data_l1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H48 Cl2 Mn4 N8 O26' _chemical_formula_weight 1299.48 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' 'Cl' 'Cl' 0.1484 0.1585 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.084(2) _cell_length_b 11.692(2) _cell_length_c 12.112(2) _cell_angle_alpha 78.20(3) _cell_angle_beta 84.40(3) _cell_angle_gamma 67.70(3) _cell_volume 1293.0(5) _cell_formula_units_Z 1 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'parallelepipedic plate' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.671 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 662 _exptl_absorpt_coefficient_mu 1.151 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5650 _exptl_absorpt_correction_T_max 0.6956 _exptl_absorpt_process_details '(blessing, 1995, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 8569 _diffrn_reflns_av_R_equivalents 0.0742 _diffrn_reflns_av_sigmaI/netI 0.1272 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 26.66 _reflns_number_total 5385 _reflns_number_gt 2948 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^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 5385 _refine_ls_number_parameters 372 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1431 _refine_ls_R_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.1987 _refine_ls_wR_factor_gt 0.1574 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.991 _refine_ls_shift/su_max 0.005 _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 0.28067(8) 0.80960(8) -0.02307(7) 0.0412(3) Uani 1 1 d . . . Mn2 Mn -0.01070(8) 1.02775(8) -0.13666(7) 0.0385(3) Uani 1 1 d . . . O1 O 0.0371(3) 0.8777(3) -0.0151(3) 0.0367(8) Uani 1 1 d . . . O2 O 0.1876(4) 0.9791(4) -0.1493(3) 0.0450(10) Uani 1 1 d . . . O3 O -0.2115(3) 1.0875(4) -0.1184(3) 0.0417(9) Uani 1 1 d . . . O13 O 0.6754(5) 0.7594(6) 0.0446(6) 0.102(2) Uani 1 1 d . . . O11 O 0.4946(4) 0.7010(5) 0.0698(4) 0.0650(13) Uani 1 1 d . . . O12 O 0.4850(5) 0.8613(5) -0.0543(5) 0.0694(13) Uani 1 1 d . . . O1W O 0.3478(5) 0.7109(4) -0.1660(4) 0.0652(12) Uani 1 1 d . . . H4AA H 0.3132 0.6408 -0.1636 0.098 Uiso 1 1 d R . . H4AB H 0.3925 0.7237 -0.2146 0.098 Uiso 1 1 d R . . O2W O 0.6931(9) 0.4749(10) 0.4207(7) 0.160(3) Uani 1 1 d . . . H2WB H 0.6539 0.4794 0.3620 0.240 Uiso 1 1 d R . . H2WA H 0.7336 0.5197 0.4347 0.240 Uiso 1 1 d R . . O3W O 0.7287(7) 0.4773(6) 0.1953(6) 0.111(2) Uani 1 1 d . . . H3WB H 0.6809 0.5439 0.1553 0.167 Uiso 1 1 d R . . H3WA H 0.8133 0.4499 0.2135 0.167 Uiso 1 1 d R . . Cl1 Cl 0.5341(3) 0.2307(3) 0.4723(2) 0.1007(8) Uani 1 1 d D . . O7 O 0.6559(12) 0.2443(13) 0.5053(11) 0.209(5) Uani 1 1 d D A 1 O8 O 0.4094(18) 0.3397(15) 0.4382(17) 0.152(7) Uani 0.60 1 d PD A 1 O9 O 0.615(2) 0.158(3) 0.3979(19) 0.199(13) Uani 0.60 1 d PD A 1 O10 O 0.4758(9) 0.1515(11) 0.5556(8) 0.095(3) Uani 0.60 1 d P A 1 O8A O 0.473(3) 0.3638(18) 0.430(3) 0.172(15) Uani 0.40 1 d PDU A 2 O9A O 0.552(3) 0.175(2) 0.375(2) 0.100(7) Uani 0.40 1 d PDU A 2 O10A O 0.501(4) 0.243(4) 0.576(2) 0.239(16) Uani 0.40 1 d PDU A 2 N1 N 0.2204(4) 0.6412(5) 0.0561(4) 0.0430(11) Uani 1 1 d . . . N2 N 0.0007(5) 1.1811(5) -0.2496(4) 0.0457(12) Uani 1 1 d . . . N3 N -0.0661(5) 0.9469(5) -0.2656(4) 0.0501(12) Uani 1 1 d . . . N4 N 0.5544(5) 0.7746(6) 0.0197(6) 0.0618(16) Uani 1 1 d . . . C1 C 0.0811(5) 0.6570(5) 0.0523(5) 0.0401(13) Uani 1 1 d . . . C2 C 0.0322(6) 0.5614(6) 0.0994(5) 0.0466(14) Uani 1 1 d . . . H2A H -0.0644 0.5744 0.0966 0.056 Uiso 1 1 calc R . . C3 C 0.1252(7) 0.4496(6) 0.1493(6) 0.0553(16) Uani 1 1 d . . . H3B H 0.0933 0.3848 0.1810 0.066 Uiso 1 1 calc R . . C4 C 0.2687(7) 0.4315(6) 0.1530(6) 0.0628(18) Uani 1 1 d . . . H4A H 0.3347 0.3549 0.1872 0.075 Uiso 1 1 calc R . . C5 C 0.3111(6) 0.5293(6) 0.1053(6) 0.0506(15) Uani 1 1 d . . . H5A H 0.4076 0.5171 0.1072 0.061 Uiso 1 1 calc R . . C6 C -0.0173(5) 0.7805(5) -0.0100(5) 0.0434(14) Uani 1 1 d . . . H6A H -0.0291 0.7719 -0.0860 0.052 Uiso 1 1 calc R . . H6B H -0.1107 0.8036 0.0275 0.052 Uiso 1 1 calc R . . C7 C 0.1356(6) 1.1808(6) -0.2675(5) 0.0478(14) Uani 1 1 d . . . C8 C 0.1605(7) 1.2832(7) -0.3280(5) 0.0578(17) Uani 1 1 d . . . H8B H 0.2536 1.2819 -0.3387 0.069 Uiso 1 1 calc R . . C9 C 0.0474(8) 1.3882(7) -0.3731(6) 0.070(2) Uani 1 1 d . . . H9B H 0.0633 1.4589 -0.4130 0.084 Uiso 1 1 calc R . . C10 C -0.0890(8) 1.3878(7) -0.3586(6) 0.070(2) Uani 1 1 d . . . H10B H -0.1663 1.4576 -0.3898 0.083 Uiso 1 1 calc R . . C11 C -0.1101(6) 1.2832(6) -0.2978(5) 0.0514(15) Uani 1 1 d . . . H11B H -0.2024 1.2822 -0.2893 0.062 Uiso 1 1 calc R . . C12 C 0.2495(6) 1.0610(6) -0.2165(6) 0.0565(17) Uani 1 1 d . . . H12A H 0.3089 1.0205 -0.2760 0.068 Uiso 1 1 calc R . . H12B H 0.3101 1.0790 -0.1705 0.068 Uiso 1 1 calc R . . C13 C -0.2073(6) 0.9648(6) -0.2589(5) 0.0474(14) Uani 1 1 d . . . C14 C -0.2635(8) 0.9143(8) -0.3273(7) 0.074(2) Uani 1 1 d . . . H14A H -0.3609 0.9287 -0.3230 0.088 Uiso 1 1 calc R . . C15 C -0.1766(9) 0.8435(9) -0.4012(8) 0.091(3) Uani 1 1 d . . . H15A H -0.2130 0.8063 -0.4453 0.109 Uiso 1 1 calc R . . C16 C -0.0342(9) 0.8280(9) -0.4095(7) 0.086(3) Uani 1 1 d . . . H16A H 0.0266 0.7828 -0.4614 0.103 Uiso 1 1 calc R . . C17 C 0.0163(8) 0.8798(7) -0.3409(6) 0.0668(19) Uani 1 1 d . . . H17A H 0.1130 0.8681 -0.3465 0.080 Uiso 1 1 calc R . . C18 C -0.2951(6) 1.0427(7) -0.1756(6) 0.0538(16) Uani 1 1 d . . . H18A H -0.3724 1.1140 -0.2144 0.065 Uiso 1 1 calc R . . H18B H -0.3375 0.9930 -0.1205 0.065 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 0.0253(4) 0.0467(6) 0.0514(6) -0.0133(4) 0.0041(3) -0.0121(4) Mn2 0.0280(4) 0.0444(5) 0.0427(5) -0.0091(4) 0.0025(3) -0.0131(4) O1 0.0303(17) 0.034(2) 0.049(2) -0.0111(17) 0.0007(15) -0.0131(15) O2 0.0298(18) 0.045(2) 0.058(3) -0.0085(19) 0.0102(16) -0.0137(16) O3 0.0321(18) 0.052(2) 0.044(2) -0.0159(19) -0.0004(15) -0.0156(17) O13 0.039(3) 0.112(5) 0.167(6) -0.039(4) -0.014(3) -0.030(3) O11 0.045(2) 0.067(3) 0.084(4) -0.014(3) -0.002(2) -0.022(2) O12 0.047(3) 0.068(3) 0.092(4) -0.011(3) -0.003(2) -0.021(2) O1W 0.070(3) 0.065(3) 0.063(3) -0.022(2) 0.016(2) -0.025(2) O2W 0.173(8) 0.211(10) 0.137(7) -0.057(7) 0.001(6) -0.106(7) O3W 0.116(5) 0.088(5) 0.141(6) -0.013(4) -0.023(4) -0.048(4) Cl1 0.0998(17) 0.108(2) 0.0822(16) -0.0223(14) 0.0133(13) -0.0261(14) O7 0.181(10) 0.274(14) 0.228(13) -0.051(11) -0.024(9) -0.139(10) O8 0.120(12) 0.112(11) 0.168(15) 0.030(10) -0.046(11) 0.001(9) O9 0.20(2) 0.26(3) 0.138(17) -0.107(18) 0.105(17) -0.08(2) O10 0.076(6) 0.107(8) 0.078(6) 0.010(6) 0.038(5) -0.030(5) O8A 0.180(18) 0.157(17) 0.175(17) -0.030(10) -0.011(10) -0.054(10) O9A 0.128(11) 0.091(9) 0.100(11) -0.036(7) 0.012(8) -0.055(8) O10A 0.235(18) 0.246(18) 0.214(18) -0.044(10) 0.006(10) -0.067(11) N1 0.029(2) 0.049(3) 0.051(3) -0.016(2) 0.0058(19) -0.012(2) N2 0.048(3) 0.051(3) 0.038(3) -0.010(2) 0.007(2) -0.019(2) N3 0.040(3) 0.059(3) 0.051(3) -0.014(3) 0.001(2) -0.016(2) N4 0.023(2) 0.074(4) 0.094(5) -0.038(4) 0.001(3) -0.014(3) C1 0.037(3) 0.045(3) 0.042(3) -0.019(3) 0.002(2) -0.014(2) C2 0.048(3) 0.049(4) 0.048(4) -0.008(3) 0.002(3) -0.026(3) C3 0.065(4) 0.051(4) 0.057(4) -0.011(3) -0.003(3) -0.029(3) C4 0.063(4) 0.043(4) 0.069(5) 0.002(3) -0.004(3) -0.011(3) C5 0.035(3) 0.044(4) 0.067(4) -0.009(3) 0.001(3) -0.009(3) C6 0.037(3) 0.046(4) 0.052(4) -0.009(3) -0.003(2) -0.021(3) C7 0.051(3) 0.049(4) 0.046(4) -0.014(3) 0.014(3) -0.021(3) C8 0.058(4) 0.064(5) 0.052(4) -0.008(3) 0.013(3) -0.028(3) C9 0.090(5) 0.067(5) 0.056(4) -0.003(4) 0.010(4) -0.038(4) C10 0.081(5) 0.065(5) 0.044(4) 0.002(4) -0.007(3) -0.011(4) C11 0.048(3) 0.062(4) 0.039(3) -0.007(3) 0.000(3) -0.016(3) C12 0.040(3) 0.055(4) 0.071(4) -0.007(3) 0.018(3) -0.020(3) C13 0.045(3) 0.047(4) 0.049(4) -0.012(3) -0.009(3) -0.012(3) C14 0.068(5) 0.081(6) 0.083(6) -0.028(5) -0.015(4) -0.031(4) C15 0.097(6) 0.105(7) 0.084(6) -0.046(6) -0.023(5) -0.032(5) C16 0.082(5) 0.105(7) 0.068(5) -0.054(5) 0.009(4) -0.014(5) C17 0.062(4) 0.072(5) 0.063(5) -0.028(4) 0.001(3) -0.013(4) C18 0.036(3) 0.070(4) 0.064(4) -0.025(3) -0.007(3) -0.020(3) _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 O2 2.185(4) . ? Mn1 O1W 2.187(5) . ? Mn1 O3 2.201(4) 2_575 ? Mn1 O1 2.275(3) . ? Mn1 N1 2.277(5) . ? Mn1 O11 2.312(5) . ? Mn1 O12 2.336(4) . ? Mn2 O2 1.860(3) . ? Mn2 O3 1.881(3) . ? Mn2 O1 1.980(4) . ? Mn2 N2 2.055(5) . ? Mn2 N3 2.195(5) . ? Mn2 O1 2.277(4) 2_575 ? O1 C6 1.426(6) . ? O1 Mn2 2.277(4) 2_575 ? O2 C12 1.415(7) . ? O3 C18 1.436(7) . ? O3 Mn1 2.201(4) 2_575 ? O13 N4 1.224(6) . ? O11 N4 1.257(7) . ? O12 N4 1.238(7) . ? Cl1 O10A 1.30(2) . ? Cl1 O9 1.356(17) . ? Cl1 O7 1.401(9) . ? Cl1 O9A 1.421(18) . ? Cl1 O8 1.431(12) . ? Cl1 O8A 1.441(19) . ? Cl1 O10 1.462(9) . ? N1 C5 1.335(7) . ? N1 C1 1.350(6) . ? N2 C7 1.355(7) . ? N2 C11 1.358(8) . ? N3 C17 1.337(8) . ? N3 C13 1.355(7) . ? C1 C2 1.386(8) . ? C1 C6 1.501(8) . ? C2 C3 1.346(9) . ? C3 C4 1.385(8) . ? C4 C5 1.369(9) . ? C7 C8 1.367(9) . ? C7 C12 1.492(9) . ? C8 C9 1.374(10) . ? C9 C10 1.371(10) . ? C10 C11 1.372(10) . ? C13 C14 1.379(9) . ? C13 C18 1.490(8) . ? C14 C15 1.362(11) . ? C15 C16 1.374(11) . ? C16 C17 1.356(10) . ? 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 O2 Mn1 O1W 85.67(17) . . ? O2 Mn1 O3 93.21(15) . 2_575 ? O1W Mn1 O3 178.87(17) . 2_575 ? O2 Mn1 O1 69.37(13) . . ? O1W Mn1 O1 105.76(15) . . ? O3 Mn1 O1 73.88(13) 2_575 . ? O2 Mn1 N1 135.46(15) . . ? O1W Mn1 N1 83.09(17) . . ? O3 Mn1 N1 97.78(16) 2_575 . ? O1 Mn1 N1 72.59(14) . . ? O2 Mn1 O11 138.07(16) . . ? O1W Mn1 O11 94.52(18) . . ? O3 Mn1 O11 86.27(16) 2_575 . ? O1 Mn1 O11 147.95(16) . . ? N1 Mn1 O11 85.84(17) . . ? O2 Mn1 O12 83.67(16) . . ? O1W Mn1 O12 88.81(18) . . ? O3 Mn1 O12 91.00(16) 2_575 . ? O1 Mn1 O12 147.81(16) . . ? N1 Mn1 O12 138.73(17) . . ? O11 Mn1 O12 54.45(17) . . ? O2 Mn2 O3 175.39(17) . . ? O2 Mn2 O1 82.75(15) . . ? O3 Mn2 O1 98.52(16) . . ? O2 Mn2 N2 81.11(18) . . ? O3 Mn2 N2 96.99(18) . . ? O1 Mn2 N2 162.08(16) . . ? O2 Mn2 N3 104.50(18) . . ? O3 Mn2 N3 79.77(16) . . ? O1 Mn2 N3 97.79(17) . . ? N2 Mn2 N3 93.75(19) . . ? O2 Mn2 O1 95.85(15) . 2_575 ? O3 Mn2 O1 80.03(14) . 2_575 ? O1 Mn2 O1 80.56(15) . 2_575 ? N2 Mn2 O1 93.38(16) . 2_575 ? N3 Mn2 O1 159.24(15) . 2_575 ? C6 O1 Mn2 123.0(3) . . ? C6 O1 Mn1 113.8(3) . . ? Mn2 O1 Mn1 100.25(14) . . ? C6 O1 Mn2 120.0(3) . 2_575 ? Mn2 O1 Mn2 99.44(15) . 2_575 ? Mn1 O1 Mn2 95.31(13) . 2_575 ? C12 O2 Mn2 120.0(3) . . ? C12 O2 Mn1 131.2(3) . . ? Mn2 O2 Mn1 107.63(17) . . ? C18 O3 Mn2 120.3(3) . . ? C18 O3 Mn1 127.5(3) . 2_575 ? Mn2 O3 Mn1 110.77(16) . 2_575 ? N4 O11 Mn1 94.6(4) . . ? N4 O12 Mn1 94.0(4) . . ? O10A Cl1 O9 148.2(19) . . ? O10A Cl1 O7 78.9(18) . . ? O9 Cl1 O7 90.4(11) . . ? O10A Cl1 O9A 156(2) . . ? O7 Cl1 O9A 115.7(12) . . ? O10A Cl1 O8 89.2(18) . . ? O9 Cl1 O8 121.7(14) . . ? O7 Cl1 O8 119.8(11) . . ? O9A Cl1 O8 98.3(14) . . ? O10A Cl1 O8A 94.1(18) . . ? O9 Cl1 O8A 116.0(19) . . ? O7 Cl1 O8A 90.2(14) . . ? O9A Cl1 O8A 104.2(17) . . ? O10A Cl1 O10 54.0(17) . . ? O9 Cl1 O10 106.9(13) . . ? O7 Cl1 O10 115.4(7) . . ? O9A Cl1 O10 102.1(12) . . ? O8 Cl1 O10 102.7(9) . . ? O8A Cl1 O10 129.6(15) . . ? C5 N1 C1 117.9(5) . . ? C5 N1 Mn1 125.5(4) . . ? C1 N1 Mn1 116.7(4) . . ? C7 N2 C11 118.8(5) . . ? C7 N2 Mn2 113.5(4) . . ? C11 N2 Mn2 127.4(4) . . ? C17 N3 C13 118.0(6) . . ? C17 N3 Mn2 130.9(4) . . ? C13 N3 Mn2 111.0(4) . . ? O13 N4 O12 122.8(6) . . ? O13 N4 O11 120.4(7) . . ? O12 N4 O11 116.9(5) . . ? N1 C1 C2 121.5(5) . . ? N1 C1 C6 117.0(5) . . ? C2 C1 C6 121.4(5) . . ? C3 C2 C1 119.7(5) . . ? C2 C3 C4 119.5(6) . . ? C5 C4 C3 118.3(6) . . ? N1 C5 C4 123.1(6) . . ? O1 C6 C1 111.6(4) . . ? N2 C7 C8 121.1(6) . . ? N2 C7 C12 114.2(5) . . ? C8 C7 C12 124.7(5) . . ? C7 C8 C9 119.8(6) . . ? C10 C9 C8 119.5(7) . . ? C9 C10 C11 119.2(7) . . ? N2 C11 C10 121.5(6) . . ? O2 C12 C7 110.5(4) . . ? N3 C13 C14 120.7(6) . . ? N3 C13 C18 115.9(5) . . ? C14 C13 C18 123.4(6) . . ? C15 C14 C13 120.1(7) . . ? C14 C15 C16 118.9(7) . . ? C17 C16 C15 118.9(7) . . ? N3 C17 C16 123.3(7) . . ? O3 C18 C13 112.1(4) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.66 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.466 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.093