data_r _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H36 N2 O13 S6 Zn4' _chemical_formula_weight 1518.81 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M R-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 20.8088(8) _cell_length_b 20.8088(8) _cell_length_c 56.616(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 21230(2) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9924 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 27.37 _exptl_crystal_description block _exptl_crystal_colour 'red brown' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.713 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4596 _exptl_absorpt_coefficient_mu 0.788 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7866 _exptl_absorpt_correction_T_max 0.8274 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 42434 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_limit_l_max 67 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4172 _reflns_number_gt 3238 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1859P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4172 _refine_ls_number_parameters 162 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.2308 _refine_ls_wR_factor_gt 0.2053 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.59572(3) 0.36064(3) 0.095387(12) 0.0210(3) Uani 0.50 1 d P . . Zn2 Zn 0.6667 0.3333 0.05036(2) 0.0196(3) Uani 0.50 3 d SP . . O01 O 0.6667 0.3333 0.0833 0.0198(10) Uani 1 6 d S . . O2' O 0.6884(2) 0.4639(2) 0.04870(8) 0.0280(10) Uani 0.50 1 d P . 1 O2 O 0.6541(2) 0.4165(2) 0.04060(8) 0.0268(10) Uani 0.50 1 d P . 2 O1 O 0.56774(13) 0.39488(14) 0.06309(6) 0.0641(9) Uani 1 1 d . . . S1 S 0.51587(5) 0.48956(5) 0.043404(19) 0.0436(4) Uani 1 1 d . . . N1 N 0.3333 0.6667 0.01087(10) 0.0343(12) Uani 1 3 d S . . C1 C 0.61298(19) 0.4387(2) 0.04950(6) 0.0380(9) Uani 1 1 d . . . C2 C 0.59712(19) 0.4914(2) 0.03787(6) 0.0400(9) Uani 1 1 d . . . C3 C 0.6481(5) 0.5637(5) 0.02550(16) 0.038(2) Uani 0.50 1 d P . 1 H3A H 0.7007 0.5889 0.0252 0.046 Uiso 0.50 1 calc PR . 1 C3' C 0.6271(4) 0.5273(4) 0.01912(16) 0.0335(19) Uani 0.50 1 d P . 2 H3'A H 0.6594 0.5194 0.0092 0.040 Uiso 0.50 1 calc PR . 2 C4 C 0.6036(3) 0.5855(3) 0.01482(9) 0.090(2) Uani 1 1 d . . . H4A H 0.6192 0.6167 0.0011 0.108 Uiso 1 1 d R . . C5 C 0.53639(18) 0.56165(19) 0.02495(6) 0.0377(8) Uani 1 1 d . . . C6 C 0.48381(17) 0.58868(18) 0.02125(6) 0.0357(8) Uani 1 1 d . . . C7 C 0.41683(19) 0.55721(19) 0.03310(7) 0.0457(10) Uani 1 1 d . . . H7A H 0.4050 0.5176 0.0438 0.055 Uiso 1 1 calc R . . C8 C 0.36650(17) 0.58151(18) 0.02987(7) 0.0398(9) Uani 1 1 d . . . H8A H 0.3209 0.5587 0.0383 0.048 Uiso 1 1 calc R . . C9 C 0.38286(16) 0.63940(16) 0.01428(6) 0.0314(8) Uani 1 1 d . . . C10 C 0.44989(16) 0.67114(16) 0.00204(6) 0.0323(8) Uani 1 1 d . . . H10A H 0.4615 0.7102 -0.0089 0.039 Uiso 1 1 calc R . . C11 C 0.49965(16) 0.64660(17) 0.00556(6) 0.0343(8) Uani 1 1 d . . . H11A H 0.5453 0.6694 -0.0028 0.041 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0137(4) 0.0125(4) 0.0367(5) 0.0018(3) 0.0026(3) 0.0066(3) Zn2 0.0119(4) 0.0119(4) 0.0350(7) 0.000 0.000 0.0059(2) O01 0.0134(14) 0.0134(14) 0.032(3) 0.000 0.000 0.0067(7) O2' 0.025(2) 0.024(2) 0.044(3) 0.014(2) 0.008(2) 0.019(2) O2 0.020(2) 0.012(2) 0.051(3) 0.005(2) 0.0048(19) 0.0094(19) O1 0.0202(12) 0.0322(14) 0.144(3) 0.0334(17) 0.0089(15) 0.0160(11) S1 0.0257(5) 0.0286(5) 0.0849(8) 0.0183(4) 0.0121(4) 0.0197(4) N1 0.0133(14) 0.0133(14) 0.076(4) 0.000 0.000 0.0067(7) C1 0.038(2) 0.063(2) 0.0356(19) -0.0071(17) -0.0048(15) 0.042(2) C2 0.0354(18) 0.060(2) 0.045(2) 0.0076(18) 0.0013(16) 0.0393(18) C3 0.029(4) 0.038(5) 0.061(6) 0.023(4) 0.021(4) 0.027(4) C3' 0.033(4) 0.021(4) 0.054(5) 0.002(4) 0.003(3) 0.018(4) C4 0.060(3) 0.152(5) 0.096(4) 0.092(4) 0.050(3) 0.082(3) C5 0.0322(18) 0.0398(19) 0.051(2) 0.0146(16) 0.0098(15) 0.0255(16) C6 0.0249(17) 0.0298(17) 0.058(2) 0.0105(15) 0.0045(15) 0.0182(14) C7 0.0325(19) 0.0340(19) 0.081(3) 0.0244(18) 0.0158(18) 0.0241(16) C8 0.0198(16) 0.0274(17) 0.076(3) 0.0163(16) 0.0164(16) 0.0143(14) C9 0.0178(14) 0.0187(15) 0.062(2) 0.0026(14) -0.0008(14) 0.0120(12) C10 0.0204(15) 0.0199(15) 0.055(2) 0.0102(14) 0.0052(14) 0.0092(13) C11 0.0187(15) 0.0252(16) 0.058(2) 0.0091(15) 0.0056(14) 0.0104(13) _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 Zn1 1.6829(13) 17_554 ? Zn1 O1 1.913(2) 17_554 ? Zn1 O01 1.9512(6) . ? Zn1 O2' 1.956(4) 18_654 ? Zn1 O1 2.146(3) . ? Zn1 Zn2 2.1782(9) 16_544 ? Zn1 O2 2.364(5) 18_654 ? Zn1 Zn1 2.8986(13) 18_654 ? Zn1 Zn2 3.1370(12) . ? Zn2 O01 1.8669(12) . ? Zn2 O2 1.954(4) 3_665 ? Zn2 O2 1.954(4) 2_655 ? Zn2 O2 1.954(4) . ? Zn2 Zn1 2.1781(9) 17_554 ? Zn2 Zn1 2.1781(9) 18_654 ? Zn2 Zn1 2.1782(9) 16_544 ? Zn2 Zn1 3.1370(12) 3_665 ? Zn2 Zn1 3.1370(12) 2_655 ? O01 Zn2 1.8667(12) 16_544 ? O01 Zn1 1.9512(6) 17_554 ? O01 Zn1 1.9512(6) 2_655 ? O01 Zn1 1.9512(6) 3_665 ? O01 Zn1 1.9513(6) 18_654 ? O01 Zn1 1.9514(6) 16_544 ? O2' C1 1.384(5) . ? O2' Zn1 1.956(4) 18_654 ? O2 C1 1.264(5) . ? O2 Zn1 2.364(5) 18_654 ? O1 C1 1.205(4) . ? O1 Zn1 1.913(2) 17_554 ? S1 C5 1.698(3) . ? S1 C2 1.701(3) . ? N1 C9 1.416(3) 2_665 ? N1 C9 1.416(3) 3_565 ? N1 C9 1.416(3) . ? C1 C2 1.452(5) . ? C2 C3' 1.269(9) . ? C2 C3 1.510(9) . ? C3 C4 1.360(9) . ? C3' C4 1.536(9) . ? C4 C5 1.356(5) . ? C5 C6 1.474(4) . ? C6 C7 1.382(5) . ? C6 C11 1.398(4) . ? C7 C8 1.384(4) . ? C8 C9 1.392(5) . ? C9 C10 1.393(4) . ? C10 C11 1.379(4) . ? 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 Zn1 Zn1 O1 72.96(12) 17_554 17_554 ? Zn1 Zn1 O01 64.453(19) 17_554 . ? O1 Zn1 O01 108.43(8) 17_554 . ? Zn1 Zn1 O2' 165.87(13) 17_554 18_654 ? O1 Zn1 O2' 120.97(17) 17_554 18_654 ? O01 Zn1 O2' 109.69(13) . 18_654 ? Zn1 Zn1 O1 58.47(9) 17_554 . ? O1 Zn1 O1 103.45(13) 17_554 . ? O01 Zn1 O1 99.73(8) . . ? O2' Zn1 O1 112.36(16) 18_654 . ? Zn1 Zn1 Zn2 107.99(4) 17_554 16_544 ? O1 Zn1 Zn2 94.33(9) 17_554 16_544 ? O01 Zn1 Zn2 53.41(3) . 16_544 ? O2' Zn1 Zn2 75.02(15) 18_654 16_544 ? O1 Zn1 Zn2 151.85(8) . 16_544 ? Zn1 Zn1 O2 154.26(10) 17_554 18_654 ? O1 Zn1 O2 118.11(16) 17_554 18_654 ? O01 Zn1 O2 89.81(10) . 18_654 ? O2' Zn1 O2 24.36(14) 18_654 18_654 ? O1 Zn1 O2 131.77(13) . 18_654 ? Zn2 Zn1 O2 50.75(10) 16_544 18_654 ? Zn1 Zn1 Zn1 82.88(4) 17_554 18_654 ? O1 Zn1 Zn1 149.10(9) 17_554 18_654 ? O01 Zn1 Zn1 42.032(18) . 18_654 ? O2' Zn1 Zn1 84.70(12) 18_654 18_654 ? O1 Zn1 Zn1 78.82(7) . 18_654 ? Zn2 Zn1 Zn1 74.82(3) 16_544 18_654 ? O2 Zn1 Zn1 77.55(10) 18_654 18_654 ? Zn1 Zn1 Zn2 41.33(2) 17_554 . ? O1 Zn1 Zn2 109.93(11) 17_554 . ? O01 Zn1 Zn2 33.886(17) . . ? O2' Zn1 Zn2 126.77(12) 18_654 . ? O1 Zn1 Zn2 66.30(8) . . ? Zn2 Zn1 Zn2 87.29(4) 16_544 . ? O2 Zn1 Zn2 115.80(10) 18_654 . ? Zn1 Zn1 Zn2 42.076(17) 18_654 . ? O01 Zn2 O2 106.43(15) . 3_665 ? O01 Zn2 O2 106.43(15) . 2_655 ? O2 Zn2 O2 112.33(13) 3_665 2_655 ? O01 Zn2 O2 106.43(15) . . ? O2 Zn2 O2 112.33(13) 3_665 . ? O2 Zn2 O2 112.33(13) 2_655 . ? O01 Zn2 Zn1 57.06(3) . 17_554 ? O2 Zn2 Zn1 161.72(16) 3_665 17_554 ? O2 Zn2 Zn1 69.55(14) 2_655 17_554 ? O2 Zn2 Zn1 82.03(12) . 17_554 ? O01 Zn2 Zn1 57.06(3) . 18_654 ? O2 Zn2 Zn1 82.02(12) 3_665 18_654 ? O2 Zn2 Zn1 161.72(16) 2_655 18_654 ? O2 Zn2 Zn1 69.55(14) . 18_654 ? Zn1 Zn2 Zn1 93.24(4) 17_554 18_654 ? O01 Zn2 Zn1 57.06(3) . 16_544 ? O2 Zn2 Zn1 69.55(14) 3_665 16_544 ? O2 Zn2 Zn1 82.02(12) 2_655 16_544 ? O2 Zn2 Zn1 161.72(16) . 16_544 ? Zn1 Zn2 Zn1 93.24(4) 17_554 16_544 ? Zn1 Zn2 Zn1 93.24(4) 18_654 16_544 ? O01 Zn2 Zn1 35.643(17) . 3_665 ? O2 Zn2 Zn1 77.65(13) 3_665 3_665 ? O2 Zn2 Zn1 138.25(14) 2_655 3_665 ? O2 Zn2 Zn1 99.06(15) . 3_665 ? Zn1 Zn2 Zn1 89.25(4) 17_554 3_665 ? Zn1 Zn2 Zn1 30.68(3) 18_654 3_665 ? Zn1 Zn2 Zn1 63.10(3) 16_544 3_665 ? O01 Zn2 Zn1 35.643(17) . 2_655 ? O2 Zn2 Zn1 99.06(15) 3_665 2_655 ? O2 Zn2 Zn1 77.65(13) 2_655 2_655 ? O2 Zn2 Zn1 138.25(14) . 2_655 ? Zn1 Zn2 Zn1 63.10(3) 17_554 2_655 ? Zn1 Zn2 Zn1 89.25(4) 18_654 2_655 ? Zn1 Zn2 Zn1 30.68(3) 16_544 2_655 ? Zn1 Zn2 Zn1 60.62(3) 3_665 2_655 ? O01 Zn2 Zn1 35.643(17) . . ? O2 Zn2 Zn1 138.25(14) 3_665 . ? O2 Zn2 Zn1 99.06(15) 2_655 . ? O2 Zn2 Zn1 77.65(13) . . ? Zn1 Zn2 Zn1 30.68(3) 17_554 . ? Zn1 Zn2 Zn1 63.10(3) 18_654 . ? Zn1 Zn2 Zn1 89.25(4) 16_544 . ? Zn1 Zn2 Zn1 60.62(3) 3_665 . ? Zn1 Zn2 Zn1 60.62(3) 2_655 . ? Zn2 O01 Zn2 180.0 16_544 . ? Zn2 O01 Zn1 110.478(19) 16_544 17_554 ? Zn2 O01 Zn1 69.524(19) . 17_554 ? Zn2 O01 Zn1 69.527(19) 16_544 2_655 ? Zn2 O01 Zn1 110.471(19) . 2_655 ? Zn1 O01 Zn1 95.93(4) 17_554 2_655 ? Zn2 O01 Zn1 69.528(19) 16_544 3_665 ? Zn2 O01 Zn1 110.471(19) . 3_665 ? Zn1 O01 Zn1 153.09(4) 17_554 3_665 ? Zn1 O01 Zn1 108.45(2) 2_655 3_665 ? Zn2 O01 Zn1 69.531(19) 16_544 . ? Zn2 O01 Zn1 110.471(19) . . ? Zn1 O01 Zn1 51.09(4) 17_554 . ? Zn1 O01 Zn1 108.45(2) 2_655 . ? Zn1 O01 Zn1 108.45(2) 3_665 . ? Zn2 O01 Zn1 110.476(19) 16_544 18_654 ? Zn2 O01 Zn1 69.524(19) . 18_654 ? Zn1 O01 Zn1 108.45(2) 17_554 18_654 ? Zn1 O01 Zn1 153.09(4) 2_655 18_654 ? Zn1 O01 Zn1 51.09(4) 3_665 18_654 ? Zn1 O01 Zn1 95.94(4) . 18_654 ? Zn2 O01 Zn1 110.472(19) 16_544 16_544 ? Zn2 O01 Zn1 69.525(19) . 16_544 ? Zn1 O01 Zn1 108.45(2) 17_554 16_544 ? Zn1 O01 Zn1 51.09(4) 2_655 16_544 ? Zn1 O01 Zn1 95.93(4) 3_665 16_544 ? Zn1 O01 Zn1 153.09(4) . 16_544 ? Zn1 O01 Zn1 108.45(2) 18_654 16_544 ? C1 O2' Zn1 122.5(3) . 18_654 ? C1 O2 Zn2 128.8(3) . . ? C1 O2 Zn1 104.2(3) . 18_654 ? Zn2 O2 Zn1 59.69(11) . 18_654 ? C1 O1 Zn1 120.4(2) . 17_554 ? C1 O1 Zn1 123.8(2) . . ? Zn1 O1 Zn1 48.57(7) 17_554 . ? C5 S1 C2 93.36(17) . . ? C9 N1 C9 118.17(13) 2_665 3_565 ? C9 N1 C9 118.17(13) 2_665 . ? C9 N1 C9 118.17(13) 3_565 . ? O1 C1 O2 113.1(4) . . ? O1 C1 O2' 128.0(3) . . ? O2 C1 O2' 43.8(3) . . ? O1 C1 C2 118.3(3) . . ? O2 C1 C2 123.2(4) . . ? O2' C1 C2 110.0(3) . . ? C3' C2 C1 126.4(5) . . ? C3' C2 C3 29.7(4) . . ? C1 C2 C3 130.6(4) . . ? C3' C2 S1 111.0(4) . . ? C1 C2 S1 119.9(3) . . ? C3 C2 S1 107.6(3) . . ? C4 C3 C2 106.5(6) . . ? C2 C3' C4 109.9(6) . . ? C5 C4 C3 116.0(5) . . ? C5 C4 C3' 108.7(5) . . ? C3 C4 C3' 29.2(4) . . ? C4 C5 C6 128.8(3) . . ? C4 C5 S1 110.0(3) . . ? C6 C5 S1 121.2(2) . . ? C7 C6 C11 117.7(3) . . ? C7 C6 C5 121.0(3) . . ? C11 C6 C5 121.3(3) . . ? C6 C7 C8 122.1(3) . . ? C7 C8 C9 119.9(3) . . ? C8 C9 C10 118.7(3) . . ? C8 C9 N1 121.4(3) . . ? C10 C9 N1 119.9(3) . . ? C11 C10 C9 120.8(3) . . ? C10 C11 C6 121.0(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.495 _refine_diff_density_min -0.353 _refine_diff_density_rms 0.055 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 -0.025 -0.015 -0.001 13734 622 ' ' _platon_squeeze_details ; ;