# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'E. Colacio' _publ_contact_author_address ; Universidad de Granada Departamento de Quimica Inorganica Facultad de Ciencias Granada 18071-Granada SPAIN ; _publ_contact_author_email ECOLACIO@UGR.ES _publ_section_title ; Unique Self-Assembled 2D Metal-Tetrazolate networks: Crystal Structure and Magnetic Properties of [M(pmtz)2] (M=Co(II) and Fe(II); Hpmzt=5 (pyrimidyl)tetrazole) ; loop_ _publ_author_name 'E. Colacio' 'Raikko Kivekas' 'Antonio Rodriguez' data_Compound_1 _database_code_depnum_ccdc_archive 'CCDC 277210' _audit_creation_method SHELXL-97 _chemical_name_common (Co(C5N6H3)2) _chemical_formula_sum 'C10 H6 Co N12' _chemical_formula_weight 353.20 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' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 8.2299(6) _cell_length_b 9.3483(7) _cell_length_c 17.8999(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1377.14(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 27.85 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not meaured' _exptl_crystal_density_diffrn 1.704 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 708 _exptl_absorpt_coefficient_mu 1.268 _exptl_absorpt_correction_type 'empirical (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.79522 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD system' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.26 _diffrn_reflns_number 8089 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1612 _reflns_number_gt 1399 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0363P)^2^+1.0780P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1612 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0787 _refine_ls_wR_factor_gt 0.0752 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _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 Co Co 0.0000 0.0000 0.0000 0.00910(12) Uani 1 2 d S . . N1 N 0.14909(18) 0.17760(16) 0.01829(8) 0.0114(3) Uani 1 1 d . . . N2 N -0.04425(18) 0.04668(16) 0.11580(8) 0.0109(3) Uani 1 1 d . . . C1 C 0.0292(2) 0.16530(19) 0.14168(10) 0.0120(4) Uani 1 1 d . . . N3 N 0.19220(18) -0.14249(16) 0.02829(9) 0.0120(3) Uani 1 1 d . . . C5 C 0.1374(2) 0.23369(19) 0.08694(9) 0.0113(3) Uani 1 1 d . . . C4 C -0.1403(2) -0.02362(19) 0.16378(10) 0.0147(4) Uani 1 1 d . . . H4 H -0.1931 -0.1062 0.1479 0.018 Uiso 1 1 calc R . . N4 N 0.01399(19) 0.22063(18) 0.20969(9) 0.0183(4) Uani 1 1 d . . . C3 C -0.1626(2) 0.0233(2) 0.23600(11) 0.0179(4) Uani 1 1 d . . . H3 H -0.2282 -0.0263 0.2695 0.022 Uiso 1 1 calc R . . C2 C -0.0831(2) 0.1478(2) 0.25651(11) 0.0199(4) Uani 1 1 d . . . H2 H -0.0975 0.1825 0.3048 0.024 Uiso 1 1 calc R . . N5 N 0.25700(17) 0.25705(15) -0.01818(9) 0.0125(3) Uani 1 1 d . . . N7 N 0.26526(18) -0.15389(16) 0.09551(8) 0.0134(3) Uani 1 1 d . . . 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 Co 0.00999(19) 0.00668(19) 0.01062(19) -0.00022(12) 0.00035(12) 0.00004(12) N1 0.0118(7) 0.0084(7) 0.0141(7) 0.0007(6) 0.0008(6) -0.0008(6) N2 0.0120(7) 0.0082(7) 0.0125(7) 0.0009(6) 0.0003(6) 0.0019(6) C1 0.0116(8) 0.0105(8) 0.0140(9) 0.0001(7) -0.0009(6) 0.0012(6) N3 0.0126(7) 0.0100(7) 0.0133(7) -0.0011(6) -0.0018(6) 0.0017(6) C5 0.0119(8) 0.0099(8) 0.0121(8) -0.0013(7) -0.0008(6) 0.0003(6) C4 0.0157(9) 0.0106(8) 0.0179(10) 0.0014(7) 0.0020(7) -0.0004(7) N4 0.0214(9) 0.0178(9) 0.0157(8) -0.0039(7) 0.0038(6) -0.0024(6) C3 0.0210(10) 0.0173(9) 0.0154(9) 0.0033(7) 0.0047(8) 0.0002(7) C2 0.0236(10) 0.0229(10) 0.0133(9) -0.0031(8) 0.0045(7) -0.0001(8) N5 0.0129(7) 0.0099(7) 0.0148(7) -0.0009(6) 0.0019(6) -0.0025(6) N7 0.0136(7) 0.0122(7) 0.0144(7) -0.0012(6) -0.0018(6) 0.0018(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co N1 2.0902(15) . ? Co N1 2.0902(15) 5 ? Co N3 2.1290(15) . ? Co N3 2.1290(15) 5 ? Co N2 2.1493(15) 5 ? Co N2 2.1493(15) . ? N1 N5 1.329(2) . ? N1 C5 1.339(2) . ? N2 C4 1.339(2) . ? N2 C1 1.345(2) . ? C1 N4 1.329(2) . ? C1 C5 1.470(2) . ? N3 N5 1.322(2) 7_655 ? N3 N7 1.349(2) . ? C5 N7 1.331(2) 7_665 ? C4 C3 1.378(3) . ? N4 C2 1.343(2) . ? C3 C2 1.385(3) . ? N5 N3 1.322(2) 7_665 ? N7 C5 1.331(2) 7_655 ? 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 Co N1 180.00(9) . 5 ? N1 Co N3 91.35(6) . . ? N1 Co N3 88.65(6) 5 . ? N1 Co N3 88.65(6) . 5 ? N1 Co N3 91.35(6) 5 5 ? N3 Co N3 180.00(10) . 5 ? N1 Co N2 102.29(6) . 5 ? N1 Co N2 77.71(6) 5 5 ? N3 Co N2 88.65(6) . 5 ? N3 Co N2 91.35(6) 5 5 ? N1 Co N2 77.71(6) . . ? N1 Co N2 102.29(6) 5 . ? N3 Co N2 91.35(6) . . ? N3 Co N2 88.65(6) 5 . ? N2 Co N2 180.00(2) 5 . ? N5 N1 C5 106.25(14) . . ? N5 N1 Co 139.39(12) . . ? C5 N1 Co 114.36(11) . . ? C4 N2 C1 116.67(16) . . ? C4 N2 Co 128.22(13) . . ? C1 N2 Co 115.04(12) . . ? N4 C1 N2 126.44(17) . . ? N4 C1 C5 119.91(16) . . ? N2 C1 C5 113.65(15) . . ? N5 N3 N7 111.34(14) 7_655 . ? N5 N3 Co 121.98(11) 7_655 . ? N7 N3 Co 126.34(11) . . ? N7 C5 N1 111.82(15) 7_665 . ? N7 C5 C1 129.15(16) 7_665 . ? N1 C5 C1 119.00(15) . . ? N2 C4 C3 121.61(17) . . ? C1 N4 C2 115.51(16) . . ? C4 C3 C2 116.96(18) . . ? N4 C2 C3 122.79(18) . . ? N3 N5 N1 107.41(14) 7_665 . ? C5 N7 N3 103.18(14) 7_655 . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.397 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.070 data_Compound_2 _database_code_depnum_ccdc_archive 'CCDC 277211' _audit_creation_method SHELXL-97 _chemical_name_common '[Fe(C5N6H3)2]' _chemical_formula_sum 'C10 H6 Fe N12' _chemical_formula_weight 350.12 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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 8.0193(5) _cell_length_b 8.7837(5) _cell_length_c 18.0385(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1270.62(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.1 _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.830 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 1.210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6769 _exptl_absorpt_correction_T_max 0.8537 _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 'Bruker SMART APEX CCD system' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.26 _diffrn_reflns_number 7240 _diffrn_reflns_av_R_equivalents 0.0183 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 28.22 _reflns_number_total 1496 _reflns_number_gt 1414 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0499P)^2^+0.5894P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1496 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0296 _refine_ls_R_factor_gt 0.0279 _refine_ls_wR_factor_ref 0.0805 _refine_ls_wR_factor_gt 0.0790 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _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 Fe1 Fe 0.0000 0.0000 0.0000 0.00543(13) Uani 1 2 d S . . N1 N 0.15064(14) 0.17147(13) 0.01795(6) 0.0074(2) Uani 1 1 d . . . N7 N -0.05152(15) 0.03774(13) 0.10661(6) 0.0077(2) Uani 1 1 d . . . C6 C 0.02649(17) 0.15944(15) 0.13746(8) 0.0087(3) Uani 1 1 d . . . N3 N 0.17754(14) -0.14379(12) 0.02785(6) 0.0076(2) Uani 1 1 d . . . C5 C 0.14153(16) 0.23258(15) 0.08598(7) 0.0087(3) Uani 1 1 d . . . C8 C -0.15629(17) -0.03963(16) 0.15090(7) 0.0105(3) Uani 1 1 d . . . H8 H -0.2139 -0.1256 0.1318 0.020(5) Uiso 1 1 calc R . . N11 N 0.00776(14) 0.21024(14) 0.20612(7) 0.0116(3) Uani 1 1 d . . . C9 C -0.1818(2) 0.00383(14) 0.22402(8) 0.0117(3) Uani 1 1 d . . . H9 H -0.2547 -0.0516 0.2555 0.016(4) Uiso 1 1 calc R . . C10 C -0.09715(18) 0.13067(15) 0.24926(7) 0.0125(3) Uani 1 1 d . . . H10 H -0.1138 0.1628 0.2990 0.015(4) Uiso 1 1 calc R . . N2 N 0.26556(14) 0.25108(12) -0.01837(7) 0.0083(2) Uani 1 1 d . . . N4 N 0.24685(14) 0.34799(13) 0.09453(6) 0.0096(2) Uani 1 1 d . . . 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 Fe1 0.0049(2) 0.00487(19) 0.0066(2) -0.00021(8) 0.00018(8) 0.00001(8) N1 0.0060(5) 0.0075(5) 0.0085(5) 0.0017(4) 0.0006(4) -0.0001(4) N7 0.0069(5) 0.0075(5) 0.0085(5) 0.0005(4) -0.0002(4) 0.0017(5) C6 0.0073(6) 0.0088(6) 0.0100(6) 0.0004(5) 0.0000(5) 0.0009(5) N3 0.0074(5) 0.0072(5) 0.0082(5) -0.0001(4) 0.0006(4) -0.0002(4) C5 0.0081(6) 0.0093(6) 0.0086(6) -0.0004(5) -0.0005(5) 0.0009(5) C8 0.0096(6) 0.0092(6) 0.0128(6) 0.0006(5) 0.0011(5) -0.0007(5) N11 0.0118(6) 0.0127(6) 0.0104(6) -0.0024(5) 0.0008(4) -0.0009(4) C9 0.0111(7) 0.0127(7) 0.0112(7) 0.0025(5) 0.0030(5) 0.0005(5) C10 0.0124(6) 0.0155(6) 0.0095(6) -0.0010(5) 0.0019(5) 0.0004(5) N2 0.0071(5) 0.0073(6) 0.0105(5) -0.0002(4) -0.0003(4) -0.0022(5) N4 0.0088(5) 0.0107(5) 0.0093(5) 0.0003(4) 0.0016(4) -0.0008(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 Fe1 N1 1.9577(11) 5 ? Fe1 N1 1.9577(11) . ? Fe1 N3 1.9684(11) . ? Fe1 N3 1.9684(11) 5 ? Fe1 N7 1.9947(11) 5 ? Fe1 N7 1.9947(11) . ? N1 N2 1.3296(16) . ? N1 C5 1.3414(17) . ? N7 C8 1.3439(18) . ? N7 C6 1.3579(18) . ? C6 N11 1.3250(18) . ? C6 C5 1.4581(18) . ? N3 N2 1.3252(16) 8_655 ? N3 N4 1.3489(15) 8_655 ? C5 N4 1.3284(17) . ? C8 C9 1.388(2) . ? N11 C10 1.3423(18) . ? C9 C10 1.3817(19) . ? N2 N3 1.3252(16) 8_665 ? N4 N3 1.3489(15) 8_665 ? 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 Fe1 N1 180.00(8) 5 . ? N1 Fe1 N3 89.71(4) 5 . ? N1 Fe1 N3 90.29(4) . . ? N1 Fe1 N3 90.29(4) 5 5 ? N1 Fe1 N3 89.71(4) . 5 ? N3 Fe1 N3 180.00(9) . 5 ? N1 Fe1 N7 80.82(5) 5 5 ? N1 Fe1 N7 99.18(5) . 5 ? N3 Fe1 N7 89.41(5) . 5 ? N3 Fe1 N7 90.59(5) 5 5 ? N1 Fe1 N7 99.18(5) 5 . ? N1 Fe1 N7 80.82(5) . . ? N3 Fe1 N7 90.59(5) . . ? N3 Fe1 N7 89.41(5) 5 . ? N7 Fe1 N7 180.00(7) 5 . ? N2 N1 C5 106.15(11) . . ? N2 N1 Fe1 138.66(9) . . ? C5 N1 Fe1 115.19(9) . . ? C8 N7 C6 116.26(12) . . ? C8 N7 Fe1 128.22(10) . . ? C6 N7 Fe1 115.50(9) . . ? N11 C6 N7 126.58(13) . . ? N11 C6 C5 121.24(12) . . ? N7 C6 C5 112.17(12) . . ? N2 N3 N4 111.66(11) 8_655 8_655 ? N2 N3 Fe1 122.38(9) 8_655 . ? N4 N3 Fe1 125.95(9) 8_655 . ? N4 C5 N1 112.14(12) . . ? N4 C5 C6 131.65(12) . . ? N1 C5 C6 116.15(12) . . ? N7 C8 C9 121.19(13) . . ? C6 N11 C10 115.95(12) . . ? C10 C9 C8 117.55(13) . . ? N11 C10 C9 122.46(13) . . ? N3 N2 N1 107.16(12) 8_665 . ? C5 N4 N3 102.89(10) . 8_665 ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 28.22 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 0.415 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.097