data_luc06_7_233k _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H3 F2 I, C6 H12 N2' _chemical_formula_sum 'C12 H15 F2 I N2' _chemical_formula_weight 352.16 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.7352(9) _cell_length_b 9.6627(6) _cell_length_c 13.3970(12) _cell_angle_alpha 90.00 _cell_angle_beta 99.145(10) _cell_angle_gamma 90.00 _cell_volume 1372.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 9895 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 30.75 _exptl_crystal_description 'block' _exptl_crystal_colour 'colourless' _exptl_crystal_size_min 0.24 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_max 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 2.338 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.' _exptl_absorpt_correction_T_min 0.2843 _exptl_absorpt_correction_T_max 0.3777 _exptl_special_details ; Bruker KRYOFLEX low temperature device. The crystal was immersed in a drop of FOMBLIN and sealed in a Lindemann glass capillary. ; _diffrn_ambient_temperature 233(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 48399 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 33.16 _reflns_number_total 5229 _reflns_number_gt 3191 _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution ; SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122) ; _computing_structure_refinement ; SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122) ; _computing_molecular_graphics ; ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565) Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457 ; _computing_publication_material 'SHELXL' _iucr_refine_instructions_details ; TITL luc00_7_233k in P2(1)/c CELL 0.71073 10.7352 9.6627 13.3970 90.000 99.145 90.000 ZERR 4.00 0.0009 0.0006 0.0012 0.000 0.010 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N F I UNIT 48 60 8 8 4 L.S. 6 EQIV $1 1+x, 1/2-y, -1/2+z ACTA BOND $H CONF RTAB DIST N1 I1 RTAB DIST H4 N2_$1 RTAB ANGL N1 I1 C1 RTAB ANGL C4 H4 N2_$1 HTAB BOND $H FMAP 2 PLAN 20 SIZE 0.240 0.340 0.360 TEMP -40.000 SADI 0.01 C2 H2 C4 H4 C6 H6 WGHT 0.029300 1.329200 FVAR 0.15235 MOLE 1 I1 5 0.521565 0.243254 0.339453 11.00000 0.04066 0.06897 = 0.05804 0.00578 0.02575 -0.00089 F1 4 0.818330 0.123423 0.060977 11.00000 0.08203 0.11095 = 0.06694 -0.02770 0.03730 -0.00079 F2 4 0.967888 0.464011 0.296337 11.00000 0.05498 0.08194 = 0.09135 -0.00868 0.02323 -0.02224 C1 1 0.682053 0.265095 0.267636 11.00000 0.03647 0.05673 = 0.04578 0.00684 0.01919 0.00213 C2 1 0.695709 0.184444 0.184702 11.00000 0.04713 0.06632 = 0.05193 -0.00477 0.01707 -0.00557 H2 2 0.637550 0.117100 0.160844 11.00000 -1.20000 C3 1 0.803368 0.201736 0.142229 11.00000 0.05100 0.07023 = 0.04450 -0.00008 0.02007 0.00640 C4 1 0.897593 0.293716 0.176738 11.00000 0.03733 0.06302 = 0.05452 0.01253 0.02268 0.00576 H4 2 0.968313 0.304777 0.146486 11.00000 -1.20000 C5 1 0.878811 0.370367 0.259415 11.00000 0.04001 0.05740 = 0.05623 0.00812 0.01623 -0.00345 C6 1 0.773182 0.359069 0.306043 11.00000 0.04625 0.05507 = 0.04571 -0.00072 0.01855 -0.00234 H6 2 0.763429 0.417543 0.358592 11.00000 -1.20000 MOLE 2 N1 3 0.316331 0.204063 0.448862 11.00000 0.04015 0.05621 = 0.05360 -0.00060 0.02507 -0.00508 N2 3 0.138370 0.158841 0.550861 11.00000 0.04022 0.05902 = 0.04777 0.00190 0.02278 0.00144 C7 1 0.194437 0.221849 0.385434 11.00000 0.05477 0.16224 = 0.05976 0.02476 0.02689 -0.00558 AFIX 23 H7A 2 0.188032 0.159916 0.326912 11.00000 -1.20000 H7B 2 0.185777 0.317321 0.360617 11.00000 -1.20000 AFIX 0 C8 1 0.087658 0.188631 0.447421 11.00000 0.04727 0.24115 = 0.06834 0.04464 0.02384 -0.00203 AFIX 23 H8A 2 0.030185 0.267824 0.444688 11.00000 -1.20000 H8B 2 0.039220 0.108782 0.417467 11.00000 -1.20000 AFIX 0 C9 1 0.212603 0.271781 0.590707 11.00000 0.12808 0.15546 = 0.10153 -0.07544 0.08206 -0.07700 AFIX 23 H9A 2 0.246726 0.253415 0.661737 11.00000 -1.20000 H9B 2 0.159587 0.354677 0.588096 11.00000 -1.20000 AFIX 0 C10 1 0.323027 0.298980 0.531389 11.00000 0.09216 0.13315 = 0.09194 -0.04914 0.05528 -0.06313 AFIX 23 H10A 2 0.318255 0.394122 0.505725 11.00000 -1.20000 H10B 2 0.403661 0.287750 0.576529 11.00000 -1.20000 AFIX 0 C11 1 0.322650 0.064385 0.486213 11.00000 0.09702 0.07516 = 0.19609 0.04341 0.11076 0.02925 AFIX 23 H11A 2 0.405059 0.048117 0.527739 11.00000 -1.20000 H11B 2 0.313162 -0.000512 0.429294 11.00000 -1.20000 AFIX 0 C12 1 0.216055 0.039234 0.550655 11.00000 0.11842 0.08630 = 0.21631 0.06276 0.13105 0.03865 AFIX 23 H12A 2 0.164262 -0.039501 0.522913 11.00000 -1.20000 H12B 2 0.253734 0.016472 0.620207 11.00000 -1.20000 hklf 4 REM luc00_7_233k in P2(1)/c REM R1 = 0.0340 for 3191 Fo > 4sig(Fo) and 0.0689 for all 5229 data REM 163 parameters refined using 3 restraints END WGHT 0.0293 1.3292 REM Highest difference peak 0.675, deepest hole -0.452, 1-sigma level 0.070 Q1 1 0.1164 0.2785 0.4898 11.00000 0.05 0.68 Q2 1 0.5382 0.1615 0.3469 11.00000 0.05 0.61 Q3 1 0.5352 0.1748 0.3242 11.00000 0.05 0.61 Q4 1 0.5829 0.2500 0.3783 11.00000 0.05 0.58 Q5 1 0.2673 0.1689 0.6222 11.00000 0.05 0.52 Q6 1 0.2304 0.3240 0.4349 11.00000 0.05 0.49 Q7 1 0.1569 0.0539 0.4867 11.00000 0.05 0.48 Q8 1 0.3925 0.1940 0.5672 11.00000 0.05 0.45 Q9 1 0.2648 0.1033 0.4184 11.00000 0.05 0.39 Q10 1 0.5133 0.3323 0.3114 11.00000 0.05 0.27 Q11 1 0.7397 0.2088 0.1578 11.00000 0.05 0.26 Q12 1 0.3677 0.0008 0.4801 11.00000 0.05 0.26 Q13 1 0.8606 0.2456 0.1651 11.00000 0.05 0.26 Q14 1 0.2401 0.0914 0.3768 11.00000 0.05 0.25 Q15 1 0.0990 0.0139 0.4587 11.00000 0.05 0.25 Q16 1 0.2004 -0.0442 0.5752 11.00000 0.05 0.23 Q17 1 0.2657 0.0436 0.6649 11.00000 0.05 0.23 Q18 1 0.4373 0.2505 0.2591 11.00000 0.05 0.23 Q19 1 0.7872 0.1944 0.0293 11.00000 0.05 0.23 Q20 1 0.4414 0.3245 0.3100 11.00000 0.05 0.23 ; _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 'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+1.3292P] 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 noref _refine_ls_extinction_coef ? _refine_ls_number_reflns 5229 _refine_ls_number_parameters 163 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0870 _refine_ls_wR_factor_gt 0.0728 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.992 _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 I1 I 0.521565(16) 0.24325(2) 0.339453(14) 0.05394(7) Uani 1 1 d . . . F1 F 0.8183(2) 0.1234(2) 0.06098(15) 0.0839(6) Uani 1 1 d . . . F2 F 0.96789(18) 0.4640(2) 0.29634(16) 0.0748(5) Uani 1 1 d . . . C1 C 0.6821(2) 0.2651(3) 0.2676(2) 0.0449(6) Uani 1 1 d . . . C2 C 0.6957(3) 0.1844(4) 0.1847(2) 0.0541(7) Uani 1 1 d D . . H2 H 0.638(3) 0.117(3) 0.161(2) 0.065 Uiso 1 1 d D . . C3 C 0.8034(3) 0.2017(3) 0.1422(2) 0.0539(7) Uani 1 1 d . . . C4 C 0.8976(3) 0.2937(3) 0.1767(2) 0.0500(6) Uani 1 1 d D . . H4 H 0.968(2) 0.305(4) 0.146(2) 0.060 Uiso 1 1 d D . . C5 C 0.8788(3) 0.3704(3) 0.2594(2) 0.0503(6) Uani 1 1 d . . . C6 C 0.7732(3) 0.3591(3) 0.3060(2) 0.0478(6) Uani 1 1 d D . . H6 H 0.763(3) 0.418(3) 0.3586(19) 0.057 Uiso 1 1 d D . . N1 N 0.3163(2) 0.2041(3) 0.44886(18) 0.0481(5) Uani 1 1 d . . . N2 N 0.1384(2) 0.1588(2) 0.55086(17) 0.0473(5) Uani 1 1 d . . . C7 C 0.1944(4) 0.2218(5) 0.3854(3) 0.0903(14) Uani 1 1 d . . . H7A H 0.1880 0.1599 0.3269 0.108 Uiso 1 1 calc R . . H7B H 0.1858 0.3173 0.3606 0.108 Uiso 1 1 calc R . . C8 C 0.0877(4) 0.1886(7) 0.4474(3) 0.1173(19) Uani 1 1 d . . . H8A H 0.0302 0.2678 0.4447 0.141 Uiso 1 1 calc R . . H8B H 0.0392 0.1088 0.4175 0.141 Uiso 1 1 calc R . . C9 C 0.2126(5) 0.2718(6) 0.5907(4) 0.121(2) Uani 1 1 d . . . H9A H 0.2467 0.2534 0.6617 0.146 Uiso 1 1 calc R . . H9B H 0.1596 0.3547 0.5881 0.146 Uiso 1 1 calc R . . C10 C 0.3230(4) 0.2990(6) 0.5314(4) 0.1013(16) Uani 1 1 d . . . H10A H 0.3183 0.3941 0.5057 0.122 Uiso 1 1 calc R . . H10B H 0.4037 0.2877 0.5765 0.122 Uiso 1 1 calc R . . C11 C 0.3227(4) 0.0644(4) 0.4862(4) 0.113(2) Uani 1 1 d . . . H11A H 0.4051 0.0481 0.5277 0.136 Uiso 1 1 calc R . . H11B H 0.3132 -0.0005 0.4293 0.136 Uiso 1 1 calc R . . C12 C 0.2161(5) 0.0392(5) 0.5507(5) 0.129(2) Uani 1 1 d . . . H12A H 0.1643 -0.0395 0.5229 0.155 Uiso 1 1 calc R . . H12B H 0.2537 0.0165 0.6202 0.155 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 I1 0.04066(10) 0.06897(13) 0.05804(12) 0.00578(9) 0.02575(8) -0.00089(8) F1 0.0820(14) 0.1109(17) 0.0669(12) -0.0277(12) 0.0373(11) -0.0008(12) F2 0.0550(11) 0.0819(13) 0.0913(14) -0.0087(11) 0.0232(10) -0.0222(10) C1 0.0365(11) 0.0567(15) 0.0458(13) 0.0068(11) 0.0192(10) 0.0021(11) C2 0.0471(15) 0.0663(18) 0.0519(16) -0.0048(14) 0.0171(13) -0.0056(13) C3 0.0510(16) 0.0702(18) 0.0445(14) -0.0001(13) 0.0201(12) 0.0064(14) C4 0.0373(13) 0.0630(16) 0.0545(16) 0.0125(13) 0.0227(12) 0.0058(11) C5 0.0400(13) 0.0574(16) 0.0562(16) 0.0081(13) 0.0162(12) -0.0035(11) C6 0.0462(14) 0.0551(15) 0.0457(14) -0.0007(12) 0.0185(11) -0.0023(12) N1 0.0402(11) 0.0562(12) 0.0536(13) -0.0006(10) 0.0251(10) -0.0051(10) N2 0.0402(11) 0.0590(13) 0.0478(12) 0.0019(10) 0.0228(10) 0.0014(10) C7 0.0548(19) 0.162(4) 0.060(2) 0.025(2) 0.0269(16) -0.006(2) C8 0.0473(19) 0.241(6) 0.068(2) 0.045(3) 0.0238(18) -0.002(3) C9 0.128(4) 0.155(5) 0.102(3) -0.075(3) 0.082(3) -0.077(3) C10 0.092(3) 0.133(4) 0.092(3) -0.049(3) 0.055(2) -0.063(3) C11 0.097(3) 0.075(2) 0.196(5) 0.043(3) 0.111(3) 0.029(2) C12 0.118(4) 0.086(3) 0.216(6) 0.063(3) 0.131(4) 0.039(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 I1 C1 2.113(2) . ? F1 C3 1.356(3) . ? F2 C5 1.352(3) . ? C1 C6 1.373(4) . ? C1 C2 1.384(4) . ? C2 C3 1.377(4) . ? C2 H2 0.923(19) . ? C3 C4 1.370(5) . ? C4 C5 1.374(4) . ? C4 H4 0.922(19) . ? C5 C6 1.383(4) . ? C6 H6 0.922(19) . ? N1 C10 1.429(5) . ? N1 C11 1.437(4) . ? N1 C7 1.453(5) . ? N2 C9 1.406(5) . ? N2 C12 1.425(4) . ? N2 C8 1.435(4) . ? C7 C8 1.552(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C9 C10 1.551(5) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C11 C12 1.558(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 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 C6 C1 C2 120.9(2) . . ? C6 C1 I1 118.63(19) . . ? C2 C1 I1 120.5(2) . . ? C3 C2 C1 117.8(3) . . ? C3 C2 H2 121(2) . . ? C1 C2 H2 122(2) . . ? F1 C3 C4 117.2(2) . . ? F1 C3 C2 118.6(3) . . ? C4 C3 C2 124.2(3) . . ? C3 C4 C5 115.3(2) . . ? C3 C4 H4 123(2) . . ? C5 C4 H4 122(2) . . ? F2 C5 C4 118.0(2) . . ? F2 C5 C6 118.1(3) . . ? C4 C5 C6 123.9(3) . . ? C1 C6 C5 118.0(3) . . ? C1 C6 H6 122.1(19) . . ? C5 C6 H6 120(2) . . ? C10 N1 C11 109.8(4) . . ? C10 N1 C7 107.8(3) . . ? C11 N1 C7 107.6(3) . . ? C9 N2 C12 109.5(4) . . ? C9 N2 C8 108.4(4) . . ? C12 N2 C8 107.0(4) . . ? N1 C7 C8 109.6(3) . . ? N1 C7 H7A 109.7 . . ? C8 C7 H7A 109.7 . . ? N1 C7 H7B 109.7 . . ? C8 C7 H7B 109.7 . . ? H7A C7 H7B 108.2 . . ? N2 C8 C7 111.0(3) . . ? N2 C8 H8A 109.4 . . ? C7 C8 H8A 109.4 . . ? N2 C8 H8B 109.4 . . ? C7 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? N2 C9 C10 111.7(3) . . ? N2 C9 H9A 109.3 . . ? C10 C9 H9A 109.3 . . ? N2 C9 H9B 109.3 . . ? C10 C9 H9B 109.3 . . ? H9A C9 H9B 107.9 . . ? N1 C10 C9 109.8(3) . . ? N1 C10 H10A 109.7 . . ? C9 C10 H10A 109.7 . . ? N1 C10 H10B 109.7 . . ? C9 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? N1 C11 C12 109.9(3) . . ? N1 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? N1 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? N2 C12 C11 110.9(3) . . ? N2 C12 H12A 109.5 . . ? C11 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? 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 C6 C1 C2 C3 0.0(5) . . . . ? I1 C1 C2 C3 -178.9(2) . . . . ? C1 C2 C3 F1 179.9(3) . . . . ? C1 C2 C3 C4 -0.1(5) . . . . ? F1 C3 C4 C5 -179.7(3) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C3 C4 C5 F2 -179.3(3) . . . . ? C3 C4 C5 C6 -0.5(4) . . . . ? C2 C1 C6 C5 -0.1(4) . . . . ? I1 C1 C6 C5 178.8(2) . . . . ? F2 C5 C6 C1 179.2(3) . . . . ? C4 C5 C6 C1 0.3(4) . . . . ? C10 N1 C7 C8 -61.1(5) . . . . ? C11 N1 C7 C8 57.4(5) . . . . ? C9 N2 C8 C7 56.2(6) . . . . ? C12 N2 C8 C7 -61.9(5) . . . . ? N1 C7 C8 N2 3.8(6) . . . . ? C12 N2 C9 C10 56.6(6) . . . . ? C8 N2 C9 C10 -59.9(6) . . . . ? C11 N1 C10 C9 -59.1(5) . . . . ? C7 N1 C10 C9 58.0(5) . . . . ? N2 C9 C10 N1 2.3(7) . . . . ? C10 N1 C11 C12 56.1(5) . . . . ? C7 N1 C11 C12 -61.1(5) . . . . ? C9 N2 C12 C11 -59.2(6) . . . . ? C8 N2 C12 C11 58.2(6) . . . . ? N1 C11 C12 N2 2.8(7) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 33.16 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.675 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.070