# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;Rational design of supramolecular chirality in porphyrin assemblies: the halogen bond case ; _publ_contact_author_name 'Prof. Israel Goldberg' _publ_contact_author_email GOLDBERG@POST.TAU.AC.IL loop_ _publ_author_name I.Goldberg S.Lipstman S.Muniappan # Attachment 'ChemComm-cifs.txt' data_Compound-1 _database_code_depnum_ccdc_archive 'CCDC 662252' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H26 I3 N5, 2(C6 H5 N O2)' _chemical_formula_sum 'C55 H36 I3 N7 O4' _chemical_formula_weight 1239.61 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' I I -0.4742 1.8119 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 10.6814(3) _cell_length_b 11.1396(3) _cell_length_c 11.4818(4) _cell_angle_alpha 103.6349(11) _cell_angle_beta 93.4413(12) _cell_angle_gamma 110.096(2) _cell_volume 1231.87(6) _cell_formula_units_Z 1 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 4593 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 28.25 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.671 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 606 _exptl_absorpt_coefficient_mu 1.957 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5474 _exptl_absorpt_correction_T_max 0.7578 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. \f & \w scans' _diffrn_detector_area_resol_mean 12.8 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13768 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_sigmaI/netI 0.0717 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.25 _reflns_number_total 9381 _reflns_number_gt 7890 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement Denzo _computing_data_reduction 'Denzo & Scalepack' _computing_structure_solution SIR-92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The refined structural model represents a 1:1 racemic twin. ; _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^)+(0.0341P)^2^+0.7550P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(1) _refine_ls_number_reflns 9381 _refine_ls_number_parameters 622 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.0926 _refine_ls_wR_factor_gt 0.0843 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3171(6) 0.6247(6) -0.1473(6) 0.0239(14) Uani 1 1 d . . . C2 C 0.4337(5) 0.6975(6) -0.1956(6) 0.0222(14) Uani 1 1 d . . . H2 H 0.4325 0.7261 -0.2672 0.027 Uiso 1 1 calc R . . C3 C -0.4516(6) 0.2536(6) 0.0941(6) 0.0292(15) Uani 1 1 d . . . H3 H -0.5034 0.3018 0.1315 0.035 Uiso 1 1 calc R . . C4 C 0.4988(6) 0.6598(6) -0.0212(6) 0.0225(14) Uani 1 1 d . . . C5 C 0.5838(6) 0.6615(6) 0.0794(6) 0.0228(14) Uani 1 1 d . . . C6 C 0.5444(6) 0.6047(6) 0.1724(6) 0.0236(15) Uani 1 1 d . . . C7 C 0.6367(6) 0.6074(6) 0.2725(6) 0.0227(14) Uani 1 1 d . . . H7 H 0.7317 0.6534 0.2884 0.027 Uiso 1 1 calc R . . C8 C 0.5626(6) 0.5329(7) 0.3380(6) 0.0215(14) Uani 1 1 d . . . H8 H 0.5957 0.5159 0.4086 0.026 Uiso 1 1 calc R . . C9 C 0.4241(6) 0.4835(6) 0.2823(6) 0.0204(13) Uani 1 1 d . . . C10 C 0.3120(5) 0.3947(6) 0.3178(5) 0.0197(12) Uani 1 1 d . . . C11 C 0.1803(6) 0.3479(6) 0.2593(6) 0.0194(14) Uani 1 1 d . . . C12 C 0.0626(6) 0.2674(6) 0.3024(6) 0.0231(14) Uani 1 1 d . . . H12 H 0.0635 0.2335 0.3709 0.028 Uiso 1 1 calc R . . C13 C -0.0470(6) 0.2502(6) 0.2269(6) 0.0230(15) Uani 1 1 d . . . H13 H -0.1378 0.2019 0.2329 0.028 Uiso 1 1 calc R . . C14 C -0.0035(6) 0.3175(6) 0.1354(6) 0.0196(13) Uani 1 1 d . . . C15 C -0.0897(6) 0.3196(6) 0.0401(5) 0.0207(13) Uani 1 1 d . . . C16 C -0.0503(6) 0.3825(6) -0.0507(6) 0.0222(13) Uani 1 1 d . . . C17 C -0.1412(6) 0.3817(6) -0.1490(6) 0.0249(14) Uani 1 1 d . . . H17 H -0.2365 0.3375 -0.1633 0.030 Uiso 1 1 calc R . . C18 C -0.0674(6) 0.4550(7) -0.2179(6) 0.0256(15) Uani 1 1 d . . . H18 H -0.1007 0.4727 -0.2880 0.031 Uiso 1 1 calc R . . C19 C 0.0723(6) 0.5007(6) -0.1627(6) 0.0233(13) Uani 1 1 d . . . C20 C 0.1820(6) 0.5803(6) -0.2052(6) 0.0198(13) Uani 1 1 d . . . N21 N 0.3611(5) 0.6036(5) -0.0428(5) 0.0233(12) Uani 1 1 d . . . H21 H 0.3096 0.5611 0.0029 0.028 Uiso 0.50 1 calc PR . . N22 N 0.4168(5) 0.5303(5) 0.1831(5) 0.0225(12) Uani 1 1 d . . . H22 H 0.3426 0.5150 0.1348 0.027 Uiso 0.50 1 calc PR . . N23 N 0.1350(5) 0.3764(5) 0.1586(5) 0.0220(11) Uani 1 1 d . . . H23 H 0.1860 0.4242 0.1160 0.026 Uiso 0.50 1 calc PR . . N24 N 0.0797(5) 0.4558(5) -0.0623(5) 0.0237(13) Uani 1 1 d . . . H24 H 0.1538 0.4709 -0.0140 0.028 Uiso 0.50 1 calc PR . . C25 C 0.7329(6) 0.7316(7) 0.0802(6) 0.0238(14) Uani 1 1 d . . . C26 C 0.8064(6) 0.6641(8) 0.0158(7) 0.0335(18) Uani 1 1 d . . . H26 H 0.7638 0.5732 -0.0283 0.040 Uiso 1 1 calc R . . C27 C 0.9413(6) 0.7309(7) 0.0172(7) 0.0349(17) Uani 1 1 d . . . H27 H 0.9898 0.6831 -0.0269 0.042 Uiso 1 1 calc R . . N28 N 1.0088(5) 0.8584(5) 0.0761(5) 0.0283(13) Uani 1 1 d . . . C29 C 0.9383(7) 0.9205(7) 0.1392(9) 0.051(2) Uani 1 1 d . . . H29 H 0.9844 1.0108 0.1837 0.062 Uiso 1 1 calc R . . C30 C 0.8026(7) 0.8631(7) 0.1448(8) 0.044(2) Uani 1 1 d . . . H30 H 0.7577 0.9129 0.1920 0.053 Uiso 1 1 calc R . . C31 C 0.3410(6) 0.3465(7) 0.4245(6) 0.0217(14) Uani 1 1 d . . . C32 C 0.3173(6) 0.2121(6) 0.4077(6) 0.0266(15) Uani 1 1 d . . . H32 H 0.2817 0.1515 0.3296 0.032 Uiso 1 1 calc R . . C33 C 0.3457(6) 0.1657(7) 0.5059(7) 0.0298(16) Uani 1 1 d . . . H33 H 0.3308 0.0743 0.4945 0.036 Uiso 1 1 calc R . . C34 C 0.3952(6) 0.2542(7) 0.6187(6) 0.0263(15) Uani 1 1 d . . . C35 C 0.4194(7) 0.3869(7) 0.6384(6) 0.0307(16) Uani 1 1 d . . . H35 H 0.4538 0.4460 0.7173 0.037 Uiso 1 1 calc R . . C36 C 0.3929(6) 0.4344(6) 0.5406(6) 0.0241(13) Uani 1 1 d . . . H36 H 0.4101 0.5263 0.5531 0.029 Uiso 1 1 calc R . . C37 C -0.2377(7) 0.2505(7) 0.0379(6) 0.0198(15) Uani 1 1 d . . . C38 C -0.3147(6) 0.3180(6) 0.0923(6) 0.0264(14) Uani 1 1 d . . . H38 H -0.2735 0.4109 0.1295 0.032 Uiso 1 1 calc R . . C39 C 0.5451(6) 0.7166(6) -0.1183(6) 0.0226(14) Uani 1 1 d . . . H39 H 0.6364 0.7596 -0.1269 0.027 Uiso 1 1 calc R . . C40 C -0.5107(5) 0.1182(6) 0.0405(6) 0.0238(14) Uani 1 1 d . . . C41 C -0.4365(6) 0.0484(6) -0.0179(7) 0.0320(16) Uani 1 1 d . . . H41 H -0.4782 -0.0440 -0.0569 0.038 Uiso 1 1 calc R . . C42 C -0.2994(7) 0.1160(7) -0.0187(7) 0.0338(18) Uani 1 1 d . . . H42 H -0.2480 0.0688 -0.0586 0.041 Uiso 1 1 calc R . . C43 C 0.1600(6) 0.6244(6) -0.3147(6) 0.0241(15) Uani 1 1 d . . . C44 C 0.1040(6) 0.5329(7) -0.4263(6) 0.0281(15) Uani 1 1 d . . . H44 H 0.0775 0.4408 -0.4325 0.034 Uiso 1 1 calc R . . C45 C 0.0857(6) 0.5733(7) -0.5298(7) 0.0302(16) Uani 1 1 d . . . H45 H 0.0454 0.5088 -0.6053 0.036 Uiso 1 1 calc R . . C46 C 0.1260(6) 0.7075(7) -0.5231(7) 0.0262(16) Uani 1 1 d . . . C47 C 0.1819(6) 0.8021(6) -0.4106(7) 0.0288(16) Uani 1 1 d . . . H47 H 0.2086 0.8943 -0.4044 0.035 Uiso 1 1 calc R . . C48 C 0.1978(6) 0.7589(6) -0.3082(6) 0.0237(14) Uani 1 1 d . . . H48 H 0.2353 0.8229 -0.2319 0.028 Uiso 1 1 calc R . . I49 I 0.43677(4) 0.18620(4) 0.76782(4) 0.03670(13) Uani 1 1 d . . . I50 I -0.71520(3) 0.01134(4) 0.04938(4) 0.02979(12) Uani 1 1 d . . . I51 I 0.10415(4) 0.76816(5) -0.67944(4) 0.04000(14) Uani 1 1 d . . . C52 C 0.5292(7) 0.9117(9) 0.3851(7) 0.0427(19) Uani 1 1 d . . . H52 H 0.4751 0.8197 0.3571 0.051 Uiso 1 1 calc R . . C53 C 0.5420(10) 0.9949(13) 0.3090(10) 0.065(3) Uani 1 1 d . . . H53 H 0.4946 0.9603 0.2285 0.077 Uiso 1 1 calc R . . C54 C 0.6215(10) 1.1240(13) 0.3501(11) 0.065(3) Uani 1 1 d . . . H54 H 0.6319 1.1783 0.2961 0.078 Uiso 1 1 calc R . . C55 C 0.6884(9) 1.1807(10) 0.4670(11) 0.064(3) Uani 1 1 d . . . H55 H 0.7419 1.2729 0.4941 0.077 Uiso 1 1 calc R . . C56 C 0.6761(8) 1.1003(9) 0.5442(8) 0.048(2) Uani 1 1 d . . . H56 H 0.7212 1.1365 0.6256 0.057 Uiso 1 1 calc R . . C57 C 0.5975(7) 0.9672(7) 0.5017(7) 0.0351(18) Uani 1 1 d . . . N58 N 0.5829(8) 0.8822(9) 0.5828(8) 0.054(2) Uani 1 1 d . . . O59 O 0.6413(6) 0.9331(8) 0.6872(6) 0.072(2) Uani 1 1 d . . . O60 O 0.5069(10) 0.7664(8) 0.5429(8) 0.098(3) Uani 1 1 d . . . C61 C 0.9338(11) 0.9426(14) 0.5782(10) 0.072(3) Uani 1 1 d . . . H61 H 0.8962 0.8891 0.4977 0.086 Uiso 1 1 calc R . . C62 C 1.0071(14) 1.0811(17) 0.6031(14) 0.090(5) Uani 1 1 d . . . H62 H 1.0202 1.1211 0.5381 0.108 Uiso 1 1 calc R . . C63 C 1.0594(12) 1.1580(13) 0.7195(16) 0.087(4) Uani 1 1 d . . . H63 H 1.1084 1.2507 0.7354 0.104 Uiso 1 1 calc R . . C64 C 1.0405(11) 1.1000(12) 0.8124(11) 0.066(3) Uani 1 1 d . . . H64 H 1.0749 1.1535 0.8934 0.079 Uiso 1 1 calc R . . C65 C 0.9729(9) 0.9661(12) 0.7911(10) 0.050(3) Uani 1 1 d . . . H65 H 0.9628 0.9264 0.8563 0.060 Uiso 1 1 calc R . . C66 C 0.9195(8) 0.8895(10) 0.6735(8) 0.051(2) Uani 1 1 d . . . N67 N 0.8474(7) 0.7479(9) 0.6518(8) 0.062(2) Uani 1 1 d . . . O68 O 0.8153(7) 0.6771(9) 0.5482(7) 0.104(3) Uani 1 1 d . . . O69 O 0.8252(7) 0.7031(8) 0.7401(7) 0.0768(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 0.026(3) 0.022(3) 0.021(4) 0.005(3) 0.002(3) 0.007(3) C2 0.012(3) 0.023(3) 0.024(3) 0.007(3) -0.004(2) -0.001(2) C3 0.021(3) 0.026(3) 0.039(4) 0.009(3) 0.005(3) 0.006(3) C4 0.016(3) 0.019(3) 0.025(3) 0.005(3) 0.004(2) -0.002(2) C5 0.014(3) 0.026(3) 0.023(3) 0.001(3) -0.002(2) 0.005(2) C6 0.015(3) 0.022(3) 0.029(4) 0.005(3) 0.001(3) 0.001(2) C7 0.013(3) 0.029(4) 0.020(3) 0.006(3) -0.001(2) 0.001(2) C8 0.014(3) 0.029(4) 0.024(4) 0.009(3) 0.001(2) 0.009(3) C9 0.018(3) 0.023(3) 0.019(3) 0.010(3) 0.000(2) 0.003(2) C10 0.019(3) 0.020(3) 0.022(3) 0.007(3) 0.002(2) 0.009(2) C11 0.014(3) 0.017(3) 0.025(4) 0.007(3) 0.004(2) 0.002(2) C12 0.021(3) 0.023(3) 0.026(4) 0.012(3) 0.003(2) 0.005(3) C13 0.021(3) 0.022(3) 0.018(3) 0.009(3) -0.002(2) -0.002(2) C14 0.014(3) 0.022(3) 0.020(3) 0.004(3) 0.003(2) 0.003(2) C15 0.021(3) 0.023(3) 0.017(3) 0.007(3) 0.002(2) 0.006(2) C16 0.015(3) 0.029(3) 0.023(3) 0.011(3) -0.001(2) 0.006(2) C17 0.016(3) 0.028(3) 0.031(4) 0.009(3) 0.006(2) 0.007(2) C18 0.014(3) 0.039(4) 0.022(4) 0.008(3) -0.001(2) 0.008(3) C19 0.018(3) 0.023(3) 0.029(4) 0.009(3) 0.002(2) 0.006(2) C20 0.018(3) 0.023(3) 0.019(3) 0.007(3) 0.001(2) 0.008(3) N21 0.015(2) 0.022(3) 0.028(3) 0.011(2) -0.001(2) -0.001(2) N22 0.018(2) 0.025(3) 0.023(3) 0.010(2) 0.001(2) 0.005(2) N23 0.015(2) 0.023(3) 0.026(3) 0.012(2) 0.000(2) 0.002(2) N24 0.015(3) 0.024(3) 0.027(3) 0.008(2) 0.001(2) 0.000(2) C25 0.016(3) 0.025(3) 0.032(4) 0.010(3) 0.003(3) 0.007(3) C26 0.018(3) 0.029(4) 0.044(5) -0.005(3) 0.006(3) 0.007(3) C27 0.021(3) 0.039(4) 0.037(4) 0.005(3) 0.008(3) 0.005(3) N28 0.014(2) 0.030(3) 0.035(3) 0.012(3) 0.002(2) 0.000(2) C29 0.029(4) 0.020(4) 0.092(7) 0.001(4) 0.012(4) 0.002(3) C30 0.023(3) 0.027(4) 0.072(6) 0.000(4) 0.008(3) 0.007(3) C31 0.020(3) 0.026(3) 0.021(3) 0.009(3) 0.001(2) 0.009(3) C32 0.023(3) 0.026(3) 0.020(4) 0.003(3) -0.002(2) 0.000(2) C33 0.028(3) 0.028(4) 0.032(4) 0.010(3) -0.001(3) 0.008(3) C34 0.022(3) 0.037(4) 0.021(4) 0.016(3) 0.003(2) 0.006(3) C35 0.033(4) 0.037(4) 0.022(4) 0.012(3) -0.001(3) 0.011(3) C36 0.023(3) 0.022(3) 0.022(3) 0.004(3) 0.001(2) 0.005(2) C37 0.014(3) 0.025(4) 0.023(4) 0.013(3) 0.001(3) 0.006(3) C38 0.021(3) 0.022(3) 0.032(4) 0.004(3) 0.006(3) 0.004(2) C39 0.014(3) 0.014(3) 0.033(4) 0.006(3) 0.003(2) -0.002(2) C40 0.012(3) 0.031(3) 0.024(3) 0.009(3) 0.001(2) 0.001(2) C41 0.020(3) 0.023(3) 0.041(4) -0.002(3) -0.004(3) 0.001(3) C42 0.021(3) 0.029(4) 0.045(5) 0.000(3) 0.006(3) 0.008(3) C43 0.014(3) 0.022(3) 0.031(4) 0.009(3) -0.002(2) 0.001(2) C44 0.023(3) 0.032(4) 0.030(4) 0.015(3) 0.001(3) 0.006(3) C45 0.028(3) 0.033(4) 0.027(4) 0.006(3) 0.001(3) 0.010(3) C46 0.022(3) 0.032(4) 0.028(4) 0.013(3) 0.002(3) 0.011(3) C47 0.027(3) 0.025(3) 0.033(4) 0.013(3) 0.002(3) 0.004(3) C48 0.022(3) 0.025(3) 0.023(4) 0.009(3) -0.002(2) 0.007(2) I49 0.0295(2) 0.0466(3) 0.0322(3) 0.0225(2) -0.00288(19) 0.0053(2) I50 0.0172(2) 0.0394(3) 0.0257(2) 0.0107(2) 0.00049(15) 0.0012(2) I51 0.0443(3) 0.0494(3) 0.0278(3) 0.0198(2) 0.0001(2) 0.0139(2) C52 0.034(4) 0.060(5) 0.038(5) 0.010(4) 0.009(3) 0.025(4) C53 0.050(6) 0.124(10) 0.044(6) 0.044(6) 0.014(4) 0.047(6) C54 0.054(6) 0.106(9) 0.078(8) 0.070(7) 0.037(6) 0.048(6) C55 0.045(5) 0.064(6) 0.093(9) 0.047(6) 0.024(5) 0.014(4) C56 0.041(4) 0.063(5) 0.045(5) 0.023(4) 0.005(3) 0.020(4) C57 0.031(4) 0.045(4) 0.040(5) 0.029(4) 0.014(3) 0.014(3) N58 0.056(5) 0.064(5) 0.062(6) 0.036(5) 0.040(4) 0.029(4) O59 0.058(4) 0.129(6) 0.055(4) 0.061(5) 0.020(3) 0.041(4) O60 0.182(9) 0.047(4) 0.082(6) 0.036(4) 0.077(6) 0.040(5) C61 0.079(7) 0.136(11) 0.044(6) 0.044(7) 0.028(5) 0.077(7) C62 0.097(9) 0.147(13) 0.108(11) 0.090(11) 0.072(9) 0.099(10) C63 0.075(7) 0.089(9) 0.132(13) 0.041(9) 0.046(8) 0.062(7) C64 0.067(7) 0.070(7) 0.086(8) 0.026(6) 0.025(6) 0.050(6) C65 0.041(5) 0.081(8) 0.049(6) 0.021(6) 0.012(4) 0.044(6) C66 0.042(4) 0.085(7) 0.043(5) 0.029(5) 0.012(4) 0.035(5) N67 0.031(4) 0.099(6) 0.056(5) 0.017(5) 0.003(3) 0.026(4) O68 0.047(4) 0.142(7) 0.067(5) -0.011(5) -0.005(3) -0.005(4) O69 0.079(5) 0.102(5) 0.072(5) 0.043(4) 0.012(4) 0.048(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N21 1.363(8) . ? C1 C20 1.417(9) . ? C1 C2 1.455(8) . ? C2 C39 1.363(9) . ? C2 H2 0.9500 . ? C3 C40 1.383(9) . ? C3 C38 1.394(8) . ? C3 H3 0.9500 . ? C4 N21 1.367(7) . ? C4 C5 1.418(9) . ? C4 C39 1.439(9) . ? C5 C6 1.381(9) . ? C5 C25 1.512(8) . ? C6 N22 1.361(7) . ? C6 C7 1.456(9) . ? C7 C8 1.340(9) . ? C7 H7 0.9500 . ? C8 C9 1.435(8) . ? C8 H8 0.9500 . ? C9 N22 1.369(8) . ? C9 C10 1.419(8) . ? C10 C11 1.385(8) . ? C10 C31 1.504(9) . ? C11 N23 1.373(8) . ? C11 C12 1.462(8) . ? C12 C13 1.344(9) . ? C12 H12 0.9500 . ? C13 C14 1.439(8) . ? C13 H13 0.9500 . ? C14 N23 1.377(7) . ? C14 C15 1.396(9) . ? C15 C16 1.396(8) . ? C15 C37 1.498(8) . ? C16 N24 1.381(7) . ? C16 C17 1.441(9) . ? C17 C18 1.361(9) . ? C17 H17 0.9500 . ? C18 C19 1.449(8) . ? C18 H18 0.9500 . ? C19 N24 1.368(8) . ? C19 C20 1.399(8) . ? C20 C43 1.488(9) . ? N21 H21 0.8800 . ? N22 H22 0.8800 . ? N23 H23 0.8800 . ? N24 H24 0.8800 . ? C25 C30 1.387(10) . ? C25 C26 1.393(10) . ? C26 C27 1.373(9) . ? C26 H26 0.9500 . ? C27 N28 1.334(9) . ? C27 H27 0.9500 . ? N28 C29 1.326(9) . ? C29 C30 1.381(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.394(9) . ? C31 C36 1.402(9) . ? C32 C33 1.403(10) . ? C32 H32 0.9500 . ? C33 C34 1.373(10) . ? C33 H33 0.9500 . ? C34 C35 1.369(10) . ? C34 I49 2.111(7) . ? C35 C36 1.402(9) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.383(10) . ? C37 C38 1.378(10) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.387(9) . ? C40 I50 2.120(5) . ? C41 C42 1.399(9) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.383(9) . ? C43 C48 1.393(9) . ? C44 C45 1.392(10) . ? C44 H44 0.9500 . ? C45 C46 1.387(10) . ? C45 H45 0.9500 . ? C46 C47 1.404(10) . ? C46 I51 2.089(7) . ? C47 C48 1.394(9) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C52 C57 1.374(11) . ? C52 C53 1.396(13) . ? C52 H52 0.9500 . ? C53 C54 1.344(15) . ? C53 H53 0.9500 . ? C54 C55 1.373(15) . ? C54 H54 0.9500 . ? C55 C56 1.383(12) . ? C55 H55 0.9500 . ? C56 C57 1.377(11) . ? C56 H56 0.9500 . ? C57 N58 1.456(10) . ? N58 O60 1.221(10) . ? N58 O59 1.223(10) . ? C61 C66 1.354(13) . ? C61 C62 1.417(18) . ? C61 H61 0.9500 . ? C62 C63 1.369(19) . ? C62 H62 0.9500 . ? C63 C64 1.362(17) . ? C63 H63 0.9500 . ? C64 C65 1.368(16) . ? C64 H64 0.9500 . ? C65 C66 1.380(14) . ? C65 H65 0.9500 . ? C66 N67 1.450(12) . ? N67 O68 1.215(10) . ? N67 O69 1.233(10) . ? 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 N21 C1 C20 127.3(5) . . ? N21 C1 C2 108.7(5) . . ? C20 C1 C2 124.0(6) . . ? C39 C2 C1 106.7(6) . . ? C39 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? C40 C3 C38 118.8(6) . . ? C40 C3 H3 120.6 . . ? C38 C3 H3 120.6 . . ? N21 C4 C5 126.1(6) . . ? N21 C4 C39 109.0(5) . . ? C5 C4 C39 124.9(5) . . ? C6 C5 C4 127.0(5) . . ? C6 C5 C25 118.4(6) . . ? C4 C5 C25 114.6(6) . . ? N22 C6 C5 126.9(6) . . ? N22 C6 C7 108.3(5) . . ? C5 C6 C7 124.6(5) . . ? C8 C7 C6 107.2(5) . . ? C8 C7 H7 126.4 . . ? C6 C7 H7 126.4 . . ? C7 C8 C9 107.7(6) . . ? C7 C8 H8 126.2 . . ? C9 C8 H8 126.2 . . ? N22 C9 C10 124.3(5) . . ? N22 C9 C8 108.8(5) . . ? C10 C9 C8 126.8(6) . . ? C11 C10 C9 124.5(6) . . ? C11 C10 C31 118.7(5) . . ? C9 C10 C31 116.8(5) . . ? N23 C11 C10 127.2(5) . . ? N23 C11 C12 107.8(5) . . ? C10 C11 C12 124.8(6) . . ? C13 C12 C11 107.2(6) . . ? C13 C12 H12 126.4 . . ? C11 C12 H12 126.4 . . ? C12 C13 C14 108.4(5) . . ? C12 C13 H13 125.8 . . ? C14 C13 H13 125.8 . . ? N23 C14 C15 127.2(5) . . ? N23 C14 C13 108.1(5) . . ? C15 C14 C13 124.7(5) . . ? C14 C15 C16 125.9(5) . . ? C14 C15 C37 116.4(5) . . ? C16 C15 C37 117.7(5) . . ? N24 C16 C15 126.9(5) . . ? N24 C16 C17 108.3(5) . . ? C15 C16 C17 124.8(5) . . ? C18 C17 C16 108.3(5) . . ? C18 C17 H17 125.8 . . ? C16 C17 H17 125.8 . . ? C17 C18 C19 106.2(6) . . ? C17 C18 H18 126.9 . . ? C19 C18 H18 126.9 . . ? N24 C19 C20 125.6(5) . . ? N24 C19 C18 109.7(5) . . ? C20 C19 C18 124.8(6) . . ? C19 C20 C1 123.0(6) . . ? C19 C20 C43 120.3(5) . . ? C1 C20 C43 116.7(5) . . ? C1 N21 C4 108.2(5) . . ? C1 N21 H21 125.9 . . ? C4 N21 H21 125.9 . . ? C6 N22 C9 107.9(5) . . ? C6 N22 H22 126.0 . . ? C9 N22 H22 126.0 . . ? C11 N23 C14 108.5(5) . . ? C11 N23 H23 125.8 . . ? C14 N23 H23 125.8 . . ? C19 N24 C16 107.5(5) . . ? C19 N24 H24 126.2 . . ? C16 N24 H24 126.2 . . ? C30 C25 C26 117.2(6) . . ? C30 C25 C5 122.4(6) . . ? C26 C25 C5 120.4(6) . . ? C27 C26 C25 119.0(7) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? N28 C27 C26 124.5(7) . . ? N28 C27 H27 117.8 . . ? C26 C27 H27 117.8 . . ? C29 N28 C27 115.9(5) . . ? N28 C29 C30 124.6(7) . . ? N28 C29 H29 117.7 . . ? C30 C29 H29 117.7 . . ? C29 C30 C25 118.8(7) . . ? C29 C30 H30 120.6 . . ? C25 C30 H30 120.6 . . ? C32 C31 C36 119.1(6) . . ? C32 C31 C10 119.5(6) . . ? C36 C31 C10 121.4(6) . . ? C31 C32 C33 120.2(6) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C34 C33 C32 119.2(7) . . ? C34 C33 H33 120.4 . . ? C32 C33 H33 120.4 . . ? C35 C34 C33 122.1(7) . . ? C35 C34 I49 118.2(5) . . ? C33 C34 I49 119.7(5) . . ? C34 C35 C36 119.2(6) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C31 C36 C35 120.2(6) . . ? C31 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C42 C37 C38 118.7(6) . . ? C42 C37 C15 120.0(7) . . ? C38 C37 C15 121.3(6) . . ? C37 C38 C3 121.7(6) . . ? C37 C38 H38 119.2 . . ? C3 C38 H38 119.2 . . ? C2 C39 C4 107.3(5) . . ? C2 C39 H39 126.3 . . ? C4 C39 H39 126.3 . . ? C41 C40 C3 120.7(5) . . ? C41 C40 I50 118.3(4) . . ? C3 C40 I50 120.9(5) . . ? C40 C41 C42 119.1(6) . . ? C40 C41 H41 120.4 . . ? C42 C41 H41 120.4 . . ? C37 C42 C41 120.9(7) . . ? C37 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C44 C43 C48 118.2(6) . . ? C44 C43 C20 120.7(6) . . ? C48 C43 C20 121.0(6) . . ? C43 C44 C45 121.2(7) . . ? C43 C44 H44 119.4 . . ? C45 C44 H44 119.4 . . ? C46 C45 C44 120.3(7) . . ? C46 C45 H45 119.9 . . ? C44 C45 H45 119.9 . . ? C45 C46 C47 119.5(7) . . ? C45 C46 I51 120.2(5) . . ? C47 C46 I51 120.2(5) . . ? C48 C47 C46 119.0(6) . . ? C48 C47 H47 120.5 . . ? C46 C47 H47 120.5 . . ? C43 C48 C47 121.7(6) . . ? C43 C48 H48 119.1 . . ? C47 C48 H48 119.1 . . ? C57 C52 C53 117.8(9) . . ? C57 C52 H52 121.1 . . ? C53 C52 H52 121.1 . . ? C54 C53 C52 119.8(10) . . ? C54 C53 H53 120.1 . . ? C52 C53 H53 120.1 . . ? C53 C54 C55 122.7(9) . . ? C53 C54 H54 118.7 . . ? C55 C54 H54 118.7 . . ? C54 C55 C56 118.4(9) . . ? C54 C55 H55 120.8 . . ? C56 C55 H55 120.8 . . ? C55 C56 C57 119.1(9) . . ? C55 C56 H56 120.4 . . ? C57 C56 H56 120.4 . . ? C52 C57 C56 122.1(7) . . ? C52 C57 N58 118.4(8) . . ? C56 C57 N58 119.5(8) . . ? O60 N58 O59 124.7(9) . . ? O60 N58 C57 117.1(9) . . ? O59 N58 C57 118.0(8) . . ? C66 C61 C62 117.5(11) . . ? C66 C61 H61 121.3 . . ? C62 C61 H61 121.3 . . ? C63 C62 C61 121.0(11) . . ? C63 C62 H62 119.5 . . ? C61 C62 H62 119.5 . . ? C62 C63 C64 119.2(13) . . ? C62 C63 H63 120.4 . . ? C64 C63 H63 120.4 . . ? C63 C64 C65 121.2(12) . . ? C63 C64 H64 119.4 . . ? C65 C64 H64 119.4 . . ? C66 C65 C64 119.1(11) . . ? C66 C65 H65 120.4 . . ? C64 C65 H65 120.4 . . ? C61 C66 C65 121.9(11) . . ? C61 C66 N67 119.2(10) . . ? C65 C66 N67 118.8(9) . . ? O68 N67 O69 122.4(10) . . ? O68 N67 C66 119.3(9) . . ? O69 N67 C66 118.3(8) . . ? # start Validation Reply Form _vrf_PLAT431_Compound-1 ; PROBLEM: Short Inter HL..A Contact I50 .. N28 .. 2.93 Ang. RESPONSE: This represents a specific supramolecular interaction between neighboring porphyrin units. ; _vrf_PLAT111_Compound-1 ; PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry ..... 82 PerFi RESPONSE: All the porphyrin molecules point in the same direction, and the crystal structure cannot be centrosymmetric. ; # end Validation Reply Form _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 1.099 _refine_diff_density_min -1.117 _refine_diff_density_rms 0.121 ########end############################################### data_Compound-2 _database_code_depnum_ccdc_archive 'CCDC 662254' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H29 I3 N6 Zn, C3 H7 N O' _chemical_formula_sum 'C51 H36 I3 N7 O Zn' _chemical_formula_weight 1208.94 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' I I -0.4742 1.8119 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 15.9721(4) _cell_length_b 17.4838(4) _cell_length_c 18.8968(5) _cell_angle_alpha 66.9846(10) _cell_angle_beta 86.9631(11) _cell_angle_gamma 75.2704(10) _cell_volume 4690.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 8593 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.67 _exptl_crystal_description needles _exptl_crystal_colour purple _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.712 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 2.544 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3106 _exptl_absorpt_correction_T_max 0.6302 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Nonius KappaCCD' _diffrn_measurement_method '0.5 deg. \f & \w scans' _diffrn_detector_area_resol_mean 12.8 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39597 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.0874 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.67 _reflns_number_total 29624 _reflns_number_gt 20744 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement Denzo _computing_data_reduction 'Denzo & Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The refined structural model represents a minor racemic twin. There are 4 molecules of the porphyrin complex and 4 molecules of the DMF solvent in the asymmetric unit. The high residual peaks near the iodine atoms are probably due to inadequate absorption corrections. All four porphyrin molecules of the asymmetric unit are oriented in the same direction. Due to the large size of the problem, and relatively low data-to- parameters ratio DELU, ISOR and DFIX retraints were applied in the refinement process. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type userblock _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+1.4163P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.10(2) _refine_ls_number_reflns 29624 _refine_ls_number_parameters 2273 _refine_ls_number_restraints 759 _refine_ls_R_factor_all 0.1009 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1823 _refine_ls_wR_factor_gt 0.1590 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.085 _refine_ls_shift/su_mean 0.005 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.69177(8) 0.55405(8) 0.42006(8) 0.0177(3) Uani 1 1 d . . . C1 C 0.5112(7) 0.5188(7) 0.4550(6) 0.0164(19) Uani 1 1 d U . . C2 C 0.4223(8) 0.5626(7) 0.4540(7) 0.024(2) Uani 1 1 d U . . H2 H 0.3736 0.5399 0.4568 0.029 Uiso 1 1 calc R . . C3 C 0.4206(8) 0.6447(8) 0.4483(7) 0.025(2) Uani 1 1 d U . . H3 H 0.3712 0.6903 0.4444 0.030 Uiso 1 1 calc R . . C4 C 0.5104(7) 0.6454(8) 0.4497(7) 0.022(2) Uani 1 1 d U . . C5 C 0.5366(7) 0.7187(7) 0.4469(6) 0.0173(19) Uani 1 1 d U . . C6 C 0.6239(7) 0.7231(7) 0.4458(7) 0.019(2) Uani 1 1 d U . . C7 C 0.6497(7) 0.7902(7) 0.4562(6) 0.020(2) Uani 1 1 d U . . H7 H 0.6123 0.8395 0.4610 0.023 Uiso 1 1 calc R . . C8 C 0.7428(8) 0.7696(8) 0.4581(7) 0.026(2) Uani 1 1 d U . . H8 H 0.7803 0.8007 0.4652 0.032 Uiso 1 1 calc R . . C9 C 0.7647(7) 0.6921(7) 0.4467(7) 0.025(2) Uani 1 1 d U . . C10 C 0.8519(7) 0.6453(8) 0.4455(7) 0.021(2) Uani 1 1 d U . . C11 C 0.8797(7) 0.5659(8) 0.4365(7) 0.022(2) Uani 1 1 d U . . C12 C 0.9697(8) 0.5198(8) 0.4417(7) 0.026(2) Uani 1 1 d U . . H12 H 1.0191 0.5381 0.4475 0.031 Uiso 1 1 calc R . . C13 C 0.9683(8) 0.4452(9) 0.4366(8) 0.030(3) Uani 1 1 d U . . H13 H 1.0178 0.4006 0.4382 0.036 Uiso 1 1 calc R . . C14 C 0.8802(7) 0.4442(8) 0.4283(7) 0.022(2) Uani 1 1 d U . . C15 C 0.8551(8) 0.3727(8) 0.4280(7) 0.022(2) Uani 1 1 d U . . C16 C 0.7652(7) 0.3651(7) 0.4351(6) 0.0188(19) Uani 1 1 d U . . C17 C 0.7395(8) 0.2923(8) 0.4371(7) 0.024(2) Uani 1 1 d U . . H17 H 0.7758 0.2417 0.4338 0.029 Uiso 1 1 calc R . . C18 C 0.6522(8) 0.3098(7) 0.4448(7) 0.022(2) Uani 1 1 d U . . H18 H 0.6159 0.2731 0.4488 0.026 Uiso 1 1 calc R . . C19 C 0.6253(7) 0.3954(7) 0.4458(6) 0.0158(18) Uani 1 1 d U . . C20 C 0.5411(7) 0.4367(7) 0.4520(6) 0.019(2) Uani 1 1 d U . . N21 N 0.5650(6) 0.5688(6) 0.4522(6) 0.0203(18) Uani 1 1 d U . . N22 N 0.6949(6) 0.6619(6) 0.4401(5) 0.0170(16) Uani 1 1 d U . . N23 N 0.8273(6) 0.5206(6) 0.4296(5) 0.0189(17) Uani 1 1 d U . . N24 N 0.6964(6) 0.4260(6) 0.4395(6) 0.0211(19) Uani 1 1 d U . . C25 C 0.4697(8) 0.7952(8) 0.4410(7) 0.022(2) Uani 1 1 d U . . C26 C 0.4605(8) 0.8757(8) 0.3767(7) 0.024(2) Uani 1 1 d U . . H26 H 0.4997 0.8789 0.3367 0.029 Uiso 1 1 calc R . . C27 C 0.3987(9) 0.9473(8) 0.3706(8) 0.031(3) Uani 1 1 d U . . H27 H 0.3956 0.9992 0.3270 0.037 Uiso 1 1 calc R . . N28 N 0.3408(7) 0.9456(7) 0.4262(6) 0.028(2) Uani 1 1 d U . . C29 C 0.3484(8) 0.8728(8) 0.4854(8) 0.027(2) Uani 1 1 d U . . H29 H 0.3079 0.8727 0.5240 0.032 Uiso 1 1 calc R . . C30 C 0.4078(8) 0.7975(7) 0.4977(7) 0.021(2) Uani 1 1 d U . . H30 H 0.4080 0.7477 0.5428 0.025 Uiso 1 1 calc R . . C31 C 0.9217(7) 0.6859(8) 0.4519(7) 0.024(2) Uani 1 1 d U . . C32 C 0.9379(9) 0.7567(9) 0.3909(8) 0.032(3) Uani 1 1 d U . . H32 H 0.8994 0.7840 0.3465 0.039 Uiso 1 1 calc R . . C33 C 1.0081(8) 0.7883(8) 0.3930(7) 0.025(2) Uani 1 1 d U . . H33 H 1.0217 0.8322 0.3486 0.030 Uiso 1 1 calc R . . C34 C 1.0586(9) 0.7551(9) 0.4609(7) 0.033(3) Uani 1 1 d U . . C35 C 1.0426(9) 0.6879(9) 0.5255(8) 0.034(3) Uani 1 1 d U . . H35 H 1.0767 0.6665 0.5722 0.040 Uiso 1 1 calc R . . C36 C 0.9769(8) 0.6538(9) 0.5200(8) 0.030(3) Uani 1 1 d U . . H36 H 0.9670 0.6065 0.5634 0.036 Uiso 1 1 calc R . . I37 I 1.16632(6) 0.80546(6) 0.46251(6) 0.0392(2) Uani 1 1 d . . . C38 C 0.9226(7) 0.3024(8) 0.4204(7) 0.022(2) Uani 1 1 d U . . C39 C 0.9746(7) 0.3187(8) 0.3583(7) 0.027(3) Uani 1 1 d U . . H39 H 0.9624 0.3744 0.3182 0.032 Uiso 1 1 calc R . . C40 C 1.0456(7) 0.2540(7) 0.3534(6) 0.0154(19) Uani 1 1 d U . . H40 H 1.0815 0.2669 0.3108 0.019 Uiso 1 1 calc R . . C41 C 1.0636(8) 0.1706(7) 0.4110(7) 0.020(2) Uani 1 1 d U . . C42 C 1.0112(9) 0.1560(8) 0.4708(7) 0.027(3) Uani 1 1 d U . . H42 H 1.0214 0.1003 0.5108 0.033 Uiso 1 1 calc R . . C43 C 0.9411(8) 0.2225(8) 0.4748(7) 0.025(2) Uani 1 1 d U . . H43 H 0.9058 0.2099 0.5179 0.029 Uiso 1 1 calc R . . I44 I 1.17512(5) 0.07876(5) 0.40990(5) 0.02523(19) Uani 1 1 d . . . C45 C 0.4711(7) 0.3892(7) 0.4600(7) 0.019(2) Uani 1 1 d U . . C46 C 0.4239(7) 0.3658(8) 0.5254(7) 0.024(2) Uani 1 1 d U . . H46 H 0.4398 0.3752 0.5685 0.029 Uiso 1 1 calc R . . C47 C 0.3563(8) 0.3302(8) 0.5312(7) 0.029(3) Uani 1 1 d U . . H47 H 0.3244 0.3165 0.5765 0.035 Uiso 1 1 calc R . . C48 C 0.3351(7) 0.3143(8) 0.4674(7) 0.026(2) Uani 1 1 d U . . C49 C 0.3797(8) 0.3378(9) 0.3992(8) 0.031(3) Uani 1 1 d U . . H49 H 0.3626 0.3296 0.3559 0.037 Uiso 1 1 calc R . . C50 C 0.4471(8) 0.3722(8) 0.3961(7) 0.024(2) Uani 1 1 d U . . H50 H 0.4793 0.3854 0.3510 0.029 Uiso 1 1 calc R . . I51 I 0.22902(6) 0.26077(6) 0.47285(5) 0.0342(2) Uani 1 1 d . . . N52 N 0.6611(7) 0.6083(6) 0.2991(6) 0.025(2) Uani 1 1 d U . . C53 C 0.5779(8) 0.6251(9) 0.2708(8) 0.036(3) Uani 1 1 d U . . H53 H 0.5331 0.6139 0.3055 0.043 Uiso 1 1 calc R . . C54 C 0.5592(9) 0.6575(12) 0.1937(8) 0.060(5) Uani 1 1 d U . . H54 H 0.5016 0.6661 0.1761 0.071 Uiso 1 1 calc R . . C55 C 0.6184(10) 0.6780(11) 0.1412(8) 0.047(4) Uani 1 1 d U . . H55 H 0.6034 0.7018 0.0876 0.057 Uiso 1 1 calc R . . C56 C 0.7032(10) 0.6628(10) 0.1688(8) 0.043(4) Uani 1 1 d U . . H56 H 0.7484 0.6750 0.1348 0.051 Uiso 1 1 calc R . . C57 C 0.7179(8) 0.6293(9) 0.2478(8) 0.032(3) Uani 1 1 d U . . H57 H 0.7750 0.6207 0.2665 0.038 Uiso 1 1 calc R . . Zn2 Zn 0.46614(8) 0.70962(8) 0.69445(8) 0.0175(3) Uani 1 1 d . . . C58 C 0.2810(8) 0.6872(7) 0.6790(7) 0.0208(12) Uani 1 1 d U . . C59 C 0.1921(8) 0.7272(7) 0.6775(7) 0.0212(12) Uani 1 1 d U . . H59 H 0.1451 0.7042 0.6748 0.025 Uiso 1 1 calc R . . C60 C 0.1860(8) 0.8042(7) 0.6806(6) 0.0212(12) Uani 1 1 d U . . H60 H 0.1340 0.8463 0.6784 0.025 Uiso 1 1 calc R . . C61 C 0.2736(8) 0.8103(8) 0.6881(7) 0.0198(19) Uani 1 1 d U . . C62 C 0.2975(8) 0.8837(7) 0.6874(7) 0.023(2) Uani 1 1 d U . . C63 C 0.3830(7) 0.8938(7) 0.6836(6) 0.0182(12) Uani 1 1 d U . . C64 C 0.4022(8) 0.9681(8) 0.6836(7) 0.026(2) Uani 1 1 d U . . H64 H 0.3624 1.0165 0.6879 0.031 Uiso 1 1 calc R . . C65 C 0.4918(8) 0.9562(7) 0.6758(7) 0.022(2) Uani 1 1 d U . . H65 H 0.5249 0.9951 0.6736 0.026 Uiso 1 1 calc R . . C66 C 0.5232(7) 0.8745(7) 0.6718(6) 0.0178(12) Uani 1 1 d U . . C67 C 0.6114(8) 0.8333(7) 0.6657(7) 0.022(2) Uani 1 1 d U . . C68 C 0.6421(7) 0.7547(7) 0.6613(6) 0.0183(19) Uani 1 1 d U . . C69 C 0.7335(8) 0.7162(8) 0.6588(7) 0.024(2) Uani 1 1 d U . . H69 H 0.7803 0.7418 0.6549 0.029 Uiso 1 1 calc R . . C70 C 0.7379(8) 0.6377(8) 0.6631(7) 0.023(2) Uani 1 1 d U . . H70 H 0.7898 0.5954 0.6655 0.028 Uiso 1 1 calc R . . C71 C 0.6497(7) 0.6266(7) 0.6637(7) 0.021(2) Uani 1 1 d U . . C72 C 0.6296(7) 0.5512(7) 0.6667(6) 0.018(2) Uani 1 1 d U . . C73 C 0.5427(8) 0.5437(7) 0.6677(7) 0.024(2) Uani 1 1 d U . . C74 C 0.5206(8) 0.4670(8) 0.6670(7) 0.026(2) Uani 1 1 d U . . H74 H 0.5594 0.4159 0.6669 0.031 Uiso 1 1 calc R . . C75 C 0.4365(8) 0.4847(8) 0.6666(6) 0.021(2) Uani 1 1 d U . . H75 H 0.4028 0.4470 0.6666 0.025 Uiso 1 1 calc R . . C76 C 0.4014(7) 0.5701(7) 0.6660(7) 0.021(2) Uani 1 1 d U . . C77 C 0.3143(7) 0.6092(7) 0.6687(6) 0.0164(18) Uani 1 1 d U . . N78 N 0.3304(6) 0.7373(6) 0.6838(5) 0.0194(16) Uani 1 1 d U . . N79 N 0.4541(6) 0.8374(6) 0.6778(6) 0.0196(17) Uani 1 1 d U . . N80 N 0.5931(6) 0.7007(6) 0.6637(6) 0.0195(17) Uani 1 1 d U . . N81 N 0.4703(6) 0.6025(6) 0.6691(6) 0.0218(19) Uani 1 1 d U . . C82 C 0.2239(7) 0.9549(8) 0.6930(7) 0.023(2) Uani 1 1 d U . . C83 C 0.1761(8) 0.9378(8) 0.7597(7) 0.027(3) Uani 1 1 d U . . H83 H 0.1897 0.8830 0.8011 0.032 Uiso 1 1 calc R . . C84 C 0.1078(8) 1.0047(8) 0.7623(8) 0.031(3) Uani 1 1 d U . . H84 H 0.0745 0.9950 0.8067 0.037 Uiso 1 1 calc R . . N85 N 0.0874(7) 1.0832(7) 0.7033(6) 0.028(2) Uani 1 1 d U . . C86 C 0.1318(8) 1.0959(8) 0.6414(8) 0.029(3) Uani 1 1 d U . . H86 H 0.1144 1.1496 0.5991 0.035 Uiso 1 1 calc R . . C87 C 0.2046(8) 1.0337(8) 0.6345(7) 0.025(2) Uani 1 1 d U . . H87 H 0.2386 1.0466 0.5905 0.030 Uiso 1 1 calc R . . C88 C 0.6760(7) 0.8857(8) 0.6620(7) 0.022(2) Uani 1 1 d U . . C89 C 0.7179(9) 0.9185(8) 0.5939(7) 0.027(3) Uani 1 1 d U . . H89 H 0.7018 0.9121 0.5492 0.033 Uiso 1 1 calc R . . C90 C 0.7809(8) 0.9592(8) 0.5899(7) 0.029(3) Uani 1 1 d U . . H90 H 0.8058 0.9848 0.5424 0.035 Uiso 1 1 calc R . . C91 C 0.8076(8) 0.9625(8) 0.6562(7) 0.023(2) Uani 1 1 d U . . C92 C 0.7679(10) 0.9336(10) 0.7238(8) 0.042(4) Uani 1 1 d U . . H92 H 0.7854 0.9394 0.7683 0.051 Uiso 1 1 calc R . . C93 C 0.7005(8) 0.8952(9) 0.7254(7) 0.029(3) Uani 1 1 d U . . H93 H 0.6713 0.8753 0.7716 0.034 Uiso 1 1 calc R . . I94 I 0.91314(6) 1.01640(6) 0.65508(5) 0.0348(2) Uani 1 1 d . . . C95 C 0.6997(7) 0.4764(8) 0.6761(7) 0.020(2) Uani 1 1 d U . . C96 C 0.7589(7) 0.4766(7) 0.6154(7) 0.0201(19) Uani 1 1 d U . . H96 H 0.7529 0.5281 0.5707 0.024 Uiso 1 1 calc R . . C97 C 0.8227(8) 0.4062(8) 0.6194(7) 0.024(2) Uani 1 1 d U . . H97 H 0.8592 0.4085 0.5776 0.029 Uiso 1 1 calc R . . C98 C 0.8341(8) 0.3316(8) 0.6845(7) 0.026(2) Uani 1 1 d U . . C99 C 0.7792(8) 0.3284(8) 0.7479(7) 0.028(3) Uani 1 1 d U . . H99 H 0.7890 0.2789 0.7947 0.033 Uiso 1 1 calc R . . C100 C 0.7129(8) 0.3984(8) 0.7386(7) 0.025(2) Uani 1 1 d U . . H100 H 0.6726 0.3935 0.7779 0.030 Uiso 1 1 calc R . . I101 I 0.93448(5) 0.22367(5) 0.69260(5) 0.02324(18) Uani 1 1 d . . . C102 C 0.2506(8) 0.5598(8) 0.6648(7) 0.022(2) Uani 1 1 d U . . C103 C 0.2470(8) 0.5428(7) 0.5982(7) 0.021(2) Uani 1 1 d U . . H103 H 0.2797 0.5666 0.5554 0.025 Uiso 1 1 calc R . . C104 C 0.1951(8) 0.4909(7) 0.5956(7) 0.026(2) Uani 1 1 d U . . H104 H 0.1917 0.4792 0.5509 0.031 Uiso 1 1 calc R . . C105 C 0.1481(9) 0.4561(8) 0.6594(8) 0.032(3) Uani 1 1 d U . . C106 C 0.1475(8) 0.4764(8) 0.7243(8) 0.029(2) Uani 1 1 d U . . H106 H 0.1134 0.4542 0.7665 0.035 Uiso 1 1 calc R . . C107 C 0.1993(8) 0.5308(9) 0.7251(7) 0.029(3) Uani 1 1 d U . . H107 H 0.1985 0.5473 0.7675 0.035 Uiso 1 1 calc R . . I108 I 0.07238(6) 0.37294(6) 0.65844(6) 0.0385(2) Uani 1 1 d . . . N109 N 0.4887(7) 0.6427(7) 0.8159(6) 0.027(2) Uani 1 1 d U . . C110 C 0.5709(9) 0.6067(10) 0.8480(8) 0.043(4) Uani 1 1 d U . . H110 H 0.6183 0.6171 0.8162 0.051 Uiso 1 1 calc R . . C111 C 0.5872(11) 0.5558(13) 0.9249(9) 0.062(5) Uani 1 1 d U . . H111 H 0.6450 0.5324 0.9463 0.074 Uiso 1 1 calc R . . C112 C 0.5208(12) 0.5398(12) 0.9690(9) 0.063(5) Uani 1 1 d U . . H112 H 0.5311 0.5011 1.0214 0.075 Uiso 1 1 calc R . . C113 C 0.4383(11) 0.5788(12) 0.9391(9) 0.056(5) Uani 1 1 d U . . H113 H 0.3905 0.5725 0.9710 0.068 Uiso 1 1 calc R . . C114 C 0.4263(9) 0.6252(9) 0.8651(8) 0.037(3) Uani 1 1 d U . . H114 H 0.3681 0.6485 0.8446 0.045 Uiso 1 1 calc R . . Zn3 Zn 0.68960(8) 0.05107(8) 0.92289(8) 0.0175(3) Uani 1 1 d . . . C115 C 0.7528(8) 0.1918(8) 0.9478(7) 0.022(2) Uani 1 1 d U . . C116 C 0.7245(7) 0.2763(7) 0.9517(6) 0.0190(19) Uani 1 1 d U . . H116 H 0.7590 0.3125 0.9537 0.023 Uiso 1 1 calc R . . C117 C 0.6341(8) 0.2907(8) 0.9519(7) 0.022(2) Uani 1 1 d U . . H117 H 0.5946 0.3405 0.9540 0.026 Uiso 1 1 calc R . . C118 C 0.6113(8) 0.2194(7) 0.9485(6) 0.0188(18) Uani 1 1 d U . . C119 C 0.5278(8) 0.2090(8) 0.9494(7) 0.021(2) Uani 1 1 d U . . C120 C 0.5034(8) 0.1343(8) 0.9542(7) 0.022(2) Uani 1 1 d U . . C121 C 0.4183(8) 0.1229(8) 0.9590(8) 0.028(2) Uani 1 1 d U . . H121 H 0.3672 0.1630 0.9627 0.034 Uiso 1 1 calc R . . C122 C 0.4217(8) 0.0472(8) 0.9576(7) 0.026(2) Uani 1 1 d U . . H122 H 0.3739 0.0246 0.9564 0.031 Uiso 1 1 calc R . . C123 C 0.5137(8) 0.0049(8) 0.9582(7) 0.0230(14) Uani 1 1 d U . . C124 C 0.5472(7) -0.0791(8) 0.9542(6) 0.0158(17) Uani 1 1 d U . . C125 C 0.6344(8) -0.1126(8) 0.9458(7) 0.025(2) Uani 1 1 d U . . C126 C 0.6643(8) -0.1967(8) 0.9439(7) 0.025(2) Uani 1 1 d U . . H126 H 0.6296 -0.2347 0.9472 0.030 Uiso 1 1 calc R . . C127 C 0.7497(7) -0.2113(8) 0.9366(6) 0.021(2) Uani 1 1 d U . . H127 H 0.7877 -0.2613 0.9336 0.025 Uiso 1 1 calc R . . C128 C 0.7738(8) -0.1328(8) 0.9343(7) 0.021(2) Uani 1 1 d U . . C129 C 0.8569(7) -0.1204(7) 0.9274(6) 0.0166(18) Uani 1 1 d U . . C130 C 0.8814(7) -0.0499(7) 0.9272(7) 0.020(2) Uani 1 1 d U . . C131 C 0.9670(8) -0.0454(8) 0.9327(8) 0.026(2) Uani 1 1 d U . . H131 H 1.0178 -0.0872 0.9315 0.031 Uiso 1 1 calc R . . C132 C 0.9643(8) 0.0296(7) 0.9399(6) 0.0189(14) Uani 1 1 d U . . H132 H 1.0129 0.0493 0.9451 0.023 Uiso 1 1 calc R . . C133 C 0.8741(8) 0.0740(8) 0.9381(7) 0.023(2) Uani 1 1 d U . . C134 C 0.8440(8) 0.1502(8) 0.9449(7) 0.022(2) Uani 1 1 d U . . N135 N 0.6842(6) 0.1606(6) 0.9461(5) 0.0204(17) Uani 1 1 d U . . N136 N 0.5628(6) 0.0618(6) 0.9551(6) 0.0240(19) Uani 1 1 d U . . N137 N 0.6988(6) -0.0748(6) 0.9394(6) 0.0217(18) Uani 1 1 d U . . N138 N 0.8241(6) 0.0213(6) 0.9289(5) 0.0187(16) Uani 1 1 d U . . C139 C 0.4551(7) 0.2849(8) 0.9443(7) 0.024(2) Uani 1 1 d U . . C140 C 0.4451(8) 0.3605(8) 0.8757(7) 0.023(2) Uani 1 1 d U . . H140 H 0.4822 0.3631 0.8343 0.028 Uiso 1 1 calc R . . C141 C 0.3775(9) 0.4306(9) 0.8729(8) 0.032(3) Uani 1 1 d U . . H141 H 0.3721 0.4817 0.8279 0.039 Uiso 1 1 calc R . . N142 N 0.3210(7) 0.4341(7) 0.9246(6) 0.027(2) Uani 1 1 d U . . C143 C 0.3315(9) 0.3615(8) 0.9868(8) 0.031(3) Uani 1 1 d U . . H143 H 0.2901 0.3602 1.0250 0.037 Uiso 1 1 calc R . . C144 C 0.3982(8) 0.2867(9) 1.0008(7) 0.029(3) Uani 1 1 d U . . H144 H 0.4038 0.2385 1.0483 0.035 Uiso 1 1 calc R . . C145 C 0.4795(8) -0.1234(8) 0.9611(7) 0.026(2) Uani 1 1 d U . . C146 C 0.4387(8) -0.1571(7) 1.0301(7) 0.022(2) Uani 1 1 d U . . H146 H 0.4583 -0.1538 1.0751 0.027 Uiso 1 1 calc R . . C147 C 0.3713(8) -0.1948(8) 1.0349(8) 0.029(2) Uani 1 1 d U . . H147 H 0.3441 -0.2166 1.0819 0.034 Uiso 1 1 calc R . . C148 C 0.3449(8) -0.1995(9) 0.9686(8) 0.032(3) Uani 1 1 d U . . C149 C 0.3845(8) -0.1712(7) 0.8991(7) 0.023(2) Uani 1 1 d U . . H149 H 0.3668 -0.1782 0.8552 0.028 Uiso 1 1 calc R . . C150 C 0.4507(9) -0.1324(8) 0.8965(7) 0.028(3) Uani 1 1 d U . . H150 H 0.4776 -0.1110 0.8493 0.034 Uiso 1 1 calc R . . I151 I 0.23463(6) -0.24705(7) 0.96939(6) 0.0406(2) Uani 1 1 d . . . C152 C 0.9306(8) -0.1925(7) 0.9230(7) 0.0190(19) Uani 1 1 d U . . C153 C 0.9520(8) -0.2737(8) 0.9858(7) 0.030(3) Uani 1 1 d U . . H153 H 0.9198 -0.2829 1.0308 0.036 Uiso 1 1 calc R . . C154 C 1.0193(7) -0.3396(8) 0.9822(7) 0.026(2) Uani 1 1 d U . . H154 H 1.0309 -0.3945 1.0234 0.031 Uiso 1 1 calc R . . C155 C 1.0721(8) -0.3254(8) 0.9162(7) 0.022(2) Uani 1 1 d U . . C156 C 1.0497(8) -0.2486(8) 0.8587(7) 0.023(2) Uani 1 1 d U . . H156 H 1.0830 -0.2385 0.8142 0.027 Uiso 1 1 calc R . . C157 C 0.9812(8) -0.1830(8) 0.8597(7) 0.022(2) Uani 1 1 d U . . H157 H 0.9682 -0.1301 0.8162 0.026 Uiso 1 1 calc R . . I158 I 1.17623(5) -0.42623(5) 0.91820(5) 0.02234(18) Uani 1 1 d . . . C159 C 0.9047(8) 0.1987(8) 0.9533(7) 0.024(2) Uani 1 1 d U . . C160 C 0.9572(8) 0.2331(8) 0.8960(7) 0.026(2) Uani 1 1 d U . . H160 H 0.9579 0.2209 0.8512 0.031 Uiso 1 1 calc R . . C161 C 1.0094(8) 0.2847(8) 0.8990(7) 0.025(2) Uani 1 1 d U . . H161 H 1.0444 0.3071 0.8576 0.030 Uiso 1 1 calc R . . C162 C 1.0083(9) 0.3023(8) 0.9652(7) 0.029(2) Uani 1 1 d U . . C163 C 0.9591(9) 0.2691(9) 1.0269(8) 0.031(2) Uani 1 1 d U . . H163 H 0.9605 0.2803 1.0721 0.037 Uiso 1 1 calc R . . C164 C 0.9064(8) 0.2178(9) 1.0200(8) 0.035(3) Uani 1 1 d U . . H164 H 0.8711 0.1954 1.0611 0.042 Uiso 1 1 calc R . . I165 I 1.07949(6) 0.38789(6) 0.96429(6) 0.0402(2) Uani 1 1 d . . . N166 N 0.6597(6) 0.1160(7) 0.8010(6) 0.025(2) Uani 1 1 d U . . C167 C 0.7231(8) 0.1330(8) 0.7509(7) 0.027(2) Uani 1 1 d U . . H167 H 0.7820 0.1088 0.7695 0.032 Uiso 1 1 calc R . . C168 C 0.7047(10) 0.1846(10) 0.6736(8) 0.041(3) Uani 1 1 d U . . H168 H 0.7497 0.2014 0.6410 0.049 Uiso 1 1 calc R . . C169 C 0.6180(10) 0.2119(12) 0.6439(8) 0.055(5) Uani 1 1 d U . . H169 H 0.6036 0.2435 0.5904 0.066 Uiso 1 1 calc R . . C170 C 0.5531(11) 0.1902(15) 0.6973(9) 0.082(8) Uani 1 1 d U . . H170 H 0.4936 0.2095 0.6805 0.098 Uiso 1 1 calc R . . C171 C 0.5775(10) 0.1411(12) 0.7733(8) 0.057(5) Uani 1 1 d U . . H171 H 0.5341 0.1242 0.8080 0.068 Uiso 1 1 calc R . . Zn4 Zn 0.46358(8) 0.20685(8) 0.19717(8) 0.0181(3) Uani 1 1 d . . . C172 C 0.5286(8) 0.3666(8) 0.1738(7) 0.022(2) Uani 1 1 d U . . C173 C 0.5025(8) 0.4498(8) 0.1767(7) 0.022(2) Uani 1 1 d U . . H173 H 0.5389 0.4858 0.1747 0.026 Uiso 1 1 calc R . . C174 C 0.4161(7) 0.4667(7) 0.1826(6) 0.0195(19) Uani 1 1 d U . . H174 H 0.3796 0.5177 0.1851 0.023 Uiso 1 1 calc R . . C175 C 0.3890(7) 0.3936(7) 0.1846(7) 0.020(2) Uani 1 1 d U . . C176 C 0.3031(7) 0.3865(7) 0.1893(6) 0.0180(19) Uani 1 1 d U . . C177 C 0.2764(7) 0.3155(7) 0.1875(6) 0.0169(13) Uani 1 1 d U . . C178 C 0.1865(8) 0.3177(8) 0.1795(7) 0.022(2) Uani 1 1 d U . . H178 H 0.1374 0.3623 0.1784 0.027 Uiso 1 1 calc R . . C179 C 0.1869(8) 0.2406(8) 0.1739(7) 0.022(2) Uani 1 1 d U . . H179 H 0.1375 0.2224 0.1681 0.027 Uiso 1 1 calc R . . C180 C 0.2769(7) 0.1930(7) 0.1785(6) 0.0181(13) Uani 1 1 d U . . C181 C 0.3025(8) 0.1161(7) 0.1703(7) 0.0192(19) Uani 1 1 d U . . C182 C 0.3890(7) 0.0727(7) 0.1697(6) 0.0165(18) Uani 1 1 d U . . C183 C 0.4190(8) -0.0111(8) 0.1614(6) 0.021(2) Uani 1 1 d U . . H183 H 0.3828 -0.0445 0.1565 0.025 Uiso 1 1 calc R . . C184 C 0.5056(8) -0.0313(8) 0.1619(7) 0.026(2) Uani 1 1 d U . . H184 H 0.5422 -0.0812 0.1575 0.031 Uiso 1 1 calc R . . C185 C 0.5328(8) 0.0389(7) 0.1707(7) 0.022(2) Uani 1 1 d U . . C186 C 0.6187(8) 0.0420(7) 0.1720(7) 0.024(2) Uani 1 1 d U . . C187 C 0.6464(7) 0.1131(7) 0.1689(6) 0.0164(18) Uani 1 1 d U . . C188 C 0.7352(8) 0.1197(8) 0.1699(7) 0.026(2) Uani 1 1 d U . . H188 H 0.7860 0.0767 0.1711 0.032 Uiso 1 1 calc R . . C189 C 0.7324(8) 0.1964(8) 0.1688(8) 0.028(3) Uani 1 1 d U . . H189 H 0.7813 0.2175 0.1700 0.034 Uiso 1 1 calc R . . C190 C 0.6447(7) 0.2419(7) 0.1655(7) 0.022(2) Uani 1 1 d U . . C191 C 0.6172(7) 0.3246(7) 0.1672(6) 0.0185(19) Uani 1 1 d U . . N192 N 0.4595(6) 0.3337(6) 0.1798(5) 0.0172(16) Uani 1 1 d U . . N193 N 0.3297(6) 0.2421(6) 0.1869(5) 0.0168(16) Uani 1 1 d U . . N194 N 0.4616(6) 0.0989(6) 0.1752(6) 0.0233(19) Uani 1 1 d U . . N195 N 0.5915(6) 0.1898(6) 0.1662(5) 0.0186(17) Uani 1 1 d U . . C196 C 0.2330(7) 0.4571(7) 0.1968(7) 0.020(2) Uani 1 1 d U . . C197 C 0.1777(8) 0.4373(8) 0.2624(7) 0.022(2) Uani 1 1 d U . . H197 H 0.1891 0.3815 0.3022 0.026 Uiso 1 1 calc R . . C198 C 0.1082(9) 0.5022(9) 0.2647(8) 0.034(3) Uani 1 1 d U . . H198 H 0.0693 0.4885 0.3048 0.041 Uiso 1 1 calc R . . N199 N 0.0932(7) 0.5821(7) 0.2140(7) 0.035(3) Uani 1 1 d U . . C200 C 0.1453(7) 0.6020(8) 0.1533(8) 0.027(3) Uani 1 1 d U . . H200 H 0.1323 0.6596 0.1164 0.033 Uiso 1 1 calc R . . C201 C 0.2149(8) 0.5443(7) 0.1424(8) 0.025(3) Uani 1 1 d U . . H201 H 0.2502 0.5615 0.0999 0.030 Uiso 1 1 calc R . . C202 C 0.2332(8) 0.0735(8) 0.1639(7) 0.021(2) Uani 1 1 d U . . C203 C 0.1849(9) 0.1034(10) 0.0973(8) 0.038(3) Uani 1 1 d U . . H203 H 0.1984 0.1468 0.0523 0.045 Uiso 1 1 calc R . . C204 C 0.1140(8) 0.0689(8) 0.0957(8) 0.035(3) Uani 1 1 d U . . H204 H 0.0794 0.0902 0.0494 0.042 Uiso 1 1 calc R . . C205 C 0.0945(8) 0.0050(9) 0.1603(8) 0.031(3) Uani 1 1 d U . . C206 C 0.1462(8) -0.0282(8) 0.2265(8) 0.027(3) Uani 1 1 d U . . H206 H 0.1370 -0.0763 0.2693 0.033 Uiso 1 1 calc R . . C207 C 0.2127(8) 0.0092(8) 0.2306(7) 0.022(2) Uani 1 1 d U . . H207 H 0.2439 -0.0086 0.2782 0.027 Uiso 1 1 calc R . . I208 I -0.01088(6) -0.04319(6) 0.15558(6) 0.0370(2) Uani 1 1 d . . . C209 C 0.6867(7) -0.0352(8) 0.1757(7) 0.021(2) Uani 1 1 d U . . C210 C 0.6976(8) -0.1111(8) 0.2390(7) 0.025(2) Uani 1 1 d U . . H210 H 0.6595 -0.1147 0.2798 0.029 Uiso 1 1 calc R . . C211 C 0.7636(8) -0.1826(8) 0.2444(7) 0.023(2) Uani 1 1 d U . . H211 H 0.7679 -0.2348 0.2879 0.028 Uiso 1 1 calc R . . C212 C 0.8253(8) -0.1799(8) 0.1861(7) 0.021(2) Uani 1 1 d U . . C213 C 0.8107(8) -0.1042(8) 0.1231(7) 0.025(2) Uani 1 1 d U . . H213 H 0.8478 -0.1003 0.0815 0.030 Uiso 1 1 calc R . . C214 C 0.7435(8) -0.0317(8) 0.1168(7) 0.027(2) Uani 1 1 d U . . H214 H 0.7369 0.0198 0.0721 0.032 Uiso 1 1 calc R . . I215 I 0.93071(5) -0.28242(5) 0.20058(5) 0.02477(19) Uani 1 1 d . . . C216 C 0.6858(9) 0.3684(8) 0.1642(7) 0.025(2) Uani 1 1 d U . . C217 C 0.7324(9) 0.3922(8) 0.0972(7) 0.029(3) Uani 1 1 d U . . H217 H 0.7189 0.3805 0.0547 0.035 Uiso 1 1 calc R . . C218 C 0.7992(8) 0.4333(8) 0.0928(7) 0.025(2) Uani 1 1 d U . . H218 H 0.8299 0.4507 0.0472 0.029 Uiso 1 1 calc R . . C219 C 0.8182(8) 0.4474(8) 0.1541(7) 0.024(2) Uani 1 1 d U . . C220 C 0.7733(8) 0.4270(8) 0.2209(7) 0.025(2) Uani 1 1 d U . . H220 H 0.7868 0.4404 0.2624 0.030 Uiso 1 1 calc R . . C221 C 0.7074(8) 0.3861(7) 0.2251(7) 0.020(2) Uani 1 1 d U . . H221 H 0.6768 0.3699 0.2709 0.024 Uiso 1 1 calc R . . I222 I 0.92078(6) 0.50622(6) 0.14981(6) 0.0362(2) Uani 1 1 d . . . N223 N 0.4892(7) 0.1521(6) 0.3210(6) 0.0247(19) Uani 1 1 d U . . C224 C 0.4254(8) 0.1345(7) 0.3702(7) 0.023(2) Uani 1 1 d U . . H224 H 0.3679 0.1468 0.3506 0.028 Uiso 1 1 calc R . . C225 C 0.4434(10) 0.0987(10) 0.4489(8) 0.044(3) Uani 1 1 d U . . H225 H 0.3991 0.0842 0.4833 0.053 Uiso 1 1 calc R . . C226 C 0.5255(12) 0.0843(12) 0.4765(9) 0.057(4) Uani 1 1 d U . . H226 H 0.5383 0.0580 0.5305 0.068 Uiso 1 1 calc R . . C227 C 0.5923(10) 0.1077(9) 0.4266(8) 0.041(3) Uani 1 1 d U . . H227 H 0.6485 0.1029 0.4448 0.049 Uiso 1 1 calc R . . C228 C 0.5690(9) 0.1377(9) 0.3497(8) 0.039(3) Uani 1 1 d U . . H228 H 0.6130 0.1492 0.3142 0.047 Uiso 1 1 calc R . . O229 O 0.7889(10) 0.4651(10) 0.9037(9) 0.075(3) Uani 1 1 d DU . . C230 C 0.8412(13) 0.4814(13) 0.8516(12) 0.072(3) Uani 1 1 d DU . . H230 H 0.8566 0.4454 0.8237 0.087 Uiso 1 1 calc R . . N231 N 0.8765(11) 0.5488(11) 0.8338(10) 0.072(3) Uani 1 1 d DU . . C232 C 0.9377(13) 0.5647(15) 0.7748(12) 0.073(3) Uani 1 1 d DU . . H23A H 0.9268 0.5417 0.7374 0.110 Uiso 1 1 calc R . . H23B H 0.9966 0.5364 0.7979 0.110 Uiso 1 1 calc R . . H23C H 0.9314 0.6267 0.7487 0.110 Uiso 1 1 calc R . . C233 C 0.8485(15) 0.6074(13) 0.8714(13) 0.070(3) Uiso 1 1 d DU . . H23D H 0.8868 0.5892 0.9171 0.106 Uiso 1 1 calc R . . H23E H 0.7890 0.6079 0.8870 0.106 Uiso 1 1 calc R . . H23F H 0.8508 0.6653 0.8360 0.106 Uiso 1 1 calc R . . O234 O 0.8049(10) 0.1115(10) 0.4018(9) 0.072(3) Uani 1 1 d DU . . C235 C 0.8435(13) 0.1492(13) 0.3450(12) 0.071(3) Uani 1 1 d DU . . H235 H 0.8231 0.2096 0.3182 0.085 Uiso 1 1 calc R . . N236 N 0.9140(11) 0.1061(9) 0.3207(10) 0.071(3) Uani 1 1 d DU . . C237 C 0.9577(14) 0.1504(13) 0.2543(11) 0.072(3) Uani 1 1 d DU . . H23G H 0.9355 0.2126 0.2390 0.107 Uiso 1 1 calc R . . H23H H 0.9471 0.1348 0.2117 0.107 Uiso 1 1 calc R . . H23I H 1.0201 0.1339 0.2670 0.107 Uiso 1 1 calc R . . C238 C 0.9337(14) 0.0133(10) 0.3564(12) 0.072(3) Uani 1 1 d DU . . H23J H 0.9726 -0.0110 0.3244 0.108 Uiso 1 1 calc R . . H23K H 0.8799 -0.0052 0.3614 0.108 Uiso 1 1 calc R . . H23L H 0.9619 -0.0067 0.4075 0.108 Uiso 1 1 calc R . . O239 O 0.3588(11) 0.2914(11) 0.7158(10) 0.080(3) Uani 1 1 d DU . . C240 C 0.3104(14) 0.2769(13) 0.7713(12) 0.079(3) Uani 1 1 d DU . . H240 H 0.2973 0.3136 0.7986 0.095 Uiso 1 1 calc R . . N241 N 0.2772(12) 0.2077(12) 0.7915(11) 0.079(3) Uani 1 1 d DU . . C242 C 0.2939(17) 0.1476(14) 0.7547(14) 0.079(3) Uani 1 1 d DU . . H24A H 0.2408 0.1534 0.7272 0.119 Uiso 1 1 calc R . . H24B H 0.3129 0.0890 0.7937 0.119 Uiso 1 1 calc R . . H24C H 0.3394 0.1593 0.7181 0.119 Uiso 1 1 calc R . . C243 C 0.2142(14) 0.1883(16) 0.8485(13) 0.079(3) Uani 1 1 d DU . . H24D H 0.1695 0.1708 0.8292 0.119 Uiso 1 1 calc R . . H24E H 0.1874 0.2393 0.8593 0.119 Uiso 1 1 calc R . . H24F H 0.2427 0.1413 0.8959 0.119 Uiso 1 1 calc R . . O244 O 0.3445(9) 0.6511(9) 0.2163(9) 0.066(2) Uani 1 1 d DU . . C245 C 0.3069(12) 0.6151(13) 0.2741(11) 0.065(2) Uani 1 1 d DU . . H245 H 0.3315 0.5558 0.3032 0.078 Uiso 1 1 calc R . . N246 N 0.2338(10) 0.6534(9) 0.2993(9) 0.065(2) Uani 1 1 d DU . . C247 C 0.1887(12) 0.7423(10) 0.2573(11) 0.065(3) Uani 1 1 d DU . . H24G H 0.1312 0.7453 0.2389 0.098 Uiso 1 1 calc R . . H24H H 0.2219 0.7682 0.2132 0.098 Uiso 1 1 calc R . . H24I H 0.1823 0.7735 0.2913 0.098 Uiso 1 1 calc R . . C248 C 0.1915(13) 0.6052(13) 0.3646(11) 0.066(3) Uani 1 1 d DU . . H24J H 0.1932 0.6254 0.4060 0.098 Uiso 1 1 calc R . . H24K H 0.2215 0.5441 0.3827 0.098 Uiso 1 1 calc R . . H24L H 0.1311 0.6135 0.3494 0.098 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0115(6) 0.0180(7) 0.0228(7) -0.0062(6) 0.0023(6) -0.0054(5) C1 0.015(3) 0.020(4) 0.014(5) -0.004(5) 0.011(4) -0.009(2) C2 0.014(3) 0.018(4) 0.039(7) -0.008(5) -0.005(5) -0.004(3) C3 0.014(3) 0.020(4) 0.040(7) -0.010(6) 0.003(5) -0.007(3) C4 0.014(3) 0.024(4) 0.030(6) -0.013(5) 0.007(5) -0.008(3) C5 0.015(2) 0.026(4) 0.018(5) -0.013(5) 0.005(5) -0.008(3) C6 0.014(2) 0.020(5) 0.022(6) -0.006(5) -0.001(5) -0.006(3) C7 0.014(3) 0.017(5) 0.023(6) -0.002(5) -0.003(5) -0.006(3) C8 0.015(3) 0.030(5) 0.040(7) -0.018(6) 0.001(5) -0.008(3) C9 0.013(2) 0.015(5) 0.039(7) -0.003(5) -0.008(5) -0.003(3) C10 0.014(2) 0.034(5) 0.023(6) -0.017(5) 0.009(5) -0.012(3) C11 0.014(3) 0.030(5) 0.025(6) -0.013(5) 0.004(5) -0.008(3) C12 0.013(3) 0.023(5) 0.034(7) -0.001(5) 0.010(5) -0.010(3) C13 0.016(3) 0.033(5) 0.039(7) -0.015(6) -0.003(6) -0.001(3) C14 0.016(3) 0.030(4) 0.023(6) -0.015(5) 0.009(5) -0.006(3) C15 0.018(3) 0.023(4) 0.022(6) -0.010(5) 0.006(5) -0.002(3) C16 0.018(2) 0.021(4) 0.017(5) -0.009(5) -0.001(5) -0.001(3) C17 0.025(3) 0.020(4) 0.027(6) -0.011(5) 0.001(5) -0.003(3) C18 0.026(3) 0.011(4) 0.023(6) 0.001(5) 0.003(5) -0.006(3) C19 0.018(2) 0.010(4) 0.013(5) 0.004(4) 0.000(4) -0.004(3) C20 0.015(2) 0.021(4) 0.020(6) -0.007(5) -0.003(5) -0.005(3) N21 0.014(3) 0.020(4) 0.025(5) -0.007(4) -0.005(4) -0.004(2) N22 0.013(2) 0.020(4) 0.015(4) -0.003(4) -0.003(4) -0.004(3) N23 0.015(3) 0.018(4) 0.020(5) -0.002(4) 0.002(4) -0.006(2) N24 0.015(3) 0.018(4) 0.030(5) -0.009(4) 0.002(4) -0.004(2) C25 0.017(5) 0.026(4) 0.026(6) -0.012(4) 0.003(4) -0.009(4) C26 0.025(6) 0.028(5) 0.022(5) -0.012(4) 0.009(4) -0.009(4) C27 0.033(7) 0.026(5) 0.033(6) -0.012(4) 0.005(4) -0.005(4) N28 0.020(5) 0.023(4) 0.034(5) -0.011(3) -0.001(4) 0.004(4) C29 0.020(6) 0.022(4) 0.040(6) -0.013(4) 0.007(5) -0.008(4) C30 0.030(6) 0.015(4) 0.022(5) -0.011(4) 0.007(4) -0.010(4) C31 0.011(5) 0.023(6) 0.035(6) -0.011(4) 0.002(4) -0.002(4) C32 0.027(6) 0.042(7) 0.030(5) -0.010(4) 0.003(5) -0.018(6) C33 0.029(6) 0.025(6) 0.026(5) -0.013(4) 0.003(4) -0.012(5) C34 0.033(7) 0.045(8) 0.026(5) -0.014(5) 0.002(5) -0.019(6) C35 0.046(8) 0.037(7) 0.026(5) -0.013(4) -0.005(5) -0.021(6) C36 0.028(7) 0.032(7) 0.031(5) -0.013(4) 0.000(5) -0.010(5) I37 0.0318(5) 0.0464(6) 0.0447(5) -0.0143(5) -0.0007(4) -0.0238(4) C38 0.013(5) 0.029(4) 0.028(6) -0.016(4) 0.000(4) -0.004(4) C39 0.011(5) 0.026(4) 0.033(6) -0.003(4) 0.002(4) 0.000(4) C40 0.015(5) 0.019(3) 0.018(5) -0.010(3) 0.000(4) -0.008(3) C41 0.021(2) 0.020(2) 0.021(2) -0.0085(12) 0.0008(10) -0.0052(10) C42 0.039(7) 0.024(4) 0.017(5) -0.007(4) 0.005(4) -0.006(4) C43 0.023(6) 0.037(5) 0.016(5) -0.013(3) 0.001(4) -0.007(4) I44 0.0190(4) 0.0229(4) 0.0345(5) -0.0142(4) 0.0035(3) -0.0022(3) C45 0.012(5) 0.017(6) 0.027(5) -0.008(5) 0.003(4) -0.004(4) C46 0.017(6) 0.031(7) 0.029(5) -0.016(5) 0.006(4) -0.009(5) C47 0.024(6) 0.034(7) 0.029(5) -0.007(6) 0.006(5) -0.016(5) C48 0.011(5) 0.029(7) 0.029(5) 0.002(5) -0.011(4) -0.008(4) C49 0.027(7) 0.039(8) 0.031(5) -0.014(6) -0.002(5) -0.015(5) C50 0.021(6) 0.028(7) 0.018(5) -0.003(5) -0.001(4) -0.009(5) I51 0.0276(5) 0.0381(5) 0.0394(5) -0.0090(4) 0.0015(4) -0.0227(4) N52 0.022(4) 0.024(5) 0.024(4) -0.001(4) 0.001(3) -0.011(4) C53 0.014(4) 0.053(9) 0.027(4) -0.005(6) 0.006(4) -0.004(6) C54 0.020(5) 0.086(13) 0.028(5) 0.021(8) -0.008(4) -0.008(8) C55 0.034(6) 0.066(10) 0.022(5) 0.002(7) 0.001(4) -0.010(8) C56 0.035(5) 0.055(10) 0.030(4) 0.001(7) 0.010(5) -0.028(7) C57 0.018(5) 0.034(7) 0.032(4) 0.002(6) 0.002(3) -0.013(6) Zn2 0.0108(6) 0.0188(7) 0.0227(7) -0.0073(6) 0.0000(5) -0.0045(5) C58 0.0202(14) 0.0211(14) 0.0210(17) -0.0078(11) 0.0011(10) -0.0060(8) C59 0.0207(14) 0.0215(14) 0.0213(17) -0.0082(10) 0.0006(10) -0.0054(8) C60 0.0208(14) 0.0216(14) 0.0215(17) -0.0084(11) 0.0012(10) -0.0060(8) C61 0.019(2) 0.023(4) 0.020(6) -0.010(5) 0.007(5) -0.007(2) C62 0.0161(19) 0.018(4) 0.032(6) -0.009(5) -0.001(5) -0.002(3) C63 0.0178(12) 0.0185(15) 0.0178(16) -0.0071(10) 0.0014(10) -0.0042(9) C64 0.020(2) 0.024(5) 0.040(7) -0.019(6) 0.000(5) -0.004(3) C65 0.024(3) 0.022(4) 0.024(6) -0.012(5) 0.012(5) -0.011(3) C66 0.0178(13) 0.0183(15) 0.0178(16) -0.0070(10) 0.0005(10) -0.0052(9) C67 0.016(2) 0.017(4) 0.032(6) -0.007(5) -0.001(5) -0.006(3) C68 0.015(3) 0.023(4) 0.019(6) -0.009(5) 0.008(5) -0.009(2) C69 0.013(3) 0.032(5) 0.033(7) -0.019(6) -0.006(5) -0.003(3) C70 0.014(3) 0.025(4) 0.026(6) -0.009(5) -0.006(5) 0.000(2) C71 0.014(3) 0.018(4) 0.025(6) -0.005(5) -0.014(5) 0.003(3) C72 0.013(2) 0.013(4) 0.021(6) -0.001(5) 0.000(5) 0.002(3) C73 0.014(2) 0.016(4) 0.036(7) -0.006(5) -0.006(5) 0.001(3) C74 0.022(3) 0.022(5) 0.034(7) -0.012(6) 0.002(6) -0.004(3) C75 0.024(3) 0.029(4) 0.020(6) -0.018(5) 0.016(5) -0.013(3) C76 0.0145(19) 0.022(4) 0.027(6) -0.010(5) -0.005(5) -0.005(3) C77 0.013(2) 0.024(4) 0.015(5) -0.009(5) -0.003(4) -0.007(3) N78 0.0212(15) 0.024(4) 0.018(5) -0.012(4) 0.005(4) -0.007(2) N79 0.018(2) 0.021(4) 0.023(5) -0.011(4) 0.009(4) -0.008(2) N80 0.016(3) 0.020(4) 0.025(5) -0.010(4) 0.005(4) -0.006(2) N81 0.011(2) 0.018(4) 0.034(5) -0.008(4) -0.004(4) -0.002(2) C82 0.011(5) 0.028(4) 0.033(6) -0.013(4) 0.011(4) -0.013(4) C83 0.020(6) 0.034(5) 0.019(5) -0.006(4) 0.003(4) 0.001(4) C84 0.019(6) 0.034(5) 0.031(6) -0.008(4) 0.013(5) -0.004(5) N85 0.016(5) 0.025(4) 0.042(6) -0.011(4) 0.010(4) -0.009(4) C86 0.025(6) 0.023(5) 0.037(5) -0.006(4) 0.010(5) -0.015(4) C87 0.025(6) 0.033(5) 0.023(5) -0.013(3) 0.009(4) -0.016(4) C88 0.009(5) 0.027(6) 0.031(5) -0.016(5) 0.005(4) 0.001(4) C89 0.036(7) 0.034(7) 0.023(4) -0.017(5) 0.004(5) -0.019(5) C90 0.029(7) 0.036(7) 0.023(4) -0.007(6) -0.001(5) -0.017(5) C91 0.021(6) 0.026(6) 0.026(5) -0.008(5) 0.000(4) -0.013(5) C92 0.054(9) 0.059(10) 0.025(5) -0.014(7) 0.007(6) -0.040(7) C93 0.015(6) 0.048(8) 0.019(4) -0.008(6) 0.004(4) -0.011(5) I94 0.0312(5) 0.0371(5) 0.0367(5) -0.0047(4) -0.0026(4) -0.0245(4) C95 0.010(5) 0.022(4) 0.023(5) -0.008(3) -0.002(3) 0.001(4) C96 0.020(2) 0.020(2) 0.020(2) -0.0077(11) 0.0009(10) -0.0051(10) C97 0.025(6) 0.023(4) 0.028(5) -0.015(3) 0.010(4) -0.007(4) C98 0.019(6) 0.023(4) 0.032(6) -0.011(3) -0.001(4) 0.001(4) C99 0.033(7) 0.025(5) 0.016(5) -0.003(4) -0.006(4) 0.004(4) C100 0.017(5) 0.026(5) 0.027(5) -0.006(3) 0.006(4) -0.005(4) I101 0.0184(4) 0.0216(4) 0.0305(4) -0.0120(3) 0.0013(3) -0.0035(3) C102 0.021(2) 0.022(2) 0.022(2) -0.0085(12) 0.0012(10) -0.0058(11) C103 0.022(6) 0.018(6) 0.021(4) -0.007(4) 0.004(4) -0.004(4) C104 0.031(7) 0.017(6) 0.026(5) -0.005(5) -0.010(4) -0.003(4) C105 0.033(7) 0.024(7) 0.042(6) -0.011(5) -0.001(5) -0.016(5) C106 0.021(6) 0.030(7) 0.031(5) -0.005(5) 0.001(4) -0.009(4) C107 0.026(7) 0.045(8) 0.023(5) -0.018(6) 0.005(4) -0.015(5) I108 0.0354(5) 0.0420(5) 0.0450(6) -0.0159(4) -0.0006(4) -0.0229(4) N109 0.029(4) 0.024(5) 0.030(5) -0.009(4) 0.004(3) -0.013(4) C110 0.029(4) 0.054(9) 0.037(5) -0.009(6) 0.003(4) -0.010(6) C111 0.039(6) 0.088(14) 0.035(6) -0.012(8) -0.003(5) 0.003(8) C112 0.057(7) 0.074(13) 0.032(6) 0.000(8) 0.003(4) -0.009(9) C113 0.046(5) 0.080(13) 0.033(5) -0.012(7) 0.014(5) -0.019(8) C114 0.030(5) 0.038(8) 0.036(5) -0.011(6) 0.010(4) -0.004(6) Zn3 0.0128(6) 0.0174(7) 0.0233(7) -0.0084(6) 0.0035(6) -0.0051(5) C115 0.021(2) 0.027(5) 0.023(6) -0.015(5) 0.002(5) -0.006(3) C116 0.020(3) 0.018(4) 0.016(5) -0.005(5) -0.003(5) -0.003(3) C117 0.020(3) 0.023(5) 0.025(6) -0.011(5) 0.004(5) -0.007(3) C118 0.022(2) 0.021(4) 0.014(5) -0.007(5) 0.010(5) -0.009(3) C119 0.021(2) 0.021(4) 0.020(6) -0.006(5) -0.005(5) -0.004(3) C120 0.020(3) 0.023(4) 0.022(6) -0.008(5) 0.004(5) -0.007(3) C121 0.020(3) 0.028(5) 0.038(7) -0.014(6) 0.008(6) -0.009(3) C122 0.023(2) 0.022(4) 0.029(6) -0.005(5) 0.014(5) -0.013(3) C123 0.0225(17) 0.0236(15) 0.0230(18) -0.0083(11) 0.0012(10) -0.0071(9) C124 0.018(2) 0.029(4) 0.007(5) -0.011(5) 0.008(4) -0.013(3) C125 0.016(2) 0.022(4) 0.035(7) -0.006(5) 0.004(5) -0.009(3) C126 0.015(3) 0.025(5) 0.035(7) -0.010(6) 0.001(5) -0.008(3) C127 0.017(3) 0.034(5) 0.022(6) -0.019(5) 0.008(5) -0.013(3) C128 0.019(2) 0.023(4) 0.021(6) -0.005(5) 0.014(5) -0.013(3) C129 0.017(3) 0.027(4) 0.012(5) -0.011(5) 0.005(4) -0.011(3) C130 0.015(2) 0.014(4) 0.023(6) 0.001(4) -0.007(5) -0.002(2) C131 0.016(2) 0.032(5) 0.041(7) -0.026(6) 0.012(5) -0.012(3) C132 0.0184(16) 0.0192(16) 0.0195(18) -0.0072(11) 0.0000(10) -0.0054(9) C133 0.019(2) 0.030(5) 0.027(6) -0.018(5) 0.006(5) -0.007(3) C134 0.022(2) 0.027(5) 0.022(6) -0.014(5) 0.006(5) -0.006(3) N135 0.023(3) 0.026(4) 0.018(5) -0.013(4) 0.010(4) -0.010(3) N136 0.020(2) 0.026(4) 0.029(5) -0.014(5) 0.004(4) -0.007(2) N137 0.013(3) 0.023(4) 0.026(5) -0.006(4) -0.006(4) -0.005(2) N138 0.0171(18) 0.025(4) 0.017(5) -0.010(4) 0.010(4) -0.009(2) C139 0.008(5) 0.029(5) 0.030(6) -0.008(4) -0.003(4) -0.003(4) C140 0.022(6) 0.027(5) 0.024(5) -0.013(4) 0.001(4) -0.007(4) C141 0.027(7) 0.026(5) 0.035(6) -0.005(4) 0.009(5) -0.003(4) N142 0.021(5) 0.029(4) 0.032(5) -0.013(3) 0.002(4) -0.005(4) C143 0.025(6) 0.033(6) 0.032(6) -0.011(4) 0.010(5) -0.006(4) C144 0.021(6) 0.033(5) 0.028(5) -0.007(4) 0.002(4) -0.005(4) C145 0.023(6) 0.032(7) 0.027(4) -0.013(5) 0.005(4) -0.017(5) C146 0.022(2) 0.023(2) 0.022(2) -0.0085(12) 0.0010(10) -0.0061(11) C147 0.019(6) 0.029(7) 0.032(5) -0.005(5) 0.006(4) -0.009(4) C148 0.025(6) 0.030(7) 0.039(5) -0.003(6) -0.001(4) -0.021(5) C149 0.020(6) 0.018(6) 0.036(5) -0.014(5) -0.001(4) -0.006(4) C150 0.039(7) 0.032(7) 0.026(4) -0.015(6) 0.013(5) -0.027(6) I151 0.0357(5) 0.0452(6) 0.0410(5) -0.0036(4) -0.0036(4) -0.0309(4) C152 0.019(2) 0.019(2) 0.019(2) -0.0075(12) 0.0005(10) -0.0049(10) C153 0.024(6) 0.027(5) 0.023(5) 0.000(3) 0.006(4) 0.003(4) C154 0.012(6) 0.025(4) 0.030(5) -0.003(4) -0.001(4) 0.000(4) C155 0.022(6) 0.025(4) 0.029(5) -0.020(4) 0.001(4) -0.006(4) C156 0.023(5) 0.032(5) 0.022(5) -0.017(3) 0.004(4) -0.010(4) C157 0.022(6) 0.023(4) 0.022(4) -0.006(4) 0.004(3) -0.011(4) I158 0.0155(4) 0.0222(4) 0.0327(4) -0.0149(3) 0.0044(3) -0.0045(3) C159 0.019(6) 0.020(6) 0.029(5) -0.002(5) 0.004(4) -0.011(4) C160 0.022(6) 0.026(6) 0.032(5) -0.007(5) 0.007(4) -0.017(5) C161 0.017(6) 0.037(7) 0.022(5) -0.006(5) 0.000(4) -0.019(5) C162 0.028(2) 0.029(2) 0.029(2) -0.0106(13) 0.0013(10) -0.0079(11) C163 0.031(7) 0.034(7) 0.030(5) -0.015(5) 0.005(4) -0.008(5) C164 0.018(6) 0.054(9) 0.032(5) -0.014(6) 0.001(5) -0.013(5) I165 0.0399(5) 0.0426(5) 0.0454(5) -0.0147(5) -0.0032(4) -0.0256(4) N166 0.018(4) 0.035(6) 0.025(4) -0.016(4) 0.005(3) -0.003(4) C167 0.024(4) 0.033(7) 0.025(5) -0.013(5) 0.007(3) -0.011(5) C168 0.037(5) 0.046(9) 0.030(4) -0.002(6) 0.006(4) -0.013(7) C169 0.038(6) 0.089(13) 0.020(5) -0.008(7) 0.006(4) -0.005(8) C170 0.032(6) 0.140(19) 0.024(6) 0.010(9) 0.001(4) -0.008(10) C171 0.024(4) 0.095(13) 0.026(5) 0.007(8) -0.002(4) -0.022(8) Zn4 0.0119(6) 0.0209(7) 0.0236(7) -0.0103(6) 0.0025(6) -0.0053(5) C172 0.018(2) 0.026(5) 0.031(6) -0.017(6) 0.008(5) -0.010(3) C173 0.024(3) 0.026(4) 0.025(6) -0.016(5) 0.017(5) -0.015(3) C174 0.020(3) 0.016(4) 0.020(6) -0.004(5) 0.002(5) -0.006(3) C175 0.017(2) 0.017(4) 0.023(6) -0.005(5) 0.002(5) -0.005(3) C176 0.016(2) 0.013(4) 0.020(6) -0.001(4) 0.000(5) -0.003(3) C177 0.0163(16) 0.0174(14) 0.0165(17) -0.0060(11) 0.0013(10) -0.0042(9) C178 0.0154(18) 0.022(5) 0.031(7) -0.011(5) 0.009(5) -0.008(2) C179 0.0173(18) 0.030(5) 0.025(6) -0.018(5) -0.008(5) -0.002(3) C180 0.0178(16) 0.0184(14) 0.0182(17) -0.0067(11) 0.0008(10) -0.0056(9) C181 0.020(2) 0.021(4) 0.020(6) -0.010(5) 0.006(5) -0.009(3) C182 0.020(2) 0.025(4) 0.010(5) -0.011(5) 0.004(5) -0.007(3) C183 0.022(3) 0.023(5) 0.019(6) -0.011(5) -0.003(5) -0.003(3) C184 0.022(3) 0.030(5) 0.033(7) -0.021(6) 0.002(6) -0.005(3) C185 0.020(2) 0.019(5) 0.025(6) -0.007(5) 0.008(5) -0.007(3) C186 0.018(2) 0.014(4) 0.032(7) -0.001(5) -0.006(5) 0.001(3) C187 0.016(3) 0.024(4) 0.012(5) -0.011(5) 0.005(4) -0.004(2) C188 0.016(3) 0.040(5) 0.039(7) -0.032(6) 0.015(5) -0.008(3) C189 0.015(3) 0.032(5) 0.043(7) -0.022(6) 0.011(6) -0.008(3) C190 0.015(3) 0.019(4) 0.029(6) -0.006(5) 0.003(5) -0.005(2) C191 0.016(2) 0.019(4) 0.018(5) -0.003(5) 0.002(5) -0.007(3) N192 0.017(3) 0.017(3) 0.017(4) -0.004(4) 0.007(4) -0.008(2) N193 0.0160(19) 0.018(3) 0.017(4) -0.007(4) 0.003(4) -0.005(2) N194 0.019(2) 0.022(4) 0.032(6) -0.012(4) 0.011(4) -0.010(3) N195 0.015(3) 0.024(4) 0.021(5) -0.013(4) 0.008(4) -0.006(2) C196 0.014(5) 0.017(4) 0.022(5) -0.003(4) 0.001(4) 0.000(4) C197 0.028(6) 0.020(4) 0.022(5) -0.012(4) 0.007(4) -0.011(4) C198 0.026(6) 0.033(5) 0.042(7) -0.015(4) 0.018(5) -0.009(5) N199 0.033(6) 0.024(4) 0.052(7) -0.023(4) 0.017(4) -0.006(4) C200 0.011(5) 0.015(4) 0.049(7) -0.006(4) 0.004(4) -0.003(4) C201 0.017(6) 0.014(4) 0.039(6) -0.005(4) 0.009(4) -0.006(4) C202 0.021(6) 0.031(6) 0.022(5) -0.017(4) 0.012(4) -0.013(5) C203 0.027(7) 0.046(8) 0.034(5) -0.003(5) -0.003(5) -0.020(6) C204 0.023(6) 0.027(7) 0.044(6) 0.002(5) -0.011(5) -0.009(5) C205 0.017(6) 0.037(7) 0.035(6) -0.007(5) -0.003(4) -0.011(5) C206 0.021(6) 0.028(7) 0.035(5) -0.009(5) -0.004(5) -0.013(4) C207 0.021(6) 0.030(6) 0.026(4) -0.016(4) 0.009(4) -0.016(5) I208 0.0297(5) 0.0446(5) 0.0425(5) -0.0156(4) 0.0005(4) -0.0215(4) C209 0.014(5) 0.026(4) 0.023(5) -0.011(4) -0.009(4) -0.001(4) C210 0.013(5) 0.031(5) 0.027(5) -0.008(4) -0.002(4) -0.007(4) C211 0.018(6) 0.024(4) 0.022(5) -0.002(4) -0.003(4) -0.006(4) C212 0.019(5) 0.029(5) 0.019(5) -0.013(4) -0.007(4) -0.006(4) C213 0.026(6) 0.032(5) 0.019(5) -0.012(4) 0.004(4) -0.009(4) C214 0.021(6) 0.031(5) 0.024(5) -0.006(4) -0.004(4) -0.006(4) I215 0.0176(4) 0.0239(4) 0.0342(5) -0.0144(4) 0.0033(3) -0.0029(3) C216 0.032(6) 0.022(6) 0.021(5) -0.006(5) 0.000(4) -0.013(4) C217 0.038(7) 0.040(8) 0.021(5) -0.018(6) 0.003(4) -0.020(5) C218 0.024(2) 0.025(2) 0.025(2) -0.0093(12) 0.0020(10) -0.0064(11) C219 0.028(6) 0.020(6) 0.030(5) -0.011(5) 0.004(4) -0.015(5) C220 0.020(6) 0.029(7) 0.035(4) -0.024(6) 0.006(4) -0.006(4) C221 0.025(6) 0.017(6) 0.018(4) -0.007(5) 0.006(4) -0.007(4) I222 0.0283(5) 0.0370(5) 0.0428(5) -0.0059(4) 0.0012(4) -0.0228(4) N223 0.022(4) 0.022(5) 0.030(4) -0.011(4) 0.013(2) -0.005(4) C224 0.029(5) 0.016(6) 0.030(4) -0.010(5) 0.015(3) -0.012(5) C225 0.043(4) 0.049(9) 0.029(4) -0.008(7) 0.016(5) -0.008(7) C226 0.060(7) 0.078(12) 0.029(5) -0.012(8) 0.005(3) -0.028(9) C227 0.041(3) 0.041(3) 0.041(3) -0.0157(13) 0.0012(10) -0.0103(12) C228 0.024(4) 0.046(8) 0.036(3) -0.005(7) 0.007(4) -0.009(6) O229 0.068(4) 0.075(4) 0.074(4) -0.022(3) 0.004(3) -0.017(3) C230 0.067(3) 0.073(3) 0.072(3) -0.023(2) 0.004(2) -0.018(2) N231 0.067(3) 0.073(3) 0.072(3) -0.023(2) 0.0039(18) -0.018(2) C232 0.065(4) 0.075(4) 0.072(4) -0.021(3) 0.005(3) -0.017(3) O234 0.076(6) 0.071(5) 0.072(6) -0.036(5) 0.020(5) -0.014(5) C235 0.076(6) 0.070(5) 0.071(6) -0.037(5) 0.018(4) -0.014(5) N236 0.076(6) 0.070(5) 0.071(6) -0.037(5) 0.018(4) -0.014(5) C237 0.076(6) 0.071(6) 0.071(6) -0.036(5) 0.017(5) -0.014(5) C238 0.077(6) 0.070(6) 0.072(6) -0.036(5) 0.017(5) -0.013(5) O239 0.080(3) 0.080(3) 0.080(3) -0.0312(13) 0.0040(9) -0.0198(11) C240 0.079(3) 0.079(3) 0.079(3) -0.0309(12) 0.0039(8) -0.0202(10) N241 0.079(3) 0.079(3) 0.079(3) -0.0308(12) 0.0040(7) -0.0200(10) C242 0.080(3) 0.079(3) 0.079(3) -0.0313(13) 0.0039(9) -0.0200(11) C243 0.079(3) 0.079(3) 0.079(3) -0.0307(13) 0.0041(9) -0.0201(11) O244 0.058(5) 0.071(5) 0.077(6) -0.034(5) 0.009(4) -0.022(4) C245 0.057(5) 0.070(5) 0.076(6) -0.035(4) 0.009(4) -0.022(4) N246 0.057(5) 0.070(5) 0.076(6) -0.035(4) 0.009(4) -0.022(4) C247 0.058(5) 0.070(5) 0.076(6) -0.035(5) 0.009(4) -0.021(4) C248 0.058(5) 0.071(5) 0.076(6) -0.034(5) 0.009(4) -0.022(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N21 2.065(10) . ? Zn1 N22 2.076(10) . ? Zn1 N23 2.091(9) . ? Zn1 N24 2.104(10) . ? Zn1 N52 2.134(10) . ? C1 N21 1.360(15) . ? C1 C20 1.414(16) . ? C1 C2 1.429(16) . ? C2 C3 1.391(17) . ? C2 H2 0.9500 . ? C3 C4 1.439(16) . ? C3 H3 0.9500 . ? C4 N21 1.384(15) . ? C4 C5 1.426(17) . ? C5 C6 1.415(16) . ? C5 C25 1.453(16) . ? C6 N22 1.379(15) . ? C6 C7 1.420(17) . ? C7 C8 1.438(16) . ? C7 H7 0.9500 . ? C8 C9 1.409(18) . ? C8 H8 0.9500 . ? C9 N22 1.380(15) . ? C9 C10 1.429(16) . ? C10 C11 1.420(17) . ? C10 C31 1.498(17) . ? C11 N23 1.333(15) . ? C11 C12 1.445(16) . ? C12 C13 1.351(19) . ? C12 H12 0.9500 . ? C13 C14 1.430(17) . ? C13 H13 0.9500 . ? C14 N23 1.394(15) . ? C14 C15 1.409(18) . ? C15 C38 1.464(16) . ? C15 C16 1.469(17) . ? C16 N24 1.346(15) . ? C16 C17 1.420(17) . ? C17 C18 1.361(17) . ? C17 H17 0.9500 . ? C18 C19 1.457(16) . ? C18 H18 0.9500 . ? C19 N24 1.354(15) . ? C19 C20 1.379(16) . ? C20 C45 1.521(16) . ? C25 C30 1.425(17) . ? C25 C26 1.434(17) . ? C26 C27 1.351(18) . ? C26 H26 0.9500 . ? C27 N28 1.360(17) . ? C27 H27 0.9500 . ? N28 C29 1.306(16) . ? C29 C30 1.355(16) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.394(18) . ? C31 C36 1.433(17) . ? C32 C33 1.379(18) . ? C32 H32 0.9500 . ? C33 C34 1.385(17) . ? C33 H33 0.9500 . ? C34 C35 1.390(19) . ? C34 I37 2.130(14) . ? C35 C36 1.360(19) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C38 C43 1.341(17) . ? C38 C39 1.378(17) . ? C39 C40 1.413(16) . ? C39 H39 0.9500 . ? C40 C41 1.404(16) . ? C40 H40 0.9500 . ? C41 C42 1.352(18) . ? C41 I44 2.078(12) . ? C42 C43 1.417(17) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C45 C46 1.388(17) . ? C45 C50 1.444(17) . ? C46 C47 1.356(17) . ? C46 H46 0.9500 . ? C47 C48 1.415(18) . ? C47 H47 0.9500 . ? C48 C49 1.405(19) . ? C48 I51 2.114(12) . ? C49 C50 1.348(18) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? N52 C57 1.302(16) . ? N52 C53 1.374(16) . ? C53 C54 1.360(19) . ? C53 H53 0.9500 . ? C54 C55 1.34(2) . ? C54 H54 0.9500 . ? C55 C56 1.40(2) . ? C55 H55 0.9500 . ? C56 C57 1.382(19) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? Zn2 N80 2.063(10) . ? Zn2 N79 2.088(10) . ? Zn2 N81 2.092(10) . ? Zn2 N78 2.100(10) . ? Zn2 N109 2.131(10) . ? C58 N78 1.350(15) . ? C58 C59 1.410(16) . ? C58 C77 1.417(16) . ? C59 C60 1.348(17) . ? C59 H59 0.9500 . ? C60 C61 1.449(17) . ? C60 H60 0.9500 . ? C61 N78 1.395(15) . ? C61 C62 1.424(17) . ? C62 C63 1.414(17) . ? C62 C82 1.513(16) . ? C63 N79 1.332(15) . ? C63 C64 1.409(17) . ? C64 C65 1.401(17) . ? C64 H64 0.9500 . ? C65 C66 1.419(16) . ? C65 H65 0.9500 . ? C66 N79 1.395(15) . ? C66 C67 1.431(16) . ? C67 C68 1.371(17) . ? C67 C88 1.528(17) . ? C68 N80 1.358(15) . ? C68 C69 1.450(16) . ? C69 C70 1.327(18) . ? C69 H69 0.9500 . ? C70 C71 1.469(17) . ? C70 H70 0.9500 . ? C71 N80 1.379(15) . ? C71 C72 1.415(17) . ? C72 C73 1.425(17) . ? C72 C95 1.445(15) . ? C73 N81 1.345(15) . ? C73 C74 1.476(17) . ? C74 C75 1.298(17) . ? C74 H74 0.9500 . ? C75 C76 1.451(16) . ? C75 H75 0.9500 . ? C76 N81 1.374(15) . ? C76 C77 1.393(16) . ? C77 C102 1.513(16) . ? C82 C87 1.359(17) . ? C82 C83 1.407(17) . ? C83 C84 1.398(17) . ? C83 H83 0.9500 . ? C84 N85 1.359(16) . ? C84 H84 0.9500 . ? N85 C86 1.307(17) . ? C86 C87 1.416(18) . ? C86 H86 0.9500 . ? C87 H87 0.9500 . ? C88 C93 1.362(17) . ? C88 C89 1.400(18) . ? C89 C90 1.355(18) . ? C89 H89 0.9500 . ? C90 C91 1.372(17) . ? C90 H90 0.9500 . ? C91 C92 1.364(19) . ? C91 I94 2.125(12) . ? C92 C93 1.400(19) . ? C92 H92 0.9500 . ? C93 H93 0.9500 . ? C95 C100 1.386(16) . ? C95 C96 1.447(17) . ? C96 C97 1.364(16) . ? C96 H96 0.9500 . ? C97 C98 1.377(17) . ? C97 H97 0.9500 . ? C98 C99 1.437(18) . ? C98 I101 2.102(12) . ? C99 C100 1.357(17) . ? C99 H99 0.9500 . ? C100 H100 0.9500 . ? C102 C107 1.375(18) . ? C102 C103 1.410(17) . ? C103 C104 1.391(17) . ? C103 H103 0.9500 . ? C104 C105 1.397(19) . ? C104 H104 0.9500 . ? C105 C106 1.403(19) . ? C105 I108 2.120(13) . ? C106 C107 1.414(18) . ? C106 H106 0.9500 . ? C107 H107 0.9500 . ? N109 C114 1.337(17) . ? N109 C110 1.361(17) . ? C110 C111 1.37(2) . ? C110 H110 0.9500 . ? C111 C112 1.33(2) . ? C111 H111 0.9500 . ? C112 C113 1.36(2) . ? C112 H112 0.9500 . ? C113 C114 1.31(2) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? Zn3 N137 2.065(10) . ? Zn3 N136 2.067(10) . ? Zn3 N138 2.077(10) . ? Zn3 N135 2.106(10) . ? Zn3 N166 2.150(10) . ? C115 N135 1.349(16) . ? C115 C116 1.462(16) . ? C115 C134 1.462(16) . ? C116 C117 1.402(17) . ? C116 H116 0.9500 . ? C117 C118 1.410(17) . ? C117 H117 0.9500 . ? C118 N135 1.356(15) . ? C118 C119 1.389(17) . ? C119 C120 1.424(17) . ? C119 C139 1.499(16) . ? C120 N136 1.372(15) . ? C120 C121 1.416(17) . ? C121 C122 1.322(18) . ? C121 H121 0.9500 . ? C122 C123 1.466(17) . ? C122 H122 0.9500 . ? C123 N136 1.397(16) . ? C123 C124 1.459(17) . ? C124 C125 1.393(16) . ? C124 C145 1.458(16) . ? C125 N137 1.335(15) . ? C125 C126 1.442(18) . ? C126 C127 1.332(16) . ? C126 H126 0.9500 . ? C127 C128 1.501(17) . ? C127 H127 0.9500 . ? C128 N137 1.385(15) . ? C128 C129 1.390(16) . ? C129 C130 1.383(16) . ? C129 C152 1.515(16) . ? C130 N138 1.354(15) . ? C130 C131 1.401(16) . ? C131 C132 1.359(17) . ? C131 H131 0.9500 . ? C132 C133 1.447(16) . ? C132 H132 0.9500 . ? C133 C134 1.351(17) . ? C133 N138 1.424(16) . ? C134 C159 1.491(17) . ? C139 C144 1.371(18) . ? C139 C140 1.424(17) . ? C140 C141 1.398(17) . ? C140 H140 0.9500 . ? C141 N142 1.304(17) . ? C141 H141 0.9500 . ? N142 C143 1.329(16) . ? C143 C144 1.403(18) . ? C143 H143 0.9500 . ? C144 H144 0.9500 . ? C145 C150 1.405(17) . ? C145 C146 1.404(18) . ? C146 C147 1.381(17) . ? C146 H146 0.9500 . ? C147 C148 1.381(19) . ? C147 H147 0.9500 . ? C148 C149 1.390(19) . ? C148 I151 2.127(13) . ? C149 C150 1.383(17) . ? C149 H149 0.9500 . ? C150 H150 0.9500 . ? C152 C157 1.386(17) . ? C152 C153 1.422(16) . ? C153 C154 1.382(17) . ? C153 H153 0.9500 . ? C154 C155 1.443(18) . ? C154 H154 0.9500 . ? C155 C156 1.329(17) . ? C155 I158 2.083(12) . ? C156 C157 1.376(17) . ? C156 H156 0.9500 . ? C157 H157 0.9500 . ? C159 C160 1.374(17) . ? C159 C164 1.428(19) . ? C160 C161 1.392(17) . ? C160 H160 0.9500 . ? C161 C162 1.399(18) . ? C161 H161 0.9500 . ? C162 C163 1.385(19) . ? C162 I165 2.092(14) . ? C163 C164 1.421(19) . ? C163 H163 0.9500 . ? C164 H164 0.9500 . ? N166 C171 1.337(17) . ? N166 C167 1.357(16) . ? C167 C168 1.384(18) . ? C167 H167 0.9500 . ? C168 C169 1.41(2) . ? C168 H168 0.9500 . ? C169 C170 1.42(2) . ? C169 H169 0.9500 . ? C170 C171 1.370(19) . ? C170 H170 0.9500 . ? C171 H171 0.9500 . ? Zn4 N193 2.066(9) . ? Zn4 N195 2.075(10) . ? Zn4 N194 2.092(10) . ? Zn4 N192 2.095(10) . ? Zn4 N223 2.170(10) . ? C172 N192 1.349(15) . ? C172 C173 1.429(16) . ? C172 C191 1.442(16) . ? C173 C174 1.344(16) . ? C173 H173 0.9500 . ? C174 C175 1.437(17) . ? C174 H174 0.9500 . ? C175 N192 1.355(15) . ? C175 C176 1.403(16) . ? C176 C177 1.426(16) . ? C176 C196 1.488(16) . ? C177 N193 1.351(14) . ? C177 C178 1.440(16) . ? C178 C179 1.391(17) . ? C178 H178 0.9500 . ? C179 C180 1.454(16) . ? C179 H179 0.9500 . ? C180 C181 1.370(17) . ? C180 N193 1.400(15) . ? C181 C182 1.400(16) . ? C181 C202 1.516(17) . ? C182 N194 1.373(15) . ? C182 C183 1.488(16) . ? C183 C184 1.337(17) . ? C183 H183 0.9500 . ? C184 C185 1.470(17) . ? C184 H184 0.9500 . ? C185 N194 1.362(15) . ? C185 C186 1.389(17) . ? C186 C187 1.401(17) . ? C186 C209 1.482(16) . ? C187 N195 1.386(14) . ? C187 C188 1.453(16) . ? C188 C189 1.323(18) . ? C188 H188 0.9500 . ? C189 C190 1.414(16) . ? C189 H189 0.9500 . ? C190 N195 1.391(15) . ? C190 C191 1.414(17) . ? C191 C216 1.475(17) . ? C196 C201 1.431(16) . ? C196 C197 1.462(17) . ? C197 C198 1.384(17) . ? C197 H197 0.9500 . ? C198 N199 1.317(17) . ? C198 H198 0.9500 . ? N199 C200 1.364(17) . ? C200 C201 1.365(17) . ? C200 H200 0.9500 . ? C201 H201 0.9500 . ? C202 C203 1.356(17) . ? C202 C207 1.412(17) . ? C203 C204 1.417(19) . ? C203 H203 0.9500 . ? C204 C205 1.381(19) . ? C204 H204 0.9500 . ? C205 C206 1.372(17) . ? C205 I208 2.084(13) . ? C206 C207 1.402(17) . ? C206 H206 0.9500 . ? C207 H207 0.9500 . ? C209 C210 1.373(17) . ? C209 C214 1.391(18) . ? C210 C211 1.387(17) . ? C210 H210 0.9500 . ? C211 C212 1.433(17) . ? C211 H211 0.9500 . ? C212 C213 1.367(17) . ? C212 I215 2.063(12) . ? C213 C214 1.405(18) . ? C213 H213 0.9500 . ? C214 H214 0.9500 . ? C216 C221 1.383(17) . ? C216 C217 1.405(18) . ? C217 C218 1.413(18) . ? C217 H217 0.9500 . ? C218 C219 1.340(17) . ? C218 H218 0.9500 . ? C219 C220 1.385(18) . ? C219 I222 2.127(12) . ? C220 C221 1.399(17) . ? C220 H220 0.9500 . ? C221 H221 0.9500 . ? N223 C228 1.336(17) . ? N223 C224 1.355(16) . ? C224 C225 1.382(19) . ? C224 H224 0.9500 . ? C225 C226 1.36(2) . ? C225 H225 0.9500 . ? C226 C227 1.42(2) . ? C226 H226 0.9500 . ? C227 C228 1.373(19) . ? C227 H227 0.9500 . ? C228 H228 0.9500 . ? O229 C230 1.249(9) . ? C230 N231 1.353(10) . ? C230 H230 0.9500 . ? N231 C233 1.434(10) . ? N231 C232 1.435(10) . ? C232 H23A 0.9800 . ? C232 H23B 0.9800 . ? C232 H23C 0.9800 . ? C233 H23D 0.9800 . ? C233 H23E 0.9800 . ? C233 H23F 0.9800 . ? O234 C235 1.245(9) . ? C235 N236 1.352(9) . ? C235 H235 0.9500 . ? N236 C237 1.444(10) . ? N236 C238 1.447(9) . ? C237 H23G 0.9800 . ? C237 H23H 0.9800 . ? C237 H23I 0.9800 . ? C238 H23J 0.9800 . ? C238 H23K 0.9800 . ? C238 H23L 0.9800 . ? O239 C240 1.252(9) . ? C240 N241 1.354(10) . ? C240 H240 0.9500 . ? N241 C243 1.435(10) . ? N241 C242 1.439(10) . ? C242 H24A 0.9800 . ? C242 H24B 0.9800 . ? C242 H24C 0.9800 . ? C243 H24D 0.9800 . ? C243 H24E 0.9800 . ? C243 H24F 0.9800 . ? O244 C245 1.238(9) . ? C245 N246 1.352(9) . ? C245 H245 0.9500 . ? N246 C248 1.442(9) . ? N246 C247 1.446(9) . ? C247 H24G 0.9800 . ? C247 H24H 0.9800 . ? C247 H24I 0.9800 . ? C248 H24J 0.9800 . ? C248 H24K 0.9800 . ? C248 H24L 0.9800 . ? 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 N21 Zn1 N22 88.7(4) . . ? N21 Zn1 N23 159.8(4) . . ? N22 Zn1 N23 87.5(4) . . ? N21 Zn1 N24 88.4(4) . . ? N22 Zn1 N24 161.0(4) . . ? N23 Zn1 N24 88.8(4) . . ? N21 Zn1 N52 95.8(4) . . ? N22 Zn1 N52 101.6(4) . . ? N23 Zn1 N52 104.4(4) . . ? N24 Zn1 N52 97.5(4) . . ? N21 C1 C20 122.9(10) . . ? N21 C1 C2 111.6(10) . . ? C20 C1 C2 125.3(11) . . ? C3 C2 C1 107.1(11) . . ? C3 C2 H2 126.5 . . ? C1 C2 H2 126.5 . . ? C2 C3 C4 104.6(10) . . ? C2 C3 H3 127.7 . . ? C4 C3 H3 127.7 . . ? N21 C4 C5 126.0(11) . . ? N21 C4 C3 111.8(11) . . ? C5 C4 C3 122.1(11) . . ? C6 C5 C4 124.1(11) . . ? C6 C5 C25 117.6(11) . . ? C4 C5 C25 118.3(10) . . ? N22 C6 C5 125.7(11) . . ? N22 C6 C7 111.2(10) . . ? C5 C6 C7 123.0(11) . . ? C6 C7 C8 107.3(10) . . ? C6 C7 H7 126.4 . . ? C8 C7 H7 126.3 . . ? C9 C8 C7 102.8(11) . . ? C9 C8 H8 128.6 . . ? C7 C8 H8 128.6 . . ? N22 C9 C8 114.7(10) . . ? N22 C9 C10 121.7(11) . . ? C8 C9 C10 123.6(11) . . ? C11 C10 C9 127.2(11) . . ? C11 C10 C31 116.4(10) . . ? C9 C10 C31 116.4(11) . . ? N23 C11 C10 125.0(11) . . ? N23 C11 C12 111.3(11) . . ? C10 C11 C12 123.4(11) . . ? C13 C12 C11 105.2(11) . . ? C13 C12 H12 127.4 . . ? C11 C12 H12 127.4 . . ? C12 C13 C14 108.7(11) . . ? C12 C13 H13 125.6 . . ? C14 C13 H13 125.6 . . ? N23 C14 C15 128.1(11) . . ? N23 C14 C13 107.9(11) . . ? C15 C14 C13 123.6(11) . . ? C14 C15 C38 117.8(11) . . ? C14 C15 C16 123.5(10) . . ? C38 C15 C16 118.7(11) . . ? N24 C16 C17 111.0(11) . . ? N24 C16 C15 125.0(11) . . ? C17 C16 C15 124.0(11) . . ? C18 C17 C16 106.1(11) . . ? C18 C17 H17 127.0 . . ? C16 C17 H17 127.0 . . ? C17 C18 C19 106.9(11) . . ? C17 C18 H18 126.5 . . ? C19 C18 H18 126.5 . . ? N24 C19 C20 127.0(11) . . ? N24 C19 C18 108.4(10) . . ? C20 C19 C18 124.6(11) . . ? C19 C20 C1 127.2(11) . . ? C19 C20 C45 118.1(10) . . ? C1 C20 C45 114.6(10) . . ? C1 N21 C4 104.9(9) . . ? C1 N21 Zn1 127.3(8) . . ? C4 N21 Zn1 124.7(8) . . ? C6 N22 C9 104.0(9) . . ? C6 N22 Zn1 126.1(7) . . ? C9 N22 Zn1 129.8(8) . . ? C11 N23 C14 106.8(10) . . ? C11 N23 Zn1 128.4(8) . . ? C14 N23 Zn1 124.8(8) . . ? C16 N24 C19 107.6(10) . . ? C16 N24 Zn1 127.6(8) . . ? C19 N24 Zn1 123.9(7) . . ? C30 C25 C26 113.9(10) . . ? C30 C25 C5 123.7(11) . . ? C26 C25 C5 122.4(11) . . ? C27 C26 C25 123.0(12) . . ? C27 C26 H26 118.5 . . ? C25 C26 H26 118.5 . . ? C26 C27 N28 120.5(12) . . ? C26 C27 H27 119.7 . . ? N28 C27 H27 119.7 . . ? C29 N28 C27 117.3(11) . . ? N28 C29 C30 127.2(13) . . ? N28 C29 H29 116.4 . . ? C30 C29 H29 116.4 . . ? C29 C30 C25 118.0(11) . . ? C29 C30 H30 121.0 . . ? C25 C30 H30 121.0 . . ? C32 C31 C36 115.8(12) . . ? C32 C31 C10 121.8(11) . . ? C36 C31 C10 122.4(11) . . ? C33 C32 C31 122.1(12) . . ? C33 C32 H32 119.0 . . ? C31 C32 H32 119.0 . . ? C32 C33 C34 119.0(12) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C33 C34 C35 121.6(13) . . ? C33 C34 I37 118.2(10) . . ? C35 C34 I37 120.1(9) . . ? C36 C35 C34 118.1(12) . . ? C36 C35 H35 121.0 . . ? C34 C35 H35 121.0 . . ? C35 C36 C31 123.0(13) . . ? C35 C36 H36 118.5 . . ? C31 C36 H36 118.5 . . ? C43 C38 C39 117.4(11) . . ? C43 C38 C15 122.4(12) . . ? C39 C38 C15 120.0(11) . . ? C38 C39 C40 121.1(11) . . ? C38 C39 H39 119.4 . . ? C40 C39 H39 119.4 . . ? C41 C40 C39 120.5(11) . . ? C41 C40 H40 119.8 . . ? C39 C40 H40 119.8 . . ? C42 C41 C40 117.3(11) . . ? C42 C41 I44 121.7(9) . . ? C40 C41 I44 120.6(9) . . ? C41 C42 C43 121.0(12) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? C38 C43 C42 122.7(12) . . ? C38 C43 H43 118.7 . . ? C42 C43 H43 118.7 . . ? C46 C45 C50 117.0(11) . . ? C46 C45 C20 122.7(11) . . ? C50 C45 C20 120.1(10) . . ? C47 C46 C45 123.7(12) . . ? C47 C46 H46 118.1 . . ? C45 C46 H46 118.1 . . ? C46 C47 C48 117.4(12) . . ? C46 C47 H47 121.3 . . ? C48 C47 H47 121.3 . . ? C49 C48 C47 121.4(12) . . ? C49 C48 I51 119.6(9) . . ? C47 C48 I51 118.9(9) . . ? C50 C49 C48 119.3(12) . . ? C50 C49 H49 120.4 . . ? C48 C49 H49 120.4 . . ? C49 C50 C45 121.1(12) . . ? C49 C50 H50 119.5 . . ? C45 C50 H50 119.5 . . ? C57 N52 C53 115.9(11) . . ? C57 N52 Zn1 123.1(9) . . ? C53 N52 Zn1 120.9(8) . . ? C54 C53 N52 120.6(13) . . ? C54 C53 H53 119.7 . . ? N52 C53 H53 119.7 . . ? C55 C54 C53 123.0(14) . . ? C55 C54 H54 118.5 . . ? C53 C54 H54 118.5 . . ? C54 C55 C56 117.2(13) . . ? C54 C55 H55 121.4 . . ? C56 C55 H55 121.4 . . ? C57 C56 C55 116.8(13) . . ? C57 C56 H56 121.6 . . ? C55 C56 H56 121.6 . . ? N52 C57 C56 126.3(12) . . ? N52 C57 H57 116.9 . . ? C56 C57 H57 116.9 . . ? N80 Zn2 N79 88.8(4) . . ? N80 Zn2 N81 88.2(4) . . ? N79 Zn2 N81 159.7(4) . . ? N80 Zn2 N78 160.0(4) . . ? N79 Zn2 N78 88.6(4) . . ? N81 Zn2 N78 87.4(4) . . ? N80 Zn2 N109 98.8(4) . . ? N79 Zn2 N109 103.3(4) . . ? N81 Zn2 N109 96.9(4) . . ? N78 Zn2 N109 101.1(4) . . ? N78 C58 C59 110.9(10) . . ? N78 C58 C77 123.9(11) . . ? C59 C58 C77 124.9(11) . . ? C60 C59 C58 107.6(11) . . ? C60 C59 H59 126.2 . . ? C58 C59 H59 126.2 . . ? C59 C60 C61 107.0(11) . . ? C59 C60 H60 126.5 . . ? C61 C60 H60 126.5 . . ? N78 C61 C62 125.5(11) . . ? N78 C61 C60 107.8(10) . . ? C62 C61 C60 126.0(11) . . ? C63 C62 C61 125.6(11) . . ? C63 C62 C82 118.7(11) . . ? C61 C62 C82 115.7(10) . . ? N79 C63 C64 111.7(11) . . ? N79 C63 C62 125.7(11) . . ? C64 C63 C62 122.6(11) . . ? C65 C64 C63 106.1(11) . . ? C65 C64 H64 126.9 . . ? C63 C64 H64 126.9 . . ? C64 C65 C66 106.3(11) . . ? C64 C65 H65 126.9 . . ? C66 C65 H65 126.9 . . ? N79 C66 C65 109.1(10) . . ? N79 C66 C67 124.1(10) . . ? C65 C66 C67 126.8(11) . . ? C68 C67 C66 127.2(12) . . ? C68 C67 C88 118.2(10) . . ? C66 C67 C88 114.6(10) . . ? N80 C68 C67 125.2(11) . . ? N80 C68 C69 111.3(10) . . ? C67 C68 C69 123.3(11) . . ? C70 C69 C68 105.4(11) . . ? C70 C69 H69 127.3 . . ? C68 C69 H69 127.3 . . ? C69 C70 C71 109.1(11) . . ? C69 C70 H70 125.4 . . ? C71 C70 H70 125.4 . . ? N80 C71 C72 127.8(11) . . ? N80 C71 C70 107.5(10) . . ? C72 C71 C70 124.7(11) . . ? C71 C72 C73 122.3(10) . . ? C71 C72 C95 118.8(10) . . ? C73 C72 C95 118.6(11) . . ? N81 C73 C72 126.8(11) . . ? N81 C73 C74 110.3(11) . . ? C72 C73 C74 122.9(11) . . ? C75 C74 C73 104.9(11) . . ? C75 C74 H74 127.5 . . ? C73 C74 H74 127.5 . . ? C74 C75 C76 110.4(12) . . ? C74 C75 H75 124.8 . . ? C76 C75 H75 124.8 . . ? N81 C76 C77 125.9(11) . . ? N81 C76 C75 107.4(10) . . ? C77 C76 C75 126.5(11) . . ? C76 C77 C58 126.4(11) . . ? C76 C77 C102 115.7(10) . . ? C58 C77 C102 117.8(10) . . ? C58 N78 C61 106.5(10) . . ? C58 N78 Zn2 128.5(8) . . ? C61 N78 Zn2 124.8(8) . . ? C63 N79 C66 106.8(10) . . ? C63 N79 Zn2 127.3(8) . . ? C66 N79 Zn2 125.0(7) . . ? C68 N80 C71 106.6(10) . . ? C68 N80 Zn2 126.9(8) . . ? C71 N80 Zn2 124.2(8) . . ? C73 N81 C76 107.0(10) . . ? C73 N81 Zn2 125.4(8) . . ? C76 N81 Zn2 126.5(8) . . ? C87 C82 C83 120.9(11) . . ? C87 C82 C62 120.3(11) . . ? C83 C82 C62 118.8(11) . . ? C84 C83 C82 117.1(12) . . ? C84 C83 H83 121.4 . . ? C82 C83 H83 121.4 . . ? N85 C84 C83 122.1(12) . . ? N85 C84 H84 119.0 . . ? C83 C84 H84 119.0 . . ? C86 N85 C84 119.0(11) . . ? N85 C86 C87 123.3(12) . . ? N85 C86 H86 118.4 . . ? C87 C86 H86 118.4 . . ? C82 C87 C86 117.4(12) . . ? C82 C87 H87 121.3 . . ? C86 C87 H87 121.3 . . ? C93 C88 C89 118.1(12) . . ? C93 C88 C67 121.7(12) . . ? C89 C88 C67 119.9(11) . . ? C90 C89 C88 121.8(12) . . ? C90 C89 H89 119.1 . . ? C88 C89 H89 119.1 . . ? C89 C90 C91 118.2(12) . . ? C89 C90 H90 120.9 . . ? C91 C90 H90 120.9 . . ? C92 C91 C90 122.5(12) . . ? C92 C91 I94 117.8(9) . . ? C90 C91 I94 119.7(9) . . ? C91 C92 C93 117.9(13) . . ? C91 C92 H92 121.1 . . ? C93 C92 H92 121.1 . . ? C88 C93 C92 121.2(12) . . ? C88 C93 H93 119.4 . . ? C92 C93 H93 119.4 . . ? C100 C95 C72 124.9(11) . . ? C100 C95 C96 114.4(10) . . ? C72 C95 C96 120.6(10) . . ? C97 C96 C95 122.9(11) . . ? C97 C96 H96 118.6 . . ? C95 C96 H96 118.6 . . ? C96 C97 C98 119.5(12) . . ? C96 C97 H97 120.2 . . ? C98 C97 H97 120.2 . . ? C97 C98 C99 120.1(11) . . ? C97 C98 I101 119.8(9) . . ? C99 C98 I101 120.0(9) . . ? C100 C99 C98 117.8(11) . . ? C100 C99 H99 121.1 . . ? C98 C99 H99 121.1 . . ? C99 C100 C95 124.9(12) . . ? C99 C100 H100 117.5 . . ? C95 C100 H100 117.5 . . ? C107 C102 C103 121.0(12) . . ? C107 C102 C77 121.1(11) . . ? C103 C102 C77 117.9(11) . . ? C104 C103 C102 119.5(12) . . ? C104 C103 H103 120.3 . . ? C102 C103 H103 120.3 . . ? C103 C104 C105 119.3(12) . . ? C103 C104 H104 120.4 . . ? C105 C104 H104 120.4 . . ? C106 C105 C104 121.7(12) . . ? C106 C105 I108 118.3(10) . . ? C104 C105 I108 120.0(10) . . ? C105 C106 C107 118.1(12) . . ? C105 C106 H106 121.0 . . ? C107 C106 H106 121.0 . . ? C102 C107 C106 120.2(12) . . ? C102 C107 H107 119.9 . . ? C106 C107 H107 119.9 . . ? C114 N109 C110 114.8(12) . . ? C114 N109 Zn2 124.1(9) . . ? C110 N109 Zn2 120.7(9) . . ? N109 C110 C111 121.8(15) . . ? N109 C110 H110 119.1 . . ? C111 C110 H110 119.1 . . ? C112 C111 C110 119.0(15) . . ? C112 C111 H111 120.5 . . ? C110 C111 H111 120.5 . . ? C111 C112 C113 119.9(15) . . ? C111 C112 H112 120.0 . . ? C113 C112 H112 120.0 . . ? C114 C113 C112 118.4(16) . . ? C114 C113 H113 120.8 . . ? C112 C113 H113 120.8 . . ? C113 C114 N109 125.7(15) . . ? C113 C114 H114 117.1 . . ? N109 C114 H114 117.1 . . ? N137 Zn3 N136 88.8(4) . . ? N137 Zn3 N138 88.0(4) . . ? N136 Zn3 N138 161.4(4) . . ? N137 Zn3 N135 161.0(4) . . ? N136 Zn3 N135 86.8(4) . . ? N138 Zn3 N135 90.4(4) . . ? N137 Zn3 N166 101.4(4) . . ? N136 Zn3 N166 96.4(4) . . ? N138 Zn3 N166 102.2(4) . . ? N135 Zn3 N166 97.4(4) . . ? N135 C115 C116 110.8(10) . . ? N135 C115 C134 126.6(11) . . ? C116 C115 C134 122.6(11) . . ? C117 C116 C115 102.9(11) . . ? C117 C116 H116 128.5 . . ? C115 C116 H116 128.5 . . ? C116 C117 C118 109.0(11) . . ? C116 C117 H117 125.5 . . ? C118 C117 H117 125.5 . . ? N135 C118 C119 124.7(11) . . ? N135 C118 C117 109.3(10) . . ? C119 C118 C117 126.0(11) . . ? C118 C119 C120 127.2(11) . . ? C118 C119 C139 116.6(11) . . ? C120 C119 C139 116.2(11) . . ? N136 C120 C121 110.7(11) . . ? N136 C120 C119 122.5(11) . . ? C121 C120 C119 126.8(11) . . ? C122 C121 C120 108.7(12) . . ? C122 C121 H121 125.7 . . ? C120 C121 H121 125.7 . . ? C121 C122 C123 106.6(12) . . ? C121 C122 H122 126.7 . . ? C123 C122 H122 126.7 . . ? N136 C123 C124 125.8(11) . . ? N136 C123 C122 108.7(10) . . ? C124 C123 C122 125.1(11) . . ? C125 C124 C145 124.5(11) . . ? C125 C124 C123 123.3(11) . . ? C145 C124 C123 112.2(10) . . ? N137 C125 C124 126.8(12) . . ? N137 C125 C126 112.2(11) . . ? C124 C125 C126 121.0(11) . . ? C127 C126 C125 107.2(11) . . ? C127 C126 H126 126.4 . . ? C125 C126 H126 126.4 . . ? C126 C127 C128 106.2(11) . . ? C126 C127 H127 126.9 . . ? C128 C127 H127 126.9 . . ? N137 C128 C129 126.1(11) . . ? N137 C128 C127 108.1(10) . . ? C129 C128 C127 125.8(11) . . ? C130 C129 C128 127.0(11) . . ? C130 C129 C152 115.1(10) . . ? C128 C129 C152 117.8(11) . . ? N138 C130 C129 123.3(11) . . ? N138 C130 C131 111.2(11) . . ? C129 C130 C131 125.3(11) . . ? C132 C131 C130 107.8(11) . . ? C132 C131 H131 126.1 . . ? C130 C131 H131 126.1 . . ? C131 C132 C133 107.8(11) . . ? C131 C132 H132 126.1 . . ? C133 C132 H132 126.1 . . ? C134 C133 N138 127.2(11) . . ? C134 C133 C132 126.1(12) . . ? N138 C133 C132 106.7(10) . . ? C133 C134 C115 125.5(12) . . ? C133 C134 C159 121.0(11) . . ? C115 C134 C159 113.5(10) . . ? C115 N135 C118 108.0(10) . . ? C115 N135 Zn3 125.0(8) . . ? C118 N135 Zn3 126.1(8) . . ? C120 N136 C123 105.1(10) . . ? C120 N136 Zn3 127.4(9) . . ? C123 N136 Zn3 124.8(8) . . ? C125 N137 C128 106.3(10) . . ? C125 N137 Zn3 127.9(8) . . ? C128 N137 Zn3 125.2(8) . . ? C130 N138 C133 106.6(9) . . ? C130 N138 Zn3 128.8(8) . . ? C133 N138 Zn3 124.6(7) . . ? C144 C139 C140 118.0(11) . . ? C144 C139 C119 124.7(11) . . ? C140 C139 C119 117.3(11) . . ? C141 C140 C139 116.1(12) . . ? C141 C140 H140 122.0 . . ? C139 C140 H140 122.0 . . ? N142 C141 C140 127.7(12) . . ? N142 C141 H141 116.2 . . ? C140 C141 H141 116.2 . . ? C141 N142 C143 114.1(11) . . ? N142 C143 C144 125.7(12) . . ? N142 C143 H143 117.1 . . ? C144 C143 H143 117.1 . . ? C139 C144 C143 118.3(12) . . ? C139 C144 H144 120.9 . . ? C143 C144 H144 120.9 . . ? C150 C145 C146 116.9(11) . . ? C150 C145 C124 120.0(11) . . ? C146 C145 C124 123.1(11) . . ? C147 C146 C145 122.5(11) . . ? C147 C146 H146 118.7 . . ? C145 C146 H146 118.7 . . ? C148 C147 C146 117.4(12) . . ? C148 C147 H147 121.3 . . ? C146 C147 H147 121.3 . . ? C147 C148 C149 123.5(12) . . ? C147 C148 I151 119.4(10) . . ? C149 C148 I151 117.1(9) . . ? C150 C149 C148 117.1(12) . . ? C150 C149 H149 121.4 . . ? C148 C149 H149 121.4 . . ? C149 C150 C145 122.4(12) . . ? C149 C150 H150 118.8 . . ? C145 C150 H150 118.8 . . ? C157 C152 C153 116.6(11) . . ? C157 C152 C129 122.8(10) . . ? C153 C152 C129 120.5(10) . . ? C154 C153 C152 120.7(12) . . ? C154 C153 H153 119.6 . . ? C152 C153 H153 119.6 . . ? C153 C154 C155 120.3(11) . . ? C153 C154 H154 119.8 . . ? C155 C154 H154 119.8 . . ? C156 C155 C154 116.9(11) . . ? C156 C155 I158 125.3(10) . . ? C154 C155 I158 117.7(9) . . ? C155 C156 C157 123.8(12) . . ? C155 C156 H156 118.1 . . ? C157 C156 H156 118.1 . . ? C156 C157 C152 121.5(11) . . ? C156 C157 H157 119.3 . . ? C152 C157 H157 119.3 . . ? C160 C159 C164 115.8(12) . . ? C160 C159 C134 122.9(12) . . ? C164 C159 C134 121.1(11) . . ? C159 C160 C161 124.7(13) . . ? C159 C160 H160 117.6 . . ? C161 C160 H160 117.6 . . ? C160 C161 C162 117.4(12) . . ? C160 C161 H161 121.3 . . ? C162 C161 H161 121.3 . . ? C163 C162 C161 122.5(13) . . ? C163 C162 I165 121.0(10) . . ? C161 C162 I165 116.5(9) . . ? C162 C163 C164 117.4(13) . . ? C162 C163 H163 121.3 . . ? C164 C163 H163 121.3 . . ? C163 C164 C159 122.2(13) . . ? C163 C164 H164 118.9 . . ? C159 C164 H164 118.9 . . ? C171 N166 C167 118.9(11) . . ? C171 N166 Zn3 120.1(9) . . ? C167 N166 Zn3 121.0(8) . . ? N166 C167 C168 122.0(12) . . ? N166 C167 H167 119.0 . . ? C168 C167 H167 119.0 . . ? C167 C168 C169 119.1(14) . . ? C167 C168 H168 120.4 . . ? C169 C168 H168 120.4 . . ? C168 C169 C170 117.3(13) . . ? C168 C169 H169 121.4 . . ? C170 C169 H169 121.4 . . ? C171 C170 C169 119.2(15) . . ? C171 C170 H170 120.4 . . ? C169 C170 H170 120.4 . . ? N166 C171 C170 123.0(15) . . ? N166 C171 H171 118.5 . . ? C170 C171 H171 118.5 . . ? N193 Zn4 N195 160.0(4) . . ? N193 Zn4 N194 88.7(4) . . ? N195 Zn4 N194 87.4(4) . . ? N193 Zn4 N192 88.1(4) . . ? N195 Zn4 N192 89.3(4) . . ? N194 Zn4 N192 161.2(4) . . ? N193 Zn4 N223 102.5(4) . . ? N195 Zn4 N223 97.5(4) . . ? N194 Zn4 N223 102.1(4) . . ? N192 Zn4 N223 96.7(4) . . ? N192 C172 C173 110.3(10) . . ? N192 C172 C191 126.0(11) . . ? C173 C172 C191 123.6(11) . . ? C174 C173 C172 106.1(11) . . ? C174 C173 H173 126.9 . . ? C172 C173 H173 126.9 . . ? C173 C174 C175 107.5(11) . . ? C173 C174 H174 126.2 . . ? C175 C174 H174 126.2 . . ? N192 C175 C176 125.9(11) . . ? N192 C175 C174 108.9(10) . . ? C176 C175 C174 125.2(11) . . ? C175 C176 C177 124.8(11) . . ? C175 C176 C196 119.3(11) . . ? C177 C176 C196 115.9(10) . . ? N193 C177 C176 125.6(10) . . ? N193 C177 C178 111.9(10) . . ? C176 C177 C178 122.3(10) . . ? C179 C178 C177 105.4(10) . . ? C179 C178 H178 127.3 . . ? C177 C178 H178 127.3 . . ? C178 C179 C180 107.5(11) . . ? C178 C179 H179 126.2 . . ? C180 C179 H179 126.2 . . ? C181 C180 N193 127.7(11) . . ? C181 C180 C179 123.8(11) . . ? N193 C180 C179 108.3(10) . . ? C180 C181 C182 124.1(11) . . ? C180 C181 C202 118.3(11) . . ? C182 C181 C202 117.5(10) . . ? N194 C182 C181 127.3(11) . . ? N194 C182 C183 107.2(10) . . ? C181 C182 C183 125.5(11) . . ? C184 C183 C182 108.3(11) . . ? C184 C183 H183 125.9 . . ? C182 C183 H183 125.9 . . ? C183 C184 C185 106.5(11) . . ? C183 C184 H184 126.8 . . ? C185 C184 H184 126.8 . . ? N194 C185 C186 126.9(12) . . ? N194 C185 C184 109.5(10) . . ? C186 C185 C184 123.6(11) . . ? C185 C186 C187 125.1(11) . . ? C185 C186 C209 117.7(11) . . ? C187 C186 C209 117.2(11) . . ? N195 C187 C186 124.6(11) . . ? N195 C187 C188 108.2(10) . . ? C186 C187 C188 127.2(11) . . ? C189 C188 C187 107.5(11) . . ? C189 C188 H188 126.2 . . ? C187 C188 H188 126.2 . . ? C188 C189 C190 108.9(12) . . ? C188 C189 H189 125.5 . . ? C190 C189 H189 125.5 . . ? N195 C190 C191 126.1(10) . . ? N195 C190 C189 109.2(10) . . ? C191 C190 C189 124.5(12) . . ? C190 C191 C172 124.7(11) . . ? C190 C191 C216 116.2(10) . . ? C172 C191 C216 119.1(11) . . ? C172 N192 C175 107.0(10) . . ? C172 N192 Zn4 126.0(8) . . ? C175 N192 Zn4 126.2(8) . . ? C177 N193 C180 106.9(9) . . ? C177 N193 Zn4 127.3(8) . . ? C180 N193 Zn4 125.8(7) . . ? C185 N194 C182 108.5(10) . . ? C185 N194 Zn4 125.4(8) . . ? C182 N194 Zn4 125.9(8) . . ? C187 N195 C190 106.1(9) . . ? C187 N195 Zn4 125.6(8) . . ? C190 N195 Zn4 124.8(8) . . ? C201 C196 C197 117.2(10) . . ? C201 C196 C176 123.6(11) . . ? C197 C196 C176 119.2(10) . . ? C198 C197 C196 118.1(11) . . ? C198 C197 H197 120.9 . . ? C196 C197 H197 120.9 . . ? N199 C198 C197 123.3(12) . . ? N199 C198 H198 118.3 . . ? C197 C198 H198 118.3 . . ? C198 N199 C200 119.1(11) . . ? C201 C200 N199 124.1(12) . . ? C201 C200 H200 118.0 . . ? N199 C200 H200 118.0 . . ? C200 C201 C196 118.0(12) . . ? C200 C201 H201 121.0 . . ? C196 C201 H201 121.0 . . ? C203 C202 C207 120.3(12) . . ? C203 C202 C181 120.2(11) . . ? C207 C202 C181 119.1(10) . . ? C202 C203 C204 118.9(13) . . ? C202 C203 H203 120.5 . . ? C204 C203 H203 120.5 . . ? C205 C204 C203 121.2(12) . . ? C205 C204 H204 119.4 . . ? C203 C204 H204 119.4 . . ? C206 C205 C204 119.6(12) . . ? C206 C205 I208 120.5(10) . . ? C204 C205 I208 119.9(9) . . ? C205 C206 C207 119.7(12) . . ? C205 C206 H206 120.1 . . ? C207 C206 H206 120.1 . . ? C206 C207 C202 119.8(11) . . ? C206 C207 H207 120.1 . . ? C202 C207 H207 120.1 . . ? C210 C209 C214 118.2(11) . . ? C210 C209 C186 120.7(11) . . ? C214 C209 C186 121.0(11) . . ? C209 C210 C211 121.1(12) . . ? C209 C210 H210 119.5 . . ? C211 C210 H210 119.5 . . ? C210 C211 C212 121.9(11) . . ? C210 C211 H211 119.0 . . ? C212 C211 H211 119.0 . . ? C213 C212 C211 115.2(11) . . ? C213 C212 I215 123.4(9) . . ? C211 C212 I215 121.4(8) . . ? C212 C213 C214 123.1(12) . . ? C212 C213 H213 118.4 . . ? C214 C213 H213 118.4 . . ? C209 C214 C213 120.3(11) . . ? C209 C214 H214 119.8 . . ? C213 C214 H214 119.8 . . ? C221 C216 C217 118.3(12) . . ? C221 C216 C191 122.8(11) . . ? C217 C216 C191 118.9(11) . . ? C216 C217 C218 120.3(11) . . ? C216 C217 H217 119.8 . . ? C218 C217 H217 119.8 . . ? C219 C218 C217 118.7(12) . . ? C219 C218 H218 120.6 . . ? C217 C218 H218 120.6 . . ? C218 C219 C220 123.4(12) . . ? C218 C219 I222 119.4(10) . . ? C220 C219 I222 117.2(9) . . ? C219 C220 C221 117.6(11) . . ? C219 C220 H220 121.2 . . ? C221 C220 H220 121.2 . . ? C216 C221 C220 121.6(12) . . ? C216 C221 H221 119.2 . . ? C220 C221 H221 119.2 . . ? C228 N223 C224 118.8(11) . . ? C228 N223 Zn4 119.7(9) . . ? C224 N223 Zn4 121.5(9) . . ? N223 C224 C225 120.5(13) . . ? N223 C224 H224 119.8 . . ? C225 C224 H224 119.8 . . ? C226 C225 C224 119.3(14) . . ? C226 C225 H225 120.4 . . ? C224 C225 H225 120.4 . . ? C225 C226 C227 121.6(14) . . ? C225 C226 H226 119.2 . . ? C227 C226 H226 119.2 . . ? C228 C227 C226 114.4(14) . . ? C228 C227 H227 122.8 . . ? C226 C227 H227 122.8 . . ? N223 C228 C227 125.2(14) . . ? N223 C228 H228 117.4 . . ? C227 C228 H228 117.4 . . ? O229 C230 N231 122(2) . . ? O229 C230 H230 119.1 . . ? N231 C230 H230 119.1 . . ? C230 N231 C233 119.5(18) . . ? C230 N231 C232 120.4(17) . . ? C233 N231 C232 120.0(19) . . ? N231 C232 H23A 109.6 . . ? N231 C232 H23B 109.4 . . ? H23A C232 H23B 109.5 . . ? N231 C232 H23C 109.4 . . ? H23A C232 H23C 109.5 . . ? H23B C232 H23C 109.5 . . ? N231 C233 H23D 109.5 . . ? N231 C233 H23E 109.5 . . ? H23D C233 H23E 109.5 . . ? N231 C233 H23F 109.5 . . ? H23D C233 H23F 109.5 . . ? H23E C233 H23F 109.5 . . ? O234 C235 N236 121.5(18) . . ? O234 C235 H235 119.3 . . ? N236 C235 H235 119.3 . . ? C235 N236 C237 121.0(15) . . ? C235 N236 C238 116.3(16) . . ? C237 N236 C238 121.9(16) . . ? N236 C237 H23G 109.5 . . ? N236 C237 H23H 109.5 . . ? H23G C237 H23H 109.5 . . ? N236 C237 H23I 109.5 . . ? H23G C237 H23I 109.5 . . ? H23H C237 H23I 109.5 . . ? N236 C238 H23J 109.5 . . ? N236 C238 H23K 109.5 . . ? H23J C238 H23K 109.5 . . ? N236 C238 H23L 109.5 . . ? H23J C238 H23L 109.5 . . ? H23K C238 H23L 109.5 . . ? O239 C240 N241 119(2) . . ? O239 C240 H240 120.7 . . ? N241 C240 H240 120.7 . . ? C240 N241 C243 124.6(19) . . ? C240 N241 C242 125(2) . . ? C243 N241 C242 110.1(19) . . ? N241 C242 H24A 109.5 . . ? N241 C242 H24B 109.5 . . ? H24A C242 H24B 109.5 . . ? N241 C242 H24C 109.5 . . ? H24A C242 H24C 109.5 . . ? H24B C242 H24C 109.5 . . ? N241 C243 H24D 109.6 . . ? N241 C243 H24E 109.4 . . ? H24D C243 H24E 109.5 . . ? N241 C243 H24F 109.5 . . ? H24D C243 H24F 109.5 . . ? H24E C243 H24F 109.5 . . ? O244 C245 N246 125.4(19) . . ? O244 C245 H245 117.3 . . ? N246 C245 H245 117.3 . . ? C245 N246 C248 121.6(15) . . ? C245 N246 C247 121.9(17) . . ? C248 N246 C247 116.2(16) . . ? N246 C247 H24G 109.5 . . ? N246 C247 H24H 109.5 . . ? H24G C247 H24H 109.5 . . ? N246 C247 H24I 109.5 . . ? H24G C247 H24I 109.5 . . ? H24H C247 H24I 109.5 . . ? N246 C248 H24J 109.5 . . ? N246 C248 H24K 109.5 . . ? H24J C248 H24K 109.5 . . ? N246 C248 H24L 109.5 . . ? H24J C248 H24L 109.5 . . ? H24K C248 H24L 109.5 . . ? # start Validation Reply Form _vrf_PLAT113_Compound-2 ; PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . P-1 RESPONSE: All the zinc-porphyrin molecules in this structure are oriented in the same direction with their pyridyl groups, which is not compatible with the presence of crystallographic center of inversion. ; _vrf_PLAT220_Compound-2 ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.06 Ratio RESPONSE: This may represent unresolved partial disorder in some fragments of this huge asymmetric unit. It may result also from the application of restraints. ; _vrf_PLAT431_Compound-3 ; PROBLEM: Short Inter HL..A Contact I44 .. N28 .. 2.98 Ang. RESPONSE: This contact represents a specific interporphyrin interaction, which is the subject matter of this paper. ; # end Validation Reply Form _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.67 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 3.497 _refine_diff_density_min -2.122 _refine_diff_density_rms 0.206 # Attachment 'CCDC662255.cif' data_Compound-3 _database_code_depnum_ccdc_archive 'CCDC 662255' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H24 Cu I3 N5' _chemical_formula_sum 'C43 H24 Cu I3 N5' _chemical_formula_weight 1054.91 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' Cu Cu 0.3201 1.2651 '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 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 24.2489(13) _cell_length_b 20.5698(11) _cell_length_c 9.1014(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.477(4) _cell_angle_gamma 90.00 _cell_volume 4525.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 5250 _cell_measurement_theta_min 1.41 _cell_measurement_theta_max 27.88 _exptl_crystal_description plates _exptl_crystal_colour purple _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2020 _exptl_absorpt_coefficient_mu 2.561 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5138 _exptl_absorpt_correction_T_max 0.8826 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Nonius KappaCCD' _diffrn_measurement_method '0.4 deg. \f & \w scans' _diffrn_detector_area_resol_mean 12.8 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20122 _diffrn_reflns_av_R_equivalents 0.0660 _diffrn_reflns_av_sigmaI/netI 0.0639 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 27.94 _reflns_number_total 10024 _reflns_number_gt 7222 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement Denzo _computing_data_reduction 'Denzo & Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The crystallographic refinement was carried out on SQUEEZEd data (via the PLATON software, Spek, 2003). The solvent-accessible void amounts to 1272 \%A^3^. The residual electron density within them was assessed to be 172 e. Four molecules of uncoordinated pyridine solvent are diffused within these voids and could not be modeled by discrete atoms. The conventional refinement of the porphyrin-only model converged at R = 0.087. The analyzed crystal is a racemic twin. ; _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^)+(0.0972P)^2^+0.2321P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.29(3) _refine_ls_number_reflns 10024 _refine_ls_number_parameters 478 _refine_ls_number_restraints 37 _refine_ls_R_factor_all 0.0865 _refine_ls_R_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.1619 _refine_ls_wR_factor_gt 0.1484 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.011 _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 Cu1 Cu 0.0000 0.85267(6) 0.0000 0.0307(4) Uani 1 2 d S . . C1 C -0.0384(4) 0.7178(4) 0.0821(10) 0.034(2) Uani 1 1 d . . . C2 C -0.0760(4) 0.6856(4) 0.1773(10) 0.041(2) Uani 1 1 d . . . H2 H -0.0769 0.6407 0.2016 0.050 Uiso 1 1 calc R . . C3 C -0.1098(4) 0.7338(4) 0.2243(10) 0.040(2) Uani 1 1 d . . . H3 H -0.1382 0.7289 0.2899 0.048 Uiso 1 1 calc R . . C4 C -0.0940(4) 0.7926(4) 0.1555(10) 0.037(2) Uani 1 1 d . . . C5 C -0.1226(4) 0.8533(4) 0.1652(11) 0.035(2) Uani 1 1 d . . . C6 C -0.1051(3) 0.9099(4) 0.1129(9) 0.0336(18) Uani 1 1 d . . . C7 C -0.1325(5) 0.9685(5) 0.1117(13) 0.052(3) Uani 1 1 d . . . H7 H -0.1701 0.9737 0.1319 0.062 Uiso 1 1 calc R . . C8 C -0.0975(4) 1.0191(4) 0.0767(10) 0.037(2) Uani 1 1 d . . . H8 H -0.1048 1.0645 0.0757 0.045 Uiso 1 1 calc R . . C9 C -0.0477(4) 0.9862(4) 0.0425(10) 0.0358(19) Uani 1 1 d . . . C10 C 0.0000 1.0185(6) 0.0000 0.040(3) Uani 1 2 d S . . C11 C 0.0000 0.6854(5) 0.0000 0.027(2) Uani 1 2 d S . . N12 N -0.0480(3) 0.7832(3) 0.0764(8) 0.0350(16) Uani 1 1 d . . . N13 N -0.0513(3) 0.9210(3) 0.0633(8) 0.0338(16) Uani 1 1 d . . . C14 C 0.0000 0.6136(8) 0.0000 0.046(3) Uani 1 2 d S . . C15 C 0.0456(4) 0.5775(5) 0.0567(11) 0.049(2) Uani 1 1 d . . . H15 H 0.0775 0.5994 0.0989 0.059 Uiso 1 1 calc R . . C16 C 0.0450(5) 0.5111(4) 0.0524(11) 0.050(2) Uani 1 1 d . . . H16 H 0.0775 0.4882 0.0875 0.060 Uiso 1 1 calc R . . N17 N 0.0000 0.4766(6) 0.0000 0.047(3) Uani 1 2 d S . . C18 C -0.1779(4) 0.8506(4) 0.2239(10) 0.0326(18) Uani 1 1 d . . . C19 C -0.1925(4) 0.8874(4) 0.3386(9) 0.0363(18) Uani 1 1 d . . . H19 H -0.1650 0.9129 0.3916 0.044 Uiso 1 1 calc R . . C20 C -0.2470(4) 0.8892(4) 0.3819(10) 0.042(2) Uani 1 1 d . . . H20 H -0.2563 0.9164 0.4607 0.050 Uiso 1 1 calc R . . C21 C -0.2870(4) 0.8503(4) 0.3070(10) 0.038(2) Uani 1 1 d . . . C22 C -0.2741(5) 0.8105(5) 0.1885(11) 0.049(2) Uani 1 1 d . . . H22 H -0.3015 0.7851 0.1350 0.059 Uiso 1 1 calc R . . C23 C -0.2198(4) 0.8103(5) 0.1540(12) 0.048(2) Uani 1 1 d . . . H23 H -0.2097 0.7816 0.0789 0.057 Uiso 1 1 calc R . . I24 I -0.36936(3) 0.85284(3) 0.36553(9) 0.0536(3) Uani 1 1 d . . . C25 C 0.0000 1.0937(7) 0.0000 0.0390(13) Uani 1 2 d SU . . C26 C -0.0270(4) 1.1260(4) -0.1125(10) 0.0390(12) Uani 1 1 d U . . H26 H -0.0451 1.1025 -0.1921 0.047 Uiso 1 1 calc R . . C27 C -0.0283(4) 1.1924(4) -0.1129(10) 0.0390(12) Uani 1 1 d U . . H27 H -0.0488 1.2145 -0.1909 0.047 Uiso 1 1 calc R . . C28 C 0.0000 1.2287(6) 0.0000 0.0385(13) Uani 1 2 d SU . . I29 I 0.0000 1.32926(4) 0.0000 0.0477(3) Uani 1 2 d S . . Cu2 Cu 0.0000 0.72862(6) 0.5000 0.0333(4) Uani 1 2 d S . . C30 C -0.0468(4) 0.5943(4) 0.5414(10) 0.037(2) Uani 1 1 d . . . C31 C -0.0969(4) 0.5623(4) 0.5735(10) 0.040(2) Uani 1 1 d . . . H31 H -0.1047 0.5172 0.5624 0.048 Uiso 1 1 calc R . . C32 C -0.1308(3) 0.6077(4) 0.6220(9) 0.028(2) Uani 1 1 d . . . H32 H -0.1668 0.6012 0.6532 0.033 Uiso 1 1 calc R . . C33 C -0.1007(4) 0.6694(4) 0.6173(11) 0.040(2) Uani 1 1 d . . . C34 C -0.1213(4) 0.7303(4) 0.6677(10) 0.037(2) Uani 1 1 d . . . C35 C -0.0942(4) 0.7881(4) 0.6597(11) 0.041(2) Uani 1 1 d . . . C36 C -0.1100(4) 0.8481(4) 0.7168(13) 0.043(2) Uani 1 1 d . . . H36 H -0.1405 0.8554 0.7741 0.052 Uiso 1 1 calc R . . C37 C -0.0746(4) 0.8932(4) 0.6766(11) 0.045(2) Uani 1 1 d . . . H37 H -0.0740 0.9378 0.7031 0.054 Uiso 1 1 calc R . . C38 C -0.0373(4) 0.8602(5) 0.5842(10) 0.041(2) Uani 1 1 d . . . C39 C 0.0000 0.8973(6) 0.5000 0.043(3) Uani 1 2 d S . . C40 C 0.0000 0.5605(7) 0.5000 0.044(3) Uani 1 2 d S . . N41 N -0.0515(3) 0.6601(3) 0.5626(8) 0.0373(16) Uani 1 1 d . . . N42 N -0.0488(3) 0.7968(3) 0.5783(8) 0.0350(16) Uani 1 1 d . . . C43 C 0.0000 0.4908(6) 0.5000 0.036(3) Uani 1 2 d S . . C44 C 0.0260(5) 0.4555(4) 0.6158(11) 0.048(2) Uani 1 1 d . . . H44 H 0.0442 0.4773 0.6979 0.058 Uiso 1 1 calc R . . C45 C 0.0253(5) 0.3870(4) 0.6104(11) 0.051(2) Uani 1 1 d . . . H45 H 0.0437 0.3632 0.6892 0.061 Uiso 1 1 calc R . . N46 N 0.0000 0.3552(6) 0.5000 0.059(4) Uani 1 2 d S . . C47 C -0.1793(4) 0.7306(4) 0.7227(12) 0.038(2) Uani 1 1 d . . . C48 C -0.2192(4) 0.7686(4) 0.6533(11) 0.045(2) Uani 1 1 d . . . H48 H -0.2110 0.7949 0.5722 0.054 Uiso 1 1 calc R . . C49 C -0.2727(4) 0.7686(5) 0.7024(12) 0.045(2) Uani 1 1 d . . . H49 H -0.2998 0.7982 0.6616 0.054 Uiso 1 1 calc R . . C50 C -0.2854(4) 0.7264(4) 0.8074(12) 0.044(2) Uani 1 1 d . . . C51 C -0.2463(4) 0.6912(4) 0.8817(10) 0.0374(19) Uani 1 1 d . . . H51 H -0.2555 0.6651 0.9624 0.045 Uiso 1 1 calc R . . C52 C -0.1919(4) 0.6924(4) 0.8410(10) 0.043(2) Uani 1 1 d . . . H52 H -0.1639 0.6674 0.8937 0.052 Uiso 1 1 calc R . . I53 I -0.36847(3) 0.72238(3) 0.86573(9) 0.0570(3) Uani 1 1 d . . . C54 C 0.0000 0.9697(6) 0.5000 0.0412(14) Uani 1 2 d SU . . C55 C 0.0459(4) 1.0028(4) 0.5520(11) 0.0420(13) Uani 1 1 d U . . H55 H 0.0785 0.9799 0.5856 0.050 Uiso 1 1 calc R . . C56 C 0.0450(4) 1.0720(4) 0.5558(11) 0.0423(13) Uani 1 1 d U . . H56 H 0.0762 1.0952 0.5980 0.051 Uiso 1 1 calc R . . C57 C 0.0000 1.1049(5) 0.5000 0.0419(14) Uani 1 2 d SU . . I58 I 0.0000 1.20644(4) 0.5000 0.0490(3) Uani 1 2 d S . . 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 Cu1 0.0337(9) 0.0201(7) 0.0391(9) 0.000 0.0079(7) 0.000 C1 0.042(5) 0.017(4) 0.045(5) -0.001(3) 0.019(4) 0.001(3) C2 0.060(7) 0.030(4) 0.034(4) 0.001(3) 0.009(4) -0.009(4) C3 0.057(7) 0.034(4) 0.029(5) 0.012(3) 0.005(4) -0.005(4) C4 0.048(6) 0.026(4) 0.041(5) 0.000(3) 0.019(4) 0.011(3) C5 0.029(5) 0.024(4) 0.053(5) -0.005(4) 0.002(4) -0.002(3) C6 0.023(4) 0.042(5) 0.038(4) -0.006(3) 0.009(3) 0.009(3) C7 0.051(8) 0.046(7) 0.057(6) -0.005(4) 0.007(5) -0.001(4) C8 0.039(5) 0.022(4) 0.051(5) 0.007(3) 0.003(4) -0.001(3) C9 0.031(5) 0.027(4) 0.050(5) 0.000(3) 0.006(4) 0.008(3) C10 0.039(8) 0.048(8) 0.032(6) 0.000 0.005(6) 0.000 C11 0.019(6) 0.027(6) 0.033(6) 0.000 -0.004(5) 0.000 N12 0.029(4) 0.028(3) 0.047(4) 0.002(3) 0.002(3) 0.013(3) N13 0.029(4) 0.024(3) 0.049(4) 0.001(3) 0.010(3) -0.002(3) C14 0.032(7) 0.057(9) 0.048(8) 0.000 0.005(6) 0.000 C15 0.045(6) 0.039(5) 0.060(6) 0.006(4) -0.015(4) 0.007(4) C16 0.054(6) 0.037(5) 0.058(6) 0.003(4) -0.008(5) 0.003(4) N17 0.051(7) 0.041(6) 0.052(6) 0.000 0.012(5) 0.000 C18 0.030(5) 0.036(4) 0.032(4) -0.003(3) 0.003(4) 0.000(3) C19 0.038(5) 0.032(4) 0.039(4) 0.001(3) 0.006(4) 0.002(3) C20 0.046(6) 0.036(4) 0.044(5) -0.002(3) 0.020(4) -0.004(4) C21 0.030(5) 0.045(5) 0.038(5) 0.001(3) 0.006(4) 0.003(3) C22 0.055(6) 0.050(5) 0.040(5) -0.007(4) -0.006(4) -0.013(4) C23 0.028(5) 0.051(5) 0.066(6) -0.024(4) 0.018(4) -0.007(4) I24 0.0363(5) 0.0579(4) 0.0678(6) 0.0017(3) 0.0110(4) 0.0030(3) C25 0.047(3) 0.031(3) 0.041(3) 0.000 0.013(3) 0.000 C26 0.047(3) 0.031(2) 0.040(3) -0.0001(8) 0.013(2) 0.0006(8) C27 0.047(3) 0.031(2) 0.041(3) 0.0001(8) 0.013(2) 0.0005(8) C28 0.046(3) 0.030(3) 0.041(3) 0.000 0.013(3) 0.000 I29 0.0529(6) 0.0256(4) 0.0669(7) 0.000 0.0195(5) 0.000 Cu2 0.0343(10) 0.0301(9) 0.0366(9) 0.000 0.0087(8) 0.000 C30 0.046(6) 0.036(5) 0.031(4) 0.001(3) 0.011(4) 0.000(4) C31 0.040(5) 0.032(4) 0.050(5) 0.008(3) 0.016(4) 0.005(3) C32 0.016(4) 0.030(5) 0.039(5) -0.007(3) 0.014(3) -0.005(2) C33 0.039(6) 0.034(5) 0.046(5) 0.000(4) 0.000(4) 0.013(4) C34 0.051(6) 0.031(5) 0.032(4) -0.004(3) 0.014(4) -0.004(3) C35 0.037(5) 0.039(5) 0.045(5) -0.003(4) -0.001(4) 0.011(4) C36 0.034(5) 0.030(4) 0.069(7) 0.016(4) 0.022(5) 0.007(3) C37 0.052(6) 0.030(4) 0.054(5) -0.009(4) 0.018(5) -0.002(4) C38 0.038(6) 0.050(5) 0.032(5) -0.007(4) -0.006(4) 0.008(4) C39 0.044(9) 0.022(6) 0.062(9) 0.000 0.003(7) 0.000 C40 0.056(10) 0.043(8) 0.036(7) 0.000 0.015(6) 0.000 N41 0.040(5) 0.039(4) 0.034(4) 0.004(3) 0.010(3) -0.004(3) N42 0.042(5) 0.026(4) 0.038(4) 0.002(3) 0.008(3) 0.007(3) C43 0.041(6) 0.030(6) 0.041(7) 0.000 0.023(5) 0.000 C44 0.062(6) 0.038(4) 0.045(5) -0.001(4) 0.012(5) -0.011(4) C45 0.067(7) 0.034(5) 0.053(6) 0.007(4) 0.023(5) 0.004(4) N46 0.048(7) 0.032(5) 0.104(11) 0.000 0.051(8) 0.000 C47 0.037(6) 0.025(4) 0.052(6) 0.002(3) 0.015(4) 0.004(3) C48 0.050(6) 0.037(5) 0.049(5) 0.018(4) 0.015(5) 0.010(4) C49 0.019(4) 0.052(5) 0.066(6) 0.015(4) 0.016(4) 0.000(3) C50 0.031(5) 0.046(6) 0.055(6) -0.009(4) 0.007(5) 0.013(4) C51 0.038(5) 0.032(4) 0.043(5) 0.002(3) 0.006(4) 0.004(3) C52 0.043(6) 0.041(5) 0.048(5) 0.003(4) 0.013(4) 0.011(4) I53 0.0351(5) 0.0722(6) 0.0652(6) -0.0064(3) 0.0140(4) -0.0034(3) C54 0.043(4) 0.018(3) 0.063(4) 0.000 0.005(3) 0.000 C55 0.044(3) 0.019(2) 0.064(4) -0.0002(8) 0.005(3) -0.0004(8) C56 0.044(3) 0.019(2) 0.064(4) -0.0002(8) 0.005(3) -0.0003(8) C57 0.044(4) 0.019(3) 0.063(4) 0.000 0.006(3) 0.000 I58 0.0629(7) 0.0348(5) 0.0506(5) 0.000 0.0136(5) 0.000 _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 Cu1 N13 1.991(7) 2 ? Cu1 N13 1.991(7) . ? Cu1 N12 2.002(8) 2 ? Cu1 N12 2.002(8) . ? C1 N12 1.364(10) . ? C1 C11 1.407(10) . ? C1 C2 1.465(12) . ? C2 C3 1.376(14) . ? C2 H2 0.9500 . ? C3 C4 1.429(11) . ? C3 H3 0.9500 . ? C4 N12 1.388(11) . ? C4 C5 1.434(12) . ? C5 C6 1.340(13) . ? C5 C18 1.482(12) . ? C6 C7 1.375(14) . ? C6 N13 1.432(10) . ? C7 C8 1.396(14) . ? C7 H7 0.9500 . ? C8 C9 1.440(12) . ? C8 H8 0.9500 . ? C9 N13 1.359(10) . ? C9 C10 1.414(11) . ? C10 C9 1.414(11) 2 ? C10 C25 1.545(19) . ? C11 C1 1.407(10) 2 ? C11 C14 1.48(2) . ? C14 C15 1.397(13) . ? C14 C15 1.397(13) 2 ? C15 C16 1.367(14) . ? C15 H15 0.9500 . ? C16 N17 1.358(12) . ? C16 H16 0.9500 . ? N17 C16 1.358(12) 2 ? C18 C19 1.360(12) . ? C18 C23 1.422(13) . ? C19 C20 1.409(12) . ? C19 H19 0.9500 . ? C20 C21 1.393(13) . ? C20 H20 0.9500 . ? C21 C22 1.409(13) . ? C21 I24 2.108(9) . ? C22 C23 1.377(14) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C25 C26 1.347(11) 2 ? C25 C26 1.347(11) . ? C26 C27 1.366(12) . ? C26 H26 0.9500 . ? C27 C28 1.405(11) . ? C27 H27 0.9500 . ? C28 C27 1.405(11) 2 ? C28 I29 2.068(11) . ? Cu2 N41 1.995(7) 2_556 ? Cu2 N41 1.995(7) . ? Cu2 N42 2.001(7) 2_556 ? Cu2 N42 2.001(7) . ? C30 N41 1.374(11) . ? C30 C40 1.408(11) . ? C30 C31 1.431(13) . ? C31 C32 1.341(11) . ? C31 H31 0.9500 . ? C32 C33 1.467(12) . ? C32 H32 0.9500 . ? C33 N41 1.341(12) . ? C33 C34 1.436(12) . ? C34 C35 1.363(13) . ? C34 C47 1.530(13) . ? C35 N42 1.386(13) . ? C35 C36 1.405(13) . ? C36 C37 1.333(13) . ? C36 H36 0.9500 . ? C37 C38 1.451(13) . ? C37 H37 0.9500 . ? C38 N42 1.335(12) . ? C38 C39 1.447(12) . ? C39 C38 1.447(12) 2_556 ? C39 C54 1.489(17) . ? C40 C30 1.408(11) 2_556 ? C40 C43 1.433(18) . ? C43 C44 1.390(12) . ? C43 C44 1.390(12) 2_556 ? C44 C45 1.408(13) . ? C44 H44 0.9500 . ? C45 N46 1.311(12) . ? C45 H45 0.9500 . ? N46 C45 1.311(12) 2_556 ? C47 C48 1.360(14) . ? C47 C52 1.387(13) . ? C48 C49 1.404(12) . ? C48 H48 0.9500 . ? C49 C50 1.344(14) . ? C49 H49 0.9500 . ? C50 C51 1.334(13) . ? C50 I53 2.125(10) . ? C51 C52 1.399(13) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C54 C55 1.358(11) . ? C54 C55 1.359(11) 2_556 ? C55 C56 1.425(11) . ? C55 H55 0.9500 . ? C56 C57 1.349(11) . ? C56 H56 0.9500 . ? C57 C56 1.349(11) 2_556 ? C57 I58 2.089(10) . ? 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 N13 Cu1 N13 90.2(4) 2 . ? N13 Cu1 N12 90.6(3) 2 2 ? N13 Cu1 N12 176.0(3) . 2 ? N13 Cu1 N12 176.0(3) 2 . ? N13 Cu1 N12 90.6(3) . . ? N12 Cu1 N12 88.9(4) 2 . ? N12 C1 C11 124.4(8) . . ? N12 C1 C2 110.9(7) . . ? C11 C1 C2 124.6(8) . . ? C3 C2 C1 105.8(7) . . ? C3 C2 H2 127.1 . . ? C1 C2 H2 127.1 . . ? C2 C3 C4 106.7(8) . . ? C2 C3 H3 126.7 . . ? C4 C3 H3 126.7 . . ? N12 C4 C5 124.5(8) . . ? N12 C4 C3 111.3(7) . . ? C5 C4 C3 124.2(8) . . ? C6 C5 C4 124.5(8) . . ? C6 C5 C18 118.8(8) . . ? C4 C5 C18 116.5(8) . . ? C5 C6 C7 126.7(9) . . ? C5 C6 N13 124.9(8) . . ? C7 C6 N13 108.0(8) . . ? C6 C7 C8 110.7(10) . . ? C6 C7 H7 124.6 . . ? C8 C7 H7 124.6 . . ? C7 C8 C9 103.5(7) . . ? C7 C8 H8 128.2 . . ? C9 C8 H8 128.2 . . ? N13 C9 C10 124.4(8) . . ? N13 C9 C8 111.7(7) . . ? C10 C9 C8 123.8(8) . . ? C9 C10 C9 123.9(11) 2 . ? C9 C10 C25 118.0(6) 2 . ? C9 C10 C25 118.0(6) . . ? C1 C11 C1 123.4(10) 2 . ? C1 C11 C14 118.3(5) 2 . ? C1 C11 C14 118.3(5) . . ? C1 N12 C4 105.1(7) . . ? C1 N12 Cu1 127.9(6) . . ? C4 N12 Cu1 126.4(5) . . ? C9 N13 C6 105.7(7) . . ? C9 N13 Cu1 127.5(6) . . ? C6 N13 Cu1 125.8(5) . . ? C15 C14 C15 115.8(15) . 2 ? C15 C14 C11 122.1(8) . . ? C15 C14 C11 122.1(8) 2 . ? C16 C15 C14 121.0(11) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? N17 C16 C15 122.6(10) . . ? N17 C16 H16 118.7 . . ? C15 C16 H16 118.7 . . ? C16 N17 C16 116.9(12) . 2 ? C19 C18 C23 116.7(8) . . ? C19 C18 C5 123.6(8) . . ? C23 C18 C5 119.6(7) . . ? C18 C19 C20 122.4(9) . . ? C18 C19 H19 118.8 . . ? C20 C19 H19 118.8 . . ? C21 C20 C19 118.7(8) . . ? C21 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C20 C21 C22 121.4(9) . . ? C20 C21 I24 119.9(6) . . ? C22 C21 I24 118.6(7) . . ? C23 C22 C21 116.7(9) . . ? C23 C22 H22 121.6 . . ? C21 C22 H22 121.6 . . ? C22 C23 C18 123.9(8) . . ? C22 C23 H23 118.0 . . ? C18 C23 H23 118.0 . . ? C26 C25 C26 120.7(13) 2 . ? C26 C25 C10 119.6(6) 2 . ? C26 C25 C10 119.6(6) . . ? C25 C26 C27 120.4(9) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C26 C27 C28 121.3(9) . . ? C26 C27 H27 119.4 . . ? C28 C27 H27 119.4 . . ? C27 C28 C27 115.7(11) 2 . ? C27 C28 I29 122.1(5) 2 . ? C27 C28 I29 122.1(5) . . ? N41 Cu2 N41 90.2(4) 2_556 . ? N41 Cu2 N42 89.5(3) 2_556 2_556 ? N41 Cu2 N42 175.6(3) . 2_556 ? N41 Cu2 N42 175.6(3) 2_556 . ? N41 Cu2 N42 89.5(3) . . ? N42 Cu2 N42 91.1(4) 2_556 . ? N41 C30 C40 127.0(9) . . ? N41 C30 C31 110.1(8) . . ? C40 C30 C31 122.9(8) . . ? C32 C31 C30 107.3(7) . . ? C32 C31 H31 126.3 . . ? C30 C31 H31 126.3 . . ? C31 C32 C33 105.9(7) . . ? C31 C32 H32 127.0 . . ? C33 C32 H32 127.0 . . ? N41 C33 C34 125.8(9) . . ? N41 C33 C32 110.2(7) . . ? C34 C33 C32 124.0(9) . . ? C35 C34 C33 124.2(9) . . ? C35 C34 C47 118.2(7) . . ? C33 C34 C47 117.5(8) . . ? C34 C35 N42 123.2(8) . . ? C34 C35 C36 127.0(9) . . ? N42 C35 C36 109.6(8) . . ? C37 C36 C35 108.0(9) . . ? C37 C36 H36 126.0 . . ? C35 C36 H36 126.0 . . ? C36 C37 C38 106.2(8) . . ? C36 C37 H37 126.9 . . ? C38 C37 H37 126.9 . . ? N42 C38 C39 129.1(9) . . ? N42 C38 C37 110.0(8) . . ? C39 C38 C37 120.3(9) . . ? C38 C39 C38 116.4(11) 2_556 . ? C38 C39 C54 121.8(6) 2_556 . ? C38 C39 C54 121.8(6) . . ? C30 C40 C30 120.8(12) 2_556 . ? C30 C40 C43 119.6(6) 2_556 . ? C30 C40 C43 119.6(6) . . ? C33 N41 C30 106.2(7) . . ? C33 N41 Cu2 126.9(6) . . ? C30 N41 Cu2 126.5(6) . . ? C38 N42 C35 106.1(7) . . ? C38 N42 Cu2 124.8(7) . . ? C35 N42 Cu2 128.1(6) . . ? C44 C43 C44 117.0(12) . 2_556 ? C44 C43 C40 121.5(6) . . ? C44 C43 C40 121.5(6) 2_556 . ? C43 C44 C45 119.5(10) . . ? C43 C44 H44 120.2 . . ? C45 C44 H44 120.2 . . ? N46 C45 C44 122.0(10) . . ? N46 C45 H45 119.0 . . ? C44 C45 H45 119.0 . . ? C45 N46 C45 120.1(12) . 2_556 ? C48 C47 C52 119.6(9) . . ? C48 C47 C34 119.4(8) . . ? C52 C47 C34 121.0(9) . . ? C47 C48 C49 119.6(8) . . ? C47 C48 H48 120.2 . . ? C49 C48 H48 120.2 . . ? C50 C49 C48 119.6(9) . . ? C50 C49 H49 120.2 . . ? C48 C49 H49 120.2 . . ? C51 C50 C49 121.3(9) . . ? C51 C50 I53 120.1(7) . . ? C49 C50 I53 118.5(7) . . ? C50 C51 C52 120.2(8) . . ? C50 C51 H51 119.9 . . ? C52 C51 H51 119.9 . . ? C47 C52 C51 119.0(9) . . ? C47 C52 H52 120.5 . . ? C51 C52 H52 120.5 . . ? C55 C54 C55 119.8(12) . 2_556 ? C55 C54 C39 120.1(6) . . ? C55 C54 C39 120.1(6) 2_556 . ? C54 C55 C56 119.7(10) . . ? C54 C55 H55 120.2 . . ? C56 C55 H55 120.2 . . ? C57 C56 C55 120.4(9) . . ? C57 C56 H56 119.8 . . ? C55 C56 H56 119.8 . . ? C56 C57 C56 119.8(11) . 2_556 ? C56 C57 I58 120.1(5) . . ? C56 C57 I58 120.1(5) 2_556 . ? # start Validation Reply Form _vrf_PLAT111_Compound-3 ; PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry .... 100 PerFi RESPONSE: All porphyrin molecules point in the same direction with their pyridyl groups, and thus the crystal structure cannot be centrosymmetric. ; _vrf_PLAT112_Compound-3 ; PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... c RESPONSE: All porphyrin molecules point in the same direction with their pyridyl groups, and thus the crystal structure cannot be centrosymmetric. ; _vrf_PLAT113_Compound-3 ; PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup . C2/c RESPONSE: All porphyrin molecules point in the same direction with their pyridyl groups, and thus the crystal structure cannot be centrosymmetric. ; _vrf_PLAT431_Compound-3 ; PROBLEM: Short Inter HL..A Contact I29 ...N17 .. 3.03 Ang. RESPONSE: These contacts represent specific inter-porphyrin attractive interactions. ; # end Validation Reply Form _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.94 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 3.380 _refine_diff_density_min -0.965 _refine_diff_density_rms 0.141 #============================END=============================