# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common MTAF-4 _chemical_melting_point 'Not measured' _chemical_formula_moiety '(Zn7O5(C9H5N3O2)3)2 Zn4O(C9H5N3O2)6' _chemical_formula_sum 'C108 H60 N36 O35 Zn18' _chemical_formula_weight 3598.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P63/mmc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 20.1753(4) _cell_length_b 20.1753(4) _cell_length_c 25.0329(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 8824.3(3) _cell_formula_units_Z 1 _cell_measurement_temperature 228(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.677 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1780 _exptl_absorpt_coefficient_mu 1.585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5698 _exptl_absorpt_correction_T_max 0.7423 _exptl_absorpt_process_details 'SADABS; (Sheldrick, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 228(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART APEXII CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 41223 _diffrn_reflns_av_R_equivalents 0.0751 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 68.36 _reflns_number_total 2995 _reflns_number_gt 2243 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'APEX2 (Bruker, 2010)' _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^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2995 _refine_ls_number_parameters 177 _refine_ls_number_restraints 73 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0615 _refine_ls_wR_factor_ref 0.1947 _refine_ls_wR_factor_gt 0.1832 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.6667 0.3333 0.2500 0.0368(4) Uani 1 12 d S . . Zn2 Zn 0.56222(4) 0.281112(19) 0.36305(2) 0.0496(3) Uani 1 2 d S . . Zn3 Zn 0.0000 0.0000 0.42536(13) 0.0266(7) Uani 0.25 6 d SP . . Zn4 Zn 0.05241(6) 0.10482(11) 0.47210(9) 0.0365(5) Uani 0.25 2 d SP . . O2 O 0.0000 0.0000 0.5000 0.026(2) Uani 0.50 12 d SP . . O4 O 0.6667 0.3333 0.33326(17) 0.0350(10) Uani 1 6 d S . . O6A O 0.4365(11) 0.2350(14) 0.4001(8) 0.151(8) Uiso 0.25 1 d P A -1 O3 O 0.1740(7) 0.0870(3) 0.4680(5) 0.064(4) Uani 0.25 2 d SPD . . O1 O 0.1427(8) 0.1278(9) 0.4320(7) 0.112(6) Uani 0.25 1 d P . . O8 O 0.1019(6) 0.0510(3) 0.3946(5) 0.053(3) Uani 0.25 2 d SPDU . . C9 C 0.1665(5) 0.0833(3) 0.4188(4) 0.068(3) Uani 0.50 2 d SPD . . C3 C 0.2364(5) 0.1182(3) 0.3829(4) 0.068(3) Uani 0.50 2 d SPD . . C5 C 0.3645(5) 0.1823(3) 0.3177(4) 0.061(3) Uani 0.50 2 d SPD . . C2 C 0.4303(2) 0.21517(12) 0.2776(2) 0.0596(13) Uani 1 2 d S . . H2 H 0.3876 0.1938 0.2998 0.072 Uiso 0.50 2 d SPR . . N5 N 0.5469(3) 0.27344(13) 0.2500 0.0409(12) Uani 1 4 d S . . N7 N 0.50339(19) 0.25169(10) 0.29352(14) 0.0446(9) Uani 1 2 d S . . C4 C 0.3019(7) 0.1800(8) 0.3995(7) 0.099(8) Uani 0.25 1 d PDU B -1 H4 H 0.3048 0.2013 0.4335 0.118 Uiso 0.25 1 calc PR B -1 C10 C 0.3644(8) 0.2112(10) 0.3660(6) 0.101(8) Uani 0.25 1 d PDU B -1 H10 H 0.4093 0.2550 0.3775 0.121 Uiso 0.25 1 calc PR B -1 C12 C 0.2992(8) 0.1160(9) 0.3034(7) 0.138(12) Uani 0.25 1 d PDU B -1 H12 H 0.2980 0.0912 0.2713 0.165 Uiso 0.25 1 calc PR B -1 C13 C 0.2353(8) 0.0855(9) 0.3358(6) 0.136(12) Uani 0.25 1 d PDU B -1 H13 H 0.1904 0.0413 0.3249 0.163 Uiso 0.25 1 calc PR B -1 O5 O 0.4605(6) 0.6499(6) 0.6009(6) 0.125(4) Uani 0.50 1 d PDU . . C11 C 0.4180(4) 0.5820(4) 0.5867(5) 0.130(8) Uani 0.50 2 d SPDU . . C1 C 0.5494(2) 0.4506(2) 0.4499(3) 0.109(3) Uani 1 2 d SD . . C6 C 0.5584(5) 0.5584(5) 0.5000 0.166(5) Uani 1 2 d SDU . . H6 H 0.6095 0.5875 0.4884 0.199 Uiso 0.50 1 calc PR . . C7 C 0.5157(3) 0.4843(3) 0.4837(4) 0.111(6) Uani 0.50 2 d SPDU . . C8 C 0.5289(9) 0.5916(9) 0.5327(3) 0.175(9) Uani 0.50 1 d PD . . H8 H 0.5601 0.6425 0.5440 0.211 Uiso 0.50 1 calc PR . . N1 N 0.5672(6) 0.3670(5) 0.4067(6) 0.080(3) Uani 0.50 1 d PD . . N6A N 0.5165(5) 0.3750(6) 0.4333(3) 0.087(3) Uani 0.25 1 d P . . C6A C 0.5165(5) 0.3750(6) 0.4333(3) 0.087(3) Uani 0.25 1 d P . . H6A H 0.4660 0.3362 0.4401 0.104 Uiso 0.25 1 calc PR A . 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 0.0354(5) 0.0354(5) 0.0397(8) 0.000 0.000 0.0177(2) Zn2 0.0556(4) 0.0553(4) 0.0381(4) 0.00045(13) 0.0009(3) 0.0278(2) Zn3 0.0252(9) 0.0252(9) 0.0294(17) 0.000 0.000 0.0126(5) Zn4 0.0385(9) 0.0283(10) 0.0392(12) 0.0024(8) 0.0012(4) 0.0141(5) O2 0.020(3) 0.020(3) 0.039(7) 0.000 0.000 0.0102(16) O4 0.0406(16) 0.0406(16) 0.024(2) 0.000 0.000 0.0203(8) O3 0.030(6) 0.100(10) 0.040(7) 0.007(3) 0.013(6) 0.015(3) O1 0.078(9) 0.089(10) 0.147(15) 0.003(10) 0.062(10) 0.025(7) O8 0.028(5) 0.068(6) 0.048(6) 0.010(2) 0.020(5) 0.014(3) C9 0.042(6) 0.080(6) 0.068(8) 0.012(3) 0.025(5) 0.021(3) C3 0.036(5) 0.090(6) 0.061(7) 0.014(2) 0.028(5) 0.018(3) C5 0.032(5) 0.080(6) 0.053(6) 0.009(2) 0.019(4) 0.016(2) C2 0.029(2) 0.085(3) 0.046(2) 0.0007(10) 0.001(2) 0.0145(11) N5 0.026(2) 0.049(2) 0.039(3) 0.000 0.000 0.0132(11) N7 0.0294(17) 0.0581(17) 0.0367(19) 0.0039(7) 0.0079(15) 0.0147(9) C4 0.048(8) 0.092(13) 0.088(11) -0.034(9) 0.037(8) -0.016(8) C10 0.047(8) 0.110(16) 0.091(12) -0.029(10) 0.029(8) -0.001(8) C12 0.060(10) 0.15(2) 0.129(16) -0.074(14) 0.059(11) -0.006(10) C13 0.058(9) 0.140(19) 0.101(13) -0.059(13) 0.050(10) -0.032(10) O5 0.138(9) 0.163(9) 0.120(8) -0.086(7) -0.028(7) 0.109(7) C11 0.151(12) 0.151(12) 0.120(15) -0.006(7) 0.006(7) 0.099(14) C1 0.120(5) 0.120(5) 0.104(6) -0.033(3) 0.033(3) 0.071(6) C6 0.129(5) 0.129(5) 0.224(12) -0.074(5) 0.074(5) 0.054(6) C7 0.108(8) 0.108(8) 0.122(12) -0.035(5) 0.035(5) 0.058(10) C8 0.129(12) 0.156(13) 0.24(2) -0.089(14) 0.039(13) 0.067(11) N1 0.084(6) 0.091(7) 0.071(6) -0.015(6) 0.002(5) 0.050(5) N6A 0.075(5) 0.108(7) 0.091(6) -0.012(5) 0.031(5) 0.056(5) C6A 0.075(5) 0.108(7) 0.091(6) -0.012(5) 0.031(5) 0.056(5) _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 O4 2.084(4) . ? Zn1 O4 2.084(4) 14_666 ? Zn1 N5 2.093(5) 3_655 ? Zn1 N5 2.093(5) . ? Zn1 N5 2.093(5) 14_666 ? Zn2 O5 1.898(14) 8_656 ? Zn2 O5 1.898(14) 13_666 ? Zn2 O4 1.9713(18) . ? Zn2 N1 2.008(17) 20 ? Zn2 N1 2.008(17) . ? Zn2 N7 2.021(4) . ? Zn2 O6A 2.409(19) 20 ? Zn2 O6A 2.409(19) . ? Zn3 O2 1.868(3) . ? Zn3 O8 1.939(10) 5 ? Zn3 O8 1.939(10) 3 ? Zn3 O8 1.939(10) . ? Zn3 Zn4 2.173(3) . ? Zn3 Zn4 2.173(3) 3 ? Zn3 Zn4 2.173(3) 5 ? Zn3 Zn4 3.153(3) 15_556 ? Zn3 Zn4 3.153(3) 17_556 ? Zn3 Zn4 3.153(3) 13_556 ? Zn4 O1 1.923(12) . ? Zn4 O1 1.923(12) 19 ? Zn4 O3 1.925(12) 17_556 ? Zn4 O2 1.960(2) . ? Zn4 Zn4 2.303(3) 15_556 ? Zn4 Zn4 2.303(3) 17_556 ? Zn4 Zn3 3.153(3) 13_556 ? O2 Zn3 1.868(3) 13_556 ? O2 Zn4 1.960(2) 15_556 ? O2 Zn4 1.960(2) 3 ? O2 Zn4 1.960(2) 13_556 ? O2 Zn4 1.960(2) 17_556 ? O2 Zn4 1.960(2) 5 ? O4 Zn2 1.9713(18) 3_655 ? O4 Zn2 1.9713(18) 5_665 ? O3 C9 1.239(14) . ? O3 O1 1.55(2) 20 ? O3 O1 1.55(2) . ? O3 Zn4 1.925(12) 15_556 ? O1 C9 1.256(16) . ? O1 O8 1.636(18) . ? O8 C9 1.281(13) . ? O8 O1 1.636(18) 20 ? C9 O1 1.256(16) 20 ? C9 C3 1.516(11) . ? C3 C13 1.345(15) 20 ? C3 C13 1.345(15) . ? C3 C4 1.352(14) . ? C3 C4 1.352(14) 20 ? C5 C10 1.343(14) . ? C5 C10 1.343(14) 20 ? C5 C12 1.375(14) . ? C5 C12 1.375(14) 20 ? C5 C2 1.527(10) . ? C5 H2 0.6039 . ? C2 N7 1.337(6) . ? C2 C2 1.381(10) 16_556 ? C2 H2 0.9300 . ? N5 N7 1.328(4) . ? N5 N7 1.328(4) 16_556 ? C4 C10 1.378(15) . ? C4 H4 0.9400 . ? C10 H10 0.9400 . ? C12 C13 1.381(15) . ? C12 H12 0.9400 . ? C13 H13 0.9400 . ? O5 N1 0.523(14) 13_666 ? O5 C6A 1.196(17) 13_666 ? O5 N6A 1.196(17) 13_666 ? O5 C11 1.249(10) . ? O5 N1 1.797(9) 9_556 ? O5 Zn2 1.898(14) 13_666 ? C11 N1 0.931(18) 9_556 ? C11 N1 0.931(18) 13_666 ? C11 O5 1.249(10) 21_665 ? C11 C6A 1.266(11) 9_556 ? C11 N6A 1.266(11) 9_556 ? C11 N6A 1.266(11) 13_666 ? C11 C6A 1.266(11) 13_666 ? C11 C1 1.464(16) 9_556 ? C11 C1 1.464(16) 13_666 ? C1 C6A 1.389(10) 21_665 ? C1 N6A 1.389(10) . ? C1 N6A 1.389(10) 21_665 ? C1 C8 1.436(15) 9_556 ? C1 C8 1.436(15) 13_666 ? C1 C7 1.449(14) . ? C1 C7 1.449(14) 21_665 ? C1 C11 1.464(16) 13_666 ? C6 C7 1.363(9) . ? C6 C8 1.368(11) . ? C6 H6 0.9400 . ? C7 C7 0.00(3) 21_665 ? C7 C6 1.363(9) 21_665 ? C7 C7 1.37(3) 9_556 ? C7 C7 1.37(3) 13_666 ? C7 C8 1.395(16) 13_666 ? C7 C8 1.395(16) 9_556 ? C8 C1 1.436(15) 9_556 ? C8 H8 0.9400 . ? N1 O5 0.523(14) 13_666 ? N1 C11 0.931(18) 13_666 ? N1 N6A 1.296(19) . ? N1 N1 1.327(10) 21_665 ? N1 O5 1.797(9) 9_556 ? N6A O5 1.196(17) 13_666 ? N6A C11 1.266(11) 13_666 ? N6A C8 1.623(13) 13_666 ? 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 O4 Zn1 O4 180.0 . 14_666 ? O4 Zn1 N5 90.0 . 3_655 ? O4 Zn1 N5 90.0 14_666 3_655 ? O4 Zn1 N5 90.000(1) . . ? O4 Zn1 N5 89.999(1) 14_666 . ? N5 Zn1 N5 120.0 3_655 . ? O4 Zn1 N5 90.000(1) . 14_666 ? O4 Zn1 N5 89.999(1) 14_666 14_666 ? N5 Zn1 N5 120.000(1) 3_655 14_666 ? N5 Zn1 N5 120.000(1) . 14_666 ? O5 Zn2 O5 117.4(8) 8_656 13_666 ? O5 Zn2 O4 111.9(3) 8_656 . ? O5 Zn2 O4 111.9(3) 13_666 . ? O5 Zn2 N1 15.0(5) 8_656 20 ? O5 Zn2 N1 117.8(3) 13_666 20 ? O4 Zn2 N1 99.5(3) . 20 ? O5 Zn2 N1 117.8(3) 8_656 . ? O5 Zn2 N1 15.0(5) 13_666 . ? O4 Zn2 N1 99.5(3) . . ? N1 Zn2 N1 113.8(7) 20 . ? O5 Zn2 N7 107.7(4) 8_656 . ? O5 Zn2 N7 107.7(4) 13_666 . ? O4 Zn2 N7 98.34(15) . . ? N1 Zn2 N7 119.4(4) 20 . ? N1 Zn2 N7 119.4(4) . . ? O5 Zn2 O6A 60.4(6) 8_656 20 ? O5 Zn2 O6A 75.3(7) 13_666 20 ? O4 Zn2 O6A 171.9(6) . 20 ? N1 Zn2 O6A 73.3(6) 20 20 ? N1 Zn2 O6A 87.0(6) . 20 ? N7 Zn2 O6A 82.4(5) . 20 ? O5 Zn2 O6A 75.3(7) 8_656 . ? O5 Zn2 O6A 60.4(6) 13_666 . ? O4 Zn2 O6A 171.9(6) . . ? N1 Zn2 O6A 87.0(6) 20 . ? N1 Zn2 O6A 73.3(6) . . ? N7 Zn2 O6A 82.4(5) . . ? O6A Zn2 O6A 16.2(12) 20 . ? O2 Zn3 O8 113.4(4) . 5 ? O2 Zn3 O8 113.4(4) . 3 ? O8 Zn3 O8 105.3(4) 5 3 ? O2 Zn3 O8 113.4(4) . . ? O8 Zn3 O8 105.3(4) 5 . ? O8 Zn3 O8 105.3(4) 3 . ? O2 Zn3 Zn4 57.43(9) . . ? O8 Zn3 Zn4 170.8(4) 5 . ? O8 Zn3 Zn4 80.0(3) 3 . ? O8 Zn3 Zn4 80.0(3) . . ? O2 Zn3 Zn4 57.43(9) . 3 ? O8 Zn3 Zn4 80.0(3) 5 3 ? O8 Zn3 Zn4 80.0(3) 3 3 ? O8 Zn3 Zn4 170.8(4) . 3 ? Zn4 Zn3 Zn4 93.74(13) . 3 ? O2 Zn3 Zn4 57.43(9) . 5 ? O8 Zn3 Zn4 80.0(3) 5 5 ? O8 Zn3 Zn4 170.8(4) 3 5 ? O8 Zn3 Zn4 80.0(3) . 5 ? Zn4 Zn3 Zn4 93.74(13) . 5 ? Zn4 Zn3 Zn4 93.75(13) 3 5 ? O2 Zn3 Zn4 35.51(5) . 15_556 ? O8 Zn3 Zn4 126.1(3) 5 15_556 ? O8 Zn3 Zn4 126.1(3) 3 15_556 ? O8 Zn3 Zn4 77.8(4) . 15_556 ? Zn4 Zn3 Zn4 46.92(7) . 15_556 ? Zn4 Zn3 Zn4 92.94(12) 3 15_556 ? Zn4 Zn3 Zn4 46.93(7) 5 15_556 ? O2 Zn3 Zn4 35.51(5) . 17_556 ? O8 Zn3 Zn4 126.1(3) 5 17_556 ? O8 Zn3 Zn4 77.8(4) 3 17_556 ? O8 Zn3 Zn4 126.1(3) . 17_556 ? Zn4 Zn3 Zn4 46.92(7) . 17_556 ? Zn4 Zn3 Zn4 46.93(7) 3 17_556 ? Zn4 Zn3 Zn4 92.94(12) 5 17_556 ? Zn4 Zn3 Zn4 60.40(8) 15_556 17_556 ? O2 Zn3 Zn4 35.51(5) . 13_556 ? O8 Zn3 Zn4 77.8(4) 5 13_556 ? O8 Zn3 Zn4 126.1(3) 3 13_556 ? O8 Zn3 Zn4 126.1(3) . 13_556 ? Zn4 Zn3 Zn4 92.94(12) . 13_556 ? Zn4 Zn3 Zn4 46.93(7) 3 13_556 ? Zn4 Zn3 Zn4 46.93(7) 5 13_556 ? Zn4 Zn3 Zn4 60.40(8) 15_556 13_556 ? Zn4 Zn3 Zn4 60.40(8) 17_556 13_556 ? O1 Zn4 O1 111.6(12) . 19 ? O1 Zn4 O3 106.0(6) . 17_556 ? O1 Zn4 O3 106.0(6) 19 17_556 ? O1 Zn4 O2 112.4(5) . . ? O1 Zn4 O2 112.4(5) 19 . ? O3 Zn4 O2 108.0(4) 17_556 . ? O1 Zn4 Zn3 84.0(5) . . ? O1 Zn4 Zn3 84.0(5) 19 . ? O3 Zn4 Zn3 161.5(4) 17_556 . ? O2 Zn4 Zn3 53.44(9) . . ? O1 Zn4 Zn4 80.2(6) . 15_556 ? O1 Zn4 Zn4 165.7(5) 19 15_556 ? O3 Zn4 Zn4 77.1(3) 17_556 15_556 ? O2 Zn4 Zn4 54.02(3) . 15_556 ? Zn3 Zn4 Zn4 89.51(7) . 15_556 ? O1 Zn4 Zn4 165.7(5) . 17_556 ? O1 Zn4 Zn4 80.2(6) 19 17_556 ? O3 Zn4 Zn4 77.1(3) 17_556 17_556 ? O2 Zn4 Zn4 54.02(3) . 17_556 ? Zn3 Zn4 Zn4 89.51(7) . 17_556 ? Zn4 Zn4 Zn4 87.04(14) 15_556 17_556 ? O1 Zn4 Zn3 123.1(6) . 13_556 ? O1 Zn4 Zn3 123.1(6) 19 13_556 ? O3 Zn4 Zn3 74.4(4) 17_556 13_556 ? O2 Zn4 Zn3 33.62(5) . 13_556 ? Zn3 Zn4 Zn3 87.06(12) . 13_556 ? Zn4 Zn4 Zn3 43.57(7) 15_556 13_556 ? Zn4 Zn4 Zn3 43.57(7) 17_556 13_556 ? Zn3 O2 Zn3 180.0 . 13_556 ? Zn3 O2 Zn4 69.13(7) . . ? Zn3 O2 Zn4 110.87(7) 13_556 . ? Zn3 O2 Zn4 110.87(7) . 15_556 ? Zn3 O2 Zn4 69.13(7) 13_556 15_556 ? Zn4 O2 Zn4 71.97(7) . 15_556 ? Zn3 O2 Zn4 69.13(7) . 3 ? Zn3 O2 Zn4 110.87(7) 13_556 3 ? Zn4 O2 Zn4 108.03(7) . 3 ? Zn4 O2 Zn4 180.0 15_556 3 ? Zn3 O2 Zn4 110.87(7) . 13_556 ? Zn3 O2 Zn4 69.13(7) 13_556 13_556 ? Zn4 O2 Zn4 179.999(1) . 13_556 ? Zn4 O2 Zn4 108.03(7) 15_556 13_556 ? Zn4 O2 Zn4 71.97(7) 3 13_556 ? Zn3 O2 Zn4 110.87(7) . 17_556 ? Zn3 O2 Zn4 69.13(7) 13_556 17_556 ? Zn4 O2 Zn4 71.97(7) . 17_556 ? Zn4 O2 Zn4 108.03(7) 15_556 17_556 ? Zn4 O2 Zn4 71.97(7) 3 17_556 ? Zn4 O2 Zn4 108.03(7) 13_556 17_556 ? Zn3 O2 Zn4 69.13(7) . 5 ? Zn3 O2 Zn4 110.87(7) 13_556 5 ? Zn4 O2 Zn4 108.03(7) . 5 ? Zn4 O2 Zn4 71.97(7) 15_556 5 ? Zn4 O2 Zn4 108.03(7) 3 5 ? Zn4 O2 Zn4 71.97(7) 13_556 5 ? Zn4 O2 Zn4 180.00(12) 17_556 5 ? Zn2 O4 Zn2 106.58(13) 3_655 5_665 ? Zn2 O4 Zn2 106.58(13) 3_655 . ? Zn2 O4 Zn2 106.58(13) 5_665 . ? Zn2 O4 Zn1 112.23(12) 3_655 . ? Zn2 O4 Zn1 112.23(12) 5_665 . ? Zn2 O4 Zn1 112.23(12) . . ? C9 O3 O1 52.0(7) . 20 ? C9 O3 O1 52.0(7) . . ? O1 O3 O1 94.3(14) 20 . ? C9 O3 Zn4 135.1(10) . 15_556 ? O1 O3 Zn4 103.4(7) 20 15_556 ? O1 O3 Zn4 103.4(7) . 15_556 ? C9 O1 O3 51.0(9) . . ? C9 O1 O8 50.5(8) . . ? O3 O1 O8 88.6(9) . . ? C9 O1 Zn4 128.3(11) . . ? O3 O1 Zn4 99.0(10) . . ? O8 O1 Zn4 95.9(7) . . ? C9 O8 O1 49.2(7) . 20 ? C9 O8 O1 49.2(7) . . ? O1 O8 O1 88.2(15) 20 . ? C9 O8 Zn3 128.5(9) . . ? O1 O8 Zn3 100.0(6) 20 . ? O1 O8 Zn3 100.0(6) . . ? O3 C9 O1 76.9(11) . 20 ? O3 C9 O1 76.9(11) . . ? O1 C9 O1 130.0(15) 20 . ? O3 C9 O8 124.2(11) . . ? O1 C9 O8 80.3(9) 20 . ? O1 C9 O8 80.3(9) . . ? O3 C9 C3 120.4(10) . . ? O1 C9 C3 115.0(7) 20 . ? O1 C9 C3 115.0(7) . . ? O8 C9 C3 115.4(10) . . ? C13 C3 C13 57.7(14) 20 . ? C13 C3 C4 94.2(12) 20 . ? C13 C3 C4 119.4(11) . . ? C13 C3 C4 119.4(11) 20 20 ? C13 C3 C4 94.2(12) . 20 ? C4 C3 C4 51.3(16) . 20 ? C13 C3 C9 120.5(9) 20 . ? C13 C3 C9 120.5(9) . . ? C4 C3 C9 119.9(9) . . ? C4 C3 C9 119.9(9) 20 . ? C10 C5 C10 51.7(18) . 20 ? C10 C5 C12 116.6(11) . . ? C10 C5 C12 91.0(12) 20 . ? C10 C5 C12 91.0(12) . 20 ? C10 C5 C12 116.6(11) 20 20 ? C12 C5 C12 59.1(16) . 20 ? C10 C5 C2 126.4(9) . . ? C10 C5 C2 126.4(9) 20 . ? C12 C5 C2 117.0(9) . . ? C12 C5 C2 117.0(9) 20 . ? C10 C5 H2 132.1 . . ? C10 C5 H2 132.1 20 . ? C12 C5 H2 111.2 . . ? C12 C5 H2 111.2 20 . ? C2 C5 H2 6.9 . . ? N7 C2 C2 107.4(3) . 16_556 ? N7 C2 C5 121.5(6) . . ? C2 C2 C5 131.1(4) 16_556 . ? N7 C2 H2 126.0 . . ? C2 C2 H2 126.6 16_556 . ? C5 C2 H2 4.5 . . ? N7 N5 N7 110.2(4) . 16_556 ? N7 N5 Zn1 124.9(2) . . ? N7 N5 Zn1 124.9(2) 16_556 . ? N5 N7 C2 107.5(4) . . ? N5 N7 Zn2 114.5(3) . . ? C2 N7 Zn2 137.9(3) . . ? C3 C4 C10 118.9(13) . . ? C3 C4 H4 120.5 . . ? C10 C4 H4 120.5 . . ? C5 C10 C4 123.4(14) . . ? C5 C10 H10 118.3 . . ? C4 C10 H10 118.3 . . ? C5 C12 C13 120.6(14) . . ? C5 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C3 C13 C12 120.9(14) . . ? C3 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? N1 O5 C6A 89(4) 13_666 13_666 ? N1 O5 N6A 89(4) 13_666 13_666 ? C6A O5 N6A 0.0(10) 13_666 13_666 ? N1 O5 C11 42(3) 13_666 . ? C6A O5 C11 62.3(9) 13_666 . ? N6A O5 C11 62.3(9) 13_666 . ? N1 O5 N1 22.3(16) 13_666 9_556 ? C6A O5 N1 89.0(12) 13_666 9_556 ? N6A O5 N1 89.0(12) 13_666 9_556 ? C11 O5 N1 29.1(9) . 9_556 ? N1 O5 Zn2 95(4) 13_666 13_666 ? C6A O5 Zn2 159.1(11) 13_666 13_666 ? N6A O5 Zn2 159.1(11) 13_666 13_666 ? C11 O5 Zn2 130.8(11) . 13_666 ? N1 O5 Zn2 101.8(12) 9_556 13_666 ? N1 C11 N1 91(2) 9_556 13_666 ? N1 C11 O5 22.2(13) 9_556 21_665 ? N1 C11 O5 110.1(15) 13_666 21_665 ? N1 C11 O5 110.1(15) 9_556 . ? N1 C11 O5 22.2(13) 13_666 . ? O5 C11 O5 126.0(18) 21_665 . ? N1 C11 C6A 70.4(10) 9_556 9_556 ? N1 C11 C6A 153.7(17) 13_666 9_556 ? O5 C11 C6A 56.8(8) 21_665 9_556 ? O5 C11 C6A 172.9(8) . 9_556 ? N1 C11 N6A 70.4(10) 9_556 9_556 ? N1 C11 N6A 153.7(17) 13_666 9_556 ? O5 C11 N6A 56.8(8) 21_665 9_556 ? O5 C11 N6A 172.9(8) . 9_556 ? C6A C11 N6A 0.0(15) 9_556 9_556 ? N1 C11 N6A 153.7(17) 9_556 13_666 ? N1 C11 N6A 70.4(10) 13_666 13_666 ? O5 C11 N6A 172.9(8) 21_665 13_666 ? O5 C11 N6A 56.8(8) . 13_666 ? C6A C11 N6A 119.6(15) 9_556 13_666 ? N6A C11 N6A 119.6(15) 9_556 13_666 ? N1 C11 C6A 153.7(17) 9_556 13_666 ? N1 C11 C6A 70.4(10) 13_666 13_666 ? O5 C11 C6A 172.9(8) 21_665 13_666 ? O5 C11 C6A 56.8(8) . 13_666 ? C6A C11 C6A 119.6(15) 9_556 13_666 ? N6A C11 C6A 119.6(15) 9_556 13_666 ? N6A C11 C6A 0.0(9) 13_666 13_666 ? N1 C11 C1 129.7(13) 9_556 9_556 ? N1 C11 C1 129.7(13) 13_666 9_556 ? O5 C11 C1 117.0(9) 21_665 9_556 ? O5 C11 C1 117.0(9) . 9_556 ? C6A C11 C1 60.6(8) 9_556 9_556 ? N6A C11 C1 60.6(8) 9_556 9_556 ? N6A C11 C1 60.6(8) 13_666 9_556 ? C6A C11 C1 60.6(8) 13_666 9_556 ? N1 C11 C1 129.7(13) 9_556 13_666 ? N1 C11 C1 129.7(13) 13_666 13_666 ? O5 C11 C1 117.0(9) 21_665 13_666 ? O5 C11 C1 117.0(9) . 13_666 ? C6A C11 C1 60.6(8) 9_556 13_666 ? N6A C11 C1 60.6(8) 9_556 13_666 ? N6A C11 C1 60.6(8) 13_666 13_666 ? C6A C11 C1 60.6(8) 13_666 13_666 ? C1 C11 C1 0.0(5) 9_556 13_666 ? C6A C1 N6A 103.9(7) 21_665 . ? C6A C1 N6A 0.001(2) 21_665 21_665 ? N6A C1 N6A 103.9(7) . 21_665 ? C6A C1 C8 70.1(6) 21_665 9_556 ? N6A C1 C8 173.4(7) . 9_556 ? N6A C1 C8 70.1(6) 21_665 9_556 ? C6A C1 C8 173.4(7) 21_665 13_666 ? N6A C1 C8 70.1(6) . 13_666 ? N6A C1 C8 173.4(7) 21_665 13_666 ? C8 C1 C8 115.7(11) 9_556 13_666 ? C6A C1 C7 127.8(4) 21_665 . ? N6A C1 C7 127.8(4) . . ? N6A C1 C7 127.8(4) 21_665 . ? C8 C1 C7 57.8(6) 9_556 . ? C8 C1 C7 57.8(6) 13_666 . ? C6A C1 C7 127.8(4) 21_665 21_665 ? N6A C1 C7 127.8(4) . 21_665 ? N6A C1 C7 127.8(4) 21_665 21_665 ? C8 C1 C7 57.8(6) 9_556 21_665 ? C8 C1 C7 57.8(6) 13_666 21_665 ? C7 C1 C7 0.0(9) . 21_665 ? C6A C1 C11 52.6(4) 21_665 13_666 ? N6A C1 C11 52.6(4) . 13_666 ? N6A C1 C11 52.6(4) 21_665 13_666 ? C8 C1 C11 122.1(6) 9_556 13_666 ? C8 C1 C11 122.1(6) 13_666 13_666 ? C7 C1 C11 176.9(7) . 13_666 ? C7 C1 C11 176.9(7) 21_665 13_666 ? C7 C6 C8 121.6(12) . . ? C7 C6 H6 119.2 . . ? C8 C6 H6 119.2 . . ? C7 C7 C6 0.0(2) 21_665 . ? C7 C7 C6 0.0(6) 21_665 21_665 ? C6 C7 C6 119.8(11) . 21_665 ? C7 C7 C7 0(10) 21_665 9_556 ? C6 C7 C7 59.9(6) . 9_556 ? C6 C7 C7 59.9(6) 21_665 9_556 ? C7 C7 C7 0(10) 21_665 13_666 ? C6 C7 C7 59.9(6) . 13_666 ? C6 C7 C7 59.9(6) 21_665 13_666 ? C7 C7 C7 0.0(9) 9_556 13_666 ? C7 C7 C8 0(10) 21_665 13_666 ? C6 C7 C8 179.2(12) . 13_666 ? C6 C7 C8 59.5(5) 21_665 13_666 ? C7 C7 C8 119.4(7) 9_556 13_666 ? C7 C7 C8 119.4(7) 13_666 13_666 ? C7 C7 C8 0(10) 21_665 9_556 ? C6 C7 C8 59.5(5) . 9_556 ? C6 C7 C8 179.2(13) 21_665 9_556 ? C7 C7 C8 119.4(7) 9_556 9_556 ? C7 C7 C8 119.4(7) 13_666 9_556 ? C8 C7 C8 121.2(14) 13_666 9_556 ? C7 C7 C1 0(10) 21_665 . ? C6 C7 C1 120.1(6) . . ? C6 C7 C1 120.1(6) 21_665 . ? C7 C7 C1 179.2(8) 9_556 . ? C7 C7 C1 179.2(8) 13_666 . ? C8 C7 C1 60.6(7) 13_666 . ? C8 C7 C1 60.6(7) 9_556 . ? C6 C8 C1 120.6(12) . 9_556 ? C6 C8 H8 119.7 . . ? C1 C8 H8 119.7 9_556 . ? O5 N1 C11 115(4) 13_666 13_666 ? O5 N1 N6A 67(3) 13_666 . ? C11 N1 N6A 67.0(15) 13_666 . ? O5 N1 N1 149(2) 13_666 21_665 ? C11 N1 N1 44.5(12) 13_666 21_665 ? N6A N1 N1 109.4(6) . 21_665 ? O5 N1 O5 141(3) 13_666 9_556 ? C11 N1 O5 40.8(8) 13_666 9_556 ? N6A N1 O5 107.4(14) . 9_556 ? N1 N1 O5 8.6(8) 21_665 9_556 ? O5 N1 Zn2 70(3) 13_666 . ? C11 N1 Zn2 154.0(16) 13_666 . ? N6A N1 Zn2 133.2(6) . . ? N1 N1 Zn2 117.2(3) 21_665 . ? O5 N1 Zn2 117.9(13) 9_556 . ? O5 N6A C11 60.9(8) 13_666 13_666 ? O5 N6A N1 23.8(7) 13_666 . ? C11 N6A N1 42.6(8) 13_666 . ? O5 N6A C1 127.1(9) 13_666 . ? C11 N6A C1 66.8(8) 13_666 . ? N1 N6A C1 108.6(8) . . ? O5 N6A C8 165.2(11) 13_666 13_666 ? C11 N6A C8 122.4(11) 13_666 13_666 ? N1 N6A C8 164.9(11) . 13_666 ? C1 N6A C8 56.3(7) . 13_666 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 66.60 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.499 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.088 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 -0.014 -0.011 0.219 5394 133 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 951981'