data_1_sqd _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C124 H102 B4 F16 N30 O12 Zn4' _chemical_formula_weight 2813.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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 'Tetragonal'' _symmetry_space_group_name_H-M 'P-42(1)c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 19.8510(8) _cell_length_b 19.8510(8) _cell_length_c 22.6268(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8916.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 9916 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 20.23 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.048 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2872 _exptl_absorpt_coefficient_mu 0.600 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8405 _exptl_absorpt_correction_T_max 0.8843 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56117 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_sigmaI/netI 0.0523 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7847 _reflns_number_gt 4959 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0980P)^2^+0.7000P] 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 mixed _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(2) _refine_ls_number_reflns 7847 _refine_ls_number_parameters 470 _refine_ls_number_restraints 165 _refine_ls_R_factor_all 0.1055 _refine_ls_R_factor_gt 0.0736 _refine_ls_wR_factor_ref 0.1877 _refine_ls_wR_factor_gt 0.1741 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.127 _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 0.56486(3) 0.19876(3) 1.46351(4) 0.0722(3) Uani 1 1 d . . . O1 O 0.4941(2) 0.24891(19) 1.51928(19) 0.0717(11) Uani 1 1 d . . . O2 O 0.2905(2) 0.3836(2) 1.5585(2) 0.0771(11) Uani 1 1 d . . . O3 O 0.4933(8) 0.3936(9) 1.8356(7) 0.351(8) Uani 1 1 d DU . . N1 N 0.6592(2) 0.1428(2) 1.4564(3) 0.0771(14) Uani 1 1 d . . . N2 N 0.5939(2) 0.1766(2) 1.5476(2) 0.0756(14) Uani 1 1 d . . . N3 N 0.5530(2) 0.1990(3) 1.5932(3) 0.0838(15) Uani 1 1 d . . . N4 N 0.2686(2) 0.4217(3) 1.6515(2) 0.0808(15) Uani 1 1 d . . . N5 N 0.2187(2) 0.4557(2) 1.6248(3) 0.0823(16) Uani 1 1 d . . . N6 N 0.1252(2) 0.5096(3) 1.5606(3) 0.0788(15) Uani 1 1 d . . . N7 N 0.4235(3) 0.2954(3) 1.7124(2) 0.0978(18) Uani 1 1 d . . . C1 C 0.6906(4) 0.1286(4) 1.4099(4) 0.101(2) Uani 1 1 d . . . H1A H 0.6719 0.1418 1.3730 0.121 Uiso 1 1 calc R . . C2 C 0.7556(5) 0.0921(5) 1.4106(6) 0.130(4) Uani 1 1 d . . . H2A H 0.7800 0.0814 1.3757 0.156 Uiso 1 1 calc R . . C3 C 0.7774(5) 0.0752(6) 1.4658(6) 0.150(4) Uani 1 1 d . . . H3A H 0.8183 0.0509 1.4699 0.180 Uiso 1 1 calc R . . C4 C 0.7450(4) 0.0909(5) 1.5113(5) 0.127(3) Uani 1 1 d . . . H4A H 0.7623 0.0788 1.5489 0.152 Uiso 1 1 calc R . . C5 C 0.6855(3) 0.1249(4) 1.5080(4) 0.0836(18) Uani 1 1 d . . . C6 C 0.6474(3) 0.1432(3) 1.5579(3) 0.0869(19) Uani 1 1 d . . . H6A H 0.6607 0.1314 1.5969 0.104 Uiso 1 1 calc R . . C7 C 0.4987(3) 0.2384(3) 1.5718(3) 0.0690(16) Uani 1 1 d . . . C8 C 0.4541(3) 0.2644(4) 1.6149(3) 0.0860(19) Uani 1 1 d . . . C9 C 0.3855(3) 0.2893(3) 1.5893(3) 0.0862(19) Uani 1 1 d . . . H9A H 0.3959 0.3161 1.5530 0.103 Uiso 1 1 calc R . . C10 C 0.3574(3) 0.3369(3) 1.6337(3) 0.0803(17) Uani 1 1 d . . . C11 C 0.3026(3) 0.3816(3) 1.6103(4) 0.0783(18) Uani 1 1 d . . . C12 C 0.1790(4) 0.4945(4) 1.6541(3) 0.092(2) Uani 1 1 d . . . H12A H 0.1831 0.5015 1.6955 0.111 Uiso 1 1 calc R . . C13 C 0.1255(3) 0.5279(3) 1.6168(4) 0.0798(18) Uani 1 1 d . . . C14 C 0.0819(4) 0.5715(4) 1.6419(4) 0.100(2) Uani 1 1 d . . . H14A H 0.0819 0.5789 1.6834 0.120 Uiso 1 1 calc R . . C15 C 0.0376(4) 0.6051(4) 1.6057(6) 0.124(3) Uani 1 1 d . . . H15A H 0.0091 0.6391 1.6214 0.149 Uiso 1 1 calc R . . C16 C 0.0347(4) 0.5886(4) 1.5453(6) 0.128(3) Uani 1 1 d . . . H16A H 0.0033 0.6096 1.5195 0.154 Uiso 1 1 calc R . . C17 C 0.0803(3) 0.5398(3) 1.5246(4) 0.096(2) Uani 1 1 d . . . H17A H 0.0794 0.5277 1.4840 0.115 Uiso 1 1 calc R . . C18 C 0.3384(4) 0.2319(5) 1.5704(6) 0.136(4) Uani 1 1 d DU . . C19 C 0.3230(6) 0.2216(8) 1.5107(6) 0.193(6) Uani 1 1 d DU . . H19A H 0.3449 0.2488 1.4820 0.231 Uiso 1 1 calc R . . C20 C 0.2797(9) 0.1761(9) 1.4926(8) 0.235(7) Uani 1 1 d DU . . H20A H 0.2651 0.1744 1.4527 0.282 Uiso 1 1 calc R . . C21 C 0.2564(8) 0.1307(7) 1.5340(10) 0.219(8) Uani 1 1 d DU . . H21A H 0.2315 0.0927 1.5210 0.263 Uiso 1 1 calc R . . C22 C 0.2679(9) 0.1387(7) 1.5933(9) 0.241(8) Uani 1 1 d DU . . H22A H 0.2483 0.1093 1.6216 0.290 Uiso 1 1 calc R . . C23 C 0.3099(7) 0.1921(6) 1.6104(7) 0.203(6) Uani 1 1 d DU . . H23A H 0.3180 0.1999 1.6512 0.243 Uiso 1 1 calc R . . C24 C 0.4625(4) 0.2632(3) 1.6728(3) 0.0867(19) Uani 1 1 d . . . H24A H 0.4991 0.2374 1.6878 0.104 Uiso 1 1 calc R . . C25 C 0.3718(3) 0.3325(4) 1.6922(3) 0.095(2) Uani 1 1 d . . . H25A H 0.3445 0.3564 1.7196 0.115 Uiso 1 1 calc R . . C26 C 0.4419(6) 0.2985(7) 1.7758(4) 0.166(5) Uani 1 1 d DU . . H26A H 0.4009 0.3087 1.7990 0.199 Uiso 1 1 calc R . . H26B H 0.4582 0.2536 1.7882 0.199 Uiso 1 1 calc R . . C27 C 0.4937(8) 0.3486(6) 1.7904(6) 0.214(6) Uani 1 1 d DU . . C28 C 0.5557(6) 0.3464(6) 1.7622(6) 0.164(4) Uani 1 1 d DU . . H28A H 0.5719 0.3127 1.7360 0.197 Uiso 1 1 calc R . . C29 C 0.5894(8) 0.4045(9) 1.7806(9) 0.263(8) Uani 1 1 d DU . . H29A H 0.6289 0.4232 1.7636 0.315 Uiso 1 1 calc R . . C30 C 0.5522(9) 0.4309(10) 1.8309(10) 0.336(11) Uani 1 1 d DU . . H30A H 0.5656 0.4670 1.8559 0.403 Uiso 1 1 calc R . . B1 B 0.3628(6) 0.9187(7) 1.2520(6) 0.084(4) Uani 0.50 1 d PD . . F11 F 0.4259(6) 0.9324(7) 1.2724(6) 0.101(4) Uiso 0.317(7) 1 d PD A 1 F12 F 0.3487(5) 0.9050(5) 1.1974(4) 0.065(3) Uiso 0.317(7) 1 d PD A 1 F13 F 0.3665(5) 0.8494(5) 1.2747(5) 0.077(4) Uiso 0.317(7) 1 d PD A 1 F14 F 0.3198(6) 0.9522(6) 1.2833(5) 0.082(4) Uiso 0.317(7) 1 d PD A 1 F11' F 0.3593(14) 0.9846(11) 1.2712(12) 0.128(10) Uiso 0.183(7) 1 d PD A 2 F12' F 0.3752(7) 0.9309(7) 1.1940(5) 0.038(4) Uiso 0.183(7) 1 d PD A 2 F13' F 0.4010(9) 0.8884(9) 1.2809(8) 0.071(6) Uiso 0.183(7) 1 d PD A 2 F14' F 0.2971(12) 0.9170(14) 1.2667(12) 0.129(10) Uiso 0.183(7) 1 d PD A 2 B2 B 0.4511(9) 0.7166(6) 1.1795(9) 0.189(17) Uani 0.50 1 d PD . . F21 F 0.3824(8) 0.7028(12) 1.1774(7) 0.284(11) Uani 0.50 1 d PD . . F22 F 0.4815(6) 0.6785(5) 1.1407(4) 0.147(4) Uani 0.50 1 d PD . . F23 F 0.4637(5) 0.7127(5) 1.2352(3) 0.124(3) Uani 0.50 1 d PD . . F24 F 0.4455(7) 0.7786(4) 1.1558(4) 0.138(4) Uani 0.50 1 d PD . . C101 C 0.9823(9) 0.4137(9) 1.3723(8) 0.113(5) Uiso 0.50 1 d PD . . C102 C 0.9495(9) 0.4060(9) 1.3159(8) 0.128(6) Uiso 0.50 1 d PD . . H11B H 0.9321 0.3600 1.3122 0.192 Uiso 0.50 1 calc PR . . H11C H 0.9820 0.4147 1.2842 0.192 Uiso 0.50 1 calc PR . . H11D H 0.9121 0.4381 1.3130 0.192 Uiso 0.50 1 calc PR . . N101 N 1.0181(10) 0.4268(10) 1.4086(8) 0.172(7) Uiso 0.50 1 d PD . . 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 0.0701(4) 0.0657(4) 0.0808(5) -0.0039(4) 0.0061(4) -0.0061(3) O1 0.081(2) 0.081(2) 0.053(3) 0.0114(19) 0.000(2) 0.015(2) O2 0.077(3) 0.104(3) 0.050(3) 0.015(2) 0.005(2) 0.027(2) O3 0.303(15) 0.344(17) 0.405(19) -0.083(15) -0.016(15) -0.063(14) N1 0.072(3) 0.071(3) 0.088(4) -0.024(3) 0.015(3) -0.007(2) N2 0.070(3) 0.067(3) 0.089(4) -0.007(3) 0.005(3) 0.009(2) N3 0.063(3) 0.091(3) 0.097(4) 0.011(3) 0.000(3) 0.015(3) N4 0.067(3) 0.098(4) 0.077(4) 0.004(3) 0.013(3) 0.035(3) N5 0.074(3) 0.078(3) 0.095(4) 0.013(3) 0.041(3) 0.024(3) N6 0.065(3) 0.081(3) 0.090(5) 0.012(3) 0.008(3) 0.002(2) N7 0.119(4) 0.126(4) 0.049(3) 0.002(3) -0.002(3) 0.055(4) C1 0.079(5) 0.094(5) 0.129(7) -0.019(5) 0.003(5) -0.001(4) C2 0.107(6) 0.106(6) 0.176(11) -0.052(7) 0.042(7) 0.001(5) C3 0.119(7) 0.190(10) 0.140(9) 0.031(10) -0.011(8) 0.028(7) C4 0.091(5) 0.183(9) 0.105(7) -0.015(6) 0.027(5) 0.053(6) C5 0.072(4) 0.096(5) 0.082(5) -0.016(4) 0.000(4) 0.006(4) C6 0.068(4) 0.095(4) 0.098(5) -0.001(4) -0.010(4) 0.017(3) C7 0.057(3) 0.076(4) 0.074(5) 0.001(3) 0.011(3) 0.003(3) C8 0.075(4) 0.111(5) 0.073(5) 0.016(4) 0.001(3) 0.030(3) C9 0.097(5) 0.083(4) 0.078(5) -0.008(4) -0.007(4) 0.024(4) C10 0.077(4) 0.106(5) 0.057(4) 0.019(4) 0.012(3) 0.022(3) C11 0.057(3) 0.078(4) 0.099(6) 0.023(4) 0.013(4) 0.019(3) C12 0.092(5) 0.101(5) 0.085(5) 0.006(4) 0.023(4) -0.006(4) C13 0.065(4) 0.082(4) 0.092(6) 0.006(4) 0.019(4) 0.013(3) C14 0.093(5) 0.100(5) 0.106(6) 0.006(4) 0.017(4) 0.039(4) C15 0.092(5) 0.111(6) 0.169(10) -0.019(6) 0.020(6) 0.028(5) C16 0.100(5) 0.099(5) 0.186(11) -0.004(7) -0.031(7) 0.040(4) C17 0.088(4) 0.107(5) 0.092(6) 0.011(4) -0.012(4) 0.011(4) C18 0.082(5) 0.112(6) 0.214(12) -0.010(7) 0.011(6) 0.014(5) C19 0.175(11) 0.223(13) 0.180(12) -0.091(10) -0.006(9) -0.063(9) C20 0.250(17) 0.196(15) 0.259(18) -0.085(13) -0.007(14) -0.002(13) C21 0.188(12) 0.138(10) 0.33(2) -0.063(14) -0.066(16) -0.010(8) C22 0.247(15) 0.150(11) 0.33(2) -0.016(13) -0.101(15) -0.020(11) C23 0.213(12) 0.143(9) 0.253(14) 0.022(10) -0.064(11) -0.078(9) C24 0.101(5) 0.087(4) 0.072(5) 0.003(4) 0.009(4) 0.031(4) C25 0.088(4) 0.112(5) 0.086(6) -0.003(4) 0.004(4) 0.026(4) C26 0.175(10) 0.232(12) 0.091(7) -0.005(8) -0.025(7) 0.077(10) C27 0.239(14) 0.158(9) 0.243(15) -0.125(10) -0.075(12) 0.034(10) C28 0.112(7) 0.154(9) 0.226(13) -0.057(8) -0.037(8) 0.000(7) C29 0.210(16) 0.238(16) 0.34(2) -0.095(16) 0.007(15) -0.014(13) C30 0.203(17) 0.32(2) 0.49(3) -0.10(2) -0.116(17) -0.071(16) B1 0.054(7) 0.123(13) 0.075(11) -0.029(10) -0.002(7) 0.006(8) B2 0.18(2) 0.018(7) 0.36(5) -0.014(13) -0.18(3) 0.000(9) F21 0.225(15) 0.45(3) 0.174(13) 0.077(17) -0.035(12) -0.203(19) F22 0.232(12) 0.105(7) 0.103(7) -0.012(5) 0.045(7) 0.059(7) F23 0.147(7) 0.193(9) 0.034(4) 0.015(5) 0.004(4) 0.027(7) F24 0.236(12) 0.088(6) 0.089(6) 0.015(5) 0.019(7) -0.008(6) _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 N2 2.037(6) . ? Zn1 N5 2.077(6) 4_658 ? Zn1 O1 2.135(4) . ? Zn1 N6 2.147(5) 4_658 ? Zn1 O2 2.148(4) 4_658 ? Zn1 N1 2.184(5) . ? O1 C7 1.210(7) . ? O2 C11 1.198(8) . ? O2 Zn1 2.148(4) 3_568 ? O3 C27 1.358(14) . ? O3 C30 1.389(15) . ? N1 C1 1.254(9) . ? N1 C5 1.328(8) . ? N2 C6 1.272(8) . ? N2 N3 1.386(7) . ? N3 C7 1.418(8) . ? N4 N5 1.343(7) . ? N4 C11 1.399(8) . ? N5 C12 1.285(8) . ? N5 Zn1 2.077(6) 3_568 ? N6 C13 1.323(9) . ? N6 C17 1.349(8) . ? N6 Zn1 2.147(5) 3_568 ? N7 C25 1.344(8) . ? N7 C24 1.346(8) . ? N7 C26 1.482(11) . ? C1 C2 1.482(11) . ? C2 C3 1.363(13) . ? C3 C4 1.253(13) . ? C4 C5 1.361(9) . ? C5 C6 1.408(9) . ? C7 C8 1.413(9) . ? C8 C24 1.323(9) . ? C8 C9 1.560(9) . ? C9 C10 1.487(9) . ? C9 C18 1.535(12) . ? C10 C25 1.357(9) . ? C10 C11 1.500(8) . ? C12 C13 1.510(10) . ? C13 C14 1.349(9) . ? C14 C15 1.374(12) . ? C15 C16 1.407(13) . ? C16 C17 1.406(11) . ? C18 C23 1.329(12) . ? C18 C19 1.399(12) . ? C19 C20 1.312(14) . ? C20 C21 1.379(16) . ? C21 C22 1.369(15) . ? C22 C23 1.403(14) . ? C26 C27 1.467(15) . ? C27 C28 1.388(14) . ? C28 C29 1.397(14) . ? C29 C30 1.454(17) . ? B1 F13' 1.168(18) . ? B1 F14 1.292(15) . ? B1 F12 1.296(14) . ? B1 F14' 1.35(2) . ? B1 F12' 1.357(17) . ? B1 F11 1.363(16) . ? B1 F11' 1.38(2) . ? B1 F13 1.471(16) . ? B2 F23 1.286(19) . ? B2 F22 1.308(19) . ? B2 F24 1.347(15) . ? B2 F21 1.391(19) . ? C101 N101 1.116(15) . ? C101 C102 1.441(15) . ? 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 Zn1 N5 174.6(2) . 4_658 ? N2 Zn1 O1 74.64(17) . . ? N5 Zn1 O1 110.52(18) 4_658 . ? N2 Zn1 N6 106.6(2) . 4_658 ? N5 Zn1 N6 75.5(2) 4_658 4_658 ? O1 Zn1 N6 90.82(18) . 4_658 ? N2 Zn1 O2 105.35(18) . 4_658 ? N5 Zn1 O2 73.12(17) 4_658 4_658 ? O1 Zn1 O2 93.14(16) . 4_658 ? N6 Zn1 O2 147.7(2) 4_658 4_658 ? N2 Zn1 N1 73.5(2) . . ? N5 Zn1 N1 101.2(2) 4_658 . ? O1 Zn1 N1 147.7(2) . . ? N6 Zn1 N1 103.03(17) 4_658 . ? O2 Zn1 N1 90.34(17) 4_658 . ? C7 O1 Zn1 116.8(4) . . ? C11 O2 Zn1 114.3(4) . 3_568 ? C27 O3 C30 106.7(12) . . ? C1 N1 C5 118.8(6) . . ? C1 N1 Zn1 127.0(6) . . ? C5 N1 Zn1 114.1(4) . . ? C6 N2 N3 121.3(6) . . ? C6 N2 Zn1 121.3(5) . . ? N3 N2 Zn1 117.4(4) . . ? N2 N3 C7 111.7(5) . . ? N5 N4 C11 109.9(5) . . ? C12 N5 N4 121.4(6) . . ? C12 N5 Zn1 119.8(5) . 3_568 ? N4 N5 Zn1 118.4(4) . 3_568 ? C13 N6 C17 117.4(6) . . ? C13 N6 Zn1 115.5(4) . 3_568 ? C17 N6 Zn1 127.0(5) . 3_568 ? C25 N7 C24 118.3(6) . . ? C25 N7 C26 119.7(6) . . ? C24 N7 C26 121.4(6) . . ? N1 C1 C2 122.3(9) . . ? C3 C2 C1 114.0(9) . . ? C4 C3 C2 121.9(10) . . ? C3 C4 C5 121.6(10) . . ? N1 C5 C4 121.4(7) . . ? N1 C5 C6 115.1(6) . . ? C4 C5 C6 123.4(8) . . ? N2 C6 C5 115.9(6) . . ? O1 C7 C8 124.5(6) . . ? O1 C7 N3 119.2(5) . . ? C8 C7 N3 116.2(6) . . ? C24 C8 C7 126.7(6) . . ? C24 C8 C9 118.9(6) . . ? C7 C8 C9 114.0(6) . . ? C10 C9 C18 115.6(7) . . ? C10 C9 C8 106.2(5) . . ? C18 C9 C8 113.5(6) . . ? C25 C10 C9 122.6(6) . . ? C25 C10 C11 122.3(6) . . ? C9 C10 C11 114.2(6) . . ? O2 C11 N4 122.6(5) . . ? O2 C11 C10 120.6(6) . . ? N4 C11 C10 116.8(6) . . ? N5 C12 C13 114.0(7) . . ? N6 C13 C14 125.4(7) . . ? N6 C13 C12 114.7(6) . . ? C14 C13 C12 119.9(7) . . ? C13 C14 C15 118.1(8) . . ? C14 C15 C16 119.6(8) . . ? C17 C16 C15 117.2(8) . . ? N6 C17 C16 122.1(9) . . ? C23 C18 C19 118.5(12) . . ? C23 C18 C9 120.7(11) . . ? C19 C18 C9 120.7(11) . . ? C20 C19 C18 123.0(14) . . ? C19 C20 C21 117.2(17) . . ? C22 C21 C20 122.3(15) . . ? C21 C22 C23 117.1(16) . . ? C18 C23 C22 120.9(14) . . ? C8 C24 N7 125.3(6) . . ? N7 C25 C10 121.9(6) . . ? C27 C26 N7 114.9(9) . . ? O3 C27 C28 111.9(11) . . ? O3 C27 C26 127.7(14) . . ? C28 C27 C26 119.7(11) . . ? C27 C28 C29 105.1(10) . . ? C28 C29 C30 106.8(12) . . ? O3 C30 C29 107.2(12) . . ? F13' B1 F14 112.7(14) . . ? F13' B1 F12 124.5(14) . . ? F14 B1 F12 119.2(11) . . ? F13' B1 F14' 118.5(18) . . ? F14 B1 F14' 40.4(12) . . ? F12 B1 F14' 91.1(15) . . ? F13' B1 F12' 121.0(13) . . ? F14 B1 F12' 123.9(12) . . ? F12 B1 F12' 32.3(6) . . ? F14' B1 F12' 114.7(15) . . ? F13' B1 F11 46.8(9) . . ? F14 B1 F11 108.6(12) . . ? F12 B1 F11 124.4(12) . . ? F14' B1 F11 144.3(17) . . ? F12' B1 F11 97.3(11) . . ? F13' B1 F11' 110.1(16) . . ? F14 B1 F11' 46.1(12) . . ? F12 B1 F11' 119.3(16) . . ? F14' B1 F11' 84.1(16) . . ? F12' B1 F11' 98.4(16) . . ? F11 B1 F11' 75.6(14) . . ? F13' B1 F13 44.8(10) . . ? F14 B1 F13 108.8(11) . . ? F12 B1 F13 98.4(11) . . ? F14' B1 F13 86.4(14) . . ? F12' B1 F13 119.7(11) . . ? F11 B1 F13 91.3(10) . . ? F11' B1 F13 141.2(15) . . ? F23 B2 F22 122.2(13) . . ? F23 B2 F24 117.5(13) . . ? F22 B2 F24 107.4(17) . . ? F23 B2 F21 102.3(17) . . ? F22 B2 F21 108.4(15) . . ? F24 B2 F21 94.8(14) . . ? N101 C101 C102 164(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Zn1 O1 C7 -5.4(5) . . . . ? N5 Zn1 O1 C7 176.3(4) 4_658 . . . ? N6 Zn1 O1 C7 101.5(5) 4_658 . . . ? O2 Zn1 O1 C7 -110.5(5) 4_658 . . . ? N1 Zn1 O1 C7 -14.9(6) . . . . ? N2 Zn1 N1 C1 -178.2(6) . . . . ? N5 Zn1 N1 C1 0.6(6) 4_658 . . . ? O1 Zn1 N1 C1 -168.7(5) . . . . ? N6 Zn1 N1 C1 78.1(6) 4_658 . . . ? O2 Zn1 N1 C1 -72.2(5) 4_658 . . . ? N2 Zn1 N1 C5 -0.6(4) . . . . ? N5 Zn1 N1 C5 178.2(4) 4_658 . . . ? O1 Zn1 N1 C5 8.9(6) . . . . ? N6 Zn1 N1 C5 -104.3(4) 4_658 . . . ? O2 Zn1 N1 C5 105.3(4) 4_658 . . . ? N5 Zn1 N2 C6 -14(2) 4_658 . . . ? O1 Zn1 N2 C6 -175.5(5) . . . . ? N6 Zn1 N2 C6 98.3(5) 4_658 . . . ? O2 Zn1 N2 C6 -86.5(5) 4_658 . . . ? N1 Zn1 N2 C6 -0.8(5) . . . . ? N5 Zn1 N2 N3 166.8(17) 4_658 . . . ? O1 Zn1 N2 N3 4.8(4) . . . . ? N6 Zn1 N2 N3 -81.4(4) 4_658 . . . ? O2 Zn1 N2 N3 93.9(4) 4_658 . . . ? N1 Zn1 N2 N3 179.6(4) . . . . ? C6 N2 N3 C7 176.4(5) . . . . ? Zn1 N2 N3 C7 -3.9(6) . . . . ? C11 N4 N5 C12 178.0(6) . . . . ? C11 N4 N5 Zn1 5.6(6) . . . 3_568 ? C5 N1 C1 C2 0.5(9) . . . . ? Zn1 N1 C1 C2 178.0(5) . . . . ? N1 C1 C2 C3 0.5(12) . . . . ? C1 C2 C3 C4 -1.2(16) . . . . ? C2 C3 C4 C5 1.0(18) . . . . ? C1 N1 C5 C4 -0.8(10) . . . . ? Zn1 N1 C5 C4 -178.6(7) . . . . ? C1 N1 C5 C6 179.5(6) . . . . ? Zn1 N1 C5 C6 1.7(7) . . . . ? C3 C4 C5 N1 0.1(15) . . . . ? C3 C4 C5 C6 179.8(10) . . . . ? N3 N2 C6 C5 -178.4(5) . . . . ? Zn1 N2 C6 C5 1.9(8) . . . . ? N1 C5 C6 N2 -2.3(9) . . . . ? C4 C5 C6 N2 178.0(8) . . . . ? Zn1 O1 C7 C8 -176.5(5) . . . . ? Zn1 O1 C7 N3 5.2(8) . . . . ? N2 N3 C7 O1 -1.0(8) . . . . ? N2 N3 C7 C8 -179.5(5) . . . . ? O1 C7 C8 C24 -168.9(7) . . . . ? N3 C7 C8 C24 9.5(11) . . . . ? O1 C7 C8 C9 18.1(10) . . . . ? N3 C7 C8 C9 -163.5(5) . . . . ? C24 C8 C9 C10 27.5(9) . . . . ? C7 C8 C9 C10 -158.8(6) . . . . ? C24 C8 C9 C18 -100.6(9) . . . . ? C7 C8 C9 C18 73.1(9) . . . . ? C18 C9 C10 C25 99.1(9) . . . . ? C8 C9 C10 C25 -27.8(9) . . . . ? C18 C9 C10 C11 -70.3(9) . . . . ? C8 C9 C10 C11 162.8(5) . . . . ? Zn1 O2 C11 N4 -13.5(8) 3_568 . . . ? Zn1 O2 C11 C10 168.6(4) 3_568 . . . ? N5 N4 C11 O2 5.7(9) . . . . ? N5 N4 C11 C10 -176.3(5) . . . . ? C25 C10 C11 O2 -178.9(7) . . . . ? C9 C10 C11 O2 -9.5(9) . . . . ? C25 C10 C11 N4 3.1(10) . . . . ? C9 C10 C11 N4 172.5(6) . . . . ? N4 N5 C12 C13 -179.3(5) . . . . ? Zn1 N5 C12 C13 -7.1(8) 3_568 . . . ? C17 N6 C13 C14 4.0(10) . . . . ? Zn1 N6 C13 C14 -177.0(6) 3_568 . . . ? C17 N6 C13 C12 -177.3(6) . . . . ? Zn1 N6 C13 C12 1.6(7) 3_568 . . . ? N5 C12 C13 N6 3.4(8) . . . . ? N5 C12 C13 C14 -177.9(6) . . . . ? N6 C13 C14 C15 -6.7(11) . . . . ? C12 C13 C14 C15 174.7(7) . . . . ? C13 C14 C15 C16 5.8(12) . . . . ? C14 C15 C16 C17 -2.7(13) . . . . ? C13 N6 C17 C16 -0.5(10) . . . . ? Zn1 N6 C17 C16 -179.3(6) 3_568 . . . ? C15 C16 C17 N6 -0.1(12) . . . . ? C10 C9 C18 C23 -53.4(12) . . . . ? C8 C9 C18 C23 69.7(11) . . . . ? C10 C9 C18 C19 124.7(10) . . . . ? C8 C9 C18 C19 -112.2(10) . . . . ? C23 C18 C19 C20 3(2) . . . . ? C9 C18 C19 C20 -175.5(12) . . . . ? C18 C19 C20 C21 -10(2) . . . . ? C19 C20 C21 C22 11(3) . . . . ? C20 C21 C22 C23 -6(3) . . . . ? C19 C18 C23 C22 3.2(19) . . . . ? C9 C18 C23 C22 -178.7(11) . . . . ? C21 C22 C23 C18 -2(2) . . . . ? C7 C8 C24 N7 171.3(7) . . . . ? C9 C8 C24 N7 -15.9(12) . . . . ? C25 N7 C24 C8 -0.6(12) . . . . ? C26 N7 C24 C8 -171.8(9) . . . . ? C24 N7 C25 C10 1.5(11) . . . . ? C26 N7 C25 C10 172.9(9) . . . . ? C9 C10 C25 N7 15.5(11) . . . . ? C11 C10 C25 N7 -176.0(6) . . . . ? C25 N7 C26 C27 -92.3(11) . . . . ? C24 N7 C26 C27 78.8(11) . . . . ? C30 O3 C27 C28 11(2) . . . . ? C30 O3 C27 C26 -178.9(13) . . . . ? N7 C26 C27 O3 133.9(13) . . . . ? N7 C26 C27 C28 -56.4(13) . . . . ? O3 C27 C28 C29 -15.7(17) . . . . ? C26 C27 C28 C29 173.1(12) . . . . ? C27 C28 C29 C30 14(2) . . . . ? C27 O3 C30 C29 -1(2) . . . . ? C28 C29 C30 O3 -8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.444 _refine_diff_density_min -0.275 _refine_diff_density_rms 0.074 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 0.000 961 261 ' ' 2 0.000 0.000 0.500 245 67 ' ' 3 0.500 0.500 0.500 960 261 ' ' 4 0.500 0.500 0.000 244 67 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ?