data_triphenylene_4a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H72 I6 N12 Zn3' _chemical_formula_weight 2134.99 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' '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.3779(19) _cell_length_b 14.9202(8) _cell_length_c 31.2333(17) _cell_angle_alpha 90.00 _cell_angle_beta 103.5340(10) _cell_angle_gamma 90.00 _cell_volume 16028.5(15) _cell_formula_units_Z 8 _cell_measurement_temperature 80(2) _cell_measurement_reflns_used 7548 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 28.6 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8256 _exptl_absorpt_coefficient_mu 3.251 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.4421 _exptl_absorpt_correction_T_max 0.8288 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 80(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_% none _diffrn_reflns_number 93804 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_sigmaI/netI 0.0411 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 28.78 _reflns_number_total 19543 _reflns_number_gt 11864 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XSHELL' _computing_publication_material 'Bruker SHELXTL' _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. The thermal temperature factors of cyclohexnane molecules were isotropically refined. Several restraints and constraints were applied to disordered triphenylene (C1A to C18A and C1B to C18B) and cyclohexane (C7H to C12H)on a basis of chemical symmetry of the molecules. The occupancy factors of the disordered molecules converged as follows: triphenylene, 50% and 50%; cyclohexane, 50%. Large residual electron density peaks sit around iodide atoms. ; _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^)+(0.0358P)^2^+271.7759P] 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 19543 _refine_ls_number_parameters 884 _refine_ls_number_restraints 102 _refine_ls_R_factor_all 0.1071 _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.1446 _refine_ls_wR_factor_gt 0.1129 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.013 _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 C1 C 0.0889(2) -0.0005(5) 0.0200(3) 0.051(2) Uani 1 1 d . . . H1 H 0.1095 -0.0413 0.0197 0.061 Uiso 1 1 calc R . . C2 C 0.0846(2) 0.0731(4) -0.0079(3) 0.0464(18) Uani 1 1 d . . . H2 H 0.1016 0.0821 -0.0270 0.056 Uiso 1 1 calc R . . C3 C 0.05500(19) 0.1331(4) -0.0070(2) 0.0322(14) Uani 1 1 d . . . C4 C 0.02999(19) 0.1143(4) 0.0199(2) 0.0376(15) Uani 1 1 d . . . H4 H 0.0088 0.1531 0.0203 0.045 Uiso 1 1 calc R . . C5 C 0.0361(2) 0.0388(5) 0.0460(2) 0.0429(17) Uani 1 1 d . . . H5 H 0.0186 0.0261 0.0641 0.051 Uiso 1 1 calc R . . C6 C 0.1139(3) 0.0379(4) 0.1492(3) 0.061(3) Uani 1 1 d . . . H6 H 0.0919 0.0665 0.1310 0.074 Uiso 1 1 calc R . . C7 C 0.1375(2) 0.0862(4) 0.1823(2) 0.052(2) Uani 1 1 d . . . H7 H 0.1319 0.1473 0.1866 0.062 Uiso 1 1 calc R . . C8 C 0.16921(19) 0.0455(4) 0.2094(2) 0.0330(14) Uani 1 1 d . . . C9 C 0.1760(2) -0.0440(4) 0.2019(2) 0.0360(15) Uani 1 1 d . . . H9 H 0.1973 -0.0747 0.2201 0.043 Uiso 1 1 calc R . . C10 C 0.1514(2) -0.0875(4) 0.1677(2) 0.0392(16) Uani 1 1 d . . . H10 H 0.1565 -0.1486 0.1626 0.047 Uiso 1 1 calc R . . C11 C 0.19516(18) 0.0979(4) 0.24510(19) 0.0279(13) Uani 1 1 d . . . C12 C 0.21112(18) 0.2286(4) 0.2801(2) 0.0296(13) Uani 1 1 d . . . C13 C 0.24781(18) 0.1061(4) 0.3015(2) 0.0291(13) Uani 1 1 d . . . C14 C 0.28000(18) 0.0602(4) 0.3324(2) 0.0304(13) Uani 1 1 d . . . C15 C 0.3041(2) 0.1052(4) 0.3674(2) 0.0381(16) Uani 1 1 d . . . H15 H 0.3014 0.1678 0.3713 0.046 Uiso 1 1 calc R . . C16 C 0.3320(2) 0.0570(4) 0.3964(2) 0.0401(16) Uani 1 1 d . . . H16 H 0.3481 0.0876 0.4206 0.048 Uiso 1 1 calc R . . C17 C 0.31498(18) -0.0738(4) 0.3580(2) 0.0345(14) Uani 1 1 d . . . H17 H 0.3190 -0.1361 0.3547 0.041 Uiso 1 1 calc R . . C18 C 0.28613(18) -0.0312(4) 0.3275(2) 0.0323(14) Uani 1 1 d . . . H18 H 0.2707 -0.0635 0.3035 0.039 Uiso 1 1 calc R . . C19 C 0.20361(19) 0.3266(4) 0.2819(2) 0.0325(14) Uani 1 1 d . . . C20 C 0.1710(2) 0.3632(4) 0.2548(2) 0.0423(17) Uani 1 1 d . . . H20 H 0.1529 0.3260 0.2354 0.051 Uiso 1 1 calc R . . C21 C 0.1648(2) 0.4545(4) 0.2560(2) 0.0451(17) Uani 1 1 d . . . H21 H 0.1420 0.4789 0.2373 0.054 Uiso 1 1 calc R . . C22 C 0.2208(2) 0.4747(4) 0.3084(2) 0.0404(16) Uani 1 1 d . . . H22 H 0.2385 0.5137 0.3271 0.048 Uiso 1 1 calc R . . C23 C 0.2290(2) 0.3842(4) 0.3097(2) 0.0369(15) Uani 1 1 d . . . H23 H 0.2517 0.3615 0.3293 0.044 Uiso 1 1 calc R . . C24 C 0.1527(2) 0.7091(4) 0.3617(2) 0.0417(16) Uani 1 1 d . . . H24 H 0.1778 0.7354 0.3677 0.050 Uiso 1 1 calc R . . C25 C 0.1291(2) 0.7249(4) 0.3903(2) 0.0388(15) Uani 1 1 d . . . H25 H 0.1377 0.7631 0.4151 0.047 Uiso 1 1 calc R . . C26 C 0.09307(19) 0.6847(4) 0.3828(2) 0.0348(14) Uani 1 1 d . . . C27 C 0.0816(2) 0.6305(5) 0.3457(2) 0.0470(18) Uani 1 1 d . . . H27 H 0.0571 0.6010 0.3396 0.056 Uiso 1 1 calc R . . C28 C 0.1064(2) 0.6206(5) 0.3179(3) 0.0507(19) Uani 1 1 d . . . H28 H 0.0980 0.5855 0.2920 0.061 Uiso 1 1 calc R . . C29 C 0.06784(19) 0.6994(4) 0.4137(2) 0.0337(14) Uani 1 1 d . . . C30 C 0.05069(18) 0.7833(4) 0.46605(19) 0.0293(13) Uani 1 1 d . . . C31 C 0.01950(18) 0.6541(4) 0.4445(2) 0.0331(14) Uani 1 1 d . . . C32 C -0.01230(19) 0.5909(4) 0.4467(2) 0.0340(14) Uani 1 1 d . . . C33 C -0.0356(2) 0.6033(5) 0.4756(2) 0.0437(17) Uani 1 1 d . . . H33 H -0.0309 0.6521 0.4957 0.052 Uiso 1 1 calc R . . C34 C -0.0188(2) 0.5134(6) 0.4213(3) 0.065(3) Uani 1 1 d . . . H34 H -0.0021 0.4985 0.4026 0.078 Uiso 1 1 calc R . . C35 C 0.4342(2) 0.0453(5) 0.4755(2) 0.0455(17) Uani 1 1 d . . . H35 H 0.4185 0.0556 0.4958 0.055 Uiso 1 1 calc R . . C36 C 0.4505(3) -0.0417(6) 0.4233(3) 0.069(3) Uani 1 1 d . . . H36 H 0.4466 -0.0946 0.4058 0.082 Uiso 1 1 calc R . . C1A C 0.1996(5) 0.2775(11) 0.4025(5) 0.068(4) Uani 0.50 1 d PD A 1 C2A C 0.1873(6) 0.3677(12) 0.3999(6) 0.076(4) Uani 0.50 1 d PD A 1 H2A H 0.2029 0.4098 0.4191 0.092 Uiso 0.50 1 calc PR A 1 C3A C 0.1538(6) 0.3987(14) 0.3710(7) 0.086(5) Uani 0.50 1 d PD A 1 H3A H 0.1454 0.4590 0.3720 0.104 Uiso 0.50 1 calc PR A 1 C4A C 0.1330(8) 0.3375(14) 0.3404(10) 0.081(7) Uani 0.50 1 d PD A 1 H4A H 0.1116 0.3578 0.3182 0.097 Uiso 0.50 1 calc PR A 1 C5A C 0.1432(6) 0.2480(12) 0.3422(6) 0.070(4) Uani 0.50 1 d PD A 1 H5A H 0.1275 0.2063 0.3229 0.084 Uiso 0.50 1 calc PR A 1 C6A C 0.1771(6) 0.2180(12) 0.3729(7) 0.062(4) Uani 0.50 1 d PD A 1 C7A C 0.1885(11) 0.1201(15) 0.3756(12) 0.062(4) Uani 0.50 1 d PD A 1 C8A C 0.1666(7) 0.0580(14) 0.3458(8) 0.075(4) Uani 0.50 1 d PD A 1 H8A H 0.1447 0.0777 0.3242 0.090 Uiso 0.50 1 calc PR A 1 C9A C 0.1770(7) -0.0308(14) 0.3480(7) 0.081(4) Uani 0.50 1 d PD A 1 H9A H 0.1616 -0.0724 0.3283 0.097 Uiso 0.50 1 calc PR A 1 C10A C 0.2101(9) -0.0612(15) 0.3787(12) 0.115(9) Uani 0.50 1 d PD A 1 H10A H 0.2182 -0.1220 0.3791 0.138 Uiso 0.50 1 calc PR A 1 C11A C 0.2313(8) 0.0026(11) 0.4094(8) 0.079(5) Uani 0.50 1 d PD A 1 H11A H 0.2531 -0.0159 0.4316 0.095 Uiso 0.50 1 calc PR A 1 C12A C 0.2197(6) 0.0910(11) 0.4065(8) 0.061(4) Uani 0.50 1 d PD A 1 C13A C 0.2451(6) 0.1599(11) 0.4364(6) 0.069(4) Uani 0.50 1 d PD A 1 C14A C 0.2794(5) 0.1311(13) 0.4673(6) 0.070(4) Uani 0.50 1 d PD A 1 H14A H 0.2853 0.0690 0.4705 0.084 Uiso 0.50 1 calc PR A 1 C15A C 0.3035(6) 0.1913(15) 0.4919(7) 0.089(5) Uani 0.50 1 d PD A 1 H15A H 0.3269 0.1716 0.5113 0.107 Uiso 0.50 1 calc PR A 1 C16A C 0.2941(6) 0.2837(16) 0.4891(7) 0.093(5) Uani 0.50 1 d PD A 1 H16A H 0.3106 0.3265 0.5067 0.112 Uiso 0.50 1 calc PR A 1 C17A C 0.2607(6) 0.3092(14) 0.4602(7) 0.087(5) Uani 0.50 1 d PD A 1 H17A H 0.2543 0.3711 0.4580 0.104 Uiso 0.50 1 calc PR A 1 C18A C 0.2352(5) 0.2482(12) 0.4334(6) 0.066(4) Uani 0.50 1 d PD A 1 C1B C 0.1663(7) 0.1936(12) 0.3627(8) 0.068(4) Uani 0.50 1 d PD B 2 C2B C 0.1739(6) 0.2778(13) 0.3827(7) 0.076(4) Uani 0.50 1 d PD B 2 H2B H 0.1963 0.2841 0.4061 0.092 Uiso 0.50 1 calc PR B 2 C3B C 0.1503(7) 0.3530(14) 0.3701(8) 0.086(5) Uani 0.50 1 d PD B 2 H3B H 0.1569 0.4096 0.3837 0.104 Uiso 0.50 1 calc PR B 2 C4B C 0.1167(8) 0.3417(14) 0.3368(10) 0.081(7) Uani 0.50 1 d PD B 2 H4B H 0.0992 0.3905 0.3287 0.097 Uiso 0.50 1 calc PR B 2 C5B C 0.1086(6) 0.2606(12) 0.3154(6) 0.070(4) Uani 0.50 1 d PD B 2 H5B H 0.0864 0.2550 0.2916 0.084 Uiso 0.50 1 calc PR B 2 C6B C 0.1332(5) 0.1852(11) 0.3287(6) 0.062(4) Uani 0.50 1 d PD B 2 C7B C 0.1235(5) 0.0965(11) 0.3059(6) 0.062(4) Uani 0.50 1 d PD B 2 C8B C 0.0909(6) 0.0882(13) 0.2704(6) 0.075(4) Uani 0.50 1 d PD B 2 H8B H 0.0747 0.1388 0.2613 0.090 Uiso 0.50 1 calc PR B 2 C9B C 0.0824(6) 0.0090(14) 0.2490(7) 0.081(4) Uani 0.50 1 d PD B 2 H9B H 0.0604 0.0053 0.2248 0.097 Uiso 0.50 1 calc PR B 2 C10B C 0.1051(8) -0.0672(13) 0.2618(9) 0.115(9) Uani 0.50 1 d PD B 2 H10B H 0.0988 -0.1227 0.2470 0.138 Uiso 0.50 1 calc PR B 2 C11B C 0.1381(6) -0.0588(11) 0.2978(7) 0.079(5) Uani 0.50 1 d PD B 2 H11B H 0.1546 -0.1087 0.3071 0.095 Uiso 0.50 1 calc PR B 2 C12B C 0.1458(5) 0.0224(10) 0.3192(6) 0.061(4) Uani 0.50 1 d PD B 2 C13B C 0.1811(6) 0.0337(13) 0.3576(7) 0.069(4) Uani 0.50 1 d PD B 2 C14B C 0.2030(8) -0.0455(15) 0.3748(9) 0.070(4) Uani 0.50 1 d PD B 2 H14B H 0.1958 -0.1031 0.3627 0.084 Uiso 0.50 1 calc PR B 2 C15B C 0.2338(8) -0.0343(17) 0.4086(9) 0.089(5) Uani 0.50 1 d PD B 2 H15B H 0.2497 -0.0850 0.4187 0.107 Uiso 0.50 1 calc PR B 2 C16B C 0.2443(7) 0.0486(17) 0.4303(7) 0.093(5) Uani 0.50 1 d PD B 2 H16B H 0.2654 0.0534 0.4553 0.112 Uiso 0.50 1 calc PR B 2 C17B C 0.2225(8) 0.1207(16) 0.4134(9) 0.087(5) Uani 0.50 1 d PD B 2 H17B H 0.2294 0.1778 0.4263 0.104 Uiso 0.50 1 calc PR B 2 C18B C 0.1903(11) 0.1140(16) 0.3775(14) 0.066(4) Uani 0.50 1 d PD B 2 C1C C 0.0281(3) 0.4597(7) 0.2239(3) 0.075(3) Uani 1 1 d . . . C2C C 0.0573(3) 0.4585(8) 0.1998(3) 0.082(3) Uani 1 1 d . . . H2C H 0.0665 0.5134 0.1907 0.099 Uiso 1 1 calc R . . C3C C 0.0728(4) 0.3773(9) 0.1893(4) 0.100(4) Uani 1 1 d . . . H3C H 0.0928 0.3776 0.1735 0.120 Uiso 1 1 calc R . . C4C C 0.0593(5) 0.2976(11) 0.2016(6) 0.135(6) Uani 1 1 d . . . H4C H 0.0698 0.2426 0.1942 0.162 Uiso 1 1 calc R . . C5C C 0.0310(5) 0.2969(9) 0.2245(6) 0.137(6) Uani 1 1 d . . . H5C H 0.0215 0.2412 0.2323 0.164 Uiso 1 1 calc R . . C6C C 0.0153(3) 0.3782(7) 0.2368(5) 0.104(5) Uani 1 1 d . . . C7C C 0.0135(3) 0.5448(6) 0.2361(3) 0.064(2) Uani 1 1 d . . . C8C C 0.0240(3) 0.6281(7) 0.2214(3) 0.077(3) Uani 1 1 d . . . H8C H 0.0402 0.6292 0.2011 0.092 Uiso 1 1 calc R . . C9C C 0.0120(4) 0.7068(7) 0.2351(4) 0.092(4) Uani 1 1 d . . . H9C H 0.0197 0.7618 0.2244 0.111 Uiso 1 1 calc R . . C1H C 0.2446(6) 0.5844(15) 0.4248(7) 0.210(10) Uiso 1 1 d D . . H1H1 H 0.2277 0.5851 0.3946 0.252 Uiso 1 1 calc R . . H1H2 H 0.2303 0.5580 0.4455 0.252 Uiso 1 1 calc R . . C2H C 0.2864(6) 0.5343(14) 0.4271(6) 0.198(9) Uiso 1 1 d D . . H2H1 H 0.2825 0.4734 0.4143 0.238 Uiso 1 1 calc R . . H2H2 H 0.3027 0.5694 0.4113 0.238 Uiso 1 1 calc R . . C3H C 0.3060(6) 0.5305(13) 0.4799(6) 0.177(8) Uiso 1 1 d D . . H3H1 H 0.2885 0.4977 0.4949 0.212 Uiso 1 1 calc R . . H3H2 H 0.3309 0.4973 0.4850 0.212 Uiso 1 1 calc R . . C4H C 0.3128(7) 0.6167(18) 0.4981(8) 0.278(14) Uiso 1 1 d D . . H4H1 H 0.3338 0.6453 0.4867 0.334 Uiso 1 1 calc R . . H4H2 H 0.3220 0.6114 0.5304 0.334 Uiso 1 1 calc R . . C5H C 0.2793(8) 0.6734(18) 0.4883(8) 0.280(14) Uiso 1 1 d D . . H5H1 H 0.2868 0.7346 0.4994 0.335 Uiso 1 1 calc R . . H5H2 H 0.2598 0.6506 0.5038 0.335 Uiso 1 1 calc R . . C6H C 0.2614(7) 0.6776(15) 0.4397(8) 0.246(12) Uiso 1 1 d D . . H6H1 H 0.2813 0.6943 0.4235 0.296 Uiso 1 1 calc R . . H6H2 H 0.2405 0.7232 0.4335 0.296 Uiso 1 1 calc R . . C7H C 0.0350(8) 0.0530(15) 0.2710(8) 0.121(9) Uiso 0.50 1 d PD C 3 H7H1 H 0.0111 0.0877 0.2588 0.145 Uiso 0.50 1 calc PR C 3 H7H2 H 0.0563 0.0956 0.2830 0.145 Uiso 0.50 1 calc PR C 3 C8H C 0.0284(7) -0.0123(18) 0.3083(8) 0.131(10) Uiso 0.50 1 d PD C 3 H8H1 H 0.0056 -0.0511 0.2969 0.158 Uiso 0.50 1 calc PR C 3 H8H2 H 0.0235 0.0226 0.3334 0.158 Uiso 0.50 1 calc PR C 3 C9H C 0.0667(7) -0.0728(16) 0.3243(7) 0.104(8) Uiso 0.50 1 d PD C 3 H9H1 H 0.0888 -0.0339 0.3385 0.125 Uiso 0.50 1 calc PR C 3 H9H2 H 0.0624 -0.1164 0.3466 0.125 Uiso 0.50 1 calc PR C 3 C10H C 0.0765(6) -0.1197(13) 0.2891(6) 0.086(6) Uiso 0.50 1 d PD C 3 H10C H 0.0562 -0.1650 0.2779 0.103 Uiso 0.50 1 calc PR C 3 H10D H 0.1013 -0.1518 0.3003 0.103 Uiso 0.50 1 calc PR C 3 C11H C 0.0803(7) -0.0621(16) 0.2534(7) 0.087(7) Uiso 0.50 1 d PD C 3 H11C H 0.0850 -0.0996 0.2291 0.105 Uiso 0.50 1 calc PR C 3 H11D H 0.1033 -0.0233 0.2636 0.105 Uiso 0.50 1 calc PR C 3 C12H C 0.0453(8) -0.0036(19) 0.2360(8) 0.135(11) Uiso 0.50 1 d PD C 3 H12A H 0.0506 0.0357 0.2126 0.162 Uiso 0.50 1 calc PR C 3 H12B H 0.0228 -0.0421 0.2227 0.162 Uiso 0.50 1 calc PR C 3 C13H C 0.0180(4) 0.2834(10) 0.4021(5) 0.135(5) Uiso 1 1 d D . . H13A H -0.0018 0.3205 0.3821 0.161 Uiso 1 1 calc R . . H13B H 0.0122 0.2849 0.4316 0.161 Uiso 1 1 calc R . . C14H C 0.0149(5) 0.1840(11) 0.3848(6) 0.147(6) Uiso 1 1 d D . . H14C H 0.0152 0.1830 0.3532 0.177 Uiso 1 1 calc R . . H14D H -0.0098 0.1569 0.3881 0.177 Uiso 1 1 calc R . . C15H C 0.0513(6) 0.1277(13) 0.4129(7) 0.209(10) Uiso 1 1 d D . . H15C H 0.0461 0.1136 0.4420 0.251 Uiso 1 1 calc R . . H15D H 0.0528 0.0701 0.3977 0.251 Uiso 1 1 calc R . . C16H C 0.0869(4) 0.1693(10) 0.4196(5) 0.133(5) Uiso 1 1 d D . . H16C H 0.0969 0.1606 0.3928 0.159 Uiso 1 1 calc R . . H16D H 0.1050 0.1380 0.4441 0.159 Uiso 1 1 calc R . . C17H C 0.0885(5) 0.2630(12) 0.4296(7) 0.173(7) Uiso 1 1 d D . . H17C H 0.1133 0.2866 0.4247 0.208 Uiso 1 1 calc R . . H17D H 0.0894 0.2695 0.4613 0.208 Uiso 1 1 calc R . . C18H C 0.0564(5) 0.3220(11) 0.4048(6) 0.154(6) Uiso 1 1 d D . . H18A H 0.0580 0.3810 0.4196 0.185 Uiso 1 1 calc R . . H18B H 0.0600 0.3318 0.3747 0.185 Uiso 1 1 calc R . . I1 I 0.02464(2) -0.15068(5) 0.127686(19) 0.0815(2) Uani 1 1 d . . . I2 I 0.11966(3) -0.22980(3) 0.06068(2) 0.0943(3) Uani 1 1 d . . . I3 I 0.13088(2) 0.67752(4) 0.20524(2) 0.06665(18) Uani 1 1 d . . . I4 I 0.23759(2) 0.73537(3) 0.30801(2) 0.06708(19) Uani 1 1 d . . . I5 I 0.387427(19) -0.24961(3) 0.40992(2) 0.06711(19) Uani 1 1 d . . . I6 I 0.350670(17) -0.07454(4) 0.511017(18) 0.06219(16) Uani 1 1 d . . . N1 N 0.06581(18) -0.0173(4) 0.04696(18) 0.0422(14) Uani 1 1 d . . . N2 N 0.12096(18) -0.0483(3) 0.14150(18) 0.0434(15) Uani 1 1 d . . . N3 N 0.18562(15) 0.1831(3) 0.24955(17) 0.0313(11) Uani 1 1 d . . . N4 N 0.24234(15) 0.1943(3) 0.30768(16) 0.0311(11) Uani 1 1 d . . . N5 N 0.22578(15) 0.0558(3) 0.26975(16) 0.0283(11) Uani 1 1 d . . . N6 N 0.18916(17) 0.5098(3) 0.28233(19) 0.0385(13) Uani 1 1 d . . . N7 N 0.33749(15) -0.0309(3) 0.39215(17) 0.0322(12) Uani 1 1 d . . . N8 N 0.14152(19) 0.6582(4) 0.3258(2) 0.0441(14) Uani 1 1 d . . . N9 N 0.07416(15) 0.7736(3) 0.43858(17) 0.0324(12) Uani 1 1 d . . . N10 N 0.02381(15) 0.7245(3) 0.47157(16) 0.0315(11) Uani 1 1 d . . . N11 N 0.04013(15) 0.6387(3) 0.41436(17) 0.0346(12) Uani 1 1 d . . . N12 N 0.42600(16) -0.0241(4) 0.44859(18) 0.0389(13) Uani 1 1 d . . . Zn1 Zn 0.08106(3) -0.11829(5) 0.09358(3) 0.0521(3) Uani 1 1 d . . . Zn2 Zn 0.17572(3) 0.64553(5) 0.28014(3) 0.0481(2) Uani 1 1 d . . . Zn3 Zn 0.37580(2) -0.09831(5) 0.44197(3) 0.03911(19) 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 C1 0.068(5) 0.028(3) 0.051(5) 0.005(3) 0.001(4) 0.008(3) C2 0.058(5) 0.030(3) 0.051(4) 0.006(3) 0.011(4) 0.001(3) C3 0.039(4) 0.026(3) 0.027(3) 0.002(2) -0.002(3) -0.007(3) C4 0.034(4) 0.036(3) 0.036(4) 0.012(3) -0.005(3) -0.005(3) C5 0.047(4) 0.040(4) 0.032(3) 0.011(3) -0.009(3) -0.014(3) C6 0.074(6) 0.024(3) 0.060(5) -0.004(3) -0.036(4) 0.010(3) C7 0.064(5) 0.021(3) 0.052(4) -0.009(3) -0.023(4) 0.001(3) C8 0.040(4) 0.023(3) 0.030(3) 0.000(2) -0.003(3) -0.005(3) C9 0.042(4) 0.025(3) 0.035(3) -0.001(3) -0.003(3) 0.001(3) C10 0.057(4) 0.018(3) 0.035(3) 0.000(2) -0.006(3) 0.000(3) C11 0.034(3) 0.021(3) 0.027(3) 0.002(2) 0.002(2) -0.004(2) C12 0.035(3) 0.021(3) 0.030(3) 0.002(2) 0.002(3) -0.004(2) C13 0.035(3) 0.021(3) 0.030(3) 0.003(2) 0.005(3) -0.008(2) C14 0.039(4) 0.022(3) 0.028(3) -0.001(2) 0.002(3) -0.004(2) C15 0.046(4) 0.020(3) 0.040(4) -0.001(3) -0.007(3) -0.004(3) C16 0.048(4) 0.027(3) 0.036(4) -0.002(3) -0.009(3) -0.008(3) C17 0.038(4) 0.023(3) 0.037(3) -0.003(3) -0.003(3) -0.001(3) C18 0.038(4) 0.020(3) 0.033(3) -0.003(2) -0.001(3) -0.001(2) C19 0.040(4) 0.026(3) 0.032(3) 0.001(2) 0.008(3) 0.001(3) C20 0.054(4) 0.025(3) 0.043(4) -0.004(3) 0.001(3) 0.000(3) C21 0.057(5) 0.025(3) 0.050(4) -0.001(3) 0.005(4) 0.005(3) C22 0.054(4) 0.022(3) 0.045(4) -0.009(3) 0.012(3) -0.004(3) C23 0.043(4) 0.023(3) 0.044(4) -0.005(3) 0.008(3) -0.003(3) C24 0.051(4) 0.029(3) 0.047(4) 0.001(3) 0.016(3) -0.006(3) C25 0.046(4) 0.028(3) 0.043(4) -0.006(3) 0.010(3) -0.004(3) C26 0.039(4) 0.025(3) 0.039(4) -0.002(3) 0.008(3) 0.005(3) C27 0.054(5) 0.042(4) 0.047(4) -0.016(3) 0.016(4) -0.007(3) C28 0.062(5) 0.045(4) 0.048(4) -0.015(3) 0.019(4) -0.009(4) C29 0.034(4) 0.028(3) 0.035(3) -0.006(3) 0.001(3) 0.003(3) C30 0.030(3) 0.024(3) 0.028(3) -0.005(2) -0.004(2) 0.004(2) C31 0.031(3) 0.034(3) 0.029(3) -0.010(3) -0.006(3) 0.003(3) C32 0.035(4) 0.031(3) 0.032(3) -0.007(3) 0.000(3) 0.002(3) C33 0.055(5) 0.040(4) 0.035(4) -0.018(3) 0.009(3) -0.012(3) C34 0.047(5) 0.066(5) 0.087(6) -0.048(5) 0.028(4) -0.024(4) C35 0.058(5) 0.038(4) 0.041(4) -0.010(3) 0.013(3) -0.010(3) C36 0.056(5) 0.064(5) 0.089(7) -0.047(5) 0.020(5) -0.018(4) C1A 0.096(12) 0.054(8) 0.063(9) -0.001(7) 0.038(9) -0.006(8) C2A 0.091(11) 0.066(9) 0.079(10) -0.005(8) 0.033(9) -0.004(8) C3A 0.134(14) 0.051(11) 0.095(10) -0.013(12) 0.068(10) -0.014(12) C4A 0.09(2) 0.086(9) 0.083(10) 0.009(7) 0.055(14) 0.017(11) C5A 0.079(10) 0.071(9) 0.064(9) -0.006(7) 0.026(7) -0.003(8) C6A 0.081(10) 0.058(8) 0.057(8) 0.008(7) 0.039(8) 0.004(7) C7A 0.080(11) 0.055(8) 0.063(9) 0.001(7) 0.041(8) 0.003(7) C8A 0.089(12) 0.075(10) 0.073(10) -0.005(8) 0.040(9) -0.010(9) C9A 0.085(11) 0.093(12) 0.075(10) -0.019(9) 0.036(9) -0.024(9) C10A 0.14(2) 0.049(9) 0.20(2) -0.050(12) 0.114(19) -0.040(11) C11A 0.118(14) 0.037(7) 0.102(12) -0.002(7) 0.067(11) -0.016(8) C12A 0.073(9) 0.044(7) 0.074(9) 0.000(7) 0.034(8) -0.003(7) C13A 0.088(12) 0.057(8) 0.076(10) -0.005(7) 0.045(9) -0.003(8) C14A 0.072(10) 0.065(9) 0.087(11) 0.016(8) 0.044(9) 0.009(8) C15A 0.090(12) 0.093(13) 0.089(12) 0.024(11) 0.032(10) 0.001(11) C16A 0.094(12) 0.112(14) 0.071(10) 0.008(10) 0.015(9) 0.017(11) C17A 0.103(13) 0.084(12) 0.078(11) -0.001(10) 0.031(10) -0.005(11) C18A 0.072(10) 0.071(10) 0.058(9) 0.000(8) 0.024(8) -0.007(8) C1B 0.096(12) 0.054(8) 0.063(9) -0.001(7) 0.038(9) -0.006(8) C2B 0.091(11) 0.066(9) 0.079(10) -0.005(8) 0.033(9) -0.004(8) C3B 0.134(14) 0.051(11) 0.095(10) -0.013(12) 0.068(10) -0.014(12) C4B 0.09(2) 0.086(9) 0.083(10) 0.009(7) 0.055(14) 0.017(11) C5B 0.079(10) 0.071(9) 0.064(9) -0.006(7) 0.026(7) -0.003(8) C6B 0.081(10) 0.058(8) 0.057(8) 0.008(7) 0.039(8) 0.004(7) C7B 0.080(11) 0.055(8) 0.063(9) 0.001(7) 0.041(8) 0.003(7) C8B 0.089(12) 0.075(10) 0.073(10) -0.005(8) 0.040(9) -0.010(9) C9B 0.085(11) 0.093(12) 0.075(10) -0.019(9) 0.036(9) -0.024(9) C10B 0.14(2) 0.049(9) 0.20(2) -0.050(12) 0.114(19) -0.040(11) C11B 0.118(14) 0.037(7) 0.102(12) -0.002(7) 0.067(11) -0.016(8) C12B 0.073(9) 0.044(7) 0.074(9) 0.000(7) 0.034(8) -0.003(7) C13B 0.088(12) 0.057(8) 0.076(10) -0.005(7) 0.045(9) -0.003(8) C14B 0.072(10) 0.065(9) 0.087(11) 0.016(8) 0.044(9) 0.009(8) C15B 0.090(12) 0.093(13) 0.089(12) 0.024(11) 0.032(10) 0.001(11) C16B 0.094(12) 0.112(14) 0.071(10) 0.008(10) 0.015(9) 0.017(11) C17B 0.103(13) 0.084(12) 0.078(11) -0.001(10) 0.031(10) -0.005(11) C18B 0.072(10) 0.071(10) 0.058(9) 0.000(8) 0.024(8) -0.007(8) C1C 0.076(7) 0.067(6) 0.070(6) -0.008(5) -0.012(5) 0.010(5) C2C 0.083(7) 0.079(7) 0.070(7) -0.023(5) -0.012(6) 0.020(6) C3C 0.076(8) 0.106(10) 0.104(9) -0.031(8) -0.009(6) 0.030(7) C4C 0.096(11) 0.089(10) 0.208(19) -0.040(11) 0.012(11) 0.024(9) C5C 0.106(11) 0.060(7) 0.24(2) -0.011(10) 0.033(12) 0.017(7) C6C 0.082(9) 0.061(6) 0.148(13) -0.009(7) -0.015(8) 0.006(5) C7C 0.068(6) 0.057(5) 0.060(6) -0.003(4) 0.004(4) 0.005(4) C8C 0.099(8) 0.065(6) 0.076(7) 0.005(5) 0.039(6) 0.010(6) C9C 0.133(11) 0.050(5) 0.112(10) 0.008(6) 0.063(8) 0.004(6) I1 0.1014(5) 0.0767(4) 0.0482(3) 0.0213(3) -0.0194(3) -0.0564(4) I2 0.1771(8) 0.0293(3) 0.0490(3) -0.0046(2) -0.0293(4) 0.0339(4) I3 0.1034(5) 0.0442(3) 0.0641(4) 0.0251(3) 0.0433(3) 0.0291(3) I4 0.0941(5) 0.0286(2) 0.0998(5) -0.0221(3) 0.0656(4) -0.0212(3) I5 0.0802(4) 0.0284(2) 0.0741(4) 0.0037(2) -0.0195(3) 0.0115(2) I6 0.0615(3) 0.0786(4) 0.0443(3) 0.0207(3) 0.0080(2) -0.0086(3) N1 0.057(4) 0.026(3) 0.035(3) 0.008(2) -0.008(3) -0.008(3) N2 0.059(4) 0.023(3) 0.034(3) 0.000(2) -0.017(3) -0.009(3) N3 0.036(3) 0.019(2) 0.037(3) 0.002(2) 0.004(2) -0.001(2) N4 0.041(3) 0.020(2) 0.030(3) -0.002(2) 0.002(2) -0.004(2) N5 0.035(3) 0.018(2) 0.029(3) 0.0020(19) 0.002(2) -0.001(2) N6 0.054(4) 0.021(2) 0.044(3) 0.001(2) 0.020(3) 0.003(2) N7 0.038(3) 0.022(2) 0.032(3) 0.005(2) -0.002(2) -0.004(2) N8 0.063(4) 0.026(3) 0.049(4) -0.003(2) 0.023(3) 0.003(3) N9 0.032(3) 0.025(2) 0.035(3) -0.002(2) -0.003(2) 0.002(2) N10 0.030(3) 0.029(3) 0.029(3) -0.001(2) -0.005(2) 0.002(2) N11 0.034(3) 0.031(3) 0.036(3) -0.011(2) 0.002(2) 0.001(2) N12 0.033(3) 0.041(3) 0.040(3) -0.005(3) 0.003(2) -0.003(2) Zn1 0.0817(7) 0.0219(3) 0.0347(4) 0.0063(3) -0.0224(4) -0.0122(4) Zn2 0.0750(6) 0.0188(3) 0.0611(6) -0.0002(3) 0.0372(5) 0.0032(4) Zn3 0.0390(4) 0.0308(4) 0.0402(4) 0.0080(3) -0.0054(3) -0.0046(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.327(10) . ? C1 C2 1.388(10) . ? C2 C3 1.384(10) . ? C3 C4 1.385(9) . ? C3 C30 1.492(8) 6_565 ? C4 C5 1.377(9) . ? C5 N1 1.339(10) . ? C6 N2 1.342(8) . ? C6 C7 1.371(9) . ? C7 C8 1.378(9) . ? C8 C9 1.386(8) . ? C8 C11 1.490(8) . ? C9 C10 1.371(8) . ? C10 N2 1.327(8) . ? C11 N5 1.330(7) . ? C11 N3 1.331(7) . ? C12 N4 1.334(8) . ? C12 N3 1.335(7) . ? C12 C19 1.489(8) . ? C13 N5 1.339(7) . ? C13 N4 1.351(7) . ? C13 C14 1.477(8) . ? C14 C15 1.392(8) . ? C14 C18 1.396(8) . ? C15 C16 1.375(9) . ? C16 N7 1.337(8) . ? C17 N7 1.335(7) . ? C17 C18 1.379(8) . ? C19 C20 1.375(9) . ? C19 C23 1.391(9) . ? C20 C21 1.382(9) . ? C21 N6 1.330(9) . ? C22 N6 1.328(9) . ? C22 C23 1.381(8) . ? C24 N8 1.335(9) . ? C24 C25 1.379(10) . ? C25 C26 1.380(9) . ? C26 C27 1.393(9) . ? C26 C29 1.477(9) . ? C27 C28 1.378(10) . ? C28 N8 1.334(10) . ? C29 N11 1.338(8) . ? C29 N9 1.341(8) . ? C30 N9 1.334(8) . ? C30 N10 1.335(8) . ? C30 C3 1.492(8) 6_566 ? C31 N10 1.335(7) . ? C31 N11 1.338(8) . ? C31 C32 1.481(9) . ? C32 C33 1.371(9) . ? C32 C34 1.391(9) . ? C33 C35 1.373(10) 3_455 ? C34 C36 1.376(11) 3_455 ? C35 N12 1.323(8) . ? C35 C33 1.373(10) 3_545 ? C36 N12 1.328(10) . ? C36 C34 1.376(11) 3_545 ? C1A C6A 1.39(2) . ? C1A C2A 1.41(2) . ? C1A C18A 1.46(2) . ? C2A C3A 1.39(2) . ? C3A C4A 1.40(2) . ? C4A C5A 1.38(2) . ? C5A C6A 1.42(2) . ? C6A C7A 1.51(2) . ? C7A C12A 1.36(2) . ? C7A C8A 1.41(2) . ? C8A C9A 1.37(2) . ? C9A C10A 1.40(3) . ? C10A C11A 1.43(3) . ? C11A C12A 1.38(2) . ? C12A C13A 1.53(2) . ? C13A C18A 1.36(2) . ? C13A C14A 1.43(2) . ? C14A C15A 1.35(2) . ? C15A C16A 1.41(3) . ? C16A C17A 1.36(2) . ? C17A C18A 1.41(2) . ? C1B C6B 1.39(2) . ? C1B C2B 1.40(2) . ? C1B C18B 1.47(3) . ? C2B C3B 1.40(2) . ? C3B C4B 1.40(2) . ? C4B C5B 1.38(2) . ? C5B C6B 1.42(2) . ? C6B C7B 1.50(2) . ? C7B C12B 1.37(2) . ? C7B C8B 1.40(2) . ? C8B C9B 1.36(2) . ? C9B C10B 1.40(3) . ? C10B C11B 1.42(3) . ? C11B C12B 1.38(2) . ? C12B C13B 1.53(2) . ? C13B C18B 1.35(2) . ? C13B C14B 1.45(2) . ? C14B C15B 1.34(3) . ? C15B C16B 1.42(3) . ? C16B C17B 1.36(3) . ? C17B C18B 1.40(3) . ? C1C C6C 1.390(15) . ? C1C C2C 1.411(15) . ? C1C C7C 1.456(13) . ? C2C C3C 1.401(15) . ? C3C C4C 1.37(2) . ? C4C C5C 1.36(2) . ? C5C C6C 1.423(17) . ? C6C C6C 1.51(3) 2 ? C7C C8C 1.405(13) . ? C7C C7C 1.433(19) 2 ? C8C C9C 1.351(13) . ? C9C C9C 1.40(2) 2 ? C1H C6H 1.541(19) . ? C1H C2H 1.644(18) . ? C2H C3H 1.636(18) . ? C3H C4H 1.403(19) . ? C4H C5H 1.43(2) . ? C5H C6H 1.51(2) . ? C7H C12H 1.49(2) . ? C7H C8H 1.58(2) . ? C8H C9H 1.61(2) . ? C9H C10H 1.411(19) . ? C10H C11H 1.44(2) . ? C11H C12H 1.51(2) . ? C13H C18H 1.461(16) . ? C13H C14H 1.573(17) . ? C14H C15H 1.614(18) . ? C15H C16H 1.377(17) . ? C16H C17H 1.431(17) . ? C17H C18H 1.498(18) . ? I1 Zn1 2.5195(13) . ? I2 Zn1 2.5191(13) . ? I3 Zn2 2.5457(12) . ? I4 Zn2 2.5403(11) . ? I5 Zn3 2.5416(10) . ? I6 Zn3 2.5426(11) . ? N1 Zn1 2.077(5) . ? N2 Zn1 2.082(5) . ? N6 Zn2 2.077(5) . ? N7 Zn3 2.069(5) . ? N8 Zn2 2.083(6) . ? N12 Zn3 2.061(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 123.7(7) . . ? C3 C2 C1 118.1(7) . . ? C2 C3 C4 118.4(6) . . ? C2 C3 C30 120.5(6) . 6_565 ? C4 C3 C30 121.1(6) . 6_565 ? C5 C4 C3 119.4(7) . . ? N1 C5 C4 122.5(7) . . ? N2 C6 C7 122.2(6) . . ? C6 C7 C8 119.7(6) . . ? C7 C8 C9 118.0(6) . . ? C7 C8 C11 119.9(5) . . ? C9 C8 C11 122.1(6) . . ? C10 C9 C8 119.0(6) . . ? N2 C10 C9 123.1(6) . . ? N5 C11 N3 125.6(5) . . ? N5 C11 C8 117.5(5) . . ? N3 C11 C8 116.9(5) . . ? N4 C12 N3 125.8(5) . . ? N4 C12 C19 118.7(5) . . ? N3 C12 C19 115.5(5) . . ? N5 C13 N4 125.0(5) . . ? N5 C13 C14 116.8(5) . . ? N4 C13 C14 118.2(5) . . ? C15 C14 C18 118.4(6) . . ? C15 C14 C13 121.8(5) . . ? C18 C14 C13 119.8(5) . . ? C16 C15 C14 118.6(6) . . ? N7 C16 C15 123.1(6) . . ? N7 C17 C18 122.6(6) . . ? C17 C18 C14 118.9(6) . . ? C20 C19 C23 117.8(6) . . ? C20 C19 C12 119.8(6) . . ? C23 C19 C12 122.4(6) . . ? C19 C20 C21 119.3(6) . . ? N6 C21 C20 123.0(7) . . ? N6 C22 C23 123.1(6) . . ? C22 C23 C19 119.0(6) . . ? N8 C24 C25 122.5(7) . . ? C24 C25 C26 119.3(6) . . ? C25 C26 C27 118.2(6) . . ? C25 C26 C29 120.0(6) . . ? C27 C26 C29 121.8(6) . . ? C28 C27 C26 118.7(7) . . ? N8 C28 C27 122.9(7) . . ? N11 C29 N9 125.0(6) . . ? N11 C29 C26 117.8(5) . . ? N9 C29 C26 117.2(6) . . ? N9 C30 N10 125.5(5) . . ? N9 C30 C3 117.2(6) . 6_566 ? N10 C30 C3 117.3(6) . 6_566 ? N10 C31 N11 125.5(6) . . ? N10 C31 C32 116.5(6) . . ? N11 C31 C32 118.0(5) . . ? C33 C32 C34 116.3(7) . . ? C33 C32 C31 121.7(6) . . ? C34 C32 C31 121.9(6) . . ? C32 C33 C35 120.1(6) . 3_455 ? C36 C34 C32 119.9(7) 3_455 . ? N12 C35 C33 123.3(7) . 3_545 ? N12 C36 C34 122.7(7) . 3_545 ? C6A C1A C2A 116.7(18) . . ? C6A C1A C18A 121.3(16) . . ? C2A C1A C18A 122.0(17) . . ? C3A C2A C1A 124.0(18) . . ? C2A C3A C4A 117.3(19) . . ? C5A C4A C3A 121(2) . . ? C4A C5A C6A 120.1(18) . . ? C1A C6A C5A 120.7(17) . . ? C1A C6A C7A 118.4(17) . . ? C5A C6A C7A 120.8(17) . . ? C12A C7A C8A 119.3(18) . . ? C12A C7A C6A 120.7(18) . . ? C8A C7A C6A 120.0(18) . . ? C9A C8A C7A 120(2) . . ? C8A C9A C10A 121(2) . . ? C9A C10A C11A 118(2) . . ? C12A C11A C10A 119(2) . . ? C7A C12A C11A 122.2(18) . . ? C7A C12A C13A 118.9(16) . . ? C11A C12A C13A 118.7(18) . . ? C18A C13A C14A 120.2(17) . . ? C18A C13A C12A 120.2(17) . . ? C14A C13A C12A 119.6(15) . . ? C15A C14A C13A 120.5(17) . . ? C14A C15A C16A 120.4(19) . . ? C17A C16A C15A 118(2) . . ? C16A C17A C18A 123(2) . . ? C13A C18A C17A 117.6(18) . . ? C13A C18A C1A 120.2(17) . . ? C17A C18A C1A 122.1(17) . . ? C6B C1B C2B 117.4(18) . . ? C6B C1B C18B 119.3(16) . . ? C2B C1B C18B 123.2(18) . . ? C3B C2B C1B 123.7(19) . . ? C4B C3B C2B 117(2) . . ? C5B C4B C3B 121(2) . . ? C4B C5B C6B 120.7(18) . . ? C1B C6B C5B 120.0(16) . . ? C1B C6B C7B 119.9(16) . . ? C5B C6B C7B 120.1(16) . . ? C12B C7B C8B 118.6(16) . . ? C12B C7B C6B 121.1(16) . . ? C8B C7B C6B 120.3(16) . . ? C9B C8B C7B 120.9(19) . . ? C8B C9B C10B 121.3(19) . . ? C9B C10B C11B 117.7(17) . . ? C12B C11B C10B 119.5(18) . . ? C7B C12B C11B 121.9(17) . . ? C7B C12B C13B 117.3(15) . . ? C11B C12B C13B 120.7(16) . . ? C18B C13B C14B 120.2(19) . . ? C18B C13B C12B 121.5(17) . . ? C14B C13B C12B 118.1(17) . . ? C15B C14B C13B 117(2) . . ? C14B C15B C16B 124(2) . . ? C17B C16B C15B 116(2) . . ? C16B C17B C18B 122(2) . . ? C13B C18B C17B 119(2) . . ? C13B C18B C1B 120.8(18) . . ? C17B C18B C1B 119.7(19) . . ? C6C C1C C2C 118.2(10) . . ? C6C C1C C7C 121.8(11) . . ? C2C C1C C7C 119.9(10) . . ? C3C C2C C1C 120.8(12) . . ? C4C C3C C2C 120.2(14) . . ? C5C C4C C3C 120.1(14) . . ? C4C C5C C6C 121.1(14) . . ? C1C C6C C5C 119.5(13) . . ? C1C C6C C6C 118.9(7) . 2 ? C5C C6C C6C 121.5(9) . 2 ? C8C C7C C7C 117.6(6) . 2 ? C8C C7C C1C 123.3(9) . . ? C7C C7C C1C 119.1(6) 2 . ? C9C C8C C7C 122.6(10) . . ? C8C C9C C9C 119.7(6) . 2 ? C6H C1H C2H 96.7(15) . . ? C3H C2H C1H 102.9(14) . . ? C4H C3H C2H 111.6(17) . . ? C3H C4H C5H 114(2) . . ? C4H C5H C6H 112(2) . . ? C5H C6H C1H 108.0(19) . . ? C12H C7H C8H 107.1(18) . . ? C7H C8H C9H 108.5(17) . . ? C10H C9H C8H 112.3(17) . . ? C9H C10H C11H 113.0(18) . . ? C10H C11H C12H 114.0(18) . . ? C7H C12H C11H 112.6(19) . . ? C18H C13H C14H 112.3(13) . . ? C13H C14H C15H 108.8(13) . . ? C16H C15H C14H 115.7(16) . . ? C15H C16H C17H 117.4(16) . . ? C16H C17H C18H 118.4(15) . . ? C13H C18H C17H 112.4(14) . . ? C1 N1 C5 117.7(6) . . ? C1 N1 Zn1 119.0(5) . . ? C5 N1 Zn1 122.9(5) . . ? C10 N2 C6 118.0(5) . . ? C10 N2 Zn1 122.6(4) . . ? C6 N2 Zn1 119.1(5) . . ? C11 N3 C12 114.5(5) . . ? C12 N4 C13 114.0(5) . . ? C11 N5 C13 114.7(5) . . ? C22 N6 C21 117.7(6) . . ? C22 N6 Zn2 123.9(4) . . ? C21 N6 Zn2 118.3(5) . . ? C17 N7 C16 118.4(5) . . ? C17 N7 Zn3 122.1(4) . . ? C16 N7 Zn3 119.2(4) . . ? C28 N8 C24 118.3(6) . . ? C28 N8 Zn2 120.2(5) . . ? C24 N8 Zn2 121.4(5) . . ? C30 N9 C29 114.7(5) . . ? C30 N10 C31 114.5(6) . . ? C31 N11 C29 114.6(5) . . ? C35 N12 C36 117.1(6) . . ? C35 N12 Zn3 122.7(5) . . ? C36 N12 Zn3 120.0(5) . . ? N1 Zn1 N2 99.3(2) . . ? N1 Zn1 I2 105.66(19) . . ? N2 Zn1 I2 106.47(19) . . ? N1 Zn1 I1 109.52(19) . . ? N2 Zn1 I1 105.26(19) . . ? I2 Zn1 I1 127.20(4) . . ? N6 Zn2 N8 103.3(2) . . ? N6 Zn2 I4 109.33(17) . . ? N8 Zn2 I4 108.04(18) . . ? N6 Zn2 I3 107.56(17) . . ? N8 Zn2 I3 105.96(18) . . ? I4 Zn2 I3 121.17(4) . . ? N12 Zn3 N7 102.2(2) . . ? N12 Zn3 I5 107.54(16) . . ? N7 Zn3 I5 105.86(14) . . ? N12 Zn3 I6 107.70(16) . . ? N7 Zn3 I6 105.81(16) . . ? I5 Zn3 I6 125.37(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 1.0(11) . . . . ? C1 C2 C3 C4 -3.2(10) . . . . ? C1 C2 C3 C30 175.8(6) . . . 6_565 ? C2 C3 C4 C5 2.4(9) . . . . ? C30 C3 C4 C5 -176.6(6) 6_565 . . . ? C3 C4 C5 N1 0.8(10) . . . . ? N2 C6 C7 C8 -0.8(15) . . . . ? C6 C7 C8 C9 -0.3(12) . . . . ? C6 C7 C8 C11 179.2(8) . . . . ? C7 C8 C9 C10 1.1(11) . . . . ? C11 C8 C9 C10 -178.5(6) . . . . ? C8 C9 C10 N2 -0.8(11) . . . . ? C7 C8 C11 N5 -178.8(7) . . . . ? C9 C8 C11 N5 0.7(10) . . . . ? C7 C8 C11 N3 1.1(10) . . . . ? C9 C8 C11 N3 -179.3(6) . . . . ? N5 C13 C14 C15 -178.2(6) . . . . ? N4 C13 C14 C15 0.8(9) . . . . ? N5 C13 C14 C18 0.0(9) . . . . ? N4 C13 C14 C18 179.0(6) . . . . ? C18 C14 C15 C16 -2.2(10) . . . . ? C13 C14 C15 C16 176.1(6) . . . . ? C14 C15 C16 N7 1.1(11) . . . . ? N7 C17 C18 C14 -0.3(10) . . . . ? C15 C14 C18 C17 1.8(10) . . . . ? C13 C14 C18 C17 -176.5(6) . . . . ? N4 C12 C19 C20 -177.9(6) . . . . ? N3 C12 C19 C20 3.3(9) . . . . ? N4 C12 C19 C23 3.5(10) . . . . ? N3 C12 C19 C23 -175.3(6) . . . . ? C23 C19 C20 C21 0.2(11) . . . . ? C12 C19 C20 C21 -178.4(7) . . . . ? C19 C20 C21 N6 0.3(12) . . . . ? N6 C22 C23 C19 1.3(11) . . . . ? C20 C19 C23 C22 -1.0(10) . . . . ? C12 C19 C23 C22 177.6(6) . . . . ? N8 C24 C25 C26 2.1(10) . . . . ? C24 C25 C26 C27 -1.2(10) . . . . ? C24 C25 C26 C29 178.7(6) . . . . ? C25 C26 C27 C28 -0.9(11) . . . . ? C29 C26 C27 C28 179.2(7) . . . . ? C26 C27 C28 N8 2.3(12) . . . . ? C25 C26 C29 N11 -158.0(6) . . . . ? C27 C26 C29 N11 21.9(9) . . . . ? C25 C26 C29 N9 23.0(9) . . . . ? C27 C26 C29 N9 -157.1(6) . . . . ? N10 C31 C32 C33 -1.1(9) . . . . ? N11 C31 C32 C33 -177.9(6) . . . . ? N10 C31 C32 C34 -177.6(7) . . . . ? N11 C31 C32 C34 5.6(10) . . . . ? C34 C32 C33 C35 -5.8(11) . . . 3_455 ? C31 C32 C33 C35 177.5(7) . . . 3_455 ? C33 C32 C34 C36 5.5(13) . . . 3_455 ? C31 C32 C34 C36 -177.8(8) . . . 3_455 ? C6A C1A C2A C3A 2.3(12) . . . . ? C18A C1A C2A C3A 179.9(10) . . . . ? C1A C2A C3A C4A -5.3(17) . . . . ? C2A C3A C4A C5A 7(3) . . . . ? C3A C4A C5A C6A -5(4) . . . . ? C2A C1A C6A C5A -1(2) . . . . ? C18A C1A C6A C5A -178.2(16) . . . . ? C2A C1A C6A C7A -178(2) . . . . ? C18A C1A C6A C7A 5(3) . . . . ? C4A C5A C6A C1A 2(3) . . . . ? C4A C5A C6A C7A 179(3) . . . . ? C1A C6A C7A C12A 1(5) . . . . ? C5A C6A C7A C12A -177(3) . . . . ? C1A C6A C7A C8A -179(3) . . . . ? C5A C6A C7A C8A 4(5) . . . . ? C12A C7A C8A C9A 0(6) . . . . ? C6A C7A C8A C9A 180(3) . . . . ? C7A C8A C9A C10A -2(4) . . . . ? C8A C9A C10A C11A 4(4) . . . . ? C9A C10A C11A C12A -3(4) . . . . ? C8A C7A C12A C11A 1(6) . . . . ? C6A C7A C12A C11A -179(3) . . . . ? C8A C7A C12A C13A 175(3) . . . . ? C6A C7A C12A C13A -5(5) . . . . ? C10A C11A C12A C7A 1(5) . . . . ? C10A C11A C12A C13A -174(2) . . . . ? C7A C12A C13A C18A 3(4) . . . . ? C11A C12A C13A C18A 178(2) . . . . ? C7A C12A C13A C14A -176(3) . . . . ? C11A C12A C13A C14A -2(3) . . . . ? C18A C13A C14A C15A -4(3) . . . . ? C12A C13A C14A C15A 175.7(18) . . . . ? C13A C14A C15A C16A 3(3) . . . . ? C14A C15A C16A C17A -1(3) . . . . ? C15A C16A C17A C18A 0(3) . . . . ? C14A C13A C18A C17A 3(3) . . . . ? C12A C13A C18A C17A -176.8(17) . . . . ? C14A C13A C18A C1A -178.7(14) . . . . ? C12A C13A C18A C1A 2(3) . . . . ? C16A C17A C18A C13A -1(3) . . . . ? C16A C17A C18A C1A -179.6(18) . . . . ? C6A C1A C18A C13A -6(2) . . . . ? C2A C1A C18A C13A 176.8(13) . . . . ? C6A C1A C18A C17A 172.7(17) . . . . ? C2A C1A C18A C17A -5(2) . . . . ? C6B C1B C2B C3B 0(3) . . . . ? C18B C1B C2B C3B -177(3) . . . . ? C1B C2B C3B C4B 2(4) . . . . ? C2B C3B C4B C5B -4(4) . . . . ? C3B C4B C5B C6B 4(4) . . . . ? C2B C1B C6B C5B 0(3) . . . . ? C18B C1B C6B C5B 177(3) . . . . ? C2B C1B C6B C7B 179.9(18) . . . . ? C18B C1B C6B C7B -3(4) . . . . ? C4B C5B C6B C1B -2(3) . . . . ? C4B C5B C6B C7B 178(2) . . . . ? C1B C6B C7B C12B 3(3) . . . . ? C5B C6B C7B C12B -177.5(16) . . . . ? C1B C6B C7B C8B -177.6(18) . . . . ? C5B C6B C7B C8B 2(3) . . . . ? C12B C7B C8B C9B -2(3) . . . . ? C6B C7B C8B C9B 178.6(17) . . . . ? C7B C8B C9B C10B 1(3) . . . . ? C8B C9B C10B C11B -1(3) . . . . ? C9B C10B C11B C12B 2(3) . . . . ? C8B C7B C12B C11B 2(3) . . . . ? C6B C7B C12B C11B -177.9(16) . . . . ? C8B C7B C12B C13B 179.6(17) . . . . ? C6B C7B C12B C13B -1(3) . . . . ? C10B C11B C12B C7B -2(3) . . . . ? C10B C11B C12B C13B -179.4(19) . . . . ? C7B C12B C13B C18B -1(4) . . . . ? C11B C12B C13B C18B 176(3) . . . . ? C7B C12B C13B C14B 174(2) . . . . ? C11B C12B C13B C14B -8(3) . . . . ? C18B C13B C14B C15B -5(5) . . . . ? C12B C13B C14B C15B -180(2) . . . . ? C13B C14B C15B C16B 5(4) . . . . ? C14B C15B C16B C17B -4(4) . . . . ? C15B C16B C17B C18B 3(5) . . . . ? C14B C13B C18B C17B 4(6) . . . . ? C12B C13B C18B C17B 179(3) . . . . ? C14B C13B C18B C1B -175(3) . . . . ? C12B C13B C18B C1B 0(6) . . . . ? C16B C17B C18B C13B -3(7) . . . . ? C16B C17B C18B C1B 176(3) . . . . ? C6B C1B C18B C13B 2(6) . . . . ? C2B C1B C18B C13B 179(3) . . . . ? C6B C1B C18B C17B -176(4) . . . . ? C2B C1B C18B C17B 0(6) . . . . ? C6C C1C C2C C3C 0.2(15) . . . . ? C7C C1C C2C C3C 177.5(9) . . . . ? C1C C2C C3C C4C 1.0(17) . . . . ? C2C C3C C4C C5C 0(2) . . . . ? C3C C4C C5C C6C -1(3) . . . . ? C2C C1C C6C C5C -1.9(18) . . . . ? C7C C1C C6C C5C -179.2(12) . . . . ? C2C C1C C6C C6C 179.0(13) . . . 2 ? C7C C1C C6C C6C 2(2) . . . 2 ? C4C C5C C6C C1C 3(2) . . . . ? C4C C5C C6C C6C -178.4(17) . . . 2 ? C6C C1C C7C C8C -176.2(11) . . . . ? C2C C1C C7C C8C 6.6(15) . . . . ? C6C C1C C7C C7C 3.0(16) . . . 2 ? C2C C1C C7C C7C -174.2(10) . . . 2 ? C7C C7C C8C C9C 4.8(18) 2 . . . ? C1C C7C C8C C9C -176.0(11) . . . . ? C7C C8C C9C C9C 0(2) . . . 2 ? C6H C1H C2H C3H 69.3(18) . . . . ? C1H C2H C3H C4H -63(2) . . . . ? C2H C3H C4H C5H 53(3) . . . . ? C3H C4H C5H C6H -53(3) . . . . ? C4H C5H C6H C1H 67(3) . . . . ? C2H C1H C6H C5H -74(2) . . . . ? C12H C7H C8H C9H 55(3) . . . . ? C7H C8H C9H C10H -56(3) . . . . ? C8H C9H C10H C11H 54(3) . . . . ? C9H C10H C11H C12H -54(3) . . . . ? C8H C7H C12H C11H -57(3) . . . . ? C10H C11H C12H C7H 56(3) . . . . ? C18H C13H C14H C15H 50(2) . . . . ? C13H C14H C15H C16H -45(2) . . . . ? C14H C15H C16H C17H 41(3) . . . . ? C15H C16H C17H C18H -41(3) . . . . ? C14H C13H C18H C17H -51(2) . . . . ? C16H C17H C18H C13H 46(2) . . . . ? C2 C1 N1 C5 2.2(11) . . . . ? C2 C1 N1 Zn1 -170.3(6) . . . . ? C4 C5 N1 C1 -3.1(10) . . . . ? C4 C5 N1 Zn1 169.1(5) . . . . ? C9 C10 N2 C6 -0.3(12) . . . . ? C9 C10 N2 Zn1 -174.1(6) . . . . ? C7 C6 N2 C10 1.2(14) . . . . ? C7 C6 N2 Zn1 175.2(7) . . . . ? N5 C11 N3 C12 4.1(9) . . . . ? C8 C11 N3 C12 -175.8(6) . . . . ? N4 C12 N3 C11 -5.8(9) . . . . ? C19 C12 N3 C11 172.9(5) . . . . ? N3 C12 N4 C13 2.4(9) . . . . ? C19 C12 N4 C13 -176.2(6) . . . . ? N5 C13 N4 C12 3.1(9) . . . . ? C14 C13 N4 C12 -175.8(6) . . . . ? N3 C11 N5 C13 0.6(9) . . . . ? C8 C11 N5 C13 -179.5(5) . . . . ? N4 C13 N5 C11 -4.5(9) . . . . ? C14 C13 N5 C11 174.4(5) . . . . ? C23 C22 N6 C21 -0.8(11) . . . . ? C23 C22 N6 Zn2 179.4(5) . . . . ? C20 C21 N6 C22 -0.1(11) . . . . ? C20 C21 N6 Zn2 179.8(6) . . . . ? C18 C17 N7 C16 -0.8(10) . . . . ? C18 C17 N7 Zn3 172.0(5) . . . . ? C15 C16 N7 C17 0.4(11) . . . . ? C15 C16 N7 Zn3 -172.7(6) . . . . ? C27 C28 N8 C24 -1.5(11) . . . . ? C27 C28 N8 Zn2 -176.5(6) . . . . ? C25 C24 N8 C28 -0.8(10) . . . . ? C25 C24 N8 Zn2 174.2(5) . . . . ? N10 C30 N9 C29 3.2(9) . . . . ? C3 C30 N9 C29 -177.0(5) 6_566 . . . ? N11 C29 N9 C30 1.4(9) . . . . ? C26 C29 N9 C30 -179.7(5) . . . . ? N9 C30 N10 C31 -4.6(8) . . . . ? C3 C30 N10 C31 175.6(5) 6_566 . . . ? N11 C31 N10 C30 1.6(9) . . . . ? C32 C31 N10 C30 -174.9(5) . . . . ? N10 C31 N11 C29 2.3(9) . . . . ? C32 C31 N11 C29 178.8(5) . . . . ? N9 C29 N11 C31 -3.9(9) . . . . ? C26 C29 N11 C31 177.2(5) . . . . ? C33 C35 N12 C36 5.8(12) 3_545 . . . ? C33 C35 N12 Zn3 -169.9(6) 3_545 . . . ? C34 C36 N12 C35 -6.1(14) 3_545 . . . ? C34 C36 N12 Zn3 169.8(8) 3_545 . . . ? C1 N1 Zn1 N2 81.3(5) . . . . ? C5 N1 Zn1 N2 -90.8(5) . . . . ? C1 N1 Zn1 I2 -28.8(5) . . . . ? C5 N1 Zn1 I2 159.1(5) . . . . ? C1 N1 Zn1 I1 -168.7(5) . . . . ? C5 N1 Zn1 I1 19.2(5) . . . . ? C10 N2 Zn1 N1 -148.1(6) . . . . ? C6 N2 Zn1 N1 38.2(7) . . . . ? C10 N2 Zn1 I2 -38.6(6) . . . . ? C6 N2 Zn1 I2 147.7(6) . . . . ? C10 N2 Zn1 I1 98.7(6) . . . . ? C6 N2 Zn1 I1 -75.1(7) . . . . ? C22 N6 Zn2 N8 -92.0(6) . . . . ? C21 N6 Zn2 N8 88.2(6) . . . . ? C22 N6 Zn2 I4 22.9(6) . . . . ? C21 N6 Zn2 I4 -157.0(5) . . . . ? C22 N6 Zn2 I3 156.2(5) . . . . ? C21 N6 Zn2 I3 -23.6(6) . . . . ? C28 N8 Zn2 N6 -67.4(6) . . . . ? C24 N8 Zn2 N6 117.7(5) . . . . ? C28 N8 Zn2 I4 176.8(5) . . . . ? C24 N8 Zn2 I4 1.9(6) . . . . ? C28 N8 Zn2 I3 45.5(6) . . . . ? C24 N8 Zn2 I3 -129.3(5) . . . . ? C35 N12 Zn3 N7 89.3(6) . . . . ? C36 N12 Zn3 N7 -86.3(7) . . . . ? C35 N12 Zn3 I5 -159.5(5) . . . . ? C36 N12 Zn3 I5 24.9(7) . . . . ? C35 N12 Zn3 I6 -21.9(6) . . . . ? C36 N12 Zn3 I6 162.5(6) . . . . ? C17 N7 Zn3 N12 132.9(5) . . . . ? C16 N7 Zn3 N12 -54.3(6) . . . . ? C17 N7 Zn3 I5 20.4(5) . . . . ? C16 N7 Zn3 I5 -166.8(5) . . . . ? C17 N7 Zn3 I6 -114.5(5) . . . . ? C16 N7 Zn3 I6 58.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 28.78 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 2.051 _refine_diff_density_min -3.070 _refine_diff_density_rms 0.145 #==END data_anth_4b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68.21 H63.90 I6 N12 Zn3' _chemical_formula_weight 2009.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.318(3) _cell_length_b 14.8209(12) _cell_length_c 31.354(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.8840(10) _cell_angle_gamma 90.00 _cell_volume 15999(2) _cell_formula_units_Z 8 _cell_measurement_temperature 80(2) _cell_measurement_reflns_used 6783 _cell_measurement_theta_min 2 _cell_measurement_theta_max 27 _exptl_crystal_description block _exptl_crystal_colour 'deep yellow' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.668 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7721 _exptl_absorpt_coefficient_mu 3.251 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.3874 _exptl_absorpt_correction_T_max 0.8044 _exptl_absorpt_process_details SADABS _exptl_special_details ; Absoption correction was analytical performed by using face indexing method in the XPREP programs. ; _diffrn_ambient_temperature 80(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_% none _diffrn_reflns_number 93937 _diffrn_reflns_av_R_equivalents 0.0580 _diffrn_reflns_av_sigmaI/netI 0.0663 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 28.73 _reflns_number_total 19512 _reflns_number_gt 11205 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XSHELL' _computing_publication_material 'Bruker SHELXTL' _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. The thermal temperature factors of the guest molecules were isotropically refined because of severe disoder. Several restraints and constraints were applied to severely disordered molecules on a basis of chemical symmetry of the molecules. The occupancy factors of the disordered anthracene molecule (C1A to C14A, C1B to C14B, C1C to C14C, and C1D to C14D ) and cyclohexane molecules (C7S to C12S, C7T to C12T, C13S to C18S) were refined which converged to 39(2)%, 15(2)%, 37(2)%, 45(2)%, 32(2)%, 46(2)%, and 41(3)%,respectively. Large residual electron density peaks sit around iodide atoms. ; _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^)+(0.1726P)^2^+560.8419P] 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 19512 _refine_ls_number_parameters 778 _refine_ls_number_restraints 344 _refine_ls_R_factor_all 0.1723 _refine_ls_R_factor_gt 0.1098 _refine_ls_wR_factor_ref 0.3457 _refine_ls_wR_factor_gt 0.2990 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 C1 C 0.4408(7) 1.0063(16) 0.4079(5) 0.103(9) Uani 1 1 d . . . H1 H 0.4292 1.0400 0.3826 0.124 Uiso 1 1 calc R . . C2 C 0.4721(7) 0.9582(16) 0.4069(6) 0.106(9) Uani 1 1 d . . . H2 H 0.4838 0.9626 0.3825 0.127 Uiso 1 1 calc R . . C3 C 0.4879(3) 0.9005(8) 0.4418(4) 0.036(3) Uani 1 1 d . . . C4 C 0.4697(4) 0.9005(10) 0.4756(5) 0.053(4) Uani 1 1 d . . . H4 H 0.4786 0.8618 0.5000 0.063 Uiso 1 1 calc R . . C5 C 0.4380(4) 0.9572(9) 0.4746(5) 0.049(3) Uani 1 1 d . . . H5 H 0.4260 0.9564 0.4989 0.059 Uiso 1 1 calc R . . C6 C 0.3260(4) 0.9451(9) 0.3996(4) 0.048(3) Uani 1 1 d . . . H6 H 0.3411 0.9140 0.4240 0.057 Uiso 1 1 calc R . . C7 C 0.2962(4) 0.8985(8) 0.3716(4) 0.043(3) Uani 1 1 d . . . H7 H 0.2909 0.8371 0.3768 0.051 Uiso 1 1 calc R . . C8 C 0.2746(3) 0.9443(7) 0.3360(4) 0.033(2) Uani 1 1 d . . . C9 C 0.2834(4) 1.0335(8) 0.3302(4) 0.045(3) Uani 1 1 d . . . H9 H 0.2690 1.0664 0.3059 0.054 Uiso 1 1 calc R . . C10 C 0.3133(4) 1.0746(8) 0.3599(4) 0.047(3) Uani 1 1 d . . . H10 H 0.3189 1.1362 0.3557 0.056 Uiso 1 1 calc R . . C11 C 0.2428(3) 0.8999(7) 0.3042(4) 0.034(2) Uani 1 1 d . . . C12 C 0.2065(3) 0.7777(7) 0.2802(4) 0.034(2) Uani 1 1 d . . . C13 C 0.1932(3) 0.9103(7) 0.2453(4) 0.034(2) Uani 1 1 d . . . C14 C 0.1987(4) 0.6800(7) 0.2814(4) 0.039(3) Uani 1 1 d . . . C15 C 0.2224(4) 0.6199(7) 0.3070(4) 0.040(3) Uani 1 1 d . . . H15 H 0.2444 0.6407 0.3279 0.047 Uiso 1 1 calc R . . C16 C 0.2146(4) 0.5282(8) 0.3028(5) 0.047(3) Uani 1 1 d . . . H16 H 0.2324 0.4873 0.3201 0.056 Uiso 1 1 calc R . . C17 C 0.1598(4) 0.5517(9) 0.2509(5) 0.057(4) Uani 1 1 d . . . H17 H 0.1377 0.5281 0.2309 0.069 Uiso 1 1 calc R . . C18 C 0.1655(4) 0.6451(8) 0.2524(5) 0.055(4) Uani 1 1 d . . . H18 H 0.1474 0.6842 0.2342 0.067 Uiso 1 1 calc R . . C19 C 0.1501(4) 0.2854(11) 0.3501(6) 0.061(4) Uani 1 1 d . . . H19 H 0.1743 0.2549 0.3537 0.073 Uiso 1 1 calc R . . C20 C 0.1272(4) 0.2716(11) 0.3803(6) 0.060(4) Uani 1 1 d . . . H20 H 0.1361 0.2329 0.4046 0.072 Uiso 1 1 calc R . . C21 C 0.0803(5) 0.3693(12) 0.3405(6) 0.068(5) Uani 1 1 d . . . H21 H 0.0561 0.3998 0.3361 0.082 Uiso 1 1 calc R . . C22 C 0.1053(5) 0.3797(12) 0.3117(7) 0.069(5) Uani 1 1 d . . . H22 H 0.0970 0.4182 0.2872 0.082 Uiso 1 1 calc R . . C23 C 0.1709(3) 0.9627(7) 0.2080(4) 0.034(2) Uani 1 1 d . . . C24 C 0.1404(4) 0.9195(7) 0.1798(5) 0.052(4) Uani 1 1 d . . . H24 H 0.1341 0.8583 0.1840 0.063 Uiso 1 1 calc R . . C25 C 0.1194(5) 0.9698(9) 0.1451(5) 0.064(5) Uani 1 1 d . . . H25 H 0.0987 0.9406 0.1254 0.077 Uiso 1 1 calc R . . C26 C 0.1557(4) 1.0958(7) 0.1653(4) 0.039(3) Uani 1 1 d . . . H26 H 0.1612 1.1573 0.1607 0.047 Uiso 1 1 calc R . . C27 C 0.1785(4) 1.0509(7) 0.2004(4) 0.039(3) Uani 1 1 d . . . H27 H 0.1994 1.0813 0.2192 0.047 Uiso 1 1 calc R . . C28 C 0.0978(6) 0.9942(12) 0.0216(6) 0.075(5) Uani 1 1 d . . . H28 H 0.1203 1.0308 0.0239 0.089 Uiso 1 1 calc R . . C29 C 0.0934(6) 0.9200(11) -0.0064(6) 0.067(5) Uani 1 1 d . . . H29 H 0.1119 0.9063 -0.0231 0.080 Uiso 1 1 calc R . . C30 C 0.0611(4) 0.8679(8) -0.0086(4) 0.040(3) Uani 1 1 d . . . C31 C 0.0345(4) 0.8899(9) 0.0162(4) 0.048(3) Uani 1 1 d . . . H31 H 0.0121 0.8538 0.0151 0.057 Uiso 1 1 calc R . . C32 C 0.0412(4) 0.9657(8) 0.0425(5) 0.052(4) Uani 1 1 d . . . H32 H 0.0228 0.9814 0.0592 0.062 Uiso 1 1 calc R . . C33 C 0.0548(3) 0.7848(7) -0.0378(4) 0.033(2) Uani 1 1 d . . . C34 C 0.0681(3) 0.7020(8) -0.0921(4) 0.036(2) Uani 1 1 d . . . C35 C 0.0211(3) 0.6592(8) -0.0599(4) 0.038(3) Uani 1 1 d . . . C36 C 0.0930(4) 0.6880(8) -0.1244(4) 0.040(3) Uani 1 1 d . . . I1 I 0.35735(3) 1.08424(9) 0.51218(3) 0.0655(3) Uani 1 1 d . . . I2 I 0.39338(3) 1.23949(6) 0.40428(4) 0.0715(4) Uani 1 1 d . . . I3 I 0.12669(3) 0.33728(7) 0.19326(4) 0.0610(3) Uani 1 1 d . . . I4 I 0.23198(3) 0.26502(6) 0.29366(4) 0.0617(3) Uani 1 1 d . . . I5 I 0.02778(4) 1.14577(8) 0.12521(4) 0.0790(4) Uani 1 1 d . . . I6 I 0.12163(6) 1.23558(8) 0.05374(5) 0.1050(6) Uani 1 1 d . . . N1 N 0.4243(3) 1.0105(7) 0.4425(3) 0.041(2) Uani 1 1 d . . . N2 N 0.3341(3) 1.0314(6) 0.3936(3) 0.033(2) Uani 1 1 d . . . N3 N 0.2232(3) 0.9508(6) 0.2718(3) 0.036(2) Uani 1 1 d . . . N4 N 0.1829(3) 0.8245(6) 0.2488(3) 0.036(2) Uani 1 1 d . . . N5 N 0.2363(3) 0.8113(6) 0.3101(3) 0.034(2) Uani 1 1 d . . . N6 N 0.1260(3) 1.0557(7) 0.1374(3) 0.047(3) Uani 1 1 d . . . N7 N 0.1834(3) 0.4951(7) 0.2758(4) 0.045(3) Uani 1 1 d . . . N8 N 0.1386(3) 0.3411(7) 0.3160(4) 0.047(3) Uani 1 1 d . . . N9 N 0.0720(4) 1.0167(8) 0.0455(4) 0.057(3) Uani 1 1 d . . . N10 N 0.0766(3) 0.7753(6) -0.0656(3) 0.034(2) Uani 1 1 d . . . N11 N 0.0406(3) 0.6460(7) -0.0909(4) 0.040(2) Uani 1 1 d . . . N12 N 0.0271(3) 0.7275(7) -0.0312(3) 0.037(2) Uani 1 1 d . . . Zn1 Zn 0.37724(4) 1.09428(9) 0.43966(5) 0.0417(4) Uani 1 1 d . . . Zn2 Zn 0.17078(5) 0.35815(9) 0.26879(6) 0.0472(4) Uani 1 1 d . . . Zn3 Zn 0.08590(6) 1.12243(10) 0.08980(5) 0.0617(6) Uani 1 1 d . . . C1A C 0.1482(15) 0.589(4) 0.3834(18) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H1A H 0.1488 0.5276 0.3928 0.141 Uiso 0.393(16) 1 calc PR A 1 C2A C 0.1696(14) 0.654(3) 0.3996(15) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H2A H 0.1861 0.6255 0.4239 0.141 Uiso 0.393(16) 1 calc PR A 1 C3A C 0.1819(13) 0.726(4) 0.4037(15) 0.117(8) Uiso 0.393(16) 1 d PD A 1 C4A C 0.2067(15) 0.801(3) 0.4169(17) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H4A H 0.2302 0.7754 0.4329 0.141 Uiso 0.393(16) 1 calc PR A 1 C5A C 0.2131(17) 0.886(4) 0.4180(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1 C6A C 0.2417(17) 0.932(4) 0.443(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H6A H 0.2614 0.9040 0.4647 0.141 Uiso 0.393(16) 1 calc PR A 1 C7A C 0.2405(19) 1.030(4) 0.436(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H7A H 0.2563 1.0679 0.4571 0.141 Uiso 0.393(16) 1 calc PR A 1 C8A C 0.2200(18) 1.066(4) 0.403(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H8A H 0.2245 1.1272 0.3962 0.141 Uiso 0.393(16) 1 calc PR A 1 C9A C 0.1908(18) 1.018(4) 0.377(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H9A H 0.1722 1.0490 0.3554 0.141 Uiso 0.393(16) 1 calc PR A 1 C10A C 0.1874(17) 0.923(3) 0.3803(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1 C11A C 0.1616(17) 0.864(4) 0.3542(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H11A H 0.1446 0.8903 0.3295 0.141 Uiso 0.393(16) 1 calc PR A 1 C12A C 0.1576(17) 0.774(4) 0.3594(19) 0.117(8) Uiso 0.393(16) 1 d PD A 1 C13A C 0.1268(18) 0.723(4) 0.338(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H13A H 0.1079 0.7520 0.3157 0.141 Uiso 0.393(16) 1 calc PR A 1 C14A C 0.1212(19) 0.634(4) 0.345(2) 0.117(8) Uiso 0.393(16) 1 d PD A 1 H14A H 0.1009 0.6011 0.3263 0.141 Uiso 0.393(16) 1 calc PR A 1 C1B C 0.144(3) 0.646(6) 0.365(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H1B H 0.1617 0.6098 0.3847 0.133 Uiso 0.155(16) 1 calc PR B 2 C2B C 0.146(2) 0.729(6) 0.355(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H2B H 0.1670 0.7475 0.3778 0.133 Uiso 0.155(16) 1 calc PR B 2 C3B C 0.138(2) 0.795(5) 0.337(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 C4B C 0.134(3) 0.888(5) 0.325(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H4B H 0.1504 0.9171 0.3495 0.133 Uiso 0.155(16) 1 calc PR B 2 C5B C 0.121(3) 0.953(5) 0.299(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 C6B C 0.134(3) 1.037(5) 0.300(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H6B H 0.1574 1.0565 0.3186 0.133 Uiso 0.155(16) 1 calc PR B 2 C7B C 0.109(4) 1.098(6) 0.268(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H7B H 0.1133 1.1610 0.2710 0.133 Uiso 0.155(16) 1 calc PR B 2 C8B C 0.084(4) 1.069(6) 0.237(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H8B H 0.0723 1.1091 0.2143 0.133 Uiso 0.155(16) 1 calc PR B 2 C9B C 0.071(3) 0.982(6) 0.237(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H9B H 0.0488 0.9645 0.2157 0.133 Uiso 0.155(16) 1 calc PR B 2 C10B C 0.091(3) 0.916(5) 0.266(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 C11B C 0.087(3) 0.823(5) 0.265(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H11B H 0.0699 0.7981 0.2403 0.133 Uiso 0.155(16) 1 calc PR B 2 C12B C 0.103(3) 0.763(5) 0.297(3) 0.111(18) Uiso 0.155(16) 1 d PD B 2 C13B C 0.092(3) 0.675(6) 0.300(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H13B H 0.0734 0.6509 0.2757 0.133 Uiso 0.155(16) 1 calc PR B 2 C14B C 0.105(3) 0.620(6) 0.334(4) 0.111(18) Uiso 0.155(16) 1 d PD B 2 H14B H 0.0913 0.5681 0.3398 0.133 Uiso 0.155(16) 1 calc PR B 2 C1C C 0.2052(17) 0.940(4) 0.4784(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H1C H 0.2075 0.9127 0.5064 0.144 Uiso 0.369(16) 1 calc PR C 3 C2C C 0.1750(15) 0.960(3) 0.4499(17) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H2C H 0.1554 0.9403 0.4644 0.144 Uiso 0.369(16) 1 calc PR C 3 C3C C 0.1563(15) 0.986(3) 0.4182(17) 0.120(8) Uiso 0.369(16) 1 d PD C 3 C4C C 0.1243(14) 1.006(5) 0.3831(16) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H4C H 0.1024 0.9853 0.3930 0.144 Uiso 0.369(16) 1 calc PR C 3 C5C C 0.1098(15) 1.038(5) 0.3450(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3 C6C C 0.0730(16) 1.055(5) 0.327(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H6C H 0.0523 1.0371 0.3397 0.144 Uiso 0.369(16) 1 calc PR C 3 C7C C 0.0663(18) 1.102(5) 0.284(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H7C H 0.0407 1.1220 0.2714 0.144 Uiso 0.369(16) 1 calc PR C 3 C8C C 0.0923(18) 1.117(5) 0.265(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H8C H 0.0860 1.1421 0.2362 0.144 Uiso 0.369(16) 1 calc PR C 3 C9C C 0.1301(17) 1.098(5) 0.2836(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H9C H 0.1495 1.1113 0.2679 0.144 Uiso 0.369(16) 1 calc PR C 3 C10C C 0.1417(16) 1.058(5) 0.3254(18) 0.120(8) Uiso 0.369(16) 1 d PD C 3 C11C C 0.1786(16) 1.057(5) 0.3531(18) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H11C H 0.1995 1.0745 0.3403 0.144 Uiso 0.369(16) 1 calc PR C 3 C12C C 0.1884(16) 1.034(4) 0.3961(19) 0.120(8) Uiso 0.369(16) 1 d PD C 3 C13C C 0.2261(17) 1.021(5) 0.419(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H13C H 0.2461 1.0493 0.4080 0.144 Uiso 0.369(16) 1 calc PR C 3 C14C C 0.2367(16) 0.970(5) 0.456(2) 0.120(8) Uiso 0.369(16) 1 d PD C 3 H14C H 0.2631 0.9543 0.4667 0.144 Uiso 0.369(16) 1 calc PR C 3 C13S C 0.100(2) 1.055(7) 0.259(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H13D H 0.1224 1.0511 0.2837 0.236 Uiso 0.41(3) 1 calc PR D 7 H13E H 0.1092 1.0742 0.2327 0.236 Uiso 0.41(3) 1 calc PR D 7 C14S C 0.081(3) 0.963(6) 0.250(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H14D H 0.0979 0.9169 0.2684 0.236 Uiso 0.41(3) 1 calc PR D 7 H14E H 0.0780 0.9464 0.2191 0.236 Uiso 0.41(3) 1 calc PR D 7 C15S C 0.041(2) 0.970(6) 0.263(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H15A H 0.0236 1.0057 0.2400 0.236 Uiso 0.41(3) 1 calc PR D 7 H15B H 0.0300 0.9087 0.2623 0.236 Uiso 0.41(3) 1 calc PR D 7 C16S C 0.040(3) 1.011(6) 0.306(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H16A H 0.0127 1.0128 0.3099 0.236 Uiso 0.41(3) 1 calc PR D 7 H16B H 0.0554 0.9741 0.3301 0.236 Uiso 0.41(3) 1 calc PR D 7 C17S C 0.055(3) 1.101(6) 0.309(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H17A H 0.0750 1.1074 0.3362 0.236 Uiso 0.41(3) 1 calc PR D 7 H17B H 0.0340 1.1441 0.3092 0.236 Uiso 0.41(3) 1 calc PR D 7 C18S C 0.074(3) 1.123(5) 0.268(3) 0.20(2) Uiso 0.41(3) 1 d PD D 7 H18A H 0.0532 1.1330 0.2419 0.236 Uiso 0.41(3) 1 calc PR D 7 H18B H 0.0889 1.1806 0.2744 0.236 Uiso 0.41(3) 1 calc PR D 7 C1S C 0.2953(13) 0.452(3) 0.4176(16) 0.23(2) Uiso 1 1 d D . . H1S1 H 0.2941 0.4375 0.3865 0.278 Uiso 1 1 calc R . . H1S2 H 0.3150 0.4996 0.4267 0.278 Uiso 1 1 calc R . . C2S C 0.2562(10) 0.486(2) 0.4224(12) 0.159(13) Uiso 1 1 d D . . H2S1 H 0.2467 0.5336 0.4005 0.191 Uiso 1 1 calc R . . H2S2 H 0.2581 0.5115 0.4519 0.191 Uiso 1 1 calc R . . C3S C 0.2277(9) 0.403(2) 0.4149(11) 0.142(11) Uiso 1 1 d D . . H3S1 H 0.2026 0.4242 0.4202 0.170 Uiso 1 1 calc R . . H3S2 H 0.2232 0.3866 0.3836 0.170 Uiso 1 1 calc R . . C4S C 0.2388(9) 0.320(2) 0.4411(11) 0.138(11) Uiso 1 1 d D . . H4S1 H 0.2398 0.3317 0.4724 0.166 Uiso 1 1 calc R . . H4S2 H 0.2195 0.2716 0.4309 0.166 Uiso 1 1 calc R . . C5S C 0.2762(12) 0.293(3) 0.4355(14) 0.188(17) Uiso 1 1 d D . . H5S1 H 0.2736 0.2687 0.4055 0.225 Uiso 1 1 calc R . . H5S2 H 0.2860 0.2431 0.4563 0.225 Uiso 1 1 calc R . . C6S C 0.3071(10) 0.373(3) 0.4433(12) 0.160(13) Uiso 1 1 d D . . H6S1 H 0.3125 0.3902 0.4746 0.191 Uiso 1 1 calc R . . H6S2 H 0.3316 0.3506 0.4369 0.191 Uiso 1 1 calc R . . C7S C 0.043(3) 0.823(6) 0.441(2) 0.15(2) Uiso 0.32(2) 1 d PD E 4 H7S1 H 0.0685 0.8359 0.4620 0.183 Uiso 0.32(2) 1 calc PR E 4 H7S2 H 0.0227 0.8286 0.4578 0.183 Uiso 0.32(2) 1 calc PR E 4 C8S C 0.037(2) 0.895(5) 0.406(3) 0.124(17) Uiso 0.32(2) 1 d PD E 4 H8S1 H 0.0587 0.8953 0.3910 0.149 Uiso 0.32(2) 1 calc PR E 4 H8S2 H 0.0349 0.9549 0.4191 0.149 Uiso 0.32(2) 1 calc PR E 4 C9S C -0.0019(19) 0.870(4) 0.373(2) 0.103(14) Uiso 0.32(2) 1 d PD E 4 H9S1 H -0.0232 0.9014 0.3832 0.124 Uiso 0.32(2) 1 calc PR E 4 H9S2 H -0.0007 0.8947 0.3446 0.124 Uiso 0.32(2) 1 calc PR E 4 C10S C -0.0133(18) 0.773(4) 0.367(3) 0.12(3) Uiso 0.32(2) 1 d PD E 4 H10A H -0.0313 0.7570 0.3859 0.138 Uiso 0.32(2) 1 calc PR E 4 H10B H -0.0270 0.7630 0.3361 0.138 Uiso 0.32(2) 1 calc PR E 4 C11S C 0.020(2) 0.716(5) 0.377(3) 0.133(19) Uiso 0.32(2) 1 d PD E 4 H11D H 0.0371 0.7289 0.3567 0.159 Uiso 0.32(2) 1 calc PR E 4 H11E H 0.0121 0.6524 0.3737 0.159 Uiso 0.32(2) 1 calc PR E 4 C12S C 0.044(3) 0.733(5) 0.426(3) 0.18(3) Uiso 0.32(2) 1 d PD E 4 H12A H 0.0335 0.6930 0.4461 0.212 Uiso 0.32(2) 1 calc PR E 4 H12B H 0.0715 0.7150 0.4283 0.212 Uiso 0.32(2) 1 calc PR E 4 C7T C 0.0824(15) 0.819(4) 0.425(2) 0.15(2) Uiso 0.46(2) 1 d PD F 5 H7T1 H 0.0895 0.8256 0.3962 0.183 Uiso 0.46(2) 1 calc PR F 5 H7T2 H 0.1030 0.8473 0.4474 0.183 Uiso 0.46(2) 1 calc PR F 5 C8T C 0.0445(16) 0.867(3) 0.423(2) 0.124(17) Uiso 0.46(2) 1 d PD F 5 H8T1 H 0.0459 0.9303 0.4137 0.149 Uiso 0.46(2) 1 calc PR F 5 H8T2 H 0.0381 0.8669 0.4526 0.149 Uiso 0.46(2) 1 calc PR F 5 C9T C 0.0134(13) 0.813(3) 0.3895(16) 0.103(14) Uiso 0.46(2) 1 d PD F 5 H9T1 H -0.0122 0.8420 0.3872 0.124 Uiso 0.46(2) 1 calc PR F 5 H9T2 H 0.0199 0.8175 0.3605 0.124 Uiso 0.46(2) 1 calc PR F 5 C10T C 0.0092(13) 0.715(3) 0.3992(18) 0.105(17) Uiso 0.46(2) 1 d PD F 5 H10C H -0.0003 0.7082 0.4264 0.126 Uiso 0.46(2) 1 calc PR F 5 H10D H -0.0099 0.6862 0.3751 0.126 Uiso 0.46(2) 1 calc PR F 5 C11T C 0.0460(15) 0.671(3) 0.404(2) 0.133(19) Uiso 0.46(2) 1 d PD F 5 H11F H 0.0518 0.6629 0.3749 0.159 Uiso 0.46(2) 1 calc PR F 5 H11G H 0.0443 0.6101 0.4167 0.159 Uiso 0.46(2) 1 calc PR F 5 C12T C 0.0808(17) 0.725(4) 0.435(2) 0.18(3) Uiso 0.46(2) 1 d PD F 5 H12C H 0.0786 0.7180 0.4653 0.212 Uiso 0.46(2) 1 calc PR F 5 H12D H 0.1056 0.6963 0.4319 0.212 Uiso 0.46(2) 1 calc PR F 5 C1D C -0.022(2) 0.325(4) 0.271(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H1D H -0.0372 0.2920 0.2870 0.171 Uiso 0.452(10) 1 calc PR G 6 C2D C -0.0175(17) 0.410(4) 0.2689(19) 0.143(8) Uiso 0.452(10) 1 d PD . 6 H2D H -0.0338 0.4309 0.2872 0.171 Uiso 0.452(10) 1 calc PR G 6 C3D C -0.0058(15) 0.476(4) 0.2586(16) 0.143(8) Uiso 0.452(10) 1 d PD . 6 C4D C 0.0000 0.569(3) 0.2500 0.143(8) Uiso 0.90(2) 2 d SPD G 6 H4D H -0.0206 0.5966 0.2600 0.171 Uiso 0.452(10) 1 calc PR G 6 C5D C 0.0166(18) 0.636(4) 0.237(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6 C6D C 0.0159(18) 0.723(3) 0.247(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6 H6D H 0.0003 0.7456 0.2651 0.171 Uiso 0.452(10) 1 calc PR G 6 C7D C 0.0412(19) 0.781(4) 0.227(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H7D H 0.0444 0.8425 0.2356 0.171 Uiso 0.452(10) 1 calc PR G 6 C8D C 0.0584(19) 0.753(4) 0.199(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H8D H 0.0674 0.7937 0.1804 0.171 Uiso 0.452(10) 1 calc PR G 6 C9D C 0.0643(18) 0.662(4) 0.196(2) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H9D H 0.0853 0.6414 0.1846 0.171 Uiso 0.452(10) 1 calc PR G 6 C10D C 0.0402(16) 0.597(3) 0.2101(18) 0.117(19) Uiso 0.452(10) 1 d PD G 6 C11D C 0.0421(18) 0.504(4) 0.209(2) 0.143(8) Uiso 0.452(10) 1 d PD . 6 H11H H 0.0602 0.4796 0.1939 0.171 Uiso 0.452(10) 1 calc PR G 6 C12D C 0.022(2) 0.442(4) 0.227(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6 C13D C 0.021(2) 0.351(4) 0.220(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H13F H 0.0355 0.3281 0.2001 0.171 Uiso 0.452(10) 1 calc PR G 6 C14D C 0.003(3) 0.290(3) 0.240(3) 0.143(8) Uiso 0.452(10) 1 d PD G 6 H14F H 0.0048 0.2267 0.2357 0.171 Uiso 0.452(10) 1 calc PR G 6 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 C1 0.130(17) 0.142(19) 0.041(9) 0.058(11) 0.027(10) 0.105(16) C2 0.15(2) 0.124(17) 0.055(10) 0.062(11) 0.046(12) 0.097(16) C3 0.033(6) 0.030(5) 0.039(6) 0.010(5) -0.001(5) 0.006(4) C4 0.055(8) 0.053(8) 0.052(8) 0.023(7) 0.015(7) 0.015(6) C5 0.051(8) 0.045(7) 0.054(8) 0.021(6) 0.020(6) 0.019(6) C6 0.049(7) 0.038(6) 0.043(7) 0.006(5) -0.019(6) 0.006(5) C7 0.047(7) 0.027(5) 0.041(7) 0.003(5) -0.017(5) 0.003(5) C8 0.035(6) 0.023(5) 0.035(6) -0.007(4) -0.005(5) 0.010(4) C9 0.052(7) 0.030(6) 0.040(7) -0.001(5) -0.019(6) 0.004(5) C10 0.062(8) 0.024(5) 0.045(7) -0.001(5) -0.008(6) -0.002(5) C11 0.038(6) 0.025(5) 0.037(6) -0.001(4) 0.003(5) 0.005(4) C12 0.039(6) 0.018(5) 0.040(6) -0.004(4) -0.002(5) 0.001(4) C13 0.036(6) 0.022(5) 0.039(6) 0.001(4) -0.004(5) 0.005(4) C14 0.041(6) 0.015(4) 0.054(7) 0.000(5) -0.002(5) -0.001(4) C15 0.046(7) 0.023(5) 0.046(7) 0.009(5) 0.002(5) -0.002(5) C16 0.047(7) 0.031(6) 0.060(8) 0.010(6) 0.008(6) 0.005(5) C17 0.057(8) 0.029(6) 0.075(10) -0.009(6) -0.009(7) -0.005(6) C18 0.064(9) 0.024(6) 0.061(9) 0.006(6) -0.023(7) -0.007(6) C19 0.047(8) 0.058(9) 0.077(11) 0.020(8) 0.012(8) 0.019(7) C20 0.050(8) 0.059(9) 0.074(10) 0.034(8) 0.020(8) 0.013(7) C21 0.078(11) 0.068(10) 0.061(10) 0.016(8) 0.023(9) 0.029(9) C22 0.062(10) 0.064(10) 0.086(12) 0.019(9) 0.029(9) 0.016(8) C23 0.039(6) 0.022(5) 0.030(6) -0.005(4) -0.010(5) 0.008(4) C24 0.059(8) 0.017(5) 0.059(8) -0.003(5) -0.034(7) -0.008(5) C25 0.076(10) 0.030(6) 0.061(9) 0.006(6) -0.040(8) 0.004(6) C26 0.046(7) 0.022(5) 0.039(6) 0.002(4) -0.010(5) 0.001(5) C27 0.049(7) 0.025(5) 0.035(6) 0.003(5) -0.010(5) -0.002(5) C28 0.082(12) 0.064(10) 0.071(11) -0.008(9) 0.002(10) -0.044(9) C29 0.091(12) 0.056(9) 0.056(9) -0.018(7) 0.020(9) -0.026(9) C30 0.045(7) 0.030(6) 0.034(6) -0.007(5) -0.013(5) -0.003(5) C31 0.049(8) 0.041(7) 0.039(7) -0.012(5) -0.018(6) 0.007(6) C32 0.063(9) 0.030(6) 0.046(8) -0.001(5) -0.022(6) 0.001(6) C33 0.035(6) 0.026(5) 0.032(6) 0.000(4) -0.007(5) 0.002(4) C34 0.031(6) 0.032(5) 0.042(6) -0.002(5) 0.004(5) 0.004(4) C35 0.036(6) 0.034(6) 0.042(7) -0.011(5) 0.006(5) -0.014(5) C36 0.052(7) 0.027(5) 0.039(7) 0.003(5) 0.003(6) 0.001(5) I1 0.0487(5) 0.0910(8) 0.0509(6) -0.0292(5) -0.0014(4) 0.0077(5) I2 0.0719(7) 0.0333(4) 0.0880(8) 0.0031(5) -0.0274(6) -0.0107(4) I3 0.0816(7) 0.0431(5) 0.0596(6) -0.0143(4) 0.0187(5) -0.0140(5) I4 0.0676(6) 0.0331(4) 0.0929(8) 0.0139(5) 0.0363(6) 0.0115(4) I5 0.0802(8) 0.0669(7) 0.0719(7) -0.0191(6) -0.0213(6) 0.0353(6) I6 0.1733(16) 0.0483(6) 0.0703(8) 0.0100(5) -0.0220(9) -0.0455(8) N1 0.037(5) 0.042(6) 0.039(6) 0.007(4) -0.005(4) 0.006(4) N2 0.033(5) 0.028(4) 0.032(5) -0.008(4) -0.009(4) 0.006(4) N3 0.034(5) 0.024(4) 0.044(6) 0.001(4) -0.002(4) 0.003(4) N4 0.037(5) 0.028(4) 0.034(5) -0.001(4) -0.010(4) 0.000(4) N5 0.043(5) 0.021(4) 0.032(5) 0.004(4) -0.006(4) 0.005(4) N6 0.063(7) 0.027(5) 0.037(6) -0.008(4) -0.018(5) 0.009(5) N7 0.046(6) 0.030(5) 0.059(7) 0.002(5) 0.009(5) -0.005(4) N8 0.058(7) 0.026(5) 0.061(7) 0.005(5) 0.024(6) 0.008(5) N9 0.083(9) 0.042(6) 0.036(6) 0.001(5) -0.011(6) 0.004(6) N10 0.028(5) 0.032(5) 0.037(5) -0.002(4) -0.004(4) -0.002(4) N11 0.032(5) 0.038(5) 0.046(6) -0.007(4) 0.000(4) -0.004(4) N12 0.040(5) 0.036(5) 0.029(5) -0.006(4) -0.005(4) -0.002(4) Zn1 0.0348(7) 0.0340(7) 0.0468(8) -0.0096(6) -0.0113(6) 0.0057(5) Zn2 0.0590(10) 0.0233(6) 0.0639(10) -0.0017(6) 0.0233(8) -0.0029(6) Zn3 0.0937(14) 0.0275(7) 0.0431(9) -0.0026(6) -0.0289(9) 0.0049(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.32(2) . ? C1 N1 1.34(2) . ? C2 C3 1.403(17) . ? C3 C4 1.356(19) . ? C3 C35 1.479(16) 8_566 ? C4 C5 1.395(19) . ? C5 N1 1.288(16) . ? C6 N2 1.333(16) . ? C6 C7 1.393(17) . ? C7 C8 1.381(15) . ? C8 C9 1.378(16) . ? C8 C11 1.479(15) . ? C9 C10 1.383(17) . ? C10 N2 1.312(15) . ? C11 N3 1.329(14) . ? C11 N5 1.354(14) . ? C12 N4 1.336(14) . ? C12 N5 1.338(14) . ? C12 C14 1.476(14) . ? C13 N3 1.333(14) . ? C13 N4 1.335(14) . ? C13 C23 1.475(15) . ? C14 C15 1.355(16) . ? C14 C18 1.414(17) . ? C15 C16 1.388(17) . ? C16 N7 1.325(17) . ? C17 N7 1.311(18) . ? C17 C18 1.399(17) . ? C19 N8 1.340(19) . ? C19 C20 1.39(2) . ? C20 C36 1.325(19) 6_566 ? C21 C36 1.38(2) 6_566 ? C21 C22 1.40(2) . ? C22 N8 1.289(19) . ? C23 C27 1.365(16) . ? C23 C24 1.391(15) . ? C24 C25 1.389(17) . ? C25 N6 1.326(17) . ? C26 N6 1.344(15) . ? C26 C27 1.380(16) . ? C28 N9 1.34(2) . ? C28 C29 1.39(2) . ? C29 C30 1.36(2) . ? C30 C31 1.39(2) . ? C30 C33 1.520(15) . ? C31 C32 1.382(17) . ? C32 N9 1.31(2) . ? C33 N10 1.293(16) . ? C33 N12 1.347(16) . ? C34 N11 1.283(15) . ? C34 N10 1.359(15) . ? C34 C36 1.498(18) . ? C35 N11 1.327(17) . ? C35 N12 1.339(15) . ? C35 C3 1.479(16) 8_465 ? C36 C20 1.325(19) 6_565 ? C36 C21 1.38(2) 6_565 ? I1 Zn1 2.530(2) . ? I2 Zn1 2.5434(19) . ? I3 Zn2 2.546(2) . ? I4 Zn2 2.5364(19) . ? I5 Zn3 2.566(3) . ? I6 Zn3 2.514(3) . ? N1 Zn1 2.059(10) . ? N2 Zn1 2.074(9) . ? N6 Zn3 2.067(10) . ? N7 Zn2 2.079(10) . ? N8 Zn2 2.071(11) . ? N9 Zn3 2.079(12) . ? C1A C2A 1.27(6) . ? C1A C14A 1.52(6) . ? C2A C3A 1.14(5) . ? C3A C4A 1.42(5) . ? C3A C12A 1.62(6) . ? C4A C5A 1.28(5) . ? C5A C6A 1.33(6) . ? C5A C10A 1.43(6) . ? C6A C7A 1.47(6) . ? C7A C8A 1.24(6) . ? C8A C9A 1.37(6) . ? C9A C10A 1.41(6) . ? C10A C11A 1.39(6) . ? C11A C12A 1.36(6) . ? C12A C13A 1.38(6) . ? C13A C14A 1.36(6) . ? C1B C2B 1.27(6) . ? C1B C14B 1.52(6) . ? C2B C3B 1.14(6) . ? C3B C4B 1.42(5) . ? C3B C12B 1.62(6) . ? C4B C5B 1.28(5) . ? C5B C6B 1.32(6) . ? C5B C10B 1.43(6) . ? C6B C7B 1.47(6) . ? C7B C8B 1.23(6) . ? C8B C9B 1.37(6) . ? C9B C10B 1.41(6) . ? C10B C11B 1.39(6) . ? C11B C12B 1.35(6) . ? C12B C13B 1.37(6) . ? C13B C14B 1.36(6) . ? C1C C2C 1.26(6) . ? C1C C14C 1.52(6) . ? C2C C3C 1.14(5) . ? C3C C4C 1.42(5) . ? C3C C12C 1.62(6) . ? C4C C5C 1.28(5) . ? C5C C6C 1.32(6) . ? C5C C10C 1.43(6) . ? C6C C7C 1.47(6) . ? C7C C8C 1.23(6) . ? C8C C9C 1.37(6) . ? C9C C10C 1.41(6) . ? C10C C11C 1.40(6) . ? C11C C12C 1.36(6) . ? C12C C13C 1.38(6) . ? C13C C14C 1.35(6) . ? C13S C18S 1.43(5) . ? C13S C14S 1.51(5) . ? C14S C15S 1.57(4) . ? C15S C16S 1.49(4) . ? C16S C17S 1.42(4) . ? C17S C18S 1.60(5) . ? C1S C6S 1.42(4) . ? C1S C2S 1.51(4) . ? C2S C3S 1.57(4) . ? C3S C4S 1.49(3) . ? C4S C5S 1.43(4) . ? C5S C6S 1.60(4) . ? C7S C12S 1.42(5) . ? C7S C8S 1.51(5) . ? C8S C9S 1.56(4) . ? C9S C10S 1.49(4) . ? C10S C11S 1.43(4) . ? C11S C12S 1.60(5) . ? C7T C12T 1.43(5) . ? C7T C8T 1.51(5) . ? C8T C9T 1.57(4) . ? C9T C10T 1.50(4) . ? C10T C11T 1.43(4) . ? C11T C12T 1.59(5) . ? C1D C2D 1.27(6) . ? C1D C14D 1.52(6) . ? C2D C3D 1.14(5) . ? C2D C2D 1.89(11) 2 ? C3D C4D 1.42(5) . ? C3D C12D 1.62(6) . ? C3D C11D 1.85(8) 2 ? C4D C5D 1.27(5) . ? C5D C6D 1.32(5) . ? C5D C10D 1.43(6) . ? C5D C6D 1.87(7) 2 ? C6D C7D 1.48(6) . ? C6D C5D 1.87(7) 2 ? C7D C8D 1.23(6) . ? C8D C9D 1.37(6) . ? C9D C10D 1.41(6) . ? C10D C11D 1.39(6) . ? C11D C12D 1.35(6) . ? C11D C3D 1.85(8) 2 ? C12D C13D 1.37(6) . ? C13D C14D 1.36(6) . ? 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 C2 C1 N1 124.1(13) . . ? C1 C2 C3 120.0(16) . . ? C4 C3 C2 115.7(13) . . ? C4 C3 C35 123.0(11) . 8_566 ? C2 C3 C35 121.2(13) . 8_566 ? C3 C4 C5 120.0(12) . . ? N1 C5 C4 123.2(13) . . ? N2 C6 C7 122.8(11) . . ? C8 C7 C6 117.9(11) . . ? C9 C8 C7 118.6(10) . . ? C9 C8 C11 119.8(10) . . ? C7 C8 C11 121.6(10) . . ? C8 C9 C10 119.6(11) . . ? N2 C10 C9 122.2(11) . . ? N3 C11 N5 125.3(10) . . ? N3 C11 C8 116.8(10) . . ? N5 C11 C8 117.8(10) . . ? N4 C12 N5 126.0(9) . . ? N4 C12 C14 116.0(10) . . ? N5 C12 C14 118.0(10) . . ? N3 C13 N4 124.8(10) . . ? N3 C13 C23 117.8(10) . . ? N4 C13 C23 117.3(10) . . ? C15 C14 C18 117.1(10) . . ? C15 C14 C12 124.4(11) . . ? C18 C14 C12 118.4(10) . . ? C14 C15 C16 120.3(12) . . ? N7 C16 C15 122.8(12) . . ? N7 C17 C18 123.1(13) . . ? C17 C18 C14 118.4(12) . . ? N8 C19 C20 121.0(13) . . ? C36 C20 C19 120.7(13) 6_566 . ? C36 C21 C22 116.2(15) 6_566 . ? N8 C22 C21 125.1(16) . . ? C27 C23 C24 118.9(10) . . ? C27 C23 C13 123.5(10) . . ? C24 C23 C13 117.6(10) . . ? C25 C24 C23 117.0(11) . . ? N6 C25 C24 125.0(12) . . ? N6 C26 C27 122.4(11) . . ? C23 C27 C26 120.0(11) . . ? N9 C28 C29 123.4(15) . . ? C30 C29 C28 117.1(17) . . ? C29 C30 C31 120.0(12) . . ? C29 C30 C33 119.9(13) . . ? C31 C30 C33 120.1(11) . . ? C32 C31 C30 118.7(14) . . ? N9 C32 C31 122.7(16) . . ? N10 C33 N12 126.7(10) . . ? N10 C33 C30 117.7(10) . . ? N12 C33 C30 115.6(11) . . ? N11 C34 N10 124.4(11) . . ? N11 C34 C36 119.5(11) . . ? N10 C34 C36 116.2(10) . . ? N11 C35 N12 125.0(10) . . ? N11 C35 C3 118.9(10) . 8_465 ? N12 C35 C3 115.9(11) . 8_465 ? C20 C36 C21 119.4(14) 6_565 6_565 ? C20 C36 C34 121.3(12) 6_565 . ? C21 C36 C34 119.3(12) 6_565 . ? C5 N1 C1 116.6(12) . . ? C5 N1 Zn1 124.3(10) . . ? C1 N1 Zn1 119.0(8) . . ? C10 N2 C6 118.9(10) . . ? C10 N2 Zn1 122.3(8) . . ? C6 N2 Zn1 118.7(8) . . ? C11 N3 C13 115.4(10) . . ? C13 N4 C12 114.7(9) . . ? C12 N5 C11 113.4(9) . . ? C25 N6 C26 116.7(10) . . ? C25 N6 Zn3 118.0(9) . . ? C26 N6 Zn3 124.6(8) . . ? C17 N7 C16 118.2(11) . . ? C17 N7 Zn2 117.9(9) . . ? C16 N7 Zn2 123.8(9) . . ? C22 N8 C19 117.5(14) . . ? C22 N8 Zn2 120.4(11) . . ? C19 N8 Zn2 121.9(10) . . ? C32 N9 C28 118.2(13) . . ? C32 N9 Zn3 123.4(12) . . ? C28 N9 Zn3 118.1(11) . . ? C33 N10 C34 114.5(10) . . ? C34 N11 C35 116.5(10) . . ? C35 N12 C33 112.6(10) . . ? N1 Zn1 N2 102.7(4) . . ? N1 Zn1 I1 108.0(3) . . ? N2 Zn1 I1 106.9(3) . . ? N1 Zn1 I2 105.8(3) . . ? N2 Zn1 I2 106.1(3) . . ? I1 Zn1 I2 125.17(7) . . ? N8 Zn2 N7 100.5(4) . . ? N8 Zn2 I4 106.2(3) . . ? N7 Zn2 I4 110.6(3) . . ? N8 Zn2 I3 109.3(4) . . ? N7 Zn2 I3 106.8(3) . . ? I4 Zn2 I3 121.49(7) . . ? N6 Zn3 N9 98.2(4) . . ? N6 Zn3 I6 108.2(4) . . ? N9 Zn3 I6 105.6(4) . . ? N6 Zn3 I5 103.8(4) . . ? N9 Zn3 I5 107.4(4) . . ? I6 Zn3 I5 129.42(8) . . ? C2A C1A C14A 101(4) . . ? C3A C2A C1A 159(5) . . ? C2A C3A C4A 162(5) . . ? C2A C3A C12A 101(4) . . ? C4A C3A C12A 95(3) . . ? C5A C4A C3A 151(4) . . ? C4A C5A C6A 129(5) . . ? C4A C5A C10A 106(4) . . ? C6A C5A C10A 124(5) . . ? C5A C6A C7A 115(5) . . ? C8A C7A C6A 123(5) . . ? C7A C8A C9A 120(5) . . ? C8A C9A C10A 123(5) . . ? C11A C10A C9A 129(5) . . ? C11A C10A C5A 117(4) . . ? C9A C10A C5A 113(4) . . ? C12A C11A C10A 128(5) . . ? C11A C12A C13A 125(5) . . ? C11A C12A C3A 119(4) . . ? C13A C12A C3A 113(4) . . ? C14A C13A C12A 125(5) . . ? C13A C14A C1A 118(5) . . ? C2B C1B C14B 101(5) . . ? C3B C2B C1B 159(5) . . ? C2B C3B C4B 164(5) . . ? C2B C3B C12B 101(4) . . ? C4B C3B C12B 94(4) . . ? C5B C4B C3B 154(5) . . ? C4B C5B C6B 129(5) . . ? C4B C5B C10B 106(4) . . ? C6B C5B C10B 124(5) . . ? C5B C6B C7B 115(5) . . ? C8B C7B C6B 122(5) . . ? C7B C8B C9B 121(6) . . ? C8B C9B C10B 122(5) . . ? C11B C10B C9B 130(5) . . ? C11B C10B C5B 117(5) . . ? C9B C10B C5B 113(5) . . ? C12B C11B C10B 128(5) . . ? C11B C12B C13B 126(5) . . ? C11B C12B C3B 120(5) . . ? C13B C12B C3B 114(5) . . ? C14B C13B C12B 125(5) . . ? C13B C14B C1B 117(5) . . ? C2C C1C C14C 101(4) . . ? C3C C2C C1C 159(5) . . ? C2C C3C C4C 163(5) . . ? C2C C3C C12C 102(4) . . ? C4C C3C C12C 95(4) . . ? C5C C4C C3C 152(4) . . ? C4C C5C C6C 129(5) . . ? C4C C5C C10C 107(4) . . ? C6C C5C C10C 125(5) . . ? C5C C6C C7C 115(5) . . ? C8C C7C C6C 123(5) . . ? C7C C8C C9C 121(5) . . ? C8C C9C C10C 123(5) . . ? C11C C10C C9C 128(5) . . ? C11C C10C C5C 117(4) . . ? C9C C10C C5C 113(4) . . ? C12C C11C C10C 128(5) . . ? C11C C12C C13C 124(5) . . ? C11C C12C C3C 119(5) . . ? C13C C12C C3C 114(4) . . ? C14C C13C C12C 125(5) . . ? C13C C14C C1C 118(5) . . ? C18S C13S C14S 114(4) . . ? C13S C14S C15S 106(3) . . ? C16S C15S C14S 118(4) . . ? C17S C16S C15S 110(3) . . ? C16S C17S C18S 112(3) . . ? C13S C18S C17S 114(4) . . ? C6S C1S C2S 112(4) . . ? C1S C2S C3S 107(3) . . ? C4S C3S C2S 119(3) . . ? C5S C4S C3S 108(3) . . ? C4S C5S C6S 113(3) . . ? C1S C6S C5S 115(3) . . ? C12S C7S C8S 116(4) . . ? C7S C8S C9S 106(3) . . ? C10S C9S C8S 119(3) . . ? C11S C10S C9S 110(3) . . ? C10S C11S C12S 111(4) . . ? C7S C12S C11S 115(4) . . ? C12T C7T C8T 113(4) . . ? C7T C8T C9T 105(3) . . ? C10T C9T C8T 116(3) . . ? C11T C10T C9T 110(3) . . ? C10T C11T C12T 114(3) . . ? C7T C12T C11T 115(4) . . ? C2D C1D C14D 102(4) . . ? C3D C2D C1D 157(5) . . ? C3D C2D C2D 60(3) . 2 ? C1D C2D C2D 98(3) . 2 ? C2D C3D C4D 164(4) . . ? C2D C3D C12D 102(4) . . ? C4D C3D C12D 93(3) . . ? C2D C3D C11D 72(4) . 2 ? C4D C3D C11D 92(3) . 2 ? C12D C3D C11D 172(4) . 2 ? C5D C4D C3D 156(4) . . ? C4D C5D C6D 131(5) . . ? C4D C5D C10D 104(4) . . ? C6D C5D C10D 125(5) . . ? C4D C5D C6D 95(4) . 2 ? C6D C5D C6D 39(4) . 2 ? C10D C5D C6D 156(5) . 2 ? C5D C6D C7D 115(5) . . ? C5D C6D C5D 56(4) . 2 ? C7D C6D C5D 170(5) . 2 ? C8D C7D C6D 122(5) . . ? C7D C8D C9D 119(5) . . ? C8D C9D C10D 122(5) . . ? C11D C10D C9D 129(5) . . ? C11D C10D C5D 117(4) . . ? C9D C10D C5D 112(4) . . ? C12D C11D C10D 129(5) . . ? C12D C11D C3D 30(3) . 2 ? C10D C11D C3D 100(4) . 2 ? C11D C12D C13D 127(5) . . ? C11D C12D C3D 119(4) . . ? C13D C12D C3D 114(4) . . ? C14D C13D C12D 125(5) . . ? C13D C14D C1D 118(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 6(4) . . . . ? C1 C2 C3 C4 -2(3) . . . . ? C1 C2 C3 C35 175(2) . . . 8_566 ? C2 C3 C4 C5 -2(2) . . . . ? C35 C3 C4 C5 -178.5(13) 8_566 . . . ? C3 C4 C5 N1 1(2) . . . . ? N2 C6 C7 C8 1(2) . . . . ? C6 C7 C8 C9 0(2) . . . . ? C6 C7 C8 C11 179.2(12) . . . . ? C7 C8 C9 C10 0(2) . . . . ? C11 C8 C9 C10 -179.8(13) . . . . ? C8 C9 C10 N2 1(2) . . . . ? C9 C8 C11 N3 -2.2(18) . . . . ? C7 C8 C11 N3 178.2(12) . . . . ? C9 C8 C11 N5 177.2(12) . . . . ? C7 C8 C11 N5 -2.4(18) . . . . ? N4 C12 C14 C15 171.0(13) . . . . ? N5 C12 C14 C15 -9(2) . . . . ? N4 C12 C14 C18 -5.5(19) . . . . ? N5 C12 C14 C18 174.9(13) . . . . ? C18 C14 C15 C16 3(2) . . . . ? C12 C14 C15 C16 -173.7(13) . . . . ? C14 C15 C16 N7 -3(2) . . . . ? N7 C17 C18 C14 1(3) . . . . ? C15 C14 C18 C17 -2(2) . . . . ? C12 C14 C18 C17 174.8(15) . . . . ? N8 C19 C20 C36 1(3) . . . 6_566 ? C36 C21 C22 N8 -1(3) 6_566 . . . ? N3 C13 C23 C27 -2.6(19) . . . . ? N4 C13 C23 C27 -179.6(13) . . . . ? N3 C13 C23 C24 178.2(13) . . . . ? N4 C13 C23 C24 1.2(18) . . . . ? C27 C23 C24 C25 0(2) . . . . ? C13 C23 C24 C25 179.4(14) . . . . ? C23 C24 C25 N6 -1(3) . . . . ? C24 C23 C27 C26 1(2) . . . . ? C13 C23 C27 C26 -178.5(12) . . . . ? N6 C26 C27 C23 -1(2) . . . . ? N9 C28 C29 C30 -1(3) . . . . ? C28 C29 C30 C31 0(2) . . . . ? C28 C29 C30 C33 -178.8(14) . . . . ? C29 C30 C31 C32 0.7(19) . . . . ? C33 C30 C31 C32 179.6(11) . . . . ? C30 C31 C32 N9 -1.0(19) . . . . ? C29 C30 C33 N10 -12.4(17) . . . . ? C31 C30 C33 N10 168.6(11) . . . . ? C29 C30 C33 N12 166.6(13) . . . . ? C31 C30 C33 N12 -12.4(15) . . . . ? N11 C34 C36 C20 -162.2(14) . . . 6_565 ? N10 C34 C36 C20 17.9(18) . . . 6_565 ? N11 C34 C36 C21 16.8(19) . . . 6_565 ? N10 C34 C36 C21 -163.0(13) . . . 6_565 ? C4 C5 N1 C1 3(3) . . . . ? C4 C5 N1 Zn1 179.4(12) . . . . ? C2 C1 N1 C5 -7(4) . . . . ? C2 C1 N1 Zn1 177(2) . . . . ? C9 C10 N2 C6 0(2) . . . . ? C9 C10 N2 Zn1 -177.3(11) . . . . ? C7 C6 N2 C10 0(2) . . . . ? C7 C6 N2 Zn1 176.7(11) . . . . ? N5 C11 N3 C13 4.6(18) . . . . ? C8 C11 N3 C13 -176.0(11) . . . . ? N4 C13 N3 C11 -1.7(18) . . . . ? C23 C13 N3 C11 -178.5(11) . . . . ? N3 C13 N4 C12 -3.6(19) . . . . ? C23 C13 N4 C12 173.2(11) . . . . ? N5 C12 N4 C13 6.9(19) . . . . ? C14 C12 N4 C13 -172.7(11) . . . . ? N4 C12 N5 C11 -4.4(18) . . . . ? C14 C12 N5 C11 175.2(11) . . . . ? N3 C11 N5 C12 -1.8(18) . . . . ? C8 C11 N5 C12 178.8(11) . . . . ? C24 C25 N6 C26 1(3) . . . . ? C24 C25 N6 Zn3 -170.5(15) . . . . ? C27 C26 N6 C25 0(2) . . . . ? C27 C26 N6 Zn3 170.7(11) . . . . ? C18 C17 N7 C16 -2(2) . . . . ? C18 C17 N7 Zn2 -179.3(14) . . . . ? C15 C16 N7 C17 3(2) . . . . ? C15 C16 N7 Zn2 -179.9(11) . . . . ? C21 C22 N8 C19 1(3) . . . . ? C21 C22 N8 Zn2 176.7(15) . . . . ? C20 C19 N8 C22 -2(2) . . . . ? C20 C19 N8 Zn2 -176.9(13) . . . . ? C31 C32 N9 C28 0(2) . . . . ? C31 C32 N9 Zn3 -173.1(10) . . . . ? C29 C28 N9 C32 1(3) . . . . ? C29 C28 N9 Zn3 174.4(14) . . . . ? N12 C33 N10 C34 4.2(16) . . . . ? C30 C33 N10 C34 -176.9(10) . . . . ? N11 C34 N10 C33 1.0(17) . . . . ? C36 C34 N10 C33 -179.2(10) . . . . ? N10 C34 N11 C35 -4.0(18) . . . . ? C36 C34 N11 C35 176.1(11) . . . . ? N12 C35 N11 C34 2.5(19) . . . . ? C3 C35 N11 C34 177.2(11) 8_465 . . . ? N11 C35 N12 C33 1.9(18) . . . . ? C3 C35 N12 C33 -173.0(10) 8_465 . . . ? N10 C33 N12 C35 -5.5(16) . . . . ? C30 C33 N12 C35 175.6(10) . . . . ? C5 N1 Zn1 N2 -107.0(12) . . . . ? C1 N1 Zn1 N2 69.0(16) . . . . ? C5 N1 Zn1 I1 5.7(12) . . . . ? C1 N1 Zn1 I1 -178.2(15) . . . . ? C5 N1 Zn1 I2 141.9(11) . . . . ? C1 N1 Zn1 I2 -42.1(16) . . . . ? C10 N2 Zn1 N1 -128.4(11) . . . . ? C6 N2 Zn1 N1 54.7(11) . . . . ? C10 N2 Zn1 I1 118.0(10) . . . . ? C6 N2 Zn1 I1 -58.8(10) . . . . ? C10 N2 Zn1 I2 -17.6(11) . . . . ? C6 N2 Zn1 I2 165.5(10) . . . . ? C22 N8 Zn2 N7 66.0(14) . . . . ? C19 N8 Zn2 N7 -118.7(12) . . . . ? C22 N8 Zn2 I4 -178.8(12) . . . . ? C19 N8 Zn2 I4 -3.6(13) . . . . ? C22 N8 Zn2 I3 -46.1(13) . . . . ? C19 N8 Zn2 I3 129.2(12) . . . . ? C17 N7 Zn2 N8 -92.7(12) . . . . ? C16 N7 Zn2 N8 89.9(12) . . . . ? C17 N7 Zn2 I4 155.4(11) . . . . ? C16 N7 Zn2 I4 -22.0(12) . . . . ? C17 N7 Zn2 I3 21.3(12) . . . . ? C16 N7 Zn2 I3 -156.1(11) . . . . ? C25 N6 Zn3 N9 -37.4(14) . . . . ? C26 N6 Zn3 N9 152.1(12) . . . . ? C25 N6 Zn3 I6 -146.9(12) . . . . ? C26 N6 Zn3 I6 42.6(12) . . . . ? C25 N6 Zn3 I5 72.8(13) . . . . ? C26 N6 Zn3 I5 -97.6(12) . . . . ? C32 N9 Zn3 N6 98.5(11) . . . . ? C28 N9 Zn3 N6 -75.1(13) . . . . ? C32 N9 Zn3 I6 -150.0(10) . . . . ? C28 N9 Zn3 I6 36.4(12) . . . . ? C32 N9 Zn3 I5 -8.8(11) . . . . ? C28 N9 Zn3 I5 177.6(11) . . . . ? C14A C1A C2A C3A -1(4) . . . . ? C1A C2A C3A C4A -163(11) . . . . ? C1A C2A C3A C12A -6(3) . . . . ? C2A C3A C4A C5A -174(8) . . . . ? C12A C3A C4A C5A 29(13) . . . . ? C3A C4A C5A C6A 166(9) . . . . ? C3A C4A C5A C10A -25(15) . . . . ? C4A C5A C6A C7A 180(7) . . . . ? C10A C5A C6A C7A 12(10) . . . . ? C5A C6A C7A C8A -14(11) . . . . ? C6A C7A C8A C9A 14(11) . . . . ? C7A C8A C9A C10A -12(11) . . . . ? C8A C9A C10A C11A -174(7) . . . . ? C8A C9A C10A C5A 9(10) . . . . ? C4A C5A C10A C11A 3(9) . . . . ? C6A C5A C10A C11A 173(7) . . . . ? C4A C5A C10A C9A 180(6) . . . . ? C6A C5A C10A C9A -10(10) . . . . ? C9A C10A C11A C12A -177(7) . . . . ? C5A C10A C11A C12A -1(11) . . . . ? C10A C11A C12A C13A 167(7) . . . . ? C10A C11A C12A C3A 7(10) . . . . ? C2A C3A C12A C11A 174(5) . . . . ? C4A C3A C12A C11A -13(6) . . . . ? C2A C3A C12A C13A 12(5) . . . . ? C4A C3A C12A C13A -175(5) . . . . ? C11A C12A C13A C14A -175(7) . . . . ? C3A C12A C13A C14A -15(10) . . . . ? C12A C13A C14A C1A 7(11) . . . . ? C2A C1A C14A C13A 1(7) . . . . ? C14B C1B C2B C3B -10(5) . . . . ? C1B C2B C3B C4B 163(22) . . . . ? C1B C2B C3B C12B -4(5) . . . . ? C2B C3B C4B C5B -177(14) . . . . ? C12B C3B C4B C5B -9(27) . . . . ? C3B C4B C5B C6B -163(20) . . . . ? C3B C4B C5B C10B 10(30) . . . . ? C4B C5B C6B C7B -174(13) . . . . ? C10B C5B C6B C7B 14(17) . . . . ? C5B C6B C7B C8B -15(17) . . . . ? C6B C7B C8B C9B 14(19) . . . . ? C7B C8B C9B C10B -11(19) . . . . ? C8B C9B C10B C11B -170(13) . . . . ? C8B C9B C10B C5B 9(17) . . . . ? C4B C5B C10B C11B -7(15) . . . . ? C6B C5B C10B C11B 167(12) . . . . ? C4B C5B C10B C9B 174(11) . . . . ? C6B C5B C10B C9B -12(17) . . . . ? C9B C10B C11B C12B -171(13) . . . . ? C5B C10B C11B C12B 10(19) . . . . ? C10B C11B C12B C13B 165(13) . . . . ? C10B C11B C12B C3B -10(18) . . . . ? C2B C3B C12B C11B -177(9) . . . . ? C4B C3B C12B C11B 6(12) . . . . ? C2B C3B C12B C13B 7(10) . . . . ? C4B C3B C12B C13B -170(10) . . . . ? C11B C12B C13B C14B -170(12) . . . . ? C3B C12B C13B C14B 5(15) . . . . ? C12B C13B C14B C1B -21(16) . . . . ? C2B C1B C14B C13B 21(10) . . . . ? C14C C1C C2C C3C 0(4) . . . . ? C1C C2C C3C C4C 168(13) . . . . ? C1C C2C C3C C12C -9(3) . . . . ? C2C C3C C4C C5C -173(9) . . . . ? C12C C3C C4C C5C 5(16) . . . . ? C3C C4C C5C C6C -168(11) . . . . ? C3C C4C C5C C10C 9(18) . . . . ? C4C C5C C6C C7C 173(8) . . . . ? C10C C5C C6C C7C -4(12) . . . . ? C5C C6C C7C C8C 8(12) . . . . ? C6C C7C C8C C9C -6(13) . . . . ? C7C C8C C9C C10C 1(13) . . . . ? C8C C9C C10C C11C -161(8) . . . . ? C8C C9C C10C C5C 2(11) . . . . ? C4C C5C C10C C11C -12(9) . . . . ? C6C C5C C10C C11C 165(8) . . . . ? C4C C5C C10C C9C -178(7) . . . . ? C6C C5C C10C C9C 0(11) . . . . ? C9C C10C C11C C12C 167(8) . . . . ? C5C C10C C11C C12C 4(11) . . . . ? C10C C11C C12C C13C 169(7) . . . . ? C10C C11C C12C C3C 12(11) . . . . ? C2C C3C C12C C11C 165(5) . . . . ? C4C C3C C12C C11C -14(7) . . . . ? C2C C3C C12C C13C 6(6) . . . . ? C4C C3C C12C C13C -173(6) . . . . ? C11C C12C C13C C14C -156(8) . . . . ? C3C C12C C13C C14C 2(10) . . . . ? C12C C13C C14C C1C -12(11) . . . . ? C2C C1C C14C C13C 11(7) . . . . ? C18S C13S C14S C15S -10(11) . . . . ? C13S C14S C15S C16S -49(9) . . . . ? C14S C15S C16S C17S 58(8) . . . . ? C15S C16S C17S C18S -8(12) . . . . ? C14S C13S C18S C17S 56(8) . . . . ? C16S C17S C18S C13S -47(10) . . . . ? C6S C1S C2S C3S -50(5) . . . . ? C1S C2S C3S C4S 53(4) . . . . ? C2S C3S C4S C5S -54(4) . . . . ? C3S C4S C5S C6S 50(4) . . . . ? C2S C1S C6S C5S 53(5) . . . . ? C4S C5S C6S C1S -54(5) . . . . ? C12S C7S C8S C9S 56(7) . . . . ? C7S C8S C9S C10S -31(9) . . . . ? C8S C9S C10S C11S -25(10) . . . . ? C9S C10S C11S C12S 57(6) . . . . ? C8S C7S C12S C11S -26(11) . . . . ? C10S C11S C12S C7S -34(10) . . . . ? C12T C7T C8T C9T -55(6) . . . . ? C7T C8T C9T C10T 58(5) . . . . ? C8T C9T C10T C11T -56(5) . . . . ? C9T C10T C11T C12T 47(6) . . . . ? C8T C7T C12T C11T 53(6) . . . . ? C10T C11T C12T C7T -48(7) . . . . ? C14D C1D C2D C3D -2(4) . . . . ? C14D C1D C2D C2D -2(4) . . . 2 ? C1D C2D C3D C4D 163(10) . . . . ? C2D C2D C3D C4D 163(12) 2 . . . ? C1D C2D C3D C12D 0(4) . . . . ? C2D C2D C3D C12D 0(5) 2 . . . ? C1D C2D C3D C11D 175(4) . . . 2 ? C2D C2D C3D C11D 175(6) 2 . . 2 ? C2D C3D C4D C5D -179(100) . . . . ? C12D C3D C4D C5D -16(10) . . . . ? C11D C3D C4D C5D 170(9) 2 . . . ? C3D C4D C5D C6D -159(8) . . . . ? C3D C4D C5D C10D 16(13) . . . . ? C3D C4D C5D C6D -177(8) . . . 2 ? C4D C5D C6D C7D 176(7) . . . . ? C10D C5D C6D C7D 2(11) . . . . ? C6D C5D C6D C7D -154(13) 2 . . . ? C4D C5D C6D C5D -10(4) . . . 2 ? C10D C5D C6D C5D 176(11) . . . 2 ? C6D C5D C6D C5D 21(9) 2 . . 2 ? C5D C6D C7D C8D 8(11) . . . . ? C5D C6D C7D C8D -21(37) 2 . . . ? C6D C7D C8D C9D -20(11) . . . . ? C7D C8D C9D C10D 25(11) . . . . ? C8D C9D C10D C11D 180(7) . . . . ? C8D C9D C10D C5D -15(9) . . . . ? C4D C5D C10D C11D -6(8) . . . . ? C6D C5D C10D C11D 169(7) . . . . ? C6D C5D C10D C11D -150(11) 2 . . . ? C4D C5D C10D C9D -173(5) . . . . ? C6D C5D C10D C9D 2(10) . . . . ? C6D C5D C10D C9D 43(15) 2 . . . ? C9D C10D C11D C12D 171(8) . . . . ? C5D C10D C11D C12D 7(12) . . . . ? C9D C10D C11D C3D 171(6) . . . 2 ? C5D C10D C11D C3D 6(7) . . . 2 ? C10D C11D C12D C13D 171(7) . . . . ? C3D C11D C12D C13D 172(16) 2 . . . ? C10D C11D C12D C3D -7(12) . . . . ? C3D C11D C12D C3D -6(6) 2 . . . ? C2D C3D C12D C11D -178(6) . . . . ? C4D C3D C12D C11D 6(6) . . . . ? C11D C3D C12D C11D 139(28) 2 . . . ? C2D C3D C12D C13D 3(6) . . . . ? C4D C3D C12D C13D -172(6) . . . . ? C11D C3D C12D C13D -40(34) 2 . . . ? C11D C12D C13D C14D 176(9) . . . . ? C3D C12D C13D C14D -5(12) . . . . ? C12D C13D C14D C1D 4(13) . . . . ? C2D C1D C14D C13D 0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 28.73 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 8.367 _refine_diff_density_min -2.857 _refine_diff_density_rms 0.275 #==END data_perylene_4c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C71 H36 I6 N13.50 O3 Zn3' _chemical_formula_weight 2083.64 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 C2/c _symmetry_space_group_name_H-M Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.1126(11) _cell_length_b 15.1010(5) _cell_length_c 30.2397(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.1170(10) _cell_angle_gamma 90.00 _cell_volume 15285.2(9) _cell_formula_units_Z 8 _cell_measurement_temperature 78(2) _cell_measurement_reflns_used 9124 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description block _exptl_crystal_colour 'deep red' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.811 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7908 _exptl_absorpt_coefficient_mu 3.410 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.3732 _exptl_absorpt_correction_T_max 0.6850 _exptl_absorpt_process_details SADABS _exptl_special_details ; Absoption correction was analytical performed by using face indexing method in the XPREP programs. ; _diffrn_ambient_temperature 78(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_% none _diffrn_reflns_number 150222 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 30.00 _reflns_number_total 22249 _reflns_number_gt 12982 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XSHELL' _computing_publication_material 'Bruker SHELXTL' _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. The thermal temperature factors of the solvent molecules were isotropically refined because of severe disoder. Several restraints and constraints were applied to severely disordered guest molecules on a basis of chemical symmetry of the molecules. The occupancy factors of the disordered molecules converged as follows: nitrobenzene (C11N to O12N and C11O to O12O), 50% and 50%; cyclohexane (C11S to C16S and C11T to C16T), 44% and 56%. Large residual electron density peaks sit around iodide atoms. ; _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^)+(0.1578P)^2^+354.4787P] 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 22249 _refine_ls_number_parameters 814 _refine_ls_number_restraints 371 _refine_ls_R_factor_all 0.1613 _refine_ls_R_factor_gt 0.1075 _refine_ls_wR_factor_ref 0.3423 _refine_ls_wR_factor_gt 0.2964 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.001 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 C1 C 0.4723(3) 0.5326(5) 0.9461(3) 0.042(2) Uani 1 1 d . . . H1 H 0.4900 0.5192 0.9263 0.051 Uiso 1 1 calc R . . C2 C 0.4785(3) 0.6089(5) 0.9713(3) 0.046(2) Uani 1 1 d . . . H2 H 0.4997 0.6483 0.9689 0.055 Uiso 1 1 calc R . . C3 C 0.4522(3) 0.6264(5) 1.0008(3) 0.0407(19) Uani 1 1 d . . . C4 C 0.4230(3) 0.5666(7) 1.0050(4) 0.053(2) Uani 1 1 d . . . H4 H 0.4061 0.5758 1.0261 0.064 Uiso 1 1 calc R . . C5 C 0.4188(3) 0.4922(6) 0.9776(4) 0.059(3) Uani 1 1 d . . . H5 H 0.3982 0.4512 0.9800 0.071 Uiso 1 1 calc R . . C6 C 0.4559(3) 0.7098(6) 1.0284(3) 0.046(2) Uani 1 1 d . . . C7 C 0.4871(3) 0.8380(6) 1.0504(3) 0.048(2) Uani 1 1 d . . . C8 C 0.4353(3) 0.7925(7) 1.0812(3) 0.051(2) Uani 1 1 d . . . C9 C 0.5184(3) 0.9042(6) 1.0472(4) 0.053(3) Uani 1 1 d . . . C10 C 0.5298(4) 0.9627(11) 1.0836(6) 0.092(5) Uani 1 1 d . . . H10 H 0.5165 0.9637 1.1084 0.110 Uiso 1 1 calc R . . C11 C 0.4086(4) 0.8078(7) 1.1131(4) 0.058(3) Uani 1 1 d . . . C12 C 0.3713(4) 0.7647(7) 1.1064(5) 0.064(3) Uani 1 1 d . . . H12 H 0.3638 0.7241 1.0823 0.077 Uiso 1 1 calc R . . C13 C 0.3454(5) 0.7831(8) 1.1361(5) 0.078(4) Uani 1 1 d . . . H13 H 0.3198 0.7561 1.1313 0.094 Uiso 1 1 calc R . . C14 C 0.4174(5) 0.8634(11) 1.1485(5) 0.082(4) Uani 1 1 d . . . H14 H 0.4422 0.8941 1.1538 0.098 Uiso 1 1 calc R . . C15 C 0.3513(4) 0.4167(6) 0.8314(4) 0.060(3) Uani 1 1 d . . . H15 H 0.3450 0.3574 0.8379 0.073 Uiso 1 1 calc R . . C16 C 0.3264(3) 0.4598(6) 0.7974(4) 0.054(3) Uani 1 1 d . . . H16 H 0.3038 0.4306 0.7803 0.065 Uiso 1 1 calc R . . C17 C 0.3349(3) 0.5487(5) 0.7882(3) 0.042(2) Uani 1 1 d . . . C18 C 0.3675(4) 0.5868(6) 0.8151(4) 0.068(4) Uani 1 1 d . . . H18 H 0.3740 0.6469 0.8108 0.082 Uiso 1 1 calc R . . C19 C 0.3907(4) 0.5375(7) 0.8485(4) 0.072(4) Uani 1 1 d . . . H19 H 0.4127 0.5659 0.8672 0.086 Uiso 1 1 calc R . . C20 C 0.3100(3) 0.5990(5) 0.7519(3) 0.043(2) Uani 1 1 d . . . C21 C 0.2577(3) 0.6062(5) 0.6935(3) 0.045(2) Uani 1 1 d . . . C22 C 0.2937(3) 0.7292(5) 0.7160(3) 0.0415(19) Uani 1 1 d . . . C23 C 0.2261(3) 0.5586(6) 0.6621(4) 0.057(3) Uani 1 1 d . . . C24 C 0.2193(3) 0.4701(6) 0.6680(4) 0.067(4) Uani 1 1 d . . . H24 H 0.2341 0.4388 0.6930 0.081 Uiso 1 1 calc R . . C25 C 0.1905(3) 0.4277(7) 0.6369(5) 0.076(4) Uani 1 1 d . . . H25 H 0.1861 0.3664 0.6410 0.091 Uiso 1 1 calc R . . C26 C 0.1751(4) 0.5554(7) 0.5960(4) 0.072(4) Uani 1 1 d . . . H26 H 0.1598 0.5852 0.5708 0.086 Uiso 1 1 calc R . . C27 C 0.2030(3) 0.6022(6) 0.6253(4) 0.067(4) Uani 1 1 d . . . H27 H 0.2067 0.6637 0.6208 0.080 Uiso 1 1 calc R . . C28 C 0.3004(3) 0.8257(5) 0.7138(3) 0.045(2) Uani 1 1 d . . . C29 C 0.2743(4) 0.8802(7) 0.6852(5) 0.070(4) Uani 1 1 d . . . H29 H 0.2520 0.8554 0.6654 0.084 Uiso 1 1 calc R . . C30 C 0.2806(4) 0.9706(7) 0.6856(5) 0.073(4) Uani 1 1 d . . . H30 H 0.2636 1.0068 0.6643 0.088 Uiso 1 1 calc R . . C31 C 0.3354(4) 0.9557(7) 0.7429(4) 0.067(3) Uani 1 1 d . . . H31 H 0.3571 0.9822 0.7629 0.080 Uiso 1 1 calc R . . C32 C 0.3318(3) 0.8655(6) 0.7439(4) 0.055(3) Uani 1 1 d . . . H32 H 0.3500 0.8309 0.7645 0.066 Uiso 1 1 calc R . . C33 C 0.0686(3) 0.5346(7) 0.5114(4) 0.063(3) Uani 1 1 d . . . H33 H 0.0812 0.5332 0.4860 0.076 Uiso 1 1 calc R . . C34 C 0.0375(3) 0.5945(6) 0.5129(4) 0.057(3) Uani 1 1 d . . . H34 H 0.0299 0.6352 0.4888 0.068 Uiso 1 1 calc R . . C35 C 0.0616(5) 0.4810(12) 0.5815(7) 0.096(5) Uani 1 1 d . . . H35 H 0.0705 0.4421 0.6061 0.115 Uiso 1 1 calc R . . C36 C 0.3910(5) 1.1234(12) 0.6775(6) 0.090(5) Uani 1 1 d . . . H36 H 0.3983 1.0852 0.7027 0.108 Uiso 1 1 calc R . . C1G C 0.3388(10) 0.4099(16) 1.1428(9) 0.195(8) Uani 1 1 d DU . . C2G C 0.3121(10) 0.4850(17) 1.1261(10) 0.231(10) Uani 1 1 d DU . . H2G H 0.2901 0.4749 1.1021 0.277 Uiso 1 1 calc R . . C3G C 0.3173(11) 0.5603(18) 1.1422(12) 0.243(12) Uani 1 1 d DU . . H3G H 0.3002 0.6074 1.1298 0.291 Uiso 1 1 calc R . . C4G C 0.3532(12) 0.5778(16) 1.1841(12) 0.208(10) Uani 1 1 d DU . . H4G H 0.3572 0.6331 1.1992 0.249 Uiso 1 1 calc R . . C5G C 0.3756(11) 0.5129(17) 1.1952(11) 0.197(8) Uani 1 1 d DU . . C6G C 0.3737(11) 0.4316(17) 1.1820(10) 0.194(7) Uani 1 1 d DU . . C7G C 0.4010(11) 0.3497(17) 1.1987(11) 0.195(7) Uani 1 1 d DU . . C8G C 0.4335(13) 0.375(3) 1.2369(13) 0.250(11) Uani 1 1 d DU . . H8G H 0.4519 0.3343 1.2537 0.300 Uiso 1 1 calc R . . C9G C 0.4327(13) 0.473(3) 1.2449(12) 0.238(11) Uani 1 1 d DU . . H9G H 0.4557 0.4911 1.2661 0.285 Uiso 1 1 calc R . . C10G C 0.4061(13) 0.553(3) 1.2291(12) 0.228(10) Uani 1 1 d DU . . H10G H 0.4088 0.6133 1.2388 0.273 Uiso 1 1 calc R . . C11G C 0.3300(11) 0.3207(15) 1.1226(10) 0.198(8) Uani 1 1 d DU . . C12G C 0.2978(11) 0.2961(18) 1.0837(11) 0.215(9) Uani 1 1 d DU . . H12G H 0.2804 0.3421 1.0707 0.258 Uiso 1 1 calc R . . C13G C 0.2918(12) 0.223(2) 1.0670(12) 0.226(10) Uani 1 1 d DU . . H13G H 0.2702 0.2109 1.0428 0.271 Uiso 1 1 calc R . . C14G C 0.3230(12) 0.1465(19) 1.0888(13) 0.234(11) Uani 1 1 d DU . . H14G H 0.3210 0.0873 1.0780 0.281 Uiso 1 1 calc R . . C15G C 0.3503(12) 0.1703(17) 1.1209(11) 0.205(8) Uani 1 1 d DU . . C16G C 0.3600(11) 0.2467(16) 1.1395(10) 0.196(7) Uani 1 1 d DU . . C17G C 0.3927(11) 0.2726(18) 1.1811(11) 0.204(8) Uani 1 1 d DU . . C18G C 0.4200(13) 0.198(2) 1.1963(14) 0.248(11) Uani 1 1 d DU . . H18G H 0.4434 0.2013 1.2191 0.297 Uiso 1 1 calc R . . C19G C 0.4052(13) 0.115(2) 1.1704(15) 0.264(13) Uani 1 1 d DU . . H19G H 0.4192 0.0640 1.1834 0.317 Uiso 1 1 calc R . . C20G C 0.3739(14) 0.091(2) 1.1288(15) 0.271(13) Uani 1 1 d DU . . H20G H 0.3708 0.0370 1.1123 0.325 Uiso 1 1 calc R . . I1 I 0.48095(3) 0.34818(6) 0.85877(3) 0.0788(3) Uani 1 1 d . . . I2 I 0.38571(3) 0.26382(4) 0.93686(3) 0.0765(3) Uani 1 1 d . . . I3 I 0.36454(6) 1.17659(9) 0.79491(5) 0.1393(7) Uani 1 1 d . . . I4 I 0.25566(5) 1.22476(7) 0.68777(6) 0.1372(7) Uani 1 1 d . . . I5 I 0.11432(4) 0.25393(5) 0.58646(5) 0.1306(7) Uani 1 1 d . . . I6 I 0.15885(4) 0.41999(10) 0.48207(5) 0.1211(6) Uani 1 1 d . . . N1 N 0.4421(2) 0.4756(5) 0.9482(3) 0.049(2) Uani 1 1 d . . . N2 N 0.4843(3) 0.7677(5) 1.0233(3) 0.049(2) Uani 1 1 d . . . N3 N 0.4639(3) 0.8527(6) 1.0799(3) 0.055(2) Uani 1 1 d . . . N4 N 0.4304(3) 0.7204(5) 1.0563(3) 0.0483(19) Uani 1 1 d . . . N5 N 0.3843(3) 0.4534(5) 0.8562(3) 0.055(2) Uani 1 1 d . . . N6 N 0.3186(2) 0.6848(4) 0.7476(3) 0.0416(17) Uani 1 1 d . . . N7 N 0.2631(2) 0.6934(5) 0.6876(3) 0.048(2) Uani 1 1 d . . . N8 N 0.2793(2) 0.5577(4) 0.7267(3) 0.0454(19) Uani 1 1 d . . . N9 N 0.1686(3) 0.4682(5) 0.6016(4) 0.069(3) Uani 1 1 d . . . N10 N 0.3105(3) 1.0090(5) 0.7156(4) 0.061(2) Uani 1 1 d . . . N11 N 0.3560(5) 1.1628(7) 0.6707(4) 0.082(4) Uani 1 1 d . . . N12 N 0.0802(3) 0.4793(6) 0.5461(4) 0.070(3) Uani 1 1 d . . . Zn1 Zn 0.13030(5) 0.39937(8) 0.55200(6) 0.0835(6) Uani 1 1 d . . . Zn2 Zn 0.42456(4) 0.37721(7) 0.90052(4) 0.0555(4) Uani 1 1 d . . . Zn3 Zn 0.32027(7) 1.14395(9) 0.71808(7) 0.0899(6) Uani 1 1 d . . . C11S C 0.294(2) 0.640(3) 0.9432(17) 0.16(2) Uiso 0.44(2) 1 d PD A 1 C12S C 0.3009(19) 0.623(4) 0.9932(17) 0.14(2) Uiso 0.44(2) 1 d PD A 1 C13S C 0.283(2) 0.536(4) 1.005(2) 0.23(3) Uiso 0.44(2) 1 d PD A 1 C14S C 0.298(2) 0.459(4) 0.9816(18) 0.19(2) Uiso 0.44(2) 1 d PD A 1 C15S C 0.2963(16) 0.470(3) 0.9317(17) 0.121(16) Uiso 0.44(2) 1 d PD A 1 C16S C 0.3067(13) 0.561(2) 0.9187(13) 0.101(13) Uiso 0.44(2) 1 d PD A 1 C11T C 0.2550(15) 0.588(3) 0.9294(16) 0.17(2) Uiso 0.56(2) 1 d PD A 2 C12T C 0.2608(12) 0.669(3) 0.9587(13) 0.130(14) Uiso 0.56(2) 1 d PD A 2 C13T C 0.2784(14) 0.653(3) 1.0077(13) 0.149(17) Uiso 0.56(2) 1 d PD A 2 C14T C 0.3154(17) 0.597(4) 1.013(2) 0.23(3) Uiso 0.56(2) 1 d PD A 2 C15T C 0.3117(18) 0.513(4) 0.9856(19) 0.19(2) Uiso 0.56(2) 1 d PD A 2 C16T C 0.2914(17) 0.529(4) 0.9373(19) 0.19(2) Uiso 0.56(2) 1 d PD A 2 C21N C 0.5000 1.179(4) 0.7500 0.194(19) Uiso 1 2 d S . 3 C22N C 0.5260(9) 1.128(2) 0.7246(11) 0.168(11) Uiso 1 1 d D B 3 C23N C 0.5215(8) 1.043(2) 0.7276(10) 0.156(10) Uiso 1 1 d D B 3 C24N C 0.5000 0.995(3) 0.7500 0.170(16) Uiso 1 2 d SD . 3 N2N N 0.5534(9) 0.990(2) 0.7145(13) 0.36(3) Uiso 0.50 1 d PD B 3 O21N O 0.5741(17) 1.021(4) 0.691(2) 0.36(3) Uiso 0.50 1 d PD B 3 O22N O 0.5566(19) 0.913(2) 0.727(3) 0.36(3) Uiso 0.50 1 d PD B 3 C11N C 0.4542(10) 0.7417(19) 0.6066(10) 0.116(9) Uiso 0.50 1 d PGD C 4 C12N C 0.4797(10) 0.684(2) 0.6342(13) 0.28(3) Uiso 0.50 1 d PGD C 4 C13N C 0.4712(12) 0.594(2) 0.6336(15) 0.177(17) Uiso 0.50 1 d PGD C 4 C14N C 0.4372(11) 0.5615(19) 0.6054(13) 0.116(9) Uiso 0.50 1 d PGD C 4 C15N C 0.4117(10) 0.619(2) 0.5778(12) 0.139(12) Uiso 0.50 1 d PGD C 4 C16N C 0.4202(10) 0.709(2) 0.5784(12) 0.26(3) Uiso 0.50 1 d PGD C 4 N1N N 0.4631(16) 0.837(2) 0.608(2) 0.49(7) Uiso 0.50 1 d PD C 4 O11N O 0.4939(16) 0.861(3) 0.633(2) 0.30(2) Uiso 0.50 1 d PD C 4 O12N O 0.438(2) 0.886(3) 0.584(3) 0.46(5) Uiso 0.50 1 d PD C 4 C11O C 0.4912(11) 0.739(3) 0.6352(13) 0.21(2) Uiso 0.50 1 d PD D 5 C12O C 0.4854(15) 0.648(3) 0.6397(17) 0.28(3) Uiso 0.50 1 d PD D 5 C13O C 0.4531(17) 0.607(3) 0.612(2) 0.177(17) Uiso 0.50 1 d PD D 5 C14O C 0.4281(16) 0.657(3) 0.5788(19) 0.21(2) Uiso 0.50 1 d PD D 5 C15O C 0.4319(13) 0.748(3) 0.5773(15) 0.139(12) Uiso 0.50 1 d PD D 5 C16O C 0.4656(16) 0.788(3) 0.6029(19) 0.26(3) Uiso 0.50 1 d PD D 5 N1O N 0.5256(15) 0.782(4) 0.6635(19) 0.49(7) Uiso 0.50 1 d PD D 5 O11O O 0.5461(16) 0.735(4) 0.6925(19) 0.30(2) Uiso 0.50 1 d PD D 5 O12O O 0.528(3) 0.864(4) 0.660(3) 0.46(5) Uiso 0.50 1 d PD D 5 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 C1 0.051(5) 0.030(4) 0.037(4) 0.000(3) -0.013(4) 0.007(3) C2 0.054(5) 0.028(4) 0.045(5) -0.001(3) -0.017(4) -0.002(3) C3 0.045(5) 0.028(3) 0.043(5) 0.002(3) -0.006(4) 0.008(3) C4 0.055(6) 0.041(5) 0.062(6) -0.007(4) 0.006(5) -0.004(4) C5 0.059(6) 0.033(4) 0.079(8) -0.002(5) -0.002(6) -0.003(4) C6 0.050(5) 0.031(4) 0.046(5) -0.005(3) -0.017(4) 0.007(3) C7 0.050(5) 0.035(4) 0.046(5) -0.004(4) -0.020(4) 0.002(4) C8 0.057(6) 0.044(5) 0.044(5) -0.001(4) -0.011(4) 0.008(4) C9 0.053(5) 0.033(4) 0.062(6) -0.002(4) -0.021(5) 0.002(4) C10 0.075(8) 0.099(11) 0.094(10) -0.053(9) -0.001(7) -0.027(8) C11 0.071(7) 0.043(5) 0.053(6) -0.006(4) -0.005(5) 0.019(5) C12 0.075(8) 0.040(5) 0.078(8) 0.002(5) 0.019(6) 0.003(5) C13 0.106(11) 0.040(5) 0.094(10) -0.004(6) 0.030(9) 0.005(6) C14 0.082(9) 0.090(10) 0.068(8) -0.035(7) -0.001(7) 0.008(7) C15 0.075(7) 0.028(4) 0.063(6) 0.002(4) -0.025(5) 0.000(4) C16 0.061(6) 0.029(4) 0.060(6) 0.003(4) -0.022(5) -0.002(4) C17 0.046(5) 0.024(3) 0.046(5) 0.000(3) -0.016(4) 0.005(3) C18 0.078(7) 0.031(4) 0.075(7) 0.009(4) -0.038(6) -0.004(4) C19 0.078(7) 0.034(4) 0.079(8) 0.007(5) -0.047(6) -0.010(5) C20 0.045(4) 0.025(3) 0.050(5) 0.001(3) -0.014(4) 0.010(3) C21 0.043(4) 0.026(3) 0.057(5) 0.002(3) -0.012(4) 0.006(3) C22 0.052(5) 0.020(3) 0.047(5) -0.002(3) -0.002(4) 0.004(3) C23 0.057(5) 0.025(4) 0.070(6) -0.003(4) -0.033(5) 0.009(4) C24 0.064(6) 0.030(4) 0.084(8) 0.011(4) -0.045(6) -0.007(4) C25 0.062(6) 0.031(4) 0.108(10) -0.006(5) -0.051(7) 0.002(4) C26 0.069(7) 0.034(4) 0.088(8) -0.002(5) -0.046(6) 0.008(4) C27 0.071(7) 0.028(4) 0.079(7) 0.007(4) -0.043(6) 0.000(4) C28 0.050(5) 0.022(3) 0.060(6) 0.002(3) 0.004(4) 0.001(3) C29 0.077(7) 0.031(4) 0.087(8) 0.011(5) -0.023(6) -0.005(5) C30 0.078(8) 0.031(5) 0.101(10) 0.015(5) -0.007(7) 0.011(5) C31 0.085(8) 0.037(5) 0.070(7) -0.003(5) -0.004(6) -0.017(5) C32 0.068(7) 0.027(4) 0.065(6) 0.002(4) 0.003(5) -0.005(4) C33 0.062(6) 0.037(5) 0.076(7) -0.008(5) -0.023(5) 0.000(4) C34 0.062(6) 0.030(4) 0.064(7) -0.002(4) -0.023(5) 0.004(4) C35 0.076(9) 0.094(11) 0.111(13) 0.046(10) 0.001(9) 0.036(8) C36 0.097(11) 0.085(11) 0.094(11) 0.022(9) 0.031(9) -0.007(9) C1G 0.34(2) 0.095(9) 0.193(18) -0.023(11) 0.148(13) -0.044(11) C2G 0.38(3) 0.083(10) 0.26(2) 0.008(14) 0.123(18) -0.047(13) C3G 0.38(3) 0.087(10) 0.28(3) 0.008(16) 0.098(19) -0.049(16) C4G 0.35(3) 0.089(10) 0.22(2) 0.022(14) 0.140(17) -0.060(13) C5G 0.31(2) 0.100(10) 0.21(2) -0.016(12) 0.136(15) -0.070(12) C6G 0.32(2) 0.114(10) 0.191(17) -0.033(11) 0.163(13) -0.043(12) C7G 0.32(2) 0.129(11) 0.185(17) -0.020(12) 0.162(13) -0.039(12) C8G 0.35(3) 0.22(2) 0.21(2) -0.025(19) 0.126(16) -0.05(2) C9G 0.32(3) 0.22(2) 0.19(2) -0.05(2) 0.109(18) -0.08(2) C10G 0.33(3) 0.206(19) 0.18(2) -0.053(18) 0.137(17) -0.079(18) C11G 0.34(2) 0.089(9) 0.201(18) -0.018(11) 0.159(13) -0.050(11) C12G 0.35(3) 0.102(12) 0.23(2) -0.046(13) 0.149(15) -0.047(14) C13G 0.35(3) 0.114(15) 0.25(2) -0.059(15) 0.157(17) -0.043(15) C14G 0.38(3) 0.094(13) 0.26(3) -0.033(15) 0.159(18) -0.046(14) C15G 0.36(3) 0.095(10) 0.21(2) -0.017(12) 0.190(15) -0.041(12) C16G 0.34(2) 0.093(9) 0.202(17) -0.001(10) 0.175(13) -0.052(11) C17G 0.33(2) 0.111(10) 0.220(19) -0.010(12) 0.171(14) -0.034(13) C18G 0.35(3) 0.137(15) 0.30(3) -0.019(19) 0.153(18) -0.008(17) C19G 0.37(3) 0.133(14) 0.32(3) -0.04(2) 0.15(2) 0.00(2) C20G 0.41(3) 0.141(15) 0.30(3) -0.049(19) 0.15(2) 0.014(18) I1 0.0950(6) 0.0723(5) 0.0563(4) -0.0063(4) -0.0177(4) 0.0389(5) I2 0.0903(6) 0.0293(3) 0.0896(6) 0.0084(3) -0.0331(5) -0.0110(3) I3 0.2335(18) 0.0835(8) 0.1138(10) -0.0515(7) 0.0662(11) -0.0870(10) I4 0.1785(13) 0.0479(5) 0.2215(17) 0.0607(7) 0.1292(13) 0.0478(7) I5 0.1269(9) 0.0356(4) 0.1782(12) 0.0046(5) -0.0979(9) -0.0149(4) I6 0.1076(9) 0.1236(10) 0.1119(9) -0.0558(8) -0.0293(7) 0.0392(8) N1 0.052(4) 0.031(3) 0.052(5) 0.000(3) -0.023(4) 0.000(3) N2 0.056(4) 0.029(3) 0.050(4) 0.000(3) -0.017(4) 0.011(3) N3 0.057(5) 0.043(4) 0.055(5) -0.010(4) -0.016(4) 0.012(4) N4 0.055(5) 0.038(4) 0.045(4) -0.007(3) -0.008(4) 0.008(3) N5 0.063(5) 0.028(3) 0.059(5) 0.000(3) -0.028(4) 0.008(3) N6 0.042(4) 0.022(3) 0.055(4) -0.005(3) -0.004(3) 0.001(3) N7 0.052(4) 0.023(3) 0.056(5) 0.004(3) -0.019(4) 0.002(3) N8 0.044(4) 0.024(3) 0.055(4) 0.004(3) -0.023(3) 0.002(3) N9 0.065(5) 0.027(3) 0.093(7) -0.008(4) -0.042(5) 0.006(3) N10 0.076(6) 0.026(3) 0.081(7) 0.004(4) 0.015(5) -0.006(4) N11 0.118(10) 0.052(6) 0.076(7) 0.009(5) 0.018(7) -0.029(6) N12 0.050(5) 0.045(5) 0.097(8) 0.007(5) -0.035(5) 0.009(4) Zn1 0.0740(9) 0.0372(6) 0.1100(12) -0.0192(7) -0.0548(8) 0.0116(6) Zn2 0.0679(7) 0.0265(4) 0.0553(7) -0.0034(4) -0.0300(5) 0.0074(4) Zn3 0.1430(16) 0.0266(6) 0.1161(14) -0.0049(7) 0.0652(13) -0.0173(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 C1 N1 1.354(13) . ? C1 C2 1.376(12) . ? C2 C3 1.407(15) . ? C3 C4 1.368(14) . ? C3 C6 1.503(12) . ? C4 C5 1.387(14) . ? C5 N1 1.326(16) . ? C6 N4 1.333(14) . ? C6 N2 1.334(14) . ? C7 N3 1.317(15) . ? C7 N2 1.335(12) . ? C7 C9 1.481(15) . ? C8 N4 1.316(12) . ? C8 N3 1.339(15) . ? C8 C11 1.468(17) . ? C9 C34 1.326(17) 8_566 ? C9 C10 1.406(16) . ? C10 C35 1.39(2) 8_566 ? C11 C14 1.348(16) . ? C11 C12 1.409(18) . ? C12 C13 1.403(19) . ? C13 N11 1.320(19) 6_576 ? C14 C36 1.39(2) 6_576 ? C15 N5 1.348(12) . ? C15 C16 1.365(13) . ? C16 C17 1.412(12) . ? C17 C18 1.370(12) . ? C17 C20 1.465(10) . ? C18 C19 1.376(13) . ? C19 N5 1.316(13) . ? C20 N8 1.328(10) . ? C20 N6 1.339(10) . ? C21 N8 1.341(10) . ? C21 N7 1.345(11) . ? C21 C23 1.479(12) . ? C22 N7 1.332(11) . ? C22 N6 1.333(11) . ? C22 C28 1.479(11) . ? C23 C24 1.374(13) . ? C23 C27 1.396(12) . ? C24 C25 1.380(12) . ? C25 N9 1.329(13) . ? C26 N9 1.351(13) . ? C26 C27 1.366(13) . ? C28 C29 1.386(14) . ? C28 C32 1.401(14) . ? C29 C30 1.382(14) . ? C30 N10 1.357(16) . ? C31 N10 1.333(15) . ? C31 C32 1.369(13) . ? C33 N12 1.341(15) . ? C33 C34 1.401(16) . ? C34 C9 1.326(17) 8_465 ? C35 N12 1.35(2) . ? C35 C10 1.39(2) 8_465 ? C36 N11 1.31(2) . ? C36 C14 1.39(2) 6_575 ? C1G C2G 1.48(4) . ? C1G C11G 1.49(4) . ? C1G C6G 1.55(4) . ? C2G C3G 1.24(3) . ? C3G C4G 1.61(4) . ? C4G C5G 1.25(4) . ? C5G C6G 1.29(3) . ? C5G C10G 1.45(4) . ? C6G C7G 1.57(4) . ? C7G C17G 1.29(4) . ? C7G C8G 1.49(4) . ? C8G C9G 1.51(4) . ? C9G C10G 1.53(5) . ? C11G C12G 1.49(4) . ? C11G C16G 1.53(4) . ? C12G C13G 1.22(3) . ? C13G C14G 1.62(4) . ? C14G C15G 1.26(4) . ? C15G C16G 1.30(3) . ? C15G C20G 1.44(4) . ? C16G C17G 1.56(4) . ? C17G C18G 1.48(4) . ? C18G C19G 1.51(4) . ? C19G C20G 1.53(5) . ? I1 Zn2 2.5344(19) . ? I2 Zn2 2.5412(17) . ? I3 Zn3 2.563(3) . ? I4 Zn3 2.531(3) . ? I5 Zn1 2.535(2) . ? I6 Zn1 2.512(3) . ? N1 Zn2 2.075(8) . ? N5 Zn2 2.072(7) . ? N9 Zn1 2.069(8) . ? N10 Zn3 2.065(8) . ? N11 C13 1.320(18) 6_575 ? N11 Zn3 2.073(13) . ? N12 Zn1 2.072(10) . ? C11S C16S 1.50(2) . ? C11S C12S 1.51(2) . ? C12S C13S 1.51(2) . ? C13S C14S 1.51(2) . ? C14S C15S 1.50(2) . ? C15S C16S 1.50(2) . ? C11T C12T 1.50(2) . ? C11T C16T 1.51(2) . ? C12T C13T 1.51(2) . ? C13T C14T 1.51(2) . ? C14T C15T 1.51(2) . ? C15T C16T 1.51(2) . ? C21N C22N 1.49(4) 2_656 ? C21N C22N 1.49(4) . ? C22N C23N 1.30(4) . ? C23N C24N 1.31(4) . ? C23N N2N 1.470(2) . ? C24N C23N 1.31(4) 2_656 ? N2N O21N 1.189(10) . ? N2N O22N 1.213(10) . ? C11N C12N 1.3900 . ? C11N C16N 1.3900 . ? C11N N1N 1.468(16) . ? C12N C13N 1.3900 . ? C13N C14N 1.3900 . ? C14N C15N 1.3900 . ? C15N C16N 1.3900 . ? N1N O11N 1.237(16) . ? N1N O12N 1.237(16) . ? C11O C12O 1.390(17) . ? C11O C16O 1.393(17) . ? C11O N1O 1.469(16) . ? C12O C13O 1.400(18) . ? C13O C14O 1.406(19) . ? C14O C15O 1.389(19) . ? C15O C16O 1.395(18) . ? N1O O11O 1.234(16) . ? N1O O12O 1.238(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 123.0(10) . . ? C1 C2 C3 117.3(9) . . ? C4 C3 C2 120.0(8) . . ? C4 C3 C6 119.1(9) . . ? C2 C3 C6 120.9(8) . . ? C3 C4 C5 118.3(11) . . ? N1 C5 C4 123.1(10) . . ? N4 C6 N2 124.9(8) . . ? N4 C6 C3 117.2(9) . . ? N2 C6 C3 118.0(9) . . ? N3 C7 N2 124.7(10) . . ? N3 C7 C9 117.7(9) . . ? N2 C7 C9 117.6(10) . . ? N4 C8 N3 123.8(11) . . ? N4 C8 C11 118.7(10) . . ? N3 C8 C11 117.5(9) . . ? C34 C9 C10 119.9(11) 8_566 . ? C34 C9 C7 122.0(9) 8_566 . ? C10 C9 C7 117.9(12) . . ? C35 C10 C9 116.8(15) 8_566 . ? C14 C11 C12 117.3(13) . . ? C14 C11 C8 123.3(12) . . ? C12 C11 C8 119.4(10) . . ? C13 C12 C11 118.5(12) . . ? N11 C13 C12 121.4(15) 6_576 . ? C11 C14 C36 121.2(15) . 6_576 ? N5 C15 C16 123.7(9) . . ? C15 C16 C17 118.7(8) . . ? C18 C17 C16 117.1(8) . . ? C18 C17 C20 120.9(8) . . ? C16 C17 C20 121.9(7) . . ? C17 C18 C19 119.7(9) . . ? N5 C19 C18 124.0(9) . . ? N8 C20 N6 124.2(7) . . ? N8 C20 C17 117.8(7) . . ? N6 C20 C17 117.9(7) . . ? N8 C21 N7 124.4(8) . . ? N8 C21 C23 116.2(7) . . ? N7 C21 C23 119.4(7) . . ? N7 C22 N6 124.8(7) . . ? N7 C22 C28 118.7(8) . . ? N6 C22 C28 116.4(8) . . ? C24 C23 C27 118.6(8) . . ? C24 C23 C21 120.6(8) . . ? C27 C23 C21 120.8(8) . . ? C23 C24 C25 118.5(9) . . ? N9 C25 C24 123.4(9) . . ? N9 C26 C27 122.3(9) . . ? C26 C27 C23 119.2(9) . . ? C29 C28 C32 118.0(8) . . ? C29 C28 C22 121.8(9) . . ? C32 C28 C22 120.0(8) . . ? C30 C29 C28 120.1(11) . . ? N10 C30 C29 121.5(10) . . ? N10 C31 C32 124.4(11) . . ? C31 C32 C28 118.3(10) . . ? N12 C33 C34 119.2(13) . . ? C9 C34 C33 121.6(10) 8_465 . ? N12 C35 C10 122.7(13) . 8_465 ? N11 C36 C14 121.2(15) . 6_575 ? C2G C1G C11G 120(2) . . ? C2G C1G C6G 116(2) . . ? C11G C1G C6G 125(2) . . ? C3G C2G C1G 123(4) . . ? C2G C3G C4G 119(3) . . ? C5G C4G C3G 115(3) . . ? C4G C5G C6G 132(4) . . ? C4G C5G C10G 100(3) . . ? C6G C5G C10G 127(4) . . ? C5G C6G C1G 115(3) . . ? C5G C6G C7G 131(3) . . ? C1G C6G C7G 114(2) . . ? C17G C7G C8G 128(3) . . ? C17G C7G C6G 121(2) . . ? C8G C7G C6G 111(2) . . ? C7G C8G C9G 110(3) . . ? C8G C9G C10G 139(4) . . ? C5G C10G C9G 101(3) . . ? C1G C11G C12G 128(2) . . ? C1G C11G C16G 117(2) . . ? C12G C11G C16G 115(2) . . ? C13G C12G C11G 126(4) . . ? C12G C13G C14G 116(3) . . ? C15G C14G C13G 116(3) . . ? C14G C15G C16G 133(4) . . ? C14G C15G C20G 101(3) . . ? C16G C15G C20G 126(4) . . ? C15G C16G C11G 114(3) . . ? C15G C16G C17G 131(3) . . ? C11G C16G C17G 114(2) . . ? C7G C17G C18G 119(3) . . ? C7G C17G C16G 129(2) . . ? C18G C17G C16G 112(2) . . ? C17G C18G C19G 110(4) . . ? C18G C19G C20G 137(4) . . ? C15G C20G C19G 103(3) . . ? C5 N1 C1 118.1(8) . . ? C5 N1 Zn2 118.1(7) . . ? C1 N1 Zn2 122.9(7) . . ? C6 N2 C7 114.6(10) . . ? C7 N3 C8 116.2(9) . . ? C8 N4 C6 115.8(9) . . ? C19 N5 C15 116.6(8) . . ? C19 N5 Zn2 122.6(6) . . ? C15 N5 Zn2 120.6(6) . . ? C22 N6 C20 115.7(7) . . ? C22 N7 C21 114.9(7) . . ? C20 N8 C21 115.6(7) . . ? C25 N9 C26 117.9(8) . . ? C25 N9 Zn1 122.0(7) . . ? C26 N9 Zn1 119.7(7) . . ? C31 N10 C30 117.6(9) . . ? C31 N10 Zn3 119.6(8) . . ? C30 N10 Zn3 122.7(7) . . ? C36 N11 C13 120.3(14) . 6_575 ? C36 N11 Zn3 117.9(10) . . ? C13 N11 Zn3 121.7(12) 6_575 . ? C33 N12 C35 119.8(11) . . ? C33 N12 Zn1 123.0(11) . . ? C35 N12 Zn1 116.8(8) . . ? N9 Zn1 N12 99.5(4) . . ? N9 Zn1 I6 104.7(4) . . ? N12 Zn1 I6 107.6(4) . . ? N9 Zn1 I5 107.1(3) . . ? N12 Zn1 I5 107.5(3) . . ? I6 Zn1 I5 127.04(8) . . ? N5 Zn2 N1 96.7(3) . . ? N5 Zn2 I1 104.2(3) . . ? N1 Zn2 I1 109.0(3) . . ? N5 Zn2 I2 108.6(3) . . ? N1 Zn2 I2 106.7(3) . . ? I1 Zn2 I2 127.45(5) . . ? N10 Zn3 N11 102.9(4) . . ? N10 Zn3 I4 109.8(3) . . ? N11 Zn3 I4 105.7(4) . . ? N10 Zn3 I3 106.6(3) . . ? N11 Zn3 I3 106.2(4) . . ? I4 Zn3 I3 123.73(9) . . ? C16S C11S C12S 111(3) . . ? C11S C12S C13S 113(4) . . ? C14S C13S C12S 111(4) . . ? C15S C14S C13S 116(5) . . ? C16S C15S C14S 113(4) . . ? C15S C16S C11S 120(4) . . ? C12T C11T C16T 112(3) . . ? C11T C12T C13T 116(4) . . ? C14T C13T C12T 112(4) . . ? C15T C14T C13T 115(5) . . ? C14T C15T C16T 113(4) . . ? C15T C16T C11T 117(4) . . ? C22N C21N C22N 119(5) 2_656 . ? C23N C22N C21N 112(4) . . ? C22N C23N C24N 132(4) . . ? C22N C23N N2N 115(2) . . ? C24N C23N N2N 111(3) . . ? C23N C24N C23N 113(5) 2_656 . ? O21N N2N O22N 122.9(2) . . ? O21N N2N C23N 119.4(7) . . ? O22N N2N C23N 117.7(7) . . ? C12N C11N C16N 120.0 . . ? C12N C11N N1N 119.8(8) . . ? C16N C11N N1N 120.2(8) . . ? C13N C12N C11N 120.0 . . ? C12N C13N C14N 120.0 . . ? C15N C14N C13N 120.0 . . ? C14N C15N C16N 120.0 . . ? C15N C16N C11N 120.0 . . ? O11N N1N O12N 126(5) . . ? O11N N1N C11N 117(3) . . ? O12N N1N C11N 117(3) . . ? C12O C11O C16O 120.8(19) . . ? C12O C11O N1O 119.8(15) . . ? C16O C11O N1O 119.3(15) . . ? C11O C12O C13O 120(2) . . ? C12O C13O C14O 119(2) . . ? C15O C14O C13O 121(2) . . ? C14O C15O C16O 119(2) . . ? C11O C16O C15O 120(2) . . ? O11O N1O O12O 126(6) . . ? O11O N1O C11O 116(3) . . ? O12O N1O C11O 117(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 1.0(12) . . . . ? C1 C2 C3 C4 2.8(12) . . . . ? C1 C2 C3 C6 -177.8(7) . . . . ? C2 C3 C4 C5 -3.8(14) . . . . ? C6 C3 C4 C5 176.8(9) . . . . ? C3 C4 C5 N1 1.2(16) . . . . ? C4 C3 C6 N4 1.0(12) . . . . ? C2 C3 C6 N4 -178.5(8) . . . . ? C4 C3 C6 N2 -179.0(8) . . . . ? C2 C3 C6 N2 1.6(11) . . . . ? N3 C7 C9 C34 -165.7(9) . . . 8_566 ? N2 C7 C9 C34 14.2(13) . . . 8_566 ? N3 C7 C9 C10 19.1(14) . . . . ? N2 C7 C9 C10 -161.1(11) . . . . ? C34 C9 C10 C35 -1(2) 8_566 . . 8_566 ? C7 C9 C10 C35 174.6(14) . . . 8_566 ? N4 C8 C11 C14 160.3(12) . . . . ? N3 C8 C11 C14 -18.7(16) . . . . ? N4 C8 C11 C12 -21.3(14) . . . . ? N3 C8 C11 C12 159.8(10) . . . . ? C14 C11 C12 C13 1.2(18) . . . . ? C8 C11 C12 C13 -177.3(11) . . . . ? C11 C12 C13 N11 -2.3(19) . . . 6_576 ? C12 C11 C14 C36 1(2) . . . 6_576 ? C8 C11 C14 C36 179.2(13) . . . 6_576 ? N5 C15 C16 C17 -2(2) . . . . ? C15 C16 C17 C18 -1.5(18) . . . . ? C15 C16 C17 C20 179.0(11) . . . . ? C16 C17 C18 C19 2(2) . . . . ? C20 C17 C18 C19 -178.9(12) . . . . ? C17 C18 C19 N5 1(2) . . . . ? C18 C17 C20 N8 179.0(11) . . . . ? C16 C17 C20 N8 -1.6(16) . . . . ? C18 C17 C20 N6 -4.0(16) . . . . ? C16 C17 C20 N6 175.4(10) . . . . ? N8 C21 C23 C24 1.6(18) . . . . ? N7 C21 C23 C24 -178.3(12) . . . . ? N8 C21 C23 C27 -177.4(12) . . . . ? N7 C21 C23 C27 2.6(18) . . . . ? C27 C23 C24 C25 1(2) . . . . ? C21 C23 C24 C25 -177.7(13) . . . . ? C23 C24 C25 N9 -1(2) . . . . ? N9 C26 C27 C23 1(2) . . . . ? C24 C23 C27 C26 -1(2) . . . . ? C21 C23 C27 C26 177.6(13) . . . . ? N7 C22 C28 C29 4.5(17) . . . . ? N6 C22 C28 C29 -173.9(11) . . . . ? N7 C22 C28 C32 178.5(10) . . . . ? N6 C22 C28 C32 0.1(15) . . . . ? C32 C28 C29 C30 3(2) . . . . ? C22 C28 C29 C30 177.0(13) . . . . ? C28 C29 C30 N10 -5(2) . . . . ? N10 C31 C32 C28 1(2) . . . . ? C29 C28 C32 C31 -1.3(18) . . . . ? C22 C28 C32 C31 -175.6(11) . . . . ? N12 C33 C34 C9 -2.3(15) . . . 8_465 ? C11G C1G C2G C3G 178.4(13) . . . . ? C6G C1G C2G C3G 0.3(12) . . . . ? C1G C2G C3G C4G -2.5(14) . . . . ? C2G C3G C4G C5G 5(3) . . . . ? C3G C4G C5G C6G -7(5) . . . . ? C3G C4G C5G C10G 174(2) . . . . ? C4G C5G C6G C1G 4(5) . . . . ? C10G C5G C6G C1G -176(2) . . . . ? C4G C5G C6G C7G -176(3) . . . . ? C10G C5G C6G C7G 4(5) . . . . ? C2G C1G C6G C5G -1(3) . . . . ? C11G C1G C6G C5G -179(2) . . . . ? C2G C1G C6G C7G 179.6(15) . . . . ? C11G C1G C6G C7G 2(3) . . . . ? C5G C6G C7G C17G 178(3) . . . . ? C1G C6G C7G C17G -2(4) . . . . ? C5G C6G C7G C8G 1(4) . . . . ? C1G C6G C7G C8G -179(2) . . . . ? C17G C7G C8G C9G 178(3) . . . . ? C6G C7G C8G C9G -6(4) . . . . ? C7G C8G C9G C10G 9(6) . . . . ? C4G C5G C10G C9G 177(3) . . . . ? C6G C5G C10G C9G -2(4) . . . . ? C8G C9G C10G C5G -4(6) . . . . ? C2G C1G C11G C12G 5(3) . . . . ? C6G C1G C11G C12G -178(2) . . . . ? C2G C1G C11G C16G 176.8(15) . . . . ? C6G C1G C11G C16G -5(3) . . . . ? C1G C11G C12G C13G 178(3) . . . . ? C16G C11G C12G C13G 6(5) . . . . ? C11G C12G C13G C14G -2(5) . . . . ? C12G C13G C14G C15G 1(5) . . . . ? C13G C14G C15G C16G -4(6) . . . . ? C13G C14G C15G C20G -175(3) . . . . ? C14G C15G C16G C11G 8(5) . . . . ? C20G C15G C16G C11G 177(3) . . . . ? C14G C15G C16G C17G 176(4) . . . . ? C20G C15G C16G C17G -15(5) . . . . ? C1G C11G C16G C15G 179(2) . . . . ? C12G C11G C16G C15G -8(3) . . . . ? C1G C11G C16G C17G 8(3) . . . . ? C12G C11G C16G C17G -178(2) . . . . ? C8G C7G C17G C18G -6(5) . . . . ? C6G C7G C17G C18G 178(3) . . . . ? C8G C7G C17G C16G -177(3) . . . . ? C6G C7G C17G C16G 7(5) . . . . ? C15G C16G C17G C7G -179(3) . . . . ? C11G C16G C17G C7G -10(4) . . . . ? C15G C16G C17G C18G 10(4) . . . . ? C11G C16G C17G C18G 179(2) . . . . ? C7G C17G C18G C19G -178(3) . . . . ? C16G C17G C18G C19G -6(4) . . . . ? C17G C18G C19G C20G 11(6) . . . . ? C14G C15G C20G C19G -175(3) . . . . ? C16G C15G C20G C19G 13(5) . . . . ? C18G C19G C20G C15G -13(6) . . . . ? C4 C5 N1 C1 2.5(15) . . . . ? C4 C5 N1 Zn2 -167.1(8) . . . . ? C2 C1 N1 C5 -3.6(12) . . . . ? C2 C1 N1 Zn2 165.5(6) . . . . ? N4 C6 N2 C7 3.2(12) . . . . ? C3 C6 N2 C7 -176.8(7) . . . . ? N3 C7 N2 C6 -1.2(12) . . . . ? C9 C7 N2 C6 178.9(7) . . . . ? N2 C7 N3 C8 -1.3(13) . . . . ? C9 C7 N3 C8 178.6(8) . . . . ? N4 C8 N3 C7 2.2(13) . . . . ? C11 C8 N3 C7 -178.9(8) . . . . ? N3 C8 N4 C6 -0.5(13) . . . . ? C11 C8 N4 C6 -179.3(8) . . . . ? N2 C6 N4 C8 -2.4(13) . . . . ? C3 C6 N4 C8 177.6(7) . . . . ? C18 C19 N5 C15 -5(2) . . . . ? C18 C19 N5 Zn2 171.0(12) . . . . ? C16 C15 N5 C19 5(2) . . . . ? C16 C15 N5 Zn2 -171.0(10) . . . . ? N7 C22 N6 C20 -4.1(15) . . . . ? C28 C22 N6 C20 174.2(9) . . . . ? N8 C20 N6 C22 1.0(15) . . . . ? C17 C20 N6 C22 -175.8(9) . . . . ? N6 C22 N7 C21 1.9(16) . . . . ? C28 C22 N7 C21 -176.4(9) . . . . ? N8 C21 N7 C22 3.8(16) . . . . ? C23 C21 N7 C22 -176.3(10) . . . . ? N6 C20 N8 C21 3.9(16) . . . . ? C17 C20 N8 C21 -179.2(9) . . . . ? N7 C21 N8 C20 -6.5(16) . . . . ? C23 C21 N8 C20 173.6(10) . . . . ? C24 C25 N9 C26 0(2) . . . . ? C24 C25 N9 Zn1 173.1(12) . . . . ? C27 C26 N9 C25 0(2) . . . . ? C27 C26 N9 Zn1 -173.4(12) . . . . ? C32 C31 N10 C30 -3(2) . . . . ? C32 C31 N10 Zn3 -179.8(11) . . . . ? C29 C30 N10 C31 5(2) . . . . ? C29 C30 N10 Zn3 -178.8(12) . . . . ? C14 C36 N11 C13 -1(2) 6_575 . . 6_575 ? C14 C36 N11 Zn3 -176.5(13) 6_575 . . . ? C34 C33 N12 C35 1.1(17) . . . . ? C34 C33 N12 Zn1 -171.8(7) . . . . ? C10 C35 N12 C33 1(2) 8_465 . . . ? C10 C35 N12 Zn1 174.4(14) 8_465 . . . ? C25 N9 Zn1 N12 133.5(12) . . . . ? C26 N9 Zn1 N12 -53.6(12) . . . . ? C25 N9 Zn1 I6 -115.3(12) . . . . ? C26 N9 Zn1 I6 57.6(11) . . . . ? C25 N9 Zn1 I5 21.7(13) . . . . ? C26 N9 Zn1 I5 -165.4(10) . . . . ? C33 N12 Zn1 N9 105.1(9) . . . . ? C35 N12 Zn1 N9 -68.0(12) . . . . ? C33 N12 Zn1 I6 -3.8(9) . . . . ? C35 N12 Zn1 I6 -176.8(11) . . . . ? C33 N12 Zn1 I5 -143.5(8) . . . . ? C35 N12 Zn1 I5 43.4(12) . . . . ? C19 N5 Zn2 N1 37.2(12) . . . . ? C15 N5 Zn2 N1 -147.4(10) . . . . ? C19 N5 Zn2 I1 -74.3(11) . . . . ? C15 N5 Zn2 I1 101.0(10) . . . . ? C19 N5 Zn2 I2 147.4(11) . . . . ? C15 N5 Zn2 I2 -37.3(10) . . . . ? C5 N1 Zn2 N5 81.2(8) . . . . ? C1 N1 Zn2 N5 -87.9(7) . . . . ? C5 N1 Zn2 I1 -171.2(7) . . . . ? C1 N1 Zn2 I1 19.7(7) . . . . ? C5 N1 Zn2 I2 -30.5(7) . . . . ? C1 N1 Zn2 I2 160.4(6) . . . . ? C31 N10 Zn3 N11 90.8(11) . . . . ? C30 N10 Zn3 N11 -85.9(12) . . . . ? C31 N10 Zn3 I4 -157.1(9) . . . . ? C30 N10 Zn3 I4 26.3(11) . . . . ? C31 N10 Zn3 I3 -20.7(11) . . . . ? C30 N10 Zn3 I3 162.6(10) . . . . ? C36 N11 Zn3 N10 -61.6(13) . . . . ? C13 N11 Zn3 N10 122.6(11) 6_575 . . . ? C36 N11 Zn3 I4 -176.8(11) . . . . ? C13 N11 Zn3 I4 7.4(11) 6_575 . . . ? C36 N11 Zn3 I3 50.2(12) . . . . ? C13 N11 Zn3 I3 -125.6(11) 6_575 . . . ? C16S C11S C12S C13S -51(6) . . . . ? C11S C12S C13S C14S 55(7) . . . . ? C12S C13S C14S C15S -50(8) . . . . ? C13S C14S C15S C16S 39(8) . . . . ? C14S C15S C16S C11S -37(7) . . . . ? C12S C11S C16S C15S 42(7) . . . . ? C16T C11T C12T C13T -47(6) . . . . ? C11T C12T C13T C14T 50(6) . . . . ? C12T C13T C14T C15T -49(7) . . . . ? C13T C14T C15T C16T 46(8) . . . . ? C14T C15T C16T C11T -43(8) . . . . ? C12T C11T C16T C15T 43(7) . . . . ? C22N C21N C22N C23N 1(2) 2_656 . . . ? C21N C22N C23N C24N -3(5) . . . . ? C21N C22N C23N N2N -164(2) . . . . ? C22N C23N C24N C23N 2(3) . . . 2_656 ? N2N C23N C24N C23N 163(3) . . . 2_656 ? C22N C23N N2N O21N -20(5) . . . . ? C24N C23N N2N O21N 175(4) . . . . ? C22N C23N N2N O22N 161(5) . . . . ? C24N C23N N2N O22N -3(5) . . . . ? C16N C11N C12N C13N 0.0 . . . . ? N1N C11N C12N C13N 179(3) . . . . ? C11N C12N C13N C14N 0.0 . . . . ? C12N C13N C14N C15N 0.0 . . . . ? C13N C14N C15N C16N 0.0 . . . . ? C14N C15N C16N C11N 0.0 . . . . ? C12N C11N C16N C15N 0.0 . . . . ? N1N C11N C16N C15N -179(3) . . . . ? C12N C11N N1N O11N 1(6) . . . . ? C16N C11N N1N O11N -180(4) . . . . ? C12N C11N N1N O12N -176(4) . . . . ? C16N C11N N1N O12N 3(6) . . . . ? C16O C11O C12O C13O -1(3) . . . . ? N1O C11O C12O C13O -179(3) . . . . ? C11O C12O C13O C14O 2(2) . . . . ? C12O C13O C14O C15O -9(5) . . . . ? C13O C14O C15O C16O 13(7) . . . . ? C12O C11O C16O C15O 5(6) . . . . ? N1O C11O C16O C15O -177(4) . . . . ? C14O C15O C16O C11O -11(7) . . . . ? C12O C11O N1O O11O -5(6) . . . . ? C16O C11O N1O O11O 177(5) . . . . ? C12O C11O N1O O12O -176(4) . . . . ? C16O C11O N1O O12O 6(7) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 5.662 _refine_diff_density_min -2.818 _refine_diff_density_rms 0.212 #==END data_triphenylphosphine_oxide_4d _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59.99 H43.99 I6 N12 O1.33 P1.33 Zn3' _chemical_formula_weight 1953.10 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' 'P' 'P' 0.1023 0.0942 '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 34.235(4) _cell_length_b 14.9104(15) _cell_length_c 31.387(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.929(2) _cell_angle_gamma 90.00 _cell_volume 15676(3) _cell_formula_units_Z 8 _cell_measurement_temperature 80(2) _cell_measurement_reflns_used 7424 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.7 _exptl_crystal_description block _exptl_crystal_colour transparent _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7413 _exptl_absorpt_coefficient_mu 3.343 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.5267 _exptl_absorpt_correction_T_max 0.7997 _exptl_absorpt_process_details SADABS _exptl_special_details ; Absoption correction was analytical performed by using face indexing method in the XPREP programs. ; _diffrn_ambient_temperature 80(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_% none _diffrn_reflns_number 87351 _diffrn_reflns_av_R_equivalents 0.0650 _diffrn_reflns_av_sigmaI/netI 0.0691 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 28.76 _reflns_number_total 18828 _reflns_number_gt 9904 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XSHELL' _computing_publication_material 'Bruker SHELXTL' _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. The thermal temperature factors of the disordered triphenylphosphine oxide molecules were isotropically refined. Several restraints and constraints were applied to severely disordered triphenylphosphine oxide molecules on a basis of chemical symmetry of the molecules. The occupancy factors of triphenylphosphine oxide molecules were refined which converged to 47(1)%, 36(1)%, and 50(1)%, respectively. Large residual electron density peaks sit around iodide atoms. ; _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^)+(0.1424P)^2^+787.8439P] 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 18828 _refine_ls_number_parameters 624 _refine_ls_number_restraints 102 _refine_ls_R_factor_all 0.2102 _refine_ls_R_factor_gt 0.1284 _refine_ls_wR_factor_ref 0.3689 _refine_ls_wR_factor_gt 0.3122 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 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 C1 C 0.3096(5) 1.0700(11) 0.3605(7) 0.072(6) Uani 1 1 d . . . H1 H 0.3149 1.1318 0.3568 0.086 Uiso 1 1 calc R . . C2 C 0.2815(5) 1.0278(10) 0.3284(6) 0.062(5) Uani 1 1 d . . . H2 H 0.2690 1.0589 0.3028 0.074 Uiso 1 1 calc R . . C3 C 0.2723(4) 0.9408(10) 0.3348(5) 0.050(4) Uani 1 1 d . . . C4 C 0.2931(6) 0.8962(11) 0.3707(6) 0.081(7) Uani 1 1 d . . . H4 H 0.2883 0.8346 0.3753 0.097 Uiso 1 1 calc R . . C5 C 0.3211(7) 0.9441(14) 0.4001(8) 0.100(9) Uani 1 1 d . . . H5 H 0.3354 0.9133 0.4250 0.120 Uiso 1 1 calc R . . C6 C 0.2402(4) 0.8926(8) 0.3026(4) 0.037(3) Uani 1 1 d . . . C7 C 0.1891(4) 0.9026(8) 0.2460(5) 0.038(3) Uani 1 1 d . . . C8 C 0.1648(4) 0.9554(8) 0.2087(4) 0.040(3) Uani 1 1 d . . . C9 C 0.1729(5) 1.0429(9) 0.2015(5) 0.051(4) Uani 1 1 d . . . H9 H 0.1945 1.0722 0.2201 0.061 Uiso 1 1 calc R . . C10 C 0.1495(5) 1.0892(9) 0.1671(5) 0.048(4) Uani 1 1 d . . . H10 H 0.1554 1.1502 0.1624 0.058 Uiso 1 1 calc R . . C11 C 0.1115(6) 0.9640(10) 0.1491(6) 0.081(7) Uani 1 1 d . . . H11 H 0.0889 0.9361 0.1314 0.097 Uiso 1 1 calc R . . C12 C 0.1336(6) 0.9153(11) 0.1804(6) 0.081(7) Uani 1 1 d . . . H12 H 0.1280 0.8535 0.1834 0.097 Uiso 1 1 calc R . . C13 C 0.2052(4) 0.7713(8) 0.2792(4) 0.040(3) Uani 1 1 d . . . C14 C 0.1967(4) 0.6734(9) 0.2813(5) 0.041(3) Uani 1 1 d . . . C15 C 0.1654(5) 0.6354(10) 0.2544(6) 0.064(5) Uani 1 1 d . . . H15 H 0.1468 0.6725 0.2357 0.077 Uiso 1 1 calc R . . C16 C 0.1596(6) 0.5434(10) 0.2532(6) 0.062(5) Uani 1 1 d . . . H16 H 0.1372 0.5190 0.2337 0.074 Uiso 1 1 calc R . . C17 C 0.2154(5) 0.5246(10) 0.3050(5) 0.058(4) Uani 1 1 d . . . H17 H 0.2335 0.4855 0.3232 0.070 Uiso 1 1 calc R . . C18 C 0.2229(5) 0.6160(9) 0.3078(5) 0.053(4) Uani 1 1 d . . . H18 H 0.2456 0.6389 0.3274 0.064 Uiso 1 1 calc R . . C19 C 0.4337(6) 1.0008(15) 0.4120(9) 0.093(7) Uani 1 1 d . . . H19 H 0.4218 1.0321 0.3862 0.111 Uiso 1 1 calc R . . C20 C 0.4350(5) 0.9664(11) 0.4827(6) 0.059(4) Uani 1 1 d . . . H20 H 0.4249 0.9730 0.5086 0.070 Uiso 1 1 calc R . . C21 C 0.0894(6) 1.0014(11) 0.0236(6) 0.061(4) Uani 1 1 d . . . H21 H 0.1110 1.0412 0.0233 0.074 Uiso 1 1 calc R . . C22 C 0.0856(6) 0.9272(11) -0.0029(6) 0.068(5) Uani 1 1 d . . . H22 H 0.1042 0.9175 -0.0210 0.082 Uiso 1 1 calc R . . C23 C 0.0550(4) 0.8666(9) -0.0034(4) 0.043(3) Uani 1 1 d . . . C24 C 0.0281(5) 0.8879(11) 0.0219(5) 0.054(4) Uani 1 1 d . . . H24 H 0.0056 0.8504 0.0217 0.065 Uiso 1 1 calc R . . C25 C 0.0337(4) 0.9648(10) 0.0481(4) 0.045(3) Uani 1 1 d . . . H25 H 0.0150 0.9787 0.0657 0.054 Uiso 1 1 calc R . . C26 C 0.0497(4) 0.7854(8) -0.0304(4) 0.040(3) Uani 1 1 d . . . C27 C 0.0670(4) 0.7027(10) -0.0840(4) 0.042(3) Uani 1 1 d . . . C28 C 0.0922(4) 0.6880(9) -0.1161(5) 0.046(3) Uani 1 1 d . . . C29 C 0.1289(5) 0.7290(11) -0.1114(6) 0.060(4) Uani 1 1 d . . . H29 H 0.1381 0.7674 -0.0872 0.072 Uiso 1 1 calc R . . C30 C 0.0797(6) 0.6376(13) -0.1524(6) 0.069(5) Uani 1 1 d . . . H30 H 0.0539 0.6113 -0.1578 0.083 Uiso 1 1 calc R . . C31 C 0.0162(4) 0.6607(9) -0.0541(4) 0.040(3) Uani 1 1 d . . . C32 C -0.0171(4) 0.5997(9) -0.0530(5) 0.046(3) Uani 1 1 d . . . C33 C -0.0350(6) 0.5508(15) -0.0903(6) 0.078(6) Uani 1 1 d . . . H33 H -0.0251 0.5546 -0.1164 0.094 Uiso 1 1 calc R . . C34 C -0.0335(5) 0.5893(10) -0.0172(5) 0.050(4) Uani 1 1 d . . . H34 H -0.0227 0.6220 0.0085 0.060 Uiso 1 1 calc R . . C35 C 0.1527(5) 0.2857(11) 0.3577(6) 0.059(4) Uani 1 1 d . . . H35 H 0.1785 0.2594 0.3621 0.071 Uiso 1 1 calc R . . C36 C 0.1046(7) 0.3758(13) 0.3179(7) 0.075(5) Uani 1 1 d . . . H36 H 0.0960 0.4145 0.2938 0.090 Uiso 1 1 calc R . . I1 I 0.38479(9) 1.24217(11) 0.41147(12) 0.234(2) Uani 1 1 d . . . I2 I 0.34578(5) 1.0795(3) 0.51410(9) 0.217(2) Uani 1 1 d . . . I3 I 0.11619(4) 1.23973(7) 0.06269(5) 0.0781(4) Uani 1 1 d . . . I4 I 0.01957(4) 1.14551(9) 0.13056(4) 0.0705(4) Uani 1 1 d . . . I5 I 0.12766(6) 0.32786(10) 0.20029(5) 0.1001(6) Uani 1 1 d . . . I6 I 0.23616(5) 0.26519(8) 0.30020(6) 0.0913(5) Uani 1 1 d . . . N1 N 0.3294(4) 1.0289(9) 0.3958(5) 0.071(5) Uani 1 1 d . . . N2 N 0.2195(4) 0.9445(7) 0.2710(4) 0.045(3) Uani 1 1 d . . . N3 N 0.1802(3) 0.8168(7) 0.2483(4) 0.041(3) Uani 1 1 d . . . N4 N 0.2347(3) 0.8057(7) 0.3082(4) 0.043(3) Uani 1 1 d . . . N5 N 0.1187(4) 1.0500(7) 0.1405(4) 0.047(3) Uani 1 1 d . . . N6 N 0.1842(4) 0.4894(7) 0.2782(4) 0.048(3) Uani 1 1 d . . . N7 N 0.4176(4) 1.0129(9) 0.4464(5) 0.063(4) Uani 1 1 d . . . N8 N 0.0652(4) 1.0196(8) 0.0488(4) 0.049(3) Uani 1 1 d . . . N9 N 0.0747(3) 0.7762(7) -0.0594(4) 0.042(3) Uani 1 1 d . . . N10 N 0.0382(4) 0.6442(8) -0.0836(4) 0.043(3) Uani 1 1 d . . . N11 N 0.0217(3) 0.7287(7) -0.0261(3) 0.041(3) Uani 1 1 d . . . N12 N 0.1400(4) 0.3355(8) 0.3227(4) 0.052(3) Uani 1 1 d . . . Zn1 Zn 0.36927(8) 1.09429(18) 0.44304(11) 0.1129(13) Uani 1 1 d . . . Zn2 Zn 0.07855(6) 1.12112(11) 0.09491(5) 0.0501(5) Uani 1 1 d . . . Zn3 Zn 0.17252(7) 0.35262(11) 0.27469(7) 0.0618(6) Uani 1 1 d . . . P1A P -0.0250(10) 0.4019(18) 0.7946(10) 0.228(15) Uiso 0.481(12) 1 d PD A 1 O1A O -0.0558(15) 0.422(4) 0.8210(17) 0.30(4) Uiso 0.481(12) 1 d PD A 1 C1A C 0.0149(14) 0.375(3) 0.8396(14) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 C2A C -0.004(2) 0.320(5) 0.865(2) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 H2A H -0.0314 0.3065 0.8562 0.517 Uiso 0.481(12) 1 calc PR A 1 C3A C 0.018(3) 0.285(7) 0.904(2) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 H3A H 0.0053 0.2473 0.9214 0.517 Uiso 0.481(12) 1 calc PR A 1 C4A C 0.058(3) 0.305(6) 0.917(2) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 H4A H 0.0733 0.2805 0.9434 0.517 Uiso 0.481(12) 1 calc PR A 1 C5A C 0.077(2) 0.359(7) 0.891(3) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 H5A H 0.1046 0.3729 0.9004 0.517 Uiso 0.481(12) 1 calc PR A 1 C6A C 0.0552(16) 0.395(6) 0.853(3) 0.43(5) Uiso 0.481(12) 1 d PGD A 1 H6A H 0.0680 0.4321 0.8352 0.517 Uiso 0.481(12) 1 calc PR A 1 C7A C -0.0483(12) 0.306(4) 0.766(2) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 C8A C -0.065(2) 0.350(3) 0.727(3) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 H8A H -0.0617 0.4122 0.7246 0.317 Uiso 0.481(12) 1 calc PR A 1 C9A C -0.088(2) 0.302(6) 0.693(2) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 H9A H -0.0999 0.3315 0.6667 0.317 Uiso 0.481(12) 1 calc PR A 1 C10A C -0.0937(17) 0.210(6) 0.697(2) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 H10A H -0.1092 0.1772 0.6735 0.317 Uiso 0.481(12) 1 calc PR A 1 C11A C -0.077(2) 0.166(3) 0.735(3) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 H11A H -0.0804 0.1034 0.7382 0.317 Uiso 0.481(12) 1 calc PR A 1 C12A C -0.0539(19) 0.214(4) 0.770(2) 0.26(3) Uiso 0.481(12) 1 d PGD A 1 H12A H -0.0422 0.1841 0.7961 0.317 Uiso 0.481(12) 1 calc PR A 1 C13A C -0.0143(11) 0.5075(19) 0.7721(11) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 C14A C -0.0324(11) 0.582(3) 0.7863(12) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 H14A H -0.0492 0.5749 0.8067 0.177 Uiso 0.481(12) 1 calc PR A 1 C15A C -0.0260(15) 0.667(2) 0.7708(16) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 H15A H -0.0384 0.7177 0.7805 0.177 Uiso 0.481(12) 1 calc PR A 1 C16A C -0.0013(16) 0.677(2) 0.7410(16) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 H16A H 0.0031 0.7352 0.7304 0.177 Uiso 0.481(12) 1 calc PR A 1 C17A C 0.0168(15) 0.603(3) 0.7268(15) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 H17A H 0.0336 0.6098 0.7065 0.177 Uiso 0.481(12) 1 calc PR A 1 C18A C 0.0103(14) 0.518(2) 0.7424(15) 0.148(12) Uiso 0.481(12) 1 d PGD A 1 H18A H 0.0227 0.4670 0.7327 0.177 Uiso 0.481(12) 1 calc PR A 1 P1B P 0.7730(6) 0.3468(12) 0.5682(6) 0.106(6) Uiso 0.370(11) 1 d PD B 2 O1B O 0.7585(12) 0.278(2) 0.5958(11) 0.15(2) Uiso 0.370(11) 1 d PD B 2 C1B C 0.7463(11) 0.446(2) 0.5770(6) 0.15(3) Uiso 0.370(11) 1 d PGD B 2 C2B C 0.7711(10) 0.518(3) 0.5731(15) 0.26(7) Uiso 0.370(11) 1 d PGD B 2 H2B H 0.7967 0.5079 0.5669 0.314 Uiso 0.370(11) 1 calc PR B 2 C3B C 0.7584(13) 0.605(3) 0.578(2) 0.15(3) Uiso 0.370(11) 1 d PGD B 2 H3B H 0.7753 0.6545 0.5756 0.176 Uiso 0.370(11) 1 calc PR B 2 C4B C 0.7209(13) 0.6204(16) 0.5873(14) 0.11(2) Uiso 0.370(11) 1 d PGD B 2 H4B H 0.7122 0.6799 0.5909 0.135 Uiso 0.370(11) 1 calc PR B 2 C5B C 0.6961(9) 0.548(2) 0.5913(11) 0.070(13) Uiso 0.370(11) 1 d PGD B 2 H5B H 0.6705 0.5587 0.5975 0.085 Uiso 0.370(11) 1 calc PR B 2 C6B C 0.7088(11) 0.4613(17) 0.5861(11) 0.069(13) Uiso 0.370(11) 1 d PGD B 2 H6B H 0.6918 0.4120 0.5887 0.083 Uiso 0.370(11) 1 calc PR B 2 C7B C 0.8255(8) 0.355(5) 0.592(2) 0.21(2) Uiso 0.370(11) 1 d PGD B 2 C8B C 0.839(2) 0.336(5) 0.5538(19) 0.21(2) Uiso 0.370(11) 1 d PGD . 2 H8B H 0.8210 0.3103 0.5296 0.250 Uiso 0.370(11) 1 calc PR B 2 C9B C 0.878(2) 0.356(6) 0.551(2) 0.21(2) Uiso 0.370(11) 1 d PGD B 2 H9B H 0.8868 0.3435 0.5251 0.250 Uiso 0.370(11) 1 calc PR B 2 C10B C 0.9037(13) 0.394(6) 0.586(3) 0.21(2) Uiso 0.370(11) 1 d PGD B 2 H10B H 0.9304 0.4074 0.5846 0.250 Uiso 0.370(11) 1 calc PR B 2 C11B C 0.8904(14) 0.412(5) 0.625(3) 0.21(2) Uiso 0.370(11) 1 d PGD B 2 H11B H 0.9081 0.4382 0.6488 0.250 Uiso 0.370(11) 1 calc PR B 2 C12B C 0.8513(15) 0.393(5) 0.6273(19) 0.21(2) Uiso 0.370(11) 1 d PGD B 2 H12B H 0.8423 0.4050 0.6533 0.250 Uiso 0.370(11) 1 calc PR B 2 C13B C 0.7519(8) 0.312(3) 0.5133(8) 0.081(16) Uiso 0.370(11) 1 d PGD . 2 C14B C 0.7554(17) 0.373(3) 0.4808(13) 0.20(5) Uiso 0.370(11) 1 d PGD B 2 H14B H 0.7684 0.4289 0.4883 0.244 Uiso 0.370(11) 1 calc PR B 2 C15B C 0.740(2) 0.352(5) 0.4374(10) 0.15(3) Uiso 0.370(11) 1 d PGD B 2 H15B H 0.7423 0.3941 0.4152 0.182 Uiso 0.370(11) 1 calc PR B 2 C16B C 0.7209(17) 0.271(5) 0.4265(10) 0.25(7) Uiso 0.370(11) 1 d PGD B 2 H16B H 0.7103 0.2566 0.3969 0.303 Uiso 0.370(11) 1 calc PR B 2 C17B C 0.7174(18) 0.210(4) 0.4590(18) 0.17(4) Uiso 0.370(11) 1 d PGD . 2 H17B H 0.7044 0.1539 0.4516 0.198 Uiso 0.370(11) 1 calc PR B 2 C18B C 0.7329(16) 0.230(3) 0.5024(14) 0.20(5) Uiso 0.370(11) 1 d PGD B 2 H18B H 0.7305 0.1887 0.5246 0.237 Uiso 0.370(11) 1 calc PR B 2 P1C P -0.1380(4) 0.0575(9) 0.6405(4) 0.090(4) Uiso 0.480(12) 1 d PD C 3 O1C O -0.1609(12) 0.123(3) 0.6629(14) 0.137(15) Uiso 0.480(12) 1 d PD C 3 C1C C -0.1725(9) -0.015(2) 0.6038(10) 0.097(15) Uiso 0.480(12) 1 d PGD C 3 C2C C -0.1705(8) -0.022(2) 0.5602(10) 0.083(12) Uiso 0.480(12) 1 d PG C 3 H2C H -0.1514 0.0127 0.5491 0.099 Uiso 0.480(12) 1 calc PR C 3 C3C C -0.1963(11) -0.079(2) 0.5327(8) 0.117(19) Uiso 0.480(12) 1 d PG C 3 H3C H -0.1949 -0.0832 0.5029 0.141 Uiso 0.480(12) 1 calc PR C 3 C4C C -0.2242(10) -0.129(2) 0.5489(11) 0.12(2) Uiso 0.480(12) 1 d PG C 3 H4C H -0.2419 -0.1677 0.5302 0.149 Uiso 0.480(12) 1 calc PR C 3 C5C C -0.2263(9) -0.122(2) 0.5926(12) 0.096(15) Uiso 0.480(12) 1 d PG C 3 H5C H -0.2454 -0.1562 0.6036 0.116 Uiso 0.480(12) 1 calc PR C 3 C6C C -0.2004(11) -0.065(3) 0.6200(8) 0.13(2) Uiso 0.480(12) 1 d PG C 3 H6C H -0.2019 -0.0603 0.6498 0.158 Uiso 0.480(12) 1 calc PR C 3 C7C C -0.1031(17) 0.105(4) 0.6113(19) 0.179(15) Uiso 0.480(12) 1 d PGD C 3 C8C C -0.1207(11) 0.161(4) 0.577(2) 0.179(15) Uiso 0.480(12) 1 d PG C 3 H8C H -0.1490 0.1623 0.5680 0.214 Uiso 0.480(12) 1 calc PR C 3 C9C C -0.0971(19) 0.213(4) 0.5560(16) 0.179(15) Uiso 0.480(12) 1 d PG C 3 H9C H -0.1091 0.2510 0.5325 0.214 Uiso 0.480(12) 1 calc PR C 3 C10C C -0.0557(18) 0.211(3) 0.5692(19) 0.179(15) Uiso 0.480(12) 1 d PG C 3 H10C H -0.0396 0.2467 0.5548 0.214 Uiso 0.480(12) 1 calc PR C 3 C11C C -0.0381(11) 0.155(4) 0.603(2) 0.179(15) Uiso 0.480(12) 1 d PG C 3 H11C H -0.0098 0.1536 0.6124 0.214 Uiso 0.480(12) 1 calc PR C 3 C12C C -0.0617(18) 0.103(4) 0.6245(15) 0.179(15) Uiso 0.480(12) 1 d PG C 3 H12C H -0.0497 0.0649 0.6479 0.214 Uiso 0.480(12) 1 calc PR C 3 C13C C -0.1140(11) -0.036(2) 0.6710(13) 0.091(14) Uiso 0.480(12) 1 d PGD C 3 C14C C -0.0792(12) -0.079(3) 0.6665(11) 0.14(2) Uiso 0.480(12) 1 d PG C 3 H14C H -0.0686 -0.0702 0.6412 0.162 Uiso 0.480(12) 1 calc PR C 3 C15C C -0.0599(10) -0.137(2) 0.6991(14) 0.098(15) Uiso 0.480(12) 1 d PG C 3 H15C H -0.0362 -0.1666 0.6960 0.117 Uiso 0.480(12) 1 calc PR C 3 C16C C -0.0754(15) -0.150(3) 0.7362(13) 0.18(3) Uiso 0.480(12) 1 d PG C 3 H16C H -0.0622 -0.1895 0.7585 0.219 Uiso 0.480(12) 1 calc PR C 3 C17C C -0.1102(17) -0.107(4) 0.7407(14) 0.33(8) Uiso 0.480(12) 1 d PG C 3 H17C H -0.1208 -0.1159 0.7660 0.400 Uiso 0.480(12) 1 calc PR C 3 C18C C -0.1295(12) -0.049(3) 0.7081(17) 0.21(4) Uiso 0.480(12) 1 d PG C 3 H18C H -0.1533 -0.0195 0.7112 0.247 Uiso 0.480(12) 1 calc PR C 3 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 C1 0.044(9) 0.040(8) 0.116(16) -0.028(9) -0.020(9) 0.014(7) C2 0.075(11) 0.040(8) 0.058(10) -0.008(7) -0.016(8) 0.008(8) C3 0.036(7) 0.041(7) 0.061(9) -0.015(7) -0.018(7) 0.013(6) C4 0.093(14) 0.035(8) 0.085(13) -0.011(8) -0.049(11) 0.011(8) C5 0.103(16) 0.062(12) 0.098(16) -0.012(11) -0.064(13) 0.018(11) C6 0.042(7) 0.025(6) 0.039(7) -0.003(5) -0.003(6) -0.004(5) C7 0.039(7) 0.019(5) 0.053(8) 0.002(5) 0.002(6) 0.005(5) C8 0.040(7) 0.030(6) 0.044(7) -0.002(5) -0.008(6) 0.004(5) C9 0.058(9) 0.032(7) 0.052(9) -0.001(6) -0.015(7) 0.001(6) C10 0.061(9) 0.025(6) 0.052(8) -0.003(6) -0.004(7) 0.002(6) C11 0.093(14) 0.036(8) 0.083(13) 0.012(8) -0.052(11) -0.008(8) C12 0.086(13) 0.038(8) 0.089(13) 0.019(9) -0.050(11) -0.016(8) C13 0.047(8) 0.026(6) 0.046(8) 0.000(5) 0.004(6) 0.004(5) C14 0.043(8) 0.032(6) 0.046(8) -0.003(6) 0.001(6) -0.001(6) C15 0.059(10) 0.029(7) 0.091(13) 0.015(8) -0.013(9) 0.010(7) C16 0.085(12) 0.035(7) 0.060(10) 0.002(7) -0.001(9) -0.013(8) C17 0.074(11) 0.034(7) 0.061(10) 0.014(7) 0.002(8) 0.013(7) C18 0.062(10) 0.025(6) 0.063(10) 0.012(6) -0.006(8) 0.010(6) C19 0.064(13) 0.086(15) 0.12(2) 0.010(14) 0.006(13) 0.038(11) C20 0.049(9) 0.047(8) 0.071(11) -0.008(8) -0.008(8) 0.008(7) C21 0.075(11) 0.046(9) 0.071(11) -0.022(8) 0.032(9) -0.020(8) C22 0.092(14) 0.052(9) 0.068(11) -0.017(8) 0.035(10) -0.020(9) C23 0.047(8) 0.040(7) 0.041(7) 0.000(6) 0.005(6) 0.004(6) C24 0.048(9) 0.049(8) 0.061(10) -0.017(7) -0.001(7) 0.006(7) C25 0.042(8) 0.052(8) 0.038(7) -0.003(6) 0.000(6) 0.004(6) C26 0.052(8) 0.026(6) 0.036(7) -0.007(5) -0.002(6) 0.006(6) C27 0.039(7) 0.046(7) 0.038(7) -0.006(6) 0.001(6) 0.010(6) C28 0.047(8) 0.033(7) 0.058(9) 0.003(6) 0.011(7) 0.010(6) C29 0.067(11) 0.053(9) 0.061(10) -0.016(8) 0.014(8) 0.001(8) C30 0.067(11) 0.080(13) 0.062(11) -0.022(9) 0.017(9) -0.007(10) C31 0.031(7) 0.046(7) 0.040(7) 0.003(6) -0.001(6) 0.003(6) C32 0.047(8) 0.032(7) 0.053(9) 0.000(6) -0.008(7) 0.007(6) C33 0.069(12) 0.097(15) 0.061(11) -0.018(10) -0.002(9) -0.022(11) C34 0.051(9) 0.043(8) 0.053(9) 0.006(7) 0.002(7) -0.005(7) C35 0.061(10) 0.054(9) 0.070(11) 0.001(8) 0.029(9) 0.006(8) C36 0.097(15) 0.063(11) 0.070(12) 0.019(9) 0.029(11) 0.002(11) I1 0.208(3) 0.0449(8) 0.342(4) -0.0318(14) -0.192(3) -0.0011(11) I2 0.0716(11) 0.382(4) 0.172(2) -0.211(3) -0.0338(12) 0.0620(17) I3 0.0974(10) 0.0349(5) 0.0900(9) 0.0094(5) -0.0085(7) -0.0074(6) I4 0.0801(8) 0.0734(8) 0.0511(6) -0.0006(5) -0.0029(5) 0.0362(6) I5 0.1632(16) 0.0704(9) 0.0699(9) -0.0257(7) 0.0315(9) -0.0440(10) I6 0.1145(12) 0.0442(6) 0.1388(13) 0.0343(7) 0.0808(10) 0.0247(7) N1 0.070(9) 0.043(7) 0.078(10) -0.032(7) -0.037(8) 0.023(7) N2 0.054(7) 0.019(5) 0.055(7) -0.005(5) -0.004(6) 0.011(5) N3 0.045(6) 0.029(5) 0.045(6) -0.005(5) -0.002(5) 0.009(5) N4 0.035(6) 0.032(6) 0.056(7) -0.003(5) -0.004(5) 0.012(5) N5 0.049(7) 0.030(5) 0.055(7) 0.002(5) -0.006(6) 0.011(5) N6 0.054(7) 0.031(6) 0.060(8) 0.002(5) 0.010(6) -0.003(5) N7 0.043(7) 0.044(7) 0.089(11) -0.020(7) -0.016(7) 0.006(6) N8 0.064(8) 0.041(6) 0.036(6) -0.013(5) 0.001(6) -0.001(6) N9 0.045(7) 0.036(6) 0.038(6) 0.004(5) -0.003(5) 0.004(5) N10 0.047(7) 0.040(6) 0.038(6) -0.006(5) -0.004(5) 0.007(5) N11 0.050(7) 0.030(5) 0.035(6) 0.002(4) -0.012(5) 0.008(5) N12 0.067(9) 0.038(6) 0.050(7) 0.001(5) 0.011(6) -0.011(6) Zn1 0.0737(15) 0.0812(16) 0.147(3) -0.0752(17) -0.0617(16) 0.0395(13) Zn2 0.0684(12) 0.0320(8) 0.0403(9) -0.0014(7) -0.0108(8) 0.0123(8) Zn3 0.0923(15) 0.0291(8) 0.0733(13) -0.0021(8) 0.0385(11) -0.0106(9) _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 C1 N1 1.32(2) . ? C1 C2 1.39(2) . ? C2 C3 1.36(2) . ? C3 C4 1.37(2) . ? C3 C6 1.512(17) . ? C4 C5 1.38(2) . ? C5 N1 1.31(3) . ? C6 N4 1.325(16) . ? C6 N2 1.341(16) . ? C7 N3 1.321(16) . ? C7 N2 1.323(17) . ? C7 C8 1.511(17) . ? C8 C9 1.361(19) . ? C8 C12 1.38(2) . ? C9 C10 1.389(19) . ? C10 N5 1.334(18) . ? C11 C12 1.33(2) . ? C11 N5 1.343(19) . ? C13 N4 1.317(17) . ? C13 N3 1.338(17) . ? C13 C14 1.492(18) . ? C14 C15 1.34(2) . ? C14 C18 1.387(19) . ? C15 C16 1.39(2) . ? C16 N6 1.30(2) . ? C17 N6 1.32(2) . ? C17 C18 1.39(2) . ? C19 N7 1.32(3) . ? C19 C33 1.33(3) 8_566 ? C20 C34 1.36(2) 8_566 ? C20 N7 1.36(2) . ? C21 N8 1.29(2) . ? C21 C22 1.37(2) . ? C22 C23 1.38(2) . ? C23 C24 1.37(2) . ? C23 C26 1.467(18) . ? C24 C25 1.40(2) . ? C25 N8 1.348(19) . ? C26 N11 1.304(18) . ? C26 N9 1.379(18) . ? C27 N10 1.318(18) . ? C27 N9 1.336(17) . ? C27 C28 1.47(2) . ? C28 C30 1.36(2) . ? C28 C29 1.38(2) . ? C29 C35 1.41(2) 6_565 ? C30 C36 1.40(3) 6_565 ? C31 N11 1.330(17) . ? C31 N10 1.333(18) . ? C31 C32 1.46(2) . ? C32 C34 1.36(2) . ? C32 C33 1.41(2) . ? C33 C19 1.33(3) 8_465 ? C34 C20 1.36(2) 8_465 ? C35 N12 1.32(2) . ? C35 C29 1.41(2) 6_566 ? C36 N12 1.33(2) . ? C36 C30 1.40(3) 6_566 ? I1 Zn1 2.519(5) . ? I2 Zn1 2.532(5) . ? I3 Zn2 2.520(2) . ? I4 Zn2 2.529(2) . ? I5 Zn3 2.543(3) . ? I6 Zn3 2.523(3) . ? N1 Zn1 2.045(12) . ? N5 Zn2 2.062(11) . ? N6 Zn3 2.078(11) . ? N7 Zn1 2.038(13) . ? N8 Zn2 2.078(11) . ? N12 Zn3 2.065(13) . ? P1A O1A 1.505(16) . ? P1A C7A 1.793(13) . ? P1A C13A 1.794(12) . ? P1A C1A 1.794(13) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900(12) . ? C2A C3A 1.3900 . ? C3A C4A 1.3900(12) . ? C4A C5A 1.3900(11) . ? C5A C6A 1.3900 . ? C7A C8A 1.3900 . ? C7A C12A 1.3900 . ? C8A C9A 1.3900 . ? C9A C10A 1.3900 . ? C10A C11A 1.3900 . ? C11A C12A 1.3900 . ? C13A C14A 1.3900 . ? C13A C18A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? C16A C17A 1.3900 . ? C17A C18A 1.3900 . ? P1B O1B 1.489(16) . ? P1B C1B 1.793(12) . ? P1B C7B 1.799(12) . ? P1B C13B 1.801(12) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? C7B C8B 1.3900 . ? C7B C12B 1.3900 . ? C8B C9B 1.3900 . ? C8B C17B 2.00(8) 7_656 ? C9B C10B 1.3900 . ? C10B C11B 1.3900 . ? C11B C12B 1.3900 . ? C13B C14B 1.3900 . ? C13B C18B 1.3900 . ? C13B C13B 2.02(6) 7_656 ? C14B C15B 1.3900 . ? C15B C16B 1.3900 . ? C16B C17B 1.3900 . ? C17B C18B 1.3900 . ? C17B C8B 2.00(17) 7_656 ? P1C O1C 1.515(19) . ? P1C C13C 1.790(18) . ? P1C C7C 1.797(19) . ? P1C C1C 1.823(17) . ? C1C C2C 1.3900 . ? C1C C6C 1.3900 . ? C2C C3C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C5C C6C 1.3900 . ? C7C C8C 1.3900 . ? C7C C12C 1.3900 . ? C8C C9C 1.3900 . ? C9C C10C 1.3900 . ? C10C C11C 1.3900 . ? C11C C12C 1.3900 . ? C13C C14C 1.3900 . ? C13C C18C 1.3900 . ? C14C C15C 1.3900 . ? C15C C16C 1.3900 . ? C16C C17C 1.3900 . ? C17C C18C 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 123.6(16) . . ? C3 C2 C1 118.1(16) . . ? C2 C3 C4 119.1(14) . . ? C2 C3 C6 120.9(13) . . ? C4 C3 C6 119.9(14) . . ? C3 C4 C5 117.8(17) . . ? N1 C5 C4 124.4(18) . . ? N4 C6 N2 126.4(12) . . ? N4 C6 C3 118.7(12) . . ? N2 C6 C3 114.8(11) . . ? N3 C7 N2 126.0(12) . . ? N3 C7 C8 116.8(11) . . ? N2 C7 C8 116.9(11) . . ? C9 C8 C12 117.9(13) . . ? C9 C8 C7 122.0(12) . . ? C12 C8 C7 120.2(12) . . ? C8 C9 C10 120.1(13) . . ? N5 C10 C9 121.5(13) . . ? C12 C11 N5 124.8(15) . . ? C11 C12 C8 119.2(15) . . ? N4 C13 N3 126.0(12) . . ? N4 C13 C14 118.7(12) . . ? N3 C13 C14 115.2(12) . . ? C15 C14 C18 116.7(13) . . ? C15 C14 C13 121.6(13) . . ? C18 C14 C13 121.4(12) . . ? C14 C15 C16 121.8(14) . . ? N6 C16 C15 121.5(16) . . ? N6 C17 C18 122.9(14) . . ? C17 C18 C14 118.7(14) . . ? N7 C19 C33 127(2) . 8_566 ? C34 C20 N7 121.4(18) 8_566 . ? N8 C21 C22 123.3(16) . . ? C21 C22 C23 120.8(16) . . ? C24 C23 C22 116.1(14) . . ? C24 C23 C26 120.5(14) . . ? C22 C23 C26 123.4(14) . . ? C23 C24 C25 120.1(15) . . ? N8 C25 C24 121.3(14) . . ? N11 C26 N9 124.9(11) . . ? N11 C26 C23 118.7(13) . . ? N9 C26 C23 116.3(12) . . ? N10 C27 N9 126.5(13) . . ? N10 C27 C28 117.0(12) . . ? N9 C27 C28 116.4(13) . . ? C30 C28 C29 117.2(15) . . ? C30 C28 C27 122.0(15) . . ? C29 C28 C27 120.7(14) . . ? C28 C29 C35 120.1(15) . 6_565 ? C28 C30 C36 120.6(18) . 6_565 ? N11 C31 N10 125.1(13) . . ? N11 C31 C32 117.6(13) . . ? N10 C31 C32 117.2(13) . . ? C34 C32 C33 116.3(15) . . ? C34 C32 C31 123.0(13) . . ? C33 C32 C31 120.6(16) . . ? C19 C33 C32 118(2) 8_465 . ? C20 C34 C32 121.9(16) 8_465 . ? N12 C35 C29 121.5(16) . 6_566 ? N12 C36 C30 121.7(17) . 6_566 ? C5 N1 C1 116.8(14) . . ? C5 N1 Zn1 120.8(12) . . ? C1 N1 Zn1 122.4(12) . . ? C7 N2 C6 113.4(11) . . ? C7 N3 C13 114.2(11) . . ? C13 N4 C6 113.6(11) . . ? C10 N5 C11 116.6(12) . . ? C10 N5 Zn2 122.4(9) . . ? C11 N5 Zn2 120.3(10) . . ? C16 N6 C17 118.3(13) . . ? C16 N6 Zn3 118.7(10) . . ? C17 N6 Zn3 123.0(10) . . ? C19 N7 C20 115.5(16) . . ? C19 N7 Zn1 120.7(13) . . ? C20 N7 Zn1 123.7(14) . . ? C21 N8 C25 118.3(12) . . ? C21 N8 Zn2 120.4(11) . . ? C25 N8 Zn2 120.9(10) . . ? C27 N9 C26 112.9(12) . . ? C27 N10 C31 114.7(12) . . ? C26 N11 C31 115.7(12) . . ? C35 N12 C36 118.7(15) . . ? C35 N12 Zn3 122.8(12) . . ? C36 N12 Zn3 118.5(11) . . ? N7 Zn1 N1 99.6(5) . . ? N7 Zn1 I1 107.8(5) . . ? N1 Zn1 I1 107.2(5) . . ? N7 Zn1 I2 107.8(5) . . ? N1 Zn1 I2 108.1(6) . . ? I1 Zn1 I2 123.63(15) . . ? N5 Zn2 N8 97.3(5) . . ? N5 Zn2 I3 108.4(4) . . ? N8 Zn2 I3 106.8(4) . . ? N5 Zn2 I4 104.2(4) . . ? N8 Zn2 I4 109.4(4) . . ? I3 Zn2 I4 126.72(8) . . ? N12 Zn3 N6 102.1(5) . . ? N12 Zn3 I6 105.3(4) . . ? N6 Zn3 I6 110.2(4) . . ? N12 Zn3 I5 109.7(4) . . ? N6 Zn3 I5 105.3(4) . . ? I6 Zn3 I5 122.31(10) . . ? O1A P1A C7A 98.6(19) . . ? O1A P1A C13A 105(2) . . ? C7A P1A C13A 128(3) . . ? O1A P1A C1A 97(2) . . ? C7A P1A C1A 114(3) . . ? C13A P1A C1A 108.8(19) . . ? C2A C1A C6A 120.0 . . ? C2A C1A P1A 103(3) . . ? C6A C1A P1A 137(3) . . ? C1A C2A C3A 120.0 . . ? C2A C3A C4A 120.00(9) . . ? C5A C4A C3A 120.0 . . ? C6A C5A C4A 120.00(6) . . ? C5A C6A C1A 120.00(7) . . ? C8A C7A C12A 120.0 . . ? C8A C7A P1A 97(5) . . ? C12A C7A P1A 143(5) . . ? C7A C8A C9A 120.00(6) . . ? C10A C9A C8A 120.0 . . ? C9A C10A C11A 120.0 . . ? C12A C11A C10A 120.0 . . ? C11A C12A C7A 120.0 . . ? C14A C13A C18A 120.0 . . ? C14A C13A P1A 116(2) . . ? C18A C13A P1A 124(2) . . ? C15A C14A C13A 120.0 . . ? C14A C15A C16A 120.0 . . ? C15A C16A C17A 120.0 . . ? C16A C17A C18A 120.0 . . ? C17A C18A C13A 120.0 . . ? O1B P1B C1B 103.5(11) . . ? O1B P1B C7B 103.2(12) . . ? C1B P1B C7B 112(3) . . ? O1B P1B C13B 104.1(11) . . ? C1B P1B C13B 105.5(12) . . ? C7B P1B C13B 126(3) . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1B 107(3) . . ? C6B C1B P1B 133(3) . . ? C1B C2B C3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C3B C4B C5B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? C8B C7B C12B 120.0 . . ? C8B C7B P1B 96(5) . . ? C12B C7B P1B 141(5) . . ? C9B C8B C7B 120.0 . . ? C9B C8B C17B 163(4) . 7_656 ? C7B C8B C17B 77(4) . 7_656 ? C8B C9B C10B 120.0 . . ? C9B C10B C11B 120.0 . . ? C12B C11B C10B 120.0 . . ? C11B C12B C7B 120.0 . . ? C14B C13B C18B 120.0 . . ? C14B C13B P1B 116(2) . . ? C18B C13B P1B 124(2) . . ? C14B C13B C13B 108(2) . 7_656 ? C18B C13B C13B 27(3) . 7_656 ? P1B C13B C13B 129(3) . 7_656 ? C15B C14B C13B 120.0 . . ? C14B C15B C16B 120.0 . . ? C17B C16B C15B 120.0 . . ? C18B C17B C16B 120.0 . . ? C18B C17B C8B 115(10) . 7_656 ? C16B C17B C8B 108(10) . 7_656 ? C17B C18B C13B 120.0 . . ? O1C P1C C13C 118(2) . . ? O1C P1C C7C 116(3) . . ? C13C P1C C7C 108(3) . . ? O1C P1C C1C 110(2) . . ? C13C P1C C1C 92.5(19) . . ? C7C P1C C1C 109(2) . . ? C2C C1C C6C 120.0 . . ? C2C C1C P1C 120(2) . . ? C6C C1C P1C 120(2) . . ? C1C C2C C3C 120.0 . . ? C2C C3C C4C 120.0 . . ? C5C C4C C3C 120.0 . . ? C4C C5C C6C 120.0 . . ? C5C C6C C1C 120.0 . . ? C8C C7C C12C 120.0 . . ? C8C C7C P1C 114(4) . . ? C12C C7C P1C 125(4) . . ? C7C C8C C9C 120.0 . . ? C8C C9C C10C 120.0 . . ? C11C C10C C9C 120.0 . . ? C10C C11C C12C 120.0 . . ? C11C C12C C7C 120.0 . . ? C14C C13C C18C 120.0 . . ? C14C C13C P1C 128(3) . . ? C18C C13C P1C 110(3) . . ? C15C C14C C13C 120.0 . . ? C14C C15C C16C 120.0 . . ? C15C C16C C17C 120.0 . . ? C16C C17C C18C 120.0 . . ? C17C C18C C13C 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 4(3) . . . . ? C1 C2 C3 C4 -5(3) . . . . ? C1 C2 C3 C6 176.2(16) . . . . ? C2 C3 C4 C5 3(3) . . . . ? C6 C3 C4 C5 -178(2) . . . . ? C3 C4 C5 N1 0(4) . . . . ? C2 C3 C6 N4 174.3(16) . . . . ? C4 C3 C6 N4 -5(2) . . . . ? C2 C3 C6 N2 -7(2) . . . . ? C4 C3 C6 N2 174.3(17) . . . . ? N3 C7 C8 C9 -176.0(15) . . . . ? N2 C7 C8 C9 -2(2) . . . . ? N3 C7 C8 C12 3(2) . . . . ? N2 C7 C8 C12 177.6(17) . . . . ? C12 C8 C9 C10 1(3) . . . . ? C7 C8 C9 C10 -179.3(14) . . . . ? C8 C9 C10 N5 0(3) . . . . ? N5 C11 C12 C8 5(4) . . . . ? C9 C8 C12 C11 -4(3) . . . . ? C7 C8 C12 C11 177(2) . . . . ? N4 C13 C14 C15 175.6(16) . . . . ? N3 C13 C14 C15 -1(2) . . . . ? N4 C13 C14 C18 -11(2) . . . . ? N3 C13 C14 C18 171.7(14) . . . . ? C18 C14 C15 C16 0(3) . . . . ? C13 C14 C15 C16 173.4(17) . . . . ? C14 C15 C16 N6 0(3) . . . . ? N6 C17 C18 C14 0(3) . . . . ? C15 C14 C18 C17 0(2) . . . . ? C13 C14 C18 C17 -173.5(15) . . . . ? N8 C21 C22 C23 -1(3) . . . . ? C21 C22 C23 C24 3(3) . . . . ? C21 C22 C23 C26 -178.9(16) . . . . ? C22 C23 C24 C25 -3(2) . . . . ? C26 C23 C24 C25 179.0(13) . . . . ? C23 C24 C25 N8 0(2) . . . . ? C24 C23 C26 N11 -8(2) . . . . ? C22 C23 C26 N11 174.7(15) . . . . ? C24 C23 C26 N9 170.9(13) . . . . ? C22 C23 C26 N9 -7(2) . . . . ? N10 C27 C28 C30 22(2) . . . . ? N9 C27 C28 C30 -156.0(15) . . . . ? N10 C27 C28 C29 -161.9(14) . . . . ? N9 C27 C28 C29 21(2) . . . . ? C30 C28 C29 C35 -3(2) . . . 6_565 ? C27 C28 C29 C35 179.9(15) . . . 6_565 ? C29 C28 C30 C36 4(3) . . . 6_565 ? C27 C28 C30 C36 -179.4(17) . . . 6_565 ? N11 C31 C32 C34 -23.1(19) . . . . ? N10 C31 C32 C34 157.8(13) . . . . ? N11 C31 C32 C33 154.3(15) . . . . ? N10 C31 C32 C33 -25(2) . . . . ? C34 C32 C33 C19 0(3) . . . 8_465 ? C31 C32 C33 C19 -177.2(18) . . . 8_465 ? C33 C32 C34 C20 1(2) . . . 8_465 ? C31 C32 C34 C20 178.6(14) . . . 8_465 ? C4 C5 N1 C1 -1(4) . . . . ? C4 C5 N1 Zn1 177(2) . . . . ? C2 C1 N1 C5 -1(3) . . . . ? C2 C1 N1 Zn1 -178.1(15) . . . . ? N3 C7 N2 C6 -5(2) . . . . ? C8 C7 N2 C6 -178.4(12) . . . . ? N4 C6 N2 C7 5(2) . . . . ? C3 C6 N2 C7 -173.5(13) . . . . ? N2 C7 N3 C13 0(2) . . . . ? C8 C7 N3 C13 173.4(12) . . . . ? N4 C13 N3 C7 6(2) . . . . ? C14 C13 N3 C7 -177.7(12) . . . . ? N3 C13 N4 C6 -5(2) . . . . ? C14 C13 N4 C6 178.4(13) . . . . ? N2 C6 N4 C13 -1(2) . . . . ? C3 C6 N4 C13 178.0(13) . . . . ? C9 C10 N5 C11 1(2) . . . . ? C9 C10 N5 Zn2 170.8(12) . . . . ? C12 C11 N5 C10 -3(3) . . . . ? C12 C11 N5 Zn2 -174(2) . . . . ? C15 C16 N6 C17 0(3) . . . . ? C15 C16 N6 Zn3 179.0(15) . . . . ? C18 C17 N6 C16 0(3) . . . . ? C18 C17 N6 Zn3 -179.1(13) . . . . ? C33 C19 N7 C20 -1(3) 8_566 . . . ? C33 C19 N7 Zn1 -179(2) 8_566 . . . ? C34 C20 N7 C19 -1(2) 8_566 . . . ? C34 C20 N7 Zn1 177.8(11) 8_566 . . . ? C22 C21 N8 C25 -2(3) . . . . ? C22 C21 N8 Zn2 169.9(15) . . . . ? C24 C25 N8 C21 2(2) . . . . ? C24 C25 N8 Zn2 -169.8(11) . . . . ? N10 C27 N9 C26 2.4(19) . . . . ? C28 C27 N9 C26 179.7(11) . . . . ? N11 C26 N9 C27 1.3(18) . . . . ? C23 C26 N9 C27 -177.3(11) . . . . ? N9 C27 N10 C31 -3(2) . . . . ? C28 C27 N10 C31 -179.8(12) . . . . ? N11 C31 N10 C27 -1.0(19) . . . . ? C32 C31 N10 C27 178.0(12) . . . . ? N9 C26 N11 C31 -4.4(18) . . . . ? C23 C26 N11 C31 174.3(11) . . . . ? N10 C31 N11 C26 4.3(19) . . . . ? C32 C31 N11 C26 -174.8(11) . . . . ? C29 C35 N12 C36 3(3) 6_566 . . . ? C29 C35 N12 Zn3 -176.2(12) 6_566 . . . ? C30 C36 N12 C35 -4(3) 6_566 . . . ? C30 C36 N12 Zn3 175.6(15) 6_566 . . . ? C19 N7 Zn1 N1 60.7(17) . . . . ? C20 N7 Zn1 N1 -117.8(13) . . . . ? C19 N7 Zn1 I1 -51.0(16) . . . . ? C20 N7 Zn1 I1 130.5(12) . . . . ? C19 N7 Zn1 I2 173.4(15) . . . . ? C20 N7 Zn1 I2 -5.1(13) . . . . ? C5 N1 Zn1 N7 56(2) . . . . ? C1 N1 Zn1 N7 -126.8(16) . . . . ? C5 N1 Zn1 I1 168.0(18) . . . . ? C1 N1 Zn1 I1 -14.6(17) . . . . ? C5 N1 Zn1 I2 -56.7(19) . . . . ? C1 N1 Zn1 I2 120.7(16) . . . . ? C10 N5 Zn2 N8 148.9(13) . . . . ? C11 N5 Zn2 N8 -41.2(16) . . . . ? C10 N5 Zn2 I3 38.4(13) . . . . ? C11 N5 Zn2 I3 -151.7(15) . . . . ? C10 N5 Zn2 I4 -98.9(12) . . . . ? C11 N5 Zn2 I4 71.0(15) . . . . ? C21 N8 Zn2 N5 -78.7(14) . . . . ? C25 N8 Zn2 N5 93.4(11) . . . . ? C21 N8 Zn2 I3 33.1(14) . . . . ? C25 N8 Zn2 I3 -154.7(10) . . . . ? C21 N8 Zn2 I4 173.4(12) . . . . ? C25 N8 Zn2 I4 -14.5(12) . . . . ? C35 N12 Zn3 N6 -116.5(13) . . . . ? C36 N12 Zn3 N6 64.1(14) . . . . ? C35 N12 Zn3 I6 -1.3(13) . . . . ? C36 N12 Zn3 I6 179.3(12) . . . . ? C35 N12 Zn3 I5 132.1(12) . . . . ? C36 N12 Zn3 I5 -47.2(14) . . . . ? C16 N6 Zn3 N12 -92.4(14) . . . . ? C17 N6 Zn3 N12 86.9(14) . . . . ? C16 N6 Zn3 I6 156.1(12) . . . . ? C17 N6 Zn3 I6 -24.7(14) . . . . ? C16 N6 Zn3 I5 22.3(14) . . . . ? C17 N6 Zn3 I5 -158.5(12) . . . . ? O1A P1A C1A C2A 45(5) . . . . ? C7A P1A C1A C2A -57(5) . . . . ? C13A P1A C1A C2A 154(4) . . . . ? O1A P1A C1A C6A -135(5) . . . . ? C7A P1A C1A C6A 123(5) . . . . ? C13A P1A C1A C6A -26(4) . . . . ? C6A C1A C2A C3A 0.0 . . . . ? P1A C1A C2A C3A -180.0(6) . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C2A C3A C4A C5A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C4A C5A C6A C1A 0.0 . . . . ? C2A C1A C6A C5A 0.0 . . . . ? P1A C1A C6A C5A 180.0(9) . . . . ? O1A P1A C7A C8A 99(3) . . . . ? C13A P1A C7A C8A -18(3) . . . . ? C1A P1A C7A C8A -160(3) . . . . ? O1A P1A C7A C12A -81(3) . . . . ? C13A P1A C7A C12A 162(3) . . . . ? C1A P1A C7A C12A 20(3) . . . . ? C12A C7A C8A C9A 0.0 . . . . ? P1A C7A C8A C9A -179.6(6) . . . . ? C7A C8A C9A C10A 0.0 . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C10A C11A C12A C7A 0.0 . . . . ? C8A C7A C12A C11A 0.0 . . . . ? P1A C7A C12A C11A 179.4(10) . . . . ? O1A P1A C13A C14A 6(3) . . . . ? C7A P1A C13A C14A 120(3) . . . . ? C1A P1A C13A C14A -97(2) . . . . ? O1A P1A C13A C18A -174(3) . . . . ? C7A P1A C13A C18A -60(3) . . . . ? C1A P1A C13A C18A 83(2) . . . . ? C18A C13A C14A C15A 0.0 . . . . ? P1A C13A C14A C15A -180.0(7) . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C14A C15A C16A C17A 0.0 . . . . ? C15A C16A C17A C18A 0.0 . . . . ? C16A C17A C18A C13A 0.0 . . . . ? C14A C13A C18A C17A 0.0 . . . . ? P1A C13A C18A C17A 180.0(7) . . . . ? O1B P1B C1B C2B 149(2) . . . . ? C7B P1B C1B C2B 38(3) . . . . ? C13B P1B C1B C2B -102(2) . . . . ? O1B P1B C1B C6B -31(2) . . . . ? C7B P1B C1B C6B -142(3) . . . . ? C13B P1B C1B C6B 78(2) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? P1B C1B C2B C3B 179.9(6) . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C2B C1B C6B C5B 0.0 . . . . ? P1B C1B C6B C5B -179.9(8) . . . . ? O1B P1B C7B C8B 125(3) . . . . ? C1B P1B C7B C8B -125(3) . . . . ? C13B P1B C7B C8B 6(4) . . . . ? O1B P1B C7B C12B -78(5) . . . . ? C1B P1B C7B C12B 33(6) . . . . ? C13B P1B C7B C12B 164(5) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? P1B C7B C8B C9B 164(4) . . . . ? C12B C7B C8B C17B 177(4) . . . 7_656 ? P1B C7B C8B C17B -19(2) . . . 7_656 ? C7B C8B C9B C10B 0.0 . . . . ? C17B C8B C9B C10B -171(14) 7_656 . . . ? C8B C9B C10B C11B 0.0 . . . . ? C9B C10B C11B C12B 0.0 . . . . ? C10B C11B C12B C7B 0.0 . . . . ? C8B C7B C12B C11B 0.0 . . . . ? P1B C7B C12B C11B -154(6) . . . . ? O1B P1B C13B C14B 170(3) . . . . ? C1B P1B C13B C14B 61(3) . . . . ? C7B P1B C13B C14B -72(4) . . . . ? O1B P1B C13B C18B -10(3) . . . . ? C1B P1B C13B C18B -119(3) . . . . ? C7B P1B C13B C18B 108(4) . . . . ? O1B P1B C13B C13B -44(3) . . . 7_656 ? C1B P1B C13B C13B -152(3) . . . 7_656 ? C7B P1B C13B C13B 74(4) . . . 7_656 ? C18B C13B C14B C15B 0.0 . . . . ? P1B C13B C14B C15B -179.9(7) . . . . ? C13B C13B C14B C15B 27(3) 7_656 . . . ? C13B C14B C15B C16B 0.0 . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C15B C16B C17B C8B 135(12) . . . 7_656 ? C16B C17B C18B C13B 0.0 . . . . ? C8B C17B C18B C13B -131(12) 7_656 . . . ? C14B C13B C18B C17B 0.0 . . . . ? P1B C13B C18B C17B 179.8(7) . . . . ? C13B C13B C18B C17B -69(4) 7_656 . . . ? O1C P1C C1C C2C 125(3) . . . . ? C13C P1C C1C C2C -113(3) . . . . ? C7C P1C C1C C2C -4(3) . . . . ? O1C P1C C1C C6C -56(3) . . . . ? C13C P1C C1C C6C 65(2) . . . . ? C7C P1C C1C C6C 175(3) . . . . ? C6C C1C C2C C3C 0.0 . . . . ? P1C C1C C2C C3C 178(3) . . . . ? C1C C2C C3C C4C 0.0 . . . . ? C2C C3C C4C C5C 0.0 . . . . ? C3C C4C C5C C6C 0.0 . . . . ? C4C C5C C6C C1C 0.0 . . . . ? C2C C1C C6C C5C 0.0 . . . . ? P1C C1C C6C C5C -178(3) . . . . ? O1C P1C C7C C8C -62(4) . . . . ? C13C P1C C7C C8C 162(3) . . . . ? C1C P1C C7C C8C 63(3) . . . . ? O1C P1C C7C C12C 107(4) . . . . ? C13C P1C C7C C12C -29(4) . . . . ? C1C P1C C7C C12C -128(3) . . . . ? C12C C7C C8C C9C 0.0 . . . . ? P1C C7C C8C C9C 170(4) . . . . ? C7C C8C C9C C10C 0.0 . . . . ? C8C C9C C10C C11C 0.0 . . . . ? C9C C10C C11C C12C 0.0 . . . . ? C10C C11C C12C C7C 0.0 . . . . ? C8C C7C C12C C11C 0.0 . . . . ? P1C C7C C12C C11C -168(5) . . . . ? O1C P1C C13C C14C -149(3) . . . . ? C7C P1C C13C C14C -14(4) . . . . ? C1C P1C C13C C14C 97(3) . . . . ? O1C P1C C13C C18C 17(3) . . . . ? C7C P1C C13C C18C 152(3) . . . . ? C1C P1C C13C C18C -97(3) . . . . ? C18C C13C C14C C15C 0.0 . . . . ? P1C C13C C14C C15C 165(3) . . . . ? C13C C14C C15C C16C 0.0 . . . . ? C14C C15C C16C C17C 0.0 . . . . ? C15C C16C C17C C18C 0.0 . . . . ? C16C C17C C18C C13C 0.0 . . . . ? C14C C13C C18C C17C 0.0 . . . . ? P1C C13C C18C C17C -168(3) . . . . ? _diffrn_measured_fraction_theta_max 0.923 _diffrn_reflns_theta_full 28.76 _diffrn_measured_fraction_theta_full 0.923 _refine_diff_density_max 4.657 _refine_diff_density_min -3.558 _refine_diff_density_rms 0.233 #==END