 0.0352(18) Uani 1 1 d . . . H15 H 0.8458 0.0517 0.7691 0.042 Uiso 1 1 calc R . . C16 C 0.8101(3) 0.0906(7) 0.7322(2) 0.039(2) Uani 1 1 d . . . H16 H 0.8383 0.1102 0.7218 0.047 Uiso 1 1 calc R . . C17 C 0.7280(3) 0.0655(6) 0.7328(2) 0.0355(19) Uani 1 1 d . . . H17 H 0.6977 0.0647 0.7228 0.043 Uiso 1 1 calc R . . C18 C 0.7298(3) 0.0321(5) 0.76197(19) 0.0297(17) Uani 1 1 d . . . H18 H 0.7011 0.0124 0.7719 0.036 Uiso 1 1 calc R . . C19 C 1.1014(4) 0.3016(6) 0.9381(2) 0.036(2) Uani 1 1 d . . . C20 C 1.0877(3) 0.1998(6) 0.93235(18) 0.0296(17) Uani 1 1 d . . . C21 C 1.0910(4) 0.1568(6) 0.9060(2) 0.039(2) Uani 1 1 d . . . H21 H 1.1045 0.1909 0.8896 0.047 Uiso 1 1 calc R . . C22 C 1.0752(3) 0.0648(7) 0.9020(2) 0.039(2) Uani 1 1 d . . . H22 H 1.0803 0.0353 0.8831 0.047 Uiso 1 1 calc R . . C23 C 1.0479(4) 0.0580(6) 0.94916(18) 0.044(2) Uani 1 1 d . . . H23 H 1.0320 0.0236 0.9646 0.052 Uiso 1 1 calc R . . C24 C 1.0639(4) 0.1474(6) 0.9548(2) 0.047(3) Uani 1 1 d . . . H24 H 1.0591 0.1752 0.9739 0.056 Uiso 1 1 calc R . . C25 C 1.0947(3) 0.4391(6) 0.96420(19) 0.0340(18) Uani 1 1 d . . . C26 C 1.0784(3) 0.4911(6) 0.99121(17) 0.0290(17) Uani 1 1 d . . . C27 C 1.0573(4) 0.4423(6) 1.0147(2) 0.038(2) Uani 1 1 d . . . H27 H 1.0512 0.3752 1.0133 0.046 Uiso 1 1 calc R . . C28 C 1.0450(4) 0.4921(7) 1.0406(2) 0.047(2) Uani 1 1 d . . . H28 H 1.0314 0.4578 1.0569 0.056 Uiso 1 1 calc R . . C29 C 1.0694(4) 0.6354(7) 1.0191(2) 0.042(2) Uani 1 1 d . . . H29 H 1.0719 0.7035 1.0202 0.050 Uiso 1 1 calc R . . C30 C 1.0837(4) 0.5897(7) 0.9931(2) 0.045(2) Uani 1 1 d . . . H30 H 1.0968 0.6254 0.9769 0.054 Uiso 1 1 calc R . . C31 C 1.1357(3) 0.4378(6) 0.9203(2) 0.038(2) Uani 1 1 d . . . C32 C 1.1602(3) 0.4923(6) 0.89674(17) 0.0322(18) Uani 1 1 d . . . C33 C 1.1594(4) 0.5918(6) 0.8962(2) 0.052(3) Uani 1 1 d . . . H33 H 1.1431 0.6264 0.9115 0.062 Uiso 1 1 calc R . . C34 C 1.1822(4) 0.6405(7) 0.8735(2) 0.047(2) Uani 1 1 d . . . H34 H 1.1812 0.7088 0.8735 0.056 Uiso 1 1 calc R . . C35 C 1.2048(4) 0.5011(7) 0.8512(2) 0.049(2) Uani 1 1 d . . . H35 H 1.2189 0.4688 0.8346 0.059 Uiso 1 1 calc R . . C36 C 1.1843(5) 0.4441(7) 0.8740(2) 0.055(3) Uani 1 1 d . . . H36 H 1.1868 0.3759 0.8737 0.066 Uiso 1 1 calc R . . I1 I 1.06187(3) 0.83002(5) 1.07709(2) 0.0702(3) Uani 1 1 d . . . I2 I 0.97823(3) 0.57865(11) 1.11487(3) 0.1060(5) Uani 1 1 d . . . I3 I 1.07515(3) -0.19941(6) 0.87601(2) 0.0675(2) Uani 1 1 d . . . I4 I 1.00417(3) -0.19371(4) 0.964785(15) 0.04604(17) Uani 1 1 d . . . I5 I 0.80588(3) 0.33247(5) 0.687779(17) 0.04905(18) Uani 1 1 d . . . I6 I 0.66896(3) 0.18598(6) 0.666677(19) 0.0623(2) Uani 1 1 d . . . N1 N 1.2058(3) 0.5959(5) 0.85112(16) 0.0394(18) Uani 1 1 d . . . N2 N 1.0521(3) 0.5877(5) 1.04310(17) 0.0356(16) Uani 1 1 d . . . N3 N 1.0534(3) 0.0154(5) 0.92270(15) 0.0325(15) Uani 1 1 d . . . N4 N 1.1191(3) 0.4898(5) 0.94372(16) 0.0366(17) Uani 1 1 d . . . N5 N 1.1298(3) 0.3437(5) 0.91701(17) 0.0394(17) Uani 1 1 d . . . N6 N 1.0842(3) 0.3464(6) 0.96187(15) 0.0393(18) Uani 1 1 d . . . N7 N 0.9576(3) -0.0852(5) 0.89350(17) 0.0356(16) Uani 1 1 d . . . N8 N 0.6086(2) -0.0990(5) 0.89724(16) 0.0326(15) Uani 1 1 d . . . N9 N 0.7657(3) 0.0978(5) 0.71855(15) 0.0310(15) Uani 1 1 d . . . N10 N 0.7829(2) -0.0504(4) 0.86568(15) 0.0259(13) Uani 1 1 d . . . N11 N 0.8225(2) -0.0138(5) 0.81963(14) 0.0277(14) Uani 1 1 d . . . N12 N 0.7366(3) -0.0146(5) 0.82213(14) 0.0303(15) Uani 1 1 d . . . Zn1 Zn 1.04587(4) 0.65183(8) 1.08412(3) 0.0406(3) Uani 1 1 d . . . Zn2 Zn 1.02245(4) -0.11702(7) 0.91404(2) 0.0311(2) Uani 1 1 d . . . Zn3 Zn 0.75854(4) 0.17576(7) 0.68001(2) 0.0351(2) 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 C1X 0.055(9) 0.038(8) 0.057(9) -0.021(7) 0.014(8) -0.003(8) C2X 0.072(10) 0.059(10) 0.073(10) -0.011(8) -0.003(8) -0.006(8) C3X 0.069(11) 0.057(10) 0.081(11) -0.014(8) 0.014(9) 0.003(8) C4X 0.075(12) 0.056(12) 0.069(12) -0.012(8) 0.004(9) 0.004(9) C5X 0.056(10) 0.041(9) 0.060(10) -0.004(7) -0.006(8) 0.002(8) C6X 0.045(9) 0.046(9) 0.053(9) -0.007(7) -0.004(8) 0.000(8) C7X 0.066(10) 0.049(9) 0.074(10) -0.010(8) -0.007(8) 0.001(8) C8X 0.048(9) 0.037(8) 0.051(8) -0.012(7) -0.016(7) 0.008(8) C9X 0.067(9) 0.040(8) 0.067(9) -0.014(7) -0.011(8) 0.014(7) C10X 0.043(8) 0.035(8) 0.043(8) -0.021(6) -0.004(7) 0.005(7) C11X 0.069(10) 0.063(10) 0.075(10) -0.006(8) -0.004(8) 0.011(8) C12X 0.064(10) 0.048(9) 0.062(9) -0.006(8) -0.014(8) 0.002(8) C13X 0.064(10) 0.046(9) 0.069(10) -0.015(8) -0.003(8) 0.003(8) C14X 0.072(10) 0.046(9) 0.069(10) -0.011(8) -0.006(8) 0.002(8) C15X 0.078(10) 0.045(9) 0.068(10) -0.009(8) -0.003(8) 0.006(8) C16X 0.071(10) 0.046(9) 0.073(10) -0.011(8) -0.007(8) 0.002(8) C17X 0.065(9) 0.029(7) 0.067(9) -0.016(7) 0.003(8) 0.004(7) C18X 0.061(9) 0.046(8) 0.059(9) -0.014(8) 0.000(8) -0.007(7) C19X 0.092(13) 0.085(12) 0.091(12) -0.011(9) -0.003(9) -0.006(9) C20X 0.25(3) 0.25(3) 0.25(3) 0.0000(10) 0.0000(10) 0.0000(10) C1Y 0.050(9) 0.026(7) 0.052(9) -0.018(7) 0.001(8) 0.007(7) C2Y 0.061(10) 0.051(9) 0.067(10) -0.002(8) 0.009(8) -0.002(8) C3Y 0.070(11) 0.048(10) 0.070(11) -0.005(8) 0.000(9) 0.001(8) C4Y 0.064(11) 0.044(11) 0.071(12) -0.010(8) 0.004(9) -0.001(9) C5Y 0.063(11) 0.055(11) 0.063(11) -0.009(8) -0.001(8) 0.008(9) C6Y 0.039(9) 0.028(7) 0.050(9) -0.015(7) 0.001(7) 0.003(7) C7Y 0.047(10) 0.040(8) 0.055(9) -0.019(7) -0.002(8) 0.007(8) C8Y 0.070(11) 0.061(10) 0.075(11) -0.011(8) 0.000(9) -0.004(9) C9Y 0.072(11) 0.065(11) 0.081(11) -0.015(9) -0.002(9) 0.007(9) C10Y 0.116(15) 0.105(15) 0.108(15) -0.001(9) -0.002(10) 0.003(10) C11Y 0.101(18) 0.095(18) 0.105(18) -0.016(9) -0.003(10) -0.005(10) C12Y 0.065(9) 0.023(7) 0.062(9) -0.005(7) 0.012(8) 0.010(7) C13Y 0.061(10) 0.052(9) 0.068(10) -0.024(8) 0.002(8) 0.000(8) C14Y 0.082(11) 0.065(11) 0.078(11) -0.001(8) -0.009(9) 0.007(8) C15Y 0.076(11) 0.054(10) 0.063(10) 0.000(8) -0.006(8) 0.001(8) C16Y 0.085(11) 0.051(10) 0.075(11) -0.008(9) -0.006(9) -0.002(8) C17Y 0.059(9) 0.039(8) 0.056(9) -0.007(7) 0.004(8) -0.007(7) C18Y 0.071(10) 0.042(9) 0.065(10) -0.005(8) 0.008(8) 0.001(8) C19Y 0.094(12) 0.074(12) 0.090(12) -0.001(9) -0.011(9) -0.004(9) C20Y 0.090(12) 0.084(12) 0.095(12) -0.011(9) -0.012(9) -0.011(9) C1 0.031(4) 0.014(3) 0.043(5) -0.007(3) -0.003(4) 0.002(3) C2 0.025(4) 0.029(4) 0.029(4) -0.008(3) 0.003(3) -0.009(3) C3 0.037(5) 0.057(6) 0.030(4) -0.003(4) -0.001(4) -0.007(4) C4 0.031(4) 0.047(5) 0.034(4) -0.001(4) 0.012(4) -0.007(4) C5 0.037(5) 0.032(4) 0.037(4) 0.006(4) -0.008(4) -0.007(4) C6 0.020(4) 0.037(5) 0.049(5) 0.005(4) 0.003(4) -0.001(3) C7 0.026(4) 0.019(3) 0.030(4) -0.008(3) -0.001(3) 0.001(3) C8 0.029(4) 0.027(4) 0.029(4) -0.004(3) -0.001(3) -0.003(3) C9 0.046(5) 0.029(4) 0.040(5) -0.010(4) 0.001(4) -0.001(4) C10 0.029(4) 0.046(5) 0.046(5) -0.026(4) -0.007(4) 0.000(4) C11 0.041(5) 0.036(4) 0.027(4) -0.010(3) -0.006(4) 0.001(4) C12 0.028(4) 0.030(4) 0.036(4) -0.008(3) 0.003(3) -0.004(3) C13 0.044(5) 0.015(3) 0.035(4) 0.002(3) 0.003(4) -0.005(3) C14 0.041(5) 0.020(4) 0.026(4) -0.008(3) -0.004(3) 0.001(3) C15 0.033(4) 0.037(5) 0.036(4) 0.000(4) 0.003(4) 0.005(4) C16 0.040(5) 0.045(5) 0.033(4) 0.008(4) 0.007(4) 0.002(4) C17 0.049(5) 0.018(4) 0.040(5) -0.002(3) -0.012(4) -0.001(3) C18 0.030(4) 0.019(3) 0.041(4) -0.008(3) 0.006(3) -0.002(3) C19 0.052(5) 0.022(4) 0.035(4) 0.009(3) -0.013(4) -0.006(4) C20 0.034(4) 0.023(4) 0.032(4) 0.005(3) -0.004(3) -0.001(3) C21 0.056(6) 0.017(4) 0.044(5) 0.007(3) 0.020(4) -0.005(4) C22 0.039(5) 0.043(5) 0.035(4) 0.000(4) 0.011(4) -0.010(4) C23 0.086(7) 0.027(4) 0.018(4) 0.000(3) -0.003(4) -0.017(5) C24 0.081(7) 0.025(4) 0.034(5) -0.001(4) -0.005(5) -0.019(5) C25 0.042(5) 0.027(4) 0.033(4) -0.005(3) -0.009(4) -0.010(4) C26 0.033(4) 0.028(4) 0.026(4) 0.001(3) -0.005(3) -0.012(3) C27 0.053(5) 0.024(4) 0.037(5) 0.006(3) -0.002(4) -0.007(4) C28 0.051(6) 0.033(5) 0.057(6) 0.003(4) -0.006(5) -0.001(4) C29 0.065(6) 0.030(4) 0.030(4) 0.007(4) -0.005(4) 0.000(4) C30 0.062(6) 0.028(4) 0.044(5) 0.009(4) -0.002(5) -0.002(4) C31 0.042(5) 0.031(4) 0.042(5) 0.008(4) -0.007(4) -0.003(4) C32 0.050(5) 0.026(4) 0.020(4) -0.002(3) 0.000(3) -0.004(4) C33 0.085(8) 0.020(4) 0.052(6) 0.004(4) 0.022(6) 0.002(5) C34 0.066(7) 0.026(4) 0.050(6) 0.000(4) 0.028(5) -0.007(4) C35 0.079(7) 0.028(4) 0.040(5) 0.000(4) 0.003(5) -0.004(5) C36 0.102(9) 0.020(4) 0.042(5) -0.009(4) 0.015(6) -0.007(5) I1 0.0766(6) 0.0344(4) 0.0996(7) -0.0156(4) -0.0030(5) 0.0157(3) I2 0.0461(5) 0.1585(12) 0.1135(9) 0.0433(8) -0.0038(5) 0.0068(6) I3 0.0714(5) 0.0583(5) 0.0727(5) -0.0100(4) 0.0213(4) 0.0187(4) I4 0.0557(4) 0.0355(3) 0.0470(3) 0.0187(3) -0.0004(3) -0.0039(3) I5 0.0537(4) 0.0304(3) 0.0630(4) -0.0099(3) 0.0013(3) -0.0001(3) I6 0.0575(4) 0.0640(5) 0.0653(5) 0.0139(4) -0.0249(4) 0.0001(4) N1 0.065(5) 0.027(4) 0.026(3) 0.000(3) 0.004(3) -0.002(3) N2 0.034(4) 0.033(4) 0.040(4) -0.001(3) -0.009(3) 0.002(3) N3 0.040(4) 0.027(3) 0.031(3) 0.007(3) 0.007(3) 0.004(3) N4 0.050(4) 0.023(3) 0.037(4) 0.005(3) -0.001(3) -0.013(3) N5 0.055(5) 0.026(4) 0.036(4) 0.002(3) -0.007(4) -0.005(3) N6 0.057(5) 0.038(4) 0.023(3) 0.005(3) -0.006(3) -0.012(4) N7 0.032(4) 0.028(4) 0.047(4) -0.002(3) -0.009(3) -0.005(3) N8 0.029(3) 0.033(4) 0.036(4) -0.015(3) 0.000(3) 0.000(3) N9 0.040(4) 0.024(3) 0.029(3) -0.009(3) -0.002(3) 0.004(3) N10 0.026(3) 0.018(3) 0.034(3) -0.006(3) -0.004(3) -0.002(2) N11 0.032(3) 0.028(3) 0.023(3) -0.007(3) 0.003(3) 0.009(3) N12 0.044(4) 0.021(3) 0.025(3) -0.006(3) -0.011(3) -0.003(3) Zn1 0.0346(5) 0.0386(6) 0.0486(6) -0.0065(5) -0.0030(5) 0.0086(4) Zn2 0.0312(5) 0.0258(5) 0.0364(5) 0.0023(4) 0.0001(4) -0.0018(4) Zn3 0.0465(6) 0.0269(5) 0.0319(5) -0.0018(4) -0.0037(4) 0.0061(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 C1X C6X 1.40(3) . ? C1X C18X 1.39(2) . ? C1X C2X 1.47(2) . ? C2X C3X 1.38(3) . ? C2X H2X 0.9500 . ? C3X C4X 1.35(3) . ? C3X H3X 0.9500 . ? C4X C5X 1.36(3) . ? C4X H4X 0.9500 . ? C5X C6X 1.43(2) . ? C5X H5X 0.9500 . ? C6X C7X 1.45(2) . ? C7X C12X 1.35(3) . ? C7X C8X 1.38(2) . ? C8X C9X 1.41(2) . ? C8X H8X 0.9500 . ? C9X C10X 1.40(2) . ? C9X C19X 1.460(18) . ? C10X C11X 1.42(3) . ? C10X H10X 0.9500 . ? C11X C12X 1.44(3) . ? C11X H11X 0.9500 . ? C12X C13X 1.43(2) . ? C13X C14X 1.35(3) . ? C13X C18X 1.43(3) . ? C14X C15X 1.38(3) . ? C14X H14X 0.9500 . ? C15X C16X 1.44(3) . ? C15X H15X 0.9500 . ? C16X C17X 1.36(2) . ? C16X H16X 0.9500 . ? C17X C18X 1.43(2) . ? C17X H17X 0.9500 . ? C19X C20X 1.36(2) . ? C19X H19X 0.9500 . ? C20X H20A 0.9500 . ? C20X H20B 0.9500 . ? C1Y C6Y 1.41(3) . ? C1Y C18Y 1.401(10) . ? C1Y C2Y 1.401(10) . ? C2Y C3Y 1.402(10) . ? C2Y H2Y 0.9500 . ? C3Y C4Y 1.399(10) . ? C3Y H3Y 0.9500 . ? C4Y C5Y 1.397(10) . ? C4Y H4Y 0.9500 . ? C5Y C6Y 1.399(10) . ? C5Y H5Y 0.9500 . ? C6Y C7Y 1.400(10) . ? C7Y C12Y 1.47(3) . ? C7Y C8Y 1.404(10) . ? C8Y C9Y 1.400(10) . ? C8Y H8Y 0.9500 . ? C9Y C10Y 1.405(10) . ? C9Y H9Y 0.9500 . ? C10Y C11Y 1.403(10) . ? C10Y H10Y 0.9500 . ? C11Y C12Y 1.401(10) . ? C11Y H11Y 0.9500 . ? C12Y C13Y 1.407(10) . ? C13Y C18Y 1.31(3) . ? C13Y C14Y 1.398(10) . ? C14Y C15Y 1.401(10) . ? C14Y H14Y 0.9500 . ? C15Y C16Y 1.400(10) . ? C15Y H15Y 0.9500 . ? C16Y C19Y 1.378(18) . ? C16Y C17Y 1.401(10) . ? C17Y C18Y 1.400(10) . ? C17Y H17Y 0.9500 . ? C19Y C20Y 1.421(19) . ? C19Y H19Y 0.9500 . ? C20Y H20C 0.9500 . ? C20Y H20D 0.9500 . ? C1 N10 1.317(11) . ? C1 N11 1.379(11) . ? C1 C2 1.502(11) . ? C2 C6 1.359(12) . ? C2 C3 1.397(12) . ? C3 C4 1.371(13) . ? C3 H3 0.9500 . ? C4 N7 1.367(12) . ? C4 H4 0.9500 . ? C5 N7 1.295(12) . ? C5 C6 1.379(12) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 N10 1.339(10) . ? C7 N12 1.363(10) . ? C7 C8 1.483(11) . ? C8 C12 1.386(12) . ? C8 C9 1.391(12) . ? C9 C10 1.391(13) . ? C9 H9 0.9500 . ? C10 N8 1.325(13) . ? C10 H10 0.9500 . ? C11 N8 1.342(11) . ? C11 C12 1.394(12) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 N12 1.314(11) . ? C13 N11 1.341(11) . ? C13 C14 1.483(11) . ? C14 C15 1.359(12) . ? C14 C18 1.415(12) . ? C15 C16 1.357(12) . ? C15 H15 0.9500 . ? C16 N9 1.373(12) . ? C16 H16 0.9500 . ? C17 N9 1.300(12) . ? C17 C18 1.389(12) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 N6 1.325(12) . ? C19 N5 1.359(12) . ? C19 C20 1.486(11) . ? C20 C21 1.329(12) . ? C20 C24 1.404(12) . ? C21 C22 1.362(12) . ? C21 H21 0.9500 . ? C22 N3 1.304(11) . ? C22 H22 0.9500 . ? C23 N3 1.335(11) . ? C23 C24 1.342(12) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 N6 1.323(11) . ? C25 N4 1.340(11) . ? C25 C26 1.481(12) . ? C26 C30 1.381(12) . ? C26 C27 1.383(12) . ? C27 C28 1.393(14) . ? C27 H27 0.9500 . ? C28 N2 1.347(12) . ? C28 H28 0.9500 . ? C29 N2 1.350(12) . ? C29 C30 1.387(14) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 N4 1.354(12) . ? C31 N5 1.327(11) . ? C31 C32 1.467(12) . ? C32 C36 1.391(13) . ? C32 C33 1.383(12) . ? C33 C34 1.377(13) . ? C33 H33 0.9500 . ? C34 N1 1.346(12) . ? C34 H34 0.9500 . ? C35 N1 1.316(12) . ? C35 C36 1.412(14) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? I1 Zn1 2.5346(14) . ? I2 Zn1 2.5330(17) . ? I3 Zn2 2.5167(13) . ? I4 Zn2 2.5639(12) . ? I5 Zn3 2.5625(12) . ? I6 Zn3 2.5456(13) . ? N1 Zn3 2.038(7) 3_756 ? N2 Zn1 2.052(8) . ? N3 Zn2 2.065(7) . ? N7 Zn2 2.061(7) . ? N8 Zn1 2.056(7) 4_457 ? N9 Zn3 2.050(7) . ? Zn1 N8 2.056(7) 4_557 ? Zn3 N1 2.038(7) 3_746 ? 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 C6X C1X C18X 125.6(18) . . ? C6X C1X C2X 116.9(16) . . ? C18X C1X C2X 117(2) . . ? C3X C2X C1X 121(2) . . ? C3X C2X H2X 119.3 . . ? C1X C2X H2X 119.3 . . ? C2X C3X C4X 119(2) . . ? C2X C3X H3X 120.4 . . ? C4X C3X H3X 120.4 . . ? C5X C4X C3X 122(2) . . ? C5X C4X H4X 119.1 . . ? C3X C4X H4X 119.1 . . ? C4X C5X C6X 122(2) . . ? C4X C5X H5X 119.0 . . ? C6X C5X H5X 119.0 . . ? C1X C6X C7X 115.7(17) . . ? C1X C6X C5X 118.1(17) . . ? C7X C6X C5X 126(2) . . ? C12X C7X C8X 123.7(18) . . ? C12X C7X C6X 119.3(18) . . ? C8X C7X C6X 117(2) . . ? C7X C8X C9X 121.5(18) . . ? C7X C8X H8X 119.2 . . ? C9X C8X H8X 119.2 . . ? C10X C9X C8X 114.7(16) . . ? C10X C9X C19X 129(2) . . ? C8X C9X C19X 116(2) . . ? C11X C10X C9X 124.6(18) . . ? C11X C10X H10X 117.7 . . ? C9X C10X H10X 117.7 . . ? C12X C11X C10X 116.5(18) . . ? C12X C11X H11X 121.7 . . ? C10X C11X H11X 121.7 . . ? C7X C12X C11X 118.5(17) . . ? C7X C12X C13X 124.8(18) . . ? C11X C12X C13X 116.7(19) . . ? C14X C13X C12X 125(2) . . ? C14X C13X C18X 117.9(18) . . ? C12X C13X C18X 116.8(17) . . ? C13X C14X C15X 128(2) . . ? C13X C14X H14X 116.1 . . ? C15X C14X H14X 116.1 . . ? C14X C15X C16X 114.6(19) . . ? C14X C15X H15X 122.7 . . ? C16X C15X H15X 122.7 . . ? C17X C16X C15X 119.5(19) . . ? C17X C16X H16X 120.2 . . ? C15X C16X H16X 120.2 . . ? C16X C17X C18X 124.2(19) . . ? C16X C17X H17X 117.9 . . ? C18X C17X H17X 117.9 . . ? C1X C18X C17X 127(2) . . ? C1X C18X C13X 117.4(17) . . ? C17X C18X C13X 115.5(16) . . ? C20X C19X C9X 122(5) . . ? C20X C19X H19X 118.8 . . ? C9X C19X H19X 118.8 . . ? C19X C20X H20A 120.0 . . ? C19X C20X H20B 120.0 . . ? H20A C20X H20B 120.0 . . ? C6Y C1Y C18Y 125(2) . . ? C6Y C1Y C2Y 117.5(18) . . ? C18Y C1Y C2Y 117(2) . . ? C1Y C2Y C3Y 115(2) . . ? C1Y C2Y H2Y 122.5 . . ? C3Y C2Y H2Y 122.5 . . ? C4Y C3Y C2Y 130(3) . . ? C4Y C3Y H3Y 114.9 . . ? C2Y C3Y H3Y 114.9 . . ? C5Y C4Y C3Y 112(3) . . ? C5Y C4Y H4Y 123.9 . . ? C3Y C4Y H4Y 123.9 . . ? C4Y C5Y C6Y 121(3) . . ? C4Y C5Y H5Y 119.6 . . ? C6Y C5Y H5Y 119.6 . . ? C1Y C6Y C7Y 110.3(19) . . ? C1Y C6Y C5Y 124(2) . . ? C7Y C6Y C5Y 126(2) . . ? C12Y C7Y C6Y 124(2) . . ? C12Y C7Y C8Y 118.2(19) . . ? C6Y C7Y C8Y 117(2) . . ? C9Y C8Y C7Y 122(2) . . ? C9Y C8Y H8Y 119.0 . . ? C7Y C8Y H8Y 119.0 . . ? C8Y C9Y C10Y 118(2) . . ? C8Y C9Y H9Y 120.9 . . ? C10Y C9Y H9Y 120.9 . . ? C11Y C10Y C9Y 123(3) . . ? C11Y C10Y H10Y 118.7 . . ? C9Y C10Y H10Y 118.7 . . ? C12Y C11Y C10Y 119(3) . . ? C12Y C11Y H11Y 120.5 . . ? C10Y C11Y H11Y 120.5 . . ? C7Y C12Y C13Y 120(2) . . ? C7Y C12Y C11Y 119(2) . . ? C13Y C12Y C11Y 120(2) . . ? C18Y C13Y C14Y 128(2) . . ? C18Y C13Y C12Y 115(2) . . ? C14Y C13Y C12Y 117(2) . . ? C13Y C14Y C15Y 113(2) . . ? C13Y C14Y H14Y 123.5 . . ? C15Y C14Y H14Y 123.5 . . ? C16Y C15Y C14Y 124(3) . . ? C16Y C15Y H15Y 118.1 . . ? C14Y C15Y H15Y 118.1 . . ? C19Y C16Y C15Y 110(2) . . ? C19Y C16Y C17Y 133(2) . . ? C15Y C16Y C17Y 117(2) . . ? C16Y C17Y C18Y 122(2) . . ? C16Y C17Y H17Y 119.2 . . ? C18Y C17Y H17Y 119.2 . . ? C13Y C18Y C1Y 125(2) . . ? C13Y C18Y C17Y 116.8(19) . . ? C1Y C18Y C17Y 118(2) . . ? C16Y C19Y C20Y 117(3) . . ? C16Y C19Y H19Y 121.6 . . ? C20Y C19Y H19Y 121.6 . . ? C19Y C20Y H20C 120.0 . . ? C19Y C20Y H20D 120.0 . . ? H20C C20Y H20D 120.0 . . ? N10 C1 N11 125.0(7) . . ? N10 C1 C2 117.2(7) . . ? N11 C1 C2 117.8(7) . . ? C6 C2 C3 119.0(8) . . ? C6 C2 C1 120.5(7) . . ? C3 C2 C1 120.5(7) . . ? C4 C3 C2 116.7(8) . . ? C4 C3 H3 121.6 . . ? C2 C3 H3 121.6 . . ? N7 C4 C3 124.3(8) . . ? N7 C4 H4 117.8 . . ? C3 C4 H4 117.8 . . ? N7 C5 C6 123.9(8) . . ? N7 C5 H5 118.0 . . ? C6 C5 H5 118.0 . . ? C2 C6 C5 119.6(8) . . ? C2 C6 H6 120.2 . . ? C5 C6 H6 120.2 . . ? N10 C7 N12 124.2(7) . . ? N10 C7 C8 119.1(7) . . ? N12 C7 C8 116.6(7) . . ? C12 C8 C9 120.0(8) . . ? C12 C8 C7 119.9(7) . . ? C9 C8 C7 120.1(8) . . ? C8 C9 C10 117.8(9) . . ? C8 C9 H9 121.1 . . ? C10 C9 H9 121.1 . . ? N8 C10 C9 123.9(8) . . ? N8 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? N8 C11 C12 124.4(8) . . ? N8 C11 H11 117.8 . . ? C12 C11 H11 117.8 . . ? C8 C12 C11 116.9(8) . . ? C8 C12 H12 121.5 . . ? C11 C12 H12 121.5 . . ? N12 C13 N11 126.6(7) . . ? N12 C13 C14 116.7(8) . . ? N11 C13 C14 116.6(7) . . ? C15 C14 C18 116.6(8) . . ? C15 C14 C13 123.3(8) . . ? C18 C14 C13 120.0(8) . . ? C14 C15 C16 121.8(9) . . ? C14 C15 H15 119.1 . . ? C16 C15 H15 119.1 . . ? N9 C16 C15 121.4(8) . . ? N9 C16 H16 119.3 . . ? C15 C16 H16 119.3 . . ? N9 C17 C18 123.5(8) . . ? N9 C17 H17 118.3 . . ? C18 C17 H17 118.3 . . ? C17 C18 C14 118.6(8) . . ? C17 C18 H18 120.7 . . ? C14 C18 H18 120.7 . . ? N6 C19 N5 124.3(8) . . ? N6 C19 C20 119.7(8) . . ? N5 C19 C20 115.9(8) . . ? C21 C20 C24 115.9(8) . . ? C21 C20 C19 124.2(8) . . ? C24 C20 C19 119.3(8) . . ? C20 C21 C22 121.1(8) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? N3 C22 C21 123.2(9) . . ? N3 C22 H22 118.4 . . ? C21 C22 H22 118.4 . . ? N3 C23 C24 122.7(9) . . ? N3 C23 H23 118.7 . . ? C24 C23 H23 118.7 . . ? C23 C24 C20 119.9(9) . . ? C23 C24 H24 120.0 . . ? C20 C24 H24 120.0 . . ? N6 C25 N4 124.5(8) . . ? N6 C25 C26 118.3(8) . . ? N4 C25 C26 117.2(7) . . ? C30 C26 C27 119.0(8) . . ? C30 C26 C25 120.1(8) . . ? C27 C26 C25 120.9(7) . . ? C28 C27 C26 119.7(8) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? N2 C28 C27 121.6(10) . . ? N2 C28 H28 119.2 . . ? C27 C28 H28 119.2 . . ? N2 C29 C30 123.1(9) . . ? N2 C29 H29 118.4 . . ? C30 C29 H29 118.4 . . ? C26 C30 C29 118.4(9) . . ? C26 C30 H30 120.8 . . ? C29 C30 H30 120.8 . . ? N4 C31 N5 124.9(8) . . ? N4 C31 C32 116.1(8) . . ? N5 C31 C32 119.0(9) . . ? C36 C32 C33 118.5(8) . . ? C36 C32 C31 120.2(8) . . ? C33 C32 C31 121.3(8) . . ? C34 C33 C32 119.8(9) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? N1 C34 C33 123.1(9) . . ? N1 C34 H34 118.4 . . ? C33 C34 H34 118.4 . . ? N1 C35 C36 124.8(9) . . ? N1 C35 H35 117.6 . . ? C36 C35 H35 117.6 . . ? C32 C36 C35 117.0(8) . . ? C32 C36 H36 121.5 . . ? C35 C36 H36 121.5 . . ? C35 N1 C34 116.7(8) . . ? C35 N1 Zn3 123.7(7) . 3_756 ? C34 N1 Zn3 119.5(6) . 3_756 ? C29 N2 C28 118.0(9) . . ? C29 N2 Zn1 122.0(6) . . ? C28 N2 Zn1 119.4(7) . . ? C22 N3 C23 117.0(8) . . ? C22 N3 Zn2 121.7(6) . . ? C23 N3 Zn2 121.0(6) . . ? C31 N4 C25 114.9(7) . . ? C31 N5 C19 114.6(8) . . ? C19 N6 C25 116.3(8) . . ? C5 N7 C4 116.4(7) . . ? C5 N7 Zn2 122.3(6) . . ? C4 N7 Zn2 121.2(6) . . ? C10 N8 C11 117.1(8) . . ? C10 N8 Zn1 120.4(6) . 4_457 ? C11 N8 Zn1 121.8(6) . 4_457 ? C17 N9 C16 117.8(7) . . ? C17 N9 Zn3 121.4(6) . . ? C16 N9 Zn3 120.1(6) . . ? C1 N10 C7 115.9(7) . . ? C13 N11 C1 113.3(7) . . ? C13 N12 C7 114.9(7) . . ? N2 Zn1 N8 98.0(3) . 4_557 ? N2 Zn1 I2 112.1(2) . . ? N8 Zn1 I2 104.7(2) 4_557 . ? N2 Zn1 I1 107.3(2) . . ? N8 Zn1 I1 104.7(2) 4_557 . ? I2 Zn1 I1 126.02(6) . . ? N7 Zn2 N3 104.6(3) . . ? N7 Zn2 I3 107.2(2) . . ? N3 Zn2 I3 107.1(2) . . ? N7 Zn2 I4 108.4(2) . . ? N3 Zn2 I4 106.52(19) . . ? I3 Zn2 I4 121.78(5) . . ? N1 Zn3 N9 104.1(3) 3_746 . ? N1 Zn3 I6 109.8(2) 3_746 . ? N9 Zn3 I6 108.7(2) . . ? N1 Zn3 I5 108.1(2) 3_746 . ? N9 Zn3 I5 106.58(19) . . ? I6 Zn3 I5 118.61(5) . . ? 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 C6X C1X C2X C3X 8(4) . . . . ? C18X C1X C2X C3X -172(3) . . . . ? C1X C2X C3X C4X -10(5) . . . . ? C2X C3X C4X C5X 7(6) . . . . ? C3X C4X C5X C6X -2(6) . . . . ? C18X C1X C6X C7X -5(4) . . . . ? C2X C1X C6X C7X 175(2) . . . . ? C18X C1X C6X C5X 178(2) . . . . ? C2X C1X C6X C5X -3(4) . . . . ? C4X C5X C6X C1X 0(5) . . . . ? C4X C5X C6X C7X -178(3) . . . . ? C1X C6X C7X C12X 4(4) . . . . ? C5X C6X C7X C12X -179(3) . . . . ? C1X C6X C7X C8X -175(2) . . . . ? C5X C6X C7X C8X 3(4) . . . . ? C12X C7X C8X C9X 3(4) . . . . ? C6X C7X C8X C9X -179(2) . . . . ? C7X C8X C9X C10X -6(3) . . . . ? C7X C8X C9X C19X 179(3) . . . . ? C8X C9X C10X C11X 8(3) . . . . ? C19X C9X C10X C11X -177(3) . . . . ? C9X C10X C11X C12X -7(4) . . . . ? C8X C7X C12X C11X -1(4) . . . . ? C6X C7X C12X C11X -180(2) . . . . ? C8X C7X C12X C13X -180(3) . . . . ? C6X C7X C12X C13X 2(4) . . . . ? C10X C11X C12X C7X 3(4) . . . . ? C10X C11X C12X C13X -178(2) . . . . ? C7X C12X C13X C14X 175(3) . . . . ? C11X C12X C13X C14X -4(4) . . . . ? C7X C12X C13X C18X -7(4) . . . . ? C11X C12X C13X C18X 175(2) . . . . ? C12X C13X C14X C15X 175(3) . . . . ? C18X C13X C14X C15X -4(4) . . . . ? C13X C14X C15X C16X 3(4) . . . . ? C14X C15X C16X C17X 2(3) . . . . ? C15X C16X C17X C18X -7(3) . . . . ? C6X C1X C18X C17X -174(2) . . . . ? C2X C1X C18X C17X 7(4) . . . . ? C6X C1X C18X C13X 0(4) . . . . ? C2X C1X C18X C13X -179(2) . . . . ? C16X C17X C18X C1X -180(2) . . . . ? C16X C17X C18X C13X 6(3) . . . . ? C14X C13X C18X C1X -176(2) . . . . ? C12X C13X C18X C1X 5(3) . . . . ? C14X C13X C18X C17X -1(3) . . . . ? C12X C13X C18X C17X 180(2) . . . . ? C10X C9X C19X C20X -2(6) . . . . ? C8X C9X C19X C20X 172(5) . . . . ? C6Y C1Y C2Y C3Y 1(4) . . . . ? C18Y C1Y C2Y C3Y -180(2) . . . . ? C1Y C2Y C3Y C4Y 1(5) . . . . ? C2Y C3Y C4Y C5Y -4(6) . . . . ? C3Y C4Y C5Y C6Y 4(5) . . . . ? C18Y C1Y C6Y C7Y 3(3) . . . . ? C2Y C1Y C6Y C7Y -179(2) . . . . ? C18Y C1Y C6Y C5Y -180(3) . . . . ? C2Y C1Y C6Y C5Y -1(4) . . . . ? C4Y C5Y C6Y C1Y -2(5) . . . . ? C4Y C5Y C6Y C7Y 175(3) . . . . ? C1Y C6Y C7Y C12Y -4(3) . . . . ? C5Y C6Y C7Y C12Y 178(3) . . . . ? C1Y C6Y C7Y C8Y -177(2) . . . . ? C5Y C6Y C7Y C8Y 5(4) . . . . ? C12Y C7Y C8Y C9Y 0(4) . . . . ? C6Y C7Y C8Y C9Y 173(3) . . . . ? C7Y C8Y C9Y C10Y 2(5) . . . . ? C8Y C9Y C10Y C11Y -6(6) . . . . ? C9Y C10Y C11Y C12Y 7(7) . . . . ? C6Y C7Y C12Y C13Y 8(4) . . . . ? C8Y C7Y C12Y C13Y -180(2) . . . . ? C6Y C7Y C12Y C11Y -171(3) . . . . ? C8Y C7Y C12Y C11Y 1(4) . . . . ? C10Y C11Y C12Y C7Y -5(6) . . . . ? C10Y C11Y C12Y C13Y 177(4) . . . . ? C7Y C12Y C13Y C18Y -8(3) . . . . ? C11Y C12Y C13Y C18Y 171(3) . . . . ? C7Y C12Y C13Y C14Y 175(2) . . . . ? C11Y C12Y C13Y C14Y -6(4) . . . . ? C18Y C13Y C14Y C15Y 3(4) . . . . ? C12Y C13Y C14Y C15Y 180(2) . . . . ? C13Y C14Y C15Y C16Y -2(4) . . . . ? C14Y C15Y C16Y C19Y 179(3) . . . . ? C14Y C15Y C16Y C17Y 2(4) . . . . ? C19Y C16Y C17Y C18Y -178(3) . . . . ? C15Y C16Y C17Y C18Y -2(4) . . . . ? C14Y C13Y C18Y C1Y -177(3) . . . . ? C12Y C13Y C18Y C1Y 6(4) . . . . ? C14Y C13Y C18Y C17Y -3(4) . . . . ? C12Y C13Y C18Y C17Y -179(2) . . . . ? C6Y C1Y C18Y C13Y -4(4) . . . . ? C2Y C1Y C18Y C13Y 177(3) . . . . ? C6Y C1Y C18Y C17Y -178(2) . . . . ? C2Y C1Y C18Y C17Y 3(3) . . . . ? C16Y C17Y C18Y C13Y 2(4) . . . . ? C16Y C17Y C18Y C1Y 176(2) . . . . ? C15Y C16Y C19Y C20Y 169(3) . . . . ? C17Y C16Y C19Y C20Y -15(5) . . . . ? N10 C1 C2 C6 -3.4(11) . . . . ? N11 C1 C2 C6 177.2(7) . . . . ? N10 C1 C2 C3 172.9(8) . . . . ? N11 C1 C2 C3 -6.5(11) . . . . ? C6 C2 C3 C4 -2.1(13) . . . . ? C1 C2 C3 C4 -178.5(8) . . . . ? C2 C3 C4 N7 2.7(15) . . . . ? C3 C2 C6 C5 1.8(13) . . . . ? C1 C2 C6 C5 178.1(8) . . . . ? N7 C5 C6 C2 -2.0(14) . . . . ? N10 C7 C8 C12 -2.8(11) . . . . ? N12 C7 C8 C12 174.2(7) . . . . ? N10 C7 C8 C9 178.0(7) . . . . ? N12 C7 C8 C9 -5.0(11) . . . . ? C12 C8 C9 C10 -1.2(12) . . . . ? C7 C8 C9 C10 178.0(7) . . . . ? C8 C9 C10 N8 0.1(13) . . . . ? C9 C8 C12 C11 1.0(12) . . . . ? C7 C8 C12 C11 -178.3(7) . . . . ? N8 C11 C12 C8 0.4(13) . . . . ? N12 C13 C14 C15 171.9(8) . . . . ? N11 C13 C14 C15 -11.2(11) . . . . ? N12 C13 C14 C18 -4.6(11) . . . . ? N11 C13 C14 C18 172.3(7) . . . . ? C18 C14 C15 C16 2.9(12) . . . . ? C13 C14 C15 C16 -173.6(8) . . . . ? C14 C15 C16 N9 -0.6(14) . . . . ? N9 C17 C18 C14 -3.4(12) . . . . ? C15 C14 C18 C17 -1.0(11) . . . . ? C13 C14 C18 C17 175.6(7) . . . . ? N6 C19 C20 C21 160.2(9) . . . . ? N5 C19 C20 C21 -17.0(13) . . . . ? N6 C19 C20 C24 -11.2(13) . . . . ? N5 C19 C20 C24 171.6(9) . . . . ? C24 C20 C21 C22 -4.7(14) . . . . ? C19 C20 C21 C22 -176.3(9) . . . . ? C20 C21 C22 N3 4.5(16) . . . . ? N3 C23 C24 C20 -0.3(17) . . . . ? C21 C20 C24 C23 2.7(15) . . . . ? C19 C20 C24 C23 174.8(10) . . . . ? N6 C25 C26 C30 -172.8(9) . . . . ? N4 C25 C26 C30 7.1(13) . . . . ? N6 C25 C26 C27 6.7(13) . . . . ? N4 C25 C26 C27 -173.4(8) . . . . ? C30 C26 C27 C28 -4.5(14) . . . . ? C25 C26 C27 C28 176.0(9) . . . . ? C26 C27 C28 N2 1.7(15) . . . . ? C27 C26 C30 C29 2.5(14) . . . . ? C25 C26 C30 C29 -178.0(9) . . . . ? N2 C29 C30 C26 2.4(16) . . . . ? N4 C31 C32 C36 171.1(10) . . . . ? N5 C31 C32 C36 -11.1(14) . . . . ? N4 C31 C32 C33 -10.1(14) . . . . ? N5 C31 C32 C33 167.7(10) . . . . ? C36 C32 C33 C34 -0.1(18) . . . . ? C31 C32 C33 C34 -178.9(10) . . . . ? C32 C33 C34 N1 0.1(19) . . . . ? C33 C32 C36 C35 -2.2(17) . . . . ? C31 C32 C36 C35 176.6(10) . . . . ? N1 C35 C36 C32 5.2(19) . . . . ? C36 C35 N1 C34 -5.2(18) . . . . ? C36 C35 N1 Zn3 173.7(9) . . . 3_756 ? C33 C34 N1 C35 2.5(17) . . . . ? C33 C34 N1 Zn3 -176.5(9) . . . 3_756 ? C30 C29 N2 C28 -5.2(15) . . . . ? C30 C29 N2 Zn1 165.8(8) . . . . ? C27 C28 N2 C29 3.1(14) . . . . ? C27 C28 N2 Zn1 -168.1(7) . . . . ? C21 C22 N3 C23 -1.8(15) . . . . ? C21 C22 N3 Zn2 172.0(8) . . . . ? C24 C23 N3 C22 -0.2(16) . . . . ? C24 C23 N3 Zn2 -174.1(9) . . . . ? N5 C31 N4 C25 -0.9(14) . . . . ? C32 C31 N4 C25 176.8(8) . . . . ? N6 C25 N4 C31 -3.9(13) . . . . ? C26 C25 N4 C31 176.3(8) . . . . ? N4 C31 N5 C19 5.6(14) . . . . ? C32 C31 N5 C19 -172.0(8) . . . . ? N6 C19 N5 C31 -6.4(13) . . . . ? C20 C19 N5 C31 170.6(8) . . . . ? N5 C19 N6 C25 2.4(14) . . . . ? C20 C19 N6 C25 -174.5(8) . . . . ? N4 C25 N6 C19 3.1(14) . . . . ? C26 C25 N6 C19 -177.0(8) . . . . ? C6 C5 N7 C4 2.3(13) . . . . ? C6 C5 N7 Zn2 -175.8(7) . . . . ? C3 C4 N7 C5 -2.7(14) . . . . ? C3 C4 N7 Zn2 175.4(8) . . . . ? C9 C10 N8 C11 1.3(13) . . . . ? C9 C10 N8 Zn1 -168.9(7) . . . 4_457 ? C12 C11 N8 C10 -1.5(12) . . . . ? C12 C11 N8 Zn1 168.4(6) . . . 4_457 ? C18 C17 N9 C16 5.8(12) . . . . ? C18 C17 N9 Zn3 -164.8(6) . . . . ? C15 C16 N9 C17 -3.7(13) . . . . ? C15 C16 N9 Zn3 166.9(7) . . . . ? N11 C1 N10 C7 0.1(11) . . . . ? C2 C1 N10 C7 -179.3(6) . . . . ? N12 C7 N10 C1 -0.6(10) . . . . ? C8 C7 N10 C1 176.2(7) . . . . ? N12 C13 N11 C1 -5.2(11) . . . . ? C14 C13 N11 C1 178.3(6) . . . . ? N10 C1 N11 C13 2.5(11) . . . . ? C2 C1 N11 C13 -178.2(7) . . . . ? N11 C13 N12 C7 4.8(11) . . . . ? C14 C13 N12 C7 -178.7(6) . . . . ? N10 C7 N12 C13 -1.6(11) . . . . ? C8 C7 N12 C13 -178.4(7) . . . . ? C29 N2 Zn1 N8 -98.8(7) . . . 4_557 ? C28 N2 Zn1 N8 72.1(7) . . . 4_557 ? C29 N2 Zn1 I2 151.7(7) . . . . ? C28 N2 Zn1 I2 -37.5(7) . . . . ? C29 N2 Zn1 I1 9.4(8) . . . . ? C28 N2 Zn1 I1 -179.8(7) . . . . ? C5 N7 Zn2 N3 -99.8(7) . . . . ? C4 N7 Zn2 N3 82.2(7) . . . . ? C5 N7 Zn2 I3 146.7(6) . . . . ? C4 N7 Zn2 I3 -31.3(7) . . . . ? C5 N7 Zn2 I4 13.6(7) . . . . ? C4 N7 Zn2 I4 -164.5(6) . . . . ? C22 N3 Zn2 N7 -78.5(8) . . . . ? C23 N3 Zn2 N7 95.1(8) . . . . ? C22 N3 Zn2 I3 35.1(8) . . . . ? C23 N3 Zn2 I3 -151.3(7) . . . . ? C22 N3 Zn2 I4 166.9(7) . . . . ? C23 N3 Zn2 I4 -19.5(8) . . . . ? C17 N9 Zn3 N1 -119.6(6) . . . 3_746 ? C16 N9 Zn3 N1 70.1(7) . . . 3_746 ? C17 N9 Zn3 I6 -2.6(6) . . . . ? C16 N9 Zn3 I6 -172.9(6) . . . . ? C17 N9 Zn3 I5 126.3(6) . . . . ? C16 N9 Zn3 I5 -44.0(7) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.459 _refine_diff_density_min -2.242 _refine_diff_density_rms 0.179 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 0.377 0.250 798 365 ' ' 2 0.000 0.071 0.750 798 365 ' ' 3 0.250 0.962 -0.016 873 389 ' ' 4 0.053 0.868 0.423 9 1 ' ' 5 0.250 0.529 0.484 873 388 ' ' 6 0.053 0.632 0.923 9 1 ' ' 7 0.500 0.112 0.250 797 364 ' ' 8 0.500 0.384 0.750 797 366 ' ' 9 0.447 0.368 0.423 9 1 ' ' 10 0.447 0.132 0.923 9 1 ' ' 11 0.553 0.868 0.077 9 2 ' ' 12 0.750 0.992 0.516 871 387 ' ' 13 0.553 0.632 0.577 9 2 ' ' 14 0.750 0.505 1.016 871 386 ' ' 15 0.947 0.368 0.077 9 2 ' ' 16 0.947 0.132 0.577 9 1 ' ' _platon_squeeze_details ; ;