Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2011 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ; Co, Ni, Cu, Zn and Hg complexes of bis-(phenyl)-diisoindol-aza-methene ; _publ_section_abstract ; A series of new bidentate metal complexes with aza-bis- (phenyl)-diisoindolemethene as organic ligand and Co(II), Ni(II), Cu(II), Zn(II) and Hg(II) as central metal ions was synthesized and characterized. The spectroscopic properties of these homoleptic metal-(II) complexes were investigated experimentally as well as theoretically with density functional theory (DFT). A degenerated HOMO of the Zn-complex combined with a partially ligand-to-metal charge transfer character leads to shoulders in the absorption spectra in the visible regime around 650 nm, together with the highest extinction observed for this ligand system so far. The electrochemical behavior in dependence of the central metal ions was determined by cyclic voltammetry and the results display a clear trend of decreasing oxidation and increasing reduction potential for the first-row transition metals. Single crystals x-ray diffraction of the Co and the Zn complexes revealed a pseudotetrahedral coordination for each structure. The thermal stability was examined with thermogravimetric analysis, showing a correlation with the ionization potential and a remarkable thermal stability up to 460degC for the Zn complex. ; _publ_contact_author_name 'Roland Gresser' _publ_contact_author_address ;Institut f\"ur Angewandte Photophysik Technische Universit\"at Dresden George-B\"ahr-Stra\&se 1 01062 Dresden ; _publ_contact_author_email Roland.Gresser@iapp.de _publ_contact_author_phone '+49 351 463 34389' _publ_contact_author_fax '+49 351 463 37065 ' loop_ _publ_author_name _publ_author_address H.Hartmann ;Institut f\"ur Angewandte Photophysik Technische Universit\"at Dresden George-B\"ahr-Stra\&se 1 01062 Dresden ; R.Gresser ;Institut f\"ur Angewandte Photophysik Technische Universit\"at Dresden George-B\"ahr-Stra\&se 1 01062 Dresden ; data_Co-Complex _database_code_depnum_ccdc_archive 'CCDC 801539' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59.50 H40 Co N6' _chemical_formula_weight 897.91 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' Co Co 0.3494 0.9721 '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' '-x, -y, -z' _cell_length_a 12.229(5) _cell_length_b 13.097(5) _cell_length_c 16.199(5) _cell_angle_alpha 113.080(5) _cell_angle_beta 99.950(5) _cell_angle_gamma 98.860(5) _cell_volume 2279.4(15) _cell_formula_units_Z 2 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used 293 _cell_measurement_theta_min 4.13 _cell_measurement_theta_max 24.01 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.308 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 0.424 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9449 _exptl_absorpt_correction_T_max 0.9656 _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick,Bruker AXS Inc.,2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59570 _diffrn_reflns_av_R_equivalents 0.0583 _diffrn_reflns_av_sigmaI/netI 0.0347 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 25.40 _reflns_number_total 8340 _reflns_number_gt 6389 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1999)' _computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)' _computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SIR97 - J. Appl. Cryst. (1999) 32, 115-119' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+1.9676P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8340 _refine_ls_number_parameters 620 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0773 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1119 _refine_ls_wR_factor_gt 0.0938 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_restrained_S_all 1.202 _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 C57 C 1.122(2) 1.078(4) 1.121(3) 0.20(2) Uani 0.50 1 d P A -1 H57A H 1.0971 1.0647 1.1701 0.294 Uiso 0.50 1 calc PR A -1 H57B H 1.1358 1.1586 1.1368 0.294 Uiso 0.50 1 calc PR A -1 H57C H 1.1914 1.0540 1.1149 0.294 Uiso 0.50 1 calc PR A -1 C60 C 0.955(2) 0.8454(13) 0.8963(16) 0.170(11) Uani 0.50 1 d PG A -1 H60 H 0.9558 0.7714 0.8570 0.204 Uiso 0.50 1 calc PR A -1 C61 C 0.8695(18) 0.895(2) 0.8717(11) 0.20(2) Uani 0.50 1 d PG A -1 H61 H 0.8133 0.8538 0.8161 0.245 Uiso 0.50 1 calc PR A -1 C62 C 0.8680(13) 1.005(2) 0.9304(14) 0.186(18) Uani 0.50 1 d PG A -1 H62 H 0.8109 1.0382 0.9139 0.223 Uiso 0.50 1 calc PR A -1 C63 C 0.9519(15) 1.0663(13) 1.0135(12) 0.132(10) Uani 0.50 1 d PG A -1 H63 H 0.9510 1.1402 1.0527 0.158 Uiso 0.50 1 calc PR A -1 C58 C 1.0373(12) 1.0170(15) 1.0380(11) 0.124(5) Uani 0.50 1 d PG A -1 C59 C 1.0388(17) 0.9065(15) 0.9794(17) 0.160(15) Uani 0.50 1 d PG A -1 H59 H 1.0959 0.8735 0.9958 0.192 Uiso 0.50 1 calc PR A -1 C1 C 0.3398(2) 0.3592(2) 0.65961(18) 0.0331(6) Uani 1 1 d . . . C2 C 0.2207(2) 0.3556(2) 0.62853(19) 0.0354(6) Uani 1 1 d . . . C3 C 0.1660(3) 0.4103(3) 0.5814(2) 0.0452(7) Uani 1 1 d . . . H3 H 0.2077 0.4592 0.5627 0.054 Uiso 1 1 calc R . . C4 C 0.0483(3) 0.3899(3) 0.5631(3) 0.0578(9) Uani 1 1 d . . . H4 H 0.0102 0.4245 0.5307 0.069 Uiso 1 1 calc R . . C5 C -0.0149(3) 0.3183(3) 0.5923(3) 0.0589(9) Uani 1 1 d . . . H5 H -0.0941 0.3071 0.5798 0.071 Uiso 1 1 calc R . . C6 C 0.0380(2) 0.2639(3) 0.6394(2) 0.0492(8) Uani 1 1 d . . . H6 H -0.0043 0.2173 0.6595 0.059 Uiso 1 1 calc R . . C7 C 0.1573(2) 0.2808(2) 0.6560(2) 0.0383(6) Uani 1 1 d . . . C8 C 0.2391(2) 0.2402(2) 0.7023(2) 0.0376(6) Uani 1 1 d . . . C9 C 0.2140(3) 0.1550(3) 0.7382(2) 0.0461(8) Uani 1 1 d . . . C10 C 0.2794(3) 0.1640(3) 0.8212(3) 0.0604(9) Uani 1 1 d . . . H10 H 0.3399 0.2278 0.8575 0.072 Uiso 1 1 calc R . . C11 C 0.2551(4) 0.0784(4) 0.8502(4) 0.0860(14) Uani 1 1 d . . . H11 H 0.2994 0.0847 0.9056 0.103 Uiso 1 1 calc R . . C12 C 0.1655(5) -0.0157(4) 0.7971(5) 0.1022(18) Uani 1 1 d . . . H12 H 0.1495 -0.0729 0.8168 0.123 Uiso 1 1 calc R . . C13 C 0.0995(4) -0.0264(4) 0.7154(4) 0.0985(17) Uani 1 1 d . . . H13 H 0.0390 -0.0904 0.6801 0.118 Uiso 1 1 calc R . . C14 C 0.1230(3) 0.0585(3) 0.6853(3) 0.0675(11) Uani 1 1 d . . . H14 H 0.0780 0.0512 0.6297 0.081 Uiso 1 1 calc R . . C15 C 0.5349(2) 0.4192(2) 0.66384(18) 0.0330(6) Uani 1 1 d . . . C16 C 0.6230(2) 0.4935(2) 0.65052(19) 0.0358(6) Uani 1 1 d . . . C17 C 0.6187(3) 0.5708(2) 0.6112(2) 0.0457(7) Uani 1 1 d . . . H17 H 0.5493 0.5830 0.5882 0.055 Uiso 1 1 calc R . . C18 C 0.7204(3) 0.6286(3) 0.6076(3) 0.0569(9) Uani 1 1 d . . . H18 H 0.7193 0.6797 0.5808 0.068 Uiso 1 1 calc R . . C19 C 0.8253(3) 0.6120(3) 0.6434(3) 0.0576(9) Uani 1 1 d . . . H19 H 0.8926 0.6529 0.6403 0.069 Uiso 1 1 calc R . . C20 C 0.8316(3) 0.5365(3) 0.6830(2) 0.0480(7) Uani 1 1 d . . . H20 H 0.9017 0.5256 0.7062 0.058 Uiso 1 1 calc R . . C21 C 0.7284(2) 0.4765(2) 0.68735(19) 0.0376(6) Uani 1 1 d . . . C22 C 0.7018(2) 0.3906(2) 0.71993(19) 0.0355(6) Uani 1 1 d . . . C23 C 0.7818(2) 0.3453(3) 0.7660(2) 0.0386(6) Uani 1 1 d . . . C24 C 0.7570(3) 0.2319(3) 0.7522(2) 0.0505(8) Uani 1 1 d . . . H24 H 0.6898 0.1816 0.7098 0.061 Uiso 1 1 calc R . . C25 C 0.8316(3) 0.1929(4) 0.8010(3) 0.0695(11) Uani 1 1 d . . . H25 H 0.8139 0.1168 0.7915 0.083 Uiso 1 1 calc R . . C26 C 0.9315(4) 0.2663(4) 0.8631(3) 0.0811(13) Uani 1 1 d . . . H26 H 0.9811 0.2403 0.8961 0.097 Uiso 1 1 calc R . . C27 C 0.9580(3) 0.3780(4) 0.8764(3) 0.0741(12) Uani 1 1 d . . . H27 H 1.0264 0.4271 0.9178 0.089 Uiso 1 1 calc R . . C28 C 0.8846(3) 0.4187(3) 0.8290(2) 0.0527(8) Uani 1 1 d . . . H28 H 0.9035 0.4949 0.8390 0.063 Uiso 1 1 calc R . . C29 C 0.4969(2) 0.0407(2) 0.7664(2) 0.0384(6) Uani 1 1 d . . . C30 C 0.4476(3) -0.0810(2) 0.7172(2) 0.0424(7) Uani 1 1 d . . . C31 C 0.4503(3) -0.1714(3) 0.7427(3) 0.0552(8) Uani 1 1 d . . . H31 H 0.4880 -0.1582 0.8023 0.066 Uiso 1 1 calc R . . C32 C 0.3951(3) -0.2807(3) 0.6765(3) 0.0629(10) Uani 1 1 d . . . H32 H 0.3948 -0.3417 0.6925 0.075 Uiso 1 1 calc R . . C33 C 0.3398(3) -0.3025(3) 0.5864(3) 0.0600(9) Uani 1 1 d . . . H33 H 0.3057 -0.3776 0.5431 0.072 Uiso 1 1 calc R . . C34 C 0.3349(3) -0.2144(2) 0.5604(2) 0.0496(8) Uani 1 1 d . . . H34 H 0.2973 -0.2289 0.5005 0.060 Uiso 1 1 calc R . . C35 C 0.3883(2) -0.1025(2) 0.6272(2) 0.0402(7) Uani 1 1 d . . . C36 C 0.4042(2) 0.0068(2) 0.6235(2) 0.0364(6) Uani 1 1 d . . . C37 C 0.3576(2) 0.0320(2) 0.54567(19) 0.0375(6) Uani 1 1 d . . . C38 C 0.4229(3) 0.1107(2) 0.5240(2) 0.0415(7) Uani 1 1 d . . . H38 H 0.4990 0.1447 0.5570 0.050 Uiso 1 1 calc R . . C39 C 0.3757(3) 0.1385(3) 0.4541(2) 0.0504(8) Uani 1 1 d . . . H39 H 0.4202 0.1914 0.4407 0.060 Uiso 1 1 calc R . . C40 C 0.2636(3) 0.0884(3) 0.4043(3) 0.0624(10) Uani 1 1 d . . . H40 H 0.2318 0.1079 0.3577 0.075 Uiso 1 1 calc R . . C41 C 0.1984(3) 0.0093(3) 0.4238(3) 0.0675(11) Uani 1 1 d . . . H41 H 0.1226 -0.0251 0.3898 0.081 Uiso 1 1 calc R . . C42 C 0.2445(3) -0.0196(3) 0.4934(2) 0.0517(8) Uani 1 1 d . . . H42 H 0.1999 -0.0737 0.5055 0.062 Uiso 1 1 calc R . . C43 C 0.5930(2) 0.2057(2) 0.9047(2) 0.0391(6) Uani 1 1 d . . . C44 C 0.6661(3) 0.2585(3) 0.9977(2) 0.0429(7) Uani 1 1 d . . . C45 C 0.7056(3) 0.2143(3) 1.0598(2) 0.0594(9) Uani 1 1 d . . . H45 H 0.6865 0.1361 1.0433 0.071 Uiso 1 1 calc R . . C46 C 0.7739(3) 0.2907(3) 1.1466(2) 0.0676(11) Uani 1 1 d . . . H46 H 0.8010 0.2631 1.1890 0.081 Uiso 1 1 calc R . . C47 C 0.8033(3) 0.4078(3) 1.1722(2) 0.0652(10) Uani 1 1 d . . . H47 H 0.8509 0.4565 1.2307 0.078 Uiso 1 1 calc R . . C48 C 0.7634(3) 0.4533(3) 1.1127(2) 0.0506(8) Uani 1 1 d . . . H48 H 0.7814 0.5318 1.1308 0.061 Uiso 1 1 calc R . . C49 C 0.6947(2) 0.3773(2) 1.0242(2) 0.0404(7) Uani 1 1 d . . . C50 C 0.6344(2) 0.3937(2) 0.94694(19) 0.0374(6) Uani 1 1 d . . . C51 C 0.6339(2) 0.5011(2) 0.93864(19) 0.0374(6) Uani 1 1 d . . . C52 C 0.5345(3) 0.5199(2) 0.8967(2) 0.0431(7) Uani 1 1 d . . . H52 H 0.4653 0.4661 0.8784 0.052 Uiso 1 1 calc R . . C53 C 0.5369(3) 0.6171(3) 0.8819(2) 0.0550(8) Uani 1 1 d . . . H53 H 0.4696 0.6284 0.8539 0.066 Uiso 1 1 calc R . . C54 C 0.6386(4) 0.6970(3) 0.9084(3) 0.0675(10) Uani 1 1 d . . . H54 H 0.6407 0.7614 0.8969 0.081 Uiso 1 1 calc R . . C55 C 0.7372(3) 0.6813(3) 0.9518(3) 0.0706(11) Uani 1 1 d . . . H55 H 0.8056 0.7365 0.9712 0.085 Uiso 1 1 calc R . . C56 C 0.7360(3) 0.5849(3) 0.9671(2) 0.0523(8) Uani 1 1 d . . . H56 H 0.8035 0.5754 0.9964 0.063 Uiso 1 1 calc R . . N1 N 0.34661(18) 0.28826(18) 0.70561(16) 0.0345(5) Uani 1 1 d . . . N2 N 0.58694(18) 0.35687(18) 0.70527(15) 0.0338(5) Uani 1 1 d . . . N3 N 0.42470(18) 0.41756(18) 0.64298(15) 0.0339(5) Uani 1 1 d . . . N4 N 0.46900(19) 0.08993(18) 0.70512(15) 0.0345(5) Uani 1 1 d . . . N5 N 0.57456(19) 0.29236(19) 0.87765(16) 0.0365(5) Uani 1 1 d . . . N6 N 0.5551(2) 0.0935(2) 0.85466(17) 0.0424(6) Uani 1 1 d . . . Co1 Co 0.49550(3) 0.25783(3) 0.74865(3) 0.03321(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C57 0.123(18) 0.28(5) 0.25(5) 0.20(4) 0.03(2) 0.01(2) C60 0.22(3) 0.135(15) 0.21(3) 0.083(17) 0.14(2) 0.045(17) C61 0.27(5) 0.19(3) 0.14(2) 0.05(2) 0.14(3) -0.01(3) C62 0.27(3) 0.24(4) 0.20(3) 0.17(3) 0.17(3) 0.14(3) C63 0.21(3) 0.135(15) 0.15(2) 0.099(15) 0.13(2) 0.112(17) C58 0.129(16) 0.169(17) 0.147(17) 0.117(17) 0.081(13) 0.053(14) C59 0.22(3) 0.118(16) 0.24(4) 0.113(18) 0.18(3) 0.065(15) C1 0.0340(14) 0.0297(13) 0.0350(15) 0.0150(12) 0.0055(11) 0.0071(11) C2 0.0339(15) 0.0349(14) 0.0365(15) 0.0148(12) 0.0066(12) 0.0103(12) C3 0.0440(17) 0.0493(17) 0.0507(18) 0.0289(15) 0.0106(14) 0.0160(14) C4 0.0439(19) 0.067(2) 0.070(2) 0.040(2) 0.0023(17) 0.0182(16) C5 0.0326(17) 0.059(2) 0.084(3) 0.033(2) 0.0044(17) 0.0119(15) C6 0.0336(16) 0.0452(17) 0.069(2) 0.0253(16) 0.0124(15) 0.0077(13) C7 0.0323(15) 0.0352(14) 0.0447(17) 0.0165(13) 0.0062(12) 0.0069(12) C8 0.0345(15) 0.0330(14) 0.0466(17) 0.0188(13) 0.0106(13) 0.0068(12) C9 0.0392(17) 0.0500(18) 0.069(2) 0.0385(17) 0.0249(16) 0.0170(14) C10 0.063(2) 0.070(2) 0.074(2) 0.048(2) 0.0322(19) 0.0241(18) C11 0.103(4) 0.105(4) 0.105(4) 0.084(3) 0.050(3) 0.044(3) C12 0.106(4) 0.097(4) 0.172(6) 0.107(4) 0.069(4) 0.042(3) C13 0.071(3) 0.072(3) 0.178(6) 0.081(4) 0.038(3) 0.008(2) C14 0.046(2) 0.054(2) 0.112(3) 0.048(2) 0.019(2) 0.0059(16) C15 0.0344(15) 0.0301(13) 0.0333(14) 0.0148(12) 0.0049(11) 0.0051(11) C16 0.0398(16) 0.0312(14) 0.0347(15) 0.0133(12) 0.0094(12) 0.0065(12) C17 0.0518(18) 0.0415(16) 0.0541(19) 0.0278(15) 0.0191(15) 0.0142(14) C18 0.068(2) 0.0467(18) 0.073(2) 0.0372(18) 0.0310(19) 0.0153(17) C19 0.051(2) 0.054(2) 0.076(2) 0.0354(19) 0.0250(18) 0.0028(16) C20 0.0375(17) 0.0504(18) 0.057(2) 0.0250(16) 0.0156(15) 0.0059(14) C21 0.0386(15) 0.0354(14) 0.0371(15) 0.0138(13) 0.0124(12) 0.0064(12) C22 0.0317(14) 0.0363(14) 0.0351(15) 0.0135(12) 0.0065(12) 0.0063(12) C23 0.0338(15) 0.0488(17) 0.0371(16) 0.0207(14) 0.0118(12) 0.0121(13) C24 0.0435(18) 0.0553(19) 0.059(2) 0.0297(17) 0.0108(15) 0.0173(15) C25 0.069(3) 0.076(3) 0.085(3) 0.052(2) 0.017(2) 0.032(2) C26 0.067(3) 0.121(4) 0.082(3) 0.064(3) 0.013(2) 0.046(3) C27 0.044(2) 0.109(3) 0.068(3) 0.046(3) -0.0029(18) 0.014(2) C28 0.0376(17) 0.066(2) 0.051(2) 0.0268(17) 0.0056(15) 0.0067(15) C29 0.0421(16) 0.0346(14) 0.0416(17) 0.0194(13) 0.0088(13) 0.0122(12) C30 0.0496(18) 0.0327(15) 0.0494(18) 0.0201(14) 0.0158(14) 0.0120(13) C31 0.070(2) 0.0438(18) 0.061(2) 0.0301(17) 0.0167(18) 0.0167(16) C32 0.083(3) 0.0369(17) 0.078(3) 0.0324(18) 0.025(2) 0.0139(17) C33 0.071(2) 0.0304(16) 0.073(3) 0.0182(17) 0.020(2) 0.0043(15) C34 0.0511(19) 0.0365(16) 0.056(2) 0.0177(15) 0.0115(16) 0.0050(14) C35 0.0389(16) 0.0328(14) 0.0494(18) 0.0182(13) 0.0126(13) 0.0071(12) C36 0.0351(15) 0.0311(14) 0.0423(16) 0.0157(13) 0.0098(13) 0.0065(12) C37 0.0401(16) 0.0298(14) 0.0365(16) 0.0102(12) 0.0050(12) 0.0082(12) C38 0.0396(16) 0.0390(15) 0.0428(17) 0.0173(14) 0.0057(13) 0.0073(13) C39 0.058(2) 0.0425(17) 0.0514(19) 0.0227(15) 0.0102(16) 0.0111(15) C40 0.067(2) 0.054(2) 0.059(2) 0.0288(18) -0.0095(18) 0.0105(18) C41 0.050(2) 0.058(2) 0.079(3) 0.032(2) -0.0162(19) 0.0007(17) C42 0.0440(18) 0.0426(17) 0.062(2) 0.0235(16) 0.0024(16) 0.0019(14) C43 0.0429(16) 0.0413(16) 0.0380(16) 0.0207(13) 0.0099(13) 0.0139(13) C44 0.0473(17) 0.0497(17) 0.0349(16) 0.0196(14) 0.0077(13) 0.0201(14) C45 0.080(3) 0.061(2) 0.0439(19) 0.0264(17) 0.0092(18) 0.0334(19) C46 0.087(3) 0.079(3) 0.043(2) 0.031(2) 0.0029(18) 0.038(2) C47 0.069(2) 0.078(3) 0.0381(19) 0.0168(18) -0.0021(17) 0.029(2) C48 0.0473(18) 0.0544(19) 0.0415(18) 0.0133(15) 0.0045(14) 0.0163(15) C49 0.0404(16) 0.0467(17) 0.0342(15) 0.0158(13) 0.0088(13) 0.0161(13) C50 0.0359(15) 0.0393(15) 0.0345(15) 0.0131(13) 0.0087(12) 0.0104(12) C51 0.0409(16) 0.0365(15) 0.0339(15) 0.0128(12) 0.0107(12) 0.0118(12) C52 0.0420(17) 0.0408(16) 0.0412(17) 0.0128(14) 0.0072(13) 0.0130(13) C53 0.063(2) 0.0530(19) 0.057(2) 0.0276(17) 0.0143(17) 0.0252(17) C54 0.082(3) 0.051(2) 0.081(3) 0.040(2) 0.020(2) 0.017(2) C55 0.066(2) 0.054(2) 0.091(3) 0.037(2) 0.015(2) 0.0009(18) C56 0.0405(18) 0.0503(18) 0.058(2) 0.0212(16) 0.0036(15) 0.0052(14) N1 0.0326(12) 0.0318(12) 0.0396(13) 0.0172(10) 0.0071(10) 0.0069(10) N2 0.0313(12) 0.0339(12) 0.0364(13) 0.0168(10) 0.0063(10) 0.0065(10) N3 0.0327(12) 0.0330(12) 0.0360(13) 0.0173(10) 0.0057(10) 0.0051(10) N4 0.0359(12) 0.0323(12) 0.0355(13) 0.0162(10) 0.0063(10) 0.0076(10) N5 0.0379(13) 0.0368(13) 0.0361(13) 0.0177(11) 0.0068(10) 0.0105(10) N6 0.0506(15) 0.0389(13) 0.0417(14) 0.0210(12) 0.0094(12) 0.0148(11) Co1 0.0329(2) 0.0309(2) 0.0365(2) 0.01788(16) 0.00403(15) 0.00567(15) _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 C57 C58 1.40(3) . ? C60 C61 1.3900 . ? C60 C59 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C58 1.3900 . ? C58 C59 1.3900 . ? C1 N3 1.323(3) . ? C1 N1 1.403(3) . ? C1 C2 1.443(4) . ? C2 C3 1.394(4) . ? C2 C7 1.409(4) . ? C3 C4 1.380(4) . ? C4 C5 1.396(5) . ? C5 C6 1.381(4) . ? C6 C7 1.403(4) . ? C7 C8 1.436(4) . ? C8 N1 1.350(3) . ? C8 C9 1.464(4) . ? C9 C10 1.392(5) . ? C9 C14 1.400(5) . ? C10 C11 1.387(5) . ? C11 C12 1.374(7) . ? C12 C13 1.369(7) . ? C13 C14 1.390(5) . ? C15 N3 1.326(3) . ? C15 N2 1.402(3) . ? C15 C16 1.440(4) . ? C16 C17 1.395(4) . ? C16 C21 1.412(4) . ? C17 C18 1.375(4) . ? C18 C19 1.399(5) . ? C19 C20 1.379(4) . ? C20 C21 1.408(4) . ? C21 C22 1.436(4) . ? C22 N2 1.355(3) . ? C22 C23 1.462(4) . ? C23 C24 1.387(4) . ? C23 C28 1.401(4) . ? C24 C25 1.390(4) . ? C25 C26 1.373(6) . ? C26 C27 1.368(6) . ? C27 C28 1.382(5) . ? C29 N6 1.323(4) . ? C29 N4 1.404(3) . ? C29 C30 1.442(4) . ? C30 C31 1.403(4) . ? C30 C35 1.406(4) . ? C31 C32 1.380(5) . ? C32 C33 1.393(5) . ? C33 C34 1.380(4) . ? C34 C35 1.401(4) . ? C35 C36 1.441(4) . ? C36 N4 1.344(3) . ? C36 C37 1.469(4) . ? C37 C42 1.394(4) . ? C37 C38 1.396(4) . ? C38 C39 1.383(4) . ? C39 C40 1.374(5) . ? C40 C41 1.378(5) . ? C41 C42 1.383(5) . ? C43 N6 1.325(4) . ? C43 N5 1.402(3) . ? C43 C44 1.440(4) . ? C44 C45 1.399(4) . ? C44 C49 1.409(4) . ? C45 C46 1.382(5) . ? C46 C47 1.391(5) . ? C47 C48 1.378(4) . ? C48 C49 1.400(4) . ? C49 C50 1.447(4) . ? C50 N5 1.344(4) . ? C50 C51 1.466(4) . ? C51 C52 1.392(4) . ? C51 C56 1.400(4) . ? C52 C53 1.383(4) . ? C53 C54 1.374(5) . ? C54 C55 1.374(5) . ? C55 C56 1.376(5) . ? N1 Co1 1.991(2) . ? N2 Co1 1.992(2) . ? N4 Co1 1.981(2) . ? N5 Co1 1.983(2) . ? 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 C61 C60 C59 120.0 . . ? C60 C61 C62 120.0 . . ? C63 C62 C61 120.0 . . ? C62 C63 C58 120.0 . . ? C59 C58 C63 120.0 . . ? C59 C58 C57 119.9(19) . . ? C63 C58 C57 120.1(19) . . ? C58 C59 C60 120.0 . . ? N3 C1 N1 127.7(2) . . ? N3 C1 C2 123.9(2) . . ? N1 C1 C2 108.3(2) . . ? C3 C2 C7 120.9(3) . . ? C3 C2 C1 132.4(3) . . ? C7 C2 C1 106.7(2) . . ? C4 C3 C2 118.1(3) . . ? C3 C4 C5 121.4(3) . . ? C6 C5 C4 121.2(3) . . ? C5 C6 C7 118.3(3) . . ? C6 C7 C2 120.1(3) . . ? C6 C7 C8 133.4(3) . . ? C2 C7 C8 106.4(2) . . ? N1 C8 C7 110.5(2) . . ? N1 C8 C9 122.7(2) . . ? C7 C8 C9 126.7(3) . . ? C10 C9 C14 118.6(3) . . ? C10 C9 C8 122.7(3) . . ? C14 C9 C8 118.6(3) . . ? C11 C10 C9 120.5(4) . . ? C12 C11 C10 119.9(4) . . ? C13 C12 C11 120.8(4) . . ? C12 C13 C14 120.0(4) . . ? C13 C14 C9 120.2(4) . . ? N3 C15 N2 127.9(2) . . ? N3 C15 C16 123.6(2) . . ? N2 C15 C16 108.5(2) . . ? C17 C16 C21 121.2(3) . . ? C17 C16 C15 132.2(3) . . ? C21 C16 C15 106.5(2) . . ? C18 C17 C16 117.9(3) . . ? C17 C18 C19 121.4(3) . . ? C20 C19 C18 121.7(3) . . ? C19 C20 C21 117.8(3) . . ? C20 C21 C16 120.0(3) . . ? C20 C21 C22 133.3(3) . . ? C16 C21 C22 106.7(2) . . ? N2 C22 C21 110.0(2) . . ? N2 C22 C23 122.2(2) . . ? C21 C22 C23 127.8(3) . . ? C24 C23 C28 118.4(3) . . ? C24 C23 C22 121.9(3) . . ? C28 C23 C22 119.6(3) . . ? C23 C24 C25 120.7(3) . . ? C26 C25 C24 120.1(4) . . ? C27 C26 C25 119.9(3) . . ? C26 C27 C28 120.9(4) . . ? C27 C28 C23 120.0(3) . . ? N6 C29 N4 127.7(2) . . ? N6 C29 C30 124.3(2) . . ? N4 C29 C30 107.9(2) . . ? C31 C30 C35 120.3(3) . . ? C31 C30 C29 132.7(3) . . ? C35 C30 C29 107.0(2) . . ? C32 C31 C30 117.8(3) . . ? C31 C32 C33 121.9(3) . . ? C34 C33 C32 121.1(3) . . ? C33 C34 C35 117.9(3) . . ? C34 C35 C30 121.0(3) . . ? C34 C35 C36 132.7(3) . . ? C30 C35 C36 106.2(2) . . ? N4 C36 C35 110.3(2) . . ? N4 C36 C37 121.6(2) . . ? C35 C36 C37 128.1(3) . . ? C42 C37 C38 118.2(3) . . ? C42 C37 C36 120.3(3) . . ? C38 C37 C36 121.4(2) . . ? C39 C38 C37 120.8(3) . . ? C40 C39 C38 120.3(3) . . ? C39 C40 C41 119.7(3) . . ? C40 C41 C42 120.6(3) . . ? C41 C42 C37 120.4(3) . . ? N6 C43 N5 127.7(3) . . ? N6 C43 C44 124.0(2) . . ? N5 C43 C44 108.3(2) . . ? C45 C44 C49 120.4(3) . . ? C45 C44 C43 132.6(3) . . ? C49 C44 C43 106.9(2) . . ? C46 C45 C44 117.8(3) . . ? C45 C46 C47 121.7(3) . . ? C48 C47 C46 121.4(3) . . ? C47 C48 C49 117.9(3) . . ? C48 C49 C44 120.8(3) . . ? C48 C49 C50 133.1(3) . . ? C44 C49 C50 106.0(2) . . ? N5 C50 C49 110.3(2) . . ? N5 C50 C51 121.3(2) . . ? C49 C50 C51 128.3(3) . . ? C52 C51 C56 117.9(3) . . ? C52 C51 C50 121.5(3) . . ? C56 C51 C50 120.5(3) . . ? C53 C52 C51 121.1(3) . . ? C54 C53 C52 120.0(3) . . ? C53 C54 C55 119.8(3) . . ? C54 C55 C56 120.8(3) . . ? C55 C56 C51 120.4(3) . . ? C8 N1 C1 108.1(2) . . ? C8 N1 Co1 130.54(18) . . ? C1 N1 Co1 120.87(17) . . ? C22 N2 C15 108.3(2) . . ? C22 N2 Co1 130.30(18) . . ? C15 N2 Co1 120.69(17) . . ? C1 N3 C15 127.4(2) . . ? C36 N4 C29 108.5(2) . . ? C36 N4 Co1 128.31(17) . . ? C29 N4 Co1 121.81(18) . . ? C50 N5 C43 108.4(2) . . ? C50 N5 Co1 128.72(18) . . ? C43 N5 Co1 121.95(18) . . ? C29 N6 C43 126.3(2) . . ? N4 Co1 N5 93.94(9) . . ? N4 Co1 N1 106.85(9) . . ? N5 Co1 N1 127.42(10) . . ? N4 Co1 N2 127.95(10) . . ? N5 Co1 N2 109.16(9) . . ? N1 Co1 N2 95.15(9) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.40 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.261 _refine_diff_density_min -0.332 _refine_diff_density_rms 0.054 data_Zn-Complex _database_code_depnum_ccdc_archive 'CCDC 801540' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62.50 H42 Cl2 N6 Zn' _chemical_formula_weight 1013.29 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.239(5) _cell_length_b 13.699(5) _cell_length_c 16.251(5) _cell_angle_alpha 72.130(5) _cell_angle_beta 68.380(5) _cell_angle_gamma 68.570(5) _cell_volume 2499.5(15) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 513 _cell_measurement_theta_min 4.25 _cell_measurement_theta_max 24.32 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.346 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1046 _exptl_absorpt_coefficient_mu 0.646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8567 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_process_details 'SADABS V2.10 (Sheldrick,Bruker AXS Inc.,2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 90345 _diffrn_reflns_av_R_equivalents 0.0799 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.99 _reflns_number_total 11995 _reflns_number_gt 9347 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1999)' _computing_cell_refinement 'Dirax/lsq (Duisenberg, 1992)' _computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SIR2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+2.9782P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11995 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.1598 _refine_ls_wR_factor_gt 0.1484 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _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 0.0462(2) 0.5044(2) 0.22486(19) 0.0270(6) Uani 1 1 d . . . C2 C -0.0489(2) 0.4609(2) 0.2688(2) 0.0295(6) Uani 1 1 d . . . C3 C -0.1392(3) 0.4647(3) 0.2406(2) 0.0383(7) Uani 1 1 d . . . H3 H -0.1434 0.4987 0.1810 0.046 Uiso 1 1 calc R . . C4 C -0.2210(3) 0.4181(3) 0.3015(3) 0.0432(8) Uani 1 1 d . . . H4 H -0.2826 0.4202 0.2836 0.052 Uiso 1 1 calc R . . C5 C -0.2155(3) 0.3675(3) 0.3897(3) 0.0431(8) Uani 1 1 d . . . H5 H -0.2744 0.3377 0.4308 0.052 Uiso 1 1 calc R . . C6 C -0.1256(3) 0.3601(3) 0.4178(2) 0.0357(7) Uani 1 1 d . . . H6 H -0.1215 0.3249 0.4773 0.043 Uiso 1 1 calc R . . C7 C -0.0415(2) 0.4059(2) 0.3563(2) 0.0298(6) Uani 1 1 d . . . C8 C 0.0593(2) 0.4179(2) 0.36315(19) 0.0260(5) Uani 1 1 d . . . C9 C 0.1074(2) 0.3723(2) 0.43970(18) 0.0270(5) Uani 1 1 d . . . C10 C 0.1532(2) 0.4301(2) 0.4664(2) 0.0319(6) Uani 1 1 d . . . H10 H 0.1500 0.5023 0.4368 0.038 Uiso 1 1 calc R . . C11 C 0.2037(3) 0.3830(3) 0.5362(2) 0.0388(7) Uani 1 1 d . . . H11 H 0.2342 0.4233 0.5541 0.047 Uiso 1 1 calc R . . C12 C 0.2095(3) 0.2788(3) 0.5791(2) 0.0441(8) Uani 1 1 d . . . H12 H 0.2453 0.2465 0.6259 0.053 Uiso 1 1 calc R . . C13 C 0.1629(3) 0.2205(3) 0.5540(2) 0.0427(8) Uani 1 1 d . . . H13 H 0.1659 0.1486 0.5844 0.051 Uiso 1 1 calc R . . C14 C 0.1117(3) 0.2665(2) 0.4848(2) 0.0338(6) Uani 1 1 d . . . H14 H 0.0798 0.2261 0.4682 0.041 Uiso 1 1 calc R . . C15 C 0.1584(2) 0.5944(2) 0.09533(19) 0.0276(6) Uani 1 1 d . . . C16 C 0.1715(2) 0.6658(2) 0.00841(19) 0.0307(6) Uani 1 1 d . . . C17 C 0.1065(3) 0.7069(3) -0.0527(2) 0.0407(7) Uani 1 1 d . . . H17 H 0.0379 0.6898 -0.0392 0.049 Uiso 1 1 calc R . . C18 C 0.1451(3) 0.7724(3) -0.1325(2) 0.0499(9) Uani 1 1 d . . . H18 H 0.1021 0.8004 -0.1745 0.060 Uiso 1 1 calc R . . C19 C 0.2460(3) 0.7997(3) -0.1547(2) 0.0471(8) Uani 1 1 d . . . H19 H 0.2692 0.8464 -0.2103 0.057 Uiso 1 1 calc R . . C20 C 0.3118(3) 0.7584(3) -0.0952(2) 0.0384(7) Uani 1 1 d . . . H20 H 0.3809 0.7749 -0.1099 0.046 Uiso 1 1 calc R . . C21 C 0.2736(2) 0.6919(2) -0.01331(19) 0.0299(6) Uani 1 1 d . . . C22 C 0.3223(2) 0.6313(2) 0.05980(18) 0.0261(5) Uani 1 1 d . . . C23 C 0.4304(2) 0.6262(2) 0.06872(19) 0.0288(6) Uani 1 1 d . . . C24 C 0.5014(2) 0.5289(2) 0.10143(19) 0.0305(6) Uani 1 1 d . . . H24 H 0.4818 0.4646 0.1144 0.037 Uiso 1 1 calc R . . C25 C 0.6005(3) 0.5257(3) 0.1151(2) 0.0385(7) Uani 1 1 d . . . H25 H 0.6480 0.4595 0.1379 0.046 Uiso 1 1 calc R . . C26 C 0.6294(3) 0.6195(3) 0.0954(3) 0.0472(8) Uani 1 1 d . . . H26 H 0.6964 0.6177 0.1054 0.057 Uiso 1 1 calc R . . C27 C 0.5608(3) 0.7167(3) 0.0609(3) 0.0472(8) Uani 1 1 d . . . H27 H 0.5819 0.7805 0.0466 0.057 Uiso 1 1 calc R . . C28 C 0.4622(3) 0.7201(3) 0.0475(2) 0.0355(6) Uani 1 1 d . . . H28 H 0.4158 0.7864 0.0238 0.043 Uiso 1 1 calc R . . C29 C 0.4464(2) 0.3478(2) 0.32545(18) 0.0240(5) Uani 1 1 d . . . C30 C 0.5035(2) 0.2356(2) 0.34963(18) 0.0265(5) Uani 1 1 d . . . C31 C 0.5876(2) 0.1813(2) 0.3933(2) 0.0327(6) Uani 1 1 d . . . H31 H 0.6194 0.2193 0.4125 0.039 Uiso 1 1 calc R . . C32 C 0.6233(3) 0.0713(3) 0.4079(2) 0.0403(7) Uani 1 1 d . . . H32 H 0.6788 0.0333 0.4393 0.048 Uiso 1 1 calc R . . C33 C 0.5797(3) 0.0139(3) 0.3775(2) 0.0427(8) Uani 1 1 d . . . H33 H 0.6069 -0.0620 0.3878 0.051 Uiso 1 1 calc R . . C34 C 0.4976(3) 0.0664(2) 0.3329(2) 0.0369(7) Uani 1 1 d . . . H34 H 0.4692 0.0278 0.3112 0.044 Uiso 1 1 calc R . . C35 C 0.4576(2) 0.1784(2) 0.32071(19) 0.0281(6) Uani 1 1 d . . . C36 C 0.3748(2) 0.2582(2) 0.27761(18) 0.0257(5) Uani 1 1 d . . . C37 C 0.3012(2) 0.2383(2) 0.2392(2) 0.0291(6) Uani 1 1 d . . . C38 C 0.2780(3) 0.3027(2) 0.1597(2) 0.0338(6) Uani 1 1 d . . . H38 H 0.3135 0.3579 0.1275 0.041 Uiso 1 1 calc R . . C39 C 0.2028(3) 0.2865(3) 0.1270(3) 0.0458(8) Uani 1 1 d . . . H39 H 0.1862 0.3315 0.0733 0.055 Uiso 1 1 calc R . . C40 C 0.1526(3) 0.2054(3) 0.1725(3) 0.0516(9) Uani 1 1 d . . . H40 H 0.1016 0.1945 0.1499 0.062 Uiso 1 1 calc R . . C41 C 0.1761(3) 0.1399(3) 0.2507(3) 0.0498(9) Uani 1 1 d . . . H41 H 0.1412 0.0840 0.2816 0.060 Uiso 1 1 calc R . . C42 C 0.2505(3) 0.1551(3) 0.2847(2) 0.0376(7) Uani 1 1 d . . . H42 H 0.2668 0.1095 0.3383 0.045 Uiso 1 1 calc R . . C43 C 0.4063(2) 0.5277(2) 0.33541(18) 0.0246(5) Uani 1 1 d . . . C44 C 0.4310(2) 0.6079(2) 0.35902(18) 0.0255(5) Uani 1 1 d . . . C45 C 0.5079(2) 0.6007(2) 0.4031(2) 0.0299(6) Uani 1 1 d . . . H45 H 0.5596 0.5341 0.4198 0.036 Uiso 1 1 calc R . . C46 C 0.5059(3) 0.6930(3) 0.4212(2) 0.0344(6) Uani 1 1 d . . . H46 H 0.5567 0.6895 0.4515 0.041 Uiso 1 1 calc R . . C47 C 0.4313(3) 0.7923(3) 0.3962(2) 0.0355(7) Uani 1 1 d . . . H47 H 0.4316 0.8543 0.4107 0.043 Uiso 1 1 calc R . . C48 C 0.3567(3) 0.8010(2) 0.3505(2) 0.0321(6) Uani 1 1 d . . . H48 H 0.3072 0.8683 0.3322 0.039 Uiso 1 1 calc R . . C49 C 0.3570(2) 0.7075(2) 0.33227(19) 0.0263(5) Uani 1 1 d . . . C50 C 0.2886(2) 0.6854(2) 0.29223(18) 0.0256(5) Uani 1 1 d . . . C51 C 0.2004(2) 0.7640(2) 0.25275(19) 0.0277(6) Uani 1 1 d . . . C52 C 0.0988(3) 0.7433(3) 0.2657(2) 0.0358(7) Uani 1 1 d . . . H52 H 0.0856 0.6775 0.3018 0.043 Uiso 1 1 calc R . . C53 C 0.0172(3) 0.8183(3) 0.2261(3) 0.0468(8) Uani 1 1 d . . . H53 H -0.0509 0.8033 0.2346 0.056 Uiso 1 1 calc R . . C54 C 0.0353(3) 0.9151(3) 0.1743(3) 0.0535(10) Uani 1 1 d . . . H54 H -0.0205 0.9662 0.1472 0.064 Uiso 1 1 calc R . . C55 C 0.1332(3) 0.9374(3) 0.1621(2) 0.0472(8) Uani 1 1 d . . . H55 H 0.1446 1.0043 0.1271 0.057 Uiso 1 1 calc R . . C56 C 0.2162(3) 0.8626(2) 0.2008(2) 0.0365(7) Uani 1 1 d . . . H56 H 0.2840 0.8786 0.1918 0.044 Uiso 1 1 calc R . . C57 C 0.6263(3) 0.9320(3) 0.1239(2) 0.0482(8) Uani 1 1 d . . . C58 C 0.6299(4) 0.8362(3) 0.1834(3) 0.0554(9) Uani 1 1 d . . . H58 H 0.5618 0.8205 0.2229 0.066 Uiso 1 1 calc R . . C59 C 0.7331(4) 0.7628(3) 0.1857(3) 0.0612(11) Uani 1 1 d . . . H59 H 0.7364 0.6959 0.2267 0.073 Uiso 1 1 calc R . . C60 C 0.8320(4) 0.7862(4) 0.1282(3) 0.0666(12) Uani 1 1 d . . . H60 H 0.9032 0.7348 0.1286 0.080 Uiso 1 1 calc R . . C61 C 0.8269(4) 0.8835(4) 0.0707(4) 0.0742(13) Uani 1 1 d . . . H61 H 0.8952 0.8998 0.0322 0.089 Uiso 1 1 calc R . . C62 C 0.7236(4) 0.9586(4) 0.0678(3) 0.0638(11) Uani 1 1 d . . . H62 H 0.7201 1.0265 0.0284 0.077 Uiso 1 1 calc R . . N1 N 0.10877(19) 0.47684(18) 0.28676(15) 0.0255(5) Uani 1 1 d . . . N2 N 0.0689(2) 0.55916(19) 0.14080(16) 0.0294(5) Uani 1 1 d . . . N3 N 0.25427(19) 0.57485(18) 0.12271(16) 0.0262(5) Uani 1 1 d . . . N4 N 0.37007(19) 0.35634(18) 0.28004(15) 0.0250(5) Uani 1 1 d . . . N5 N 0.46108(19) 0.42481(18) 0.34818(15) 0.0252(5) Uani 1 1 d . . . N6 N 0.31611(18) 0.57962(18) 0.29663(15) 0.0248(5) Uani 1 1 d . . . Cl1 Cl 0.49519(10) 1.02325(12) 0.11879(9) 0.0831(4) Uani 1 1 d . . . Zn1 Zn 0.26260(2) 0.49750(2) 0.24669(2) 0.02381(10) 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 0.0212(12) 0.0294(13) 0.0336(14) -0.0044(11) -0.0152(11) -0.0051(10) C2 0.0234(13) 0.0303(14) 0.0391(15) -0.0061(12) -0.0154(12) -0.0067(11) C3 0.0293(15) 0.0442(17) 0.0493(19) -0.0087(14) -0.0225(14) -0.0085(13) C4 0.0323(16) 0.0477(19) 0.059(2) -0.0088(16) -0.0220(15) -0.0145(14) C5 0.0283(15) 0.0461(19) 0.057(2) -0.0044(16) -0.0122(15) -0.0182(14) C6 0.0316(15) 0.0355(16) 0.0414(17) -0.0017(13) -0.0127(13) -0.0138(12) C7 0.0251(13) 0.0293(14) 0.0379(15) -0.0051(12) -0.0143(12) -0.0071(11) C8 0.0227(12) 0.0277(13) 0.0298(14) -0.0048(11) -0.0110(11) -0.0068(10) C9 0.0222(12) 0.0316(14) 0.0265(13) -0.0040(11) -0.0093(10) -0.0060(10) C10 0.0279(14) 0.0364(15) 0.0325(15) -0.0060(12) -0.0120(12) -0.0078(12) C11 0.0329(16) 0.0504(19) 0.0401(17) -0.0133(14) -0.0197(13) -0.0069(14) C12 0.0423(18) 0.052(2) 0.0381(17) -0.0040(15) -0.0230(15) -0.0058(15) C13 0.0474(19) 0.0358(17) 0.0428(18) 0.0022(14) -0.0222(15) -0.0086(14) C14 0.0322(15) 0.0331(15) 0.0361(16) -0.0046(12) -0.0129(12) -0.0081(12) C15 0.0242(13) 0.0329(14) 0.0290(14) -0.0052(11) -0.0138(11) -0.0065(11) C16 0.0271(14) 0.0366(15) 0.0284(14) -0.0024(12) -0.0140(11) -0.0063(11) C17 0.0300(15) 0.055(2) 0.0362(16) -0.0005(14) -0.0192(13) -0.0081(14) C18 0.0424(19) 0.069(2) 0.0337(17) 0.0073(16) -0.0248(15) -0.0108(17) C19 0.0452(19) 0.057(2) 0.0314(16) 0.0085(15) -0.0165(15) -0.0146(16) C20 0.0334(16) 0.0446(18) 0.0336(16) 0.0005(13) -0.0124(13) -0.0112(13) C21 0.0280(14) 0.0334(14) 0.0280(14) -0.0036(11) -0.0129(11) -0.0056(11) C22 0.0247(13) 0.0285(13) 0.0267(13) -0.0053(11) -0.0117(11) -0.0051(10) C23 0.0273(14) 0.0359(15) 0.0269(13) -0.0064(11) -0.0109(11) -0.0097(11) C24 0.0269(14) 0.0362(15) 0.0305(14) -0.0061(12) -0.0115(11) -0.0088(11) C25 0.0320(15) 0.0487(18) 0.0386(17) -0.0084(14) -0.0193(13) -0.0070(13) C26 0.0383(18) 0.061(2) 0.055(2) -0.0102(17) -0.0254(16) -0.0183(16) C27 0.051(2) 0.051(2) 0.054(2) -0.0046(16) -0.0248(17) -0.0260(17) C28 0.0351(16) 0.0383(16) 0.0373(16) -0.0041(13) -0.0145(13) -0.0140(13) C29 0.0220(12) 0.0270(13) 0.0253(13) -0.0026(10) -0.0123(10) -0.0061(10) C30 0.0286(13) 0.0252(13) 0.0262(13) -0.0040(10) -0.0134(11) -0.0035(10) C31 0.0328(15) 0.0338(15) 0.0336(15) -0.0063(12) -0.0196(12) -0.0020(12) C32 0.0430(17) 0.0334(16) 0.0448(18) -0.0021(13) -0.0279(15) -0.0004(13) C33 0.0481(19) 0.0253(15) 0.052(2) -0.0022(13) -0.0262(16) 0.0000(13) C34 0.0448(17) 0.0263(14) 0.0452(18) -0.0058(13) -0.0232(15) -0.0071(12) C35 0.0306(14) 0.0260(13) 0.0304(14) -0.0047(11) -0.0142(11) -0.0062(11) C36 0.0266(13) 0.0257(13) 0.0273(13) -0.0036(10) -0.0121(11) -0.0074(10) C37 0.0285(14) 0.0273(13) 0.0370(15) -0.0097(11) -0.0146(12) -0.0063(11) C38 0.0368(16) 0.0347(15) 0.0381(16) -0.0063(12) -0.0190(13) -0.0119(12) C39 0.0480(19) 0.0475(19) 0.056(2) -0.0143(16) -0.0330(17) -0.0078(15) C40 0.0446(19) 0.055(2) 0.075(3) -0.0169(19) -0.0340(19) -0.0161(16) C41 0.0452(19) 0.049(2) 0.070(2) -0.0133(18) -0.0204(18) -0.0246(16) C42 0.0368(16) 0.0345(16) 0.0470(18) -0.0078(13) -0.0148(14) -0.0141(13) C43 0.0243(12) 0.0291(13) 0.0259(13) -0.0045(10) -0.0130(10) -0.0089(10) C44 0.0259(13) 0.0297(13) 0.0256(13) -0.0049(10) -0.0106(11) -0.0103(10) C45 0.0252(13) 0.0372(15) 0.0319(14) -0.0053(12) -0.0125(11) -0.0110(11) C46 0.0368(16) 0.0435(17) 0.0343(15) -0.0065(13) -0.0170(13) -0.0186(13) C47 0.0451(17) 0.0376(16) 0.0360(16) -0.0080(13) -0.0174(14) -0.0193(13) C48 0.0369(15) 0.0299(14) 0.0336(15) -0.0057(12) -0.0147(12) -0.0099(12) C49 0.0269(13) 0.0291(13) 0.0285(13) -0.0059(11) -0.0121(11) -0.0100(11) C50 0.0246(13) 0.0274(13) 0.0280(13) -0.0044(10) -0.0119(11) -0.0077(10) C51 0.0298(14) 0.0277(13) 0.0279(13) -0.0081(11) -0.0136(11) -0.0034(11) C52 0.0325(15) 0.0345(15) 0.0451(17) -0.0091(13) -0.0208(13) -0.0042(12) C53 0.0360(17) 0.052(2) 0.058(2) -0.0163(17) -0.0272(16) 0.0001(15) C54 0.058(2) 0.047(2) 0.058(2) -0.0102(17) -0.0393(19) 0.0060(17) C55 0.065(2) 0.0320(16) 0.0451(19) -0.0022(14) -0.0294(18) -0.0056(15) C56 0.0449(17) 0.0344(16) 0.0353(16) -0.0080(13) -0.0191(14) -0.0084(13) C57 0.049(2) 0.051(2) 0.0399(18) -0.0139(16) -0.0174(16) -0.0009(16) C58 0.061(2) 0.066(3) 0.042(2) -0.0083(18) -0.0145(18) -0.023(2) C59 0.088(3) 0.049(2) 0.051(2) -0.0063(18) -0.039(2) -0.008(2) C60 0.063(3) 0.071(3) 0.065(3) -0.022(2) -0.040(2) 0.011(2) C61 0.053(3) 0.085(3) 0.078(3) -0.009(3) -0.018(2) -0.019(2) C62 0.062(3) 0.055(2) 0.060(3) 0.0022(19) -0.017(2) -0.012(2) N1 0.0235(11) 0.0290(11) 0.0277(11) -0.0034(9) -0.0140(9) -0.0069(9) N2 0.0259(11) 0.0334(12) 0.0310(12) -0.0028(10) -0.0151(10) -0.0068(9) N3 0.0237(11) 0.0285(11) 0.0293(12) -0.0043(9) -0.0152(9) -0.0043(9) N4 0.0252(11) 0.0270(11) 0.0274(11) -0.0040(9) -0.0137(9) -0.0075(9) N5 0.0246(11) 0.0286(11) 0.0265(11) -0.0051(9) -0.0121(9) -0.0078(9) N6 0.0219(11) 0.0296(11) 0.0259(11) -0.0048(9) -0.0126(9) -0.0057(9) Cl1 0.0588(7) 0.0928(9) 0.0718(7) -0.0266(7) -0.0244(6) 0.0210(6) Zn1 0.02330(16) 0.02611(16) 0.02728(17) -0.00262(12) -0.01533(12) -0.00701(12) _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 N2 1.324(4) . ? C1 N1 1.411(3) . ? C1 C2 1.441(4) . ? C2 C3 1.408(4) . ? C2 C7 1.412(4) . ? C3 C4 1.375(5) . ? C4 C5 1.403(5) . ? C5 C6 1.386(4) . ? C6 C7 1.392(4) . ? C7 C8 1.449(4) . ? C8 N1 1.340(4) . ? C8 C9 1.470(4) . ? C9 C10 1.392(4) . ? C9 C14 1.401(4) . ? C10 C11 1.394(4) . ? C11 C12 1.371(5) . ? C12 C13 1.389(5) . ? C13 C14 1.390(4) . ? C15 N2 1.319(4) . ? C15 N3 1.405(3) . ? C15 C16 1.442(4) . ? C16 C17 1.406(4) . ? C16 C21 1.415(4) . ? C17 C18 1.371(5) . ? C18 C19 1.409(5) . ? C19 C20 1.392(4) . ? C20 C21 1.398(4) . ? C21 C22 1.444(4) . ? C22 N3 1.341(4) . ? C22 C23 1.467(4) . ? C23 C24 1.400(4) . ? C23 C28 1.402(4) . ? C24 C25 1.393(4) . ? C25 C26 1.385(5) . ? C26 C27 1.394(5) . ? C27 C28 1.383(4) . ? C29 N5 1.315(3) . ? C29 N4 1.410(3) . ? C29 C30 1.445(4) . ? C30 C31 1.397(4) . ? C30 C35 1.410(4) . ? C31 C32 1.375(4) . ? C32 C33 1.406(5) . ? C33 C34 1.383(4) . ? C34 C35 1.404(4) . ? C35 C36 1.451(4) . ? C36 N4 1.335(4) . ? C36 C37 1.470(4) . ? C37 C38 1.392(4) . ? C37 C42 1.405(4) . ? C38 C39 1.395(4) . ? C39 C40 1.376(5) . ? C40 C41 1.381(6) . ? C41 C42 1.393(4) . ? C43 N5 1.319(4) . ? C43 N6 1.410(3) . ? C43 C44 1.440(4) . ? C44 C45 1.408(4) . ? C44 C49 1.408(4) . ? C45 C46 1.373(4) . ? C46 C47 1.402(4) . ? C47 C48 1.394(4) . ? C48 C49 1.398(4) . ? C49 C50 1.446(3) . ? C50 N6 1.344(4) . ? C50 C51 1.464(4) . ? C51 C56 1.399(4) . ? C51 C52 1.403(4) . ? C52 C53 1.389(4) . ? C53 C54 1.386(6) . ? C54 C55 1.370(6) . ? C55 C56 1.394(4) . ? C57 C58 1.368(6) . ? C57 C62 1.377(6) . ? C57 Cl1 1.743(4) . ? C58 C59 1.374(6) . ? C59 C60 1.382(7) . ? C60 C61 1.368(7) . ? C61 C62 1.386(6) . ? N1 Zn1 1.996(2) . ? N3 Zn1 1.991(2) . ? N4 Zn1 1.993(2) . ? N6 Zn1 1.998(2) . ? 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 N2 C1 N1 127.6(2) . . ? N2 C1 C2 124.6(2) . . ? N1 C1 C2 107.8(2) . . ? C3 C2 C7 119.9(3) . . ? C3 C2 C1 132.7(3) . . ? C7 C2 C1 107.3(2) . . ? C4 C3 C2 118.4(3) . . ? C3 C4 C5 121.3(3) . . ? C6 C5 C4 121.2(3) . . ? C5 C6 C7 118.0(3) . . ? C6 C7 C2 121.2(3) . . ? C6 C7 C8 133.0(3) . . ? C2 C7 C8 105.7(2) . . ? N1 C8 C7 110.6(2) . . ? N1 C8 C9 121.8(2) . . ? C7 C8 C9 127.5(3) . . ? C10 C9 C14 118.9(3) . . ? C10 C9 C8 121.7(3) . . ? C14 C9 C8 119.4(3) . . ? C9 C10 C11 120.5(3) . . ? C12 C11 C10 120.4(3) . . ? C11 C12 C13 119.7(3) . . ? C12 C13 C14 120.6(3) . . ? C13 C14 C9 119.8(3) . . ? N2 C15 N3 127.6(2) . . ? N2 C15 C16 124.6(2) . . ? N3 C15 C16 107.7(2) . . ? C17 C16 C21 120.1(3) . . ? C17 C16 C15 132.7(3) . . ? C21 C16 C15 107.1(2) . . ? C18 C17 C16 117.9(3) . . ? C17 C18 C19 122.6(3) . . ? C20 C19 C18 120.0(3) . . ? C19 C20 C21 118.3(3) . . ? C20 C21 C16 121.1(3) . . ? C20 C21 C22 132.9(3) . . ? C16 C21 C22 105.8(2) . . ? N3 C22 C21 110.4(2) . . ? N3 C22 C23 121.7(2) . . ? C21 C22 C23 127.9(3) . . ? C24 C23 C28 119.0(3) . . ? C24 C23 C22 120.9(3) . . ? C28 C23 C22 120.1(3) . . ? C25 C24 C23 120.6(3) . . ? C26 C25 C24 119.6(3) . . ? C25 C26 C27 120.4(3) . . ? C28 C27 C26 120.1(3) . . ? C27 C28 C23 120.3(3) . . ? N5 C29 N4 128.1(2) . . ? N5 C29 C30 124.0(2) . . ? N4 C29 C30 107.8(2) . . ? C31 C30 C35 120.4(3) . . ? C31 C30 C29 132.7(3) . . ? C35 C30 C29 106.9(2) . . ? C32 C31 C30 118.4(3) . . ? C31 C32 C33 121.5(3) . . ? C34 C33 C32 120.9(3) . . ? C33 C34 C35 117.9(3) . . ? C34 C35 C30 120.8(3) . . ? C34 C35 C36 133.0(3) . . ? C30 C35 C36 106.1(2) . . ? N4 C36 C35 110.3(2) . . ? N4 C36 C37 122.8(2) . . ? C35 C36 C37 126.9(2) . . ? C38 C37 C42 119.2(3) . . ? C38 C37 C36 121.1(3) . . ? C42 C37 C36 119.6(3) . . ? C37 C38 C39 120.3(3) . . ? C40 C39 C38 120.1(3) . . ? C39 C40 C41 120.3(3) . . ? C40 C41 C42 120.5(3) . . ? C41 C42 C37 119.6(3) . . ? N5 C43 N6 127.7(2) . . ? N5 C43 C44 124.6(2) . . ? N6 C43 C44 107.7(2) . . ? C45 C44 C49 120.6(3) . . ? C45 C44 C43 132.0(3) . . ? C49 C44 C43 107.4(2) . . ? C46 C45 C44 117.8(3) . . ? C45 C46 C47 122.0(3) . . ? C48 C47 C46 120.7(3) . . ? C47 C48 C49 117.9(3) . . ? C48 C49 C44 120.8(2) . . ? C48 C49 C50 133.1(3) . . ? C44 C49 C50 106.0(2) . . ? N6 C50 C49 110.2(2) . . ? N6 C50 C51 123.2(2) . . ? C49 C50 C51 126.5(2) . . ? C56 C51 C52 118.4(3) . . ? C56 C51 C50 120.1(3) . . ? C52 C51 C50 121.5(3) . . ? C53 C52 C51 120.5(3) . . ? C54 C53 C52 120.0(3) . . ? C55 C54 C53 120.3(3) . . ? C54 C55 C56 120.3(3) . . ? C55 C56 C51 120.4(3) . . ? C58 C57 C62 121.7(4) . . ? C58 C57 Cl1 119.3(3) . . ? C62 C57 Cl1 119.0(3) . . ? C57 C58 C59 119.4(4) . . ? C58 C59 C60 120.0(4) . . ? C61 C60 C59 119.8(4) . . ? C60 C61 C62 120.9(5) . . ? C57 C62 C61 118.1(4) . . ? C8 N1 C1 108.5(2) . . ? C8 N1 Zn1 129.00(17) . . ? C1 N1 Zn1 120.93(18) . . ? C15 N2 C1 127.1(2) . . ? C22 N3 C15 108.9(2) . . ? C22 N3 Zn1 128.45(18) . . ? C15 N3 Zn1 121.66(18) . . ? C36 N4 C29 108.8(2) . . ? C36 N4 Zn1 130.19(18) . . ? C29 N4 Zn1 120.34(18) . . ? C29 N5 C43 128.0(2) . . ? C50 N6 C43 108.6(2) . . ? C50 N6 Zn1 130.58(18) . . ? C43 N6 Zn1 120.42(18) . . ? N3 Zn1 N4 126.78(9) . . ? N3 Zn1 N1 94.22(9) . . ? N4 Zn1 N1 107.63(9) . . ? N3 Zn1 N6 108.82(10) . . ? N4 Zn1 N6 95.34(9) . . ? N1 Zn1 N6 127.50(9) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.023 _refine_diff_density_min -0.935 _refine_diff_density_rms 0.086 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 174 33 ' ' 2 0.000 0.500 0.000 26 2 ' ' _platon_squeeze_details ; Platon SQUEEZE proceedure was applied to a highly disordered molecule of dichloromethane. Although the atoms do not appear in the tables for atomic coordinates and equivalent isotropic/unisotropic displacement parameters they are considered in SFAC in order to get the correct values for MW and density. ;