# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Philip Lightfoot' A.Z.Slawin 'Nicholas F. Stephens' _publ_contact_author_name 'Dr Philip Lightfoot' _publ_contact_author_address ; School of Chemistry Universityi of St. Andrews St Andrews Fife KY16 9ST UNITED KINGDOM ; _publ_contact_author_email PL@ST-AND.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; A novel scandium fluoride, [C2N2H10]0.5[ScF4], with an unprecedented tungsten bronze-related layer structure ; data_(enH2)5Sc10F40 _database_code_depnum_ccdc_archive 'CCDC 227104' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[C2N2H10]5[ScF4]10 ' _chemical_formula_sum 'C10 H50 F40 N10 Sc10' _chemical_formula_weight 1520.2 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' Sc Sc 0.2519 0.3716 '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 8.8891(14) _cell_length_b 10.3238(17) _cell_length_c 14.178(2) _cell_angle_alpha 83.299(3) _cell_angle_beta 88.383(3) _cell_angle_gamma 67.516(2) _cell_volume 1193.8(3) _cell_formula_units_Z 1 _cell_measurement_temperature 125(2) _cell_measurement_reflns_used 89 _cell_measurement_theta_min 12 _cell_measurement_theta_max 28 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max .1 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.115 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 750 _exptl_absorpt_correction_type MULTISCAN _exptl_absorpt_correction_T_min 0.849688 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_coefficient_mu 1.508 _exptl_special_details ; ? ; _diffrn_ambient_temperature 125(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 0.83 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7112 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0219 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 25.39 _reflns_number_total 4301 _reflns_number_gt 3836 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond _computing_publication_material WinGX _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^)+(0.0775P)^2^+1.4937P] 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 SHELXL _refine_ls_extinction_coef 0.0119(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4301 _refine_ls_number_parameters 420 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.1218 _refine_ls_wR_factor_gt 0.1048 _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_restrained_S_all 1.117 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.002 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 Sc1 Sc 0.38065(7) 0.01853(6) 0.12500(4) 0.00983(17) Uani 1 1 d . . . Sc2 Sc 0.00784(7) 0.38450(6) 0.12720(4) 0.01002(17) Uani 1 1 d . . . Sc3 Sc -0.36482(6) 0.64587(5) 0.26062(4) 0.01009(18) Uani 1 1 d . . . Sc4 Sc -0.12581(7) 0.26482(6) 0.37678(4) 0.01001(18) Uani 1 1 d . . . Sc5 Sc 0.25169(7) -0.10433(6) 0.38161(4) 0.00956(17) Uani 1 1 d . . . F1 F 0.2738(2) -0.0087(2) 0.25169(13) 0.0187(4) Uani 1 1 d . . . F2 F 0.1993(2) 0.21331(18) 0.09259(12) 0.0149(4) Uani 1 1 d . . . F3 F -0.1978(2) 0.54631(18) 0.16532(13) 0.0163(4) Uani 1 1 d . . . F4 F -0.2921(2) 0.46594(17) 0.35298(13) 0.0158(4) Uani 1 1 d . . . F5 F 0.0419(2) 0.06266(18) 0.39831(13) 0.0179(4) Uani 1 1 d . . . F6 F 0.5663(2) -0.16649(18) 0.17620(12) 0.0155(4) Uani 1 1 d . . . F7 F 0.5000 0.0000 0.0000 0.0172(5) Uani 1 2 d S . . F8 F 0.2549(2) -0.0746(2) 0.06781(13) 0.0196(4) Uani 1 1 d . . . F9 F 0.5010(2) 0.12402(19) 0.17224(13) 0.0172(4) Uani 1 1 d . . . F10 F 0.0080(2) 0.29845(19) 0.26434(12) 0.0165(4) Uani 1 1 d . . . F11 F 0.1515(2) 0.47356(19) 0.17483(13) 0.0167(4) Uani 1 1 d . . . F12 F -0.1363(2) 0.30323(19) 0.07713(13) 0.0177(4) Uani 1 1 d . . . F13 F 0.0000 0.5000 0.0000 0.0183(6) Uani 1 2 d S . . F14 F -0.2073(2) 0.70365(19) 0.32189(13) 0.0178(4) Uani 1 1 d . . . F15 F -0.5369(2) 0.59766(19) 0.20619(13) 0.0164(4) Uani 1 1 d . . . F16 F -0.5299(2) 0.73709(17) 0.36089(12) 0.0137(4) Uani 1 1 d . . . F17 F -0.0062(2) 0.34360(19) 0.45828(13) 0.0168(4) Uani 1 1 d . . . F18 F -0.2634(2) 0.21449(19) 0.29507(13) 0.0183(4) Uani 1 1 d . . . F19 F -0.2391(2) 0.22137(18) 0.49474(12) 0.0148(4) Uani 1 1 d . . . F20 F 0.3764(2) -0.0231(2) 0.44795(15) 0.0222(4) Uani 1 1 d . . . F21 F 0.1228(2) -0.20021(19) 0.32426(13) 0.0153(4) Uani 1 1 d . . . N1 N 1.1197(3) 0.7515(3) 0.1372(2) 0.0149(6) Uani 1 1 d . . . N2 N 0.8193(3) 0.9596(3) 0.24202(19) 0.0147(6) Uani 1 1 d . . . C1 C 0.9468(4) 0.8295(4) 0.1038(2) 0.0170(7) Uani 1 1 d . . . H1A H 0.887(5) 0.772(4) 0.122(3) 0.020(9) Uiso 1 1 d . . . H1B H 0.954(4) 0.845(4) 0.037(3) 0.017(9) Uiso 1 1 d . . . C2 C 0.8710(4) 0.9705(3) 0.1413(2) 0.0177(7) Uani 1 1 d . . . H2A H 0.776(5) 1.032(4) 0.104(3) 0.018(9) Uiso 1 1 d . . . H2B H 0.938(5) 1.015(4) 0.142(3) 0.014(9) Uiso 1 1 d . . . N3 N -0.8659(4) 0.5220(3) 0.3638(2) 0.0162(6) Uani 1 1 d . . . C3 C -0.6924(4) 0.4597(4) 0.3979(3) 0.0192(7) Uani 1 1 d . . . H3A H -0.637(5) 0.497(4) 0.352(3) 0.032(11) Uiso 1 1 d . . . H3B H -0.688(5) 0.490(4) 0.459(3) 0.023(10) Uiso 1 1 d . . . N4 N 0.3205(4) 0.2324(3) 0.4856(2) 0.0169(6) Uani 1 1 d . . . C4 C -0.6236(4) 0.3010(4) 0.4019(2) 0.0183(7) Uani 1 1 d . . . H4A H -0.650(5) 0.277(4) 0.344(3) 0.024(10) Uiso 1 1 d . . . H4B H -0.521(5) 0.265(4) 0.401(3) 0.016(9) Uiso 1 1 d . . . N5 N -0.4542(4) 0.3690(3) 0.11064(19) 0.0142(5) Uani 1 1 d . . . C5 C -0.4754(4) 0.5623(3) -0.0149(2) 0.0160(7) Uani 1 1 d . . . H5A H -0.517(5) 0.630(4) 0.024(3) 0.017(9) Uiso 1 1 d . . . H5B H -0.364(4) 0.533(3) -0.018(2) 0.006(8) Uiso 1 1 d . . . H4 H -0.483(5) 0.424(5) 0.149(3) 0.025(11) Uiso 1 1 d . . . H6 H -0.923(5) 0.491(4) 0.395(3) 0.024(11) Uiso 1 1 d . . . H7 H 0.752(6) 0.916(5) 0.249(3) 0.036(12) Uiso 1 1 d . . . H8 H 0.352(4) 0.238(4) 0.532(3) 0.007(9) Uiso 1 1 d . . . H9 H 1.184(5) 0.786(4) 0.116(3) 0.017(10) Uiso 1 1 d . . . H10 H -0.876(5) 0.509(4) 0.307(3) 0.022(10) Uiso 1 1 d . . . H11 H -0.902(4) 0.612(4) 0.372(2) 0.011(8) Uiso 1 1 d . . . H12 H -0.476(6) 0.292(5) 0.137(3) 0.042(13) Uiso 1 1 d . . . H13 H 0.776(4) 1.044(4) 0.259(3) 0.013(9) Uiso 1 1 d . . . H14 H 1.156(5) 0.661(5) 0.126(3) 0.021(10) Uiso 1 1 d . . . H15 H 0.355(5) 0.137(5) 0.483(3) 0.027(10) Uiso 1 1 d . . . H16 H 0.898(5) 0.912(4) 0.278(3) 0.016(9) Uiso 1 1 d . . . H17 H 1.135(4) 0.753(4) 0.197(3) 0.014(9) Uiso 1 1 d . . . H18 H -0.347(6) 0.338(5) 0.110(3) 0.040(13) Uiso 1 1 d . . . H19 H 0.204(6) 0.269(5) 0.486(3) 0.038(12) Uiso 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 Sc1 0.0084(3) 0.0089(3) 0.0116(3) 0.0011(2) -0.0005(2) -0.0033(2) Sc2 0.0091(3) 0.0085(3) 0.0120(3) 0.0005(2) 0.0001(2) -0.0034(2) Sc3 0.0089(3) 0.0085(3) 0.0122(3) -0.0005(2) -0.0001(2) -0.0027(2) Sc4 0.0088(3) 0.0089(3) 0.0114(3) 0.0009(2) -0.0002(2) -0.0028(2) Sc5 0.0078(3) 0.0084(3) 0.0120(3) -0.0002(2) 0.0000(2) -0.0028(2) F1 0.0185(9) 0.0186(9) 0.0161(9) 0.0021(7) 0.0049(7) -0.0053(8) F2 0.0112(8) 0.0122(8) 0.0175(9) -0.0010(7) -0.0008(7) -0.0004(7) F3 0.0140(9) 0.0130(8) 0.0176(9) -0.0015(7) 0.0031(7) -0.0007(7) F4 0.0157(9) 0.0105(8) 0.0187(9) 0.0025(7) 0.0004(7) -0.0036(7) F5 0.0148(9) 0.0129(9) 0.0218(10) 0.0012(7) 0.0028(7) -0.0017(7) F6 0.0130(9) 0.0120(8) 0.0177(9) 0.0036(7) -0.0008(7) -0.0019(7) F7 0.0171(13) 0.0198(13) 0.0130(12) 0.0020(10) 0.0022(10) -0.0065(11) F8 0.0224(10) 0.0220(10) 0.0195(10) -0.0002(8) -0.0019(8) -0.0147(8) F9 0.0135(9) 0.0153(9) 0.0242(10) -0.0009(7) -0.0047(7) -0.0072(7) F10 0.0152(9) 0.0172(9) 0.0139(9) 0.0020(7) 0.0028(7) -0.0041(8) F11 0.0184(9) 0.0162(9) 0.0186(9) -0.0016(7) -0.0012(7) -0.0101(8) F12 0.0153(9) 0.0195(9) 0.0208(10) -0.0058(7) -0.0007(7) -0.0084(8) F13 0.0211(14) 0.0162(13) 0.0142(13) 0.0039(10) 0.0010(11) -0.0051(11) F14 0.0164(9) 0.0184(9) 0.0214(10) 0.0000(7) -0.0032(8) -0.0101(8) F15 0.0157(9) 0.0176(9) 0.0187(9) -0.0035(7) -0.0021(7) -0.0090(8) F16 0.0121(9) 0.0132(8) 0.0130(9) -0.0021(7) 0.0019(7) -0.0015(7) F17 0.0135(9) 0.0172(9) 0.0212(10) -0.0024(7) 0.0000(7) -0.0073(8) F18 0.0157(9) 0.0168(9) 0.0242(10) -0.0041(8) -0.0030(8) -0.0072(8) F19 0.0132(9) 0.0165(9) 0.0127(9) 0.0027(7) 0.0015(7) -0.0046(8) F20 0.0187(10) 0.0153(9) 0.0342(11) -0.0060(8) -0.0082(8) -0.0066(8) F21 0.0159(9) 0.0162(9) 0.0156(9) -0.0017(7) -0.0037(7) -0.0079(8) N1 0.0130(14) 0.0147(14) 0.0175(15) -0.0021(11) -0.0009(11) -0.0055(12) N2 0.0121(14) 0.0121(14) 0.0174(14) 0.0001(11) -0.0034(11) -0.0022(12) C1 0.0151(16) 0.0211(16) 0.0160(16) -0.0025(13) -0.0015(12) -0.0081(14) C2 0.0148(16) 0.0154(16) 0.0205(17) -0.0006(13) 0.0004(13) -0.0034(14) N3 0.0193(15) 0.0143(15) 0.0159(15) -0.0001(11) 0.0004(12) -0.0079(12) C3 0.0182(17) 0.0200(17) 0.0219(18) 0.0010(13) -0.0030(14) -0.0109(14) N4 0.0195(16) 0.0144(15) 0.0151(15) 0.0006(11) -0.0068(12) -0.0046(12) C4 0.0102(16) 0.0186(16) 0.0225(18) -0.0001(13) 0.0002(13) -0.0022(13) N5 0.0163(15) 0.0135(13) 0.0130(13) -0.0004(11) -0.0005(11) -0.0061(12) C5 0.0138(17) 0.0174(16) 0.0188(16) -0.0024(13) -0.0013(13) -0.0079(14) _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 Sc1 F9 1.9700(18) . ? Sc1 F8 1.9714(19) . ? Sc1 F7 2.0299(6) . ? Sc1 F1 2.0489(19) . ? Sc1 F2 2.0496(18) . ? Sc1 F6 2.0570(18) . ? Sc2 F12 1.9650(18) . ? Sc2 F11 2.0059(18) . ? Sc2 F2 2.0285(18) . ? Sc2 F13 2.0299(6) . ? Sc2 F10 2.0410(19) . ? Sc2 F3 2.0598(18) . ? Sc3 F14 1.9747(18) . ? Sc3 F15 1.9804(18) . ? Sc3 F3 2.0323(18) . ? Sc3 F4 2.0359(18) . ? Sc3 F6 2.0379(18) 1_465 ? Sc3 F16 2.0490(17) . ? Sc4 F18 1.9532(18) . ? Sc4 F17 2.0192(18) . ? Sc4 F19 2.0217(18) . ? Sc4 F4 2.0315(18) . ? Sc4 F10 2.0387(19) . ? Sc4 F5 2.0417(18) . ? Sc5 F20 1.9420(19) . ? Sc5 F21 2.0154(18) . ? Sc5 F1 2.0275(19) . ? Sc5 F5 2.0291(18) . ? Sc5 F19 2.0357(18) 2_556 ? Sc5 F16 2.0459(17) 1_645 ? F6 Sc3 2.0379(18) 1_645 ? F7 Sc1 2.0299(6) 2_655 ? F13 Sc2 2.0299(6) 2_565 ? F16 Sc5 2.0459(17) 1_465 ? F19 Sc5 2.0357(18) 2_556 ? N1 C1 1.497(4) . ? N2 C2 1.493(4) . ? C1 C2 1.506(4) . ? N3 C3 1.495(4) . ? C3 C4 1.509(5) . ? N4 C4 1.482(4) 1_655 ? C4 N4 1.482(4) 1_455 ? N5 C5 1.491(4) 2_465 ? C5 N5 1.491(4) 2_465 ? C5 C5 1.522(6) 2_465 ? 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 F9 Sc1 F8 174.96(8) . . ? F9 Sc1 F7 92.44(6) . . ? F8 Sc1 F7 84.63(6) . . ? F9 Sc1 F1 95.50(8) . . ? F8 Sc1 F1 88.08(8) . . ? F7 Sc1 F1 167.64(6) . . ? F9 Sc1 F2 84.84(7) . . ? F8 Sc1 F2 91.59(8) . . ? F7 Sc1 F2 99.49(5) . . ? F1 Sc1 F2 90.66(8) . . ? F9 Sc1 F6 88.97(8) . . ? F8 Sc1 F6 94.93(8) . . ? F7 Sc1 F6 86.55(5) . . ? F1 Sc1 F6 84.15(7) . . ? F2 Sc1 F6 171.52(8) . . ? F12 Sc2 F11 177.94(8) . . ? F12 Sc2 F2 87.85(8) . . ? F11 Sc2 F2 93.17(8) . . ? F12 Sc2 F13 90.69(6) . . ? F11 Sc2 F13 87.45(6) . . ? F2 Sc2 F13 94.18(5) . . ? F12 Sc2 F10 95.57(8) . . ? F11 Sc2 F10 86.17(8) . . ? F2 Sc2 F10 93.01(7) . . ? F13 Sc2 F10 170.64(6) . . ? F12 Sc2 F3 87.88(8) . . ? F11 Sc2 F3 91.19(8) . . ? F2 Sc2 F3 174.78(7) . . ? F13 Sc2 F3 88.88(5) . . ? F10 Sc2 F3 84.42(7) . . ? F14 Sc3 F15 175.18(8) . . ? F14 Sc3 F3 91.92(8) . . ? F15 Sc3 F3 92.87(8) . . ? F14 Sc3 F4 89.17(8) . . ? F15 Sc3 F4 91.29(7) . . ? F3 Sc3 F4 90.60(7) . . ? F14 Sc3 F6 87.06(8) . 1_465 ? F15 Sc3 F6 92.27(7) . 1_465 ? F3 Sc3 F6 91.82(7) . 1_465 ? F4 Sc3 F6 175.59(8) . 1_465 ? F14 Sc3 F16 88.20(8) . . ? F15 Sc3 F16 87.04(7) . . ? F3 Sc3 F16 177.20(7) . . ? F4 Sc3 F16 86.61(7) . . ? F6 Sc3 F16 90.97(7) 1_465 . ? F18 Sc4 F17 172.29(8) . . ? F18 Sc4 F19 91.86(8) . . ? F17 Sc4 F19 88.35(8) . . ? F18 Sc4 F4 86.50(8) . . ? F17 Sc4 F4 85.79(8) . . ? F19 Sc4 F4 92.66(7) . . ? F18 Sc4 F10 91.75(8) . . ? F17 Sc4 F10 88.57(8) . . ? F19 Sc4 F10 174.77(8) . . ? F4 Sc4 F10 91.33(7) . . ? F18 Sc4 F5 93.00(8) . . ? F17 Sc4 F5 94.72(8) . . ? F19 Sc4 F5 88.17(8) . . ? F4 Sc4 F5 179.05(8) . . ? F10 Sc4 F5 87.88(7) . . ? F20 Sc5 F21 174.61(8) . . ? F20 Sc5 F1 94.79(9) . . ? F21 Sc5 F1 90.53(8) . . ? F20 Sc5 F5 91.40(8) . . ? F21 Sc5 F5 89.54(8) . . ? F1 Sc5 F5 88.88(8) . . ? F20 Sc5 F19 89.22(8) . 2_556 ? F21 Sc5 F19 85.40(7) . 2_556 ? F1 Sc5 F19 173.47(8) . 2_556 ? F5 Sc5 F19 96.19(8) . 2_556 ? F20 Sc5 F16 86.15(8) . 1_645 ? F21 Sc5 F16 93.19(7) . 1_645 ? F1 Sc5 F16 88.18(7) . 1_645 ? F5 Sc5 F16 176.00(7) . 1_645 ? F19 Sc5 F16 86.95(7) 2_556 1_645 ? Sc5 F1 Sc1 157.07(11) . . ? Sc2 F2 Sc1 152.68(10) . . ? Sc3 F3 Sc2 153.00(10) . . ? Sc4 F4 Sc3 144.36(10) . . ? Sc5 F5 Sc4 157.84(10) . . ? Sc3 F6 Sc1 147.80(9) 1_645 . ? Sc1 F7 Sc1 180.000(15) 2_655 . ? Sc4 F10 Sc2 147.29(10) . . ? Sc2 F13 Sc2 180.00(4) 2_565 . ? Sc5 F16 Sc3 144.30(9) 1_465 . ? Sc4 F19 Sc5 153.67(10) . 2_556 ? N1 C1 C2 112.1(3) . . ? N2 C2 C1 113.0(3) . . ? N3 C3 C4 111.3(3) . . ? N4 C4 C3 112.6(3) 1_455 . ? N5 C5 C5 109.9(3) 2_465 2_465 ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.39 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.681 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.128