# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Hong-Cai Zhou' _publ_contact_author_email ZHOU@MAIL.CHEM.TAMU.EDU _publ_section_title ; After 100 Years, the Isolation of Two Common Radical Anion Reductants as Simple, Stable Solids ; loop_ _publ_author_name 'Hong-Cai Zhou.' 'David J. Collins' 'Kim R. Dunbar' 'Betty A. Ooro' 'Thomas A. Scott' ; M.Shatruk ; # Attachment 'kph2cofin.cif' data_kph2com _database_code_depnum_ccdc_archive 'CCDC 689226' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'potassium benzophenone ketyl' _chemical_melting_point ? _chemical_formula_moiety '(K 1+), (C13 H10 O 1-)' _chemical_formula_sum 'C13 H10 K O' _chemical_formula_weight 221.31 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I-4 _symmetry_space_group_name_Hall I-4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 16.927(4) _cell_length_b 16.927(4) _cell_length_c 7.271(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2083.3(9) _cell_formula_units_Z 8 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 670 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 23.95 _exptl_crystal_description needle _exptl_crystal_colour blue-orange _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.411 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 0.475 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9283 _exptl_absorpt_correction_T_max 0.9822 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998a)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 1000 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 5597 _diffrn_reflns_av_R_equivalents 0.0883 _diffrn_reflns_av_sigmaI/netI 0.1108 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 25.06 _reflns_number_total 1767 _reflns_number_gt 1312 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART (Bruker, 1998b)' _computing_cell_refinement 'SAINTPlus (Bruker, 1998a)' _computing_data_reduction 'SAINTPlus (Bruker, 1998a)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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^)+(0.0300P)^2^+0.5000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(8) _refine_ls_number_reflns 1767 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0986 _refine_ls_R_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.0996 _refine_ls_wR_factor_gt 0.0911 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _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 K1 K 0.44986(7) 0.59675(7) 0.79496(15) 0.0333(3) Uani 1 1 d . . . O1 O 0.3945(2) 0.4506(2) 0.8294(4) 0.0310(8) Uani 1 1 d . . . C1 C 0.3151(3) 0.3909(3) 0.5943(7) 0.0252(13) Uani 1 1 d . . . C2 C 0.2561(3) 0.4037(3) 0.4614(7) 0.0292(13) Uani 1 1 d . . . H2 H 0.2198 0.4450 0.4793 0.035 Uiso 1 1 calc R . . C3 C 0.2498(3) 0.3577(3) 0.3062(8) 0.0327(13) Uani 1 1 d . . . H3 H 0.2101 0.3685 0.2193 0.039 Uiso 1 1 calc R . . C4 C 0.3016(3) 0.2955(4) 0.2773(9) 0.0411(16) Uani 1 1 d . . . H4 H 0.2956 0.2625 0.1743 0.049 Uiso 1 1 calc R . . C5 C 0.3617(3) 0.2827(3) 0.4007(7) 0.0352(15) Uani 1 1 d . . . H5 H 0.3975 0.2411 0.3808 0.042 Uiso 1 1 calc R . . C6 C 0.3700(3) 0.3299(3) 0.5524(7) 0.0298(13) Uani 1 1 d . . . H6 H 0.4133 0.3217 0.6312 0.036 Uiso 1 1 calc R . . C7 C 0.2538(3) 0.4659(3) 0.8588(6) 0.0271(13) Uani 1 1 d . . . C8 C 0.2596(3) 0.5265(3) 0.9915(7) 0.0297(13) Uani 1 1 d . . . H8 H 0.3093 0.5492 1.0155 0.036 Uiso 1 1 calc R . . C9 C 0.1950(4) 0.5531(4) 1.0861(8) 0.0436(16) Uani 1 1 d . . . H9 H 0.2010 0.5939 1.1728 0.052 Uiso 1 1 calc R . . C10 C 0.1211(3) 0.5208(4) 1.0559(8) 0.0427(16) Uani 1 1 d . . . H10 H 0.0767 0.5396 1.1202 0.051 Uiso 1 1 calc R . . C11 C 0.1137(3) 0.4605(4) 0.9298(7) 0.0386(15) Uani 1 1 d . . . H11 H 0.0639 0.4376 0.9094 0.046 Uiso 1 1 calc R . . C12 C 0.1769(3) 0.4337(3) 0.8349(6) 0.0288(13) Uani 1 1 d . . . H12 H 0.1698 0.3924 0.7501 0.035 Uiso 1 1 calc R . . C13 C 0.3238(3) 0.4371(3) 0.7626(6) 0.0216(13) 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 K1 0.0309(8) 0.0307(8) 0.0383(6) 0.0047(6) -0.0042(7) 0.0036(7) O1 0.027(2) 0.028(2) 0.0380(19) -0.0056(19) -0.0047(18) 0.007(2) C1 0.025(3) 0.019(3) 0.032(3) -0.002(2) 0.004(3) -0.004(3) C2 0.021(3) 0.041(3) 0.025(3) 0.005(3) 0.006(3) -0.004(3) C3 0.019(3) 0.049(4) 0.030(3) 0.011(3) -0.004(3) -0.010(3) C4 0.037(4) 0.055(4) 0.031(4) -0.007(3) 0.004(3) -0.015(3) C5 0.039(4) 0.024(3) 0.042(4) -0.005(3) 0.007(3) 0.006(3) C6 0.023(3) 0.035(3) 0.032(3) -0.001(3) -0.002(2) -0.004(3) C7 0.038(4) 0.022(3) 0.021(3) 0.010(2) -0.002(2) 0.002(3) C8 0.033(3) 0.025(3) 0.031(3) 0.002(3) -0.002(3) 0.001(3) C9 0.058(5) 0.035(4) 0.038(4) -0.004(3) 0.004(3) 0.012(3) C10 0.027(3) 0.058(4) 0.043(4) -0.004(4) 0.011(3) 0.008(3) C11 0.020(3) 0.061(4) 0.036(3) 0.005(3) -0.002(3) -0.006(3) C12 0.029(3) 0.035(3) 0.022(3) -0.005(2) -0.002(3) -0.008(3) C13 0.020(3) 0.019(3) 0.026(3) 0.006(2) -0.001(2) 0.000(2) _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 K1 O1 2.658(4) . ? K1 O1 2.735(3) 3_567 ? K1 O1 2.766(4) 2_665 ? K1 C3 3.118(5) 3_566 ? K1 C8 3.163(5) 3_567 ? K1 C4 3.172(6) 3_566 ? K1 C2 3.208(5) 3_566 ? K1 C5 3.245(6) 3_566 ? K1 C6 3.290(5) 3_566 ? K1 C1 3.351(5) 3_566 ? K1 C13 3.451(5) . ? K1 C13 3.493(5) 3_567 ? O1 C13 1.311(5) . ? O1 K1 2.735(3) 4_657 ? O1 K1 2.766(4) 2_665 ? C1 C2 1.406(7) . ? C1 C6 1.422(7) . ? C1 C13 1.460(6) . ? C1 K1 3.351(5) 4_656 ? C2 C3 1.375(8) . ? C2 K1 3.208(5) 4_656 ? C2 H2 0.9400 . ? C3 C4 1.386(7) . ? C3 K1 3.118(5) 4_656 ? C3 H3 0.9400 . ? C4 C5 1.374(8) . ? C4 K1 3.172(5) 4_656 ? C4 H4 0.9400 . ? C5 C6 1.370(7) . ? C5 K1 3.245(6) 4_656 ? C5 H5 0.9400 . ? C6 K1 3.290(5) 4_656 ? C6 H6 0.9400 . ? C7 C8 1.413(6) . ? C7 C12 1.421(7) . ? C7 C13 1.460(7) . ? C8 C9 1.368(7) . ? C8 K1 3.163(5) 4_657 ? C8 H8 0.9400 . ? C9 C10 1.384(7) . ? C9 H9 0.9400 . ? C10 C11 1.377(8) . ? C10 H10 0.9400 . ? C11 C12 1.351(7) . ? C11 H11 0.9400 . ? C12 H12 0.9400 . ? C13 K1 3.493(5) 4_657 ? 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 O1 K1 O1 87.59(10) . 3_567 ? O1 K1 O1 93.31(12) . 2_665 ? O1 K1 O1 85.46(9) 3_567 2_665 ? O1 K1 C3 128.42(13) . 3_566 ? O1 K1 C3 101.10(14) 3_567 3_566 ? O1 K1 C3 137.68(13) 2_665 3_566 ? O1 K1 C8 144.49(12) . 3_567 ? O1 K1 C8 57.74(12) 3_567 3_567 ? O1 K1 C8 77.72(12) 2_665 3_567 ? C3 K1 C8 71.38(14) 3_566 3_567 ? O1 K1 C4 103.31(14) . 3_566 ? O1 K1 C4 98.02(14) 3_567 3_566 ? O1 K1 C4 163.11(14) 2_665 3_566 ? C3 K1 C4 25.44(13) 3_566 3_566 ? C8 K1 C4 90.12(15) 3_567 3_566 ? O1 K1 C2 133.76(12) . 3_566 ? O1 K1 C2 122.63(13) 3_567 3_566 ? O1 K1 C2 120.66(12) 2_665 3_566 ? C3 K1 C2 25.05(14) 3_566 3_566 ? C8 K1 C2 77.79(13) 3_567 3_566 ? C4 K1 C2 44.09(15) 3_566 3_566 ? O1 K1 C5 86.30(12) . 3_566 ? O1 K1 C5 115.47(13) 3_567 3_566 ? O1 K1 C5 159.00(12) 2_665 3_566 ? C3 K1 C5 43.92(14) 3_566 3_566 ? C8 K1 C5 113.99(14) 3_567 3_566 ? C4 K1 C5 24.70(14) 3_566 3_566 ? C2 K1 C5 50.53(14) 3_566 3_566 ? O1 K1 C6 90.79(11) . 3_566 ? O1 K1 C6 139.48(13) 3_567 3_566 ? O1 K1 C6 135.02(12) 2_665 3_566 ? C3 K1 C6 50.77(14) 3_566 3_566 ? C8 K1 C6 119.92(13) 3_567 3_566 ? C4 K1 C6 43.25(15) 3_566 3_566 ? C2 K1 C6 43.16(13) 3_566 3_566 ? C5 K1 C6 24.18(12) 3_566 3_566 ? O1 K1 C1 112.89(12) . 3_566 ? O1 K1 C1 145.12(12) 3_567 3_566 ? O1 K1 C1 119.29(11) 2_665 3_566 ? C3 K1 C1 44.02(14) 3_566 3_566 ? C8 K1 C1 101.22(13) 3_567 3_566 ? C4 K1 C1 51.20(14) 3_566 3_566 ? C2 K1 C1 24.64(11) 3_566 3_566 ? C5 K1 C1 43.40(13) 3_566 3_566 ? C6 K1 C1 24.71(12) 3_566 3_566 ? O1 K1 C13 19.84(10) . . ? O1 K1 C13 96.51(11) 3_567 . ? O1 K1 C13 111.61(12) 2_665 . ? C3 K1 C13 109.09(13) 3_566 . ? C8 K1 C13 152.74(12) 3_567 . ? C4 K1 C13 84.52(15) 3_566 . ? C2 K1 C13 114.69(13) 3_566 . ? C5 K1 C13 66.46(13) 3_566 . ? C6 K1 C13 72.54(12) 3_566 . ? C1 K1 C13 96.14(12) 3_566 . ? O1 K1 C13 104.46(11) . 3_567 ? O1 K1 C13 19.92(10) 3_567 3_567 ? O1 K1 C13 94.99(10) 2_665 3_567 ? C3 K1 C13 82.28(14) 3_566 3_567 ? C8 K1 C13 43.74(12) 3_567 3_567 ? C4 K1 C13 83.85(14) 3_566 3_567 ? C2 K1 C13 102.78(13) 3_566 3_567 ? C5 K1 C13 105.46(13) 3_566 3_567 ? C6 K1 C13 127.10(13) 3_566 3_567 ? C1 K1 C13 126.01(12) 3_566 3_567 ? C13 K1 C13 109.02(8) . 3_567 ? C13 O1 K1 116.7(3) . . ? C13 O1 K1 114.8(3) . 4_657 ? K1 O1 K1 94.54(10) . 4_657 ? C13 O1 K1 141.7(3) . 2_665 ? K1 O1 K1 85.70(12) . 2_665 ? K1 O1 K1 92.14(10) 4_657 2_665 ? C2 C1 C6 115.4(5) . . ? C2 C1 C13 124.4(5) . . ? C6 C1 C13 120.2(5) . . ? C2 C1 K1 72.0(3) . 4_656 ? C6 C1 K1 75.2(3) . 4_656 ? C13 C1 K1 120.2(3) . 4_656 ? C3 C2 C1 122.2(5) . . ? C3 C2 K1 73.8(3) . 4_656 ? C1 C2 K1 83.4(3) . 4_656 ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? K1 C2 H2 114.0 4_656 . ? C2 C3 C4 120.3(5) . . ? C2 C3 K1 81.1(3) . 4_656 ? C4 C3 K1 79.5(3) . 4_656 ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? K1 C3 H3 109.8 4_656 . ? C5 C4 C3 119.3(6) . . ? C5 C4 K1 80.6(3) . 4_656 ? C3 C4 K1 75.1(3) . 4_656 ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? K1 C4 H4 114.6 4_656 . ? C6 C5 C4 120.6(6) . . ? C6 C5 K1 79.7(3) . 4_656 ? C4 C5 K1 74.7(3) . 4_656 ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? K1 C5 H5 116.5 4_656 . ? C5 C6 C1 121.9(5) . . ? C5 C6 K1 76.1(3) . 4_656 ? C1 C6 K1 80.1(3) . 4_656 ? C5 C6 H6 119.0 . . ? C1 C6 H6 119.0 . . ? K1 C6 H6 115.2 4_656 . ? C8 C7 C12 115.2(5) . . ? C8 C7 C13 120.8(5) . . ? C12 C7 C13 123.9(5) . . ? C9 C8 C7 121.8(5) . . ? C9 C8 K1 120.2(4) . 4_657 ? C7 C8 K1 95.2(3) . 4_657 ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? K1 C8 H8 52.4 4_657 . ? C8 C9 C10 120.9(6) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C11 C10 C9 118.7(6) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C12 C11 C10 121.1(6) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C11 C12 C7 122.3(5) . . ? C11 C12 H12 118.9 . . ? C7 C12 H12 118.9 . . ? O1 C13 C7 120.4(4) . . ? O1 C13 C1 119.7(4) . . ? C7 C13 C1 119.9(4) . . ? C7 C13 K1 102.0(3) . . ? C1 C13 K1 122.6(3) . . ? O1 C13 K1 45.3(2) . 4_657 ? C7 C13 K1 81.4(3) . 4_657 ? C1 C13 K1 147.5(3) . 4_657 ? K1 C13 K1 69.57(10) . 4_657 ? 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 O1 K1 O1 C13 116.8(3) 3_567 . . . ? O1 K1 O1 C13 -157.9(3) 2_665 . . . ? C3 K1 O1 C13 14.5(4) 3_566 . . . ? C8 K1 O1 C13 128.7(3) 3_567 . . . ? C4 K1 O1 C13 19.1(3) 3_566 . . . ? C2 K1 O1 C13 -18.2(4) 3_566 . . . ? C5 K1 O1 C13 1.1(3) 3_566 . . . ? C6 K1 O1 C13 -22.7(3) 3_566 . . . ? C1 K1 O1 C13 -34.1(3) 3_566 . . . ? C13 K1 O1 C13 106.1(3) 3_567 . . . ? O1 K1 O1 K1 -3.87(12) 3_567 . . 4_657 ? O1 K1 O1 K1 81.44(11) 2_665 . . 4_657 ? C3 K1 O1 K1 -106.15(17) 3_566 . . 4_657 ? C8 K1 O1 K1 8.0(3) 3_567 . . 4_657 ? C4 K1 O1 K1 -101.55(14) 3_566 . . 4_657 ? C2 K1 O1 K1 -138.86(15) 3_566 . . 4_657 ? C5 K1 O1 K1 -119.60(13) 3_566 . . 4_657 ? C6 K1 O1 K1 -143.37(13) 3_566 . . 4_657 ? C1 K1 O1 K1 -154.75(11) 3_566 . . 4_657 ? C13 K1 O1 K1 -120.7(3) . . . 4_657 ? C13 K1 O1 K1 -14.58(14) 3_567 . . 4_657 ? O1 K1 O1 K1 -95.69(10) 3_567 . . 2_665 ? O1 K1 O1 K1 -10.38(13) 2_665 . . 2_665 ? C3 K1 O1 K1 162.03(15) 3_566 . . 2_665 ? C8 K1 O1 K1 -83.8(2) 3_567 . . 2_665 ? C4 K1 O1 K1 166.63(12) 3_566 . . 2_665 ? C2 K1 O1 K1 129.33(15) 3_566 . . 2_665 ? C5 K1 O1 K1 148.59(11) 3_566 . . 2_665 ? C6 K1 O1 K1 124.81(11) 3_566 . . 2_665 ? C1 K1 O1 K1 113.44(11) 3_566 . . 2_665 ? C13 K1 O1 K1 147.5(3) . . . 2_665 ? C13 K1 O1 K1 -106.39(10) 3_567 . . 2_665 ? C6 C1 C2 C3 3.0(7) . . . . ? C13 C1 C2 C3 -179.1(5) . . . . ? K1 C1 C2 C3 66.2(4) 4_656 . . . ? C6 C1 C2 K1 -63.1(4) . . . 4_656 ? C13 C1 C2 K1 114.7(4) . . . 4_656 ? C1 C2 C3 C4 1.1(8) . . . . ? K1 C2 C3 C4 72.2(4) 4_656 . . . ? C1 C2 C3 K1 -71.1(5) . . . 4_656 ? C2 C3 C4 C5 -3.2(8) . . . . ? K1 C3 C4 C5 69.9(5) 4_656 . . . ? C2 C3 C4 K1 -73.1(4) . . . 4_656 ? C3 C4 C5 C6 1.0(8) . . . . ? K1 C4 C5 C6 67.9(5) 4_656 . . . ? C3 C4 C5 K1 -66.9(4) . . . 4_656 ? C4 C5 C6 C1 3.4(8) . . . . ? K1 C5 C6 C1 68.7(5) 4_656 . . . ? C4 C5 C6 K1 -65.2(5) . . . 4_656 ? C2 C1 C6 C5 -5.3(7) . . . . ? C13 C1 C6 C5 176.7(5) . . . . ? K1 C1 C6 C5 -66.6(5) 4_656 . . . ? C2 C1 C6 K1 61.3(4) . . . 4_656 ? C13 C1 C6 K1 -116.7(4) . . . 4_656 ? C12 C7 C8 C9 -1.5(7) . . . . ? C13 C7 C8 C9 -178.5(5) . . . . ? C12 C7 C8 K1 129.1(4) . . . 4_657 ? C13 C7 C8 K1 -47.9(4) . . . 4_657 ? C7 C8 C9 C10 0.5(9) . . . . ? K1 C8 C9 C10 -118.4(5) 4_657 . . . ? C8 C9 C10 C11 0.7(9) . . . . ? C9 C10 C11 C12 -0.9(9) . . . . ? C10 C11 C12 C7 -0.2(8) . . . . ? C8 C7 C12 C11 1.3(7) . . . . ? C13 C7 C12 C11 178.2(5) . . . . ? K1 O1 C13 C7 -74.5(5) . . . . ? K1 O1 C13 C7 34.7(5) 4_657 . . . ? K1 O1 C13 C7 165.4(3) 2_665 . . . ? K1 O1 C13 C1 107.5(4) . . . . ? K1 O1 C13 C1 -143.3(3) 4_657 . . . ? K1 O1 C13 C1 -12.7(7) 2_665 . . . ? K1 O1 C13 K1 109.2(3) 4_657 . . . ? K1 O1 C13 K1 -120.1(5) 2_665 . . . ? K1 O1 C13 K1 -109.2(3) . . . 4_657 ? K1 O1 C13 K1 130.7(5) 2_665 . . 4_657 ? C8 C7 C13 O1 18.4(7) . . . . ? C12 C7 C13 O1 -158.3(5) . . . . ? C8 C7 C13 C1 -163.5(4) . . . . ? C12 C7 C13 C1 19.7(7) . . . . ? C8 C7 C13 K1 -24.2(5) . . . . ? C12 C7 C13 K1 159.0(4) . . . . ? C8 C7 C13 K1 42.6(4) . . . 4_657 ? C12 C7 C13 K1 -134.1(4) . . . 4_657 ? C2 C1 C13 O1 -146.2(5) . . . . ? C6 C1 C13 O1 31.6(7) . . . . ? K1 C1 C13 O1 -58.3(5) 4_656 . . . ? C2 C1 C13 C7 35.7(7) . . . . ? C6 C1 C13 C7 -146.5(5) . . . . ? K1 C1 C13 C7 123.7(4) 4_656 . . . ? C2 C1 C13 K1 -95.0(5) . . . . ? C6 C1 C13 K1 82.8(5) . . . . ? K1 C1 C13 K1 -7.1(5) 4_656 . . . ? C2 C1 C13 K1 161.4(5) . . . 4_657 ? C6 C1 C13 K1 -20.8(8) . . . 4_657 ? K1 C1 C13 K1 -110.6(5) 4_656 . . 4_657 ? O1 K1 C13 O1 -63.9(3) 3_567 . . . ? O1 K1 C13 O1 23.8(3) 2_665 . . . ? C3 K1 C13 O1 -168.0(3) 3_566 . . . ? C8 K1 C13 O1 -81.8(4) 3_567 . . . ? C4 K1 C13 O1 -161.3(3) 3_566 . . . ? C2 K1 C13 O1 165.6(3) 3_566 . . . ? C5 K1 C13 O1 -178.8(3) 3_566 . . . ? C6 K1 C13 O1 156.1(3) 3_566 . . . ? C1 K1 C13 O1 148.7(3) 3_566 . . . ? C13 K1 C13 O1 -79.8(3) 3_567 . . . ? O1 K1 C13 C7 121.8(4) . . . . ? O1 K1 C13 C7 57.9(3) 3_567 . . . ? O1 K1 C13 C7 145.6(3) 2_665 . . . ? C3 K1 C13 C7 -46.2(3) 3_566 . . . ? C8 K1 C13 C7 40.0(4) 3_567 . . . ? C4 K1 C13 C7 -39.6(3) 3_566 . . . ? C2 K1 C13 C7 -72.6(3) 3_566 . . . ? C5 K1 C13 C7 -57.1(3) 3_566 . . . ? C6 K1 C13 C7 -82.1(3) 3_566 . . . ? C1 K1 C13 C7 -89.5(3) 3_566 . . . ? C13 K1 C13 C7 42.0(3) 3_567 . . . ? O1 K1 C13 C1 -100.4(5) . . . . ? O1 K1 C13 C1 -164.3(4) 3_567 . . . ? O1 K1 C13 C1 -76.6(4) 2_665 . . . ? C3 K1 C13 C1 91.6(4) 3_566 . . . ? C8 K1 C13 C1 177.8(3) 3_567 . . . ? C4 K1 C13 C1 98.3(4) 3_566 . . . ? C2 K1 C13 C1 65.2(4) 3_566 . . . ? C5 K1 C13 C1 80.7(4) 3_566 . . . ? C6 K1 C13 C1 55.7(4) 3_566 . . . ? C1 K1 C13 C1 48.3(4) 3_566 . . . ? C13 K1 C13 C1 179.8(4) 3_567 . . . ? O1 K1 C13 K1 45.8(3) . . . 4_657 ? O1 K1 C13 K1 -18.09(11) 3_567 . . 4_657 ? O1 K1 C13 K1 69.60(10) 2_665 . . 4_657 ? C3 K1 C13 K1 -122.25(14) 3_566 . . 4_657 ? C8 K1 C13 K1 -36.0(3) 3_567 . . 4_657 ? C4 K1 C13 K1 -115.57(13) 3_566 . . 4_657 ? C2 K1 C13 K1 -148.61(12) 3_566 . . 4_657 ? C5 K1 C13 K1 -133.07(13) 3_566 . . 4_657 ? C6 K1 C13 K1 -158.11(13) 3_566 . . 4_657 ? C1 K1 C13 K1 -165.52(10) 3_566 . . 4_657 ? C13 K1 C13 K1 -34.02(12) 3_567 . . 4_657 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.300 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.060 _publ_section_references ; Bruker (1998a). SAINTPlus. Data Reduction and Correction Program v. 6.01, Bruker AXS, Madison, Wisconsin, USA. Bruker (1998b). SMART. Bruker Molecular Analysis Research Tool, v. 5.059. Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (1998b). SHELXTL v. 5.10, Structure Determination Software Suite, Bruker AXS, Madison, Wisconsin, USA. ; # Attachment 'Knapht.cif' data_andr _database_code_depnum_ccdc_archive 'CCDC 689227' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'potassium naphthalenide tetrahydrofuran' _chemical_melting_point ? _chemical_formula_moiety '(K 1+)2, (C10H8 1-)2, (C4H8O)' _chemical_formula_sum 'C24 H24 K2 O' _chemical_formula_weight 406.63 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.865(3) _cell_length_b 10.2540(15) _cell_length_c 11.5701(16) _cell_angle_alpha 90.00 _cell_angle_beta 97.655(4) _cell_angle_gamma 90.00 _cell_volume 2100.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 1114 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 21.60 _exptl_crystal_description plate _exptl_crystal_colour blue _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8021 _exptl_absorpt_correction_T_max 0.9134 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998a)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(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 1000 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 5599 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 25.06 _reflns_number_total 1861 _reflns_number_gt 1309 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART (Bruker, 1998b)' _computing_cell_refinement 'SAINTPlus (Bruker, 1998a)' _computing_data_reduction 'SAINTPlus (Bruker, 1998a)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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^)+(0.0300P)^2^+1.4000P] 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 1861 _refine_ls_number_parameters 123 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0910 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _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 K1 K 0.38145(3) 0.09869(6) 0.68575(5) 0.0666(2) Uani 1 1 d . . . O1 O 0.5000 0.2729(2) 0.7500 0.0665(7) Uani 1 2 d S . . C1 C 0.28718(14) 0.3586(3) 0.6227(3) 0.0688(7) Uani 1 1 d . . . H1 H 0.3178 0.4331 0.6358 0.083 Uiso 1 1 calc R . . C2 C 0.25825(18) 0.3023(3) 0.7166(3) 0.0826(9) Uani 1 1 d . . . H2 H 0.2676 0.3400 0.7911 0.099 Uiso 1 1 calc R . . C3 C 0.21596(18) 0.1911(3) 0.6991(3) 0.0840(9) Uani 1 1 d . . . H3 H 0.1964 0.1523 0.7622 0.101 Uiso 1 1 calc R . . C4 C 0.20162(15) 0.1352(3) 0.5896(3) 0.0733(8) Uani 1 1 d . . . H4 H 0.1738 0.0572 0.5806 0.088 Uiso 1 1 calc R . . C5 C 0.22757(12) 0.1917(2) 0.4913(2) 0.0553(6) Uani 1 1 d . . . C6 C 0.5129(2) 0.3542(3) 0.6547(3) 0.0939(10) Uani 1 1 d . . . H6A H 0.4752 0.3360 0.5870 0.113 Uiso 1 1 calc R . . H6B H 0.5632 0.3372 0.6329 0.113 Uiso 1 1 calc R . . C7 C 0.5073(2) 0.4888(3) 0.6905(3) 0.1172(13) Uani 1 1 d . . . H7A H 0.5545 0.5351 0.6837 0.141 Uiso 1 1 calc R . . H7B H 0.4662 0.5327 0.6408 0.141 Uiso 1 1 calc R . . C8 C 0.39927(17) 0.0131(3) 0.4364(2) 0.0802(9) Uani 1 1 d . . . H8 H 0.3681 0.0671 0.3849 0.096 Uiso 1 1 calc R . . C9 C 0.3676(2) -0.0912(4) 0.4874(4) 0.1066(13) Uani 1 1 d . . . H9 H 0.3158 -0.1091 0.4688 0.128 Uiso 1 1 calc R . . C10 C 0.4113(3) -0.1681(3) 0.5645(4) 0.1154(14) Uani 1 1 d . . . H10 H 0.3894 -0.2386 0.5997 0.138 Uiso 1 1 calc R . . C11 C 0.4876(2) -0.1439(3) 0.5919(2) 0.0855(10) Uani 1 1 d . . . H11 H 0.5165 -0.1980 0.6463 0.103 Uiso 1 1 calc R . . C12 C 0.47677(14) 0.0409(2) 0.45920(18) 0.0565(6) 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 K1 0.0658(4) 0.0672(4) 0.0650(4) -0.0058(3) 0.0024(3) 0.0058(3) O1 0.0836(18) 0.0507(14) 0.0661(16) 0.000 0.0138(13) 0.000 C1 0.0528(16) 0.0610(16) 0.088(2) -0.0052(14) -0.0077(14) 0.0065(13) C2 0.082(2) 0.095(2) 0.067(2) -0.0053(17) -0.0021(16) 0.0303(19) C3 0.081(2) 0.098(2) 0.076(2) 0.0234(18) 0.0245(16) 0.0266(19) C4 0.0546(17) 0.0655(17) 0.100(2) 0.0162(16) 0.0123(15) 0.0013(13) C5 0.0400(13) 0.0539(14) 0.0709(17) 0.0074(13) 0.0034(11) 0.0061(10) C6 0.127(3) 0.087(2) 0.073(2) 0.0144(16) 0.0324(18) 0.012(2) C7 0.127(3) 0.069(2) 0.161(4) 0.0294(19) 0.039(3) -0.008(2) C8 0.064(2) 0.110(3) 0.0640(18) -0.0227(17) -0.0022(14) 0.0288(19) C9 0.073(2) 0.111(3) 0.141(3) -0.066(3) 0.035(2) -0.008(2) C10 0.137(4) 0.068(2) 0.161(4) -0.012(2) 0.095(3) 0.003(2) C11 0.116(3) 0.0719(19) 0.0758(19) 0.0182(15) 0.0396(19) 0.0376(19) C12 0.0669(17) 0.0616(15) 0.0421(13) -0.0036(11) 0.0112(11) 0.0249(13) _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 K1 O1 2.7947(15) . ? K1 C9 2.995(3) . ? K1 C8 3.072(3) . ? K1 C2 3.088(3) . ? K1 C8 3.095(3) 6_556 ? K1 C3 3.128(3) . ? K1 C10 3.152(3) . ? K1 C1 3.185(3) . ? K1 C4 3.278(3) . ? K1 C12 3.363(2) . ? K1 C11 3.393(3) . ? K1 C5 3.398(2) 7_556 ? O1 C6 1.425(3) 2_656 ? O1 C6 1.425(3) . ? O1 K1 2.7947(15) 2_656 ? C1 C2 1.389(4) . ? C1 C5 1.408(3) 7_556 ? C1 H1 0.9400 . ? C2 C3 1.367(4) . ? C2 H2 0.9400 . ? C3 C4 1.383(4) . ? C3 H3 0.9400 . ? C4 C5 1.409(3) . ? C4 H4 0.9400 . ? C5 C1 1.408(3) 7_556 ? C5 C5 1.439(5) 7_556 ? C5 K1 3.398(2) 7_556 ? C6 C7 1.449(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 C7 1.436(6) 2_656 ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C8 C9 1.379(5) . ? C8 C12 1.404(4) . ? C8 K1 3.095(3) 6 ? C8 H8 0.9400 . ? C9 C10 1.357(5) . ? C9 K1 3.533(4) 6 ? C9 H9 0.9400 . ? C10 C11 1.379(5) . ? C10 H10 0.9400 . ? C11 C12 1.404(4) 5_656 ? C11 H11 0.9400 . ? C12 C11 1.404(4) 5_656 ? C12 C12 1.441(4) 5_656 ? C12 K1 3.523(2) 5_656 ? 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 O1 K1 C9 127.00(8) . . ? O1 K1 C8 105.23(7) . . ? C9 K1 C8 26.24(9) . . ? O1 K1 C2 93.65(8) . . ? C9 K1 C2 122.73(10) . . ? C8 K1 C2 117.78(8) . . ? O1 K1 C8 90.45(6) . 6_556 ? C9 K1 C8 117.70(10) . 6_556 ? C8 K1 C8 139.77(4) . 6_556 ? C2 K1 C8 97.36(9) . 6_556 ? O1 K1 C3 118.75(8) . . ? C9 K1 C3 104.64(10) . . ? C8 K1 C3 110.46(8) . . ? C2 K1 C3 25.40(8) . . ? C8 K1 C3 92.64(8) 6_556 . ? O1 K1 C10 120.40(9) . . ? C9 K1 C10 25.34(10) . . ? C8 K1 C10 44.72(9) . . ? C2 K1 C10 143.46(12) . . ? C8 K1 C10 95.34(9) 6_556 . ? C3 K1 C10 120.13(12) . . ? O1 K1 C1 83.39(6) . . ? C9 K1 C1 112.43(11) . . ? C8 K1 C1 98.15(8) . . ? C2 K1 C1 25.52(7) . . ? C8 K1 C1 120.65(9) 6_556 . ? C3 K1 C1 44.21(8) . . ? C10 K1 C1 137.74(11) . . ? O1 K1 C4 133.71(6) . . ? C9 K1 C4 80.62(9) . . ? C8 K1 C4 86.18(8) . . ? C2 K1 C4 44.01(8) . . ? C8 K1 C4 109.51(8) 6_556 . ? C3 K1 C4 24.79(7) . . ? C10 K1 C4 99.46(11) . . ? C1 K1 C4 50.39(7) . . ? O1 K1 C12 82.85(5) . . ? C9 K1 C12 44.51(9) . . ? C8 K1 C12 24.67(6) . . ? C2 K1 C12 130.67(7) . . ? C8 K1 C12 131.72(8) 6_556 . ? C3 K1 C12 132.20(7) . . ? C10 K1 C12 50.73(8) . . ? C1 K1 C12 106.03(7) . . ? C4 K1 C12 109.31(7) . . ? O1 K1 C11 96.77(8) . . ? C9 K1 C11 43.15(10) . . ? C8 K1 C11 50.04(7) . . ? C2 K1 C11 165.87(9) . . ? C8 K1 C11 92.08(9) 6_556 . ? C3 K1 C11 144.10(10) . . ? C10 K1 C11 23.97(9) . . ? C1 K1 C11 147.27(7) . . ? C4 K1 C11 122.63(8) . . ? C12 K1 C11 42.17(7) . . ? O1 K1 C5 96.27(5) . 7_556 ? C9 K1 C5 88.12(11) . 7_556 ? C8 K1 C5 74.77(7) . 7_556 ? C2 K1 C5 44.11(7) . 7_556 ? C8 K1 C5 141.10(8) 6_556 7_556 ? C3 K1 C5 50.83(7) . 7_556 ? C10 K1 C5 113.46(10) . 7_556 ? C1 K1 C5 24.43(6) . 7_556 ? C4 K1 C5 42.79(6) . 7_556 ? C12 K1 C5 87.17(6) . 7_556 ? C11 K1 C5 124.80(7) . 7_556 ? C6 O1 C6 108.4(3) 2_656 . ? C6 O1 K1 112.62(14) 2_656 . ? C6 O1 K1 111.27(15) . . ? C6 O1 K1 111.27(15) 2_656 2_656 ? C6 O1 K1 112.62(14) . 2_656 ? K1 O1 K1 100.53(7) . 2_656 ? C2 C1 C5 122.5(3) . 7_556 ? C2 C1 K1 73.35(16) . . ? C5 C1 K1 86.29(14) 7_556 . ? C2 C1 H1 118.8 . . ? C5 C1 H1 118.8 7_556 . ? K1 C1 H1 111.4 . . ? C3 C2 C1 119.1(3) . . ? C3 C2 K1 78.92(17) . . ? C1 C2 K1 81.13(16) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? K1 C2 H2 110.0 . . ? C2 C3 C4 120.8(3) . . ? C2 C3 K1 75.68(17) . . ? C4 C3 K1 83.69(16) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? K1 C3 H3 111.2 . . ? C3 C4 C5 121.9(3) . . ? C3 C4 K1 71.52(16) . . ? C5 C4 K1 84.71(14) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? K1 C4 H4 114.9 . . ? C1 C5 C4 124.4(2) 7_556 . ? C1 C5 C5 117.8(3) 7_556 7_556 ? C4 C5 C5 117.8(3) . 7_556 ? C1 C5 K1 69.28(13) 7_556 7_556 ? C4 C5 K1 121.53(15) . 7_556 ? C5 C5 K1 79.78(17) 7_556 7_556 ? C1 C5 K1 122.93(15) 7_556 . ? C4 C5 K1 71.26(14) . . ? C5 C5 K1 75.97(17) 7_556 . ? K1 C5 K1 155.75(7) 7_556 . ? O1 C6 C7 108.2(2) . . ? O1 C6 H6A 110.1 . . ? C7 C6 H6A 110.1 . . ? O1 C6 H6B 110.1 . . ? C7 C6 H6B 110.1 . . ? H6A C6 H6B 108.4 . . ? C7 C7 C6 107.59(17) 2_656 . ? C7 C7 H7A 110.2 2_656 . ? C6 C7 H7A 110.2 . . ? C7 C7 H7B 110.2 2_656 . ? C6 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? C9 C8 C12 121.8(3) . . ? C9 C8 K1 73.74(17) . . ? C12 C8 K1 89.35(14) . . ? C9 C8 K1 96.7(2) . 6 ? C12 C8 K1 103.12(15) . 6 ? K1 C8 K1 167.17(13) . 6 ? C9 C8 H8 119.1 . . ? C12 C8 H8 119.1 . . ? K1 C8 H8 107.4 . . ? K1 C8 H8 69.3 6 . ? C10 C9 C8 120.0(3) . . ? C10 C9 K1 83.8(2) . . ? C8 C9 K1 80.02(17) . . ? C10 C9 K1 121.8(2) . 6 ? C8 C9 K1 60.48(19) . 6 ? K1 C9 K1 139.61(16) . 6 ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? K1 C9 H9 106.3 . . ? K1 C9 H9 88.0 6 . ? C9 C10 C11 120.7(3) . . ? C9 C10 K1 70.83(19) . . ? C11 C10 K1 87.8(2) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? K1 C10 H10 111.7 . . ? C10 C11 C12 121.9(3) . 5_656 ? C10 C11 K1 68.18(17) . . ? C12 C11 K1 83.54(14) 5_656 . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 5_656 . ? K1 C11 H11 119.9 . . ? C8 C12 C11 124.4(2) . 5_656 ? C8 C12 C12 118.2(3) . 5_656 ? C11 C12 C12 117.4(3) 5_656 5_656 ? C8 C12 K1 65.99(13) . . ? C11 C12 K1 120.06(16) 5_656 . ? C12 C12 K1 84.22(18) 5_656 . ? C8 C12 K1 125.58(15) . 5_656 ? C11 C12 K1 73.14(14) 5_656 5_656 ? C12 C12 K1 71.77(17) 5_656 5_656 ? K1 C12 K1 155.99(7) . 5_656 ? 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 C9 K1 O1 C6 177.12(19) . . . 2_656 ? C8 K1 O1 C6 160.62(17) . . . 2_656 ? C2 K1 O1 C6 40.53(18) . . . 2_656 ? C8 K1 O1 C6 -56.87(18) 6_556 . . 2_656 ? C3 K1 O1 C6 36.39(18) . . . 2_656 ? C10 K1 O1 C6 -153.33(19) . . . 2_656 ? C1 K1 O1 C6 63.94(18) . . . 2_656 ? C4 K1 O1 C6 61.14(19) . . . 2_656 ? C12 K1 O1 C6 171.08(17) . . . 2_656 ? C11 K1 O1 C6 -149.02(17) . . . 2_656 ? C5 K1 O1 C6 84.74(17) 7_556 . . 2_656 ? C9 K1 O1 C6 55.1(2) . . . . ? C8 K1 O1 C6 38.61(17) . . . . ? C2 K1 O1 C6 -81.48(17) . . . . ? C8 K1 O1 C6 -178.89(17) 6_556 . . . ? C3 K1 O1 C6 -85.63(17) . . . . ? C10 K1 O1 C6 84.65(19) . . . . ? C1 K1 O1 C6 -58.07(17) . . . . ? C4 K1 O1 C6 -60.88(17) . . . . ? C12 K1 O1 C6 49.07(16) . . . . ? C11 K1 O1 C6 88.97(16) . . . . ? C5 K1 O1 C6 -37.27(16) 7_556 . . . ? C9 K1 O1 K1 -64.38(13) . . . 2_656 ? C8 K1 O1 K1 -80.88(6) . . . 2_656 ? C2 K1 O1 K1 159.04(6) . . . 2_656 ? C8 K1 O1 K1 61.63(7) 6_556 . . 2_656 ? C3 K1 O1 K1 154.89(7) . . . 2_656 ? C10 K1 O1 K1 -34.83(10) . . . 2_656 ? C1 K1 O1 K1 -177.56(6) . . . 2_656 ? C4 K1 O1 K1 179.64(8) . . . 2_656 ? C12 K1 O1 K1 -70.42(4) . . . 2_656 ? C11 K1 O1 K1 -30.51(5) . . . 2_656 ? C5 K1 O1 K1 -156.76(5) 7_556 . . 2_656 ? O1 K1 C1 C2 -113.06(18) . . . . ? C9 K1 C1 C2 119.5(2) . . . . ? C8 K1 C1 C2 142.43(19) . . . . ? C8 K1 C1 C2 -26.5(2) 6_556 . . . ? C3 K1 C1 C2 31.38(17) . . . . ? C10 K1 C1 C2 117.9(2) . . . . ? C4 K1 C1 C2 64.31(18) . . . . ? C12 K1 C1 C2 166.37(18) . . . . ? C11 K1 C1 C2 154.7(2) . . . . ? C5 K1 C1 C2 125.5(3) 7_556 . . . ? O1 K1 C1 C5 121.40(15) . . . 7_556 ? C9 K1 C1 C5 -6.01(19) . . . 7_556 ? C8 K1 C1 C5 16.89(16) . . . 7_556 ? C2 K1 C1 C5 -125.5(3) . . . 7_556 ? C8 K1 C1 C5 -152.01(14) 6_556 . . 7_556 ? C3 K1 C1 C5 -94.16(18) . . . 7_556 ? C10 K1 C1 C5 -7.6(2) . . . 7_556 ? C4 K1 C1 C5 -61.23(15) . . . 7_556 ? C12 K1 C1 C5 40.83(16) . . . 7_556 ? C11 K1 C1 C5 29.2(2) . . . 7_556 ? C5 C1 C2 C3 2.3(4) 7_556 . . . ? K1 C1 C2 C3 -72.0(2) . . . . ? C5 C1 C2 K1 74.3(2) 7_556 . . . ? O1 K1 C2 C3 -171.50(18) . . . . ? C9 K1 C2 C3 49.2(2) . . . . ? C8 K1 C2 C3 79.2(2) . . . . ? C8 K1 C2 C3 -80.57(19) 6_556 . . . ? C10 K1 C2 C3 28.8(3) . . . . ? C1 K1 C2 C3 122.2(3) . . . . ? C4 K1 C2 C3 29.98(16) . . . . ? C12 K1 C2 C3 104.8(2) . . . . ? C11 K1 C2 C3 51.0(5) . . . . ? C5 K1 C2 C3 93.26(19) 7_556 . . . ? O1 K1 C2 C1 66.33(18) . . . . ? C9 K1 C2 C1 -72.9(2) . . . . ? C8 K1 C2 C1 -43.0(2) . . . . ? C8 K1 C2 C1 157.26(18) 6_556 . . . ? C3 K1 C2 C1 -122.2(3) . . . . ? C10 K1 C2 C1 -93.4(2) . . . . ? C4 K1 C2 C1 -92.20(18) . . . . ? C12 K1 C2 C1 -17.4(2) . . . . ? C11 K1 C2 C1 -71.2(5) . . . . ? C5 K1 C2 C1 -28.91(14) 7_556 . . . ? C1 C2 C3 C4 -0.3(4) . . . . ? K1 C2 C3 C4 -73.5(3) . . . . ? C1 C2 C3 K1 73.2(2) . . . . ? O1 K1 C3 C2 9.7(2) . . . . ? C9 K1 C3 C2 -138.8(2) . . . . ? C8 K1 C3 C2 -111.9(2) . . . . ? C8 K1 C3 C2 101.65(19) 6_556 . . . ? C10 K1 C3 C2 -160.62(19) . . . . ? C1 K1 C3 C2 -31.53(16) . . . . ? C4 K1 C3 C2 -124.1(3) . . . . ? C12 K1 C3 C2 -98.1(2) . . . . ? C11 K1 C3 C2 -161.14(18) . . . . ? C5 K1 C3 C2 -63.67(17) 7_556 . . . ? O1 K1 C3 C4 133.79(17) . . . . ? C9 K1 C3 C4 -14.7(2) . . . . ? C8 K1 C3 C4 12.2(2) . . . . ? C2 K1 C3 C4 124.1(3) . . . . ? C8 K1 C3 C4 -134.25(18) 6_556 . . . ? C10 K1 C3 C4 -36.5(2) . . . . ? C1 K1 C3 C4 92.57(18) . . . . ? C12 K1 C3 C4 26.0(2) . . . . ? C11 K1 C3 C4 -37.0(2) . . . . ? C5 K1 C3 C4 60.43(16) 7_556 . . . ? C2 C3 C4 C5 -2.1(4) . . . . ? K1 C3 C4 C5 -71.2(2) . . . . ? C2 C3 C4 K1 69.2(3) . . . . ? O1 K1 C4 C3 -61.1(2) . . . . ? C9 K1 C4 C3 165.6(2) . . . . ? C8 K1 C4 C3 -168.59(19) . . . . ? C2 K1 C4 C3 -30.75(17) . . . . ? C8 K1 C4 C3 49.4(2) 6_556 . . . ? C10 K1 C4 C3 148.55(19) . . . . ? C1 K1 C4 C3 -64.73(18) . . . . ? C12 K1 C4 C3 -159.88(18) . . . . ? C11 K1 C4 C3 155.21(18) . . . . ? C5 K1 C4 C3 -97.0(2) 7_556 . . . ? O1 K1 C4 C5 65.04(18) . . . . ? C9 K1 C4 C5 -68.27(18) . . . . ? C8 K1 C4 C5 -42.44(17) . . . . ? C2 K1 C4 C5 95.40(18) . . . . ? C8 K1 C4 C5 175.55(16) 6_556 . . . ? C3 K1 C4 C5 126.2(3) . . . . ? C10 K1 C4 C5 -85.29(17) . . . . ? C1 K1 C4 C5 61.42(16) . . . . ? C12 K1 C4 C5 -33.73(17) . . . . ? C11 K1 C4 C5 -78.64(17) . . . . ? C5 K1 C4 C5 29.17(17) 7_556 . . . ? C3 C4 C5 C1 -178.0(2) . . . 7_556 ? K1 C4 C5 C1 117.6(2) . . . 7_556 ? C3 C4 C5 C5 2.3(4) . . . 7_556 ? K1 C4 C5 C5 -62.1(2) . . . 7_556 ? C3 C4 C5 K1 -92.8(3) . . . 7_556 ? K1 C4 C5 K1 -157.14(12) . . . 7_556 ? C3 C4 C5 K1 64.4(2) . . . . ? O1 K1 C5 C1 110.1(2) . . . 7_556 ? C9 K1 C5 C1 -13.2(2) . . . 7_556 ? C8 K1 C5 C1 14.4(2) . . . 7_556 ? C2 K1 C5 C1 177.6(2) . . . 7_556 ? C8 K1 C5 C1 -125.2(2) 6_556 . . 7_556 ? C3 K1 C5 C1 -149.0(2) . . . 7_556 ? C10 K1 C5 C1 -21.3(2) . . . 7_556 ? C1 K1 C5 C1 144.1(2) . . . 7_556 ? C4 K1 C5 C1 -119.4(3) . . . 7_556 ? C12 K1 C5 C1 29.0(2) . . . 7_556 ? C11 K1 C5 C1 -5.2(2) . . . 7_556 ? C5 K1 C5 C1 114.3(3) 7_556 . . 7_556 ? O1 K1 C5 C4 -130.51(15) . . . . ? C9 K1 C5 C4 106.26(18) . . . . ? C8 K1 C5 C4 133.79(18) . . . . ? C2 K1 C5 C4 -62.99(17) . . . . ? C8 K1 C5 C4 -5.8(2) 6_556 . . . ? C3 K1 C5 C4 -29.62(16) . . . . ? C10 K1 C5 C4 98.15(17) . . . . ? C1 K1 C5 C4 -96.50(19) . . . . ? C12 K1 C5 C4 148.40(17) . . . . ? C11 K1 C5 C4 114.20(17) . . . . ? C5 K1 C5 C4 -126.3(3) 7_556 . . . ? O1 K1 C5 C5 -4.2(2) . . . 7_556 ? C9 K1 C5 C5 -127.5(2) . . . 7_556 ? C8 K1 C5 C5 -99.9(2) . . . 7_556 ? C2 K1 C5 C5 63.3(2) . . . 7_556 ? C8 K1 C5 C5 120.5(2) 6_556 . . 7_556 ? C3 K1 C5 C5 96.7(2) . . . 7_556 ? C10 K1 C5 C5 -135.6(2) . . . 7_556 ? C1 K1 C5 C5 29.78(17) . . . 7_556 ? C4 K1 C5 C5 126.3(3) . . . 7_556 ? C12 K1 C5 C5 -85.3(2) . . . 7_556 ? C11 K1 C5 C5 -119.5(2) . . . 7_556 ? O1 K1 C5 K1 -4.2(2) . . . 7_556 ? C9 K1 C5 K1 -127.5(2) . . . 7_556 ? C8 K1 C5 K1 -99.9(2) . . . 7_556 ? C2 K1 C5 K1 63.3(2) . . . 7_556 ? C8 K1 C5 K1 120.5(2) 6_556 . . 7_556 ? C3 K1 C5 K1 96.7(2) . . . 7_556 ? C10 K1 C5 K1 -135.6(2) . . . 7_556 ? C1 K1 C5 K1 29.78(17) . . . 7_556 ? C4 K1 C5 K1 126.3(3) . . . 7_556 ? C12 K1 C5 K1 -85.3(2) . . . 7_556 ? C11 K1 C5 K1 -119.5(2) . . . 7_556 ? C5 K1 C5 K1 0.0 7_556 . . 7_556 ? C6 O1 C6 C7 -0.5(2) 2_656 . . . ? K1 O1 C6 C7 123.9(3) . . . . ? K1 O1 C6 C7 -124.1(3) 2_656 . . . ? O1 C6 C7 C7 1.4(5) . . . 2_656 ? O1 K1 C8 C9 149.1(2) . . . . ? C2 K1 C8 C9 -108.3(2) . . . . ? C8 K1 C8 C9 39.6(3) 6_556 . . . ? C3 K1 C8 C9 -81.5(2) . . . . ? C10 K1 C8 C9 31.1(2) . . . . ? C1 K1 C8 C9 -125.5(2) . . . . ? C4 K1 C8 C9 -76.5(2) . . . . ? C12 K1 C8 C9 123.6(3) . . . . ? C11 K1 C8 C9 63.1(2) . . . . ? C5 K1 C8 C9 -118.4(2) 7_556 . . . ? O1 K1 C8 C12 25.57(18) . . . . ? C9 K1 C8 C12 -123.6(3) . . . . ? C2 K1 C8 C12 128.16(17) . . . . ? C8 K1 C8 C12 -84.0(2) 6_556 . . . ? C3 K1 C8 C12 154.88(16) . . . . ? C10 K1 C8 C12 -92.5(2) . . . . ? C1 K1 C8 C12 110.89(17) . . . . ? C4 K1 C8 C12 159.96(18) . . . . ? C11 K1 C8 C12 -60.50(17) . . . . ? C5 K1 C8 C12 118.04(19) 7_556 . . . ? O1 K1 C8 K1 -168.0(5) . . . 6 ? C9 K1 C8 K1 42.9(5) . . . 6 ? C2 K1 C8 K1 -65.4(6) . . . 6 ? C8 K1 C8 K1 82.5(6) 6_556 . . 6 ? C3 K1 C8 K1 -38.7(6) . . . 6 ? C10 K1 C8 K1 73.9(6) . . . 6 ? C1 K1 C8 K1 -82.7(5) . . . 6 ? C4 K1 C8 K1 -33.6(5) . . . 6 ? C12 K1 C8 K1 166.4(7) . . . 6 ? C11 K1 C8 K1 105.9(6) . . . 6 ? C5 K1 C8 K1 -75.5(5) 7_556 . . 6 ? C12 C8 C9 C10 1.9(5) . . . . ? K1 C8 C9 C10 -76.9(3) . . . . ? K1 C8 C9 C10 111.9(3) 6 . . . ? C12 C8 C9 K1 78.7(2) . . . . ? K1 C8 C9 K1 -171.25(9) 6 . . . ? C12 C8 C9 K1 -110.0(3) . . . 6 ? K1 C8 C9 K1 171.25(9) . . . 6 ? O1 K1 C9 C10 83.6(3) . . . . ? C8 K1 C9 C10 121.9(3) . . . . ? C2 K1 C9 C10 -151.0(2) . . . . ? C8 K1 C9 C10 -30.4(3) 6_556 . . . ? C3 K1 C9 C10 -131.4(2) . . . . ? C1 K1 C9 C10 -177.4(2) . . . . ? C4 K1 C9 C10 -137.6(3) . . . . ? C12 K1 C9 C10 92.2(2) . . . . ? C11 K1 C9 C10 29.6(2) . . . . ? C5 K1 C9 C10 -179.9(3) 7_556 . . . ? O1 K1 C9 C8 -38.3(3) . . . . ? C2 K1 C9 C8 87.1(2) . . . . ? C8 K1 C9 C8 -152.3(2) 6_556 . . . ? C3 K1 C9 C8 106.7(2) . . . . ? C10 K1 C9 C8 -121.9(3) . . . . ? C1 K1 C9 C8 60.6(2) . . . . ? C4 K1 C9 C8 100.5(2) . . . . ? C12 K1 C9 C8 -29.74(16) . . . . ? C11 K1 C9 C8 -92.3(2) . . . . ? C5 K1 C9 C8 58.1(2) 7_556 . . . ? O1 K1 C9 K1 -50.1(2) . . . 6 ? C8 K1 C9 K1 -11.79(12) . . . 6 ? C2 K1 C9 K1 75.3(2) . . . 6 ? C8 K1 C9 K1 -164.08(17) 6_556 . . 6 ? C3 K1 C9 K1 94.91(19) . . . 6 ? C10 K1 C9 K1 -133.7(3) . . . 6 ? C1 K1 C9 K1 48.8(2) . . . 6 ? C4 K1 C9 K1 88.72(19) . . . 6 ? C12 K1 C9 K1 -41.53(14) . . . 6 ? C11 K1 C9 K1 -104.1(2) . . . 6 ? C5 K1 C9 K1 46.35(19) 7_556 . . 6 ? C8 C9 C10 C11 -0.6(5) . . . . ? K1 C9 C10 C11 -75.4(3) . . . . ? K1 C9 C10 C11 71.2(4) 6 . . . ? C8 C9 C10 K1 74.7(3) . . . . ? K1 C9 C10 K1 146.6(3) 6 . . . ? O1 K1 C10 C9 -113.0(3) . . . . ? C8 K1 C10 C9 -32.2(2) . . . . ? C2 K1 C10 C9 43.3(3) . . . . ? C8 K1 C10 C9 153.3(3) 6_556 . . . ? C3 K1 C10 C9 57.1(3) . . . . ? C1 K1 C10 C9 3.5(3) . . . . ? C4 K1 C10 C9 42.5(3) . . . . ? C12 K1 C10 C9 -64.8(2) . . . . ? C11 K1 C10 C9 -123.6(3) . . . . ? C5 K1 C10 C9 0.1(3) 7_556 . . . ? O1 K1 C10 C11 10.6(3) . . . . ? C9 K1 C10 C11 123.6(3) . . . . ? C8 K1 C10 C11 91.4(2) . . . . ? C2 K1 C10 C11 166.92(19) . . . . ? C8 K1 C10 C11 -83.1(2) 6_556 . . . ? C3 K1 C10 C11 -179.25(19) . . . . ? C1 K1 C10 C11 127.2(2) . . . . ? C4 K1 C10 C11 166.1(2) . . . . ? C12 K1 C10 C11 58.83(19) . . . . ? C5 K1 C10 C11 123.7(2) 7_556 . . . ? C9 C10 C11 C12 -0.8(5) . . . 5_656 ? K1 C10 C11 C12 -66.9(3) . . . 5_656 ? C9 C10 C11 K1 66.1(3) . . . . ? O1 K1 C11 C10 -170.8(2) . . . . ? C9 K1 C11 C10 -31.4(2) . . . . ? C8 K1 C11 C10 -66.6(2) . . . . ? C2 K1 C11 C10 -33.5(5) . . . . ? C8 K1 C11 C10 98.5(2) 6_556 . . . ? C3 K1 C11 C10 1.1(3) . . . . ? C1 K1 C11 C10 -82.5(3) . . . . ? C4 K1 C11 C10 -16.3(3) . . . . ? C12 K1 C11 C10 -99.3(2) . . . . ? C5 K1 C11 C10 -68.3(2) 7_556 . . . ? O1 K1 C11 C12 -42.62(17) . . . 5_656 ? C9 K1 C11 C12 96.8(2) . . . 5_656 ? C8 K1 C11 C12 61.59(17) . . . 5_656 ? C2 K1 C11 C12 94.7(4) . . . 5_656 ? C8 K1 C11 C12 -133.32(17) 6_556 . . 5_656 ? C3 K1 C11 C12 129.29(18) . . . 5_656 ? C10 K1 C11 C12 128.2(3) . . . 5_656 ? C1 K1 C11 C12 45.7(3) . . . 5_656 ? C4 K1 C11 C12 111.84(18) . . . 5_656 ? C12 K1 C11 C12 28.84(17) . . . 5_656 ? C5 K1 C11 C12 59.9(2) 7_556 . . 5_656 ? C9 C8 C12 C11 178.6(3) . . . 5_656 ? K1 C8 C12 C11 -111.1(2) . . . 5_656 ? K1 C8 C12 C11 72.0(3) 6 . . 5_656 ? C9 C8 C12 C12 -1.7(4) . . . 5_656 ? K1 C8 C12 C12 68.7(3) . . . 5_656 ? K1 C8 C12 C12 -108.3(3) 6 . . 5_656 ? C9 C8 C12 K1 -70.3(2) . . . . ? K1 C8 C12 K1 -176.94(16) 6 . . . ? C9 C8 C12 K1 85.3(3) . . . 5_656 ? K1 C8 C12 K1 155.62(12) . . . 5_656 ? K1 C8 C12 K1 -21.3(2) 6 . . 5_656 ? O1 K1 C12 C8 -155.19(18) . . . . ? C9 K1 C12 C8 31.70(19) . . . . ? C2 K1 C12 C8 -66.5(2) . . . . ? C8 K1 C12 C8 120.63(13) 6_556 . . . ? C3 K1 C12 C8 -32.5(2) . . . . ? C10 K1 C12 C8 65.2(2) . . . . ? C1 K1 C12 C8 -74.21(19) . . . . ? C4 K1 C12 C8 -21.24(19) . . . . ? C11 K1 C12 C8 96.4(2) . . . . ? C5 K1 C12 C8 -58.50(18) 7_556 . . . ? O1 K1 C12 C11 -38.0(2) . . . 5_656 ? C9 K1 C12 C11 148.9(3) . . . 5_656 ? C8 K1 C12 C11 117.2(3) . . . 5_656 ? C2 K1 C12 C11 50.7(3) . . . 5_656 ? C8 K1 C12 C11 -122.2(2) 6_556 . . 5_656 ? C3 K1 C12 C11 84.7(2) . . . 5_656 ? C10 K1 C12 C11 -177.6(2) . . . 5_656 ? C1 K1 C12 C11 43.0(2) . . . 5_656 ? C4 K1 C12 C11 96.0(2) . . . 5_656 ? C11 K1 C12 C11 -146.4(2) . . . 5_656 ? C5 K1 C12 C11 58.7(2) 7_556 . . 5_656 ? O1 K1 C12 C12 80.4(2) . . . 5_656 ? C9 K1 C12 C12 -92.7(2) . . . 5_656 ? C8 K1 C12 C12 -124.4(3) . . . 5_656 ? C2 K1 C12 C12 169.08(19) . . . 5_656 ? C8 K1 C12 C12 -3.8(3) 6_556 . . 5_656 ? C3 K1 C12 C12 -156.9(2) . . . 5_656 ? C10 K1 C12 C12 -59.2(2) . . . 5_656 ? C1 K1 C12 C12 161.4(2) . . . 5_656 ? C4 K1 C12 C12 -145.6(2) . . . 5_656 ? C11 K1 C12 C12 -27.99(19) . . . 5_656 ? C5 K1 C12 C12 177.1(2) 7_556 . . 5_656 ? O1 K1 C12 K1 80.4(2) . . . 5_656 ? C9 K1 C12 K1 -92.7(2) . . . 5_656 ? C8 K1 C12 K1 -124.4(3) . . . 5_656 ? C2 K1 C12 K1 169.08(19) . . . 5_656 ? C8 K1 C12 K1 -3.8(3) 6_556 . . 5_656 ? C3 K1 C12 K1 -156.9(2) . . . 5_656 ? C10 K1 C12 K1 -59.2(2) . . . 5_656 ? C1 K1 C12 K1 161.4(2) . . . 5_656 ? C4 K1 C12 K1 -145.6(2) . . . 5_656 ? C11 K1 C12 K1 -27.99(19) . . . 5_656 ? C5 K1 C12 K1 177.1(2) 7_556 . . 5_656 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.162 _refine_diff_density_min -0.156 _refine_diff_density_rms 0.035 _publ_section_references ; Bruker (1998a). SAINTPlus. Data Reduction and Correction Program v. 6.01, Bruker AXS, Madison, Wisconsin, USA. Bruker (1998b). SMART. Bruker Molecular Analysis Research Tool, v. 5.059. Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (1998b). SHELXTL v. 5.10, Structure Determination Software Suite, Bruker AXS, Madison, Wisconsin, USA. ;