data_61 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H16 Mn N2 O6' _chemical_formula_weight 387.25 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'Pbca ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 12.6358(8) _cell_length_b 15.2897(9) _cell_length_c 16.4183(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3172.0(3) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2989 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 26.01 _exptl_crystal_description 'block' _exptl_crystal_colour 'pale red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 0.870 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.855 _exptl_absorpt_correction_T_max 0.909 _exptl_absorpt_process_details Sphere' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17370 _diffrn_reflns_av_R_equivalents 0.0914 _diffrn_reflns_av_sigmaI/netI 0.0661 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.49 _diffrn_reflns_theta_max 25.03 _reflns_number_total 2789 _reflns_number_gt 1920 _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^)+(0.0755P)^2^+12.3609P] 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 2789 _refine_ls_number_parameters 226 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.1031 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1879 _refine_ls_wR_factor_gt 0.1652 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.180 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.00791(6) 0.08926(5) 0.39865(6) 0.0178(3) Uani 1 1 d . . . C11 C -0.2356(4) 0.0839(4) 0.5984(4) 0.0199(13) Uani 1 1 d . . . C12 C -0.2809(4) 0.1601(4) 0.5903(4) 0.0233(14) Uani 1 1 d . . . H12A H -0.2535 0.2014 0.5526 0.028 Uiso 1 1 calc R . . C13 C -0.3702(5) 0.1811(4) 0.6374(4) 0.0225(14) Uani 1 1 d . . . C14 C -0.4155(4) 0.1243(4) 0.6938(4) 0.0186(13) Uani 1 1 d . . . H14A H -0.4771 0.1399 0.7235 0.022 Uiso 1 1 calc R . . C15 C -0.3692(4) 0.0479(4) 0.7041(4) 0.0198(13) Uani 1 1 d . . . C16 C -0.2791(4) 0.0273(4) 0.6563(4) 0.0193(13) Uani 1 1 d . . . H16A H -0.2465 -0.0281 0.6640 0.023 Uiso 1 1 calc R . . C17 C -0.1419(4) 0.0608(4) 0.5416(4) 0.0209(13) Uani 1 1 d . . . C18 C -0.4174(5) 0.2649(4) 0.6286(4) 0.0232(14) Uani 1 1 d . . . C19 C -0.4159(5) -0.0097(4) 0.7707(4) 0.0201(13) Uani 1 1 d . . . O11 O -0.0939(3) 0.1188(3) 0.5039(3) 0.0249(10) Uani 1 1 d . . . O12 O -0.1183(3) -0.0132(2) 0.5330(3) 0.0231(10) Uani 1 1 d . . . O13 O -0.5067(3) 0.2793(3) 0.6619(3) 0.0411(13) Uani 1 1 d . . . O14 O -0.3675(3) 0.3187(3) 0.5885(3) 0.0336(12) Uani 1 1 d . . . O15 O -0.5093(4) 0.0002(3) 0.7948(3) 0.0442(14) Uani 1 1 d . . . O16 O -0.3604(4) -0.0639(3) 0.8036(4) 0.0483(15) Uani 1 1 d . . . N1 N -0.9373(7) 0.2775(6) 0.6368(5) 0.069(2) Uani 1 1 d . . . N2 N -0.7935(6) 0.2062(6) 0.6200(5) 0.077(3) Uani 1 1 d DU . . C1 C -0.8552(10) 0.3252(7) 0.6657(6) 0.073(3) Uani 1 1 d . . . H1A H -0.8606 0.3811 0.6905 0.087 Uiso 1 1 calc R . . C2 C -0.7675(8) 0.2823(7) 0.6541(5) 0.067(3) Uani 1 1 d . . . H2A H -0.6981 0.3016 0.6673 0.080 Uiso 1 1 calc R . . C3 C -0.8979(7) 0.2075(6) 0.6096(5) 0.056(3) Uani 1 1 d . . . H3A H -0.9376 0.1618 0.5850 0.067 Uiso 1 1 calc R . . C4 C -1.0507(10) 0.2980(10) 0.6364(8) 0.127(5) Uani 1 1 d U . . H4A H -1.0897 0.2500 0.6106 0.191 Uiso 1 1 calc R . . H4B H -1.0627 0.3521 0.6058 0.191 Uiso 1 1 calc R . . H4C H -1.0755 0.3055 0.6925 0.191 Uiso 1 1 calc R . . C5 C -0.7052(11) 0.1595(9) 0.5646(9) 0.125(5) Uani 1 1 d DU . . H5A H -0.7310 0.1401 0.5106 0.150 Uiso 1 1 calc R . . H5B H -0.6381 0.1926 0.5599 0.150 Uiso 1 1 calc R . . C6 C -0.7043(10) 0.0958(8) 0.6222(8) 0.100(4) Uani 1 1 d DU . . H6A H -0.7725 0.0646 0.6281 0.119 Uiso 1 1 calc R . . H6B H -0.6770 0.1153 0.6757 0.119 Uiso 1 1 calc R . . C7 C -0.6174(11) 0.0439(10) 0.5670(10) 0.143(6) Uani 1 1 d DU . . H7A H -0.5982 -0.0110 0.5940 0.214 Uiso 1 1 calc R . . H7B H -0.5542 0.0803 0.5605 0.214 Uiso 1 1 calc R . . H7C H -0.6478 0.0311 0.5134 0.214 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 Mn1 0.0168(5) 0.0079(5) 0.0288(6) -0.0002(4) 0.0008(4) -0.0009(3) C11 0.016(3) 0.013(3) 0.031(4) 0.003(2) 0.000(3) -0.001(2) C12 0.020(3) 0.014(3) 0.036(4) 0.001(3) 0.003(3) 0.000(2) C13 0.024(3) 0.011(3) 0.033(4) -0.001(2) -0.002(3) -0.002(2) C14 0.017(3) 0.016(3) 0.022(3) -0.001(2) 0.001(2) 0.000(2) C15 0.019(3) 0.013(3) 0.028(3) 0.002(2) -0.002(3) -0.002(2) C16 0.020(3) 0.011(3) 0.026(3) 0.001(2) 0.000(3) 0.001(2) C17 0.016(3) 0.016(3) 0.030(4) 0.003(3) -0.002(3) 0.002(2) C18 0.022(3) 0.012(3) 0.036(4) 0.000(3) -0.002(3) 0.008(3) C19 0.022(3) 0.012(3) 0.026(3) -0.002(2) 0.001(3) 0.000(2) O11 0.020(2) 0.011(2) 0.044(3) 0.0032(18) 0.009(2) 0.0009(17) O12 0.022(2) 0.010(2) 0.038(3) -0.0012(18) 0.0016(19) 0.0046(17) O13 0.029(3) 0.017(2) 0.077(4) 0.006(2) 0.015(2) 0.008(2) O14 0.034(2) 0.011(2) 0.057(3) 0.012(2) 0.012(2) 0.0052(19) O15 0.039(3) 0.033(3) 0.061(4) 0.023(3) 0.020(3) 0.011(2) O16 0.031(3) 0.029(3) 0.085(4) 0.034(3) 0.007(3) -0.003(2) N1 0.071(6) 0.087(6) 0.050(5) -0.023(5) -0.019(4) -0.007(5) N2 0.063(5) 0.102(7) 0.066(5) -0.035(5) 0.008(4) -0.058(5) C1 0.110(9) 0.069(7) 0.040(6) -0.012(5) -0.014(6) -0.029(7) C2 0.071(6) 0.074(7) 0.054(6) -0.031(5) 0.019(5) -0.050(6) C3 0.065(6) 0.074(7) 0.029(5) -0.004(4) 0.005(4) -0.046(5) C4 0.105(8) 0.153(10) 0.123(8) -0.036(8) -0.043(7) 0.020(7) C5 0.132(6) 0.119(6) 0.123(6) 0.001(5) -0.016(5) -0.014(5) C6 0.107(6) 0.103(6) 0.089(6) 0.006(5) 0.004(5) -0.025(5) C7 0.130(9) 0.128(9) 0.170(10) -0.032(8) -0.048(8) -0.002(8) _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 Mn1 O14 2.122(4) 4_556 ? Mn1 O12 2.135(4) 5_556 ? Mn1 O15 2.186(5) 2_454 ? Mn1 O11 2.201(4) . ? Mn1 O13 2.249(5) 4_556 ? Mn1 O16 2.462(5) 2_454 ? Mn1 C18 2.462(6) 4_556 ? C11 C12 1.306(8) . ? C11 C16 1.398(8) . ? C11 C17 1.548(8) . ? C12 C13 1.405(8) . ? C12 H12A 0.9500 . ? C13 C14 1.393(8) . ? C13 C18 1.420(8) . ? C14 C15 1.316(8) . ? C14 H14A 0.9500 . ? C15 C16 1.419(8) . ? C15 C19 1.523(8) . ? C16 H16A 0.9500 . ? C17 O12 1.178(7) . ? C17 O11 1.241(7) . ? C18 O14 1.228(7) . ? C18 O13 1.273(7) . ? C18 Mn1 2.462(6) 4_456 ? C19 O16 1.213(7) . ? C19 O15 1.254(7) . ? O12 Mn1 2.135(4) 5_556 ? O13 Mn1 2.249(5) 4_456 ? O14 Mn1 2.122(4) 4_456 ? O15 Mn1 2.186(5) 2_455 ? O16 Mn1 2.462(5) 2_455 ? N1 C3 1.262(12) . ? N1 C1 1.354(12) . ? N1 C4 1.467(14) . ? N2 C2 1.332(11) . ? N2 C3 1.331(11) . ? N2 C5 1.607(13) . ? C1 C2 1.301(14) . ? C1 H1A 0.9500 . ? C2 H2A 0.9500 . ? C3 H3A 0.9500 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.358(13) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.629(14) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? 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 O14 Mn1 O12 79.87(16) 4_556 5_556 ? O14 Mn1 O15 119.1(2) 4_556 2_454 ? O12 Mn1 O15 93.67(17) 5_556 2_454 ? O14 Mn1 O11 102.66(17) 4_556 . ? O12 Mn1 O11 94.64(16) 5_556 . ? O15 Mn1 O11 138.19(18) 2_454 . ? O14 Mn1 O13 60.82(16) 4_556 4_556 ? O12 Mn1 O13 140.57(15) 5_556 4_556 ? O15 Mn1 O13 102.4(2) 2_454 4_556 ? O11 Mn1 O13 96.64(18) . 4_556 ? O14 Mn1 O16 136.81(18) 4_556 2_454 ? O12 Mn1 O16 137.93(16) 5_556 2_454 ? O15 Mn1 O16 54.05(16) 2_454 2_454 ? O11 Mn1 O16 95.04(17) . 2_454 ? O13 Mn1 O16 78.36(18) 4_556 2_454 ? O14 Mn1 C18 29.92(18) 4_556 4_556 ? O12 Mn1 C18 109.78(18) 5_556 4_556 ? O15 Mn1 C18 115.0(2) 2_454 4_556 ? O11 Mn1 C18 100.42(18) . 4_556 ? O13 Mn1 C18 30.92(18) 4_556 4_556 ? O16 Mn1 C18 108.5(2) 2_454 4_556 ? C12 C11 C16 116.7(5) . . ? C12 C11 C17 118.5(5) . . ? C16 C11 C17 124.7(5) . . ? C11 C12 C13 120.0(6) . . ? C11 C12 H12A 120.0 . . ? C13 C12 H12A 120.0 . . ? C14 C13 C12 123.6(6) . . ? C14 C13 C18 117.3(6) . . ? C12 C13 C18 119.2(6) . . ? C15 C14 C13 117.2(5) . . ? C15 C14 H14A 121.4 . . ? C13 C14 H14A 121.4 . . ? C14 C15 C16 118.9(5) . . ? C14 C15 C19 115.7(5) . . ? C16 C15 C19 125.4(5) . . ? C11 C16 C15 123.6(5) . . ? C11 C16 H16A 118.2 . . ? C15 C16 H16A 118.2 . . ? O12 C17 O11 120.2(6) . . ? O12 C17 C11 119.0(5) . . ? O11 C17 C11 120.8(5) . . ? O14 C18 O13 124.7(5) . . ? O14 C18 C13 116.3(5) . . ? O13 C18 C13 119.0(6) . . ? O14 C18 Mn1 59.5(3) . 4_456 ? O13 C18 Mn1 65.2(3) . 4_456 ? C13 C18 Mn1 174.9(5) . 4_456 ? O16 C19 O15 119.1(6) . . ? O16 C19 C15 119.4(5) . . ? O15 C19 C15 121.4(5) . . ? C17 O11 Mn1 122.0(4) . . ? C17 O12 Mn1 128.7(4) . 5_556 ? C18 O13 Mn1 83.8(4) . 4_456 ? C18 O14 Mn1 90.6(3) . 4_456 ? C19 O15 Mn1 99.4(4) . 2_455 ? C19 O16 Mn1 87.2(4) . 2_455 ? C3 N1 C1 106.2(9) . . ? C3 N1 C4 124.3(9) . . ? C1 N1 C4 129.5(11) . . ? C2 N2 C3 106.6(9) . . ? C2 N2 C5 117.0(8) . . ? C3 N2 C5 128.5(8) . . ? C2 C1 N1 109.3(9) . . ? C2 C1 H1A 125.4 . . ? N1 C1 H1A 125.4 . . ? C1 C2 N2 107.0(9) . . ? C1 C2 H2A 126.5 . . ? N2 C2 H2A 126.5 . . ? N1 C3 N2 111.0(8) . . ? N1 C3 H3A 124.5 . . ? N2 C3 H3A 124.5 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 N2 86.0(10) . . ? C6 C5 H5A 114.3 . . ? N2 C5 H5A 114.3 . . ? C6 C5 H5B 114.3 . . ? N2 C5 H5B 114.3 . . ? H5A C5 H5B 111.5 . . ? C5 C6 C7 88.2(10) . . ? C5 C6 H6A 114.0 . . ? C7 C6 H6A 114.0 . . ? C5 C6 H6B 114.0 . . ? C7 C6 H6B 114.0 . . ? H6A C6 H6B 111.2 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? 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 C16 C11 C12 C13 -1.2(9) . . . . ? C17 C11 C12 C13 176.0(5) . . . . ? C11 C12 C13 C14 -0.3(10) . . . . ? C11 C12 C13 C18 179.0(6) . . . . ? C12 C13 C14 C15 1.8(9) . . . . ? C18 C13 C14 C15 -177.4(6) . . . . ? C13 C14 C15 C16 -1.8(8) . . . . ? C13 C14 C15 C19 175.6(5) . . . . ? C12 C11 C16 C15 1.3(9) . . . . ? C17 C11 C16 C15 -175.8(5) . . . . ? C14 C15 C16 C11 0.3(9) . . . . ? C19 C15 C16 C11 -176.8(6) . . . . ? C12 C11 C17 O12 -160.5(6) . . . . ? C16 C11 C17 O12 16.5(9) . . . . ? C12 C11 C17 O11 17.8(9) . . . . ? C16 C11 C17 O11 -165.2(6) . . . . ? C14 C13 C18 O14 169.1(6) . . . . ? C12 C13 C18 O14 -10.2(9) . . . . ? C14 C13 C18 O13 -11.0(9) . . . . ? C12 C13 C18 O13 169.7(6) . . . . ? C14 C13 C18 Mn1 -157(5) . . . 4_456 ? C12 C13 C18 Mn1 23(6) . . . 4_456 ? C14 C15 C19 O16 -154.3(6) . . . . ? C16 C15 C19 O16 22.9(9) . . . . ? C14 C15 C19 O15 22.5(9) . . . . ? C16 C15 C19 O15 -160.4(6) . . . . ? O12 C17 O11 Mn1 15.5(8) . . . . ? C11 C17 O11 Mn1 -162.8(4) . . . . ? O14 Mn1 O11 C17 -144.3(4) 4_556 . . . ? O12 Mn1 O11 C17 -63.7(4) 5_556 . . . ? O15 Mn1 O11 C17 37.1(6) 2_454 . . . ? O13 Mn1 O11 C17 154.2(4) 4_556 . . . ? O16 Mn1 O11 C17 75.3(5) 2_454 . . . ? C18 Mn1 O11 C17 -174.8(4) 4_556 . . . ? O11 C17 O12 Mn1 91.4(7) . . . 5_556 ? C11 C17 O12 Mn1 -90.3(6) . . . 5_556 ? O14 C18 O13 Mn1 3.0(7) . . . 4_456 ? C13 C18 O13 Mn1 -176.9(6) . . . 4_456 ? O13 C18 O14 Mn1 -3.1(7) . . . 4_456 ? C13 C18 O14 Mn1 176.8(5) . . . 4_456 ? O16 C19 O15 Mn1 4.8(7) . . . 2_455 ? C15 C19 O15 Mn1 -172.0(5) . . . 2_455 ? O15 C19 O16 Mn1 -4.2(6) . . . 2_455 ? C15 C19 O16 Mn1 172.6(5) . . . 2_455 ? C3 N1 C1 C2 0.7(12) . . . . ? C4 N1 C1 C2 179.6(11) . . . . ? N1 C1 C2 N2 -1.8(12) . . . . ? C3 N2 C2 C1 2.2(11) . . . . ? C5 N2 C2 C1 153.9(10) . . . . ? C1 N1 C3 N2 0.7(11) . . . . ? C4 N1 C3 N2 -178.3(10) . . . . ? C2 N2 C3 N1 -1.8(11) . . . . ? C5 N2 C3 N1 -149.2(10) . . . . ? C2 N2 C5 C6 114.2(12) . . . . ? C3 N2 C5 C6 -101.3(13) . . . . ? N2 C5 C6 C7 178.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.796 _refine_diff_density_min -0.808 _refine_diff_density_rms 0.114