# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_SANKAR7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92.62 H60.62 Cl1.85 N4 O4 Zn' _chemical_formula_weight 1424.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_H-M_alt 'I 41/a' _space_group_name_Hall '-I 4ad' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' _cell_length_a 28.0259(19) _cell_length_b 28.0259(19) _cell_length_c 10.1867(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 8001.0(13) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 4204 _cell_measurement_theta_min 2.5764 _cell_measurement_theta_max 27.0707 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.182 _exptl_crystal_F_000 2951 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.421 _shelx_estimated_absorpt_T_min 0.921 _shelx_estimated_absorpt_T_max 0.959 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5786 _exptl_absorpt_correction_T_max 0.7440 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_measurement_method '2q scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16393 _diffrn_reflns_av_unetI/netI 0.1137 _diffrn_reflns_av_R_equivalents 0.0666 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.055 _diffrn_reflns_theta_max 27.478 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.830 _diffrn_measured_fraction_theta_full 0.794 _diffrn_reflns_Laue_measured_fraction_max 0.830 _diffrn_reflns_Laue_measured_fraction_full 0.794 _diffrn_reflns_point_group_measured_fraction_max 0.830 _diffrn_reflns_point_group_measured_fraction_full 0.794 _reflns_number_total 3812 _reflns_number_gt 2220 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 v2009.11-0' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for windows 2.02' _computing_publication_material 'Mercury 3.1' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1794P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 3812 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1253 _refine_ls_R_factor_gt 0.0931 _refine_ls_wR_factor_ref 0.3126 _refine_ls_wR_factor_gt 0.2985 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.000 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.0000 0.2500 0.1250 0.0253(4) Uani 1 4 d S T P . . O1 O -0.20522(15) 0.01185(15) 0.3224(5) 0.0367(10) Uani 1 1 d . . . . . H1 H -0.2178 0.0185 0.3950 0.055 Uiso 1 1 calc R U . . . N1 N 0.00917(15) 0.17839(14) 0.1318(4) 0.0218(9) Uani 1 1 d . . . . . C1 C 0.05281(17) 0.15560(18) 0.1279(5) 0.0203(10) Uani 1 1 d . . . . . C2 C 0.04717(18) 0.10665(17) 0.1704(5) 0.0213(10) Uani 1 1 d . . . . . C3 C -0.00007(17) 0.10120(18) 0.1994(5) 0.0200(10) Uani 1 1 d . . . . . C4 C -0.02388(18) 0.14514(17) 0.1697(5) 0.0209(10) Uani 1 1 d . . . . . C5 C -0.07275(18) 0.15416(18) 0.1647(5) 0.0203(10) Uani 1 1 d . . . . . C6 C 0.08536(16) 0.07222(18) 0.2107(6) 0.0240(11) Uani 1 1 d . . . . . C7 C 0.1003(2) 0.03518(19) 0.1360(6) 0.0286(12) Uani 1 1 d . . . . . H2 H 0.0861 0.0304 0.0524 0.034 Uiso 1 1 calc R U . . . C8 C 0.1355(2) 0.0042(2) 0.1777(7) 0.0371(14) Uani 1 1 d . . . . . H3 H 0.1458 -0.0212 0.1225 0.045 Uiso 1 1 calc R U . . . C9 C 0.1560(2) 0.0106(2) 0.3033(7) 0.0358(14) Uani 1 1 d . . . . . H4 H 0.1799 -0.0106 0.3344 0.043 Uiso 1 1 calc R U . . . C10 C 0.1408(2) 0.0478(2) 0.3791(6) 0.0347(14) Uani 1 1 d . . . . . H5 H 0.1541 0.0527 0.4639 0.042 Uiso 1 1 calc R U . . . C11 C 0.1059(2) 0.0785(2) 0.3320(6) 0.0302(12) Uani 1 1 d . . . . . H6 H 0.0959 0.1045 0.3851 0.036 Uiso 1 1 calc R U . . . C12 C -0.01956(16) 0.05553(17) 0.2557(5) 0.0214(10) Uani 1 1 d . . . . . C13 C -0.0180(2) 0.0142(2) 0.1765(6) 0.0315(12) Uani 1 1 d . . . . . H7 H -0.0043 0.0156 0.0912 0.038 Uiso 1 1 calc R U . . . C14 C -0.0364(2) -0.0285(2) 0.2238(8) 0.0422(16) Uani 1 1 d . . . . . H8 H -0.0359 -0.0561 0.1694 0.051 Uiso 1 1 calc R U . . . C15 C -0.0550(2) -0.0315(2) 0.3456(7) 0.0415(16) Uani 1 1 d . . . . . H9 H -0.0681 -0.0608 0.3760 0.050 Uiso 1 1 calc R U . . . C16 C -0.0550(2) 0.0093(2) 0.4281(7) 0.0368(14) Uani 1 1 d . . . . . H10 H -0.0670 0.0075 0.5152 0.044 Uiso 1 1 calc R U . . . C17 C -0.0373(2) 0.0518(2) 0.3799(6) 0.0333(13) Uani 1 1 d . . . . . H11 H -0.0374 0.0793 0.4348 0.040 Uiso 1 1 calc R U . . . C18 C -0.10728(16) 0.11573(17) 0.2067(5) 0.0197(10) Uani 1 1 d . . . . . C19 C -0.11620(19) 0.07517(19) 0.1334(6) 0.0260(11) Uani 1 1 d . . . . . H12 H -0.0992 0.0704 0.0537 0.031 Uiso 1 1 calc R U . . . C20 C -0.1487(2) 0.0420(2) 0.1725(6) 0.0288(12) Uani 1 1 d . . . . . H13 H -0.1548 0.0152 0.1178 0.035 Uiso 1 1 calc R U . . . C21 C -0.17270(18) 0.04642(19) 0.2898(6) 0.0294(13) Uani 1 1 d . . . . . C22 C -0.1637(2) 0.0866(2) 0.3702(6) 0.0294(12) Uani 1 1 d . . . . . H14 H -0.1795 0.0901 0.4522 0.035 Uiso 1 1 calc R U . . . C23 C -0.13188(19) 0.1205(2) 0.3279(6) 0.0268(11) Uani 1 1 d . . . . . H15 H -0.1262 0.1478 0.3809 0.032 Uiso 1 1 calc R U . . . Cl1 Cl 0.0185(6) -0.1543(6) 0.1603(15) 0.069(5) Uiso 0.154(8) 1 d . . P . . Cl2 Cl 0.0791(6) -0.0864(6) 0.2897(17) 0.076(6) Uiso 0.154(8) 1 d . . P . . Cl3 Cl 0.0536(10) -0.1790(9) 0.413(2) 0.107(8) Uiso 0.154(8) 1 d . . P . . C24 C 0.040(2) -0.133(2) 0.289(5) 0.060(14) Uiso 0.154(8) 1 d . . P . . H16 H 0.0115 -0.1175 0.3289 0.073 Uiso 0.154(8) 1 calc R U P . . 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 0.0117(4) 0.0117(4) 0.0527(9) 0.000 0.000 0.000 O1 0.029(2) 0.024(2) 0.057(3) 0.0029(19) 0.0092(19) -0.0013(16) N1 0.015(2) 0.0126(19) 0.038(2) 0.0013(17) -0.0011(17) -0.0004(15) C1 0.014(2) 0.016(2) 0.031(3) -0.0010(19) -0.0036(19) -0.0021(17) C2 0.019(2) 0.014(2) 0.030(3) 0.0009(19) 0.001(2) 0.0009(18) C3 0.014(2) 0.020(2) 0.026(3) -0.0022(19) -0.0014(18) -0.0006(17) C4 0.023(2) 0.013(2) 0.026(2) 0.0002(19) 0.0014(19) -0.0034(18) C5 0.018(2) 0.017(2) 0.025(3) -0.0001(18) -0.0031(19) 0.0012(18) C6 0.009(2) 0.019(2) 0.044(3) 0.010(2) 0.000(2) -0.0013(18) C7 0.025(3) 0.017(2) 0.044(3) 0.004(2) -0.001(2) -0.001(2) C8 0.032(3) 0.023(3) 0.055(4) 0.004(3) 0.004(3) 0.008(2) C9 0.019(3) 0.028(3) 0.060(4) 0.009(3) -0.002(3) 0.003(2) C10 0.021(3) 0.039(3) 0.043(3) 0.013(3) -0.001(2) -0.004(2) C11 0.020(3) 0.022(3) 0.048(3) 0.001(2) 0.004(2) 0.001(2) C12 0.013(2) 0.015(2) 0.036(3) 0.003(2) -0.0037(19) 0.0009(17) C13 0.029(3) 0.022(3) 0.044(3) -0.001(2) 0.008(2) -0.002(2) C14 0.039(3) 0.017(3) 0.071(5) -0.002(3) -0.010(3) 0.002(2) C15 0.029(3) 0.031(3) 0.064(4) 0.024(3) 0.006(3) -0.006(2) C16 0.032(3) 0.039(3) 0.039(3) 0.012(3) 0.002(3) -0.005(3) C17 0.028(3) 0.025(3) 0.047(3) 0.002(2) -0.003(2) 0.003(2) C18 0.013(2) 0.017(2) 0.029(3) 0.0045(19) -0.0004(18) -0.0003(17) C19 0.019(2) 0.019(2) 0.040(3) 0.001(2) -0.003(2) 0.0041(19) C20 0.023(3) 0.021(3) 0.042(3) -0.006(2) -0.002(2) 0.000(2) C21 0.016(2) 0.018(2) 0.054(4) 0.009(2) 0.000(2) 0.0003(19) C22 0.019(2) 0.029(3) 0.040(3) 0.004(2) 0.001(2) 0.003(2) C23 0.018(2) 0.021(3) 0.042(3) 0.001(2) -0.001(2) 0.0013(19) _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 N1 2.024(4) 15 ? Zn1 N1 2.024(4) 16 ? Zn1 N1 2.025(4) . ? Zn1 N1 2.025(4) 2 ? O1 C21 1.371(7) . ? N1 C4 1.369(6) . ? N1 C1 1.380(6) . ? C1 C5 1.418(7) 16 ? C1 C2 1.447(7) . ? C2 C3 1.365(7) . ? C2 C6 1.499(7) . ? C3 C4 1.433(7) . ? C3 C12 1.506(7) . ? C4 C5 1.394(7) . ? C5 C1 1.418(7) 15 ? C5 C18 1.510(7) . ? C6 C7 1.353(8) . ? C6 C11 1.375(9) . ? C7 C8 1.381(8) . ? C8 C9 1.415(10) . ? C9 C10 1.366(9) . ? C10 C11 1.388(8) . ? C12 C17 1.363(8) . ? C12 C13 1.412(8) . ? C13 C14 1.391(9) . ? C14 C15 1.349(10) . ? C15 C16 1.421(10) . ? C16 C17 1.381(9) . ? C18 C19 1.383(8) . ? C18 C23 1.420(7) . ? C19 C20 1.361(8) . ? C20 C21 1.378(8) . ? C21 C22 1.415(9) . ? C22 C23 1.372(8) . ? Cl1 C24 1.57(6) . ? Cl2 C24 1.70(6) . ? Cl3 C24 1.85(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N1 176.1(3) 15 16 ? N1 Zn1 N1 90.062(9) 15 . ? N1 Zn1 N1 90.072(9) 16 . ? N1 Zn1 N1 90.069(9) 15 2 ? N1 Zn1 N1 90.065(9) 16 2 ? N1 Zn1 N1 176.1(3) . 2 ? C4 N1 C1 107.0(4) . . ? C4 N1 Zn1 126.8(3) . . ? C1 N1 Zn1 124.8(3) . . ? N1 C1 C5 124.3(5) . 16 ? N1 C1 C2 109.5(4) . . ? C5 C1 C2 126.2(4) 16 . ? C3 C2 C1 106.1(4) . . ? C3 C2 C6 124.2(4) . . ? C1 C2 C6 127.9(4) . . ? C2 C3 C4 108.0(4) . . ? C2 C3 C12 122.0(4) . . ? C4 C3 C12 130.0(4) . . ? N1 C4 C5 122.1(5) . . ? N1 C4 C3 109.2(4) . . ? C5 C4 C3 128.4(4) . . ? C4 C5 C1 125.9(5) . 15 ? C4 C5 C18 119.4(4) . . ? C1 C5 C18 114.8(4) 15 . ? C7 C6 C11 118.3(5) . . ? C7 C6 C2 124.1(5) . . ? C11 C6 C2 117.6(5) . . ? C6 C7 C8 122.1(6) . . ? C7 C8 C9 119.2(6) . . ? C10 C9 C8 118.8(5) . . ? C9 C10 C11 119.8(6) . . ? C6 C11 C10 121.8(6) . . ? C17 C12 C13 118.7(5) . . ? C17 C12 C3 123.4(5) . . ? C13 C12 C3 117.9(5) . . ? C14 C13 C12 119.8(6) . . ? C15 C14 C13 121.0(6) . . ? C14 C15 C16 119.6(6) . . ? C17 C16 C15 119.0(6) . . ? C12 C17 C16 121.8(6) . . ? C19 C18 C23 117.3(5) . . ? C19 C18 C5 123.3(5) . . ? C23 C18 C5 119.4(4) . . ? C20 C19 C18 121.7(5) . . ? C19 C20 C21 121.2(5) . . ? O1 C21 C20 118.1(5) . . ? O1 C21 C22 122.8(5) . . ? C20 C21 C22 119.1(5) . . ? C23 C22 C21 119.0(5) . . ? C22 C23 C18 121.6(5) . . ? Cl1 C24 Cl2 123(4) . . ? Cl1 C24 Cl3 112(4) . . ? Cl2 C24 Cl3 114(3) . . ? 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 C4 N1 C1 C5 176.0(5) . . . 16 ? Zn1 N1 C1 C5 -17.0(7) . . . 16 ? C4 N1 C1 C2 -2.5(6) . . . . ? Zn1 N1 C1 C2 164.4(4) . . . . ? N1 C1 C2 C3 -0.2(6) . . . . ? C5 C1 C2 C3 -178.7(5) 16 . . . ? N1 C1 C2 C6 -164.9(5) . . . . ? C5 C1 C2 C6 16.6(9) 16 . . . ? C1 C2 C3 C4 2.7(6) . . . . ? C6 C2 C3 C4 168.1(5) . . . . ? C1 C2 C3 C12 -176.0(5) . . . . ? C6 C2 C3 C12 -10.5(8) . . . . ? C1 N1 C4 C5 -170.1(5) . . . . ? Zn1 N1 C4 C5 23.3(7) . . . . ? C1 N1 C4 C3 4.1(6) . . . . ? Zn1 N1 C4 C3 -162.4(3) . . . . ? C2 C3 C4 N1 -4.3(6) . . . . ? C12 C3 C4 N1 174.1(5) . . . . ? C2 C3 C4 C5 169.5(5) . . . . ? C12 C3 C4 C5 -12.0(9) . . . . ? N1 C4 C5 C1 -0.2(8) . . . 15 ? C3 C4 C5 C1 -173.3(5) . . . 15 ? N1 C4 C5 C18 179.4(5) . . . . ? C3 C4 C5 C18 6.3(8) . . . . ? C3 C2 C6 C7 91.7(7) . . . . ? C1 C2 C6 C7 -106.1(7) . . . . ? C3 C2 C6 C11 -87.3(7) . . . . ? C1 C2 C6 C11 74.9(7) . . . . ? C11 C6 C7 C8 -0.6(8) . . . . ? C2 C6 C7 C8 -179.6(5) . . . . ? C6 C7 C8 C9 1.3(9) . . . . ? C7 C8 C9 C10 -0.9(9) . . . . ? C8 C9 C10 C11 -0.1(9) . . . . ? C7 C6 C11 C10 -0.5(8) . . . . ? C2 C6 C11 C10 178.6(5) . . . . ? C9 C10 C11 C6 0.9(9) . . . . ? C2 C3 C12 C17 112.5(6) . . . . ? C4 C3 C12 C17 -65.9(8) . . . . ? C2 C3 C12 C13 -65.5(7) . . . . ? C4 C3 C12 C13 116.1(6) . . . . ? C17 C12 C13 C14 3.1(9) . . . . ? C3 C12 C13 C14 -178.8(5) . . . . ? C12 C13 C14 C15 -1.4(10) . . . . ? C13 C14 C15 C16 -1.2(10) . . . . ? C14 C15 C16 C17 2.1(10) . . . . ? C13 C12 C17 C16 -2.2(9) . . . . ? C3 C12 C17 C16 179.8(5) . . . . ? C15 C16 C17 C12 -0.4(10) . . . . ? C4 C5 C18 C19 -72.3(7) . . . . ? C1 C5 C18 C19 107.3(6) 15 . . . ? C4 C5 C18 C23 107.0(6) . . . . ? C1 C5 C18 C23 -73.3(6) 15 . . . ? C23 C18 C19 C20 2.7(8) . . . . ? C5 C18 C19 C20 -178.0(5) . . . . ? C18 C19 C20 C21 -2.6(9) . . . . ? C19 C20 C21 O1 179.4(5) . . . . ? C19 C20 C21 C22 0.7(8) . . . . ? O1 C21 C22 C23 -177.5(5) . . . . ? C20 C21 C22 C23 1.1(8) . . . . ? C21 C22 C23 C18 -1.0(8) . . . . ? C19 C18 C23 C22 -0.8(8) . . . . ? C5 C18 C23 C22 179.8(5) . . . . ? _refine_diff_density_max 0.678 _refine_diff_density_min -0.409 _refine_diff_density_rms 0.100 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 0.250 0.625 578 200 ' ' 2 0.000 0.750 0.375 578 201 ' ' 3 0.500 0.250 0.875 578 201 ' ' 4 0.500 0.750 0.125 578 200 ' ' _database_code_depnum_ccdc_archive 'CCDC 941987' ####################################################################### # # 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_ISHI32 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C112 H100 N4 O9 Zn' _chemical_formula_weight 1711.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 25.353(5) _cell_length_b 11.688(3) _cell_length_c 32.746(7) _cell_angle_alpha 90 _cell_angle_beta 112.406(3) _cell_angle_gamma 90 _cell_volume 8970(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 359 _cell_measurement_theta_min 3.0271 _cell_measurement_theta_max 21.5013 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.267 _exptl_crystal_F_000 3608 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 0.338 _shelx_estimated_absorpt_T_min 0.942 _shelx_estimated_absorpt_T_max 0.977 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6441 _exptl_absorpt_correction_T_max 0.7448 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_measurement_method '2q scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 31563 _diffrn_reflns_av_unetI/netI 0.0743 _diffrn_reflns_av_R_equivalents 0.0555 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.286 _diffrn_reflns_theta_max 22.399 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.705 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_Laue_measured_fraction_full 0.705 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_point_group_measured_fraction_full 0.705 _reflns_number_total 11428 _reflns_number_gt 7574 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 v2009.11-0' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'ORTEP-3 for windows 2.02' _computing_publication_material 'Mercury 3.1' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+5.7050P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 11428 _refine_ls_number_parameters 1139 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1094 _refine_ls_R_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.2164 _refine_ls_wR_factor_gt 0.1976 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.004 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.15519(2) 0.19120(6) 0.88291(2) 0.0348(2) Uani 1 1 d . . . . . O1 O -0.20038(15) 0.4849(4) 0.78380(13) 0.0496(11) Uani 1 1 d . . . . . H1 H -0.2139 0.4830 0.8036 0.074 Uiso 1 1 calc R U . . . O2 O 0.24754(16) 0.5107(4) 1.15349(13) 0.0539(12) Uani 1 1 d . . . . . H2 H 0.2759 0.5528 1.1575 0.081 Uiso 1 1 calc R U . . . O3 O 0.4381(3) -0.3237(6) 0.95923(17) 0.098(2) Uani 1 1 d . . . . . H3 H 0.4408 -0.3550 0.9830 0.146 Uiso 1 1 calc R U . . . O4 O 0.1061(2) 0.0009(5) 0.60148(14) 0.0783(16) Uani 1 1 d . . . . . H4 H 0.0782 0.0367 0.5834 0.117 Uiso 1 1 calc R U . . . O5 O 0.2059(2) 0.3561(5) 0.87255(17) 0.0845(17) Uani 1 1 d . . . . . O6 O 0.10283(17) 0.0304(4) 0.88506(13) 0.0475(11) Uani 1 1 d . . . . . O7 O 0.4497(4) 0.2626(9) 1.0144(3) 0.162(4) Uani 1 1 d . . . . . O8 O -0.0055(3) -0.6220(6) 0.6986(2) 0.116(2) Uani 1 1 d . . . . . O9 O -0.1710(2) -0.1666(4) 0.66777(15) 0.0655(13) Uani 1 1 d . . . . . N1 N 0.09369(16) 0.2163(4) 0.82052(14) 0.0281(11) Uani 1 1 d . . . . . N2 N 0.11089(16) 0.2879(4) 0.91096(13) 0.0271(10) Uani 1 1 d . . . . . N3 N 0.21764(16) 0.1653(4) 0.94481(13) 0.0290(11) Uani 1 1 d . . . . . N4 N 0.20242(16) 0.1041(4) 0.85445(13) 0.0271(10) Uani 1 1 d . . . . . C1 C 0.0917(2) 0.1514(4) 0.78569(16) 0.0258(12) Uani 1 1 d . . . . . C2 C 0.0335(2) 0.1154(5) 0.76063(17) 0.0293(13) Uani 1 1 d . . . . . C3 C 0.0004(2) 0.1630(4) 0.78101(16) 0.0260(12) Uani 1 1 d . . . . . C4 C 0.03881(19) 0.2307(4) 0.81740(16) 0.0252(12) Uani 1 1 d . . . . . C5 C 0.0238(2) 0.3071(4) 0.84474(17) 0.0289(13) Uani 1 1 d . . . . . C6 C 0.06281(19) 0.3467(4) 0.88584(16) 0.0252(12) Uani 1 1 d . . . . . C7 C 0.0573(2) 0.4476(5) 0.91016(17) 0.0297(13) Uani 1 1 d . . . . . C8 C 0.1014(2) 0.4423(4) 0.95110(17) 0.0297(13) Uani 1 1 d . . . . . C9 C 0.13375(19) 0.3393(4) 0.95148(16) 0.0248(12) Uani 1 1 d . . . . . C10 C 0.1796(2) 0.2915(4) 0.98721(16) 0.0262(12) Uani 1 1 d . . . . . C11 C 0.21295(19) 0.1969(5) 0.98310(16) 0.0259(12) Uani 1 1 d . . . . . C12 C 0.2460(2) 0.1194(4) 1.01823(16) 0.0274(13) Uani 1 1 d . . . . . C13 C 0.27118(19) 0.0414(4) 0.99952(16) 0.0251(12) Uani 1 1 d . . . . . C14 C 0.25581(19) 0.0765(5) 0.95362(16) 0.0272(13) Uani 1 1 d . . . . . C15 C 0.27883(19) 0.0389(4) 0.92287(16) 0.0247(12) Uani 1 1 d . . . . . C16 C 0.2579(2) 0.0741(4) 0.87789(16) 0.0277(13) Uani 1 1 d . . . . . C17 C 0.2898(2) 0.0807(4) 0.84938(16) 0.0259(12) Uani 1 1 d . . . . . C18 C 0.2524(2) 0.1142(4) 0.80853(17) 0.0280(13) Uani 1 1 d . . . . . C19 C 0.1963(2) 0.1208(4) 0.81114(17) 0.0281(13) Uani 1 1 d . . . . . C20 C 0.1418(2) 0.1267(4) 0.77671(16) 0.0250(12) Uani 1 1 d . . . . . C21 C 0.0145(2) 0.0301(5) 0.72459(18) 0.0340(14) Uani 1 1 d . . . . . C22 C 0.0422(2) -0.0725(5) 0.7282(2) 0.0483(17) Uani 1 1 d . . . . . H5 H 0.0724 -0.0912 0.7552 0.058 Uiso 1 1 calc R U . . . C23 C 0.0270(3) -0.1507(6) 0.6930(3) 0.067(2) Uani 1 1 d . . . . . H6 H 0.0478 -0.2197 0.6956 0.080 Uiso 1 1 calc R U . . . C24 C -0.0183(3) -0.1256(8) 0.6548(3) 0.080(3) Uani 1 1 d . . . . . H7 H -0.0298 -0.1789 0.6311 0.096 Uiso 1 1 calc R U . . . C25 C -0.0470(3) -0.0253(8) 0.6504(3) 0.075(2) Uani 1 1 d . . . . . H8 H -0.0786 -0.0095 0.6238 0.090 Uiso 1 1 calc R U . . . C26 C -0.0305(3) 0.0548(6) 0.6846(2) 0.0558(19) Uani 1 1 d . . . . . H9 H -0.0497 0.1262 0.6807 0.067 Uiso 1 1 calc R U . . . C27 C -0.05836(19) 0.1303(4) 0.77626(18) 0.0287(13) Uani 1 1 d . . . . . C28 C -0.0645(2) 0.0670(5) 0.81025(18) 0.0339(14) Uani 1 1 d . . . . . H10 H -0.0316 0.0451 0.8350 0.041 Uiso 1 1 calc R U . . . C29 C -0.1173(2) 0.0361(5) 0.8085(2) 0.0411(15) Uani 1 1 d . . . . . H11 H -0.1205 -0.0080 0.8318 0.049 Uiso 1 1 calc R U . . . C30 C -0.1652(2) 0.0674(5) 0.7739(2) 0.0460(17) Uani 1 1 d . . . . . H12 H -0.2017 0.0468 0.7734 0.055 Uiso 1 1 calc R U . . . C31 C -0.1603(2) 0.1295(5) 0.7396(2) 0.0474(17) Uani 1 1 d . . . . . H13 H -0.1935 0.1504 0.7149 0.057 Uiso 1 1 calc R U . . . C32 C -0.1077(2) 0.1608(5) 0.7413(2) 0.0429(16) Uani 1 1 d . . . . . H14 H -0.1048 0.2047 0.7178 0.052 Uiso 1 1 calc R U . . . C33 C -0.0361(2) 0.3516(4) 0.82840(17) 0.0276(13) Uani 1 1 d . . . . . C34 C -0.0678(2) 0.3425(5) 0.85432(18) 0.0335(14) Uani 1 1 d . . . . . H15 H -0.0519 0.3063 0.8824 0.040 Uiso 1 1 calc R U . . . C35 C -0.1228(2) 0.3861(5) 0.83971(18) 0.0385(15) Uani 1 1 d . . . . . H16 H -0.1442 0.3788 0.8579 0.046 Uiso 1 1 calc R U . . . C36 C -0.1468(2) 0.4390(5) 0.79976(18) 0.0335(14) Uani 1 1 d . . . . . C37 C -0.1162(2) 0.4440(5) 0.77312(19) 0.0384(15) Uani 1 1 d . . . . . H17 H -0.1328 0.4770 0.7445 0.046 Uiso 1 1 calc R U . . . C38 C -0.0614(2) 0.4013(5) 0.78758(19) 0.0375(14) Uani 1 1 d . . . . . H18 H -0.0407 0.4064 0.7688 0.045 Uiso 1 1 calc R U . . . C39 C 0.0217(2) 0.5499(5) 0.88945(19) 0.0352(14) Uani 1 1 d . . . . . C40 C -0.0144(3) 0.6027(5) 0.9060(2) 0.0506(17) Uani 1 1 d . . . . . H19 H -0.0189 0.5726 0.9315 0.061 Uiso 1 1 calc R U . . . C41 C -0.0443(3) 0.7005(6) 0.8855(3) 0.068(2) Uani 1 1 d . . . . . H20 H -0.0687 0.7372 0.8974 0.082 Uiso 1 1 calc R U . . . C42 C -0.0390(3) 0.7442(5) 0.8488(3) 0.058(2) Uani 1 1 d . . . . . H21 H -0.0596 0.8108 0.8351 0.069 Uiso 1 1 calc R U . . . C43 C -0.0045(3) 0.6928(6) 0.8319(2) 0.057(2) Uani 1 1 d . . . . . H22 H -0.0010 0.7230 0.8061 0.068 Uiso 1 1 calc R U . . . C44 C 0.0260(2) 0.5967(5) 0.8517(2) 0.0431(16) Uani 1 1 d . . . . . H23 H 0.0504 0.5616 0.8394 0.052 Uiso 1 1 calc R U . . . C45 C 0.1117(2) 0.5322(5) 0.98563(17) 0.0320(13) Uani 1 1 d . . . . . C46 C 0.1576(2) 0.6073(5) 0.99702(18) 0.0374(14) Uani 1 1 d . . . . . H24 H 0.1840 0.6008 0.9829 0.045 Uiso 1 1 calc R U . . . C47 C 0.1654(3) 0.6904(5) 1.02813(19) 0.0426(15) Uani 1 1 d . . . . . H25 H 0.1972 0.7404 1.0355 0.051 Uiso 1 1 calc R U . . . C48 C 0.1278(3) 0.7028(6) 1.0489(2) 0.0536(18) Uani 1 1 d . . . . . H26 H 0.1334 0.7602 1.0707 0.064 Uiso 1 1 calc R U . . . C49 C 0.0815(3) 0.6290(8) 1.0372(3) 0.078(2) Uani 1 1 d . . . . . H27 H 0.0542 0.6380 1.0504 0.093 Uiso 1 1 calc R U . . . C50 C 0.0744(3) 0.5444(7) 1.0072(2) 0.065(2) Uani 1 1 d . . . . . H28 H 0.0434 0.4927 1.0009 0.079 Uiso 1 1 calc R U . . . C51 C 0.1978(2) 0.3440(5) 1.03208(17) 0.0313(13) Uani 1 1 d . . . . . C52 C 0.1650(2) 0.3427(6) 1.05693(19) 0.0489(17) Uani 1 1 d . . . . . H29 H 0.1293 0.3040 1.0459 0.059 Uiso 1 1 calc R U . . . C53 C 0.1821(2) 0.3958(6) 1.09760(19) 0.0521(18) Uani 1 1 d . . . . . H30 H 0.1587 0.3919 1.1144 0.063 Uiso 1 1 calc R U . . . C54 C 0.2328(2) 0.4544(5) 1.11370(17) 0.0388(15) Uani 1 1 d . . . . . C55 C 0.2668(2) 0.4581(5) 1.08908(18) 0.0360(14) Uani 1 1 d . . . . . H31 H 0.3019 0.4988 1.0996 0.043 Uiso 1 1 calc R U . . . C56 C 0.2491(2) 0.4021(5) 1.04944(18) 0.0338(14) Uani 1 1 d . . . . . H32 H 0.2730 0.4032 1.0331 0.041 Uiso 1 1 calc R U . . . C57 C 0.2443(2) 0.1083(4) 1.06272(17) 0.0286(13) Uani 1 1 d . . . . . C58 C 0.1999(3) 0.0474(6) 1.0673(2) 0.0536(18) Uani 1 1 d . . . . . H33 H 0.1714 0.0145 1.0419 0.064 Uiso 1 1 calc R U . . . C59 C 0.1964(4) 0.0335(7) 1.1083(2) 0.073(2) Uani 1 1 d . . . . . H34 H 0.1658 -0.0092 1.1107 0.088 Uiso 1 1 calc R U . . . C60 C 0.2370(4) 0.0814(6) 1.1456(2) 0.066(2) Uani 1 1 d . . . . . H35 H 0.2343 0.0737 1.1736 0.079 Uiso 1 1 calc R U . . . C61 C 0.2810(3) 0.1396(5) 1.14142(19) 0.0453(16) Uani 1 1 d . . . . . H36 H 0.3096 0.1717 1.1669 0.054 Uiso 1 1 calc R U . . . C62 C 0.2849(2) 0.1533(5) 1.10054(17) 0.0362(14) Uani 1 1 d . . . . . H37 H 0.3161 0.1944 1.0986 0.043 Uiso 1 1 calc R U . . . C63 C 0.3008(2) -0.0641(5) 1.02159(17) 0.0285(13) Uani 1 1 d . . . . . C64 C 0.2817(2) -0.1715(5) 1.00162(18) 0.0363(14) Uani 1 1 d . . . . . H38 H 0.2513 -0.1750 0.9735 0.044 Uiso 1 1 calc R U . . . C65 C 0.3064(2) -0.2702(5) 1.02231(19) 0.0419(15) Uani 1 1 d . . . . . H39 H 0.2930 -0.3415 1.0083 0.050 Uiso 1 1 calc R U . . . C66 C 0.3501(3) -0.2685(5) 1.0628(2) 0.0472(16) Uani 1 1 d . . . . . H40 H 0.3671 -0.3377 1.0770 0.057 Uiso 1 1 calc R U . . . C67 C 0.3689(2) -0.1645(6) 1.08271(19) 0.0475(17) Uani 1 1 d . . . . . H41 H 0.3992 -0.1623 1.1109 0.057 Uiso 1 1 calc R U . . . C68 C 0.3447(2) -0.0634(5) 1.06246(17) 0.0348(14) Uani 1 1 d . . . . . H42 H 0.3585 0.0074 1.0768 0.042 Uiso 1 1 calc R U . . . C69 C 0.3245(2) -0.0496(5) 0.93484(17) 0.0380(15) Uani 1 1 d . . . . . C70 C 0.3100(3) -0.1545(6) 0.9111(2) 0.0496(17) Uani 1 1 d . . . . . H43 H 0.2731 -0.1620 0.8886 0.060 Uiso 1 1 calc R U . . . C71 C 0.3469(3) -0.2450(7) 0.9194(2) 0.0609(19) Uani 1 1 d . . . . . H44 H 0.3357 -0.3153 0.9039 0.073 Uiso 1 1 calc R U . . . C72 C 0.3994(3) -0.2302(7) 0.9502(2) 0.0587(19) Uani 1 1 d . . . . . C73 C 0.4180(3) -0.1324(7) 0.9754(2) 0.061(2) Uani 1 1 d . . . . . H45 H 0.4555 -0.1270 0.9973 0.073 Uiso 1 1 calc R U . . . C74 C 0.3777(2) -0.0383(7) 0.96710(19) 0.059(2) Uani 1 1 d . . . . . H46 H 0.3882 0.0302 0.9839 0.071 Uiso 1 1 calc R U . . . C75 C 0.3535(2) 0.0789(5) 0.86599(16) 0.0318(13) Uani 1 1 d . . . . . C76 C 0.3841(2) -0.0171(6) 0.86246(19) 0.0430(15) Uani 1 1 d . . . . . H47 H 0.3642 -0.0836 0.8479 0.052 Uiso 1 1 calc R U . . . C77 C 0.4431(3) -0.0168(7) 0.8798(2) 0.061(2) Uani 1 1 d . . . . . H48 H 0.4634 -0.0838 0.8781 0.073 Uiso 1 1 calc R U . . . C78 C 0.4720(3) 0.0796(9) 0.8992(2) 0.069(2) Uani 1 1 d . . . . . H49 H 0.5125 0.0797 0.9105 0.083 Uiso 1 1 calc R U . . . C79 C 0.4436(3) 0.1762(7) 0.9027(2) 0.059(2) Uani 1 1 d . . . . . H50 H 0.4641 0.2430 0.9164 0.071 Uiso 1 1 calc R U . . . C80 C 0.3837(2) 0.1754(6) 0.88583(18) 0.0418(15) Uani 1 1 d . . . . . H51 H 0.3637 0.2423 0.8881 0.050 Uiso 1 1 calc R U . . . C81 C 0.2675(2) 0.1520(5) 0.77153(17) 0.0328(14) Uani 1 1 d . . . . . C82 C 0.3093(3) 0.0983(7) 0.7611(2) 0.063(2) Uani 1 1 d . . . . . H52 H 0.3273 0.0311 0.7765 0.075 Uiso 1 1 calc R U . . . C83 C 0.3253(3) 0.1441(9) 0.7272(3) 0.086(3) Uani 1 1 d . . . . . H53 H 0.3557 0.1100 0.7213 0.104 Uiso 1 1 calc R U . . . C84 C 0.2977(3) 0.2358(7) 0.7032(2) 0.065(2) Uani 1 1 d . . . . . H54 H 0.3080 0.2640 0.6800 0.078 Uiso 1 1 calc R U . . . C85 C 0.2562(3) 0.2864(6) 0.7121(2) 0.0472(16) Uani 1 1 d . . . . . H55 H 0.2363 0.3492 0.6945 0.057 Uiso 1 1 calc R U . . . C86 C 0.2412(2) 0.2487(5) 0.74692(18) 0.0361(14) Uani 1 1 d . . . . . H56 H 0.2132 0.2890 0.7538 0.043 Uiso 1 1 calc R U . . . C87 C 0.1348(2) 0.1002(5) 0.73124(17) 0.0322(13) Uani 1 1 d . . . . . C88 C 0.1612(2) 0.0037(5) 0.72133(19) 0.0415(15) Uani 1 1 d . . . . . H57 H 0.1865 -0.0408 0.7449 0.050 Uiso 1 1 calc R U . . . C89 C 0.1515(3) -0.0281(6) 0.6783(2) 0.0554(18) Uani 1 1 d . . . . . H58 H 0.1695 -0.0941 0.6727 0.067 Uiso 1 1 calc R U . . . C90 C 0.1154(3) 0.0367(6) 0.6439(2) 0.0514(17) Uani 1 1 d . . . . . C91 C 0.0904(2) 0.1319(6) 0.65201(19) 0.0476(17) Uani 1 1 d . . . . . H59 H 0.0663 0.1770 0.6280 0.057 Uiso 1 1 calc R U . . . C92 C 0.0997(2) 0.1646(5) 0.69555(18) 0.0374(14) Uani 1 1 d . . . . . H60 H 0.0818 0.2315 0.7006 0.045 Uiso 1 1 calc R U . . . C93 C 0.1834(5) 0.4484(9) 0.8515(4) 0.109(3) Uani 1 1 d . . . . . H61 H 0.1421 0.4386 0.8343 0.130 Uiso 1 1 calc R U . . . H62 H 0.2023 0.4726 0.8315 0.130 Uiso 1 1 calc R U . . . C94 C 0.1933(4) 0.5256(10) 0.8856(3) 0.097(3) Uani 1 1 d . . . . . H63 H 0.1619 0.5208 0.8965 0.117 Uiso 1 1 calc R U . . . H64 H 0.1937 0.6042 0.8744 0.117 Uiso 1 1 calc R U . . . C95 C 0.2473(4) 0.5031(10) 0.9219(3) 0.115(4) Uani 1 1 d . . . . . H65 H 0.2427 0.4851 0.9499 0.138 Uiso 1 1 calc R U . . . H66 H 0.2754 0.5656 0.9265 0.138 Uiso 1 1 calc R U . . . C96 C 0.2624(4) 0.3855(9) 0.8976(4) 0.118(4) Uani 1 1 d . . . . . H67 H 0.2841 0.4047 0.8790 0.142 Uiso 1 1 calc R U . . . H68 H 0.2827 0.3256 0.9192 0.142 Uiso 1 1 calc R U . . . C97 C 0.1050(3) -0.0733(6) 0.8623(3) 0.066(2) Uani 1 1 d . . . . . H69 H 0.1288 -0.0628 0.8446 0.079 Uiso 1 1 calc R U . . . H70 H 0.0662 -0.0967 0.8423 0.079 Uiso 1 1 calc R U . . . C98 C 0.1299(3) -0.1581(8) 0.8963(4) 0.103(4) Uani 1 1 d . . . . . H71 H 0.1719 -0.1590 0.9061 0.124 Uiso 1 1 calc R U . . . H72 H 0.1149 -0.2353 0.8856 0.124 Uiso 1 1 calc R U . . . C99 C 0.1125(5) -0.1217(10) 0.9323(4) 0.119(4) Uani 1 1 d . U . . . H73 H 0.1453 -0.1269 0.9609 0.143 Uiso 1 1 calc R U . . . H74 H 0.0818 -0.1722 0.9335 0.143 Uiso 1 1 calc R U . . . C100 C 0.0911(4) 0.0023(7) 0.9238(3) 0.079(2) Uani 1 1 d . . . . . H75 H 0.0499 0.0074 0.9177 0.095 Uiso 1 1 calc R U . . . H76 H 0.1125 0.0526 0.9490 0.095 Uiso 1 1 calc R U . . . C101 C 0.4131(5) 0.3557(13) 0.9916(4) 0.167(6) Uani 1 1 d . . . . . H77 H 0.3790 0.3261 0.9672 0.200 Uiso 1 1 calc R U . . . H78 H 0.4337 0.4081 0.9790 0.200 Uiso 1 1 calc R U . . . C102 C 0.3962(7) 0.4166(12) 1.0243(5) 0.173(6) Uani 1 1 d . . . . . H79 H 0.3580 0.4519 1.0106 0.207 Uiso 1 1 calc R U . . . H80 H 0.4245 0.4755 1.0406 0.207 Uiso 1 1 calc R U . . . C103 C 0.3963(9) 0.3148(13) 1.0535(8) 0.280(14) Uani 1 1 d D . . . . H81 H 0.4065 0.3417 1.0842 0.336 Uiso 1 1 calc R U . . . H82 H 0.3573 0.2823 1.0433 0.336 Uiso 1 1 calc R U . . . C104 C 0.4336(6) 0.2307(11) 1.0529(4) 0.148(5) Uani 1 1 d D . . . . H83 H 0.4152 0.1546 1.0484 0.177 Uiso 1 1 calc R U . . . H84 H 0.4676 0.2299 1.0809 0.177 Uiso 1 1 calc R U . . . C105 C 0.0470(3) -0.5652(6) 0.7328(3) 0.063(2) Uani 1 1 d . . . . . H85 H 0.0585 -0.6038 0.7618 0.075 Uiso 1 1 calc R U . . . H86 H 0.0796 -0.5658 0.7231 0.075 Uiso 1 1 calc R U . . . C106 C 0.0285(4) -0.4555(9) 0.7347(4) 0.115(4) Uani 1 1 d . . . . . H87 H 0.0549 -0.4015 0.7288 0.138 Uiso 1 1 calc R U . . . H88 H 0.0307 -0.4408 0.7651 0.138 Uiso 1 1 calc R U . . . C107 C -0.0264(4) -0.4329(8) 0.7055(4) 0.108(3) Uani 1 1 d . . . . . H89 H -0.0264 -0.3662 0.6869 0.130 Uiso 1 1 calc R U . . . H90 H -0.0510 -0.4149 0.7219 0.130 Uiso 1 1 calc R U . . . C108 C -0.0493(3) -0.5395(8) 0.6762(3) 0.082(3) Uani 1 1 d . . . . . H91 H -0.0869 -0.5635 0.6760 0.098 Uiso 1 1 calc R U . . . H92 H -0.0524 -0.5262 0.6456 0.098 Uiso 1 1 calc R U . . . C109 C -0.1317(3) -0.1735(7) 0.7130(3) 0.071(2) Uani 1 1 d . . . . . H93 H -0.1213 -0.0961 0.7259 0.085 Uiso 1 1 calc R U . . . H94 H -0.0965 -0.2145 0.7154 0.085 Uiso 1 1 calc R U . . . C110 C -0.1637(4) -0.2390(7) 0.7362(3) 0.089(3) Uani 1 1 d . . . . . H95 H -0.1387 -0.2972 0.7562 0.107 Uiso 1 1 calc R U . . . H96 H -0.1774 -0.1864 0.7537 0.107 Uiso 1 1 calc R U . . . C111 C -0.2121(3) -0.2940(7) 0.7011(3) 0.076(2) Uani 1 1 d . . . . . H97 H -0.2486 -0.2597 0.6992 0.092 Uiso 1 1 calc R U . . . H98 H -0.2129 -0.3771 0.7067 0.092 Uiso 1 1 calc R U . . . C112 C -0.2019(4) -0.2726(7) 0.6599(3) 0.079(2) Uani 1 1 d . . . . . H99 H -0.1793 -0.3352 0.6543 0.094 Uiso 1 1 calc R U . . . H100 H -0.2385 -0.2659 0.6342 0.094 Uiso 1 1 calc R U . . . 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 0.0238(4) 0.0545(5) 0.0223(4) -0.0013(3) 0.0044(3) 0.0118(3) O1 0.028(2) 0.078(3) 0.038(2) 0.006(2) 0.0077(18) 0.020(2) O2 0.038(2) 0.086(4) 0.032(2) -0.021(2) 0.0069(19) 0.008(2) O3 0.121(5) 0.111(5) 0.058(4) 0.014(3) 0.031(3) 0.074(4) O4 0.132(5) 0.077(4) 0.028(3) -0.014(3) 0.032(3) -0.025(3) O5 0.077(4) 0.101(5) 0.057(3) 0.012(3) 0.006(3) -0.015(3) O6 0.058(3) 0.049(3) 0.044(3) -0.001(2) 0.030(2) -0.006(2) O7 0.159(7) 0.219(10) 0.110(6) 0.007(6) 0.053(6) 0.090(7) O8 0.113(5) 0.109(5) 0.134(6) 0.029(5) 0.058(5) 0.004(4) O9 0.069(3) 0.074(3) 0.053(3) 0.005(3) 0.024(3) -0.018(3) N1 0.018(2) 0.030(3) 0.031(3) 0.001(2) 0.0034(19) 0.0007(18) N2 0.022(2) 0.034(3) 0.025(3) 0.005(2) 0.0085(19) -0.0013(19) N3 0.024(2) 0.040(3) 0.022(2) 0.004(2) 0.0079(19) 0.010(2) N4 0.019(2) 0.041(3) 0.018(2) 0.005(2) 0.0049(18) 0.0005(19) C1 0.022(3) 0.036(3) 0.018(3) 0.003(3) 0.005(2) 0.006(2) C2 0.024(3) 0.035(3) 0.025(3) 0.002(3) 0.005(2) 0.002(2) C3 0.022(3) 0.028(3) 0.022(3) 0.000(2) 0.002(2) 0.000(2) C4 0.017(3) 0.034(3) 0.025(3) 0.003(3) 0.007(2) 0.004(2) C5 0.019(3) 0.032(3) 0.034(3) 0.003(3) 0.007(2) -0.001(2) C6 0.020(3) 0.030(3) 0.022(3) 0.000(2) 0.003(2) 0.004(2) C7 0.021(3) 0.035(3) 0.031(3) 0.005(3) 0.008(2) 0.000(2) C8 0.027(3) 0.033(3) 0.031(3) -0.007(3) 0.013(3) -0.007(2) C9 0.020(3) 0.029(3) 0.028(3) -0.001(2) 0.011(2) 0.002(2) C10 0.024(3) 0.039(3) 0.020(3) -0.003(2) 0.013(2) 0.000(2) C11 0.019(3) 0.040(3) 0.017(3) -0.002(3) 0.005(2) 0.000(2) C12 0.021(3) 0.034(3) 0.024(3) 0.001(3) 0.005(2) -0.002(2) C13 0.020(3) 0.035(3) 0.021(3) 0.002(2) 0.008(2) 0.000(2) C14 0.016(3) 0.038(3) 0.025(3) 0.005(3) 0.005(2) 0.002(2) C15 0.016(3) 0.034(3) 0.024(3) 0.000(2) 0.008(2) 0.003(2) C16 0.021(3) 0.037(3) 0.025(3) -0.002(3) 0.009(2) 0.004(2) C17 0.025(3) 0.033(3) 0.020(3) -0.001(2) 0.010(2) 0.001(2) C18 0.025(3) 0.033(3) 0.026(3) -0.005(3) 0.010(2) -0.001(2) C19 0.027(3) 0.028(3) 0.027(3) -0.001(2) 0.007(2) 0.004(2) C20 0.023(3) 0.030(3) 0.019(3) 0.002(2) 0.004(2) -0.001(2) C21 0.026(3) 0.037(4) 0.037(3) -0.007(3) 0.009(3) -0.004(3) C22 0.036(3) 0.046(4) 0.060(4) -0.003(3) 0.015(3) -0.008(3) C23 0.055(5) 0.047(4) 0.103(6) -0.032(4) 0.036(5) -0.012(3) C24 0.041(4) 0.093(6) 0.098(7) -0.063(5) 0.017(4) -0.018(4) C25 0.043(4) 0.102(7) 0.064(5) -0.043(5) 0.002(4) -0.005(4) C26 0.044(4) 0.065(5) 0.044(4) -0.027(4) -0.001(3) -0.004(3) C27 0.015(3) 0.027(3) 0.036(3) -0.005(3) 0.001(2) 0.003(2) C28 0.028(3) 0.039(3) 0.035(3) 0.003(3) 0.012(3) 0.004(3) C29 0.038(4) 0.043(4) 0.052(4) -0.008(3) 0.028(3) -0.007(3) C30 0.024(3) 0.044(4) 0.073(5) -0.006(4) 0.022(3) -0.007(3) C31 0.023(3) 0.044(4) 0.061(4) 0.001(3) 0.000(3) -0.004(3) C32 0.029(3) 0.044(4) 0.048(4) 0.003(3) 0.006(3) -0.006(3) C33 0.021(3) 0.028(3) 0.035(3) -0.007(3) 0.012(3) -0.001(2) C34 0.027(3) 0.044(4) 0.022(3) 0.001(3) 0.001(2) 0.008(3) C35 0.028(3) 0.057(4) 0.031(3) 0.002(3) 0.012(3) 0.005(3) C36 0.020(3) 0.043(4) 0.029(3) -0.009(3) 0.000(3) 0.008(2) C37 0.032(3) 0.045(4) 0.032(3) 0.011(3) 0.006(3) 0.011(3) C38 0.025(3) 0.048(4) 0.039(4) 0.014(3) 0.011(3) 0.003(3) C39 0.028(3) 0.030(3) 0.041(4) -0.003(3) 0.006(3) 0.002(3) C40 0.055(4) 0.036(4) 0.064(5) 0.002(3) 0.027(3) 0.015(3) C41 0.066(5) 0.043(4) 0.097(6) 0.004(4) 0.033(4) 0.017(4) C42 0.046(4) 0.027(4) 0.080(6) 0.003(4) 0.003(4) 0.006(3) C43 0.044(4) 0.042(4) 0.063(5) 0.015(4) -0.002(3) -0.007(3) C44 0.037(3) 0.039(4) 0.046(4) 0.010(3) 0.008(3) 0.002(3) C45 0.026(3) 0.041(3) 0.026(3) 0.003(3) 0.008(2) 0.009(3) C46 0.044(3) 0.038(4) 0.034(3) -0.003(3) 0.018(3) 0.003(3) C47 0.054(4) 0.035(3) 0.036(4) -0.006(3) 0.014(3) 0.000(3) C48 0.069(5) 0.053(4) 0.035(4) -0.010(3) 0.016(3) 0.015(4) C49 0.064(5) 0.109(7) 0.072(5) -0.049(5) 0.039(4) -0.007(5) C50 0.048(4) 0.092(6) 0.066(5) -0.040(4) 0.032(4) -0.016(4) C51 0.021(3) 0.040(3) 0.031(3) 0.005(3) 0.008(2) 0.005(2) C52 0.024(3) 0.092(5) 0.029(3) -0.006(3) 0.007(3) -0.003(3) C53 0.023(3) 0.106(6) 0.028(4) -0.010(4) 0.010(3) 0.008(3) C54 0.032(3) 0.061(4) 0.018(3) -0.003(3) 0.003(3) 0.018(3) C55 0.039(3) 0.034(3) 0.031(3) 0.000(3) 0.009(3) 0.006(3) C56 0.034(3) 0.040(3) 0.030(3) -0.001(3) 0.015(3) 0.005(3) C57 0.032(3) 0.033(3) 0.025(3) 0.004(3) 0.016(3) 0.004(2) C58 0.064(4) 0.068(5) 0.039(4) -0.013(3) 0.030(3) -0.015(4) C59 0.104(6) 0.080(6) 0.060(5) -0.006(4) 0.059(5) -0.029(5) C60 0.108(6) 0.072(5) 0.035(4) 0.007(4) 0.046(4) -0.003(5) C61 0.057(4) 0.049(4) 0.023(3) 0.002(3) 0.008(3) 0.016(3) C62 0.038(3) 0.041(4) 0.025(3) 0.005(3) 0.007(3) 0.005(3) C63 0.020(3) 0.039(3) 0.026(3) 0.006(3) 0.007(2) 0.006(2) C64 0.029(3) 0.045(4) 0.027(3) 0.001(3) 0.002(2) -0.002(3) C65 0.040(3) 0.038(4) 0.039(4) 0.000(3) 0.007(3) -0.002(3) C66 0.054(4) 0.037(4) 0.044(4) 0.005(3) 0.012(3) 0.007(3) C67 0.041(3) 0.064(5) 0.028(3) 0.011(3) 0.001(3) 0.013(3) C68 0.031(3) 0.043(4) 0.028(3) -0.002(3) 0.009(3) 0.003(3) C69 0.036(3) 0.062(4) 0.022(3) 0.010(3) 0.017(3) 0.014(3) C70 0.066(4) 0.055(4) 0.040(4) 0.014(3) 0.035(3) 0.028(4) C71 0.074(5) 0.066(5) 0.044(4) 0.011(4) 0.024(4) 0.017(4) C72 0.053(4) 0.089(6) 0.037(4) -0.006(4) 0.021(4) 0.020(4) C73 0.051(4) 0.097(6) 0.026(4) 0.007(4) 0.004(3) 0.024(4) C74 0.032(4) 0.114(6) 0.029(4) 0.010(4) 0.010(3) 0.012(4) C75 0.030(3) 0.049(4) 0.020(3) 0.001(3) 0.013(2) -0.001(3) C76 0.035(3) 0.063(4) 0.036(3) 0.000(3) 0.020(3) 0.008(3) C77 0.030(4) 0.090(6) 0.066(5) -0.002(4) 0.023(3) 0.014(4) C78 0.025(4) 0.132(8) 0.058(5) 0.003(5) 0.024(3) 0.008(5) C79 0.037(4) 0.098(6) 0.042(4) -0.011(4) 0.016(3) -0.025(4) C80 0.033(3) 0.061(4) 0.033(3) -0.002(3) 0.015(3) -0.002(3) C81 0.031(3) 0.046(4) 0.021(3) 0.005(3) 0.010(2) 0.003(3) C82 0.066(4) 0.100(6) 0.037(4) 0.021(4) 0.036(3) 0.034(4) C83 0.075(5) 0.141(8) 0.062(5) 0.029(6) 0.047(4) 0.045(5) C84 0.073(5) 0.100(6) 0.036(4) 0.021(4) 0.038(4) 0.014(5) C85 0.049(4) 0.056(4) 0.035(4) 0.005(3) 0.014(3) -0.009(3) C86 0.038(3) 0.043(4) 0.028(3) -0.001(3) 0.013(3) -0.007(3) C87 0.026(3) 0.050(4) 0.018(3) 0.000(3) 0.006(2) -0.004(3) C88 0.049(4) 0.043(4) 0.031(4) -0.005(3) 0.014(3) -0.001(3) C89 0.087(5) 0.046(4) 0.043(4) -0.011(3) 0.035(4) -0.007(4) C90 0.075(5) 0.054(4) 0.027(4) -0.011(3) 0.022(3) -0.019(4) C91 0.039(3) 0.069(5) 0.026(4) 0.006(3) 0.003(3) -0.013(3) C92 0.029(3) 0.050(4) 0.031(3) -0.001(3) 0.010(3) -0.005(3) C93 0.111(8) 0.087(7) 0.111(9) 0.027(7) 0.023(7) -0.012(6) C94 0.100(7) 0.131(9) 0.073(6) -0.003(6) 0.046(6) 0.046(6) C95 0.114(8) 0.163(10) 0.079(7) -0.069(7) 0.049(6) -0.059(7) C96 0.056(6) 0.110(8) 0.184(11) -0.007(8) 0.040(6) 0.017(5) C97 0.070(5) 0.050(5) 0.086(6) -0.010(4) 0.040(4) -0.010(4) C98 0.053(5) 0.075(6) 0.129(9) -0.010(6) -0.025(5) 0.004(4) C99 0.112(6) 0.126(7) 0.114(7) 0.074(6) 0.035(5) 0.004(6) C100 0.085(6) 0.092(6) 0.065(5) 0.004(5) 0.033(4) -0.036(5) C101 0.150(10) 0.234(15) 0.081(8) 0.038(9) 0.005(7) 0.126(11) C102 0.250(17) 0.124(11) 0.196(15) 0.054(10) 0.143(14) 0.074(11) C103 0.39(3) 0.138(13) 0.51(4) 0.143(18) 0.38(3) 0.122(16) C104 0.188(13) 0.141(11) 0.133(11) 0.014(9) 0.083(10) 0.019(10) C105 0.043(4) 0.059(5) 0.097(6) 0.021(4) 0.039(4) -0.001(4) C106 0.072(6) 0.110(9) 0.146(10) -0.038(7) 0.022(6) 0.006(6) C107 0.112(8) 0.078(7) 0.130(9) 0.039(7) 0.042(7) 0.006(6) C108 0.058(5) 0.114(8) 0.076(6) 0.046(6) 0.028(4) 0.018(5) C109 0.060(5) 0.064(5) 0.070(5) -0.003(4) 0.004(4) 0.009(4) C110 0.146(8) 0.053(5) 0.050(5) 0.004(4) 0.017(5) -0.012(5) C111 0.076(5) 0.080(6) 0.072(6) 0.019(5) 0.027(4) -0.006(4) C112 0.086(6) 0.089(6) 0.064(5) -0.016(5) 0.033(4) -0.031(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 N2 2.042(4) . ? Zn1 N4 2.047(4) . ? Zn1 N3 2.064(4) . ? Zn1 N1 2.065(4) . ? Zn1 O6 2.317(4) . ? Zn1 O5 2.411(6) . ? O1 C36 1.366(6) . ? O2 C54 1.378(6) . ? O3 C72 1.422(8) . ? O4 C90 1.380(7) . ? O5 C93 1.290(10) . ? O5 C96 1.395(10) . ? O6 C97 1.435(8) . ? O6 C100 1.445(8) . ? O7 C101 1.439(12) . ? O7 C104 1.513(14) . ? O8 C108 1.442(9) . ? O8 C105 1.527(10) . ? O9 C112 1.436(9) . ? O9 C109 1.439(8) . ? N1 C1 1.355(6) . ? N1 C4 1.366(6) . ? N2 C6 1.367(6) . ? N2 C9 1.368(6) . ? N3 C11 1.355(6) . ? N3 C14 1.373(6) . ? N4 C16 1.367(6) . ? N4 C19 1.381(6) . ? C1 C20 1.437(7) . ? C1 C2 1.450(7) . ? C2 C3 1.374(7) . ? C2 C21 1.479(7) . ? C3 C4 1.452(7) . ? C3 C27 1.488(7) . ? C4 C5 1.415(7) . ? C5 C6 1.411(7) . ? C5 C33 1.498(7) . ? C6 C7 1.459(7) . ? C7 C8 1.381(7) . ? C7 C39 1.496(7) . ? C8 C9 1.455(7) . ? C8 C45 1.492(8) . ? C9 C10 1.413(7) . ? C10 C11 1.428(7) . ? C10 C51 1.494(7) . ? C11 C12 1.453(7) . ? C12 C13 1.383(7) . ? C12 C57 1.480(7) . ? C13 C14 1.460(7) . ? C13 C63 1.481(7) . ? C14 C15 1.412(7) . ? C15 C16 1.423(7) . ? C15 C69 1.490(7) . ? C16 C17 1.452(7) . ? C17 C18 1.369(7) . ? C17 C75 1.494(7) . ? C18 C19 1.459(7) . ? C18 C81 1.470(7) . ? C19 C20 1.414(7) . ? C20 C87 1.464(7) . ? C21 C22 1.371(8) . ? C21 C26 1.400(8) . ? C22 C23 1.406(9) . ? C23 C24 1.369(11) . ? C24 C25 1.358(11) . ? C25 C26 1.396(9) . ? C27 C32 1.382(7) . ? C27 C28 1.394(8) . ? C28 C29 1.365(7) . ? C29 C30 1.357(8) . ? C30 C31 1.383(9) . ? C31 C32 1.364(8) . ? C33 C38 1.372(7) . ? C33 C34 1.377(8) . ? C34 C35 1.388(7) . ? C35 C36 1.363(8) . ? C36 C37 1.372(8) . ? C37 C38 1.378(7) . ? C39 C40 1.375(8) . ? C39 C44 1.395(8) . ? C40 C41 1.395(9) . ? C41 C42 1.360(11) . ? C42 C43 1.342(10) . ? C43 C44 1.378(8) . ? C45 C50 1.388(8) . ? C45 C46 1.391(8) . ? C46 C47 1.366(8) . ? C47 C48 1.373(9) . ? C48 C49 1.389(10) . ? C49 C50 1.356(10) . ? C51 C52 1.368(8) . ? C51 C56 1.382(7) . ? C52 C53 1.381(8) . ? C53 C54 1.373(8) . ? C54 C55 1.387(8) . ? C55 C56 1.367(7) . ? C57 C62 1.377(7) . ? C57 C58 1.386(8) . ? C58 C59 1.390(9) . ? C59 C60 1.381(10) . ? C60 C61 1.356(9) . ? C61 C62 1.388(8) . ? C63 C68 1.377(7) . ? C63 C64 1.412(8) . ? C64 C65 1.363(8) . ? C65 C66 1.367(8) . ? C66 C67 1.376(9) . ? C67 C68 1.380(8) . ? C69 C74 1.366(8) . ? C69 C70 1.422(9) . ? C70 C71 1.369(9) . ? C71 C72 1.340(9) . ? C72 C73 1.384(10) . ? C73 C74 1.455(10) . ? C75 C80 1.379(8) . ? C75 C76 1.394(8) . ? C76 C77 1.382(8) . ? C77 C78 1.362(11) . ? C78 C79 1.367(11) . ? C79 C80 1.404(8) . ? C81 C82 1.382(8) . ? C81 C86 1.400(8) . ? C82 C83 1.426(10) . ? C83 C84 1.355(10) . ? C84 C85 1.333(9) . ? C85 C86 1.403(8) . ? C87 C92 1.391(7) . ? C87 C88 1.410(8) . ? C88 C89 1.384(8) . ? C89 C90 1.378(9) . ? C90 C91 1.357(9) . ? C91 C92 1.407(8) . ? C93 C94 1.382(12) . ? C94 C95 1.454(12) . ? C95 C96 1.704(14) . ? C97 C98 1.443(11) . ? C98 C99 1.469(14) . ? C99 C100 1.535(13) . ? C101 C102 1.479(16) . ? C102 C103 1.527(18) . ? C103 C104 1.370(5) . ? C105 C106 1.375(11) . ? C106 C107 1.381(12) . ? C107 C108 1.544(13) . ? C109 C110 1.511(11) . ? C110 C111 1.470(10) . ? C111 C112 1.488(11) . ? 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 N4 176.13(17) . . ? N2 Zn1 N3 89.26(16) . . ? N4 Zn1 N3 90.65(16) . . ? N2 Zn1 N1 91.67(16) . . ? N4 Zn1 N1 88.40(16) . . ? N3 Zn1 N1 179.02(17) . . ? N2 Zn1 O6 90.91(16) . . ? N4 Zn1 O6 92.95(16) . . ? N3 Zn1 O6 94.90(16) . . ? N1 Zn1 O6 85.41(15) . . ? N2 Zn1 O5 92.0(2) . . ? N4 Zn1 O5 84.1(2) . . ? N3 Zn1 O5 90.26(18) . . ? N1 Zn1 O5 89.39(17) . . ? O6 Zn1 O5 174.11(16) . . ? C93 O5 C96 104.6(8) . . ? C93 O5 Zn1 126.3(6) . . ? C96 O5 Zn1 126.7(6) . . ? C97 O6 C100 109.0(5) . . ? C97 O6 Zn1 122.2(4) . . ? C100 O6 Zn1 121.5(4) . . ? C101 O7 C104 107.1(9) . . ? C108 O8 C105 111.7(7) . . ? C112 O9 C109 104.6(5) . . ? C1 N1 C4 107.3(4) . . ? C1 N1 Zn1 121.7(3) . . ? C4 N1 Zn1 117.1(3) . . ? C6 N2 C9 108.3(4) . . ? C6 N2 Zn1 121.6(3) . . ? C9 N2 Zn1 125.2(3) . . ? C11 N3 C14 108.4(4) . . ? C11 N3 Zn1 124.3(3) . . ? C14 N3 Zn1 122.2(3) . . ? C16 N4 C19 107.6(4) . . ? C16 N4 Zn1 121.8(3) . . ? C19 N4 Zn1 122.7(3) . . ? N1 C1 C20 122.2(4) . . ? N1 C1 C2 110.0(4) . . ? C20 C1 C2 127.8(5) . . ? C3 C2 C1 106.6(4) . . ? C3 C2 C21 125.9(4) . . ? C1 C2 C21 126.8(5) . . ? C2 C3 C4 106.0(4) . . ? C2 C3 C27 128.2(5) . . ? C4 C3 C27 123.9(5) . . ? N1 C4 C5 122.9(4) . . ? N1 C4 C3 109.8(4) . . ? C5 C4 C3 127.2(4) . . ? C6 C5 C4 123.4(4) . . ? C6 C5 C33 118.3(5) . . ? C4 C5 C33 118.3(4) . . ? N2 C6 C5 123.3(5) . . ? N2 C6 C7 109.1(4) . . ? C5 C6 C7 127.4(4) . . ? C8 C7 C6 106.4(4) . . ? C8 C7 C39 127.0(5) . . ? C6 C7 C39 124.4(5) . . ? C7 C8 C9 106.9(4) . . ? C7 C8 C45 123.2(5) . . ? C9 C8 C45 129.8(4) . . ? N2 C9 C10 122.7(4) . . ? N2 C9 C8 109.0(4) . . ? C10 C9 C8 128.2(5) . . ? C9 C10 C11 123.9(4) . . ? C9 C10 C51 120.0(4) . . ? C11 C10 C51 116.0(4) . . ? N3 C11 C10 124.2(4) . . ? N3 C11 C12 109.6(4) . . ? C10 C11 C12 126.2(5) . . ? C13 C12 C11 106.5(4) . . ? C13 C12 C57 124.7(5) . . ? C11 C12 C57 127.6(5) . . ? C12 C13 C14 106.5(4) . . ? C12 C13 C63 124.5(4) . . ? C14 C13 C63 128.5(5) . . ? N3 C14 C15 122.4(5) . . ? N3 C14 C13 108.6(4) . . ? C15 C14 C13 128.7(4) . . ? C14 C15 C16 123.8(4) . . ? C14 C15 C69 121.3(5) . . ? C16 C15 C69 114.7(4) . . ? N4 C16 C15 123.6(4) . . ? N4 C16 C17 109.4(4) . . ? C15 C16 C17 127.0(4) . . ? C18 C17 C16 107.1(4) . . ? C18 C17 C75 127.6(5) . . ? C16 C17 C75 123.7(4) . . ? C17 C18 C19 106.6(4) . . ? C17 C18 C81 126.1(5) . . ? C19 C18 C81 126.7(5) . . ? N4 C19 C20 121.3(5) . . ? N4 C19 C18 108.8(4) . . ? C20 C19 C18 129.4(5) . . ? C19 C20 C1 121.2(5) . . ? C19 C20 C87 120.2(5) . . ? C1 C20 C87 118.5(4) . . ? C22 C21 C26 117.9(5) . . ? C22 C21 C2 121.4(5) . . ? C26 C21 C2 120.6(5) . . ? C21 C22 C23 121.8(6) . . ? C24 C23 C22 118.8(7) . . ? C25 C24 C23 120.8(7) . . ? C24 C25 C26 120.6(7) . . ? C25 C26 C21 120.0(6) . . ? C32 C27 C28 117.2(5) . . ? C32 C27 C3 125.0(5) . . ? C28 C27 C3 117.7(4) . . ? C29 C28 C27 120.8(5) . . ? C30 C29 C28 121.0(6) . . ? C29 C30 C31 119.4(5) . . ? C32 C31 C30 119.8(5) . . ? C31 C32 C27 121.7(6) . . ? C38 C33 C34 117.8(5) . . ? C38 C33 C5 122.0(5) . . ? C34 C33 C5 120.2(5) . . ? C33 C34 C35 120.3(5) . . ? C36 C35 C34 121.3(5) . . ? C35 C36 O1 124.0(5) . . ? C35 C36 C37 118.4(5) . . ? O1 C36 C37 117.5(5) . . ? C36 C37 C38 120.4(5) . . ? C33 C38 C37 121.6(5) . . ? C40 C39 C44 117.6(5) . . ? C40 C39 C7 123.9(6) . . ? C44 C39 C7 118.5(5) . . ? C39 C40 C41 120.0(7) . . ? C42 C41 C40 120.9(7) . . ? C43 C42 C41 119.8(6) . . ? C42 C43 C44 120.6(7) . . ? C43 C44 C39 121.1(6) . . ? C50 C45 C46 117.5(6) . . ? C50 C45 C8 120.1(5) . . ? C46 C45 C8 122.4(5) . . ? C47 C46 C45 121.1(6) . . ? C46 C47 C48 121.0(6) . . ? C47 C48 C49 118.1(6) . . ? C50 C49 C48 121.2(7) . . ? C49 C50 C45 121.0(7) . . ? C52 C51 C56 116.8(5) . . ? C52 C51 C10 123.4(5) . . ? C56 C51 C10 119.7(5) . . ? C51 C52 C53 122.0(6) . . ? C54 C53 C52 119.9(6) . . ? C53 C54 O2 118.5(5) . . ? C53 C54 C55 119.4(5) . . ? O2 C54 C55 122.0(5) . . ? C56 C55 C54 119.0(5) . . ? C55 C56 C51 122.9(5) . . ? C62 C57 C58 117.2(5) . . ? C62 C57 C12 124.0(5) . . ? C58 C57 C12 118.8(5) . . ? C57 C58 C59 121.2(6) . . ? C60 C59 C58 120.4(7) . . ? C61 C60 C59 118.6(6) . . ? C60 C61 C62 121.2(6) . . ? C57 C62 C61 121.3(6) . . ? C68 C63 C64 117.6(5) . . ? C68 C63 C13 122.7(5) . . ? C64 C63 C13 119.5(4) . . ? C65 C64 C63 120.7(5) . . ? C64 C65 C66 121.3(6) . . ? C65 C66 C67 118.6(6) . . ? C66 C67 C68 121.3(5) . . ? C63 C68 C67 120.6(5) . . ? C74 C69 C70 118.7(6) . . ? C74 C69 C15 125.1(6) . . ? C70 C69 C15 116.2(5) . . ? C71 C70 C69 122.8(6) . . ? C72 C71 C70 117.3(7) . . ? C71 C72 C73 124.7(7) . . ? C71 C72 O3 117.8(7) . . ? C73 C72 O3 117.3(6) . . ? C72 C73 C74 117.3(6) . . ? C69 C74 C73 119.1(7) . . ? C80 C75 C76 118.1(5) . . ? C80 C75 C17 119.3(5) . . ? C76 C75 C17 122.7(5) . . ? C77 C76 C75 120.9(6) . . ? C78 C77 C76 119.9(7) . . ? C77 C78 C79 121.1(6) . . ? C78 C79 C80 119.1(7) . . ? C75 C80 C79 120.9(6) . . ? C82 C81 C86 117.7(5) . . ? C82 C81 C18 122.1(5) . . ? C86 C81 C18 120.1(5) . . ? C81 C82 C83 119.7(7) . . ? C84 C83 C82 120.8(7) . . ? C85 C84 C83 120.1(6) . . ? C84 C85 C86 121.2(6) . . ? C81 C86 C85 120.4(6) . . ? C92 C87 C88 116.6(5) . . ? C92 C87 C20 122.0(5) . . ? C88 C87 C20 121.3(5) . . ? C89 C88 C87 122.2(6) . . ? C90 C89 C88 119.4(6) . . ? C91 C90 C89 120.2(6) . . ? C91 C90 O4 122.2(6) . . ? C89 C90 O4 117.6(6) . . ? C90 C91 C92 120.8(6) . . ? C87 C92 C91 120.7(6) . . ? O5 C93 C94 102.0(9) . . ? C93 C94 C95 111.5(8) . . ? C94 C95 C96 94.2(7) . . ? O5 C96 C95 96.3(6) . . ? O6 C97 C98 105.7(7) . . ? C97 C98 C99 104.1(8) . . ? C98 C99 C100 108.6(8) . . ? O6 C100 C99 101.4(7) . . ? O7 C101 C102 107.3(10) . . ? C101 C102 C103 98.4(12) . . ? C104 C103 C102 112.7(12) . . ? C103 C104 O7 104.0(11) . . ? C106 C105 O8 102.8(6) . . ? C105 C106 C107 114.7(9) . . ? C106 C107 C108 108.5(8) . . ? O8 C108 C107 100.9(7) . . ? O9 C109 C110 104.6(6) . . ? C111 C110 C109 106.1(6) . . ? C110 C111 C112 104.7(7) . . ? O9 C112 C111 104.7(6) . . ? 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 C4 N1 C1 C20 175.1(5) . . . . ? Zn1 N1 C1 C20 -46.2(6) . . . . ? C4 N1 C1 C2 -4.2(6) . . . . ? Zn1 N1 C1 C2 134.5(4) . . . . ? N1 C1 C2 C3 1.3(6) . . . . ? C20 C1 C2 C3 -177.9(5) . . . . ? N1 C1 C2 C21 -170.0(5) . . . . ? C20 C1 C2 C21 10.7(9) . . . . ? C1 C2 C3 C4 1.9(6) . . . . ? C21 C2 C3 C4 173.3(5) . . . . ? C1 C2 C3 C27 -162.7(5) . . . . ? C21 C2 C3 C27 8.7(9) . . . . ? C1 N1 C4 C5 -171.0(5) . . . . ? Zn1 N1 C4 C5 48.1(6) . . . . ? C1 N1 C4 C3 5.4(5) . . . . ? Zn1 N1 C4 C3 -135.5(4) . . . . ? C2 C3 C4 N1 -4.6(6) . . . . ? C27 C3 C4 N1 160.8(5) . . . . ? C2 C3 C4 C5 171.6(5) . . . . ? C27 C3 C4 C5 -23.0(8) . . . . ? N1 C4 C5 C6 -21.3(8) . . . . ? C3 C4 C5 C6 163.0(5) . . . . ? N1 C4 C5 C33 156.3(5) . . . . ? C3 C4 C5 C33 -19.4(8) . . . . ? C9 N2 C6 C5 -169.8(5) . . . . ? Zn1 N2 C6 C5 33.6(7) . . . . ? C9 N2 C6 C7 5.4(6) . . . . ? Zn1 N2 C6 C7 -151.2(3) . . . . ? C4 C5 C6 N2 -25.1(8) . . . . ? C33 C5 C6 N2 157.3(5) . . . . ? C4 C5 C6 C7 160.5(5) . . . . ? C33 C5 C6 C7 -17.0(8) . . . . ? N2 C6 C7 C8 -3.7(6) . . . . ? C5 C6 C7 C8 171.3(5) . . . . ? N2 C6 C7 C39 160.6(5) . . . . ? C5 C6 C7 C39 -24.4(8) . . . . ? C6 C7 C8 C9 0.5(6) . . . . ? C39 C7 C8 C9 -163.2(5) . . . . ? C6 C7 C8 C45 178.2(5) . . . . ? C39 C7 C8 C45 14.5(9) . . . . ? C6 N2 C9 C10 171.8(5) . . . . ? Zn1 N2 C9 C10 -32.6(7) . . . . ? C6 N2 C9 C8 -5.1(5) . . . . ? Zn1 N2 C9 C8 150.5(3) . . . . ? C7 C8 C9 N2 2.8(6) . . . . ? C45 C8 C9 N2 -174.7(5) . . . . ? C7 C8 C9 C10 -173.9(5) . . . . ? C45 C8 C9 C10 8.6(9) . . . . ? N2 C9 C10 C11 11.1(8) . . . . ? C8 C9 C10 C11 -172.6(5) . . . . ? N2 C9 C10 C51 -172.3(5) . . . . ? C8 C9 C10 C51 3.9(8) . . . . ? C14 N3 C11 C10 176.0(5) . . . . ? Zn1 N3 C11 C10 -29.1(7) . . . . ? C14 N3 C11 C12 -4.8(6) . . . . ? Zn1 N3 C11 C12 150.2(3) . . . . ? C9 C10 C11 N3 22.0(8) . . . . ? C51 C10 C11 N3 -154.7(5) . . . . ? C9 C10 C11 C12 -157.1(5) . . . . ? C51 C10 C11 C12 26.2(7) . . . . ? N3 C11 C12 C13 0.7(6) . . . . ? C10 C11 C12 C13 179.9(5) . . . . ? N3 C11 C12 C57 -167.3(5) . . . . ? C10 C11 C12 C57 11.9(8) . . . . ? C11 C12 C13 C14 3.3(5) . . . . ? C57 C12 C13 C14 171.8(5) . . . . ? C11 C12 C13 C63 -169.4(4) . . . . ? C57 C12 C13 C63 -0.9(8) . . . . ? C11 N3 C14 C15 -167.1(5) . . . . ? Zn1 N3 C14 C15 37.3(6) . . . . ? C11 N3 C14 C13 6.8(5) . . . . ? Zn1 N3 C14 C13 -148.8(3) . . . . ? C12 C13 C14 N3 -6.3(5) . . . . ? C63 C13 C14 N3 166.0(5) . . . . ? C12 C13 C14 C15 167.1(5) . . . . ? C63 C13 C14 C15 -20.6(8) . . . . ? N3 C14 C15 C16 -11.5(8) . . . . ? C13 C14 C15 C16 175.9(5) . . . . ? N3 C14 C15 C69 173.7(5) . . . . ? C13 C14 C15 C69 1.1(8) . . . . ? C19 N4 C16 C15 -173.5(5) . . . . ? Zn1 N4 C16 C15 36.7(7) . . . . ? C19 N4 C16 C17 4.7(6) . . . . ? Zn1 N4 C16 C17 -145.1(4) . . . . ? C14 C15 C16 N4 -29.4(8) . . . . ? C69 C15 C16 N4 145.7(5) . . . . ? C14 C15 C16 C17 152.7(5) . . . . ? C69 C15 C16 C17 -32.2(8) . . . . ? N4 C16 C17 C18 -0.5(6) . . . . ? C15 C16 C17 C18 177.6(5) . . . . ? N4 C16 C17 C75 166.1(5) . . . . ? C15 C16 C17 C75 -15.8(8) . . . . ? C16 C17 C18 C19 -3.7(6) . . . . ? C75 C17 C18 C19 -169.6(5) . . . . ? C16 C17 C18 C81 168.3(5) . . . . ? C75 C17 C18 C81 2.3(9) . . . . ? C16 N4 C19 C20 165.2(5) . . . . ? Zn1 N4 C19 C20 -45.3(6) . . . . ? C16 N4 C19 C18 -7.0(6) . . . . ? Zn1 N4 C19 C18 142.4(3) . . . . ? C17 C18 C19 N4 6.7(6) . . . . ? C81 C18 C19 N4 -165.2(5) . . . . ? C17 C18 C19 C20 -164.7(5) . . . . ? C81 C18 C19 C20 23.4(9) . . . . ? N4 C19 C20 C1 19.8(8) . . . . ? C18 C19 C20 C1 -169.8(5) . . . . ? N4 C19 C20 C87 -156.3(5) . . . . ? C18 C19 C20 C87 14.2(8) . . . . ? N1 C1 C20 C19 29.3(8) . . . . ? C2 C1 C20 C19 -151.5(5) . . . . ? N1 C1 C20 C87 -154.6(5) . . . . ? C2 C1 C20 C87 24.6(8) . . . . ? C3 C2 C21 C22 -124.8(6) . . . . ? C1 C2 C21 C22 45.0(8) . . . . ? C3 C2 C21 C26 59.1(8) . . . . ? C1 C2 C21 C26 -131.2(6) . . . . ? C26 C21 C22 C23 0.9(9) . . . . ? C2 C21 C22 C23 -175.4(6) . . . . ? C21 C22 C23 C24 -3.0(10) . . . . ? C22 C23 C24 C25 2.2(12) . . . . ? C23 C24 C25 C26 0.6(13) . . . . ? C24 C25 C26 C21 -2.8(12) . . . . ? C22 C21 C26 C25 2.0(10) . . . . ? C2 C21 C26 C25 178.3(6) . . . . ? C2 C3 C27 C32 -78.7(8) . . . . ? C4 C3 C27 C32 119.2(6) . . . . ? C2 C3 C27 C28 103.3(7) . . . . ? C4 C3 C27 C28 -58.7(7) . . . . ? C32 C27 C28 C29 0.5(8) . . . . ? C3 C27 C28 C29 178.7(5) . . . . ? C27 C28 C29 C30 -0.9(9) . . . . ? C28 C29 C30 C31 1.4(9) . . . . ? C29 C30 C31 C32 -1.5(9) . . . . ? C30 C31 C32 C27 1.2(9) . . . . ? C28 C27 C32 C31 -0.7(9) . . . . ? C3 C27 C32 C31 -178.6(5) . . . . ? C6 C5 C33 C38 125.8(6) . . . . ? C4 C5 C33 C38 -51.8(7) . . . . ? C6 C5 C33 C34 -54.8(7) . . . . ? C4 C5 C33 C34 127.5(6) . . . . ? C38 C33 C34 C35 -2.1(8) . . . . ? C5 C33 C34 C35 178.5(5) . . . . ? C33 C34 C35 C36 -0.3(9) . . . . ? C34 C35 C36 O1 -179.1(5) . . . . ? C34 C35 C36 C37 2.9(9) . . . . ? C35 C36 C37 C38 -3.2(9) . . . . ? O1 C36 C37 C38 178.7(5) . . . . ? C34 C33 C38 C37 1.8(8) . . . . ? C5 C33 C38 C37 -178.8(5) . . . . ? C36 C37 C38 C33 0.8(9) . . . . ? C8 C7 C39 C40 -64.6(8) . . . . ? C6 C7 C39 C40 134.5(6) . . . . ? C8 C7 C39 C44 113.9(6) . . . . ? C6 C7 C39 C44 -47.1(7) . . . . ? C44 C39 C40 C41 -1.0(9) . . . . ? C7 C39 C40 C41 177.4(6) . . . . ? C39 C40 C41 C42 0.9(10) . . . . ? C40 C41 C42 C43 -0.1(11) . . . . ? C41 C42 C43 C44 -0.5(10) . . . . ? C42 C43 C44 C39 0.3(9) . . . . ? C40 C39 C44 C43 0.4(8) . . . . ? C7 C39 C44 C43 -178.1(5) . . . . ? C7 C8 C45 C50 70.6(8) . . . . ? C9 C8 C45 C50 -112.3(7) . . . . ? C7 C8 C45 C46 -108.4(6) . . . . ? C9 C8 C45 C46 68.8(8) . . . . ? C50 C45 C46 C47 -0.3(8) . . . . ? C8 C45 C46 C47 178.6(5) . . . . ? C45 C46 C47 C48 -0.5(9) . . . . ? C46 C47 C48 C49 -0.5(10) . . . . ? C47 C48 C49 C50 2.3(12) . . . . ? C48 C49 C50 C45 -3.2(13) . . . . ? C46 C45 C50 C49 2.2(10) . . . . ? C8 C45 C50 C49 -176.8(7) . . . . ? C9 C10 C51 C52 67.8(8) . . . . ? C11 C10 C51 C52 -115.4(6) . . . . ? C9 C10 C51 C56 -109.1(6) . . . . ? C11 C10 C51 C56 67.7(7) . . . . ? C56 C51 C52 C53 -0.5(9) . . . . ? C10 C51 C52 C53 -177.5(6) . . . . ? C51 C52 C53 C54 1.5(10) . . . . ? C52 C53 C54 O2 177.3(6) . . . . ? C52 C53 C54 C55 -0.9(9) . . . . ? C53 C54 C55 C56 -0.6(8) . . . . ? O2 C54 C55 C56 -178.7(5) . . . . ? C54 C55 C56 C51 1.7(8) . . . . ? C52 C51 C56 C55 -1.1(8) . . . . ? C10 C51 C56 C55 176.0(5) . . . . ? C13 C12 C57 C62 91.6(7) . . . . ? C11 C12 C57 C62 -102.4(6) . . . . ? C13 C12 C57 C58 -87.2(7) . . . . ? C11 C12 C57 C58 78.8(7) . . . . ? C62 C57 C58 C59 0.6(10) . . . . ? C12 C57 C58 C59 179.5(6) . . . . ? C57 C58 C59 C60 0.6(12) . . . . ? C58 C59 C60 C61 -1.6(12) . . . . ? C59 C60 C61 C62 1.2(10) . . . . ? C58 C57 C62 C61 -1.0(8) . . . . ? C12 C57 C62 C61 -179.8(5) . . . . ? C60 C61 C62 C57 0.0(9) . . . . ? C12 C13 C63 C68 -54.5(7) . . . . ? C14 C13 C63 C68 134.5(6) . . . . ? C12 C13 C63 C64 121.7(6) . . . . ? C14 C13 C63 C64 -49.3(7) . . . . ? C68 C63 C64 C65 -0.4(8) . . . . ? C13 C63 C64 C65 -176.8(5) . . . . ? C63 C64 C65 C66 0.2(9) . . . . ? C64 C65 C66 C67 0.1(10) . . . . ? C65 C66 C67 C68 -0.3(10) . . . . ? C64 C63 C68 C67 0.2(8) . . . . ? C13 C63 C68 C67 176.5(5) . . . . ? C66 C67 C68 C63 0.1(9) . . . . ? C14 C15 C69 C74 -62.2(8) . . . . ? C16 C15 C69 C74 122.6(6) . . . . ? C14 C15 C69 C70 116.0(6) . . . . ? C16 C15 C69 C70 -59.2(7) . . . . ? C74 C69 C70 C71 0.4(9) . . . . ? C15 C69 C70 C71 -178.0(6) . . . . ? C69 C70 C71 C72 -2.6(10) . . . . ? C70 C71 C72 C73 3.1(11) . . . . ? C70 C71 C72 O3 179.7(6) . . . . ? C71 C72 C73 C74 -1.3(11) . . . . ? O3 C72 C73 C74 -178.0(6) . . . . ? C70 C69 C74 C73 1.4(9) . . . . ? C15 C69 C74 C73 179.6(6) . . . . ? C72 C73 C74 C69 -1.0(9) . . . . ? C18 C17 C75 C80 88.5(7) . . . . ? C16 C17 C75 C80 -75.3(7) . . . . ? C18 C17 C75 C76 -91.7(7) . . . . ? C16 C17 C75 C76 104.5(6) . . . . ? C80 C75 C76 C77 2.3(8) . . . . ? C17 C75 C76 C77 -177.5(5) . . . . ? C75 C76 C77 C78 -2.4(10) . . . . ? C76 C77 C78 C79 1.3(11) . . . . ? C77 C78 C79 C80 -0.2(11) . . . . ? C76 C75 C80 C79 -1.2(8) . . . . ? C17 C75 C80 C79 178.6(5) . . . . ? C78 C79 C80 C75 0.1(9) . . . . ? C17 C18 C81 C82 41.4(9) . . . . ? C19 C18 C81 C82 -148.3(6) . . . . ? C17 C18 C81 C86 -135.3(6) . . . . ? C19 C18 C81 C86 35.0(8) . . . . ? C86 C81 C82 C83 1.8(10) . . . . ? C18 C81 C82 C83 -175.0(7) . . . . ? C81 C82 C83 C84 -3.9(13) . . . . ? C82 C83 C84 C85 2.1(13) . . . . ? C83 C84 C85 C86 1.9(11) . . . . ? C82 C81 C86 C85 2.0(8) . . . . ? C18 C81 C86 C85 178.8(5) . . . . ? C84 C85 C86 C81 -4.0(9) . . . . ? C19 C20 C87 C92 -138.5(5) . . . . ? C1 C20 C87 C92 45.4(7) . . . . ? C19 C20 C87 C88 45.1(7) . . . . ? C1 C20 C87 C88 -131.1(5) . . . . ? C92 C87 C88 C89 -2.1(8) . . . . ? C20 C87 C88 C89 174.6(5) . . . . ? C87 C88 C89 C90 0.8(9) . . . . ? C88 C89 C90 C91 1.0(10) . . . . ? C88 C89 C90 O4 -178.9(6) . . . . ? C89 C90 C91 C92 -1.4(9) . . . . ? O4 C90 C91 C92 178.5(6) . . . . ? C88 C87 C92 C91 1.6(8) . . . . ? C20 C87 C92 C91 -175.0(5) . . . . ? C90 C91 C92 C87 0.1(9) . . . . ? C96 O5 C93 C94 -56.8(11) . . . . ? Zn1 O5 C93 C94 106.8(8) . . . . ? O5 C93 C94 C95 34.4(12) . . . . ? C93 C94 C95 C96 -2.1(11) . . . . ? C93 O5 C96 C95 52.5(10) . . . . ? Zn1 O5 C96 C95 -111.0(7) . . . . ? C94 C95 C96 O5 -27.5(9) . . . . ? C100 O6 C97 C98 -35.0(8) . . . . ? Zn1 O6 C97 C98 115.4(6) . . . . ? O6 C97 C98 C99 29.8(9) . . . . ? C97 C98 C99 C100 -15.2(10) . . . . ? C97 O6 C100 C99 23.8(8) . . . . ? Zn1 O6 C100 C99 -126.8(6) . . . . ? C98 C99 C100 O6 -4.8(10) . . . . ? C104 O7 C101 C102 26.6(16) . . . . ? O7 C101 C102 C103 -31.7(18) . . . . ? C101 C102 C103 C104 28(2) . . . . ? C102 C103 C104 O7 -13(2) . . . . ? C101 O7 C104 C103 -8.1(18) . . . . ? C108 O8 C105 C106 10.0(9) . . . . ? O8 C105 C106 C107 -3.1(12) . . . . ? C105 C106 C107 C108 -4.1(14) . . . . ? C105 O8 C108 C107 -11.8(8) . . . . ? C106 C107 C108 O8 9.7(11) . . . . ? C112 O9 C109 C110 -34.5(8) . . . . ? O9 C109 C110 C111 16.0(9) . . . . ? C109 C110 C111 C112 7.8(9) . . . . ? C109 O9 C112 C111 39.9(8) . . . . ? C110 C111 C112 O9 -29.1(9) . . . . ? _refine_diff_density_max 1.372 _refine_diff_density_min -0.429 _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 0.000 183 40 ' ' 2 0.687 0.230 0.681 12 1 ' ' 3 0.500 0.500 0.500 183 40 ' ' 4 0.187 0.270 0.181 12 1 ' ' 5 0.813 0.730 0.819 12 1 ' ' 6 0.313 0.770 0.319 12 1 ' ' _database_code_depnum_ccdc_archive 'CCDC 941988' ####################################################################### # # 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_ishi33 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C210 H160 N10 O12 Zn2' _chemical_formula_weight 3146.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.250(8) _cell_length_b 21.596(8) _cell_length_c 22.033(8) _cell_angle_alpha 83.030(5) _cell_angle_beta 79.946(6) _cell_angle_gamma 89.807(6) _cell_volume 9881(6) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 233 _cell_measurement_theta_min 2.8114 _cell_measurement_theta_max 17.8423 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.058 _exptl_crystal_F_000 3292 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 0.300 _shelx_estimated_absorpt_T_min 0.940 _shelx_estimated_absorpt_T_max 0.979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6287 _exptl_absorpt_correction_T_max 0.7448 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_measurement_method '2q scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28400 _diffrn_reflns_av_unetI/netI 0.1252 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.232 _diffrn_reflns_theta_max 19.983 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.501 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_Laue_measured_fraction_full 0.501 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_point_group_measured_fraction_full 0.501 _reflns_number_total 17931 _reflns_number_gt 10489 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 v2009.11-0' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for windows 2.02' _computing_publication_material 'Mercury 3.1' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1364P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 17931 _refine_ls_number_parameters 2111 _refine_ls_number_restraints 145 _refine_ls_R_factor_all 0.1168 _refine_ls_R_factor_gt 0.0794 _refine_ls_wR_factor_ref 0.2184 _refine_ls_wR_factor_gt 0.2014 _refine_ls_goodness_of_fit_ref 0.925 _refine_ls_restrained_S_all 0.926 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.78305(4) 0.30702(4) 0.23144(4) 0.0277(3) Uani 1 1 d . . . . . Zn2 Zn 0.69113(4) 0.19174(4) 0.75496(4) 0.0271(3) Uani 1 1 d . . . . . O1 O 0.7877(3) 0.6939(2) 0.3388(3) 0.0594(18) Uani 1 1 d . . . . . H1 H 0.7644 0.7213 0.3244 0.089 Uiso 1 1 calc R U . . . O2 O 0.3519(3) 0.2980(2) 0.2653(3) 0.0540(17) Uani 1 1 d . . . . . H2 H 0.3376 0.3263 0.2422 0.081 Uiso 1 1 calc R U . . . O3 O 0.8047(3) -0.1116(2) 0.2232(3) 0.0575(17) Uani 1 1 d . . . . . H164 H 0.8421 -0.1232 0.2112 0.086 Uiso 1 1 calc R U . . . O4 O 1.2154(3) 0.3492(3) 0.1480(3) 0.0674(19) Uani 1 1 d . . . . . H165 H 1.2303 0.3417 0.1118 0.101 Uiso 1 1 calc R U . . . O5 O 0.7021(3) 0.6054(2) 0.7906(4) 0.070(2) Uani 1 1 d . . . . . H166 H 0.7215 0.6131 0.8190 0.105 Uiso 1 1 calc R U . . . O6 O 0.2730(3) 0.2054(2) 0.7180(3) 0.0476(16) Uani 1 1 d . . . . . H6 H 0.2499 0.1775 0.7413 0.071 Uiso 1 1 calc R U . . . O7 O 0.7350(3) -0.2058(2) 0.6779(3) 0.0472(15) Uani 1 1 d . . . . . H7 H 0.7055 -0.2313 0.6949 0.071 Uiso 1 1 calc R U . . . O8 O 1.0954(3) 0.1629(3) 0.8400(3) 0.070(2) Uani 1 1 d . . . . . H163 H 1.0973 0.1787 0.8726 0.105 Uiso 1 1 calc R U . . . O10 O 0.7553(5) -0.1041(4) 0.4557(4) 0.116(3) Uani 1 1 d . . . . . C215 C 0.5908(6) 0.1426(6) 0.4296(6) 0.094(4) Uani 1 1 d . . . . . H161 H 0.5457 0.1518 0.4267 0.113 Uiso 1 1 calc R U . . . H162 H 0.6093 0.1760 0.4485 0.113 Uiso 1 1 calc R U . . . O12 O 0.5765(7) 0.3348(6) 0.5688(6) 0.194(5) Uani 1 1 d . . . . . O13 O 0.7213(9) 0.3735(7) 1.0605(9) 0.252(8) Uani 1 1 d . . . . . N1 N 0.8470(3) 0.3802(3) 0.2150(3) 0.0279(16) Uani 1 1 d . . . . . N2 N 0.7091(3) 0.3709(3) 0.2357(3) 0.0338(17) Uani 1 1 d . . . . . N3 N 0.7207(3) 0.2392(3) 0.2168(3) 0.0268(16) Uani 1 1 d . . . . . N4 N 0.8574(3) 0.2487(3) 0.2063(3) 0.0311(16) Uani 1 1 d . U . . . N5 N 0.7555(3) 0.2533(3) 0.7784(3) 0.0266(16) Uani 1 1 d . . . . . N6 N 0.6227(3) 0.2562(3) 0.7695(2) 0.0220(15) Uani 1 1 d . U . . . N7 N 0.6215(3) 0.1254(3) 0.7541(3) 0.0259(16) Uani 1 1 d . . . . . N8 N 0.7527(3) 0.1215(3) 0.7719(3) 0.0267(16) Uani 1 1 d . U . . . N9 N 0.7782(3) 0.2866(3) 0.3281(3) 0.0291(17) Uani 1 1 d . U . . . N10 N 0.7194(3) 0.2106(3) 0.6555(3) 0.0306(17) Uani 1 1 d . U . . . C1 C 0.9106(4) 0.3792(4) 0.1924(3) 0.029(2) Uani 1 1 d . . . . . C2 C 0.9352(4) 0.4416(4) 0.1716(3) 0.031(2) Uani 1 1 d . . . . . C3 C 0.8845(4) 0.4811(4) 0.1853(3) 0.028(2) Uani 1 1 d . U . . . C4 C 0.8308(4) 0.4416(4) 0.2142(3) 0.0232(19) Uani 1 1 d . . . . . C5 C 0.7717(4) 0.4635(3) 0.2446(3) 0.032(2) Uani 1 1 d . . . . . C6 C 0.7141(4) 0.4274(3) 0.2586(3) 0.027(2) Uani 1 1 d . . . . . C7 C 0.6530(4) 0.4406(4) 0.2956(4) 0.037(2) Uani 1 1 d . . . . . C8 C 0.6106(4) 0.3937(3) 0.2928(3) 0.030(2) Uani 1 1 d . . . . . C9 C 0.6468(4) 0.3515(3) 0.2526(4) 0.033(2) Uani 1 1 d . . . . . C10 C 0.6219(4) 0.2986(4) 0.2310(3) 0.036(2) Uani 1 1 d . . . . . C11 C 0.6594(4) 0.2498(3) 0.2084(3) 0.0213(18) Uani 1 1 d . . . . . C12 C 0.6379(4) 0.2008(3) 0.1771(3) 0.028(2) Uani 1 1 d . U . . . C13 C 0.6853(4) 0.1583(3) 0.1727(3) 0.0230(19) Uani 1 1 d . . . . . C14 C 0.7375(4) 0.1812(3) 0.1993(3) 0.028(2) Uani 1 1 d . . . . . C15 C 0.7940(4) 0.1524(3) 0.2107(3) 0.026(2) Uani 1 1 d . . . . . C16 C 0.8487(4) 0.1853(4) 0.2217(3) 0.030(2) Uani 1 1 d . . . . . C17 C 0.9039(4) 0.1601(4) 0.2487(4) 0.033(2) Uani 1 1 d . . . . . C18 C 0.9450(4) 0.2090(4) 0.2436(4) 0.035(2) Uani 1 1 d . . . . . C19 C 0.9172(4) 0.2637(4) 0.2127(3) 0.029(2) Uani 1 1 d . . . . . C20 C 0.9462(4) 0.3248(4) 0.1975(3) 0.032(2) Uani 1 1 d . . . . . C21 C 0.9977(4) 0.4630(4) 0.1328(4) 0.038(2) Uani 1 1 d . . . . . C22 C 1.0384(5) 0.5006(5) 0.1548(5) 0.072(3) Uani 1 1 d . . . . . H9 H 1.0260 0.5098 0.1962 0.086 Uiso 1 1 calc R U . . . C23 C 1.0958(8) 0.5263(7) 0.1222(9) 0.119(5) Uani 1 1 d . . . . . H10 H 1.1210 0.5540 0.1388 0.142 Uiso 1 1 calc R U . . . C24 C 1.1136(7) 0.5086(8) 0.0640(11) 0.127(7) Uani 1 1 d . . . . . H11 H 1.1535 0.5238 0.0404 0.152 Uiso 1 1 calc R U . . . C25 C 1.0769(8) 0.4700(7) 0.0374(6) 0.106(5) Uani 1 1 d . . . . . H12 H 1.0916 0.4585 -0.0028 0.128 Uiso 1 1 calc R U . . . C26 C 1.0161(6) 0.4480(4) 0.0728(5) 0.071(3) Uani 1 1 d . . . . . H13 H 0.9886 0.4234 0.0552 0.085 Uiso 1 1 calc R U . . . C27 C 0.8816(4) 0.5477(4) 0.1612(4) 0.039(2) Uani 1 1 d . . . . . C28 C 0.8446(4) 0.5657(4) 0.1173(3) 0.037(2) Uani 1 1 d . . . . . H14 H 0.8226 0.5344 0.1020 0.044 Uiso 1 1 calc R U . . . C29 C 0.8380(5) 0.6274(4) 0.0942(4) 0.063(3) Uani 1 1 d . . . . . H15 H 0.8124 0.6384 0.0634 0.075 Uiso 1 1 calc R U . . . C30 C 0.8695(7) 0.6726(5) 0.1172(7) 0.118(5) Uani 1 1 d . . . . . H16 H 0.8668 0.7152 0.1011 0.142 Uiso 1 1 calc R U . . . C31 C 0.9046(6) 0.6568(5) 0.1627(6) 0.105(5) Uani 1 1 d . . . . . H17 H 0.9237 0.6887 0.1800 0.126 Uiso 1 1 calc R U . . . C32 C 0.9127(5) 0.5931(5) 0.1846(5) 0.073(3) Uani 1 1 d . . . . . H18 H 0.9391 0.5820 0.2147 0.088 Uiso 1 1 calc R U . . . C33 C 0.7732(4) 0.5248(3) 0.2682(3) 0.029(2) Uani 1 1 d . . . . . C34 C 0.8138(4) 0.5321(4) 0.3134(4) 0.040(2) Uani 1 1 d . . . . . H19 H 0.8377 0.4980 0.3282 0.048 Uiso 1 1 calc R U . . . C35 C 0.8172(4) 0.5887(4) 0.3344(4) 0.046(2) Uani 1 1 d . . . . . H20 H 0.8444 0.5940 0.3634 0.056 Uiso 1 1 calc R U . . . C36 C 0.7810(4) 0.6397(4) 0.3137(4) 0.043(2) Uani 1 1 d . . . . . C37 C 0.7430(4) 0.6330(3) 0.2718(4) 0.036(2) Uani 1 1 d . . . . . H21 H 0.7190 0.6673 0.2577 0.043 Uiso 1 1 calc R U . . . C38 C 0.7388(4) 0.5751(4) 0.2487(4) 0.041(2) Uani 1 1 d . . . . . H22 H 0.7118 0.5709 0.2193 0.049 Uiso 1 1 calc R U . . . C39 C 0.6373(4) 0.4917(4) 0.3347(4) 0.037(2) Uani 1 1 d . . . . . C40 C 0.6630(5) 0.4946(4) 0.3875(4) 0.052(3) Uani 1 1 d . U . . . H23 H 0.6919 0.4636 0.3993 0.063 Uiso 1 1 calc R U . . . C41 C 0.6462(6) 0.5440(5) 0.4248(4) 0.069(3) Uani 1 1 d . . . . . H24 H 0.6651 0.5485 0.4600 0.083 Uiso 1 1 calc R U . . . C42 C 0.6009(7) 0.5849(5) 0.4065(7) 0.087(4) Uani 1 1 d . . . . . H25 H 0.5871 0.6166 0.4319 0.104 Uiso 1 1 calc R U . . . C43 C 0.5756(5) 0.5827(4) 0.3565(5) 0.062(3) Uani 1 1 d . . . . . H26 H 0.5463 0.6136 0.3455 0.074 Uiso 1 1 calc R U . . . C44 C 0.5920(4) 0.5354(4) 0.3201(4) 0.048(2) Uani 1 1 d . U . . . H27 H 0.5723 0.5326 0.2850 0.057 Uiso 1 1 calc R U . . . C45 C 0.5488(4) 0.3811(4) 0.3352(4) 0.043(2) Uani 1 1 d . . . . . C46 C 0.5482(5) 0.3361(5) 0.3867(5) 0.075(3) Uani 1 1 d . . . . . H28 H 0.5857 0.3131 0.3910 0.090 Uiso 1 1 calc R U . . . C47 C 0.4926(8) 0.3246(7) 0.4323(5) 0.109(5) Uani 1 1 d . . . . . H29 H 0.4930 0.2946 0.4676 0.131 Uiso 1 1 calc R U . . . C48 C 0.4374(7) 0.3572(8) 0.4255(6) 0.107(5) Uani 1 1 d . U . . . H30 H 0.3993 0.3479 0.4548 0.128 Uiso 1 1 calc R U . . . C49 C 0.4380(5) 0.4035(7) 0.3755(6) 0.090(4) Uani 1 1 d . . . . . H31 H 0.4011 0.4276 0.3718 0.108 Uiso 1 1 calc R U . . . C50 C 0.4938(5) 0.4142(5) 0.3308(5) 0.062(3) Uani 1 1 d . . . . . H32 H 0.4938 0.4452 0.2964 0.075 Uiso 1 1 calc R U . . . C51 C 0.5514(4) 0.2970(4) 0.2359(4) 0.038(2) Uani 1 1 d . . . . . C52 C 0.5139(5) 0.2542(4) 0.2790(4) 0.052(3) Uani 1 1 d . . . . . H33 H 0.5345 0.2235 0.3030 0.062 Uiso 1 1 calc R U . . . C53 C 0.4469(4) 0.2543(4) 0.2887(4) 0.047(2) Uani 1 1 d . . . . . H34 H 0.4220 0.2249 0.3189 0.056 Uiso 1 1 calc R U . . . C54 C 0.4184(4) 0.2995(3) 0.2520(4) 0.0226(18) Uani 1 1 d . U . . . C55 C 0.4529(4) 0.3392(4) 0.2097(4) 0.038(2) Uani 1 1 d . . . . . H35 H 0.4319 0.3685 0.1846 0.046 Uiso 1 1 calc R U . . . C56 C 0.5198(4) 0.3400(4) 0.2004(4) 0.037(2) Uani 1 1 d . . . . . H36 H 0.5436 0.3699 0.1698 0.044 Uiso 1 1 calc R U . . . C57 C 0.5805(4) 0.2022(4) 0.1449(4) 0.030(2) Uani 1 1 d . U . . . C58 C 0.5281(5) 0.1663(4) 0.1626(4) 0.061(3) Uani 1 1 d . . . . . H37 H 0.5241 0.1378 0.1995 0.073 Uiso 1 1 calc R U . . . C59 C 0.4793(5) 0.1700(5) 0.1279(5) 0.072(3) Uani 1 1 d . . . . . H38 H 0.4418 0.1447 0.1418 0.086 Uiso 1 1 calc R U . . . C60 C 0.4847(5) 0.2096(5) 0.0739(5) 0.058(3) Uani 1 1 d . . . . . H39 H 0.4521 0.2105 0.0493 0.070 Uiso 1 1 calc R U . . . C61 C 0.5363(5) 0.2471(4) 0.0558(4) 0.053(3) Uani 1 1 d . . . . . H40 H 0.5394 0.2766 0.0197 0.064 Uiso 1 1 calc R U . . . C62 C 0.5852(4) 0.2425(4) 0.0903(4) 0.044(2) Uani 1 1 d . . . . . H41 H 0.6228 0.2676 0.0762 0.053 Uiso 1 1 calc R U . . . C63 C 0.6891(4) 0.1027(4) 0.1372(4) 0.040(2) Uani 1 1 d . . . . . C64 C 0.6412(5) 0.0577(4) 0.1509(4) 0.065(3) Uani 1 1 d . . . . . H42 H 0.6064 0.0611 0.1838 0.078 Uiso 1 1 calc R U . . . C65 C 0.6435(7) 0.0065(5) 0.1163(6) 0.081(4) Uani 1 1 d . . . . . H43 H 0.6106 -0.0246 0.1264 0.097 Uiso 1 1 calc R U . . . C66 C 0.6932(8) 0.0013(5) 0.0681(6) 0.083(4) Uani 1 1 d . . . . . H44 H 0.6945 -0.0327 0.0442 0.099 Uiso 1 1 calc R U . . . C67 C 0.7410(6) 0.0464(5) 0.0551(5) 0.071(3) Uani 1 1 d . . . . . H45 H 0.7766 0.0422 0.0232 0.085 Uiso 1 1 calc R U . . . C68 C 0.7382(5) 0.0965(4) 0.0870(4) 0.051(3) Uani 1 1 d . . . . . H46 H 0.7704 0.1282 0.0750 0.061 Uiso 1 1 calc R U . . . C69 C 0.7980(4) 0.0838(4) 0.2108(3) 0.0259(19) Uani 1 1 d . . . . . C70 C 0.7492(4) 0.0459(4) 0.2450(4) 0.038(2) Uani 1 1 d . . . . . H47 H 0.7131 0.0646 0.2671 0.046 Uiso 1 1 calc R U . . . C71 C 0.7507(4) -0.0192(4) 0.2485(4) 0.039(2) Uani 1 1 d . . . . . H48 H 0.7161 -0.0444 0.2718 0.047 Uiso 1 1 calc R U . . . C72 C 0.8036(5) -0.0456(4) 0.2174(4) 0.039(2) Uani 1 1 d . . . . . C73 C 0.8546(4) -0.0096(4) 0.1841(4) 0.042(2) Uani 1 1 d . . . . . H49 H 0.8918 -0.0286 0.1643 0.051 Uiso 1 1 calc R U . . . C74 C 0.8504(4) 0.0555(4) 0.1801(3) 0.033(2) Uani 1 1 d . . . . . H50 H 0.8844 0.0807 0.1558 0.040 Uiso 1 1 calc R U . . . C75 C 0.9076(5) 0.0997(4) 0.2867(4) 0.035(2) Uani 1 1 d . . . . . C76 C 0.8596(5) 0.0759(4) 0.3308(5) 0.052(3) Uani 1 1 d . . . . . H51 H 0.8206 0.0980 0.3364 0.062 Uiso 1 1 calc R U . . . C77 C 0.8638(6) 0.0216(5) 0.3678(5) 0.068(3) Uani 1 1 d . . . . . H52 H 0.8290 0.0065 0.3992 0.082 Uiso 1 1 calc R U . . . C78 C 0.9209(7) -0.0119(5) 0.3586(6) 0.083(4) Uani 1 1 d . . . . . H53 H 0.9240 -0.0507 0.3833 0.100 Uiso 1 1 calc R U . . . C79 C 0.9716(6) 0.0103(5) 0.3151(6) 0.074(3) Uani 1 1 d . . . . . H54 H 1.0105 -0.0118 0.3095 0.089 Uiso 1 1 calc R U . . . C80 C 0.9645(5) 0.0672(4) 0.2785(4) 0.051(3) Uani 1 1 d . . . . . H55 H 0.9992 0.0836 0.2475 0.062 Uiso 1 1 calc R U . . . C81 C 1.0015(5) 0.2109(4) 0.2766(4) 0.045(2) Uani 1 1 d . . . . . C82 C 0.9880(5) 0.2300(5) 0.3366(5) 0.077(3) Uani 1 1 d . . . . . H56 H 0.9455 0.2387 0.3546 0.092 Uiso 1 1 calc R U . . . C83 C 1.0378(6) 0.2359(6) 0.3687(6) 0.090(4) Uani 1 1 d . . . . . H57 H 1.0296 0.2499 0.4086 0.108 Uiso 1 1 calc R U . . . C84 C 1.0972(6) 0.2218(5) 0.3438(6) 0.082(4) Uani 1 1 d . . . . . H58 H 1.1299 0.2249 0.3676 0.098 Uiso 1 1 calc R U . . . C85 C 1.1143(5) 0.2027(4) 0.2842(5) 0.055(3) Uani 1 1 d . U . . . H59 H 1.1573 0.1947 0.2672 0.066 Uiso 1 1 calc R U . . . C86 C 1.0650(4) 0.1965(4) 0.2523(4) 0.043(2) Uani 1 1 d . . . . . H60 H 1.0740 0.1820 0.2127 0.052 Uiso 1 1 calc R U . . . C87 C 1.0171(4) 0.3278(3) 0.1859(4) 0.035(2) Uani 1 1 d . . . . . C88 C 1.0512(5) 0.3578(4) 0.2231(4) 0.051(3) Uani 1 1 d . . . . . H61 H 1.0279 0.3746 0.2581 0.062 Uiso 1 1 calc R U . . . C89 C 1.1158(5) 0.3642(4) 0.2117(5) 0.058(3) Uani 1 1 d . . . . . H62 H 1.1375 0.3840 0.2385 0.070 Uiso 1 1 calc R U . . . C90 C 1.1496(4) 0.3406(4) 0.1592(5) 0.048(2) Uani 1 1 d . . . . . C91 C 1.1192(4) 0.3110(4) 0.1208(4) 0.040(2) Uani 1 1 d . U . . . H63 H 1.1428 0.2952 0.0854 0.048 Uiso 1 1 calc R U . . . C92 C 1.0541(4) 0.3045(3) 0.1342(4) 0.041(2) Uani 1 1 d . . . . . H64 H 1.0329 0.2834 0.1078 0.049 Uiso 1 1 calc R U . . . C93 C 0.8192(4) 0.2409(4) 0.7689(3) 0.0241(19) Uani 1 1 d . . . . . C94 C 0.8543(4) 0.2974(4) 0.7427(3) 0.040(2) Uani 1 1 d . . . . . C95 C 0.8113(4) 0.3455(4) 0.7401(3) 0.032(2) Uani 1 1 d . . . . . C96 C 0.7481(4) 0.3162(4) 0.7655(3) 0.0209(19) Uani 1 1 d . . . . . C97 C 0.6899(4) 0.3460(3) 0.7790(3) 0.032(2) Uani 1 1 d . . . . . C98 C 0.6295(4) 0.3148(3) 0.7897(3) 0.0243(19) Uani 1 1 d . U . . . C99 C 0.5663(4) 0.3370(3) 0.8148(3) 0.0254(19) Uani 1 1 d . U . . . C100 C 0.5230(4) 0.2931(3) 0.8090(3) 0.028(2) Uani 1 1 d . . . . . C101 C 0.5577(4) 0.2452(3) 0.7785(3) 0.027(2) Uani 1 1 d . . . . . C102 C 0.5306(4) 0.1938(4) 0.7543(3) 0.032(2) Uani 1 1 d . . . . . C103 C 0.5638(4) 0.1421(3) 0.7380(3) 0.0252(19) Uani 1 1 d . . . . . C104 C 0.5437(4) 0.0946(4) 0.7011(3) 0.031(2) Uani 1 1 d . . . . . C105 C 0.5885(4) 0.0490(3) 0.7008(3) 0.029(2) Uani 1 1 d . . . . . C106 C 0.6360(4) 0.0682(4) 0.7354(3) 0.029(2) Uani 1 1 d . . . . . C107 C 0.6893(4) 0.0348(3) 0.7515(3) 0.029(2) Uani 1 1 d . . . . . C108 C 0.7361(4) 0.0600(4) 0.7784(3) 0.032(2) Uani 1 1 d . . . . . C109 C 0.7818(4) 0.0222(4) 0.8128(3) 0.028(2) Uani 1 1 d . . . . . C110 C 0.8268(4) 0.0637(3) 0.8217(3) 0.027(2) Uani 1 1 d . . . . . C111 C 0.8092(4) 0.1256(4) 0.7944(3) 0.031(2) Uani 1 1 d . . . . . C112 C 0.8442(4) 0.1822(4) 0.7859(3) 0.029(2) Uani 1 1 d . . . . . C113 C 0.9233(4) 0.2976(4) 0.7083(4) 0.038(2) Uani 1 1 d . . . . . C114 C 0.9357(5) 0.2744(5) 0.6535(4) 0.065(3) Uani 1 1 d . U . . . H65 H 0.9007 0.2591 0.6378 0.078 Uiso 1 1 calc R U . . . C115 C 0.9955(6) 0.2717(6) 0.6191(6) 0.099(4) Uani 1 1 d . . . . . H66 H 1.0017 0.2542 0.5809 0.119 Uiso 1 1 calc R U . . . C116 C 1.0460(5) 0.2944(5) 0.6406(5) 0.078(3) Uani 1 1 d . . . . . H67 H 1.0881 0.2936 0.6175 0.093 Uiso 1 1 calc R U . . . C117 C 1.0351(5) 0.3181(5) 0.6950(6) 0.084(4) Uani 1 1 d . . . . . H68 H 1.0704 0.3338 0.7099 0.100 Uiso 1 1 calc R U . . . C118 C 0.9750(5) 0.3209(4) 0.7301(4) 0.051(3) Uani 1 1 d . . . . . H69 H 0.9690 0.3382 0.7682 0.061 Uiso 1 1 calc R U . . . C119 C 0.8279(4) 0.4080(4) 0.7058(4) 0.037(2) Uani 1 1 d . . . . . C120 C 0.7942(5) 0.4312(4) 0.6604(4) 0.056(3) Uani 1 1 d . . . . . H70 H 0.7607 0.4067 0.6513 0.067 Uiso 1 1 calc R U . . . C121 C 0.8086(6) 0.4908(6) 0.6271(5) 0.084(4) Uani 1 1 d . . . . . H71 H 0.7831 0.5079 0.5980 0.101 Uiso 1 1 calc R U . . . C122 C 0.8602(7) 0.5238(5) 0.6372(6) 0.092(4) Uani 1 1 d . . . . . H72 H 0.8735 0.5618 0.6118 0.110 Uiso 1 1 calc R U . . . C123 C 0.8923(6) 0.5021(5) 0.6837(6) 0.079(3) Uani 1 1 d . . . . . H73 H 0.9254 0.5270 0.6928 0.095 Uiso 1 1 calc R U . . . C124 C 0.8773(5) 0.4442(5) 0.7180(5) 0.063(3) Uani 1 1 d . . . . . H74 H 0.9007 0.4293 0.7497 0.075 Uiso 1 1 calc R U . . . C125 C 0.6917(4) 0.4156(4) 0.7832(4) 0.032(2) Uani 1 1 d . . . . . C126 C 0.6552(4) 0.4555(4) 0.7529(4) 0.036(2) Uani 1 1 d . . . . . H75 H 0.6262 0.4393 0.7303 0.044 Uiso 1 1 calc R U . . . C127 C 0.6589(4) 0.5190(4) 0.7540(4) 0.052(3) Uani 1 1 d . . . . . H76 H 0.6339 0.5466 0.7313 0.062 Uiso 1 1 calc R U . . . C128 C 0.6997(4) 0.5415(4) 0.7889(4) 0.047(2) Uani 1 1 d . U . . . C129 C 0.7354(4) 0.5015(4) 0.8242(4) 0.040(2) Uani 1 1 d . . . . . H77 H 0.7618 0.5171 0.8497 0.049 Uiso 1 1 calc R U . . . C130 C 0.7302(4) 0.4374(4) 0.8204(4) 0.036(2) Uani 1 1 d . . . . . H78 H 0.7536 0.4087 0.8438 0.043 Uiso 1 1 calc R U . . . C131 C 0.5496(4) 0.3932(4) 0.8474(4) 0.033(2) Uani 1 1 d . . . . . C132 C 0.5049(4) 0.4351(4) 0.8277(4) 0.050(3) Uani 1 1 d . . . . . H79 H 0.4861 0.4281 0.7929 0.060 Uiso 1 1 calc R U . . . C133 C 0.4879(5) 0.4854(5) 0.8573(5) 0.059(3) Uani 1 1 d . . . . . H80 H 0.4580 0.5136 0.8427 0.071 Uiso 1 1 calc R U . . . C134 C 0.5131(6) 0.4961(5) 0.9080(6) 0.074(3) Uani 1 1 d . . . . . H81 H 0.5012 0.5321 0.9278 0.089 Uiso 1 1 calc R U . . . C135 C 0.5558(6) 0.4551(5) 0.9304(4) 0.067(3) Uani 1 1 d . . . . . H82 H 0.5731 0.4625 0.9659 0.080 Uiso 1 1 calc R U . . . C136 C 0.5737(4) 0.4015(4) 0.9000(4) 0.044(2) Uani 1 1 d . . . . . H83 H 0.6019 0.3719 0.9157 0.053 Uiso 1 1 calc R U . . . C137 C 0.4535(4) 0.2848(4) 0.8440(4) 0.033(2) Uani 1 1 d . . . . . C138 C 0.4032(4) 0.3187(4) 0.8271(4) 0.037(2) Uani 1 1 d . . . . . H84 H 0.4101 0.3505 0.7927 0.045 Uiso 1 1 calc R U . . . C139 C 0.3413(4) 0.3058(4) 0.8612(4) 0.042(2) Uani 1 1 d . . . . . H85 H 0.3062 0.3282 0.8489 0.051 Uiso 1 1 calc R U . . . C140 C 0.3310(5) 0.2611(4) 0.9121(4) 0.052(3) Uani 1 1 d . . . . . H86 H 0.2892 0.2524 0.9352 0.062 Uiso 1 1 calc R U . . . C141 C 0.3824(5) 0.2292(4) 0.9289(4) 0.052(3) Uani 1 1 d . . . . . H87 H 0.3763 0.1986 0.9643 0.063 Uiso 1 1 calc R U . . . C142 C 0.4429(5) 0.2411(4) 0.8951(4) 0.047(2) Uani 1 1 d . . . . . H88 H 0.4779 0.2184 0.9075 0.057 Uiso 1 1 calc R U . . . C143 C 0.4617(4) 0.1984(4) 0.7464(4) 0.034(2) Uani 1 1 d . . . . . C144 C 0.4420(4) 0.2441(4) 0.7027(4) 0.038(2) Uani 1 1 d . . . . . H89 H 0.4720 0.2742 0.6790 0.045 Uiso 1 1 calc R U . . . C145 C 0.3793(4) 0.2450(4) 0.6943(4) 0.035(2) Uani 1 1 d . . . . . H90 H 0.3666 0.2747 0.6635 0.043 Uiso 1 1 calc R U . . . C146 C 0.3337(4) 0.2024(4) 0.7309(4) 0.041(2) Uani 1 1 d . . . . . C147 C 0.3529(4) 0.1601(4) 0.7735(4) 0.041(2) Uani 1 1 d . . . . . H91 H 0.3220 0.1314 0.7980 0.050 Uiso 1 1 calc R U . . . C148 C 0.4156(4) 0.1561(4) 0.7837(4) 0.045(2) Uani 1 1 d . . . . . H92 H 0.4272 0.1260 0.8147 0.054 Uiso 1 1 calc R U . . . C149 C 0.4940(4) 0.1010(4) 0.6608(4) 0.034(2) Uani 1 1 d . . . . . C150 C 0.5034(4) 0.1446(4) 0.6088(4) 0.047(2) Uani 1 1 d . . . . . H93 H 0.5395 0.1721 0.6005 0.056 Uiso 1 1 calc R U . . . C151 C 0.4599(6) 0.1480(5) 0.5689(4) 0.073(3) Uani 1 1 d . . . . . H94 H 0.4670 0.1777 0.5328 0.087 Uiso 1 1 calc R U . . . C152 C 0.4050(6) 0.1086(8) 0.5800(6) 0.099(5) Uani 1 1 d . . . . . H95 H 0.3759 0.1111 0.5517 0.119 Uiso 1 1 calc R U . . . C153 C 0.3954(5) 0.0683(7) 0.6308(7) 0.106(5) Uani 1 1 d . . . . . H96 H 0.3581 0.0424 0.6402 0.127 Uiso 1 1 calc R U . . . C154 C 0.4409(5) 0.0633(5) 0.6722(4) 0.061(3) Uani 1 1 d . . . . . H97 H 0.4338 0.0333 0.7081 0.073 Uiso 1 1 calc R U . . . C155 C 0.5908(4) -0.0025(4) 0.6621(4) 0.035(2) Uani 1 1 d . . . . . C156 C 0.6407(5) -0.0063(4) 0.6123(4) 0.052(3) Uani 1 1 d . . . . . H98 H 0.6736 0.0248 0.6030 0.063 Uiso 1 1 calc R U . . . C157 C 0.6430(6) -0.0559(5) 0.5756(4) 0.067(3) Uani 1 1 d . . . . . H99 H 0.6769 -0.0583 0.5416 0.080 Uiso 1 1 calc R U . . . C158 C 0.5952(7) -0.1004(5) 0.5901(5) 0.071(3) Uani 1 1 d . U . . . H100 H 0.5965 -0.1346 0.5666 0.085 Uiso 1 1 calc R U . . . C159 C 0.5439(6) -0.0959(4) 0.6396(5) 0.070(3) Uani 1 1 d . . . . . H101 H 0.5102 -0.1262 0.6482 0.084 Uiso 1 1 calc R U . . . C160 C 0.5430(5) -0.0482(4) 0.6751(4) 0.050(3) Uani 1 1 d . . . . . H102 H 0.5090 -0.0462 0.7091 0.059 Uiso 1 1 calc R U . . . C161 C 0.7003(4) -0.0311(4) 0.7360(3) 0.033(2) Uani 1 1 d . . . . . C162 C 0.7563(4) -0.0421(4) 0.6927(4) 0.039(2) Uani 1 1 d . . . . . H103 H 0.7863 -0.0092 0.6760 0.047 Uiso 1 1 calc R U . . . C163 C 0.7664(4) -0.1017(4) 0.6755(4) 0.034(2) Uani 1 1 d . . . . . H104 H 0.8039 -0.1097 0.6474 0.041 Uiso 1 1 calc R U . . . C164 C 0.7228(4) -0.1490(4) 0.6987(4) 0.038(2) Uani 1 1 d . . . . . C165 C 0.6667(4) -0.1379(4) 0.7399(4) 0.040(2) Uani 1 1 d . . . . . H105 H 0.6360 -0.1705 0.7550 0.048 Uiso 1 1 calc R U . . . C166 C 0.6565(4) -0.0804(4) 0.7579(3) 0.033(2) Uani 1 1 d . . . . . H106 H 0.6188 -0.0733 0.7862 0.040 Uiso 1 1 calc R U . . . C167 C 0.7672(4) -0.0408(4) 0.8425(4) 0.037(2) Uani 1 1 d . . . . . C168 C 0.8034(4) -0.0931(4) 0.8265(4) 0.043(2) Uani 1 1 d . . . . . H107 H 0.8400 -0.0877 0.7945 0.052 Uiso 1 1 calc R U . . . C169 C 0.7867(5) -0.1517(4) 0.8564(4) 0.056(3) Uani 1 1 d . . . . . H108 H 0.8102 -0.1867 0.8434 0.067 Uiso 1 1 calc R U . . . C170 C 0.7357(6) -0.1599(4) 0.9054(5) 0.070(3) Uani 1 1 d . . . . . H109 H 0.7253 -0.2000 0.9278 0.084 Uiso 1 1 calc R U . . . C171 C 0.7003(5) -0.1088(5) 0.9211(4) 0.066(3) Uani 1 1 d . . . . . H110 H 0.6640 -0.1142 0.9533 0.079 Uiso 1 1 calc R U . . . C172 C 0.7166(5) -0.0506(4) 0.8910(4) 0.053(3) Uani 1 1 d . . . . . H111 H 0.6925 -0.0160 0.9039 0.063 Uiso 1 1 calc R U . . . C173 C 0.8776(4) 0.0487(4) 0.8576(4) 0.046(2) Uani 1 1 d . . . . . C174 C 0.9230(4) 0.0036(4) 0.8394(4) 0.049(2) Uani 1 1 d . U . . . H112 H 0.9195 -0.0164 0.8041 0.059 Uiso 1 1 calc R U . . . C175 C 0.9719(5) -0.0122(4) 0.8710(4) 0.051(3) Uani 1 1 d . . . . . H113 H 1.0007 -0.0438 0.8584 0.061 Uiso 1 1 calc R U . . . C176 C 0.9792(5) 0.0174(5) 0.9205(5) 0.067(3) Uani 1 1 d . . . . . H114 H 1.0155 0.0091 0.9398 0.081 Uiso 1 1 calc R U . . . C177 C 0.9341(5) 0.0596(5) 0.9432(4) 0.068(3) Uani 1 1 d . . . . . H115 H 0.9371 0.0769 0.9803 0.082 Uiso 1 1 calc R U . . . C178 C 0.8837(5) 0.0763(4) 0.9105(4) 0.051(3) Uani 1 1 d . . . . . H116 H 0.8537 0.1065 0.9246 0.061 Uiso 1 1 calc R U . . . C179 C 0.9105(4) 0.1803(4) 0.7969(4) 0.038(2) Uani 1 1 d . . . . . C180 C 0.9575(4) 0.1477(4) 0.7625(4) 0.034(2) Uani 1 1 d . . . . . H117 H 0.9473 0.1281 0.7290 0.040 Uiso 1 1 calc R U . . . C181 C 1.0185(5) 0.1429(4) 0.7755(4) 0.056(3) Uani 1 1 d . . . . . H118 H 1.0498 0.1205 0.7511 0.068 Uiso 1 1 calc R U . . . C182 C 1.0342(4) 0.1713(4) 0.8250(5) 0.052(3) Uani 1 1 d . . . . . C183 C 0.9903(4) 0.2058(4) 0.8598(4) 0.047(2) Uani 1 1 d . . . . . H119 H 1.0014 0.2256 0.8928 0.056 Uiso 1 1 calc R U . . . C184 C 0.9277(5) 0.2109(4) 0.8449(4) 0.046(2) Uani 1 1 d . . . . . H120 H 0.8971 0.2353 0.8676 0.055 Uiso 1 1 calc R U . . . C185 C 0.7682(6) 0.2326(6) 0.3543(5) 0.087(4) Uani 1 1 d . . . . . H121 H 0.7681 0.2009 0.3281 0.105 Uiso 1 1 calc R U . . . C186 C 0.7566(6) 0.2127(5) 0.4199(5) 0.089(4) Uani 1 1 d . U . . . H122 H 0.7459 0.1705 0.4361 0.107 Uiso 1 1 calc R U . . . C187 C 0.7618(4) 0.2571(4) 0.4581(4) 0.038(2) Uani 1 1 d . . . . . C188 C 0.7769(6) 0.3148(5) 0.4300(4) 0.078(3) Uani 1 1 d . U . . . H123 H 0.7810 0.3478 0.4539 0.093 Uiso 1 1 calc R U . . . C189 C 0.7866(6) 0.3263(6) 0.3644(6) 0.102(4) Uani 1 1 d . U . . . H124 H 0.8006 0.3671 0.3459 0.122 Uiso 1 1 calc R U . . . C190 C 0.6943(6) 0.1798(5) 0.6162(4) 0.075(4) Uani 1 1 d . . . . . H125 H 0.6655 0.1460 0.6330 0.090 Uiso 1 1 calc R U . . . C191 C 0.7077(6) 0.1941(5) 0.5526(5) 0.089(4) Uani 1 1 d . U . . . H126 H 0.6888 0.1698 0.5272 0.106 Uiso 1 1 calc R U . . . C192 C 0.7474(4) 0.2420(4) 0.5261(3) 0.034(2) Uani 1 1 d . . . . . C193 C 0.7709(5) 0.2741(5) 0.5641(4) 0.077(4) Uani 1 1 d . . . . . H127 H 0.7974 0.3099 0.5481 0.093 Uiso 1 1 calc R U . . . C194 C 0.7570(6) 0.2557(5) 0.6276(4) 0.070(3) Uani 1 1 d . . . . . H128 H 0.7773 0.2788 0.6531 0.084 Uiso 1 1 calc R U . . . C199 C 0.7685(8) -0.1324(7) 0.4025(6) 0.117(5) Uani 1 1 d . . . . . H129 H 0.7753 -0.1004 0.3657 0.141 Uiso 1 1 calc R U . . . H130 H 0.7319 -0.1595 0.3996 0.141 Uiso 1 1 calc R U . . . C200 C 0.8262(8) -0.1701(7) 0.4035(8) 0.128(5) Uani 1 1 d . . . . . H131 H 0.8610 -0.1527 0.3699 0.153 Uiso 1 1 calc R U . . . H132 H 0.8172 -0.2136 0.3972 0.153 Uiso 1 1 calc R U . . . C201 C 0.8462(8) -0.1688(7) 0.4664(8) 0.127(5) Uani 1 1 d . . . . . H133 H 0.8881 -0.1475 0.4624 0.153 Uiso 1 1 calc R U . . . H134 H 0.8479 -0.2114 0.4885 0.153 Uiso 1 1 calc R U . . . C202 C 0.7919(11) -0.1313(10) 0.4991(7) 0.200(10) Uani 1 1 d . . . . . H135 H 0.7643 -0.1592 0.5320 0.240 Uiso 1 1 calc R U . . . H136 H 0.8100 -0.0983 0.5188 0.240 Uiso 1 1 calc R U . . . C203 C 0.6295(6) 0.1327(6) 0.3681(5) 0.096(4) Uani 1 1 d . . . . . H137 H 0.6041 0.1096 0.3443 0.115 Uiso 1 1 calc R U . . . H138 H 0.6437 0.1732 0.3434 0.115 Uiso 1 1 calc R U . . . O15 O 0.6848(4) 0.0961(4) 0.3827(4) 0.097(3) Uani 1 1 d . . . . . C205 C 0.6664(6) 0.0603(5) 0.4424(5) 0.084(4) Uani 1 1 d . . . . . H141 H 0.6942 0.0711 0.4714 0.101 Uiso 1 1 calc R U . . . H142 H 0.6700 0.0151 0.4388 0.101 Uiso 1 1 calc R U . . . C206 C 0.5980(6) 0.0764(6) 0.4655(5) 0.085(4) Uani 1 1 d . . . . . H143 H 0.5901 0.0778 0.5109 0.102 Uiso 1 1 calc R U . . . H144 H 0.5680 0.0458 0.4555 0.102 Uiso 1 1 calc R U . . . C207 C 0.5984(7) 0.3511(9) 0.6296(5) 0.141(7) Uani 1 1 d D . . . . H145 H 0.5639 0.3727 0.6547 0.169 Uiso 1 1 calc R U . . . H146 H 0.6086 0.3125 0.6548 0.169 Uiso 1 1 calc R U . . . C208 C 0.6517(7) 0.3891(7) 0.6122(7) 0.124(5) Uani 1 1 d D . . . . H147 H 0.6575 0.4135 0.6461 0.149 Uiso 1 1 calc R U . . . H148 H 0.6904 0.3642 0.6017 0.149 Uiso 1 1 calc R U . . . C209 C 0.6412(13) 0.4269(9) 0.5624(9) 0.242(13) Uani 1 1 d . . . . . H149 H 0.6820 0.4348 0.5329 0.290 Uiso 1 1 calc R U . . . H150 H 0.6258 0.4674 0.5754 0.290 Uiso 1 1 calc R U . . . C210 C 0.5941(10) 0.4005(9) 0.5310(8) 0.193(10) Uani 1 1 d . . . . . H151 H 0.6127 0.3965 0.4872 0.232 Uiso 1 1 calc R U . . . H152 H 0.5560 0.4270 0.5319 0.232 Uiso 1 1 calc R U . . . C211 C 0.7427(7) 0.4334(7) 1.0802(7) 0.112(5) Uani 1 1 d . . . . . H153 H 0.7686 0.4254 1.1135 0.135 Uiso 1 1 calc R U . . . H154 H 0.7672 0.4608 1.0448 0.135 Uiso 1 1 calc R U . . . C212 C 0.6790(8) 0.4605(7) 1.1037(6) 0.123(5) Uani 1 1 d . . . . . H155 H 0.6635 0.4436 1.1476 0.147 Uiso 1 1 calc R U . . . H156 H 0.6825 0.5065 1.1007 0.147 Uiso 1 1 calc R U . . . C213 C 0.6373(5) 0.4433(5) 1.0660(5) 0.075(3) Uani 1 1 d . . . . . H157 H 0.6247 0.4807 1.0406 0.090 Uiso 1 1 calc R U . . . H158 H 0.5982 0.4235 1.0921 0.090 Uiso 1 1 calc R U . . . C214 C 0.6690(9) 0.3995(6) 1.0256(6) 0.138(6) Uani 1 1 d . . . . . H159 H 0.6874 0.4210 0.9841 0.165 Uiso 1 1 calc R U . . . H160 H 0.6392 0.3661 1.0208 0.165 Uiso 1 1 calc R U . . . 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 0.0284(6) 0.0274(6) 0.0295(5) -0.0076(4) -0.0081(4) -0.0001(4) Zn2 0.0293(6) 0.0256(6) 0.0286(5) -0.0034(4) -0.0114(4) -0.0051(4) O1 0.062(5) 0.031(4) 0.102(5) -0.032(3) -0.048(4) 0.011(3) O2 0.041(5) 0.034(4) 0.092(5) -0.008(3) -0.024(4) 0.002(3) O3 0.028(4) 0.033(4) 0.112(5) -0.005(3) -0.014(4) 0.002(3) O4 0.030(5) 0.071(5) 0.108(6) -0.040(4) -0.010(4) -0.007(3) O5 0.050(5) 0.028(4) 0.148(7) -0.017(4) -0.059(4) 0.008(3) O6 0.033(4) 0.031(3) 0.086(4) -0.013(3) -0.027(3) 0.002(3) O7 0.028(4) 0.035(4) 0.082(4) -0.021(3) -0.009(3) 0.001(3) O8 0.045(5) 0.066(5) 0.120(6) -0.055(4) -0.045(4) 0.029(3) O10 0.126(8) 0.146(8) 0.073(6) -0.016(6) -0.013(6) 0.034(6) C215 0.071(9) 0.112(11) 0.125(11) -0.070(9) -0.048(8) 0.038(8) O12 0.205(14) 0.207(13) 0.160(11) -0.023(10) 0.002(10) -0.022(10) O13 0.28(2) 0.206(15) 0.292(19) 0.013(14) -0.152(17) -0.030(14) N1 0.025(5) 0.032(5) 0.029(4) -0.009(3) -0.008(3) 0.009(4) N2 0.033(5) 0.030(4) 0.041(4) -0.010(3) -0.010(4) -0.007(4) N3 0.020(5) 0.034(4) 0.028(4) -0.013(3) -0.002(3) -0.002(3) N4 0.023(4) 0.027(4) 0.050(4) -0.003(3) -0.025(3) -0.003(3) N5 0.037(5) 0.020(4) 0.027(4) -0.008(3) -0.012(3) -0.002(3) N6 0.019(4) 0.024(4) 0.023(3) 0.011(3) -0.014(3) -0.013(3) N7 0.031(5) 0.023(4) 0.024(4) -0.002(3) -0.009(3) 0.010(3) N8 0.023(4) 0.033(4) 0.027(3) -0.008(3) -0.011(3) -0.013(3) N9 0.052(5) 0.005(4) 0.029(4) 0.001(3) -0.007(3) -0.008(3) N10 0.041(5) 0.023(4) 0.029(4) 0.007(3) -0.016(4) -0.024(3) C1 0.030(6) 0.026(6) 0.034(5) -0.017(4) -0.009(4) 0.001(5) C2 0.027(6) 0.041(6) 0.025(5) -0.007(4) -0.002(4) -0.006(5) C3 0.031(6) 0.030(5) 0.030(5) -0.003(4) -0.023(4) 0.001(5) C4 0.037(6) 0.025(5) 0.007(4) -0.003(3) -0.001(4) -0.002(5) C5 0.038(6) 0.025(5) 0.037(5) -0.005(4) -0.016(5) 0.006(5) C6 0.038(6) 0.020(5) 0.023(4) -0.004(4) -0.001(4) -0.013(4) C7 0.043(6) 0.035(6) 0.037(5) -0.012(4) -0.008(5) 0.015(5) C8 0.030(6) 0.029(5) 0.033(5) -0.013(4) -0.006(4) -0.009(5) C9 0.030(6) 0.022(5) 0.048(5) -0.007(4) -0.007(5) -0.005(5) C10 0.034(6) 0.038(6) 0.034(5) 0.001(4) -0.008(4) -0.009(5) C11 0.019(6) 0.022(5) 0.022(4) -0.002(4) -0.002(4) 0.000(4) C12 0.027(5) 0.020(4) 0.033(4) 0.011(4) -0.010(4) -0.007(4) C13 0.032(6) 0.028(5) 0.013(4) -0.008(4) -0.014(4) -0.004(4) C14 0.020(5) 0.020(5) 0.042(5) 0.009(4) -0.012(4) -0.003(4) C15 0.026(6) 0.033(5) 0.020(4) 0.002(4) -0.012(4) -0.015(5) C16 0.023(6) 0.033(6) 0.032(5) -0.001(4) 0.000(4) 0.003(4) C17 0.032(6) 0.029(5) 0.044(5) -0.017(4) -0.018(4) 0.006(5) C18 0.028(6) 0.037(6) 0.050(6) -0.022(4) -0.018(5) 0.007(5) C19 0.027(6) 0.039(6) 0.022(5) -0.012(4) 0.002(4) 0.009(5) C20 0.021(6) 0.040(6) 0.038(5) -0.014(4) -0.004(4) 0.000(5) C21 0.025(6) 0.046(6) 0.041(6) 0.008(5) -0.007(5) 0.007(5) C22 0.042(7) 0.104(9) 0.060(7) 0.009(6) 0.007(6) -0.034(7) C23 0.079(13) 0.139(13) 0.130(13) 0.017(12) -0.022(11) -0.017(10) C24 0.056(11) 0.126(15) 0.164(19) 0.051(13) 0.029(12) -0.006(10) C25 0.110(13) 0.103(11) 0.075(9) 0.021(8) 0.049(10) 0.024(10) C26 0.093(10) 0.056(7) 0.052(7) 0.003(5) 0.010(7) 0.007(6) C27 0.045(6) 0.029(6) 0.047(6) -0.012(5) -0.014(5) 0.004(5) C28 0.054(6) 0.033(6) 0.026(5) -0.005(4) -0.015(5) 0.000(5) C29 0.095(9) 0.038(7) 0.060(6) 0.004(5) -0.032(6) -0.009(6) C30 0.129(12) 0.036(7) 0.197(15) 0.037(8) -0.086(12) -0.031(7) C31 0.123(12) 0.061(9) 0.152(12) 0.017(8) -0.098(10) -0.034(8) C32 0.081(9) 0.045(7) 0.103(8) 0.009(6) -0.054(7) -0.021(6) C33 0.034(6) 0.008(5) 0.043(5) -0.001(4) -0.001(4) 0.004(4) C34 0.027(6) 0.041(6) 0.060(6) -0.012(5) -0.028(5) 0.007(4) C35 0.050(7) 0.036(6) 0.066(6) -0.024(5) -0.032(5) 0.003(5) C36 0.046(6) 0.030(6) 0.060(6) -0.021(5) -0.021(5) -0.004(5) C37 0.039(6) 0.022(5) 0.051(6) -0.014(4) -0.015(5) 0.000(4) C38 0.035(6) 0.037(6) 0.053(6) -0.011(5) -0.011(5) 0.007(5) C39 0.035(6) 0.029(5) 0.047(6) -0.003(4) -0.009(5) -0.001(5) C40 0.063(7) 0.050(6) 0.048(6) -0.013(5) -0.016(5) 0.001(5) C41 0.097(10) 0.060(7) 0.055(7) -0.028(6) -0.013(6) 0.001(7) C42 0.102(11) 0.050(8) 0.107(11) -0.033(7) 0.003(9) 0.016(7) C43 0.072(8) 0.042(7) 0.079(8) -0.018(6) -0.027(7) 0.020(6) C44 0.051(6) 0.039(6) 0.054(6) -0.010(5) -0.004(5) 0.015(5) C45 0.033(7) 0.056(6) 0.046(6) -0.022(5) -0.012(5) -0.008(5) C46 0.058(8) 0.112(9) 0.049(7) 0.014(7) -0.007(6) -0.038(7) C47 0.097(12) 0.187(15) 0.042(7) -0.009(8) -0.014(8) -0.048(11) C48 0.080(10) 0.188(13) 0.058(8) -0.046(9) -0.004(8) -0.022(10) C49 0.035(8) 0.167(13) 0.078(9) -0.061(9) -0.003(7) 0.009(8) C50 0.036(7) 0.075(7) 0.084(8) -0.046(6) -0.008(7) 0.003(6) C51 0.046(7) 0.031(5) 0.038(5) -0.006(4) -0.008(5) -0.009(5) C52 0.040(7) 0.037(6) 0.081(7) -0.010(5) -0.013(6) 0.013(5) C53 0.027(7) 0.041(6) 0.068(6) -0.007(5) 0.001(5) -0.005(5) C54 0.012(5) 0.014(4) 0.045(5) -0.008(4) -0.011(4) 0.000(4) C55 0.036(7) 0.047(6) 0.036(5) -0.007(5) -0.020(5) 0.009(5) C56 0.039(7) 0.025(5) 0.051(6) -0.005(4) -0.019(5) 0.004(4) C57 0.028(5) 0.031(4) 0.033(5) -0.005(4) -0.014(4) -0.005(4) C58 0.052(7) 0.068(7) 0.063(7) 0.017(5) -0.031(6) -0.023(6) C59 0.053(8) 0.091(8) 0.078(8) 0.002(7) -0.037(7) -0.006(6) C60 0.049(8) 0.086(8) 0.049(7) -0.015(6) -0.030(6) 0.019(7) C61 0.050(7) 0.069(7) 0.040(6) 0.005(5) -0.018(6) -0.007(6) C62 0.042(6) 0.055(6) 0.036(6) -0.001(5) -0.010(5) -0.009(5) C63 0.044(6) 0.024(5) 0.062(7) 0.003(5) -0.042(6) -0.010(5) C64 0.102(9) 0.044(6) 0.059(6) -0.023(5) -0.026(6) -0.017(6) C65 0.135(13) 0.042(7) 0.078(9) 0.012(7) -0.065(9) -0.025(7) C66 0.159(14) 0.051(8) 0.053(8) -0.005(6) -0.060(9) 0.001(9) C67 0.104(10) 0.053(7) 0.065(7) -0.032(6) -0.024(7) 0.032(7) C68 0.066(8) 0.047(6) 0.036(5) -0.005(5) -0.001(5) 0.012(5) C69 0.024(6) 0.025(5) 0.030(5) 0.001(4) -0.011(4) -0.003(5) C70 0.045(7) 0.023(6) 0.050(6) -0.005(4) -0.019(5) 0.017(5) C71 0.023(6) 0.041(6) 0.053(6) -0.014(5) 0.003(5) -0.015(5) C72 0.037(7) 0.019(6) 0.066(6) 0.001(5) -0.031(6) 0.005(5) C73 0.027(6) 0.043(7) 0.058(6) -0.020(5) -0.002(5) 0.005(5) C74 0.034(6) 0.033(6) 0.035(5) -0.009(4) -0.009(4) -0.006(5) C75 0.039(7) 0.026(6) 0.041(6) 0.009(5) -0.020(5) -0.002(5) C76 0.070(9) 0.034(6) 0.059(7) 0.004(5) -0.043(7) 0.014(6) C77 0.054(8) 0.085(9) 0.070(7) -0.003(7) -0.023(6) -0.013(7) C78 0.083(11) 0.066(8) 0.102(10) 0.017(7) -0.036(8) -0.012(8) C79 0.077(10) 0.053(8) 0.104(9) -0.002(7) -0.057(8) 0.017(7) C80 0.062(8) 0.042(6) 0.056(6) 0.008(5) -0.036(5) -0.005(6) C81 0.053(8) 0.040(6) 0.051(6) -0.010(5) -0.027(6) -0.003(5) C82 0.043(7) 0.136(10) 0.064(7) -0.038(7) -0.026(6) 0.039(7) C83 0.042(8) 0.145(11) 0.108(9) -0.076(8) -0.041(8) 0.035(7) C84 0.052(9) 0.108(9) 0.110(10) -0.043(8) -0.063(7) 0.030(7) C85 0.052(7) 0.061(6) 0.062(7) -0.015(5) -0.031(6) 0.006(5) C86 0.038(7) 0.048(6) 0.049(6) -0.015(4) -0.014(5) 0.015(5) C87 0.038(6) 0.028(5) 0.043(5) -0.018(4) -0.011(5) 0.006(4) C88 0.033(7) 0.051(6) 0.078(7) -0.028(5) -0.022(6) 0.008(5) C89 0.035(7) 0.058(7) 0.093(8) -0.046(6) -0.016(6) 0.002(5) C90 0.024(6) 0.032(5) 0.087(8) -0.012(5) -0.004(6) 0.006(5) C91 0.008(5) 0.043(5) 0.073(6) -0.023(5) -0.009(5) 0.007(4) C92 0.050(7) 0.027(5) 0.052(6) -0.010(4) -0.023(5) 0.008(5) C93 0.025(6) 0.034(6) 0.018(4) -0.011(4) -0.010(4) 0.003(5) C94 0.050(7) 0.037(6) 0.034(5) -0.011(4) -0.009(5) -0.029(6) C95 0.037(6) 0.031(6) 0.031(5) -0.009(4) -0.015(4) 0.011(5) C96 0.016(6) 0.031(6) 0.020(4) -0.017(4) -0.005(4) 0.007(4) C97 0.047(7) 0.031(5) 0.026(5) -0.006(4) -0.023(4) -0.003(5) C98 0.025(5) 0.025(4) 0.028(4) -0.006(3) -0.017(4) -0.002(4) C99 0.027(5) 0.025(4) 0.027(4) 0.001(4) -0.019(4) -0.007(4) C100 0.036(6) 0.027(5) 0.018(4) -0.002(4) 0.002(4) 0.004(5) C101 0.038(6) 0.015(5) 0.026(5) 0.008(4) -0.013(4) -0.004(4) C102 0.033(6) 0.025(5) 0.038(5) 0.010(4) -0.017(4) -0.012(5) C103 0.035(6) 0.017(5) 0.025(5) -0.005(4) -0.007(4) 0.000(4) C104 0.029(6) 0.032(5) 0.033(5) -0.004(4) -0.004(4) -0.006(5) C105 0.028(6) 0.023(5) 0.038(5) -0.002(4) -0.011(4) -0.013(5) C106 0.041(6) 0.030(5) 0.014(4) 0.006(4) -0.002(4) -0.009(5) C107 0.043(6) 0.021(5) 0.020(4) 0.004(4) -0.006(4) 0.007(5) C108 0.033(6) 0.033(6) 0.030(5) -0.009(4) -0.003(4) -0.016(5) C109 0.038(6) 0.029(5) 0.020(4) -0.005(4) -0.015(4) 0.008(5) C110 0.036(6) 0.029(5) 0.016(4) 0.001(4) -0.010(4) 0.011(5) C111 0.034(6) 0.031(6) 0.031(5) -0.017(4) 0.001(4) 0.001(5) C112 0.023(6) 0.038(6) 0.029(5) -0.024(4) -0.001(4) -0.001(5) C113 0.037(7) 0.047(6) 0.029(5) -0.009(4) 0.003(5) -0.008(5) C114 0.045(7) 0.091(7) 0.053(6) -0.026(6) 0.021(5) -0.028(6) C115 0.056(9) 0.134(11) 0.114(10) -0.065(9) -0.001(9) -0.019(8) C116 0.047(8) 0.099(9) 0.082(9) -0.029(7) 0.013(7) 0.008(7) C117 0.037(8) 0.084(8) 0.131(11) -0.048(8) 0.008(8) -0.029(6) C118 0.043(7) 0.039(6) 0.073(7) -0.027(5) -0.001(6) -0.010(5) C119 0.039(6) 0.031(6) 0.046(6) -0.011(5) -0.016(5) -0.004(5) C120 0.062(7) 0.041(6) 0.059(7) 0.009(5) -0.005(6) -0.025(5) C121 0.079(9) 0.091(9) 0.068(7) 0.032(7) -0.001(7) -0.017(8) C122 0.104(11) 0.037(7) 0.128(12) 0.020(7) -0.024(9) -0.016(7) C123 0.079(9) 0.035(7) 0.115(10) 0.005(7) -0.002(8) -0.022(6) C124 0.065(8) 0.053(7) 0.077(7) -0.016(6) -0.026(6) -0.011(6) C125 0.032(6) 0.029(5) 0.036(5) -0.001(4) -0.015(4) -0.005(4) C126 0.044(6) 0.020(5) 0.042(5) 0.013(4) -0.010(5) -0.015(4) C127 0.029(6) 0.040(7) 0.091(7) -0.003(5) -0.025(5) 0.003(5) C128 0.030(5) 0.034(5) 0.080(6) -0.013(5) -0.019(5) -0.010(4) C129 0.029(6) 0.046(6) 0.049(6) -0.005(5) -0.016(5) 0.002(5) C130 0.040(6) 0.023(5) 0.046(5) -0.013(4) -0.007(5) 0.011(4) C131 0.021(5) 0.026(5) 0.055(6) -0.009(4) -0.011(5) 0.001(4) C132 0.038(7) 0.026(6) 0.082(7) -0.006(5) 0.004(5) -0.016(5) C133 0.056(7) 0.049(7) 0.073(7) -0.015(6) -0.008(6) 0.000(6) C134 0.067(9) 0.032(7) 0.115(11) -0.023(7) 0.016(8) -0.006(6) C135 0.086(9) 0.062(7) 0.058(7) -0.023(6) -0.017(6) -0.029(7) C136 0.051(6) 0.035(6) 0.048(6) -0.021(5) -0.008(5) -0.006(5) C137 0.039(6) 0.028(5) 0.034(5) -0.006(4) -0.008(5) -0.006(5) C138 0.043(7) 0.028(5) 0.042(5) 0.002(4) -0.014(5) 0.004(5) C139 0.037(7) 0.055(6) 0.038(6) -0.007(5) -0.014(5) 0.016(5) C140 0.053(7) 0.063(7) 0.032(6) 0.002(5) 0.005(5) 0.005(6) C141 0.051(8) 0.066(7) 0.037(6) 0.004(5) -0.007(6) 0.001(6) C142 0.039(7) 0.052(6) 0.047(6) 0.011(5) -0.009(5) -0.008(5) C143 0.040(6) 0.035(5) 0.035(5) -0.002(4) -0.024(5) -0.007(5) C144 0.046(7) 0.031(5) 0.042(5) -0.011(4) -0.020(5) -0.007(4) C145 0.035(6) 0.041(6) 0.031(5) 0.000(4) -0.012(5) 0.005(5) C146 0.021(6) 0.031(6) 0.080(7) -0.020(5) -0.024(6) 0.011(5) C147 0.044(7) 0.014(5) 0.067(6) -0.001(5) -0.017(5) -0.010(4) C148 0.026(6) 0.029(5) 0.084(7) -0.013(5) -0.019(5) -0.004(5) C149 0.022(6) 0.043(6) 0.040(6) -0.010(5) -0.013(4) -0.006(5) C150 0.057(7) 0.054(6) 0.039(6) -0.006(5) -0.034(5) 0.008(5) C151 0.073(9) 0.105(9) 0.040(7) -0.014(6) -0.005(7) 0.023(8) C152 0.054(10) 0.207(15) 0.038(8) -0.029(9) -0.004(7) 0.022(10) C153 0.048(9) 0.205(15) 0.071(9) -0.070(10) 0.010(7) -0.046(9) C154 0.055(7) 0.092(8) 0.045(6) -0.010(5) -0.033(6) -0.010(6) C155 0.045(6) 0.034(6) 0.025(5) 0.000(4) -0.007(5) -0.018(5) C156 0.061(8) 0.046(6) 0.060(7) -0.019(5) -0.032(6) -0.005(5) C157 0.094(9) 0.069(8) 0.047(6) -0.030(6) -0.027(6) 0.026(7) C158 0.116(10) 0.054(7) 0.065(7) -0.040(6) -0.052(7) 0.001(7) C159 0.117(11) 0.032(6) 0.075(8) -0.002(6) -0.057(8) -0.010(6) C160 0.060(7) 0.048(6) 0.049(6) -0.013(5) -0.026(5) -0.001(6) C161 0.040(6) 0.032(6) 0.027(5) -0.004(4) -0.006(5) -0.006(5) C162 0.034(6) 0.044(6) 0.040(5) -0.001(4) -0.014(5) -0.008(5) C163 0.027(6) 0.037(6) 0.043(5) -0.022(4) -0.009(4) 0.004(5) C164 0.029(6) 0.041(6) 0.052(6) -0.019(5) -0.021(5) 0.006(5) C165 0.035(7) 0.019(5) 0.068(6) -0.002(4) -0.020(5) -0.005(4) C166 0.028(6) 0.043(6) 0.028(5) 0.001(4) -0.009(4) 0.011(5) C167 0.057(7) 0.021(5) 0.034(5) 0.003(4) -0.016(5) 0.008(5) C168 0.036(6) 0.048(7) 0.041(5) -0.001(5) -0.001(4) 0.005(5) C169 0.072(8) 0.037(7) 0.051(6) 0.015(5) -0.007(6) 0.005(5) C170 0.112(10) 0.027(6) 0.065(7) 0.009(5) -0.007(7) -0.018(7) C171 0.097(9) 0.036(7) 0.050(6) 0.016(5) 0.013(6) -0.005(6) C172 0.053(7) 0.055(7) 0.044(6) -0.001(5) 0.004(6) 0.010(5) C173 0.042(7) 0.032(5) 0.067(7) -0.003(5) -0.019(5) 0.010(5) C174 0.034(6) 0.070(7) 0.046(6) -0.003(5) -0.018(5) 0.003(5) C175 0.056(8) 0.040(6) 0.056(7) -0.001(5) -0.013(6) -0.001(5) C176 0.041(7) 0.092(8) 0.073(8) -0.018(7) -0.014(6) 0.020(6) C177 0.076(8) 0.093(8) 0.045(6) -0.004(6) -0.043(6) 0.007(7) C178 0.069(8) 0.062(6) 0.026(5) -0.011(5) -0.016(5) 0.013(5) C179 0.032(6) 0.033(5) 0.052(6) -0.016(5) -0.004(5) 0.003(5) C180 0.017(6) 0.048(6) 0.043(5) -0.018(4) -0.018(4) 0.000(4) C181 0.055(8) 0.038(6) 0.082(7) -0.038(5) -0.009(6) 0.025(5) C182 0.025(6) 0.038(6) 0.101(8) -0.026(6) -0.025(6) 0.018(5) C183 0.027(6) 0.048(6) 0.078(7) -0.026(5) -0.030(5) 0.010(5) C184 0.054(7) 0.037(5) 0.051(6) -0.015(5) -0.012(5) 0.005(5) C185 0.116(11) 0.080(10) 0.066(9) -0.036(7) 0.001(7) -0.010(8) C186 0.129(10) 0.080(8) 0.048(7) 0.001(6) 0.006(6) -0.025(7) C187 0.073(7) 0.018(5) 0.025(5) -0.003(4) -0.015(5) -0.018(4) C188 0.118(8) 0.093(7) 0.023(5) -0.010(5) -0.015(5) -0.018(6) C189 0.105(5) 0.101(5) 0.099(5) -0.008(3) -0.021(3) -0.004(3) C190 0.124(10) 0.067(7) 0.028(6) -0.003(5) 0.005(6) -0.042(7) C191 0.115(8) 0.082(7) 0.070(7) -0.011(6) -0.019(6) -0.016(6) C192 0.047(6) 0.029(5) 0.024(5) -0.006(4) 0.006(4) -0.017(4) C193 0.120(10) 0.079(8) 0.034(7) -0.003(6) -0.017(6) -0.064(7) C194 0.103(10) 0.085(8) 0.031(7) -0.028(6) -0.019(6) -0.019(7) C199 0.150(15) 0.125(12) 0.087(10) -0.051(9) -0.022(9) 0.024(11) C200 0.125(14) 0.111(11) 0.171(16) -0.061(10) -0.057(12) 0.030(10) C201 0.121(14) 0.119(12) 0.147(14) 0.010(10) -0.055(12) -0.019(10) C202 0.26(3) 0.27(2) 0.095(12) -0.061(14) -0.078(15) 0.14(2) C203 0.094(11) 0.129(11) 0.073(9) -0.007(8) -0.042(8) 0.012(9) O15 0.118(8) 0.108(6) 0.074(6) -0.014(5) -0.036(5) 0.009(6) C205 0.101(11) 0.079(8) 0.072(8) -0.002(7) -0.022(7) -0.018(8) C206 0.080(10) 0.100(10) 0.084(8) -0.026(7) -0.031(7) 0.024(8) C207 0.100(12) 0.27(2) 0.043(8) 0.020(10) -0.022(8) -0.070(13) C208 0.158(17) 0.114(12) 0.112(12) -0.030(10) -0.047(12) -0.017(11) C209 0.39(4) 0.20(2) 0.171(18) 0.079(16) -0.21(2) -0.07(2) C210 0.22(2) 0.23(2) 0.128(14) 0.103(14) -0.105(14) -0.108(17) C211 0.085(11) 0.125(12) 0.128(12) -0.051(9) 0.002(9) -0.036(9) C212 0.136(14) 0.155(13) 0.079(9) 0.036(9) -0.061(11) -0.033(12) C213 0.079(9) 0.083(8) 0.072(8) -0.006(7) -0.042(7) 0.007(7) C214 0.26(2) 0.077(9) 0.107(11) -0.024(8) -0.115(13) 0.034(11) _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 N1 2.043(6) . ? Zn1 N4 2.060(6) . ? Zn1 N3 2.070(6) . ? Zn1 N2 2.085(6) . ? Zn1 N9 2.106(6) . ? Zn2 N6 2.023(6) . ? Zn2 N8 2.042(6) . ? Zn2 N7 2.067(6) . ? Zn2 N5 2.080(6) . ? Zn2 N10 2.157(6) . ? O1 C36 1.372(9) . ? O2 C54 1.392(9) . ? O3 C72 1.415(9) . ? O4 C90 1.385(10) . ? O5 C128 1.387(9) . ? O6 C146 1.367(9) . ? O7 C164 1.369(9) . ? O8 C182 1.403(10) . ? O10 C199 1.373(13) . ? O10 C202 1.410(17) . ? C215 C203 1.495(15) . ? C215 C206 1.567(15) . ? O12 C210 1.567(17) . ? O12 C207 1.572(16) . ? O13 C211 1.509(17) . ? O13 C214 1.527(18) . ? N1 C1 1.358(9) . ? N1 C4 1.369(9) . ? N2 C9 1.366(9) . ? N2 C6 1.385(9) . ? N3 C11 1.361(9) . ? N3 C14 1.381(9) . ? N4 C19 1.348(10) . ? N4 C16 1.375(9) . ? N5 C93 1.363(9) . ? N5 C96 1.370(9) . ? N6 C101 1.377(9) . ? N6 C98 1.407(9) . ? N7 C106 1.366(9) . ? N7 C103 1.370(9) . ? N8 C108 1.360(9) . ? N8 C111 1.384(10) . ? N9 C185 1.238(12) . ? N9 C189 1.275(13) . ? N10 C194 1.287(11) . ? N10 C190 1.334(11) . ? C1 C20 1.398(10) . ? C1 C2 1.440(10) . ? C2 C3 1.386(10) . ? C2 C21 1.490(11) . ? C3 C4 1.435(10) . ? C3 C27 1.475(11) . ? C4 C5 1.424(10) . ? C5 C6 1.420(11) . ? C5 C33 1.482(10) . ? C6 C7 1.454(11) . ? C7 C8 1.372(11) . ? C7 C39 1.483(11) . ? C8 C9 1.471(10) . ? C8 C45 1.477(11) . ? C9 C10 1.426(11) . ? C10 C11 1.407(10) . ? C10 C51 1.484(11) . ? C11 C12 1.447(10) . ? C12 C13 1.358(10) . ? C12 C57 1.514(11) . ? C13 C14 1.458(10) . ? C13 C63 1.505(11) . ? C14 C15 1.399(10) . ? C15 C16 1.435(10) . ? C15 C69 1.483(10) . ? C16 C17 1.479(11) . ? C17 C18 1.355(10) . ? C17 C75 1.471(11) . ? C18 C19 1.466(10) . ? C18 C81 1.512(11) . ? C19 C20 1.434(10) . ? C20 C87 1.485(11) . ? C21 C22 1.374(12) . ? C21 C26 1.390(12) . ? C22 C23 1.384(17) . ? C23 C24 1.37(2) . ? C24 C25 1.39(2) . ? C25 C26 1.438(17) . ? C27 C28 1.370(11) . ? C27 C32 1.383(11) . ? C28 C29 1.384(11) . ? C29 C30 1.379(14) . ? C30 C31 1.361(15) . ? C31 C32 1.422(13) . ? C33 C38 1.375(10) . ? C33 C34 1.450(10) . ? C34 C35 1.365(10) . ? C35 C36 1.417(11) . ? C36 C37 1.347(11) . ? C37 C38 1.415(10) . ? C39 C40 1.377(11) . ? C39 C44 1.396(11) . ? C40 C41 1.431(12) . ? C41 C42 1.382(15) . ? C42 C43 1.313(14) . ? C43 C44 1.382(12) . ? C45 C50 1.377(12) . ? C45 C46 1.400(12) . ? C46 C47 1.412(15) . ? C47 C48 1.387(18) . ? C48 C49 1.393(17) . ? C49 C50 1.403(14) . ? C51 C52 1.386(11) . ? C51 C56 1.388(11) . ? C52 C53 1.402(12) . ? C53 C54 1.398(11) . ? C54 C55 1.308(10) . ? C55 C56 1.400(11) . ? C57 C58 1.332(11) . ? C57 C62 1.385(10) . ? C58 C59 1.388(12) . ? C59 C60 1.366(13) . ? C60 C61 1.339(12) . ? C61 C62 1.387(12) . ? C63 C64 1.379(12) . ? C63 C68 1.402(12) . ? C64 C65 1.413(13) . ? C65 C66 1.376(16) . ? C66 C67 1.378(15) . ? C67 C68 1.356(12) . ? C69 C70 1.378(10) . ? C69 C74 1.380(10) . ? C70 C71 1.399(10) . ? C71 C72 1.372(11) . ? C72 C73 1.381(11) . ? C73 C74 1.402(10) . ? C75 C76 1.335(12) . ? C75 C80 1.393(12) . ? C76 C77 1.357(12) . ? C77 C78 1.407(15) . ? C78 C79 1.356(15) . ? C79 C80 1.409(12) . ? C81 C86 1.411(12) . ? C81 C82 1.413(12) . ? C82 C83 1.385(13) . ? C83 C84 1.336(14) . ? C84 C85 1.409(13) . ? C85 C86 1.376(11) . ? C87 C88 1.399(11) . ? C87 C92 1.411(11) . ? C88 C89 1.357(12) . ? C89 C90 1.402(12) . ? C90 C91 1.367(11) . ? C91 C92 1.367(11) . ? C93 C112 1.407(10) . ? C93 C94 1.438(10) . ? C94 C95 1.383(11) . ? C94 C113 1.528(12) . ? C95 C96 1.473(11) . ? C95 C119 1.476(11) . ? C96 C97 1.395(10) . ? C97 C98 1.420(11) . ? C97 C125 1.519(10) . ? C98 C99 1.463(10) . ? C99 C100 1.356(10) . ? C99 C131 1.495(10) . ? C100 C101 1.435(10) . ? C100 C137 1.542(11) . ? C101 C102 1.450(10) . ? C102 C103 1.370(10) . ? C102 C143 1.505(11) . ? C103 C104 1.491(10) . ? C104 C105 1.366(10) . ? C104 C149 1.491(11) . ? C105 C106 1.458(10) . ? C105 C155 1.476(11) . ? C106 C107 1.415(11) . ? C107 C108 1.388(11) . ? C107 C161 1.512(10) . ? C108 C109 1.510(11) . ? C109 C110 1.368(10) . ? C109 C167 1.447(10) . ? C110 C173 1.460(11) . ? C110 C111 1.472(10) . ? C111 C112 1.409(10) . ? C112 C179 1.471(11) . ? C113 C114 1.347(11) . ? C113 C118 1.391(12) . ? C114 C115 1.367(14) . ? C115 C116 1.362(14) . ? C116 C117 1.343(14) . ? C117 C118 1.378(13) . ? C119 C120 1.376(11) . ? C119 C124 1.394(12) . ? C120 C121 1.409(12) . ? C121 C122 1.375(15) . ? C122 C123 1.363(15) . ? C123 C124 1.389(13) . ? C125 C126 1.351(10) . ? C125 C130 1.377(10) . ? C126 C127 1.377(11) . ? C127 C128 1.382(11) . ? C128 C129 1.402(11) . ? C129 C130 1.402(10) . ? C131 C136 1.377(10) . ? C131 C132 1.398(11) . ? C132 C133 1.350(12) . ? C133 C134 1.363(14) . ? C134 C135 1.378(14) . ? C135 C136 1.426(12) . ? C137 C142 1.366(11) . ? C137 C138 1.373(11) . ? C138 C139 1.407(11) . ? C139 C140 1.376(11) . ? C140 C141 1.370(12) . ? C141 C142 1.376(12) . ? C143 C144 1.409(10) . ? C143 C148 1.419(11) . ? C144 C145 1.377(11) . ? C145 C146 1.411(11) . ? C146 C147 1.343(11) . ? C147 C148 1.390(11) . ? C149 C154 1.362(11) . ? C149 C150 1.379(11) . ? C150 C151 1.377(13) . ? C151 C152 1.415(16) . ? C152 C153 1.318(17) . ? C153 C154 1.435(15) . ? C155 C160 1.387(11) . ? C155 C156 1.396(12) . ? C156 C157 1.414(12) . ? C157 C158 1.369(14) . ? C158 C159 1.413(15) . ? C159 C160 1.366(12) . ? C161 C166 1.398(10) . ? C161 C162 1.428(11) . ? C162 C163 1.391(10) . ? C163 C164 1.370(11) . ? C164 C165 1.406(11) . ? C165 C166 1.355(10) . ? C167 C172 1.374(12) . ? C167 C168 1.410(11) . ? C168 C169 1.370(11) . ? C169 C170 1.385(13) . ? C170 C171 1.378(13) . ? C171 C172 1.363(11) . ? C173 C178 1.397(11) . ? C173 C174 1.412(12) . ? C174 C175 1.368(12) . ? C175 C176 1.360(12) . ? C176 C177 1.391(13) . ? C177 C178 1.415(12) . ? C179 C180 1.389(11) . ? C179 C184 1.411(11) . ? C180 C181 1.377(11) . ? C181 C182 1.402(12) . ? C182 C183 1.378(12) . ? C183 C184 1.425(11) . ? C185 C186 1.435(14) . ? C186 C187 1.367(12) . ? C187 C188 1.336(11) . ? C187 C192 1.471(11) . ? C188 C189 1.415(14) . ? C190 C191 1.376(13) . ? C191 C192 1.346(12) . ? C192 C193 1.311(11) . ? C193 C194 1.389(12) . ? C199 C200 1.472(17) . ? C200 C201 1.521(17) . ? C201 C202 1.53(2) . ? C203 O15 1.474(13) . ? O15 C205 1.435(12) . ? C205 C206 1.508(14) . ? C207 C208 1.371(5) . ? C208 C209 1.336(17) . ? C209 C210 1.46(2) . ? C211 C212 1.504(18) . ? C212 C213 1.394(14) . ? C213 C214 1.460(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Zn1 N4 88.9(3) . . ? N1 Zn1 N3 161.1(2) . . ? N4 Zn1 N3 88.5(2) . . ? N1 Zn1 N2 88.8(3) . . ? N4 Zn1 N2 167.3(2) . . ? N3 Zn1 N2 89.6(3) . . ? N1 Zn1 N9 98.9(2) . . ? N4 Zn1 N9 96.4(2) . . ? N3 Zn1 N9 99.9(2) . . ? N2 Zn1 N9 96.3(2) . . ? N6 Zn2 N8 160.8(2) . . ? N6 Zn2 N7 89.8(2) . . ? N8 Zn2 N7 89.0(2) . . ? N6 Zn2 N5 88.5(2) . . ? N8 Zn2 N5 88.2(3) . . ? N7 Zn2 N5 166.5(2) . . ? N6 Zn2 N10 100.2(2) . . ? N8 Zn2 N10 99.0(2) . . ? N7 Zn2 N10 96.3(2) . . ? N5 Zn2 N10 97.2(2) . . ? C199 O10 C202 109.4(11) . . ? C203 C215 C206 98.7(9) . . ? C210 O12 C207 95.2(11) . . ? C211 O13 C214 98.8(12) . . ? C1 N1 C4 106.6(6) . . ? C1 N1 Zn1 127.6(5) . . ? C4 N1 Zn1 124.8(5) . . ? C9 N2 C6 106.9(6) . . ? C9 N2 Zn1 121.0(5) . . ? C6 N2 Zn1 121.7(5) . . ? C11 N3 C14 108.0(6) . . ? C11 N3 Zn1 124.5(5) . . ? C14 N3 Zn1 125.8(5) . . ? C19 N4 C16 108.2(6) . . ? C19 N4 Zn1 120.0(5) . . ? C16 N4 Zn1 119.3(5) . . ? C93 N5 C96 108.6(6) . . ? C93 N5 Zn2 119.9(5) . . ? C96 N5 Zn2 119.7(5) . . ? C101 N6 C98 105.1(6) . . ? C101 N6 Zn2 125.8(5) . . ? C98 N6 Zn2 126.8(5) . . ? C106 N7 C103 107.7(6) . . ? C106 N7 Zn2 122.2(5) . . ? C103 N7 Zn2 121.1(5) . . ? C108 N8 C111 107.0(6) . . ? C108 N8 Zn2 123.4(5) . . ? C111 N8 Zn2 127.5(5) . . ? C185 N9 C189 114.0(9) . . ? C185 N9 Zn1 121.1(6) . . ? C189 N9 Zn1 124.9(7) . . ? C194 N10 C190 112.6(7) . . ? C194 N10 Zn2 124.3(5) . . ? C190 N10 Zn2 122.7(6) . . ? N1 C1 C20 122.4(7) . . ? N1 C1 C2 110.4(7) . . ? C20 C1 C2 126.8(8) . . ? C3 C2 C1 106.3(7) . . ? C3 C2 C21 123.3(7) . . ? C1 C2 C21 129.6(8) . . ? C2 C3 C4 106.0(7) . . ? C2 C3 C27 126.7(8) . . ? C4 C3 C27 125.6(8) . . ? N1 C4 C5 124.7(7) . . ? N1 C4 C3 110.4(7) . . ? C5 C4 C3 124.4(7) . . ? C6 C5 C4 123.7(7) . . ? C6 C5 C33 119.2(7) . . ? C4 C5 C33 116.9(7) . . ? N2 C6 C5 121.7(7) . . ? N2 C6 C7 109.0(6) . . ? C5 C6 C7 129.3(7) . . ? C8 C7 C6 108.0(7) . . ? C8 C7 C39 123.3(8) . . ? C6 C7 C39 128.5(8) . . ? C7 C8 C9 105.3(7) . . ? C7 C8 C45 125.1(7) . . ? C9 C8 C45 127.7(7) . . ? N2 C9 C10 122.9(7) . . ? N2 C9 C8 110.5(6) . . ? C10 C9 C8 126.6(8) . . ? C11 C10 C9 124.2(8) . . ? C11 C10 C51 121.0(7) . . ? C9 C10 C51 114.8(7) . . ? N3 C11 C10 124.5(7) . . ? N3 C11 C12 109.6(6) . . ? C10 C11 C12 125.8(7) . . ? C13 C12 C11 106.3(6) . . ? C13 C12 C57 126.0(7) . . ? C11 C12 C57 126.7(7) . . ? C12 C13 C14 108.2(6) . . ? C12 C13 C63 126.5(7) . . ? C14 C13 C63 124.6(7) . . ? N3 C14 C15 122.4(7) . . ? N3 C14 C13 107.4(6) . . ? C15 C14 C13 130.1(7) . . ? C14 C15 C16 123.8(7) . . ? C14 C15 C69 118.1(6) . . ? C16 C15 C69 118.0(7) . . ? N4 C16 C15 122.6(7) . . ? N4 C16 C17 108.7(6) . . ? C15 C16 C17 128.7(7) . . ? C18 C17 C75 125.4(7) . . ? C18 C17 C16 105.5(7) . . ? C75 C17 C16 127.5(7) . . ? C17 C18 C19 108.1(7) . . ? C17 C18 C81 125.7(7) . . ? C19 C18 C81 124.9(7) . . ? N4 C19 C20 125.4(7) . . ? N4 C19 C18 108.6(7) . . ? C20 C19 C18 125.7(7) . . ? C1 C20 C19 122.8(7) . . ? C1 C20 C87 120.8(7) . . ? C19 C20 C87 116.4(7) . . ? C22 C21 C26 117.5(9) . . ? C22 C21 C2 120.6(8) . . ? C26 C21 C2 121.8(9) . . ? C21 C22 C23 126.1(11) . . ? C24 C23 C22 114.8(15) . . ? C23 C24 C25 124.1(15) . . ? C24 C25 C26 117.9(13) . . ? C21 C26 C25 119.4(11) . . ? C28 C27 C32 118.7(8) . . ? C28 C27 C3 119.9(7) . . ? C32 C27 C3 121.2(8) . . ? C27 C28 C29 123.0(8) . . ? C30 C29 C28 118.2(9) . . ? C31 C30 C29 120.7(10) . . ? C30 C31 C32 120.5(10) . . ? C27 C32 C31 118.8(9) . . ? C38 C33 C34 118.6(7) . . ? C38 C33 C5 123.3(7) . . ? C34 C33 C5 118.1(7) . . ? C35 C34 C33 118.9(7) . . ? C34 C35 C36 121.3(8) . . ? C37 C36 O1 124.3(8) . . ? C37 C36 C35 119.9(7) . . ? O1 C36 C35 115.8(7) . . ? C36 C37 C38 120.2(8) . . ? C33 C38 C37 121.0(8) . . ? C40 C39 C44 119.1(8) . . ? C40 C39 C7 121.5(8) . . ? C44 C39 C7 119.2(8) . . ? C39 C40 C41 120.2(9) . . ? C42 C41 C40 116.2(10) . . ? C43 C42 C41 124.4(10) . . ? C42 C43 C44 119.6(10) . . ? C43 C44 C39 120.3(9) . . ? C50 C45 C46 118.0(9) . . ? C50 C45 C8 124.8(9) . . ? C46 C45 C8 116.8(9) . . ? C45 C46 C47 120.8(12) . . ? C48 C47 C46 119.8(13) . . ? C47 C48 C49 119.9(13) . . ? C48 C49 C50 119.2(12) . . ? C45 C50 C49 122.2(11) . . ? C52 C51 C56 117.1(8) . . ? C52 C51 C10 120.8(8) . . ? C56 C51 C10 122.0(8) . . ? C51 C52 C53 122.6(8) . . ? C54 C53 C52 117.1(8) . . ? C55 C54 O2 124.9(7) . . ? C55 C54 C53 121.2(8) . . ? O2 C54 C53 113.9(7) . . ? C54 C55 C56 122.1(8) . . ? C51 C56 C55 119.8(8) . . ? C58 C57 C62 118.0(8) . . ? C58 C57 C12 126.0(7) . . ? C62 C57 C12 116.0(7) . . ? C57 C58 C59 121.0(9) . . ? C60 C59 C58 120.5(10) . . ? C61 C60 C59 119.6(9) . . ? C60 C61 C62 119.5(8) . . ? C57 C62 C61 121.4(8) . . ? C64 C63 C68 117.5(8) . . ? C64 C63 C13 120.2(9) . . ? C68 C63 C13 122.1(8) . . ? C63 C64 C65 120.4(10) . . ? C66 C65 C64 120.5(11) . . ? C65 C66 C67 118.6(11) . . ? C68 C67 C66 121.3(11) . . ? C67 C68 C63 121.6(10) . . ? C70 C69 C74 117.8(7) . . ? C70 C69 C15 119.5(7) . . ? C74 C69 C15 122.6(7) . . ? C69 C70 C71 122.4(8) . . ? C72 C71 C70 118.1(8) . . ? C71 C72 C73 121.5(7) . . ? C71 C72 O3 116.8(8) . . ? C73 C72 O3 121.6(8) . . ? C72 C73 C74 118.7(8) . . ? C69 C74 C73 121.4(8) . . ? C76 C75 C80 118.4(8) . . ? C76 C75 C17 122.8(9) . . ? C80 C75 C17 118.7(8) . . ? C75 C76 C77 123.0(10) . . ? C76 C77 C78 118.7(10) . . ? C79 C78 C77 121.0(11) . . ? C78 C79 C80 117.7(11) . . ? C75 C80 C79 121.2(10) . . ? C86 C81 C82 118.8(8) . . ? C86 C81 C18 125.7(8) . . ? C82 C81 C18 115.5(9) . . ? C83 C82 C81 119.1(10) . . ? C84 C83 C82 120.0(10) . . ? C83 C84 C85 124.1(9) . . ? C86 C85 C84 116.1(9) . . ? C85 C86 C81 121.9(8) . . ? C88 C87 C92 115.9(8) . . ? C88 C87 C20 121.9(7) . . ? C92 C87 C20 122.1(7) . . ? C89 C88 C87 123.2(9) . . ? C88 C89 C90 118.0(8) . . ? C91 C90 O4 121.8(8) . . ? C91 C90 C89 121.7(8) . . ? O4 C90 C89 116.5(9) . . ? C92 C91 C90 118.8(8) . . ? C91 C92 C87 122.4(8) . . ? N5 C93 C112 123.7(7) . . ? N5 C93 C94 108.8(7) . . ? C112 C93 C94 127.4(8) . . ? C95 C94 C93 108.2(8) . . ? C95 C94 C113 127.2(7) . . ? C93 C94 C113 122.6(8) . . ? C94 C95 C96 105.2(7) . . ? C94 C95 C119 123.6(8) . . ? C96 C95 C119 129.9(8) . . ? N5 C96 C97 123.6(7) . . ? N5 C96 C95 108.8(6) . . ? C97 C96 C95 127.6(7) . . ? C96 C97 C98 123.8(7) . . ? C96 C97 C125 117.6(7) . . ? C98 C97 C125 118.6(7) . . ? N6 C98 C97 121.1(7) . . ? N6 C98 C99 109.1(6) . . ? C97 C98 C99 129.5(7) . . ? C100 C99 C98 107.1(6) . . ? C100 C99 C131 123.8(7) . . ? C98 C99 C131 128.8(6) . . ? C99 C100 C101 107.2(7) . . ? C99 C100 C137 127.0(7) . . ? C101 C100 C137 123.8(7) . . ? N6 C101 C100 111.3(6) . . ? N6 C101 C102 122.0(7) . . ? C100 C101 C102 126.4(8) . . ? C103 C102 C101 124.0(7) . . ? C103 C102 C143 118.6(7) . . ? C101 C102 C143 117.3(7) . . ? C102 C103 N7 124.8(7) . . ? C102 C103 C104 126.6(8) . . ? N7 C103 C104 108.6(6) . . ? C105 C104 C103 106.4(7) . . ? C105 C104 C149 125.0(7) . . ? C103 C104 C149 127.3(7) . . ? C104 C105 C106 106.8(7) . . ? C104 C105 C155 123.3(7) . . ? C106 C105 C155 129.0(8) . . ? N7 C106 C107 121.5(7) . . ? N7 C106 C105 110.2(7) . . ? C107 C106 C105 128.3(7) . . ? C108 C107 C106 123.9(7) . . ? C108 C107 C161 115.6(7) . . ? C106 C107 C161 120.4(7) . . ? N8 C108 C107 125.2(7) . . ? N8 C108 C109 109.7(6) . . ? C107 C108 C109 124.7(7) . . ? C110 C109 C167 129.4(7) . . ? C110 C109 C108 106.0(6) . . ? C167 C109 C108 122.8(7) . . ? C109 C110 C173 125.1(7) . . ? C109 C110 C111 106.7(7) . . ? C173 C110 C111 127.9(7) . . ? N8 C111 C112 121.2(7) . . ? N8 C111 C110 110.4(6) . . ? C112 C111 C110 128.2(8) . . ? C93 C112 C111 124.0(7) . . ? C93 C112 C179 117.7(7) . . ? C111 C112 C179 118.3(7) . . ? C114 C113 C118 117.1(9) . . ? C114 C113 C94 119.0(8) . . ? C118 C113 C94 123.9(8) . . ? C113 C114 C115 124.1(10) . . ? C116 C115 C114 118.6(11) . . ? C117 C116 C115 118.7(11) . . ? C116 C117 C118 123.1(10) . . ? C117 C118 C113 118.4(9) . . ? C120 C119 C124 118.9(8) . . ? C120 C119 C95 119.5(7) . . ? C124 C119 C95 121.6(8) . . ? C119 C120 C121 120.8(9) . . ? C122 C121 C120 119.0(11) . . ? C123 C122 C121 120.2(10) . . ? C122 C123 C124 121.1(11) . . ? C123 C124 C119 119.7(10) . . ? C126 C125 C130 120.1(7) . . ? C126 C125 C97 121.5(7) . . ? C130 C125 C97 118.3(7) . . ? C125 C126 C127 121.9(8) . . ? C126 C127 C128 118.2(8) . . ? C127 C128 O5 117.7(8) . . ? C127 C128 C129 121.8(8) . . ? O5 C128 C129 120.4(8) . . ? C128 C129 C130 117.2(8) . . ? C125 C130 C129 120.6(8) . . ? C136 C131 C132 119.3(8) . . ? C136 C131 C99 120.7(7) . . ? C132 C131 C99 119.8(8) . . ? C133 C132 C131 120.9(9) . . ? C132 C133 C134 121.0(10) . . ? C133 C134 C135 120.3(9) . . ? C134 C135 C136 119.4(9) . . ? C131 C136 C135 118.9(9) . . ? C142 C137 C138 119.5(8) . . ? C142 C137 C100 116.5(8) . . ? C138 C137 C100 124.0(7) . . ? C137 C138 C139 119.2(8) . . ? C140 C139 C138 120.9(8) . . ? C141 C140 C139 118.5(9) . . ? C140 C141 C142 120.8(9) . . ? C137 C142 C141 121.1(9) . . ? C144 C143 C148 119.2(8) . . ? C144 C143 C102 121.2(7) . . ? C148 C143 C102 119.6(7) . . ? C145 C144 C143 119.8(8) . . ? C144 C145 C146 120.8(7) . . ? C147 C146 O6 124.5(9) . . ? C147 C146 C145 118.6(8) . . ? O6 C146 C145 116.8(8) . . ? C146 C147 C148 123.4(8) . . ? C147 C148 C143 118.1(8) . . ? C154 C149 C150 118.8(8) . . ? C154 C149 C104 122.2(8) . . ? C150 C149 C104 119.0(7) . . ? C151 C150 C149 119.4(9) . . ? C150 C151 C152 122.1(10) . . ? C153 C152 C151 118.1(11) . . ? C152 C153 C154 120.5(11) . . ? C149 C154 C153 121.0(10) . . ? C160 C155 C156 118.9(8) . . ? C160 C155 C105 120.0(8) . . ? C156 C155 C105 121.1(7) . . ? C155 C156 C157 121.0(9) . . ? C158 C157 C156 118.5(10) . . ? C157 C158 C159 120.7(9) . . ? C160 C159 C158 119.9(10) . . ? C159 C160 C155 120.9(10) . . ? C166 C161 C162 118.5(7) . . ? C166 C161 C107 123.7(7) . . ? C162 C161 C107 117.6(7) . . ? C163 C162 C161 119.0(7) . . ? C164 C163 C162 120.7(8) . . ? O7 C164 C163 117.2(8) . . ? O7 C164 C165 122.3(8) . . ? C163 C164 C165 120.4(8) . . ? C166 C165 C164 119.7(8) . . ? C165 C166 C161 121.6(8) . . ? C172 C167 C168 117.3(8) . . ? C172 C167 C109 118.6(8) . . ? C168 C167 C109 124.0(8) . . ? C169 C168 C167 121.0(8) . . ? C168 C169 C170 120.2(9) . . ? C171 C170 C169 118.8(9) . . ? C172 C171 C170 121.0(9) . . ? C171 C172 C167 121.6(9) . . ? C178 C173 C174 117.2(8) . . ? C178 C173 C110 123.3(8) . . ? C174 C173 C110 119.5(8) . . ? C175 C174 C173 122.2(9) . . ? C176 C175 C174 120.0(9) . . ? C175 C176 C177 120.7(9) . . ? C176 C177 C178 119.2(9) . . ? C173 C178 C177 120.4(9) . . ? C180 C179 C184 117.9(8) . . ? C180 C179 C112 122.1(7) . . ? C184 C179 C112 120.0(7) . . ? C181 C180 C179 121.8(8) . . ? C180 C181 C182 119.7(8) . . ? C183 C182 C181 121.3(8) . . ? C183 C182 O8 119.7(8) . . ? C181 C182 O8 119.0(8) . . ? C182 C183 C184 118.0(8) . . ? C179 C184 C183 121.2(8) . . ? N9 C185 C186 127.3(10) . . ? C187 C186 C185 117.0(10) . . ? C188 C187 C186 116.0(8) . . ? C188 C187 C192 122.8(7) . . ? C186 C187 C192 121.1(8) . . ? C187 C188 C189 119.5(10) . . ? N9 C189 C188 125.5(11) . . ? N10 C190 C191 123.9(9) . . ? C192 C191 C190 120.7(10) . . ? C193 C192 C191 116.4(8) . . ? C193 C192 C187 123.1(8) . . ? C191 C192 C187 120.6(8) . . ? C192 C193 C194 119.7(9) . . ? N10 C194 C193 126.5(8) . . ? O10 C199 C200 109.5(12) . . ? C199 C200 C201 108.0(12) . . ? C200 C201 C202 101.0(12) . . ? O10 C202 C201 109.8(12) . . ? O15 C203 C215 105.4(9) . . ? C205 O15 C203 108.3(9) . . ? O15 C205 C206 106.3(9) . . ? C205 C206 C215 103.5(10) . . ? C208 C207 O12 107.7(10) . . ? C209 C208 C207 105.6(16) . . ? C208 C209 C210 112.2(16) . . ? C209 C210 O12 104.5(12) . . ? C212 C211 O13 100.4(12) . . ? C213 C212 C211 106.3(13) . . ? C212 C213 C214 109.2(12) . . ? C213 C214 O13 102.4(11) . . ? 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 C4 N1 C1 C20 167.4(6) . . . . ? Zn1 N1 C1 C20 -23.6(9) . . . . ? C4 N1 C1 C2 -4.9(7) . . . . ? Zn1 N1 C1 C2 164.1(5) . . . . ? N1 C1 C2 C3 3.0(8) . . . . ? C20 C1 C2 C3 -168.9(7) . . . . ? N1 C1 C2 C21 -166.7(7) . . . . ? C20 C1 C2 C21 21.3(12) . . . . ? C1 C2 C3 C4 0.1(7) . . . . ? C21 C2 C3 C4 170.7(7) . . . . ? C1 C2 C3 C27 -165.7(7) . . . . ? C21 C2 C3 C27 4.9(12) . . . . ? C1 N1 C4 C5 -167.6(7) . . . . ? Zn1 N1 C4 C5 23.0(9) . . . . ? C1 N1 C4 C3 5.0(7) . . . . ? Zn1 N1 C4 C3 -164.4(4) . . . . ? C2 C3 C4 N1 -3.2(7) . . . . ? C27 C3 C4 N1 162.8(7) . . . . ? C2 C3 C4 C5 169.4(6) . . . . ? C27 C3 C4 C5 -24.6(11) . . . . ? N1 C4 C5 C6 -25.4(11) . . . . ? C3 C4 C5 C6 163.0(7) . . . . ? N1 C4 C5 C33 148.1(7) . . . . ? C3 C4 C5 C33 -23.5(10) . . . . ? C9 N2 C6 C5 -174.3(7) . . . . ? Zn1 N2 C6 C5 40.5(9) . . . . ? C9 N2 C6 C7 4.7(8) . . . . ? Zn1 N2 C6 C7 -140.4(5) . . . . ? C4 C5 C6 N2 -9.3(11) . . . . ? C33 C5 C6 N2 177.3(6) . . . . ? C4 C5 C6 C7 171.8(7) . . . . ? C33 C5 C6 C7 -1.5(12) . . . . ? N2 C6 C7 C8 -2.5(8) . . . . ? C5 C6 C7 C8 176.5(7) . . . . ? N2 C6 C7 C39 172.7(7) . . . . ? C5 C6 C7 C39 -8.4(13) . . . . ? C6 C7 C8 C9 -0.7(8) . . . . ? C39 C7 C8 C9 -176.1(7) . . . . ? C6 C7 C8 C45 164.5(8) . . . . ? C39 C7 C8 C45 -11.0(13) . . . . ? C6 N2 C9 C10 172.5(7) . . . . ? Zn1 N2 C9 C10 -42.1(9) . . . . ? C6 N2 C9 C8 -5.3(8) . . . . ? Zn1 N2 C9 C8 140.2(5) . . . . ? C7 C8 C9 N2 3.7(9) . . . . ? C45 C8 C9 N2 -160.9(8) . . . . ? C7 C8 C9 C10 -173.9(7) . . . . ? C45 C8 C9 C10 21.5(13) . . . . ? N2 C9 C10 C11 22.0(12) . . . . ? C8 C9 C10 C11 -160.7(7) . . . . ? N2 C9 C10 C51 -160.1(7) . . . . ? C8 C9 C10 C51 17.3(11) . . . . ? C14 N3 C11 C10 168.4(7) . . . . ? Zn1 N3 C11 C10 -25.6(9) . . . . ? C14 N3 C11 C12 -7.4(8) . . . . ? Zn1 N3 C11 C12 158.6(4) . . . . ? C9 C10 C11 N3 15.3(11) . . . . ? C51 C10 C11 N3 -162.5(7) . . . . ? C9 C10 C11 C12 -169.5(7) . . . . ? C51 C10 C11 C12 12.7(11) . . . . ? N3 C11 C12 C13 5.7(8) . . . . ? C10 C11 C12 C13 -170.0(7) . . . . ? N3 C11 C12 C57 -163.7(7) . . . . ? C10 C11 C12 C57 20.5(11) . . . . ? C11 C12 C13 C14 -1.8(8) . . . . ? C57 C12 C13 C14 167.8(7) . . . . ? C11 C12 C13 C63 -172.2(7) . . . . ? C57 C12 C13 C63 -2.7(12) . . . . ? C11 N3 C14 C15 -170.5(7) . . . . ? Zn1 N3 C14 C15 23.7(10) . . . . ? C11 N3 C14 C13 6.2(8) . . . . ? Zn1 N3 C14 C13 -159.7(5) . . . . ? C12 C13 C14 N3 -2.6(8) . . . . ? C63 C13 C14 N3 168.1(7) . . . . ? C12 C13 C14 C15 173.7(7) . . . . ? C63 C13 C14 C15 -15.6(12) . . . . ? N3 C14 C15 C16 -21.3(11) . . . . ? C13 C14 C15 C16 162.9(7) . . . . ? N3 C14 C15 C69 159.2(6) . . . . ? C13 C14 C15 C69 -16.6(12) . . . . ? C19 N4 C16 C15 -169.9(7) . . . . ? Zn1 N4 C16 C15 48.0(9) . . . . ? C19 N4 C16 C17 8.9(8) . . . . ? Zn1 N4 C16 C17 -133.1(5) . . . . ? C14 C15 C16 N4 -17.7(12) . . . . ? C69 C15 C16 N4 161.8(7) . . . . ? C14 C15 C16 C17 163.7(7) . . . . ? C69 C15 C16 C17 -16.8(12) . . . . ? N4 C16 C17 C18 -4.5(8) . . . . ? C15 C16 C17 C18 174.2(7) . . . . ? N4 C16 C17 C75 161.8(7) . . . . ? C15 C16 C17 C75 -19.4(13) . . . . ? C75 C17 C18 C19 -168.1(8) . . . . ? C16 C17 C18 C19 -1.4(8) . . . . ? C75 C17 C18 C81 -0.9(13) . . . . ? C16 C17 C18 C81 165.8(8) . . . . ? C16 N4 C19 C20 176.1(6) . . . . ? Zn1 N4 C19 C20 -42.1(9) . . . . ? C16 N4 C19 C18 -9.7(8) . . . . ? Zn1 N4 C19 C18 132.0(5) . . . . ? C17 C18 C19 N4 7.0(8) . . . . ? C81 C18 C19 N4 -160.4(8) . . . . ? C17 C18 C19 C20 -178.9(7) . . . . ? C81 C18 C19 C20 13.7(12) . . . . ? N1 C1 C20 C19 15.6(11) . . . . ? C2 C1 C20 C19 -173.4(7) . . . . ? N1 C1 C20 C87 -165.7(6) . . . . ? C2 C1 C20 C87 5.3(11) . . . . ? N4 C19 C20 C1 20.3(11) . . . . ? C18 C19 C20 C1 -152.8(7) . . . . ? N4 C19 C20 C87 -158.4(7) . . . . ? C18 C19 C20 C87 28.4(10) . . . . ? C3 C2 C21 C22 69.7(11) . . . . ? C1 C2 C21 C22 -122.1(10) . . . . ? C3 C2 C21 C26 -107.7(9) . . . . ? C1 C2 C21 C26 60.5(12) . . . . ? C26 C21 C22 C23 1.5(16) . . . . ? C2 C21 C22 C23 -176.1(11) . . . . ? C21 C22 C23 C24 -4(2) . . . . ? C22 C23 C24 C25 2(2) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C22 C21 C26 C25 2.3(14) . . . . ? C2 C21 C26 C25 179.9(9) . . . . ? C24 C25 C26 C21 -3.5(17) . . . . ? C2 C3 C27 C28 106.2(10) . . . . ? C4 C3 C27 C28 -56.9(11) . . . . ? C2 C3 C27 C32 -77.4(11) . . . . ? C4 C3 C27 C32 119.5(10) . . . . ? C32 C27 C28 C29 1.3(13) . . . . ? C3 C27 C28 C29 177.8(8) . . . . ? C27 C28 C29 C30 -0.8(15) . . . . ? C28 C29 C30 C31 -2(2) . . . . ? C29 C30 C31 C32 4(2) . . . . ? C28 C27 C32 C31 0.8(15) . . . . ? C3 C27 C32 C31 -175.6(10) . . . . ? C30 C31 C32 C27 -4(2) . . . . ? C6 C5 C33 C38 -66.5(10) . . . . ? C4 C5 C33 C38 119.7(8) . . . . ? C6 C5 C33 C34 114.5(8) . . . . ? C4 C5 C33 C34 -59.3(9) . . . . ? C38 C33 C34 C35 -0.9(12) . . . . ? C5 C33 C34 C35 178.2(8) . . . . ? C33 C34 C35 C36 1.2(13) . . . . ? C34 C35 C36 C37 -1.0(13) . . . . ? C34 C35 C36 O1 179.0(8) . . . . ? O1 C36 C37 C38 -179.5(8) . . . . ? C35 C36 C37 C38 0.4(13) . . . . ? C34 C33 C38 C37 0.4(12) . . . . ? C5 C33 C38 C37 -178.7(7) . . . . ? C36 C37 C38 C33 -0.1(12) . . . . ? C8 C7 C39 C40 108.0(10) . . . . ? C6 C7 C39 C40 -66.5(11) . . . . ? C8 C7 C39 C44 -67.3(11) . . . . ? C6 C7 C39 C44 118.2(9) . . . . ? C44 C39 C40 C41 -3.8(12) . . . . ? C7 C39 C40 C41 -179.2(8) . . . . ? C39 C40 C41 C42 3.8(14) . . . . ? C40 C41 C42 C43 -3.6(17) . . . . ? C41 C42 C43 C44 3.2(18) . . . . ? C42 C43 C44 C39 -3.0(15) . . . . ? C40 C39 C44 C43 3.3(13) . . . . ? C7 C39 C44 C43 178.8(8) . . . . ? C7 C8 C45 C50 78.7(11) . . . . ? C9 C8 C45 C50 -119.6(10) . . . . ? C7 C8 C45 C46 -94.9(10) . . . . ? C9 C8 C45 C46 66.9(11) . . . . ? C50 C45 C46 C47 0.8(14) . . . . ? C8 C45 C46 C47 174.9(9) . . . . ? C45 C46 C47 C48 1.4(17) . . . . ? C46 C47 C48 C49 -3.5(19) . . . . ? C47 C48 C49 C50 3.5(18) . . . . ? C46 C45 C50 C49 -0.9(13) . . . . ? C8 C45 C50 C49 -174.4(8) . . . . ? C48 C49 C50 C45 -1.2(15) . . . . ? C11 C10 C51 C52 68.9(10) . . . . ? C9 C10 C51 C52 -109.1(9) . . . . ? C11 C10 C51 C56 -114.7(8) . . . . ? C9 C10 C51 C56 67.3(10) . . . . ? C56 C51 C52 C53 -1.9(12) . . . . ? C10 C51 C52 C53 174.7(8) . . . . ? C51 C52 C53 C54 0.9(12) . . . . ? C52 C53 C54 C55 1.1(11) . . . . ? C52 C53 C54 O2 -178.3(7) . . . . ? O2 C54 C55 C56 177.2(7) . . . . ? C53 C54 C55 C56 -2.1(12) . . . . ? C52 C51 C56 C55 0.9(11) . . . . ? C10 C51 C56 C55 -175.6(7) . . . . ? C54 C55 C56 C51 1.1(12) . . . . ? C13 C12 C57 C58 78.7(12) . . . . ? C11 C12 C57 C58 -113.9(10) . . . . ? C13 C12 C57 C62 -97.7(9) . . . . ? C11 C12 C57 C62 69.8(10) . . . . ? C62 C57 C58 C59 -1.0(14) . . . . ? C12 C57 C58 C59 -177.3(9) . . . . ? C57 C58 C59 C60 1.5(16) . . . . ? C58 C59 C60 C61 -2.9(15) . . . . ? C59 C60 C61 C62 3.8(15) . . . . ? C58 C57 C62 C61 1.9(13) . . . . ? C12 C57 C62 C61 178.6(8) . . . . ? C60 C61 C62 C57 -3.4(14) . . . . ? C12 C13 C63 C64 -58.8(11) . . . . ? C14 C13 C63 C64 132.3(8) . . . . ? C12 C13 C63 C68 117.0(9) . . . . ? C14 C13 C63 C68 -52.0(11) . . . . ? C68 C63 C64 C65 1.9(13) . . . . ? C13 C63 C64 C65 177.9(8) . . . . ? C63 C64 C65 C66 -0.7(15) . . . . ? C64 C65 C66 C67 1.2(16) . . . . ? C65 C66 C67 C68 -3.0(16) . . . . ? C66 C67 C68 C63 4.4(14) . . . . ? C64 C63 C68 C67 -3.8(13) . . . . ? C13 C63 C68 C67 -179.6(8) . . . . ? C14 C15 C69 C70 -49.2(9) . . . . ? C16 C15 C69 C70 131.2(7) . . . . ? C14 C15 C69 C74 133.9(8) . . . . ? C16 C15 C69 C74 -45.6(10) . . . . ? C74 C69 C70 C71 -1.3(11) . . . . ? C15 C69 C70 C71 -178.3(7) . . . . ? C69 C70 C71 C72 1.3(11) . . . . ? C70 C71 C72 C73 0.9(12) . . . . ? C70 C71 C72 O3 178.1(7) . . . . ? C71 C72 C73 C74 -2.8(12) . . . . ? O3 C72 C73 C74 -180.0(7) . . . . ? C70 C69 C74 C73 -0.8(11) . . . . ? C15 C69 C74 C73 176.1(7) . . . . ? C72 C73 C74 C69 2.8(11) . . . . ? C18 C17 C75 C76 123.3(10) . . . . ? C16 C17 C75 C76 -40.5(12) . . . . ? C18 C17 C75 C80 -53.8(11) . . . . ? C16 C17 C75 C80 142.5(8) . . . . ? C80 C75 C76 C77 0.1(13) . . . . ? C17 C75 C76 C77 -177.0(8) . . . . ? C75 C76 C77 C78 -1.4(14) . . . . ? C76 C77 C78 C79 2.1(15) . . . . ? C77 C78 C79 C80 -1.5(15) . . . . ? C76 C75 C80 C79 0.5(12) . . . . ? C17 C75 C80 C79 177.7(8) . . . . ? C78 C79 C80 C75 0.2(14) . . . . ? C17 C18 C81 C86 94.0(11) . . . . ? C19 C18 C81 C86 -100.8(10) . . . . ? C17 C18 C81 C82 -87.0(11) . . . . ? C19 C18 C81 C82 78.1(11) . . . . ? C86 C81 C82 C83 2.1(15) . . . . ? C18 C81 C82 C83 -176.9(10) . . . . ? C81 C82 C83 C84 -2.0(18) . . . . ? C82 C83 C84 C85 2.3(19) . . . . ? C83 C84 C85 C86 -2.6(16) . . . . ? C84 C85 C86 C81 2.7(13) . . . . ? C82 C81 C86 C85 -2.6(13) . . . . ? C18 C81 C86 C85 176.4(8) . . . . ? C1 C20 C87 C88 63.4(11) . . . . ? C19 C20 C87 C88 -117.8(8) . . . . ? C1 C20 C87 C92 -112.0(8) . . . . ? C19 C20 C87 C92 66.7(10) . . . . ? C92 C87 C88 C89 -0.7(13) . . . . ? C20 C87 C88 C89 -176.4(8) . . . . ? C87 C88 C89 C90 1.5(14) . . . . ? C88 C89 C90 C91 -1.2(14) . . . . ? C88 C89 C90 O4 178.5(8) . . . . ? O4 C90 C91 C92 -179.6(7) . . . . ? C89 C90 C91 C92 0.1(13) . . . . ? C90 C91 C92 C87 0.7(12) . . . . ? C88 C87 C92 C91 -0.5(12) . . . . ? C20 C87 C92 C91 175.3(8) . . . . ? C96 N5 C93 C112 170.9(6) . . . . ? Zn2 N5 C93 C112 -46.3(8) . . . . ? C96 N5 C93 C94 -6.1(7) . . . . ? Zn2 N5 C93 C94 136.7(5) . . . . ? N5 C93 C94 C95 3.9(8) . . . . ? C112 C93 C94 C95 -172.9(7) . . . . ? N5 C93 C94 C113 -160.9(7) . . . . ? C112 C93 C94 C113 22.3(11) . . . . ? C93 C94 C95 C96 -0.3(7) . . . . ? C113 C94 C95 C96 163.6(7) . . . . ? C93 C94 C95 C119 -168.6(7) . . . . ? C113 C94 C95 C119 -4.7(12) . . . . ? C93 N5 C96 C97 -170.2(6) . . . . ? Zn2 N5 C96 C97 46.9(8) . . . . ? C93 N5 C96 C95 5.9(7) . . . . ? Zn2 N5 C96 C95 -137.0(5) . . . . ? C94 C95 C96 N5 -3.4(7) . . . . ? C119 C95 C96 N5 163.9(7) . . . . ? C94 C95 C96 C97 172.5(7) . . . . ? C119 C95 C96 C97 -20.2(12) . . . . ? N5 C96 C97 C98 -19.7(10) . . . . ? C95 C96 C97 C98 165.0(7) . . . . ? N5 C96 C97 C125 159.5(6) . . . . ? C95 C96 C97 C125 -15.8(10) . . . . ? C101 N6 C98 C97 -170.6(6) . . . . ? Zn2 N6 C98 C97 25.8(9) . . . . ? C101 N6 C98 C99 3.3(7) . . . . ? Zn2 N6 C98 C99 -160.4(4) . . . . ? C96 C97 C98 N6 -19.5(10) . . . . ? C125 C97 C98 N6 161.3(6) . . . . ? C96 C97 C98 C99 168.0(7) . . . . ? C125 C97 C98 C99 -11.3(11) . . . . ? N6 C98 C99 C100 -0.5(7) . . . . ? C97 C98 C99 C100 172.7(7) . . . . ? N6 C98 C99 C131 173.1(7) . . . . ? C97 C98 C99 C131 -13.6(12) . . . . ? C98 C99 C100 C101 -2.4(7) . . . . ? C131 C99 C100 C101 -176.4(6) . . . . ? C98 C99 C100 C137 161.3(7) . . . . ? C131 C99 C100 C137 -12.7(12) . . . . ? C98 N6 C101 C100 -4.9(7) . . . . ? Zn2 N6 C101 C100 159.0(4) . . . . ? C98 N6 C101 C102 170.2(6) . . . . ? Zn2 N6 C101 C102 -26.0(9) . . . . ? C99 C100 C101 N6 4.7(8) . . . . ? C137 C100 C101 N6 -159.7(6) . . . . ? C99 C100 C101 C102 -170.1(7) . . . . ? C137 C100 C101 C102 25.5(11) . . . . ? N6 C101 C102 C103 20.6(11) . . . . ? C100 C101 C102 C103 -165.1(7) . . . . ? N6 C101 C102 C143 -158.9(6) . . . . ? C100 C101 C102 C143 15.4(10) . . . . ? C101 C102 C103 N7 14.6(11) . . . . ? C143 C102 C103 N7 -165.9(7) . . . . ? C101 C102 C103 C104 -166.4(7) . . . . ? C143 C102 C103 C104 13.1(11) . . . . ? C106 N7 C103 C102 173.4(7) . . . . ? Zn2 N7 C103 C102 -38.7(9) . . . . ? C106 N7 C103 C104 -5.8(7) . . . . ? Zn2 N7 C103 C104 142.1(5) . . . . ? C102 C103 C104 C105 -174.9(7) . . . . ? N7 C103 C104 C105 4.3(8) . . . . ? C102 C103 C104 C149 17.6(12) . . . . ? N7 C103 C104 C149 -163.2(7) . . . . ? C103 C104 C105 C106 -1.1(8) . . . . ? C149 C104 C105 C106 166.8(7) . . . . ? C103 C104 C105 C155 -171.4(7) . . . . ? C149 C104 C105 C155 -3.6(12) . . . . ? C103 N7 C106 C107 -172.9(6) . . . . ? Zn2 N7 C106 C107 39.7(9) . . . . ? C103 N7 C106 C105 5.2(8) . . . . ? Zn2 N7 C106 C105 -142.2(5) . . . . ? C104 C105 C106 N7 -2.4(8) . . . . ? C155 C105 C106 N7 167.2(7) . . . . ? C104 C105 C106 C107 175.4(7) . . . . ? C155 C105 C106 C107 -15.0(13) . . . . ? N7 C106 C107 C108 -10.1(11) . . . . ? C105 C106 C107 C108 172.2(7) . . . . ? N7 C106 C107 C161 173.6(6) . . . . ? C105 C106 C107 C161 -4.1(11) . . . . ? C111 N8 C108 C107 -167.5(7) . . . . ? Zn2 N8 C108 C107 27.6(10) . . . . ? C111 N8 C108 C109 5.5(8) . . . . ? Zn2 N8 C108 C109 -159.3(5) . . . . ? C106 C107 C108 N8 -26.9(12) . . . . ? C161 C107 C108 N8 149.6(7) . . . . ? C106 C107 C108 C109 161.1(7) . . . . ? C161 C107 C108 C109 -22.4(11) . . . . ? N8 C108 C109 C110 -3.9(8) . . . . ? C107 C108 C109 C110 169.2(7) . . . . ? N8 C108 C109 C167 161.8(7) . . . . ? C107 C108 C109 C167 -25.2(11) . . . . ? C167 C109 C110 C173 10.3(14) . . . . ? C108 C109 C110 C173 174.7(7) . . . . ? C167 C109 C110 C111 -163.7(8) . . . . ? C108 C109 C110 C111 0.6(8) . . . . ? C108 N8 C111 C112 170.5(6) . . . . ? Zn2 N8 C111 C112 -25.5(10) . . . . ? C108 N8 C111 C110 -5.2(8) . . . . ? Zn2 N8 C111 C110 158.9(5) . . . . ? C109 C110 C111 N8 2.7(8) . . . . ? C173 C110 C111 N8 -171.1(8) . . . . ? C109 C110 C111 C112 -172.5(7) . . . . ? C173 C110 C111 C112 13.7(12) . . . . ? N5 C93 C112 C111 22.6(10) . . . . ? C94 C93 C112 C111 -161.1(7) . . . . ? N5 C93 C112 C179 -155.8(7) . . . . ? C94 C93 C112 C179 20.5(10) . . . . ? N8 C111 C112 C93 16.3(11) . . . . ? C110 C111 C112 C93 -168.9(7) . . . . ? N8 C111 C112 C179 -165.3(7) . . . . ? C110 C111 C112 C179 9.4(11) . . . . ? C95 C94 C113 C114 -94.5(10) . . . . ? C93 C94 C113 C114 67.3(11) . . . . ? C95 C94 C113 C118 85.0(11) . . . . ? C93 C94 C113 C118 -113.2(9) . . . . ? C118 C113 C114 C115 1.1(15) . . . . ? C94 C113 C114 C115 -179.4(10) . . . . ? C113 C114 C115 C116 -1.0(19) . . . . ? C114 C115 C116 C117 0.6(19) . . . . ? C115 C116 C117 C118 -0.3(19) . . . . ? C116 C117 C118 C113 0.4(16) . . . . ? C114 C113 C118 C117 -0.7(14) . . . . ? C94 C113 C118 C117 179.7(9) . . . . ? C94 C95 C119 C120 122.7(9) . . . . ? C96 C95 C119 C120 -42.5(12) . . . . ? C94 C95 C119 C124 -56.8(11) . . . . ? C96 C95 C119 C124 138.0(9) . . . . ? C124 C119 C120 C121 -0.8(14) . . . . ? C95 C119 C120 C121 179.7(8) . . . . ? C119 C120 C121 C122 5.0(16) . . . . ? C120 C121 C122 C123 -7.3(19) . . . . ? C121 C122 C123 C124 5.6(19) . . . . ? C122 C123 C124 C119 -1.4(16) . . . . ? C120 C119 C124 C123 -1.0(14) . . . . ? C95 C119 C124 C123 178.5(8) . . . . ? C96 C97 C125 C126 131.1(8) . . . . ? C98 C97 C125 C126 -49.6(10) . . . . ? C96 C97 C125 C130 -51.0(10) . . . . ? C98 C97 C125 C130 128.3(8) . . . . ? C130 C125 C126 C127 5.3(12) . . . . ? C97 C125 C126 C127 -176.8(8) . . . . ? C125 C126 C127 C128 -2.2(13) . . . . ? C126 C127 C128 O5 -178.8(8) . . . . ? C126 C127 C128 C129 -2.1(14) . . . . ? C127 C128 C129 C130 3.0(13) . . . . ? O5 C128 C129 C130 179.6(8) . . . . ? C126 C125 C130 C129 -4.2(12) . . . . ? C97 C125 C130 C129 177.8(7) . . . . ? C128 C129 C130 C125 0.1(12) . . . . ? C100 C99 C131 C136 116.5(8) . . . . ? C98 C99 C131 C136 -56.2(11) . . . . ? C100 C99 C131 C132 -58.1(10) . . . . ? C98 C99 C131 C132 129.2(8) . . . . ? C136 C131 C132 C133 3.8(12) . . . . ? C99 C131 C132 C133 178.5(7) . . . . ? C131 C132 C133 C134 -1.1(14) . . . . ? C132 C133 C134 C135 -1.1(15) . . . . ? C133 C134 C135 C136 0.4(15) . . . . ? C132 C131 C136 C135 -4.3(12) . . . . ? C99 C131 C136 C135 -178.9(8) . . . . ? C134 C135 C136 C131 2.3(13) . . . . ? C99 C100 C137 C142 -97.6(9) . . . . ? C101 C100 C137 C142 63.6(10) . . . . ? C99 C100 C137 C138 82.0(10) . . . . ? C101 C100 C137 C138 -116.8(8) . . . . ? C142 C137 C138 C139 -2.6(11) . . . . ? C100 C137 C138 C139 177.8(7) . . . . ? C137 C138 C139 C140 1.9(12) . . . . ? C138 C139 C140 C141 -0.1(12) . . . . ? C139 C140 C141 C142 -0.9(13) . . . . ? C138 C137 C142 C141 1.7(12) . . . . ? C100 C137 C142 C141 -178.7(7) . . . . ? C140 C141 C142 C137 0.1(13) . . . . ? C103 C102 C143 C144 -113.3(8) . . . . ? C101 C102 C143 C144 66.3(10) . . . . ? C103 C102 C143 C148 66.8(10) . . . . ? C101 C102 C143 C148 -113.6(8) . . . . ? C148 C143 C144 C145 -3.5(11) . . . . ? C102 C143 C144 C145 176.6(7) . . . . ? C143 C144 C145 C146 2.7(11) . . . . ? C144 C145 C146 C147 -1.0(12) . . . . ? C144 C145 C146 O6 -178.0(7) . . . . ? O6 C146 C147 C148 176.9(7) . . . . ? C145 C146 C147 C148 0.2(12) . . . . ? C146 C147 C148 C143 -1.0(12) . . . . ? C144 C143 C148 C147 2.6(11) . . . . ? C102 C143 C148 C147 -177.5(7) . . . . ? C105 C104 C149 C154 76.2(11) . . . . ? C103 C104 C149 C154 -118.5(9) . . . . ? C105 C104 C149 C150 -101.0(10) . . . . ? C103 C104 C149 C150 64.3(11) . . . . ? C154 C149 C150 C151 -1.7(13) . . . . ? C104 C149 C150 C151 175.6(8) . . . . ? C149 C150 C151 C152 1.0(15) . . . . ? C150 C151 C152 C153 1.1(18) . . . . ? C151 C152 C153 C154 -2.3(18) . . . . ? C150 C149 C154 C153 0.4(14) . . . . ? C104 C149 C154 C153 -176.7(9) . . . . ? C152 C153 C154 C149 1.7(17) . . . . ? C104 C105 C155 C160 -68.5(10) . . . . ? C106 C105 C155 C160 123.4(9) . . . . ? C104 C105 C155 C156 111.5(10) . . . . ? C106 C105 C155 C156 -56.5(11) . . . . ? C160 C155 C156 C157 -0.3(12) . . . . ? C105 C155 C156 C157 179.7(8) . . . . ? C155 C156 C157 C158 -0.3(13) . . . . ? C156 C157 C158 C159 1.6(15) . . . . ? C157 C158 C159 C160 -2.4(15) . . . . ? C158 C159 C160 C155 1.9(14) . . . . ? C156 C155 C160 C159 -0.6(12) . . . . ? C105 C155 C160 C159 179.5(8) . . . . ? C108 C107 C161 C166 124.0(8) . . . . ? C106 C107 C161 C166 -59.4(10) . . . . ? C108 C107 C161 C162 -61.1(9) . . . . ? C106 C107 C161 C162 115.4(8) . . . . ? C166 C161 C162 C163 -2.1(11) . . . . ? C107 C161 C162 C163 -177.2(7) . . . . ? C161 C162 C163 C164 1.3(11) . . . . ? C162 C163 C164 O7 177.8(7) . . . . ? C162 C163 C164 C165 0.6(11) . . . . ? O7 C164 C165 C166 -178.7(7) . . . . ? C163 C164 C165 C166 -1.6(12) . . . . ? C164 C165 C166 C161 0.7(11) . . . . ? C162 C161 C166 C165 1.1(11) . . . . ? C107 C161 C166 C165 175.9(7) . . . . ? C110 C109 C167 C172 98.5(11) . . . . ? C108 C109 C167 C172 -63.6(10) . . . . ? C110 C109 C167 C168 -78.8(11) . . . . ? C108 C109 C167 C168 119.2(9) . . . . ? C172 C167 C168 C169 3.0(12) . . . . ? C109 C167 C168 C169 -179.7(8) . . . . ? C167 C168 C169 C170 -3.6(13) . . . . ? C168 C169 C170 C171 3.5(15) . . . . ? C169 C170 C171 C172 -3.0(16) . . . . ? C170 C171 C172 C167 2.6(15) . . . . ? C168 C167 C172 C171 -2.5(13) . . . . ? C109 C167 C172 C171 180.0(8) . . . . ? C109 C110 C173 C178 -118.6(9) . . . . ? C111 C110 C173 C178 54.1(12) . . . . ? C109 C110 C173 C174 60.5(12) . . . . ? C111 C110 C173 C174 -126.8(8) . . . . ? C178 C173 C174 C175 -1.2(13) . . . . ? C110 C173 C174 C175 179.7(8) . . . . ? C173 C174 C175 C176 -2.3(13) . . . . ? C174 C175 C176 C177 6.1(14) . . . . ? C175 C176 C177 C178 -6.3(15) . . . . ? C174 C173 C178 C177 0.8(13) . . . . ? C110 C173 C178 C177 179.9(8) . . . . ? C176 C177 C178 C173 2.8(14) . . . . ? C93 C112 C179 C180 -119.9(8) . . . . ? C111 C112 C179 C180 61.6(10) . . . . ? C93 C112 C179 C184 61.8(10) . . . . ? C111 C112 C179 C184 -116.7(8) . . . . ? C184 C179 C180 C181 2.4(12) . . . . ? C112 C179 C180 C181 -175.9(8) . . . . ? C179 C180 C181 C182 0.3(13) . . . . ? C180 C181 C182 C183 -2.2(14) . . . . ? C180 C181 C182 O8 176.3(8) . . . . ? C181 C182 C183 C184 1.2(13) . . . . ? O8 C182 C183 C184 -177.2(8) . . . . ? C180 C179 C184 C183 -3.3(12) . . . . ? C112 C179 C184 C183 175.0(8) . . . . ? C182 C183 C184 C179 1.6(13) . . . . ? C189 N9 C185 C186 9.1(18) . . . . ? Zn1 N9 C185 C186 -172.5(10) . . . . ? N9 C185 C186 C187 -5(2) . . . . ? C185 C186 C187 C188 0.3(16) . . . . ? C185 C186 C187 C192 176.6(10) . . . . ? C186 C187 C188 C189 -0.3(16) . . . . ? C192 C187 C188 C189 -176.5(10) . . . . ? C185 N9 C189 C188 -8.9(17) . . . . ? Zn1 N9 C189 C188 172.8(9) . . . . ? C187 C188 C189 N9 4.9(19) . . . . ? C194 N10 C190 C191 0.8(15) . . . . ? Zn2 N10 C190 C191 174.8(9) . . . . ? N10 C190 C191 C192 -1.1(18) . . . . ? C190 C191 C192 C193 -1.2(16) . . . . ? C190 C191 C192 C187 179.9(10) . . . . ? C188 C187 C192 C193 -27.6(15) . . . . ? C186 C187 C192 C193 156.4(11) . . . . ? C188 C187 C192 C191 151.3(11) . . . . ? C186 C187 C192 C191 -24.7(14) . . . . ? C191 C192 C193 C194 3.4(16) . . . . ? C187 C192 C193 C194 -177.7(9) . . . . ? C190 N10 C194 C193 1.7(15) . . . . ? Zn2 N10 C194 C193 -172.2(9) . . . . ? C192 C193 C194 N10 -4.0(18) . . . . ? C202 O10 C199 C200 -13.4(18) . . . . ? O10 C199 C200 C201 5.6(17) . . . . ? C199 C200 C201 C202 3.6(17) . . . . ? C199 O10 C202 C201 16(2) . . . . ? C200 C201 C202 O10 -12(2) . . . . ? C206 C215 C203 O15 -40.0(11) . . . . ? C215 C203 O15 C205 27.3(12) . . . . ? C203 O15 C205 C206 -1.0(11) . . . . ? O15 C205 C206 C215 -24.1(11) . . . . ? C203 C215 C206 C205 38.9(11) . . . . ? C210 O12 C207 C208 -36.6(17) . . . . ? O12 C207 C208 C209 38(2) . . . . ? C207 C208 C209 C210 -22(3) . . . . ? C208 C209 C210 O12 -2(3) . . . . ? C207 O12 C210 C209 22(2) . . . . ? C214 O13 C211 C212 45.8(15) . . . . ? O13 C211 C212 C213 -34.5(14) . . . . ? C211 C212 C213 C214 7.8(15) . . . . ? C212 C213 C214 O13 21.8(15) . . . . ? C211 O13 C214 C213 -41.8(15) . . . . ? _refine_diff_density_max 0.663 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.081 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 0.006 0.500 1209 12 ' ' 2 -0.500 0.000 0.000 1114 93 ' ' 3 0.352 0.364 0.042 134 1 ' ' 4 0.491 0.519 0.556 7 0 ' ' 5 0.509 0.481 0.444 7 0 ' ' 6 0.648 0.636 0.958 134 1 ' ' _database_code_depnum_ccdc_archive 'CCDC 941989' ####################################################################### # # 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_ishi36 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C194 H128 N10 Zn2' _chemical_formula_weight 2729.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.044(3) _cell_length_b 36.306(6) _cell_length_c 25.196(5) _cell_angle_alpha 90 _cell_angle_beta 94.573(3) _cell_angle_gamma 90 _cell_volume 15541(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 1044 _cell_measurement_theta_min 1.6261 _cell_measurement_theta_max 19.8926 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.167 _exptl_crystal_F_000 5688 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 0.366 _shelx_estimated_absorpt_T_min 0.927 _shelx_estimated_absorpt_T_max 0.989 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5912 _exptl_absorpt_correction_T_max 0.7444 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_measurement_method '2q scan' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 45728 _diffrn_reflns_av_unetI/netI 0.1373 _diffrn_reflns_av_R_equivalents 0.1077 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 0.986 _diffrn_reflns_theta_max 20.040 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.516 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.516 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.516 _reflns_number_total 14508 _reflns_number_gt 7475 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'APEX2 v2009.11-0' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for windows 2.02' _computing_publication_material 'Mercury 3.1' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 14508 _refine_ls_number_parameters 1855 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1223 _refine_ls_R_factor_gt 0.0565 _refine_ls_wR_factor_ref 0.1357 _refine_ls_wR_factor_gt 0.1167 _refine_ls_goodness_of_fit_ref 0.873 _refine_ls_restrained_S_all 0.876 _refine_ls_shift/su_max 0.002 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.66778(4) 0.21595(2) 0.50567(3) 0.0286(2) Uani 1 1 d . . . . . Zn2 Zn 0.50650(5) 0.47906(2) 0.71703(3) 0.0429(3) Uani 1 1 d . . . . . N1 N 0.7022(3) 0.18096(13) 0.56758(19) 0.0258(14) Uani 1 1 d . . . . . N2 N 0.7851(3) 0.22388(14) 0.4928(2) 0.0291(14) Uani 1 1 d . . . . . N3 N 0.6407(3) 0.23099(13) 0.4277(2) 0.0307(14) Uani 1 1 d . . . . . N4 N 0.5539(3) 0.19536(13) 0.5072(2) 0.0266(14) Uani 1 1 d . . . . . N5 N 0.4510(4) 0.44850(15) 0.7724(3) 0.0520(18) Uani 1 1 d . . . . . N6 N 0.6010(4) 0.48521(16) 0.7714(2) 0.0434(16) Uani 1 1 d . . . . . N7 N 0.5448(4) 0.52461(15) 0.6781(2) 0.0382(15) Uani 1 1 d . . . . . N8 N 0.3992(3) 0.48320(16) 0.6747(2) 0.0388(15) Uani 1 1 d . . . . . N9 N 0.6481(3) 0.26602(13) 0.5490(2) 0.0291(14) Uani 1 1 d . . . . . N10 N 0.5517(4) 0.43271(15) 0.6736(2) 0.0399(15) Uani 1 1 d . . . . . C1 C 0.6540(4) 0.16018(18) 0.5956(2) 0.0227(17) Uani 1 1 d . . . . . C2 C 0.7008(4) 0.13267(16) 0.6257(2) 0.0226(16) Uani 1 1 d . . . . . C3 C 0.7762(4) 0.13763(18) 0.6139(3) 0.0263(17) Uani 1 1 d . . . . . C4 C 0.7770(4) 0.16989(18) 0.5805(3) 0.0250(17) Uani 1 1 d . . . . . C5 C 0.8449(4) 0.19057(17) 0.5700(3) 0.0271(17) Uani 1 1 d . . . . . C6 C 0.8442(4) 0.22013(18) 0.5328(3) 0.0301(17) Uani 1 1 d . . . . . C7 C 0.9037(4) 0.24814(17) 0.5283(3) 0.0281(17) Uani 1 1 d . . . . . C8 C 0.8823(4) 0.26753(18) 0.4825(3) 0.0286(17) Uani 1 1 d . . . . . C9 C 0.8086(4) 0.25087(19) 0.4595(3) 0.0313(18) Uani 1 1 d . . . . . C10 C 0.7690(4) 0.25823(17) 0.4098(3) 0.0300(18) Uani 1 1 d . . . . . C11 C 0.6933(4) 0.24327(17) 0.3938(3) 0.0299(18) Uani 1 1 d . . . . . C12 C 0.6590(4) 0.23988(17) 0.3383(3) 0.0301(18) Uani 1 1 d . . . . . C13 C 0.5863(4) 0.22487(17) 0.3421(3) 0.0307(18) Uani 1 1 d . . . . . C14 C 0.5726(4) 0.22202(16) 0.3983(3) 0.0255(17) Uani 1 1 d . . . . . C15 C 0.5001(4) 0.21644(16) 0.4196(3) 0.0262(17) Uani 1 1 d . . . . . C16 C 0.4922(4) 0.20693(16) 0.4732(3) 0.0281(17) Uani 1 1 d . . . . . C17 C 0.4210(4) 0.20604(17) 0.5003(3) 0.0314(18) Uani 1 1 d . . . . . C18 C 0.4405(4) 0.19194(17) 0.5502(3) 0.0281(17) Uani 1 1 d . . . . . C19 C 0.5249(4) 0.18383(17) 0.5529(3) 0.0267(17) Uani 1 1 d . . . . . C20 C 0.5714(4) 0.16473(16) 0.5939(3) 0.0284(18) Uani 1 1 d . . . . . C21 C 0.6757(4) 0.1025(2) 0.6604(3) 0.0313(18) Uani 1 1 d . . . . . C22 C 0.6676(4) 0.1075(2) 0.7133(3) 0.0404(19) Uani 1 1 d . . . . . H1 H 0.6746 0.1314 0.7281 0.048 Uiso 1 1 calc R U . . . C23 C 0.6494(4) 0.0786(3) 0.7461(3) 0.061(2) Uani 1 1 d . . . . . H2 H 0.6443 0.0827 0.7829 0.073 Uiso 1 1 calc R U . . . C24 C 0.6389(5) 0.0441(3) 0.7247(4) 0.066(3) Uani 1 1 d . . . . . H3 H 0.6259 0.0243 0.7470 0.080 Uiso 1 1 calc R U . . . C25 C 0.6466(5) 0.0377(2) 0.6725(4) 0.063(2) Uani 1 1 d . . . . . H4 H 0.6395 0.0136 0.6581 0.076 Uiso 1 1 calc R U . . . C26 C 0.6651(4) 0.0671(2) 0.6403(3) 0.048(2) Uani 1 1 d . . . . . H5 H 0.6706 0.0629 0.6036 0.057 Uiso 1 1 calc R U . . . C27 C 0.8396(4) 0.1106(2) 0.6244(4) 0.044(2) Uani 1 1 d . . . . . C28 C 0.8597(5) 0.0956(2) 0.6730(4) 0.061(2) Uani 1 1 d . . . . . H6 H 0.8328 0.1032 0.7027 0.073 Uiso 1 1 calc R U . . . C29 C 0.9211(6) 0.0682(3) 0.6802(5) 0.079(3) Uani 1 1 d . . . . . H7 H 0.9363 0.0580 0.7142 0.095 Uiso 1 1 calc R U . . . C30 C 0.9559(6) 0.0579(3) 0.6363(6) 0.098(4) Uani 1 1 d . . . . . H8 H 0.9944 0.0390 0.6402 0.118 Uiso 1 1 calc R U . . . C31 C 0.9405(6) 0.0721(3) 0.5876(5) 0.092(3) Uani 1 1 d . . . . . H9 H 0.9688 0.0649 0.5584 0.111 Uiso 1 1 calc R U . . . C32 C 0.8806(5) 0.0982(2) 0.5825(4) 0.074(3) Uani 1 1 d . . . . . H10 H 0.8669 0.1081 0.5481 0.088 Uiso 1 1 calc R U . . . C33 C 0.9203(4) 0.18145(17) 0.5997(3) 0.0375(19) Uani 1 1 d . . . . . C34 C 0.9294(4) 0.18141(18) 0.6547(3) 0.045(2) Uani 1 1 d . . . . . H11 H 0.8848 0.1870 0.6735 0.054 Uiso 1 1 calc R U . . . C35 C 0.9990(5) 0.17383(18) 0.6836(4) 0.058(2) Uani 1 1 d . . . . . H12 H 1.0027 0.1735 0.7215 0.070 Uiso 1 1 calc R U . . . C36 C 1.0629(5) 0.1667(2) 0.6559(4) 0.067(3) Uani 1 1 d . . . . . H13 H 1.1118 0.1614 0.6751 0.080 Uiso 1 1 calc R U . . . C37 C 1.0593(5) 0.1671(2) 0.6027(5) 0.077(3) Uani 1 1 d . . . . . H14 H 1.1053 0.1623 0.5850 0.093 Uiso 1 1 calc R U . . . C38 C 0.9863(5) 0.1747(2) 0.5723(4) 0.067(3) Uani 1 1 d . . . . . H15 H 0.9832 0.1750 0.5345 0.080 Uiso 1 1 calc R U . . . C39 C 0.9706(4) 0.25761(18) 0.5654(3) 0.0362(19) Uani 1 1 d . . . . . C40 C 0.9599(4) 0.26691(19) 0.6174(3) 0.049(2) Uani 1 1 d . . . . . H16 H 0.9081 0.2670 0.6288 0.058 Uiso 1 1 calc R U . . . C41 C 1.0235(6) 0.2762(2) 0.6542(3) 0.068(2) Uani 1 1 d . . . . . H17 H 1.0155 0.2825 0.6899 0.082 Uiso 1 1 calc R U . . . C42 C 1.0984(6) 0.2758(2) 0.6360(4) 0.069(3) Uani 1 1 d . . . . . H18 H 1.1425 0.2810 0.6603 0.083 Uiso 1 1 calc R U . . . C43 C 1.1101(5) 0.2680(2) 0.5846(4) 0.062(2) Uani 1 1 d . . . . . H19 H 1.1614 0.2688 0.5725 0.074 Uiso 1 1 calc R U . . . C44 C 1.0464(5) 0.25896(19) 0.5505(3) 0.049(2) Uani 1 1 d . . . . . H20 H 1.0551 0.2533 0.5146 0.059 Uiso 1 1 calc R U . . . C45 C 0.9195(4) 0.3019(2) 0.4671(3) 0.0352(19) Uani 1 1 d . . . . . C46 C 0.9035(4) 0.3342(2) 0.4918(3) 0.053(2) Uani 1 1 d . . . . . H21 H 0.8678 0.3341 0.5189 0.063 Uiso 1 1 calc R U . . . C47 C 0.9380(5) 0.3676(2) 0.4783(4) 0.067(3) Uani 1 1 d . . . . . H22 H 0.9260 0.3895 0.4965 0.080 Uiso 1 1 calc R U . . . C48 C 0.9875(5) 0.3688(3) 0.4401(4) 0.073(3) Uani 1 1 d . . . . . H23 H 1.0099 0.3917 0.4308 0.088 Uiso 1 1 calc R U . . . C49 C 1.0061(5) 0.3373(3) 0.4142(4) 0.071(3) Uani 1 1 d . . . . . H24 H 1.0413 0.3382 0.3868 0.086 Uiso 1 1 calc R U . . . C50 C 0.9728(4) 0.3034(2) 0.4283(3) 0.060(2) Uani 1 1 d . . . . . H25 H 0.9870 0.2814 0.4111 0.072 Uiso 1 1 calc R U . . . C51 C 0.8060(4) 0.28221(19) 0.3707(3) 0.0281(17) Uani 1 1 d . . . . . C52 C 0.7860(4) 0.3193(2) 0.3664(3) 0.043(2) Uani 1 1 d . . . . . H26 H 0.7495 0.3292 0.3892 0.051 Uiso 1 1 calc R U . . . C53 C 0.8182(5) 0.3420(2) 0.3299(3) 0.050(2) Uani 1 1 d . . . . . H27 H 0.8046 0.3674 0.3283 0.060 Uiso 1 1 calc R U . . . C54 C 0.8689(5) 0.3283(2) 0.2964(3) 0.054(2) Uani 1 1 d . . . . . H28 H 0.8905 0.3440 0.2712 0.065 Uiso 1 1 calc R U . . . C55 C 0.8894(4) 0.2914(3) 0.2987(3) 0.050(2) Uani 1 1 d . . . . . H29 H 0.9240 0.2814 0.2746 0.060 Uiso 1 1 calc R U . . . C56 C 0.8587(4) 0.26930(19) 0.3365(3) 0.042(2) Uani 1 1 d . . . . . H30 H 0.8746 0.2442 0.3390 0.050 Uiso 1 1 calc R U . . . C57 C 0.6937(4) 0.2457(2) 0.2862(3) 0.0324(19) Uani 1 1 d . . . . . C58 C 0.6841(4) 0.2781(2) 0.2584(3) 0.0360(19) Uani 1 1 d . . . . . H31 H 0.6574 0.2980 0.2735 0.043 Uiso 1 1 calc R U . . . C59 C 0.7124(4) 0.2822(2) 0.2089(3) 0.044(2) Uani 1 1 d . . . . . H32 H 0.7056 0.3049 0.1903 0.053 Uiso 1 1 calc R U . . . C60 C 0.7500(4) 0.2536(2) 0.1870(3) 0.048(2) Uani 1 1 d . . . . . H33 H 0.7704 0.2565 0.1533 0.057 Uiso 1 1 calc R U . . . C61 C 0.7588(4) 0.2203(2) 0.2140(3) 0.052(2) Uani 1 1 d . . . . . H34 H 0.7837 0.2000 0.1983 0.063 Uiso 1 1 calc R U . . . C62 C 0.7309(4) 0.2167(2) 0.2642(3) 0.045(2) Uani 1 1 d . . . . . H35 H 0.7376 0.1941 0.2831 0.054 Uiso 1 1 calc R U . . . C63 C 0.5377(4) 0.20693(19) 0.2976(3) 0.0288(17) Uani 1 1 d . . . . . C64 C 0.5089(4) 0.2260(2) 0.2525(3) 0.0417(19) Uani 1 1 d . . . . . H36 H 0.5160 0.2519 0.2504 0.050 Uiso 1 1 calc R U . . . C65 C 0.4692(4) 0.2070(3) 0.2100(3) 0.049(2) Uani 1 1 d . . . . . H37 H 0.4505 0.2199 0.1787 0.059 Uiso 1 1 calc R U . . . C66 C 0.4575(4) 0.1704(3) 0.2136(3) 0.057(2) Uani 1 1 d . . . . . H38 H 0.4298 0.1579 0.1848 0.068 Uiso 1 1 calc R U . . . C67 C 0.4846(4) 0.1510(2) 0.2574(4) 0.054(2) Uani 1 1 d . . . . . H39 H 0.4768 0.1251 0.2590 0.064 Uiso 1 1 calc R U . . . C68 C 0.5237(4) 0.1696(2) 0.2997(3) 0.043(2) Uani 1 1 d . . . . . H40 H 0.5413 0.1563 0.3308 0.051 Uiso 1 1 calc R U . . . C69 C 0.4307(4) 0.2232(2) 0.3818(3) 0.0305(18) Uani 1 1 d . . . . . C70 C 0.4215(4) 0.25657(19) 0.3564(3) 0.0342(18) Uani 1 1 d . . . . . H41 H 0.4605 0.2751 0.3629 0.041 Uiso 1 1 calc R U . . . C71 C 0.3567(5) 0.2636(2) 0.3216(3) 0.048(2) Uani 1 1 d . . . . . H42 H 0.3519 0.2869 0.3043 0.057 Uiso 1 1 calc R U . . . C72 C 0.2998(4) 0.2380(2) 0.3117(3) 0.049(2) Uani 1 1 d . . . . . H43 H 0.2553 0.2434 0.2879 0.059 Uiso 1 1 calc R U . . . C73 C 0.3064(5) 0.2043(2) 0.3361(3) 0.059(2) Uani 1 1 d . . . . . H44 H 0.2670 0.1862 0.3287 0.071 Uiso 1 1 calc R U . . . C74 C 0.3721(5) 0.1967(2) 0.3722(3) 0.049(2) Uani 1 1 d . . . . . H45 H 0.3763 0.1736 0.3899 0.059 Uiso 1 1 calc R U . . . C75 C 0.3425(4) 0.2212(2) 0.4850(3) 0.0389(19) Uani 1 1 d . . . . . C76 C 0.3351(5) 0.2571(2) 0.4708(3) 0.054(2) Uani 1 1 d . . . . . H46 H 0.3816 0.2716 0.4711 0.065 Uiso 1 1 calc R U . . . C77 C 0.2649(7) 0.2737(3) 0.4562(3) 0.079(3) Uani 1 1 d . . . . . H47 H 0.2622 0.2990 0.4468 0.095 Uiso 1 1 calc R U . . . C78 C 0.1979(6) 0.2523(4) 0.4556(4) 0.091(4) Uani 1 1 d . . . . . H48 H 0.1482 0.2630 0.4451 0.109 Uiso 1 1 calc R U . . . C79 C 0.2023(5) 0.2161(3) 0.4698(4) 0.085(3) Uani 1 1 d . . . . . H49 H 0.1556 0.2019 0.4694 0.101 Uiso 1 1 calc R U . . . C80 C 0.2738(5) 0.2000(2) 0.4846(3) 0.062(2) Uani 1 1 d . . . . . H50 H 0.2764 0.1747 0.4945 0.074 Uiso 1 1 calc R U . . . C81 C 0.3843(4) 0.1918(2) 0.5932(3) 0.0350(19) Uani 1 1 d . . . . . C82 C 0.3701(4) 0.2258(2) 0.6159(3) 0.050(2) Uani 1 1 d . . . . . H51 H 0.3974 0.2469 0.6049 0.060 Uiso 1 1 calc R U . . . C83 C 0.3162(5) 0.2297(2) 0.6548(4) 0.072(3) Uani 1 1 d . . . . . H52 H 0.3074 0.2531 0.6700 0.087 Uiso 1 1 calc R U . . . C84 C 0.2768(4) 0.1998(3) 0.6704(3) 0.064(3) Uani 1 1 d . . . . . H53 H 0.2397 0.2024 0.6963 0.077 Uiso 1 1 calc R U . . . C85 C 0.2899(4) 0.1655(2) 0.6490(3) 0.048(2) Uani 1 1 d . . . . . H54 H 0.2627 0.1446 0.6609 0.058 Uiso 1 1 calc R U . . . C86 C 0.3429(4) 0.1617(2) 0.6102(3) 0.0402(19) Uani 1 1 d . . . . . H55 H 0.3509 0.1382 0.5951 0.048 Uiso 1 1 calc R U . . . C87 C 0.5286(4) 0.1474(2) 0.6370(3) 0.0338(19) Uani 1 1 d . . . . . C88 C 0.5195(4) 0.1664(2) 0.6836(3) 0.045(2) Uani 1 1 d . . . . . H56 H 0.5383 0.1909 0.6878 0.054 Uiso 1 1 calc R U . . . C89 C 0.4821(5) 0.1490(3) 0.7254(4) 0.065(3) Uani 1 1 d . . . . . H57 H 0.4732 0.1621 0.7570 0.078 Uiso 1 1 calc R U . . . C90 C 0.4591(5) 0.1133(3) 0.7191(4) 0.070(3) Uani 1 1 d . . . . . H58 H 0.4370 0.1010 0.7477 0.084 Uiso 1 1 calc R U . . . C91 C 0.4672(4) 0.0947(2) 0.6726(4) 0.064(3) Uani 1 1 d . . . . . H59 H 0.4497 0.0699 0.6687 0.077 Uiso 1 1 calc R U . . . C92 C 0.5010(4) 0.1122(2) 0.6310(3) 0.052(2) Uani 1 1 d . . . . . H60 H 0.5049 0.0997 0.5983 0.062 Uiso 1 1 calc R U . . . C93 C 0.3725(6) 0.43839(19) 0.7676(3) 0.048(2) Uani 1 1 d . . . . . C94 C 0.3472(6) 0.4314(2) 0.8204(4) 0.057(2) Uani 1 1 d . . . . . C95 C 0.4105(7) 0.4362(2) 0.8552(3) 0.064(3) Uani 1 1 d . . . . . C96 C 0.4788(7) 0.44488(19) 0.8252(4) 0.058(2) Uani 1 1 d . . . . . C97 C 0.5583(7) 0.4470(2) 0.8428(4) 0.061(2) Uani 1 1 d . . . . . C98 C 0.6176(6) 0.4608(2) 0.8122(3) 0.051(2) Uani 1 1 d . . . . . C99 C 0.7024(6) 0.4526(2) 0.8170(4) 0.059(2) Uani 1 1 d . . . . . C100 C 0.7360(6) 0.4749(2) 0.7827(4) 0.059(2) Uani 1 1 d . . . . . C101 C 0.6713(5) 0.4961(2) 0.7543(3) 0.045(2) Uani 1 1 d . . . . . C102 C 0.6798(4) 0.5265(2) 0.7203(3) 0.042(2) Uani 1 1 d . . . . . C103 C 0.6174(5) 0.54103(19) 0.6873(3) 0.0363(19) Uani 1 1 d . . . . . C104 C 0.6170(4) 0.57596(19) 0.6577(3) 0.0349(18) Uani 1 1 d . . . . . C105 C 0.5427(4) 0.58013(19) 0.6337(3) 0.0381(19) Uani 1 1 d . . . . . C106 C 0.4989(4) 0.54691(19) 0.6440(3) 0.0350(18) Uani 1 1 d . . . . . C107 C 0.4261(4) 0.53644(18) 0.6187(3) 0.0332(18) Uani 1 1 d . . . . . C108 C 0.3899(4) 0.5027(2) 0.6290(3) 0.0379(19) Uani 1 1 d . . . . . C109 C 0.3335(4) 0.4828(2) 0.5916(3) 0.0389(19) Uani 1 1 d . . . . . C110 C 0.3070(4) 0.4532(2) 0.6192(3) 0.0395(19) Uani 1 1 d . . . . . C111 C 0.3449(4) 0.4542(2) 0.6722(3) 0.042(2) Uani 1 1 d . . . . . C112 C 0.3273(5) 0.43537(19) 0.7176(3) 0.044(2) Uani 1 1 d . . . . . C113 C 0.2643(6) 0.4280(3) 0.8344(3) 0.065(3) Uani 1 1 d . . . . . C114 C 0.2187(6) 0.4591(3) 0.8334(4) 0.083(3) Uani 1 1 d . . . . . H61 H 0.2394 0.4814 0.8205 0.100 Uiso 1 1 calc R U . . . C115 C 0.1458(8) 0.4591(3) 0.8499(5) 0.111(4) Uani 1 1 d . . . . . H62 H 0.1182 0.4817 0.8529 0.133 Uiso 1 1 calc R U . . . C116 C 0.1110(6) 0.4263(4) 0.8626(5) 0.126(4) Uani 1 1 d . . . . . H63 H 0.0562 0.4252 0.8669 0.151 Uiso 1 1 calc R U . . . C117 C 0.1579(9) 0.3943(4) 0.8689(5) 0.150(5) Uani 1 1 d . U . . . H64 H 0.1380 0.3724 0.8834 0.180 Uiso 1 1 calc R U . . . C118 C 0.2359(7) 0.3961(3) 0.8528(4) 0.116(4) Uani 1 1 d . . . . . H65 H 0.2683 0.3748 0.8551 0.139 Uiso 1 1 calc R U . . . C119 C 0.4058(6) 0.4372(3) 0.9143(4) 0.078(3) Uani 1 1 d . . . . . C120 C 0.4252(6) 0.4685(2) 0.9426(4) 0.086(3) Uani 1 1 d . . . . . H66 H 0.4446 0.4894 0.9250 0.103 Uiso 1 1 calc R U . . . C121 C 0.4164(7) 0.4699(3) 0.9975(4) 0.107(4) Uani 1 1 d . . . . . H67 H 0.4308 0.4916 1.0170 0.128 Uiso 1 1 calc R U . . . C122 C 0.3872(8) 0.4400(4) 1.0234(4) 0.135(5) Uani 1 1 d . . . . . H68 H 0.3769 0.4417 1.0598 0.161 Uiso 1 1 calc R U . . . C123 C 0.3736(7) 0.4088(3) 0.9966(5) 0.128(5) Uani 1 1 d . . . . . H69 H 0.3577 0.3873 1.0145 0.154 Uiso 1 1 calc R U . . . C124 C 0.3827(7) 0.4076(3) 0.9422(4) 0.129(5) Uani 1 1 d . . . . . H70 H 0.3723 0.3851 0.9237 0.155 Uiso 1 1 calc R U . . . C125 C 0.5839(6) 0.4340(2) 0.8986(4) 0.080(3) Uani 1 1 d . . . . . C126 C 0.6420(7) 0.4560(3) 0.9280(4) 0.096(3) Uani 1 1 d . . . . . H71 H 0.6580 0.4788 0.9139 0.115 Uiso 1 1 calc R U . . . C127 C 0.6753(7) 0.4437(3) 0.9774(4) 0.119(4) Uani 1 1 d . . . . . H72 H 0.7115 0.4586 0.9984 0.143 Uiso 1 1 calc R U . . . C128 C 0.6539(9) 0.4092(3) 0.9948(4) 0.141(5) Uani 1 1 d . . . . . H73 H 0.6779 0.4001 1.0275 0.169 Uiso 1 1 calc R U . . . C129 C 0.5997(8) 0.3878(3) 0.9667(5) 0.117(4) Uani 1 1 d . . . . . H74 H 0.5852 0.3646 0.9803 0.141 Uiso 1 1 calc R U . . . C130 C 0.5658(6) 0.4001(2) 0.9179(4) 0.093(3) Uani 1 1 d . . . . . H75 H 0.5295 0.3847 0.8977 0.111 Uiso 1 1 calc R U . . . C131 C 0.7425(6) 0.4226(2) 0.8481(4) 0.087(3) Uani 1 1 d . . . . . C132 C 0.8105(7) 0.4285(3) 0.8811(4) 0.115(4) Uani 1 1 d . . . . . H76 H 0.8332 0.4524 0.8833 0.138 Uiso 1 1 calc R U . . . C133 C 0.8467(7) 0.3991(3) 0.9118(4) 0.129(4) Uani 1 1 d . . . . . H77 H 0.8943 0.4032 0.9333 0.154 Uiso 1 1 calc R U . . . C134 C 0.8116(8) 0.3637(3) 0.9100(5) 0.131(4) Uani 1 1 d . U . . . H78 H 0.8332 0.3444 0.9319 0.158 Uiso 1 1 calc R U . . . C135 C 0.7470(6) 0.3580(2) 0.8766(4) 0.091(3) Uani 1 1 d . . . . . H79 H 0.7237 0.3342 0.8746 0.109 Uiso 1 1 calc R U . . . C136 C 0.7134(5) 0.3865(2) 0.8446(3) 0.067(2) Uani 1 1 d . . . . . H80 H 0.6698 0.3812 0.8200 0.081 Uiso 1 1 calc R U . . . C137 C 0.8162(6) 0.4720(3) 0.7630(5) 0.077(3) Uani 1 1 d . . . . . C138 C 0.8836(8) 0.4841(2) 0.7927(6) 0.133(5) Uani 1 1 d . . . . . H81 H 0.8812 0.4948 0.8269 0.160 Uiso 1 1 calc R U . . . C139 C 0.9575(8) 0.4797(4) 0.7689(7) 0.154(6) Uani 1 1 d . . . . . H82 H 1.0052 0.4836 0.7903 0.185 Uiso 1 1 calc R U . . . C140 C 0.9612(9) 0.4696(3) 0.7146(8) 0.145(6) Uani 1 1 d . . . . . H83 H 1.0082 0.4725 0.6971 0.174 Uiso 1 1 calc R U . . . C141 C 0.8957(9) 0.4560(3) 0.6891(6) 0.140(5) Uani 1 1 d . U . . . H84 H 0.8980 0.4443 0.6555 0.169 Uiso 1 1 calc R U . . . C142 C 0.8231(7) 0.4591(3) 0.7120(7) 0.109(4) Uani 1 1 d . . . . . H85 H 0.7766 0.4520 0.6912 0.131 Uiso 1 1 calc R U . . . C143 C 0.7567(5) 0.5458(2) 0.7289(4) 0.050(2) Uani 1 1 d . . . . . C144 C 0.7766(6) 0.5617(2) 0.7771(4) 0.062(2) Uani 1 1 d . . . . . H86 H 0.7412 0.5598 0.8043 0.074 Uiso 1 1 calc R U . . . C145 C 0.8470(7) 0.5806(2) 0.7878(4) 0.082(3) Uani 1 1 d . . . . . H87 H 0.8603 0.5910 0.8219 0.098 Uiso 1 1 calc R U . . . C146 C 0.8974(6) 0.5837(2) 0.7475(5) 0.086(3) Uani 1 1 d . . . . . H88 H 0.9456 0.5967 0.7540 0.103 Uiso 1 1 calc R U . . . C147 C 0.8779(6) 0.5679(3) 0.6970(4) 0.079(3) Uani 1 1 d . . . . . H89 H 0.9122 0.5703 0.6693 0.095 Uiso 1 1 calc R U . . . C148 C 0.8072(5) 0.5487(2) 0.6888(4) 0.058(2) Uani 1 1 d . . . . . H90 H 0.7936 0.5374 0.6553 0.069 Uiso 1 1 calc R U . . . C149 C 0.6824(4) 0.6029(2) 0.6536(3) 0.0389(19) Uani 1 1 d . . . . . C150 C 0.7022(4) 0.6281(2) 0.6931(3) 0.041(2) Uani 1 1 d . . . . . H91 H 0.6752 0.6279 0.7247 0.049 Uiso 1 1 calc R U . . . C151 C 0.7610(5) 0.6538(2) 0.6875(4) 0.061(2) Uani 1 1 d . . . . . H92 H 0.7748 0.6708 0.7155 0.073 Uiso 1 1 calc R U . . . C152 C 0.7990(5) 0.6548(2) 0.6420(5) 0.076(3) Uani 1 1 d . . . . . H93 H 0.8382 0.6729 0.6380 0.091 Uiso 1 1 calc R U . . . C153 C 0.7811(5) 0.6296(3) 0.6017(4) 0.074(3) Uani 1 1 d . . . . . H94 H 0.8091 0.6297 0.5706 0.089 Uiso 1 1 calc R U . . . C154 C 0.7216(5) 0.6042(2) 0.6077(3) 0.058(2) Uani 1 1 d . . . . . H95 H 0.7074 0.5874 0.5796 0.070 Uiso 1 1 calc R U . . . C155 C 0.5138(4) 0.61451(19) 0.6060(3) 0.0350(18) Uani 1 1 d . . . . . C156 C 0.5453(4) 0.6271(2) 0.5598(3) 0.043(2) Uani 1 1 d . . . . . H96 H 0.5850 0.6134 0.5442 0.052 Uiso 1 1 calc R U . . . C157 C 0.5177(5) 0.6600(2) 0.5372(3) 0.050(2) Uani 1 1 d . . . . . H97 H 0.5386 0.6685 0.5055 0.060 Uiso 1 1 calc R U . . . C158 C 0.4616(5) 0.6804(2) 0.5590(4) 0.053(2) Uani 1 1 d . . . . . H98 H 0.4434 0.7028 0.5430 0.064 Uiso 1 1 calc R U . . . C159 C 0.4319(4) 0.6679(2) 0.6048(3) 0.041(2) Uani 1 1 d . . . . . H99 H 0.3931 0.6821 0.6206 0.050 Uiso 1 1 calc R U . . . C160 C 0.4573(4) 0.6354(2) 0.6281(3) 0.0369(19) Uani 1 1 d . . . . . H100 H 0.4357 0.6272 0.6596 0.044 Uiso 1 1 calc R U . . . C161 C 0.3769(4) 0.56092(18) 0.5824(3) 0.0300(17) Uani 1 1 d . . . . . C162 C 0.3046(4) 0.57147(18) 0.5985(3) 0.0384(19) Uani 1 1 d . . . . . H101 H 0.2889 0.5636 0.6320 0.046 Uiso 1 1 calc R U . . . C163 C 0.2551(4) 0.5934(2) 0.5662(3) 0.047(2) Uani 1 1 d . . . . . H102 H 0.2050 0.6000 0.5774 0.057 Uiso 1 1 calc R U . . . C164 C 0.2773(5) 0.60593(19) 0.5176(3) 0.049(2) Uani 1 1 d . . . . . H103 H 0.2439 0.6219 0.4961 0.058 Uiso 1 1 calc R U . . . C165 C 0.3490(5) 0.59477(19) 0.5012(3) 0.046(2) Uani 1 1 d . . . . . H104 H 0.3650 0.6024 0.4676 0.055 Uiso 1 1 calc R U . . . C166 C 0.3972(4) 0.57241(18) 0.5339(3) 0.0379(19) Uani 1 1 d . . . . . H105 H 0.4462 0.5648 0.5222 0.045 Uiso 1 1 calc R U . . . C167 C 0.3230(4) 0.49021(17) 0.5337(3) 0.0386(19) Uani 1 1 d . . . . . C168 C 0.2541(5) 0.50431(19) 0.5081(3) 0.051(2) Uani 1 1 d . . . . . H106 H 0.2093 0.5086 0.5274 0.061 Uiso 1 1 calc R U . . . C169 C 0.2515(5) 0.5121(2) 0.4538(4) 0.057(2) Uani 1 1 d . . . . . H107 H 0.2045 0.5216 0.4362 0.068 Uiso 1 1 calc R U . . . C170 C 0.3166(6) 0.5063(2) 0.4252(3) 0.063(2) Uani 1 1 d . . . . . H108 H 0.3143 0.5123 0.3884 0.075 Uiso 1 1 calc R U . . . C171 C 0.3839(5) 0.4920(2) 0.4500(4) 0.062(2) Uani 1 1 d . . . . . H109 H 0.4281 0.4875 0.4302 0.075 Uiso 1 1 calc R U . . . C172 C 0.3884(4) 0.48388(18) 0.5038(3) 0.043(2) Uani 1 1 d . . . . . H110 H 0.4356 0.4740 0.5208 0.051 Uiso 1 1 calc R U . . . C173 C 0.2596(5) 0.4221(2) 0.5938(3) 0.048(2) Uani 1 1 d . . . . . C174 C 0.1865(5) 0.4279(2) 0.5660(4) 0.069(3) Uani 1 1 d . . . . . H111 H 0.1654 0.4521 0.5629 0.083 Uiso 1 1 calc R U . . . C175 C 0.1442(5) 0.3984(3) 0.5428(4) 0.077(3) Uani 1 1 d . . . . . H112 H 0.0940 0.4025 0.5246 0.092 Uiso 1 1 calc R U . . . C176 C 0.1742(7) 0.3635(3) 0.5460(4) 0.078(3) Uani 1 1 d . . . . . H113 H 0.1455 0.3435 0.5297 0.094 Uiso 1 1 calc R U . . . C177 C 0.2452(6) 0.3578(2) 0.5726(4) 0.071(3) Uani 1 1 d . . . . . H114 H 0.2661 0.3335 0.5749 0.085 Uiso 1 1 calc R U . . . C178 C 0.2879(5) 0.3864(2) 0.5963(3) 0.057(2) Uani 1 1 d . . . . . H115 H 0.3376 0.3815 0.6147 0.068 Uiso 1 1 calc R U . . . C179 C 0.2573(5) 0.4105(2) 0.7160(3) 0.048(2) Uani 1 1 d . . . . . C180 C 0.1832(6) 0.4237(2) 0.6996(3) 0.066(3) Uani 1 1 d . . . . . H116 H 0.1763 0.4490 0.6905 0.079 Uiso 1 1 calc R U . . . C181 C 0.1180(5) 0.4000(3) 0.6965(4) 0.095(3) Uani 1 1 d . . . . . H117 H 0.0672 0.4093 0.6856 0.114 Uiso 1 1 calc R U . . . C182 C 0.1269(5) 0.3630(3) 0.7092(4) 0.083(3) Uani 1 1 d . . . . . H118 H 0.0829 0.3468 0.7065 0.100 Uiso 1 1 calc R U . . . C183 C 0.2018(6) 0.3499(2) 0.7260(3) 0.076(3) Uani 1 1 d . . . . . H119 H 0.2098 0.3247 0.7351 0.091 Uiso 1 1 calc R U . . . C184 C 0.2645(5) 0.3745(2) 0.7290(3) 0.058(2) Uani 1 1 d . . . . . H120 H 0.3152 0.3655 0.7410 0.070 Uiso 1 1 calc R U . . . C185 C 0.5770(5) 0.27309(18) 0.5639(3) 0.042(2) Uani 1 1 d . . . . . H121 H 0.5374 0.2549 0.5572 0.050 Uiso 1 1 calc R U . . . C186 C 0.5571(4) 0.3050(2) 0.5885(3) 0.044(2) Uani 1 1 d . . . . . H122 H 0.5043 0.3092 0.5964 0.053 Uiso 1 1 calc R U . . . C187 C 0.6151(5) 0.33117(19) 0.6015(3) 0.0355(18) Uani 1 1 d . . . . . C188 C 0.6886(4) 0.32378(19) 0.5877(3) 0.0385(19) Uani 1 1 d . . . . . H123 H 0.7304 0.3406 0.5960 0.046 Uiso 1 1 calc R U . . . C189 C 0.7019(4) 0.2911(2) 0.5610(3) 0.0362(19) Uani 1 1 d . . . . . H124 H 0.7535 0.2866 0.5508 0.043 Uiso 1 1 calc R U . . . C190 C 0.5100(4) 0.4199(2) 0.6301(3) 0.044(2) Uani 1 1 d . . . . . H125 H 0.4660 0.4337 0.6156 0.052 Uiso 1 1 calc R U . . . C191 C 0.5289(4) 0.3875(2) 0.6056(3) 0.045(2) Uani 1 1 d . . . . . H126 H 0.4976 0.3790 0.5752 0.054 Uiso 1 1 calc R U . . . C192 C 0.5942(4) 0.36725(19) 0.6259(3) 0.0397(19) Uani 1 1 d . . . . . C193 C 0.6373(4) 0.3806(2) 0.6695(3) 0.042(2) Uani 1 1 d . . . . . H127 H 0.6825 0.3677 0.6842 0.051 Uiso 1 1 calc R U . . . C194 C 0.6141(4) 0.4136(2) 0.6925(3) 0.043(2) Uani 1 1 d . . . . . H128 H 0.6444 0.4227 0.7230 0.051 Uiso 1 1 calc R U . . . 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 0.0311(5) 0.0240(5) 0.0306(5) 0.0019(4) 0.0021(4) 0.0012(4) Zn2 0.0616(6) 0.0268(5) 0.0379(6) -0.0033(5) -0.0102(5) 0.0030(4) N1 0.031(4) 0.020(3) 0.027(3) -0.001(3) 0.009(3) -0.003(3) N2 0.049(4) 0.016(3) 0.023(3) -0.004(3) 0.000(3) 0.002(3) N3 0.038(4) 0.026(3) 0.030(4) 0.011(3) 0.010(4) -0.008(3) N4 0.033(4) 0.030(3) 0.016(3) -0.001(3) 0.001(3) -0.001(3) N5 0.081(6) 0.040(4) 0.033(5) 0.008(4) -0.008(4) -0.007(4) N6 0.073(5) 0.026(4) 0.028(4) 0.009(3) -0.015(4) -0.003(4) N7 0.047(4) 0.035(4) 0.031(4) 0.006(3) -0.010(3) 0.009(4) N8 0.059(4) 0.026(4) 0.030(4) 0.001(4) -0.006(3) 0.003(3) N9 0.018(3) 0.019(3) 0.050(4) -0.002(3) 0.003(3) 0.006(3) N10 0.043(4) 0.036(4) 0.039(4) -0.004(4) -0.009(4) -0.002(3) C1 0.015(4) 0.031(5) 0.022(4) -0.012(4) 0.006(4) -0.003(4) C2 0.033(5) 0.011(4) 0.023(4) 0.002(4) -0.001(4) -0.005(4) C3 0.030(5) 0.023(4) 0.025(4) -0.006(4) -0.002(4) 0.009(4) C4 0.020(5) 0.025(4) 0.029(4) -0.007(4) -0.006(4) 0.002(4) C5 0.027(5) 0.020(4) 0.034(5) -0.007(4) 0.002(4) 0.006(4) C6 0.037(5) 0.021(4) 0.033(5) 0.006(4) 0.011(4) 0.003(4) C7 0.022(5) 0.022(4) 0.042(5) 0.004(4) 0.013(4) 0.003(4) C8 0.029(5) 0.021(4) 0.037(5) 0.004(4) 0.009(4) 0.000(4) C9 0.034(5) 0.029(5) 0.031(5) 0.004(4) 0.006(4) 0.003(4) C10 0.038(5) 0.020(4) 0.035(5) 0.006(4) 0.015(5) 0.007(4) C11 0.038(5) 0.023(4) 0.028(5) 0.009(4) -0.001(5) 0.015(4) C12 0.025(5) 0.024(4) 0.042(6) -0.008(4) 0.010(4) 0.008(3) C13 0.043(5) 0.032(5) 0.017(5) -0.005(4) 0.004(4) 0.011(4) C14 0.025(5) 0.018(4) 0.032(5) -0.001(4) -0.004(4) 0.004(3) C15 0.020(5) 0.020(4) 0.038(5) -0.003(4) 0.002(4) 0.004(3) C16 0.029(5) 0.023(4) 0.033(5) -0.002(4) 0.006(5) -0.012(3) C17 0.040(6) 0.025(4) 0.029(5) 0.000(4) 0.000(4) -0.007(4) C18 0.019(5) 0.028(4) 0.038(5) -0.004(4) 0.012(4) -0.006(3) C19 0.044(5) 0.018(4) 0.019(5) -0.003(4) 0.007(4) -0.004(4) C20 0.054(6) 0.012(4) 0.021(4) -0.002(4) 0.011(4) -0.012(4) C21 0.031(4) 0.033(5) 0.028(5) 0.002(5) -0.009(4) -0.001(4) C22 0.060(5) 0.033(5) 0.028(5) -0.001(5) -0.001(4) -0.003(4) C23 0.059(6) 0.075(7) 0.048(6) 0.025(7) 0.002(5) 0.013(5) C24 0.067(6) 0.062(8) 0.071(8) 0.031(6) 0.013(6) -0.007(5) C25 0.084(7) 0.037(6) 0.068(7) 0.012(6) 0.001(6) -0.009(5) C26 0.049(5) 0.047(6) 0.047(5) 0.004(6) 0.003(4) -0.007(4) C27 0.044(6) 0.040(5) 0.046(6) 0.003(5) -0.009(5) -0.013(4) C28 0.052(6) 0.049(6) 0.079(8) 0.008(6) -0.013(5) -0.012(5) C29 0.076(8) 0.067(8) 0.090(9) 0.023(7) -0.025(7) -0.012(6) C30 0.096(9) 0.051(7) 0.142(12) 0.040(9) -0.029(9) 0.012(6) C31 0.078(8) 0.066(7) 0.133(11) -0.003(8) 0.015(7) 0.029(6) C32 0.066(6) 0.049(6) 0.103(9) -0.002(6) -0.009(6) 0.015(5) C33 0.025(5) 0.032(5) 0.057(6) 0.012(4) 0.012(5) -0.001(4) C34 0.029(5) 0.041(5) 0.063(7) 0.006(5) -0.006(5) -0.001(4) C35 0.044(6) 0.048(5) 0.081(7) 0.014(5) -0.007(6) -0.002(4) C36 0.041(6) 0.072(7) 0.083(8) 0.049(6) -0.014(6) 0.000(5) C37 0.042(7) 0.079(7) 0.111(9) 0.048(7) 0.009(6) 0.011(5) C38 0.056(6) 0.062(6) 0.084(7) 0.041(5) 0.013(6) 0.007(5) C39 0.033(6) 0.032(5) 0.043(6) -0.001(4) -0.005(5) -0.007(4) C40 0.037(5) 0.051(5) 0.057(6) -0.010(5) -0.001(5) 0.001(4) C41 0.070(7) 0.077(7) 0.056(6) -0.012(5) 0.003(6) -0.010(5) C42 0.065(7) 0.059(6) 0.079(8) -0.005(6) -0.019(6) -0.013(5) C43 0.045(6) 0.079(7) 0.060(7) 0.003(6) -0.001(6) -0.010(5) C44 0.038(6) 0.068(6) 0.040(5) 0.006(5) -0.014(5) -0.007(4) C45 0.028(5) 0.048(6) 0.029(5) 0.009(5) -0.001(4) 0.005(4) C46 0.030(5) 0.052(6) 0.075(6) 0.011(6) -0.002(4) 0.002(5) C47 0.062(6) 0.035(6) 0.099(8) 0.014(6) -0.016(6) -0.012(5) C48 0.055(7) 0.072(8) 0.091(9) 0.036(7) -0.014(6) -0.025(6) C49 0.049(6) 0.097(8) 0.069(7) 0.023(7) 0.009(5) -0.022(6) C50 0.049(5) 0.053(6) 0.076(7) 0.004(5) 0.004(5) -0.010(5) C51 0.036(5) 0.022(5) 0.024(4) 0.004(4) -0.010(4) -0.005(4) C52 0.039(5) 0.045(6) 0.046(5) 0.009(5) 0.014(4) -0.005(4) C53 0.066(6) 0.029(5) 0.055(6) 0.000(5) 0.000(5) -0.009(5) C54 0.067(6) 0.045(6) 0.052(6) 0.006(5) 0.015(5) -0.009(5) C55 0.039(5) 0.075(7) 0.037(5) 0.000(5) 0.014(4) -0.006(5) C56 0.044(5) 0.041(5) 0.040(5) -0.003(5) 0.010(4) 0.000(4) C57 0.025(4) 0.033(5) 0.038(5) -0.023(5) 0.002(4) -0.001(4) C58 0.034(4) 0.034(5) 0.040(5) 0.013(5) 0.001(4) 0.014(4) C59 0.060(5) 0.035(5) 0.039(6) 0.008(5) 0.009(4) 0.000(4) C60 0.048(5) 0.055(6) 0.040(5) 0.001(6) 0.009(4) -0.009(5) C61 0.062(6) 0.041(6) 0.056(6) -0.010(5) 0.015(5) 0.010(4) C62 0.062(5) 0.038(5) 0.036(5) 0.014(5) 0.012(4) -0.013(4) C63 0.040(5) 0.024(5) 0.023(5) 0.008(4) 0.008(4) 0.009(4) C64 0.055(5) 0.037(5) 0.034(5) 0.000(5) 0.011(4) 0.002(4) C65 0.057(6) 0.062(7) 0.028(5) 0.003(5) 0.000(4) 0.006(5) C66 0.066(6) 0.057(7) 0.045(6) -0.011(6) -0.008(5) -0.012(5) C67 0.061(6) 0.032(5) 0.069(7) -0.012(6) 0.011(5) -0.004(4) C68 0.056(5) 0.034(6) 0.039(5) 0.005(5) 0.001(4) 0.004(4) C69 0.027(5) 0.033(5) 0.032(5) -0.005(4) 0.003(4) -0.005(4) C70 0.037(5) 0.031(5) 0.034(5) 0.005(4) -0.001(4) -0.002(4) C71 0.057(6) 0.040(5) 0.046(6) 0.003(5) 0.006(5) 0.004(5) C72 0.051(6) 0.046(6) 0.047(5) 0.004(5) -0.017(4) 0.013(5) C73 0.050(6) 0.058(7) 0.067(6) -0.011(5) -0.005(5) -0.012(5) C74 0.048(5) 0.043(5) 0.057(6) 0.005(5) -0.002(5) 0.000(5) C75 0.040(6) 0.041(5) 0.037(5) 0.022(5) 0.009(4) 0.012(5) C76 0.048(6) 0.074(7) 0.042(5) 0.010(5) 0.015(5) 0.022(5) C77 0.083(8) 0.089(8) 0.073(7) 0.037(6) 0.045(6) 0.038(7) C78 0.047(7) 0.152(11) 0.078(7) 0.057(8) 0.029(6) 0.055(7) C79 0.040(7) 0.125(9) 0.089(8) 0.048(7) 0.007(5) 0.002(6) C80 0.039(6) 0.097(7) 0.050(6) 0.032(5) 0.002(5) 0.012(6) C81 0.038(5) 0.027(5) 0.040(5) -0.003(5) -0.002(4) 0.000(4) C82 0.044(5) 0.054(6) 0.054(6) 0.001(5) 0.008(5) -0.026(4) C83 0.067(6) 0.064(7) 0.089(8) -0.016(6) 0.031(6) -0.013(5) C84 0.045(6) 0.093(8) 0.056(6) -0.015(6) 0.013(5) -0.001(6) C85 0.033(5) 0.060(6) 0.053(6) 0.013(5) 0.009(5) -0.011(4) C86 0.038(5) 0.043(5) 0.039(5) 0.000(4) 0.001(4) -0.005(4) C87 0.029(4) 0.044(6) 0.027(5) -0.003(5) -0.007(4) -0.008(4) C88 0.040(5) 0.063(6) 0.031(5) 0.010(6) 0.001(4) 0.006(4) C89 0.072(7) 0.071(7) 0.050(7) 0.000(6) 0.000(5) 0.039(6) C90 0.057(6) 0.099(9) 0.059(8) 0.048(7) 0.029(5) 0.025(6) C91 0.053(6) 0.065(7) 0.077(7) 0.027(7) 0.016(6) 0.009(5) C92 0.037(5) 0.064(7) 0.054(6) 0.011(6) 0.004(5) -0.010(4) C93 0.084(7) 0.029(5) 0.034(6) 0.000(4) 0.014(6) 0.006(5) C94 0.095(8) 0.037(5) 0.041(6) -0.001(5) 0.012(7) 0.000(5) C95 0.126(9) 0.027(5) 0.035(6) -0.007(5) -0.007(7) -0.009(5) C96 0.111(9) 0.016(5) 0.050(7) 0.007(5) 0.020(7) 0.001(5) C97 0.093(8) 0.031(5) 0.055(7) 0.006(5) -0.022(7) -0.002(5) C98 0.085(8) 0.027(5) 0.040(6) 0.003(5) -0.011(6) -0.010(5) C99 0.076(7) 0.034(6) 0.060(6) 0.005(5) -0.036(6) -0.002(5) C100 0.076(8) 0.026(5) 0.071(7) 0.011(5) -0.030(6) -0.005(5) C101 0.054(6) 0.032(5) 0.046(6) -0.002(5) -0.019(5) -0.003(5) C102 0.052(6) 0.029(5) 0.042(5) 0.004(5) -0.009(5) 0.007(5) C103 0.039(5) 0.030(5) 0.038(5) -0.005(4) -0.007(4) 0.011(4) C104 0.042(5) 0.028(5) 0.035(5) -0.007(4) 0.005(4) 0.002(4) C105 0.042(5) 0.040(5) 0.032(5) 0.000(4) 0.005(4) 0.010(4) C106 0.048(5) 0.024(5) 0.034(5) 0.003(4) 0.010(5) 0.001(5) C107 0.045(5) 0.020(5) 0.035(5) -0.008(4) 0.006(4) 0.000(4) C108 0.036(5) 0.034(5) 0.042(6) -0.006(5) -0.006(4) 0.012(4) C109 0.056(5) 0.033(5) 0.028(5) 0.011(5) -0.001(4) 0.004(4) C110 0.043(5) 0.034(5) 0.039(6) -0.013(5) -0.010(4) 0.007(4) C111 0.044(5) 0.033(5) 0.048(6) 0.008(5) 0.000(5) 0.003(4) C112 0.067(6) 0.026(5) 0.039(6) -0.005(5) -0.003(5) -0.003(4) C113 0.100(8) 0.036(6) 0.062(6) -0.004(5) 0.022(6) 0.005(6) C114 0.078(8) 0.084(9) 0.091(8) 0.009(6) 0.021(7) 0.003(7) C115 0.112(10) 0.086(9) 0.137(11) 0.009(8) 0.026(9) -0.008(8) C116 0.083(8) 0.141(11) 0.159(12) 0.005(10) 0.050(8) -0.004(9) C117 0.147(8) 0.125(8) 0.183(9) 0.003(8) 0.046(8) -0.010(7) C118 0.132(10) 0.070(8) 0.155(11) -0.005(8) 0.064(9) 0.001(7) C119 0.158(9) 0.025(6) 0.049(7) -0.003(6) 0.004(6) -0.006(5) C120 0.163(10) 0.050(7) 0.044(7) -0.003(6) 0.001(6) 0.010(6) C121 0.198(12) 0.070(8) 0.052(8) -0.013(7) 0.001(7) 0.022(7) C122 0.284(16) 0.065(8) 0.058(8) 0.014(8) 0.039(9) 0.025(9) C123 0.264(15) 0.059(8) 0.070(9) 0.011(7) 0.061(9) -0.020(8) C124 0.280(16) 0.056(8) 0.058(8) -0.003(7) 0.053(9) -0.021(8) C125 0.132(9) 0.039(6) 0.063(7) 0.006(6) -0.038(7) -0.014(6) C126 0.168(11) 0.074(7) 0.045(7) 0.004(6) -0.002(7) 0.011(7) C127 0.180(12) 0.092(10) 0.078(9) 0.006(8) -0.039(8) 0.006(8) C128 0.294(18) 0.060(8) 0.063(8) 0.009(8) -0.027(10) -0.002(10) C129 0.224(14) 0.051(7) 0.071(9) 0.026(7) -0.027(9) -0.010(8) C130 0.193(11) 0.032(6) 0.050(7) 0.005(6) -0.008(7) -0.007(6) C131 0.117(9) 0.049(7) 0.083(7) -0.001(6) -0.060(7) -0.002(6) C132 0.152(11) 0.072(7) 0.110(9) 0.027(7) -0.062(8) -0.002(7) C133 0.147(10) 0.098(9) 0.125(10) 0.026(8) -0.088(8) -0.003(8) C134 0.150(8) 0.098(7) 0.138(8) 0.021(7) -0.037(7) 0.000(7) C135 0.114(8) 0.046(6) 0.104(8) 0.025(6) -0.038(7) -0.001(6) C136 0.097(7) 0.040(6) 0.060(6) 0.001(5) -0.024(5) 0.007(5) C137 0.061(9) 0.045(7) 0.116(10) 0.004(7) -0.043(8) -0.010(6) C138 0.090(9) 0.047(6) 0.252(16) -0.019(8) -0.048(12) 0.002(6) C139 0.070(10) 0.154(13) 0.229(18) -0.077(13) -0.052(11) 0.022(8) C140 0.103(12) 0.081(9) 0.25(2) -0.021(11) 0.021(13) -0.008(7) C141 0.075(8) 0.109(9) 0.237(13) -0.045(9) 0.014(10) -0.011(8) C142 0.072(10) 0.051(7) 0.202(16) -0.006(9) -0.011(10) -0.001(6) C143 0.056(6) 0.030(5) 0.061(7) 0.001(5) -0.011(6) 0.002(5) C144 0.081(7) 0.040(5) 0.061(7) -0.006(5) -0.012(6) -0.001(5) C145 0.103(9) 0.051(6) 0.087(9) 0.002(6) -0.028(8) -0.003(6) C146 0.075(8) 0.059(7) 0.114(10) 0.009(8) -0.047(8) 0.003(6) C147 0.054(7) 0.081(7) 0.101(9) 0.018(7) 0.003(6) 0.009(6) C148 0.051(6) 0.041(5) 0.079(7) -0.009(5) -0.013(6) 0.011(5) C149 0.036(5) 0.046(5) 0.034(5) -0.005(5) 0.000(5) 0.013(4) C150 0.030(5) 0.039(5) 0.054(6) -0.004(5) 0.005(4) 0.000(4) C151 0.055(6) 0.053(6) 0.075(7) -0.021(5) 0.008(5) -0.001(5) C152 0.071(7) 0.052(7) 0.106(9) 0.018(7) 0.020(7) 0.003(5) C153 0.050(6) 0.097(8) 0.078(8) 0.025(7) 0.024(6) 0.009(6) C154 0.051(6) 0.077(7) 0.046(6) 0.006(5) 0.004(5) 0.006(5) C155 0.045(5) 0.030(5) 0.029(5) 0.003(4) 0.000(4) 0.003(4) C156 0.051(5) 0.038(5) 0.040(6) -0.006(5) -0.006(5) 0.003(4) C157 0.067(6) 0.045(6) 0.038(5) 0.010(5) -0.005(5) -0.009(5) C158 0.070(6) 0.021(5) 0.068(7) -0.004(5) -0.007(5) 0.001(5) C159 0.049(5) 0.030(5) 0.045(6) 0.000(5) -0.003(5) 0.007(4) C160 0.037(5) 0.035(5) 0.039(5) 0.005(5) 0.001(4) -0.005(4) C161 0.029(5) 0.032(5) 0.029(5) 0.001(4) 0.004(4) 0.001(4) C162 0.043(5) 0.042(5) 0.029(5) 0.002(4) -0.007(5) -0.005(4) C163 0.048(5) 0.045(5) 0.048(6) -0.007(5) -0.004(5) 0.012(4) C164 0.054(6) 0.048(5) 0.040(6) 0.014(5) -0.013(5) 0.011(4) C165 0.049(6) 0.044(5) 0.045(5) 0.018(5) 0.008(5) 0.004(4) C166 0.039(5) 0.032(5) 0.043(5) 0.000(4) 0.005(5) 0.001(4) C167 0.043(5) 0.026(5) 0.047(6) 0.005(4) 0.002(5) 0.006(4) C168 0.060(6) 0.049(5) 0.043(6) 0.001(5) -0.001(5) 0.004(4) C169 0.057(6) 0.058(6) 0.053(7) -0.004(5) -0.012(5) 0.000(4) C170 0.081(7) 0.069(6) 0.038(5) -0.003(5) 0.000(6) -0.005(5) C171 0.069(7) 0.064(6) 0.052(7) -0.004(5) -0.009(5) 0.012(5) C172 0.043(5) 0.040(5) 0.044(6) -0.007(5) -0.008(5) 0.007(4) C173 0.052(6) 0.051(6) 0.042(5) -0.002(5) 0.007(5) 0.003(5) C174 0.055(6) 0.053(6) 0.098(8) 0.004(6) -0.001(6) -0.005(5) C175 0.066(6) 0.079(7) 0.080(7) 0.005(7) -0.028(5) -0.021(6) C176 0.106(9) 0.065(8) 0.060(7) 0.003(6) -0.022(6) -0.044(7) C177 0.104(8) 0.041(6) 0.065(7) -0.007(5) -0.010(6) -0.026(6) C178 0.061(6) 0.046(6) 0.063(6) -0.004(5) 0.001(5) -0.001(5) C179 0.049(6) 0.036(6) 0.056(6) 0.009(5) -0.006(5) 0.006(5) C180 0.076(7) 0.054(6) 0.072(7) 0.023(5) 0.025(6) 0.014(6) C181 0.052(7) 0.090(8) 0.143(10) 0.020(8) 0.015(6) -0.002(6) C182 0.046(7) 0.087(8) 0.115(9) 0.001(7) -0.004(6) -0.017(6) C183 0.085(8) 0.065(6) 0.074(7) 0.010(6) -0.011(6) -0.022(6) C184 0.063(6) 0.046(6) 0.064(6) 0.006(5) -0.004(5) 0.008(5) C185 0.066(6) 0.019(5) 0.041(5) -0.009(4) 0.007(4) -0.004(4) C186 0.047(5) 0.036(5) 0.050(5) -0.001(5) 0.010(4) 0.007(5) C187 0.042(5) 0.034(5) 0.030(5) -0.001(4) 0.002(4) 0.000(5) C188 0.046(6) 0.022(5) 0.046(5) -0.001(4) -0.006(4) -0.004(4) C189 0.027(5) 0.040(5) 0.042(5) 0.009(5) 0.002(4) 0.003(4) C190 0.059(6) 0.032(5) 0.038(5) -0.002(4) -0.006(5) 0.009(4) C191 0.050(5) 0.035(5) 0.048(5) -0.009(5) -0.001(5) -0.001(4) C192 0.045(5) 0.029(5) 0.045(6) 0.000(5) -0.003(5) 0.000(4) C193 0.052(5) 0.033(5) 0.039(5) -0.011(4) -0.010(5) 0.008(4) C194 0.054(6) 0.034(5) 0.036(5) -0.010(4) -0.025(4) -0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N3 2.055(5) . ? Zn1 N1 2.060(5) . ? Zn1 N2 2.071(5) . ? Zn1 N4 2.083(5) . ? Zn1 N9 2.161(5) . ? Zn2 N6 2.042(6) . ? Zn2 N8 2.048(6) . ? Zn2 N7 2.056(6) . ? Zn2 N5 2.069(6) . ? Zn2 N10 2.182(6) . ? N1 C4 1.352(7) . ? N1 C1 1.355(7) . ? N2 C9 1.371(7) . ? N2 C6 1.373(7) . ? N3 C11 1.363(7) . ? N3 C14 1.366(7) . ? N4 C19 1.356(7) . ? N4 C16 1.368(7) . ? N5 C96 1.383(10) . ? N5 C93 1.384(9) . ? N6 C101 1.364(8) . ? N6 C98 1.371(9) . ? N7 C103 1.376(8) . ? N7 C106 1.378(8) . ? N8 C108 1.349(8) . ? N8 C111 1.400(8) . ? N9 C189 1.309(7) . ? N9 C185 1.322(8) . ? N10 C194 1.326(8) . ? N10 C190 1.340(8) . ? C1 C20 1.416(8) . ? C1 C2 1.452(8) . ? C2 C3 1.355(8) . ? C2 C21 1.486(8) . ? C3 C4 1.443(8) . ? C3 C27 1.466(9) . ? C4 C5 1.421(8) . ? C5 C6 1.425(8) . ? C5 C33 1.473(9) . ? C6 C7 1.447(8) . ? C7 C8 1.376(8) . ? C7 C39 1.458(9) . ? C8 C45 1.467(9) . ? C8 C9 1.470(8) . ? C9 C10 1.401(9) . ? C10 C11 1.428(9) . ? C10 C51 1.492(8) . ? C11 C12 1.478(9) . ? C12 C13 1.365(8) . ? C12 C57 1.496(9) . ? C13 C14 1.456(8) . ? C13 C63 1.490(9) . ? C14 C15 1.401(8) . ? C15 C16 1.412(8) . ? C15 C69 1.478(8) . ? C16 C17 1.440(8) . ? C17 C18 1.374(8) . ? C17 C75 1.468(9) . ? C18 C19 1.464(8) . ? C18 C81 1.501(8) . ? C19 C20 1.430(8) . ? C20 C87 1.493(8) . ? C21 C22 1.364(8) . ? C21 C26 1.385(9) . ? C22 C23 1.384(9) . ? C23 C24 1.370(10) . ? C24 C25 1.352(10) . ? C25 C26 1.393(9) . ? C27 C28 1.361(9) . ? C27 C32 1.387(10) . ? C28 C29 1.445(11) . ? C29 C30 1.350(12) . ? C30 C31 1.337(12) . ? C31 C32 1.390(11) . ? C33 C34 1.381(9) . ? C33 C38 1.387(9) . ? C34 C35 1.371(9) . ? C35 C36 1.364(10) . ? C36 C37 1.336(10) . ? C37 C38 1.436(10) . ? C39 C44 1.375(9) . ? C39 C40 1.380(9) . ? C40 C41 1.409(9) . ? C41 C42 1.390(10) . ? C42 C43 1.355(10) . ? C43 C44 1.371(9) . ? C45 C46 1.366(9) . ? C45 C50 1.385(9) . ? C46 C47 1.400(10) . ? C47 C48 1.330(10) . ? C48 C49 1.367(11) . ? C49 C50 1.415(10) . ? C51 C56 1.375(8) . ? C51 C52 1.390(8) . ? C52 C53 1.383(9) . ? C53 C54 1.349(9) . ? C54 C55 1.386(9) . ? C55 C56 1.379(8) . ? C57 C62 1.370(8) . ? C57 C58 1.371(8) . ? C58 C59 1.380(8) . ? C59 C60 1.360(9) . ? C60 C61 1.391(9) . ? C61 C62 1.392(9) . ? C63 C68 1.378(8) . ? C63 C64 1.388(8) . ? C64 C65 1.402(9) . ? C65 C66 1.345(9) . ? C66 C67 1.361(10) . ? C67 C68 1.386(9) . ? C69 C70 1.375(8) . ? C69 C74 1.394(8) . ? C70 C71 1.378(9) . ? C71 C72 1.352(9) . ? C72 C73 1.368(9) . ? C73 C74 1.413(9) . ? C75 C76 1.357(9) . ? C75 C80 1.401(9) . ? C76 C77 1.364(10) . ? C77 C78 1.379(12) . ? C78 C79 1.363(11) . ? C79 C80 1.376(10) . ? C81 C86 1.387(8) . ? C81 C82 1.390(8) . ? C82 C83 1.402(9) . ? C83 C84 1.349(10) . ? C84 C85 1.381(9) . ? C85 C86 1.391(9) . ? C87 C92 1.367(9) . ? C87 C88 1.380(9) . ? C88 C89 1.419(10) . ? C89 C90 1.360(11) . ? C90 C91 1.370(11) . ? C91 C92 1.389(9) . ? C93 C112 1.426(10) . ? C93 C94 1.454(10) . ? C94 C95 1.346(10) . ? C94 C113 1.489(11) . ? C95 C96 1.471(11) . ? C95 C119 1.498(11) . ? C96 C97 1.394(11) . ? C97 C98 1.410(11) . ? C97 C125 1.514(11) . ? C98 C99 1.471(10) . ? C99 C100 1.344(10) . ? C99 C131 1.478(11) . ? C100 C101 1.482(10) . ? C100 C137 1.495(13) . ? C101 C102 1.414(9) . ? C102 C103 1.399(9) . ? C102 C143 1.485(10) . ? C103 C104 1.472(9) . ? C104 C105 1.366(8) . ? C104 C149 1.494(9) . ? C105 C106 1.453(9) . ? C105 C155 1.494(9) . ? C106 C107 1.401(9) . ? C107 C108 1.407(9) . ? C107 C161 1.486(9) . ? C108 C109 1.480(9) . ? C109 C110 1.377(9) . ? C109 C167 1.480(9) . ? C110 C111 1.436(9) . ? C110 C173 1.502(9) . ? C111 C112 1.387(9) . ? C112 C179 1.494(9) . ? C113 C118 1.351(11) . ? C113 C114 1.369(10) . ? C114 C115 1.343(12) . ? C115 C116 1.381(12) . ? C116 C117 1.411(14) . ? C117 C118 1.423(13) . ? C119 C124 1.357(11) . ? C119 C120 1.369(10) . ? C120 C121 1.405(11) . ? C121 C122 1.379(12) . ? C122 C123 1.331(12) . ? C123 C124 1.392(12) . ? C125 C130 1.368(10) . ? C125 C126 1.432(11) . ? C126 C127 1.400(12) . ? C127 C128 1.386(13) . ? C128 C129 1.361(13) . ? C129 C130 1.389(11) . ? C131 C132 1.388(11) . ? C131 C136 1.401(10) . ? C132 C133 1.431(12) . ? C133 C134 1.416(13) . ? C134 C135 1.348(12) . ? C135 C136 1.405(10) . ? C137 C142 1.382(13) . ? C137 C138 1.390(12) . ? C138 C139 1.446(16) . ? C139 C140 1.424(16) . ? C140 C141 1.338(15) . ? C141 C142 1.411(13) . ? C143 C144 1.362(10) . ? C143 C148 1.383(10) . ? C144 C145 1.389(11) . ? C145 C146 1.386(12) . ? C146 C147 1.410(12) . ? C147 C148 1.395(10) . ? C149 C150 1.373(9) . ? C149 C154 1.383(9) . ? C150 C151 1.385(9) . ? C151 C152 1.361(10) . ? C152 C153 1.381(11) . ? C153 C154 1.389(10) . ? C155 C160 1.376(8) . ? C155 C156 1.398(8) . ? C156 C157 1.389(9) . ? C157 C158 1.360(9) . ? C158 C159 1.372(9) . ? C159 C160 1.375(8) . ? C161 C166 1.362(8) . ? C161 C162 1.381(8) . ? C162 C163 1.377(8) . ? C163 C164 1.387(9) . ? C164 C165 1.383(9) . ? C165 C166 1.380(8) . ? C167 C168 1.391(9) . ? C167 C172 1.413(9) . ? C168 C169 1.393(9) . ? C169 C170 1.386(9) . ? C170 C171 1.366(9) . ? C171 C172 1.383(9) . ? C173 C178 1.383(9) . ? C173 C174 1.396(9) . ? C174 C175 1.393(10) . ? C175 C176 1.364(11) . ? C176 C177 1.352(10) . ? C177 C178 1.377(10) . ? C179 C184 1.353(9) . ? C179 C180 1.383(9) . ? C180 C181 1.405(10) . ? C181 C182 1.386(11) . ? C182 C183 1.397(10) . ? C183 C184 1.390(10) . ? C185 C186 1.369(8) . ? C186 C187 1.391(8) . ? C187 C188 1.354(8) . ? C187 C192 1.501(9) . ? C188 C189 1.392(8) . ? C190 C191 1.378(8) . ? C191 C192 1.396(8) . ? C192 C193 1.362(9) . ? C193 C194 1.401(8) . ? 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 N3 Zn1 N1 156.36(18) . . ? N3 Zn1 N2 87.7(2) . . ? N1 Zn1 N2 89.1(2) . . ? N3 Zn1 N4 88.5(2) . . ? N1 Zn1 N4 88.5(2) . . ? N2 Zn1 N4 164.88(18) . . ? N3 Zn1 N9 103.15(19) . . ? N1 Zn1 N9 100.49(19) . . ? N2 Zn1 N9 98.8(2) . . ? N4 Zn1 N9 96.3(2) . . ? N6 Zn2 N8 164.9(2) . . ? N6 Zn2 N7 88.2(3) . . ? N8 Zn2 N7 89.8(2) . . ? N6 Zn2 N5 89.1(3) . . ? N8 Zn2 N5 87.3(3) . . ? N7 Zn2 N5 158.9(2) . . ? N6 Zn2 N10 97.5(2) . . ? N8 Zn2 N10 97.6(2) . . ? N7 Zn2 N10 104.0(2) . . ? N5 Zn2 N10 97.1(2) . . ? C4 N1 C1 107.9(5) . . ? C4 N1 Zn1 124.9(4) . . ? C1 N1 Zn1 126.2(4) . . ? C9 N2 C6 106.7(5) . . ? C9 N2 Zn1 121.9(4) . . ? C6 N2 Zn1 122.2(4) . . ? C11 N3 C14 108.1(5) . . ? C11 N3 Zn1 125.3(5) . . ? C14 N3 Zn1 124.9(4) . . ? C19 N4 C16 108.2(5) . . ? C19 N4 Zn1 122.0(4) . . ? C16 N4 Zn1 123.3(4) . . ? C96 N5 C93 108.2(7) . . ? C96 N5 Zn2 124.0(6) . . ? C93 N5 Zn2 125.1(5) . . ? C101 N6 C98 107.0(7) . . ? C101 N6 Zn2 119.0(5) . . ? C98 N6 Zn2 122.5(5) . . ? C103 N7 C106 108.0(6) . . ? C103 N7 Zn2 125.7(5) . . ? C106 N7 Zn2 125.7(5) . . ? C108 N8 C111 108.9(6) . . ? C108 N8 Zn2 121.5(5) . . ? C111 N8 Zn2 121.9(5) . . ? C189 N9 C185 116.1(6) . . ? C189 N9 Zn1 124.5(5) . . ? C185 N9 Zn1 119.3(5) . . ? C194 N10 C190 118.1(6) . . ? C194 N10 Zn2 121.8(5) . . ? C190 N10 Zn2 119.5(5) . . ? N1 C1 C20 124.2(6) . . ? N1 C1 C2 109.0(5) . . ? C20 C1 C2 126.8(6) . . ? C3 C2 C1 106.6(6) . . ? C3 C2 C21 123.3(6) . . ? C1 C2 C21 130.0(6) . . ? C2 C3 C4 106.8(6) . . ? C2 C3 C27 124.8(7) . . ? C4 C3 C27 127.3(6) . . ? N1 C4 C5 124.3(6) . . ? N1 C4 C3 109.2(5) . . ? C5 C4 C3 125.7(6) . . ? C4 C5 C6 123.8(6) . . ? C4 C5 C33 118.5(6) . . ? C6 C5 C33 117.7(6) . . ? N2 C6 C5 121.6(6) . . ? N2 C6 C7 110.5(6) . . ? C5 C6 C7 127.7(7) . . ? C8 C7 C6 106.5(6) . . ? C8 C7 C39 124.1(6) . . ? C6 C7 C39 129.3(7) . . ? C7 C8 C45 124.5(6) . . ? C7 C8 C9 106.3(6) . . ? C45 C8 C9 128.3(6) . . ? N2 C9 C10 122.7(6) . . ? N2 C9 C8 109.6(6) . . ? C10 C9 C8 127.5(7) . . ? C9 C10 C11 122.6(6) . . ? C9 C10 C51 120.2(6) . . ? C11 C10 C51 117.2(6) . . ? N3 C11 C10 125.0(6) . . ? N3 C11 C12 109.6(6) . . ? C10 C11 C12 125.3(7) . . ? C13 C12 C11 105.0(6) . . ? C13 C12 C57 122.9(6) . . ? C11 C12 C57 131.6(6) . . ? C12 C13 C14 108.3(6) . . ? C12 C13 C63 125.1(6) . . ? C14 C13 C63 125.3(6) . . ? N3 C14 C15 124.3(6) . . ? N3 C14 C13 108.5(6) . . ? C15 C14 C13 126.6(7) . . ? C14 C15 C16 123.8(6) . . ? C14 C15 C69 114.5(6) . . ? C16 C15 C69 121.7(6) . . ? N4 C16 C15 123.2(6) . . ? N4 C16 C17 109.4(6) . . ? C15 C16 C17 127.4(7) . . ? C18 C17 C16 106.9(6) . . ? C18 C17 C75 122.0(6) . . ? C16 C17 C75 130.7(7) . . ? C17 C18 C19 106.5(6) . . ? C17 C18 C81 122.6(6) . . ? C19 C18 C81 130.3(6) . . ? N4 C19 C20 123.0(6) . . ? N4 C19 C18 108.8(6) . . ? C20 C19 C18 128.1(6) . . ? C1 C20 C19 124.8(6) . . ? C1 C20 C87 118.1(6) . . ? C19 C20 C87 117.1(6) . . ? C22 C21 C26 117.3(7) . . ? C22 C21 C2 122.2(7) . . ? C26 C21 C2 120.3(7) . . ? C21 C22 C23 121.9(7) . . ? C24 C23 C22 119.0(8) . . ? C25 C24 C23 121.4(9) . . ? C24 C25 C26 118.5(8) . . ? C21 C26 C25 121.9(7) . . ? C28 C27 C32 116.6(8) . . ? C28 C27 C3 124.0(8) . . ? C32 C27 C3 119.3(8) . . ? C27 C28 C29 121.2(9) . . ? C30 C29 C28 116.6(10) . . ? C31 C30 C29 125.3(11) . . ? C30 C31 C32 116.0(10) . . ? C27 C32 C31 124.2(9) . . ? C34 C33 C38 117.9(7) . . ? C34 C33 C5 122.3(7) . . ? C38 C33 C5 119.7(8) . . ? C35 C34 C33 123.9(7) . . ? C36 C35 C34 117.2(8) . . ? C37 C36 C35 122.5(9) . . ? C36 C37 C38 120.4(8) . . ? C33 C38 C37 118.1(8) . . ? C44 C39 C40 116.8(7) . . ? C44 C39 C7 122.4(7) . . ? C40 C39 C7 120.8(7) . . ? C39 C40 C41 121.9(7) . . ? C42 C41 C40 117.4(8) . . ? C43 C42 C41 121.8(8) . . ? C42 C43 C44 118.7(8) . . ? C43 C44 C39 123.4(8) . . ? C46 C45 C50 117.1(7) . . ? C46 C45 C8 120.2(7) . . ? C50 C45 C8 122.7(7) . . ? C45 C46 C47 121.8(8) . . ? C48 C47 C46 120.6(9) . . ? C47 C48 C49 120.1(9) . . ? C48 C49 C50 119.7(8) . . ? C45 C50 C49 120.7(8) . . ? C56 C51 C52 116.8(6) . . ? C56 C51 C10 123.1(6) . . ? C52 C51 C10 120.1(6) . . ? C53 C52 C51 121.4(7) . . ? C54 C53 C52 120.3(7) . . ? C53 C54 C55 120.2(7) . . ? C56 C55 C54 118.8(7) . . ? C51 C56 C55 122.5(7) . . ? C62 C57 C58 119.5(7) . . ? C62 C57 C12 118.3(7) . . ? C58 C57 C12 122.0(6) . . ? C57 C58 C59 121.2(7) . . ? C60 C59 C58 119.6(7) . . ? C59 C60 C61 120.2(7) . . ? C60 C61 C62 119.6(7) . . ? C57 C62 C61 119.9(7) . . ? C68 C63 C64 118.1(7) . . ? C68 C63 C13 119.3(6) . . ? C64 C63 C13 122.5(6) . . ? C63 C64 C65 119.7(6) . . ? C66 C65 C64 120.1(7) . . ? C65 C66 C67 121.6(8) . . ? C66 C67 C68 118.8(7) . . ? C63 C68 C67 121.7(7) . . ? C70 C69 C74 118.3(7) . . ? C70 C69 C15 120.1(6) . . ? C74 C69 C15 121.5(7) . . ? C69 C70 C71 121.0(6) . . ? C72 C71 C70 121.1(7) . . ? C71 C72 C73 119.9(7) . . ? C72 C73 C74 119.9(7) . . ? C69 C74 C73 119.7(7) . . ? C76 C75 C80 117.8(7) . . ? C76 C75 C17 119.5(7) . . ? C80 C75 C17 122.7(7) . . ? C75 C76 C77 123.8(8) . . ? C76 C77 C78 117.6(9) . . ? C79 C78 C77 120.7(8) . . ? C78 C79 C80 120.8(8) . . ? C79 C80 C75 119.3(8) . . ? C86 C81 C82 117.5(6) . . ? C86 C81 C18 126.5(7) . . ? C82 C81 C18 115.9(6) . . ? C81 C82 C83 121.5(7) . . ? C84 C83 C82 119.5(8) . . ? C83 C84 C85 120.7(7) . . ? C84 C85 C86 119.8(7) . . ? C81 C86 C85 121.0(7) . . ? C92 C87 C88 119.9(7) . . ? C92 C87 C20 119.8(7) . . ? C88 C87 C20 120.3(7) . . ? C87 C88 C89 119.8(7) . . ? C90 C89 C88 118.6(8) . . ? C89 C90 C91 121.5(9) . . ? C90 C91 C92 119.6(8) . . ? C87 C92 C91 120.4(8) . . ? N5 C93 C112 123.2(7) . . ? N5 C93 C94 108.8(8) . . ? C112 C93 C94 128.0(9) . . ? C95 C94 C93 107.0(8) . . ? C95 C94 C113 125.7(9) . . ? C93 C94 C113 125.9(9) . . ? C94 C95 C96 108.6(8) . . ? C94 C95 C119 123.1(10) . . ? C96 C95 C119 127.8(10) . . ? N5 C96 C97 123.4(9) . . ? N5 C96 C95 106.9(9) . . ? C97 C96 C95 129.6(9) . . ? C96 C97 C98 124.5(8) . . ? C96 C97 C125 118.6(9) . . ? C98 C97 C125 116.9(9) . . ? N6 C98 C97 121.7(9) . . ? N6 C98 C99 109.5(8) . . ? C97 C98 C99 128.8(9) . . ? C100 C99 C98 107.0(7) . . ? C100 C99 C131 125.6(9) . . ? C98 C99 C131 126.9(9) . . ? C99 C100 C101 106.5(8) . . ? C99 C100 C137 128.2(8) . . ? C101 C100 C137 122.7(9) . . ? N6 C101 C102 123.6(7) . . ? N6 C101 C100 109.6(8) . . ? C102 C101 C100 126.2(8) . . ? C103 C102 C101 122.9(7) . . ? C103 C102 C143 122.0(7) . . ? C101 C102 C143 114.3(7) . . ? N7 C103 C102 124.6(7) . . ? N7 C103 C104 108.6(6) . . ? C102 C103 C104 126.7(7) . . ? C105 C104 C103 106.7(6) . . ? C105 C104 C149 124.6(7) . . ? C103 C104 C149 128.7(7) . . ? C104 C105 C106 107.5(6) . . ? C104 C105 C155 123.9(7) . . ? C106 C105 C155 128.5(7) . . ? N7 C106 C107 124.2(6) . . ? N7 C106 C105 109.0(6) . . ? C107 C106 C105 126.3(7) . . ? C106 C107 C108 122.6(6) . . ? C106 C107 C161 123.7(6) . . ? C108 C107 C161 113.6(6) . . ? N8 C108 C107 126.2(7) . . ? N8 C108 C109 108.4(6) . . ? C107 C108 C109 125.4(7) . . ? C110 C109 C167 128.5(7) . . ? C110 C109 C108 106.3(6) . . ? C167 C109 C108 124.2(7) . . ? C109 C110 C111 108.0(6) . . ? C109 C110 C173 123.9(7) . . ? C111 C110 C173 127.1(7) . . ? C112 C111 N8 121.3(7) . . ? C112 C111 C110 130.1(8) . . ? N8 C111 C110 107.9(7) . . ? C111 C112 C93 123.6(7) . . ? C111 C112 C179 120.0(7) . . ? C93 C112 C179 116.5(8) . . ? C118 C113 C114 119.7(10) . . ? C118 C113 C94 121.6(9) . . ? C114 C113 C94 118.4(9) . . ? C115 C114 C113 122.1(10) . . ? C114 C115 C116 119.8(11) . . ? C115 C116 C117 119.1(11) . . ? C116 C117 C118 117.7(12) . . ? C113 C118 C117 120.3(11) . . ? C124 C119 C120 117.0(9) . . ? C124 C119 C95 122.5(9) . . ? C120 C119 C95 120.4(9) . . ? C119 C120 C121 120.1(9) . . ? C122 C121 C120 120.6(10) . . ? C123 C122 C121 119.0(10) . . ? C122 C123 C124 119.7(10) . . ? C119 C124 C123 123.2(10) . . ? C130 C125 C126 119.0(8) . . ? C130 C125 C97 123.7(9) . . ? C126 C125 C97 116.2(9) . . ? C127 C126 C125 119.7(10) . . ? C128 C127 C126 118.2(11) . . ? C129 C128 C127 122.4(10) . . ? C128 C129 C130 119.7(10) . . ? C125 C130 C129 120.9(9) . . ? C132 C131 C136 117.2(8) . . ? C132 C131 C99 122.1(8) . . ? C136 C131 C99 120.7(8) . . ? C131 C132 C133 120.8(9) . . ? C134 C133 C132 119.8(10) . . ? C135 C134 C133 118.9(11) . . ? C134 C135 C136 121.2(9) . . ? C131 C136 C135 121.9(8) . . ? C142 C137 C138 118.6(12) . . ? C142 C137 C100 118.7(10) . . ? C138 C137 C100 122.5(13) . . ? C137 C138 C139 116.9(13) . . ? C140 C139 C138 122.3(13) . . ? C141 C140 C139 117.2(14) . . ? C140 C141 C142 120.0(14) . . ? C137 C142 C141 123.4(13) . . ? C144 C143 C148 119.6(8) . . ? C144 C143 C102 118.9(9) . . ? C148 C143 C102 121.4(8) . . ? C143 C144 C145 122.1(9) . . ? C146 C145 C144 118.4(10) . . ? C145 C146 C147 120.7(10) . . ? C148 C147 C146 118.5(9) . . ? C143 C148 C147 120.7(8) . . ? C150 C149 C154 118.5(7) . . ? C150 C149 C104 121.9(7) . . ? C154 C149 C104 119.5(7) . . ? C149 C150 C151 120.9(7) . . ? C152 C151 C150 119.9(8) . . ? C151 C152 C153 120.7(9) . . ? C152 C153 C154 118.6(8) . . ? C149 C154 C153 121.3(8) . . ? C160 C155 C156 118.9(6) . . ? C160 C155 C105 119.1(7) . . ? C156 C155 C105 121.9(7) . . ? C157 C156 C155 118.9(7) . . ? C158 C157 C156 121.8(7) . . ? C157 C158 C159 118.6(7) . . ? C158 C159 C160 121.2(7) . . ? C159 C160 C155 120.5(7) . . ? C166 C161 C162 118.3(7) . . ? C166 C161 C107 124.3(7) . . ? C162 C161 C107 117.3(7) . . ? C163 C162 C161 120.4(7) . . ? C162 C163 C164 120.9(7) . . ? C165 C164 C163 118.6(7) . . ? C166 C165 C164 119.4(7) . . ? C161 C166 C165 122.3(7) . . ? C168 C167 C172 119.1(7) . . ? C168 C167 C109 123.7(7) . . ? C172 C167 C109 117.1(7) . . ? C167 C168 C169 119.3(7) . . ? C170 C169 C168 121.0(8) . . ? C171 C170 C169 119.9(8) . . ? C170 C171 C172 120.5(8) . . ? C171 C172 C167 120.2(7) . . ? C178 C173 C174 117.3(7) . . ? C178 C173 C110 120.8(8) . . ? C174 C173 C110 122.0(7) . . ? C175 C174 C173 120.4(8) . . ? C176 C175 C174 120.6(8) . . ? C177 C176 C175 119.3(8) . . ? C176 C177 C178 121.2(8) . . ? C177 C178 C173 121.2(8) . . ? C184 C179 C180 118.1(7) . . ? C184 C179 C112 121.4(8) . . ? C180 C179 C112 120.5(7) . . ? C179 C180 C181 120.2(8) . . ? C182 C181 C180 120.7(9) . . ? C181 C182 C183 118.7(8) . . ? C184 C183 C182 118.5(8) . . ? C179 C184 C183 123.7(8) . . ? N9 C185 C186 124.0(6) . . ? C185 C186 C187 119.2(7) . . ? C188 C187 C186 117.2(7) . . ? C188 C187 C192 122.2(7) . . ? C186 C187 C192 120.4(7) . . ? C187 C188 C189 118.9(6) . . ? N9 C189 C188 124.5(6) . . ? N10 C190 C191 122.2(7) . . ? C190 C191 C192 119.6(7) . . ? C193 C192 C191 118.1(7) . . ? C193 C192 C187 120.7(7) . . ? C191 C192 C187 121.2(7) . . ? C192 C193 C194 119.1(7) . . ? N10 C194 C193 122.9(6) . . ? 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 C4 N1 C1 C20 177.6(5) . . . . ? Zn1 N1 C1 C20 -13.4(8) . . . . ? C4 N1 C1 C2 -3.8(6) . . . . ? Zn1 N1 C1 C2 165.3(4) . . . . ? N1 C1 C2 C3 -0.9(7) . . . . ? C20 C1 C2 C3 177.7(6) . . . . ? N1 C1 C2 C21 -176.9(6) . . . . ? C20 C1 C2 C21 1.7(10) . . . . ? C1 C2 C3 C4 4.8(7) . . . . ? C21 C2 C3 C4 -178.8(6) . . . . ? C1 C2 C3 C27 -163.8(6) . . . . ? C21 C2 C3 C27 12.6(10) . . . . ? C1 N1 C4 C5 -163.6(6) . . . . ? Zn1 N1 C4 C5 27.1(8) . . . . ? C1 N1 C4 C3 6.8(6) . . . . ? Zn1 N1 C4 C3 -162.4(4) . . . . ? C2 C3 C4 N1 -7.4(7) . . . . ? C27 C3 C4 N1 160.8(6) . . . . ? C2 C3 C4 C5 162.9(6) . . . . ? C27 C3 C4 C5 -28.9(10) . . . . ? N1 C4 C5 C6 -17.4(9) . . . . ? C3 C4 C5 C6 173.7(6) . . . . ? N1 C4 C5 C33 161.6(6) . . . . ? C3 C4 C5 C33 -7.3(9) . . . . ? C9 N2 C6 C5 -170.2(5) . . . . ? Zn1 N2 C6 C5 42.7(7) . . . . ? C9 N2 C6 C7 6.3(7) . . . . ? Zn1 N2 C6 C7 -140.9(4) . . . . ? C4 C5 C6 N2 -20.4(9) . . . . ? C33 C5 C6 N2 160.5(6) . . . . ? C4 C5 C6 C7 163.8(6) . . . . ? C33 C5 C6 C7 -15.2(9) . . . . ? N2 C6 C7 C8 -4.0(7) . . . . ? C5 C6 C7 C8 172.1(6) . . . . ? N2 C6 C7 C39 171.0(6) . . . . ? C5 C6 C7 C39 -12.8(10) . . . . ? C6 C7 C8 C45 170.1(6) . . . . ? C39 C7 C8 C45 -5.2(10) . . . . ? C6 C7 C8 C9 0.2(6) . . . . ? C39 C7 C8 C9 -175.2(6) . . . . ? C6 N2 C9 C10 169.7(6) . . . . ? Zn1 N2 C9 C10 -43.1(7) . . . . ? C6 N2 C9 C8 -6.1(6) . . . . ? Zn1 N2 C9 C8 141.2(4) . . . . ? C7 C8 C9 N2 3.6(7) . . . . ? C45 C8 C9 N2 -165.8(6) . . . . ? C7 C8 C9 C10 -171.8(6) . . . . ? C45 C8 C9 C10 18.8(11) . . . . ? N2 C9 C10 C11 12.0(9) . . . . ? C8 C9 C10 C11 -173.1(6) . . . . ? N2 C9 C10 C51 -167.3(6) . . . . ? C8 C9 C10 C51 7.6(10) . . . . ? C14 N3 C11 C10 174.4(5) . . . . ? Zn1 N3 C11 C10 -20.1(8) . . . . ? C14 N3 C11 C12 -3.8(7) . . . . ? Zn1 N3 C11 C12 161.7(4) . . . . ? C9 C10 C11 N3 22.2(9) . . . . ? C51 C10 C11 N3 -158.4(6) . . . . ? C9 C10 C11 C12 -159.9(6) . . . . ? C51 C10 C11 C12 19.5(9) . . . . ? N3 C11 C12 C13 -0.9(7) . . . . ? C10 C11 C12 C13 -179.0(6) . . . . ? N3 C11 C12 C57 -173.1(6) . . . . ? C10 C11 C12 C57 8.7(11) . . . . ? C11 C12 C13 C14 4.9(7) . . . . ? C57 C12 C13 C14 178.0(6) . . . . ? C11 C12 C13 C63 -162.6(6) . . . . ? C57 C12 C13 C63 10.5(10) . . . . ? C11 N3 C14 C15 -164.8(6) . . . . ? Zn1 N3 C14 C15 29.6(8) . . . . ? C11 N3 C14 C13 6.8(6) . . . . ? Zn1 N3 C14 C13 -158.8(4) . . . . ? C12 C13 C14 N3 -7.4(7) . . . . ? C63 C13 C14 N3 160.0(6) . . . . ? C12 C13 C14 C15 163.9(6) . . . . ? C63 C13 C14 C15 -28.7(10) . . . . ? N3 C14 C15 C16 -22.6(9) . . . . ? C13 C14 C15 C16 167.4(6) . . . . ? N3 C14 C15 C69 154.5(6) . . . . ? C13 C14 C15 C69 -15.6(9) . . . . ? C19 N4 C16 C15 -171.9(6) . . . . ? Zn1 N4 C16 C15 36.0(8) . . . . ? C19 N4 C16 C17 5.7(7) . . . . ? Zn1 N4 C16 C17 -146.4(4) . . . . ? C14 C15 C16 N4 -12.9(10) . . . . ? C69 C15 C16 N4 170.2(5) . . . . ? C14 C15 C16 C17 170.0(6) . . . . ? C69 C15 C16 C17 -6.9(10) . . . . ? N4 C16 C17 C18 -3.0(7) . . . . ? C15 C16 C17 C18 174.4(6) . . . . ? N4 C16 C17 C75 168.7(6) . . . . ? C15 C16 C17 C75 -13.9(11) . . . . ? C16 C17 C18 C19 -0.6(7) . . . . ? C75 C17 C18 C19 -173.2(6) . . . . ? C16 C17 C18 C81 170.9(6) . . . . ? C75 C17 C18 C81 -1.7(10) . . . . ? C16 N4 C19 C20 170.1(5) . . . . ? Zn1 N4 C19 C20 -37.4(7) . . . . ? C16 N4 C19 C18 -6.0(6) . . . . ? Zn1 N4 C19 C18 146.5(4) . . . . ? C17 C18 C19 N4 4.1(7) . . . . ? C81 C18 C19 N4 -166.5(6) . . . . ? C17 C18 C19 C20 -171.7(6) . . . . ? C81 C18 C19 C20 17.6(10) . . . . ? N1 C1 C20 C19 18.5(9) . . . . ? C2 C1 C20 C19 -159.9(6) . . . . ? N1 C1 C20 C87 -163.5(6) . . . . ? C2 C1 C20 C87 18.1(9) . . . . ? N4 C19 C20 C1 9.4(9) . . . . ? C18 C19 C20 C1 -175.3(6) . . . . ? N4 C19 C20 C87 -168.6(6) . . . . ? C18 C19 C20 C87 6.7(9) . . . . ? C3 C2 C21 C22 96.2(8) . . . . ? C1 C2 C21 C22 -88.4(8) . . . . ? C3 C2 C21 C26 -79.2(8) . . . . ? C1 C2 C21 C26 96.3(8) . . . . ? C26 C21 C22 C23 -0.1(10) . . . . ? C2 C21 C22 C23 -175.6(6) . . . . ? C21 C22 C23 C24 -0.3(11) . . . . ? C22 C23 C24 C25 0.6(12) . . . . ? C23 C24 C25 C26 -0.4(12) . . . . ? C22 C21 C26 C25 0.2(10) . . . . ? C2 C21 C26 C25 175.8(6) . . . . ? C24 C25 C26 C21 0.0(11) . . . . ? C2 C3 C27 C28 -54.6(10) . . . . ? C4 C3 C27 C28 139.2(7) . . . . ? C2 C3 C27 C32 122.9(8) . . . . ? C4 C3 C27 C32 -43.4(10) . . . . ? C32 C27 C28 C29 0.5(11) . . . . ? C3 C27 C28 C29 178.0(7) . . . . ? C27 C28 C29 C30 -1.5(13) . . . . ? C28 C29 C30 C31 3.3(16) . . . . ? C29 C30 C31 C32 -3.7(17) . . . . ? C28 C27 C32 C31 -1.0(12) . . . . ? C3 C27 C32 C31 -178.6(7) . . . . ? C30 C31 C32 C27 2.5(14) . . . . ? C4 C5 C33 C34 -56.2(9) . . . . ? C6 C5 C33 C34 122.9(7) . . . . ? C4 C5 C33 C38 127.7(7) . . . . ? C6 C5 C33 C38 -53.2(8) . . . . ? C38 C33 C34 C35 -2.4(11) . . . . ? C5 C33 C34 C35 -178.6(6) . . . . ? C33 C34 C35 C36 1.5(11) . . . . ? C34 C35 C36 C37 0.1(12) . . . . ? C35 C36 C37 C38 -0.8(14) . . . . ? C34 C33 C38 C37 1.6(10) . . . . ? C5 C33 C38 C37 178.0(6) . . . . ? C36 C37 C38 C33 -0.2(12) . . . . ? C8 C7 C39 C44 -59.4(9) . . . . ? C6 C7 C39 C44 126.3(7) . . . . ? C8 C7 C39 C40 118.4(7) . . . . ? C6 C7 C39 C40 -55.9(10) . . . . ? C44 C39 C40 C41 -2.0(11) . . . . ? C7 C39 C40 C41 -179.9(6) . . . . ? C39 C40 C41 C42 0.1(11) . . . . ? C40 C41 C42 C43 2.3(12) . . . . ? C41 C42 C43 C44 -2.6(13) . . . . ? C42 C43 C44 C39 0.6(12) . . . . ? C40 C39 C44 C43 1.7(11) . . . . ? C7 C39 C44 C43 179.6(7) . . . . ? C7 C8 C45 C46 -75.5(8) . . . . ? C9 C8 C45 C46 92.1(9) . . . . ? C7 C8 C45 C50 103.2(8) . . . . ? C9 C8 C45 C50 -89.2(8) . . . . ? C50 C45 C46 C47 1.1(10) . . . . ? C8 C45 C46 C47 179.8(6) . . . . ? C45 C46 C47 C48 0.7(12) . . . . ? C46 C47 C48 C49 -1.1(13) . . . . ? C47 C48 C49 C50 -0.3(13) . . . . ? C46 C45 C50 C49 -2.4(10) . . . . ? C8 C45 C50 C49 178.9(7) . . . . ? C48 C49 C50 C45 2.0(12) . . . . ? C9 C10 C51 C56 84.3(8) . . . . ? C11 C10 C51 C56 -95.1(7) . . . . ? C9 C10 C51 C52 -97.5(7) . . . . ? C11 C10 C51 C52 83.1(7) . . . . ? C56 C51 C52 C53 -0.5(9) . . . . ? C10 C51 C52 C53 -178.8(6) . . . . ? C51 C52 C53 C54 1.5(10) . . . . ? C52 C53 C54 C55 -0.4(11) . . . . ? C53 C54 C55 C56 -1.6(11) . . . . ? C52 C51 C56 C55 -1.6(9) . . . . ? C10 C51 C56 C55 176.6(6) . . . . ? C54 C55 C56 C51 2.7(10) . . . . ? C13 C12 C57 C62 -83.5(8) . . . . ? C11 C12 C57 C62 87.6(9) . . . . ? C13 C12 C57 C58 91.4(8) . . . . ? C11 C12 C57 C58 -97.5(8) . . . . ? C62 C57 C58 C59 -1.2(10) . . . . ? C12 C57 C58 C59 -176.0(6) . . . . ? C57 C58 C59 C60 0.5(10) . . . . ? C58 C59 C60 C61 1.0(10) . . . . ? C59 C60 C61 C62 -1.9(10) . . . . ? C58 C57 C62 C61 0.3(10) . . . . ? C12 C57 C62 C61 175.3(6) . . . . ? C60 C61 C62 C57 1.3(10) . . . . ? C12 C13 C63 C68 112.7(7) . . . . ? C14 C13 C63 C68 -52.8(9) . . . . ? C12 C13 C63 C64 -64.0(9) . . . . ? C14 C13 C63 C64 130.6(7) . . . . ? C68 C63 C64 C65 -2.1(9) . . . . ? C13 C63 C64 C65 174.5(6) . . . . ? C63 C64 C65 C66 1.5(10) . . . . ? C64 C65 C66 C67 -1.1(12) . . . . ? C65 C66 C67 C68 1.3(12) . . . . ? C64 C63 C68 C67 2.4(10) . . . . ? C13 C63 C68 C67 -174.4(6) . . . . ? C66 C67 C68 C63 -1.9(11) . . . . ? C14 C15 C69 C70 -55.8(8) . . . . ? C16 C15 C69 C70 121.3(7) . . . . ? C14 C15 C69 C74 126.3(7) . . . . ? C16 C15 C69 C74 -56.6(9) . . . . ? C74 C69 C70 C71 -1.0(9) . . . . ? C15 C69 C70 C71 -179.0(6) . . . . ? C69 C70 C71 C72 0.5(10) . . . . ? C70 C71 C72 C73 -0.5(11) . . . . ? C71 C72 C73 C74 1.1(11) . . . . ? C70 C69 C74 C73 1.6(10) . . . . ? C15 C69 C74 C73 179.5(6) . . . . ? C72 C73 C74 C69 -1.6(10) . . . . ? C18 C17 C75 C76 118.2(7) . . . . ? C16 C17 C75 C76 -52.4(10) . . . . ? C18 C17 C75 C80 -61.4(10) . . . . ? C16 C17 C75 C80 128.0(8) . . . . ? C80 C75 C76 C77 -0.1(11) . . . . ? C17 C75 C76 C77 -179.8(7) . . . . ? C75 C76 C77 C78 -0.5(13) . . . . ? C76 C77 C78 C79 0.8(14) . . . . ? C77 C78 C79 C80 -0.5(14) . . . . ? C78 C79 C80 C75 -0.1(13) . . . . ? C76 C75 C80 C79 0.4(11) . . . . ? C17 C75 C80 C79 -180.0(7) . . . . ? C17 C18 C81 C86 104.0(8) . . . . ? C19 C18 C81 C86 -86.7(9) . . . . ? C17 C18 C81 C82 -72.6(8) . . . . ? C19 C18 C81 C82 96.7(8) . . . . ? C86 C81 C82 C83 0.3(10) . . . . ? C18 C81 C82 C83 177.2(7) . . . . ? C81 C82 C83 C84 -0.4(12) . . . . ? C82 C83 C84 C85 0.9(12) . . . . ? C83 C84 C85 C86 -1.4(12) . . . . ? C82 C81 C86 C85 -0.8(10) . . . . ? C18 C81 C86 C85 -177.3(6) . . . . ? C84 C85 C86 C81 1.3(10) . . . . ? C1 C20 C87 C92 -89.5(8) . . . . ? C19 C20 C87 C92 88.7(8) . . . . ? C1 C20 C87 C88 88.1(8) . . . . ? C19 C20 C87 C88 -93.8(7) . . . . ? C92 C87 C88 C89 0.5(10) . . . . ? C20 C87 C88 C89 -177.0(6) . . . . ? C87 C88 C89 C90 3.0(10) . . . . ? C88 C89 C90 C91 -3.9(12) . . . . ? C89 C90 C91 C92 1.4(12) . . . . ? C88 C87 C92 C91 -3.1(10) . . . . ? C20 C87 C92 C91 174.4(6) . . . . ? C90 C91 C92 C87 2.2(11) . . . . ? C96 N5 C93 C112 -173.7(7) . . . . ? Zn2 N5 C93 C112 24.2(9) . . . . ? C96 N5 C93 C94 5.5(8) . . . . ? Zn2 N5 C93 C94 -156.5(5) . . . . ? N5 C93 C94 C95 -1.8(8) . . . . ? C112 C93 C94 C95 177.4(7) . . . . ? N5 C93 C94 C113 165.6(7) . . . . ? C112 C93 C94 C113 -15.3(12) . . . . ? C93 C94 C95 C96 -2.5(9) . . . . ? C113 C94 C95 C96 -169.9(7) . . . . ? C93 C94 C95 C119 170.3(7) . . . . ? C113 C94 C95 C119 2.9(13) . . . . ? C93 N5 C96 C97 169.3(7) . . . . ? Zn2 N5 C96 C97 -28.4(10) . . . . ? C93 N5 C96 C95 -6.9(8) . . . . ? Zn2 N5 C96 C95 155.4(5) . . . . ? C94 C95 C96 N5 5.9(8) . . . . ? C119 C95 C96 N5 -166.5(8) . . . . ? C94 C95 C96 C97 -170.0(8) . . . . ? C119 C95 C96 C97 17.6(13) . . . . ? N5 C96 C97 C98 14.4(12) . . . . ? C95 C96 C97 C98 -170.3(7) . . . . ? N5 C96 C97 C125 -165.9(7) . . . . ? C95 C96 C97 C125 9.4(12) . . . . ? C101 N6 C98 C97 173.3(7) . . . . ? Zn2 N6 C98 C97 -44.1(9) . . . . ? C101 N6 C98 C99 -6.7(7) . . . . ? Zn2 N6 C98 C99 135.9(5) . . . . ? C96 C97 C98 N6 24.6(11) . . . . ? C125 C97 C98 N6 -155.1(7) . . . . ? C96 C97 C98 C99 -155.4(8) . . . . ? C125 C97 C98 C99 24.9(11) . . . . ? N6 C98 C99 C100 5.9(8) . . . . ? C97 C98 C99 C100 -174.1(7) . . . . ? N6 C98 C99 C131 -166.9(7) . . . . ? C97 C98 C99 C131 13.1(13) . . . . ? C98 C99 C100 C101 -2.5(8) . . . . ? C131 C99 C100 C101 170.4(7) . . . . ? C98 C99 C100 C137 -164.7(9) . . . . ? C131 C99 C100 C137 8.2(14) . . . . ? C98 N6 C101 C102 -166.6(6) . . . . ? Zn2 N6 C101 C102 49.2(8) . . . . ? C98 N6 C101 C100 5.1(7) . . . . ? Zn2 N6 C101 C100 -139.0(5) . . . . ? C99 C100 C101 N6 -1.5(8) . . . . ? C137 C100 C101 N6 161.9(8) . . . . ? C99 C100 C101 C102 170.0(7) . . . . ? C137 C100 C101 C102 -26.6(12) . . . . ? N6 C101 C102 C103 -21.5(11) . . . . ? C100 C101 C102 C103 168.1(7) . . . . ? N6 C101 C102 C143 148.7(7) . . . . ? C100 C101 C102 C143 -21.6(10) . . . . ? C106 N7 C103 C102 179.7(6) . . . . ? Zn2 N7 C103 C102 8.1(9) . . . . ? C106 N7 C103 C104 0.5(7) . . . . ? Zn2 N7 C103 C104 -171.1(4) . . . . ? C101 C102 C103 N7 -10.0(10) . . . . ? C143 C102 C103 N7 -179.6(7) . . . . ? C101 C102 C103 C104 169.0(6) . . . . ? C143 C102 C103 C104 -0.5(11) . . . . ? N7 C103 C104 C105 2.9(7) . . . . ? C102 C103 C104 C105 -176.3(6) . . . . ? N7 C103 C104 C149 -177.9(6) . . . . ? C102 C103 C104 C149 2.9(11) . . . . ? C103 C104 C105 C106 -4.9(7) . . . . ? C149 C104 C105 C106 175.8(6) . . . . ? C103 C104 C105 C155 170.8(6) . . . . ? C149 C104 C105 C155 -8.5(10) . . . . ? C103 N7 C106 C107 168.9(6) . . . . ? Zn2 N7 C106 C107 -19.5(9) . . . . ? C103 N7 C106 C105 -3.6(7) . . . . ? Zn2 N7 C106 C105 168.0(4) . . . . ? C104 C105 C106 N7 5.4(7) . . . . ? C155 C105 C106 N7 -170.0(6) . . . . ? C104 C105 C106 C107 -166.9(6) . . . . ? C155 C105 C106 C107 17.7(11) . . . . ? N7 C106 C107 C108 5.0(10) . . . . ? C105 C106 C107 C108 176.2(6) . . . . ? N7 C106 C107 C161 179.4(6) . . . . ? C105 C106 C107 C161 -9.4(10) . . . . ? C111 N8 C108 C107 171.4(6) . . . . ? Zn2 N8 C108 C107 -38.9(8) . . . . ? C111 N8 C108 C109 -7.5(7) . . . . ? Zn2 N8 C108 C109 142.2(4) . . . . ? C106 C107 C108 N8 27.4(10) . . . . ? C161 C107 C108 N8 -147.6(6) . . . . ? C106 C107 C108 C109 -153.9(6) . . . . ? C161 C107 C108 C109 31.2(9) . . . . ? N8 C108 C109 C110 4.6(7) . . . . ? C107 C108 C109 C110 -174.4(6) . . . . ? N8 C108 C109 C167 -164.3(6) . . . . ? C107 C108 C109 C167 16.8(10) . . . . ? C167 C109 C110 C111 168.3(7) . . . . ? C108 C109 C110 C111 0.1(7) . . . . ? C167 C109 C110 C173 -0.9(11) . . . . ? C108 C109 C110 C173 -169.1(6) . . . . ? C108 N8 C111 C112 -163.7(6) . . . . ? Zn2 N8 C111 C112 46.8(8) . . . . ? C108 N8 C111 C110 7.6(7) . . . . ? Zn2 N8 C111 C110 -141.9(5) . . . . ? C109 C110 C111 C112 165.7(7) . . . . ? C173 C110 C111 C112 -25.6(12) . . . . ? C109 C110 C111 N8 -4.6(8) . . . . ? C173 C110 C111 N8 164.2(6) . . . . ? N8 C111 C112 C93 -13.1(11) . . . . ? C110 C111 C112 C93 177.8(7) . . . . ? N8 C111 C112 C179 166.5(6) . . . . ? C110 C111 C112 C179 -2.7(11) . . . . ? N5 C93 C112 C111 -24.6(11) . . . . ? C94 C93 C112 C111 156.3(7) . . . . ? N5 C93 C112 C179 155.9(7) . . . . ? C94 C93 C112 C179 -23.2(11) . . . . ? C95 C94 C113 C118 -79.4(12) . . . . ? C93 C94 C113 C118 115.6(10) . . . . ? C95 C94 C113 C114 94.0(11) . . . . ? C93 C94 C113 C114 -71.0(11) . . . . ? C118 C113 C114 C115 -0.4(16) . . . . ? C94 C113 C114 C115 -173.9(10) . . . . ? C113 C114 C115 C116 -7.9(18) . . . . ? C114 C115 C116 C117 13.4(19) . . . . ? C115 C116 C117 C118 -11(2) . . . . ? C114 C113 C118 C117 2.9(17) . . . . ? C94 C113 C118 C117 176.2(10) . . . . ? C116 C117 C118 C113 2.8(19) . . . . ? C94 C95 C119 C124 63.9(13) . . . . ? C96 C95 C119 C124 -124.7(11) . . . . ? C94 C95 C119 C120 -116.1(10) . . . . ? C96 C95 C119 C120 55.2(13) . . . . ? C124 C119 C120 C121 -3.6(15) . . . . ? C95 C119 C120 C121 176.4(9) . . . . ? C119 C120 C121 C122 -1.0(16) . . . . ? C120 C121 C122 C123 5.6(18) . . . . ? C121 C122 C123 C124 -5(2) . . . . ? C120 C119 C124 C123 4.0(18) . . . . ? C95 C119 C124 C123 -176.1(11) . . . . ? C122 C123 C124 C119 1(2) . . . . ? C96 C97 C125 C130 52.6(13) . . . . ? C98 C97 C125 C130 -127.7(10) . . . . ? C96 C97 C125 C126 -139.5(8) . . . . ? C98 C97 C125 C126 40.2(11) . . . . ? C130 C125 C126 C127 -4.4(15) . . . . ? C97 C125 C126 C127 -172.9(9) . . . . ? C125 C126 C127 C128 3.9(16) . . . . ? C126 C127 C128 C129 -3(2) . . . . ? C127 C128 C129 C130 2(2) . . . . ? C126 C125 C130 C129 3.6(15) . . . . ? C97 C125 C130 C129 171.2(10) . . . . ? C128 C129 C130 C125 -2.4(18) . . . . ? C100 C99 C131 C132 54.9(14) . . . . ? C98 C99 C131 C132 -133.6(10) . . . . ? C100 C99 C131 C136 -124.0(10) . . . . ? C98 C99 C131 C136 47.5(13) . . . . ? C136 C131 C132 C133 -2.7(16) . . . . ? C99 C131 C132 C133 178.3(10) . . . . ? C131 C132 C133 C134 -2.1(18) . . . . ? C132 C133 C134 C135 4.1(18) . . . . ? C133 C134 C135 C136 -1.3(17) . . . . ? C132 C131 C136 C135 5.7(14) . . . . ? C99 C131 C136 C135 -175.4(9) . . . . ? C134 C135 C136 C131 -3.8(15) . . . . ? C99 C100 C137 C142 104.3(11) . . . . ? C101 C100 C137 C142 -55.3(12) . . . . ? C99 C100 C137 C138 -80.3(12) . . . . ? C101 C100 C137 C138 120.2(10) . . . . ? C142 C137 C138 C139 -4.5(15) . . . . ? C100 C137 C138 C139 -180.0(10) . . . . ? C137 C138 C139 C140 10.8(19) . . . . ? C138 C139 C140 C141 -15(2) . . . . ? C139 C140 C141 C142 13.1(19) . . . . ? C138 C137 C142 C141 3.0(16) . . . . ? C100 C137 C142 C141 178.7(9) . . . . ? C140 C141 C142 C137 -7.7(18) . . . . ? C103 C102 C143 C144 108.6(8) . . . . ? C101 C102 C143 C144 -61.8(9) . . . . ? C103 C102 C143 C148 -69.8(10) . . . . ? C101 C102 C143 C148 119.9(8) . . . . ? C148 C143 C144 C145 -0.7(12) . . . . ? C102 C143 C144 C145 -179.1(7) . . . . ? C143 C144 C145 C146 1.3(13) . . . . ? C144 C145 C146 C147 -0.5(14) . . . . ? C145 C146 C147 C148 -0.7(13) . . . . ? C144 C143 C148 C147 -0.5(11) . . . . ? C102 C143 C148 C147 177.8(7) . . . . ? C146 C147 C148 C143 1.2(12) . . . . ? C105 C104 C149 C150 99.2(9) . . . . ? C103 C104 C149 C150 -79.9(9) . . . . ? C105 C104 C149 C154 -77.0(9) . . . . ? C103 C104 C149 C154 103.9(8) . . . . ? C154 C149 C150 C151 -1.2(10) . . . . ? C104 C149 C150 C151 -177.4(7) . . . . ? C149 C150 C151 C152 1.3(11) . . . . ? C150 C151 C152 C153 -1.9(13) . . . . ? C151 C152 C153 C154 2.4(13) . . . . ? C150 C149 C154 C153 1.8(11) . . . . ? C104 C149 C154 C153 178.1(7) . . . . ? C152 C153 C154 C149 -2.4(12) . . . . ? C104 C105 C155 C160 -111.3(8) . . . . ? C106 C105 C155 C160 63.4(10) . . . . ? C104 C105 C155 C156 65.4(9) . . . . ? C106 C105 C155 C156 -119.8(8) . . . . ? C160 C155 C156 C157 -1.0(9) . . . . ? C105 C155 C156 C157 -177.7(6) . . . . ? C155 C156 C157 C158 0.8(10) . . . . ? C156 C157 C158 C159 0.1(11) . . . . ? C157 C158 C159 C160 -0.7(10) . . . . ? C158 C159 C160 C155 0.4(10) . . . . ? C156 C155 C160 C159 0.4(10) . . . . ? C105 C155 C160 C159 177.3(6) . . . . ? C106 C107 C161 C166 67.2(9) . . . . ? C108 C107 C161 C166 -117.9(7) . . . . ? C106 C107 C161 C162 -115.2(7) . . . . ? C108 C107 C161 C162 59.6(8) . . . . ? C166 C161 C162 C163 -0.7(10) . . . . ? C107 C161 C162 C163 -178.4(6) . . . . ? C161 C162 C163 C164 -1.4(10) . . . . ? C162 C163 C164 C165 2.6(10) . . . . ? C163 C164 C165 C166 -1.7(10) . . . . ? C162 C161 C166 C165 1.5(10) . . . . ? C107 C161 C166 C165 179.1(6) . . . . ? C164 C165 C166 C161 -0.3(10) . . . . ? C110 C109 C167 C168 79.2(10) . . . . ? C108 C109 C167 C168 -114.5(8) . . . . ? C110 C109 C167 C172 -103.6(9) . . . . ? C108 C109 C167 C172 62.7(9) . . . . ? C172 C167 C168 C169 -0.5(10) . . . . ? C109 C167 C168 C169 176.7(7) . . . . ? C167 C168 C169 C170 -0.5(11) . . . . ? C168 C169 C170 C171 1.4(12) . . . . ? C169 C170 C171 C172 -1.3(12) . . . . ? C170 C171 C172 C167 0.3(11) . . . . ? C168 C167 C172 C171 0.6(10) . . . . ? C109 C167 C172 C171 -176.8(7) . . . . ? C109 C110 C173 C178 118.7(8) . . . . ? C111 C110 C173 C178 -48.3(11) . . . . ? C109 C110 C173 C174 -60.1(10) . . . . ? C111 C110 C173 C174 132.8(8) . . . . ? C178 C173 C174 C175 1.0(11) . . . . ? C110 C173 C174 C175 179.9(7) . . . . ? C173 C174 C175 C176 -1.3(13) . . . . ? C174 C175 C176 C177 0.9(14) . . . . ? C175 C176 C177 C178 -0.2(14) . . . . ? C176 C177 C178 C173 0.0(13) . . . . ? C174 C173 C178 C177 -0.4(11) . . . . ? C110 C173 C178 C177 -179.2(7) . . . . ? C111 C112 C179 C184 122.4(8) . . . . ? C93 C112 C179 C184 -58.0(10) . . . . ? C111 C112 C179 C180 -56.0(10) . . . . ? C93 C112 C179 C180 123.5(8) . . . . ? C184 C179 C180 C181 -0.5(12) . . . . ? C112 C179 C180 C181 178.0(8) . . . . ? C179 C180 C181 C182 -0.7(14) . . . . ? C180 C181 C182 C183 1.0(15) . . . . ? C181 C182 C183 C184 -0.3(14) . . . . ? C180 C179 C184 C183 1.3(12) . . . . ? C112 C179 C184 C183 -177.2(8) . . . . ? C182 C183 C184 C179 -0.9(13) . . . . ? C189 N9 C185 C186 2.7(10) . . . . ? Zn1 N9 C185 C186 -175.6(5) . . . . ? N9 C185 C186 C187 -3.6(10) . . . . ? C185 C186 C187 C188 1.8(10) . . . . ? C185 C186 C187 C192 176.8(6) . . . . ? C186 C187 C188 C189 0.6(10) . . . . ? C192 C187 C188 C189 -174.3(6) . . . . ? C185 N9 C189 C188 -0.1(10) . . . . ? Zn1 N9 C189 C188 178.2(5) . . . . ? C187 C188 C189 N9 -1.5(10) . . . . ? C194 N10 C190 C191 1.5(10) . . . . ? Zn2 N10 C190 C191 -169.8(5) . . . . ? N10 C190 C191 C192 -1.0(10) . . . . ? C190 C191 C192 C193 -0.2(10) . . . . ? C190 C191 C192 C187 177.9(6) . . . . ? C188 C187 C192 C193 -52.5(10) . . . . ? C186 C187 C192 C193 132.8(7) . . . . ? C188 C187 C192 C191 129.5(7) . . . . ? C186 C187 C192 C191 -45.2(10) . . . . ? C191 C192 C193 C194 0.7(10) . . . . ? C187 C192 C193 C194 -177.3(6) . . . . ? C190 N10 C194 C193 -0.9(10) . . . . ? Zn2 N10 C194 C193 170.3(5) . . . . ? C192 C193 C194 N10 -0.2(10) . . . . ? _refine_diff_density_max 0.429 _refine_diff_density_min -0.269 _refine_diff_density_rms 0.054 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 1336 325 ' ' 2 0.000 0.500 0.783 1336 322 ' ' _database_code_depnum_ccdc_archive 'CCDC 941990'