data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H25 F3 Ge N2 O8 S W' _chemical_formula_weight 887.02 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ge' 'Ge' 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 16.9698(18) _cell_length_b 19.859(2) _cell_length_c 9.5866(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3230.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 5519 _cell_measurement_theta_min 2.440 _cell_measurement_theta_max 26.399 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 4.621 _exptl_absorpt_correction_type 'semi-empirical' _exptl_absorpt_correction_T_min 0.671507 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Bruker-AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(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 CCD 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 17367 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0222 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 26.40 _reflns_number_total 3405 _reflns_number_gt 3001 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0269P)^2^+2.7675P] 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 3405 _refine_ls_number_parameters 356 _refine_ls_number_restraints 366 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0216 _refine_ls_wR_factor_ref 0.0539 _refine_ls_wR_factor_gt 0.0507 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.115 _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 Ge1 Ge 0.32782(3) 0.7500 0.49214(5) 0.02637(10) Uani 1 2 d S . . N1 N 0.40295(15) 0.67983(12) 0.5020(3) 0.0303(5) Uani 1 1 d . . . C1 C 0.47921(19) 0.68719(17) 0.4674(3) 0.0355(7) Uani 1 1 d . . . C2 C 0.5127(3) 0.7500 0.4417(5) 0.0408(11) Uani 1 2 d S . . H2 H 0.5640 0.7500 0.4023 0.049 Uiso 1 2 calc SR . . C3 C 0.5312(2) 0.62625(19) 0.4552(4) 0.0509(10) Uani 1 1 d . . . H3A H 0.5402 0.6072 0.5481 0.076 Uiso 1 1 calc R . . H3B H 0.5817 0.6392 0.4137 0.076 Uiso 1 1 calc R . . H3C H 0.5055 0.5926 0.3959 0.076 Uiso 1 1 calc R . . C4 C 0.37343(18) 0.61436(14) 0.5422(3) 0.0296(6) Uani 1 1 d . . . C5 C 0.3240(2) 0.57963(17) 0.4535(4) 0.0396(8) Uani 1 1 d . . . H5 H 0.3102 0.5982 0.3655 0.048 Uiso 1 1 calc R . . C6 C 0.2946(2) 0.51725(17) 0.4935(4) 0.0473(9) Uani 1 1 d . . . H6 H 0.2603 0.4933 0.4331 0.057 Uiso 1 1 calc R A . C7 C 0.3152(2) 0.49002(17) 0.6209(4) 0.0434(8) Uani 1 1 d . . . H7 H 0.2956 0.4471 0.6475 0.052 Uiso 1 1 calc R . . C8 C 0.3641(2) 0.52516(17) 0.7092(4) 0.0408(8) Uani 1 1 d . . . H8 H 0.3784 0.5063 0.7967 0.049 Uiso 1 1 calc R A . C9 C 0.39264(18) 0.58778(15) 0.6714(3) 0.0349(7) Uani 1 1 d . . . H9 H 0.4252 0.6124 0.7337 0.042 Uiso 1 1 calc R . . W1 W 0.187363(10) 0.7500 0.585864(18) 0.02763(7) Uani 1 2 d S . . C10 C 0.2118(2) 0.67708(16) 0.7301(4) 0.0363(7) Uani 1 1 d . . . O1 O 0.22109(18) 0.63659(13) 0.8120(3) 0.0582(7) Uani 1 1 d . . . C11 C 0.1595(2) 0.6796(2) 0.4395(4) 0.0439(8) Uani 1 1 d . . . O2 O 0.14313(19) 0.64119(16) 0.3567(3) 0.0695(9) Uani 1 1 d . . . C12 C 0.0772(3) 0.7500 0.6583(5) 0.0380(10) Uani 1 2 d S . . O3 O 0.0145(2) 0.7500 0.7017(4) 0.0682(13) Uani 1 2 d S . . S1 S 0.29251(11) 0.73281(9) 0.15684(19) 0.0360(6) Uani 0.40 1 d PDU A -1 O4 O 0.3281(6) 0.7644(5) 0.2810(7) 0.032(2) Uani 0.40 1 d PDU A -1 O5 O 0.2901(6) 0.6614(3) 0.1644(7) 0.067(2) Uani 0.40 1 d PDU A -1 O6 O 0.2239(4) 0.7676(7) 0.1116(8) 0.076(5) Uani 0.40 1 d PDU A -1 C13 C 0.3688(4) 0.7504(7) 0.0273(6) 0.0374(13) Uani 0.80 2 d SPDU A -1 F1 F 0.4369(3) 0.7720(3) 0.0708(6) 0.057(2) Uani 0.40 1 d PDU A -1 F2 F 0.3755(5) 0.6859(3) 0.0029(8) 0.0723(18) Uani 0.40 1 d PDU A -1 F3 F 0.3527(6) 0.7802(7) -0.0911(7) 0.070(3) Uani 0.40 1 d PDU A -1 S1' S 0.3734(6) 0.7393(8) 0.1744(9) 0.061(4) Uani 0.10 1 d PDU A -2 O4' O 0.335(2) 0.756(3) 0.304(2) 0.045(8) Uani 0.10 1 d PDU A -2 O5' O 0.4421(13) 0.7797(18) 0.147(4) 0.101(12) Uani 0.10 1 d PDU A -2 O6' O 0.378(3) 0.6695(11) 0.141(4) 0.131(12) Uani 0.10 1 d PDU A -2 C13' C 0.3071(13) 0.7748(13) 0.043(2) 0.062(7) Uani 0.10 1 d PDU A -2 F1' F 0.2367(13) 0.750(3) 0.058(3) 0.097(10) Uani 0.20 2 d SPDU A -2 F2' F 0.335(2) 0.762(3) -0.081(2) 0.079(13) Uani 0.10 1 d PDU A -2 F3' F 0.304(3) 0.8401(13) 0.062(4) 0.130(15) Uani 0.10 1 d PDU A -2 C14 C -0.0292(4) 0.4858(4) 0.4447(8) 0.0458(17) Uani 0.50 1 d PDU B -1 C15 C 0.0078(17) 0.4342(7) 0.515(3) 0.044(3) Uani 0.50 1 d PDU B -1 H15 H -0.0053 0.3889 0.4937 0.053 Uiso 0.50 1 calc PR B -1 C16 C 0.0645(5) 0.4479(5) 0.6174(9) 0.062(2) Uani 0.50 1 d PDU B -1 H16 H 0.0922 0.4120 0.6608 0.075 Uiso 0.50 1 calc PR B -1 C17 C 0.0798(16) 0.5124(7) 0.654(3) 0.076(4) Uani 0.50 1 d PDU B -1 H17 H 0.1169 0.5213 0.7264 0.091 Uiso 0.50 1 calc PR B -1 C18 C 0.0434(6) 0.5637(5) 0.5909(11) 0.070(3) Uani 0.50 1 d PDU B -1 H18 H 0.0562 0.6088 0.6154 0.084 Uiso 0.50 1 calc PR B -1 C19 C -0.014(2) 0.5511(7) 0.488(4) 0.061(4) Uani 0.50 1 d PDU B -1 H19 H -0.0424 0.5875 0.4473 0.073 Uiso 0.50 1 calc PR B -1 C20 C -0.0885(15) 0.4709(8) 0.333(2) 0.072(4) Uani 0.50 1 d PDU B -1 H20A H -0.0631 0.4742 0.2410 0.108 Uiso 0.50 1 calc PR B -1 H20B H -0.1318 0.5034 0.3381 0.108 Uiso 0.50 1 calc PR B -1 H20C H -0.1093 0.4253 0.3455 0.108 Uiso 0.50 1 calc PR B -1 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 Ge1 0.0266(2) 0.0215(2) 0.0311(2) 0.000 0.00608(18) 0.000 N1 0.0312(13) 0.0239(12) 0.0358(14) 0.0005(10) 0.0055(11) 0.0032(10) C1 0.0341(17) 0.0365(18) 0.0360(17) -0.0013(14) 0.0081(14) 0.0076(14) C2 0.031(2) 0.042(3) 0.049(3) 0.000 0.016(2) 0.000 C3 0.041(2) 0.043(2) 0.069(2) 0.0033(18) 0.0163(19) 0.0144(17) C4 0.0317(15) 0.0222(14) 0.0348(16) -0.0006(12) 0.0051(13) 0.0057(12) C5 0.052(2) 0.0310(17) 0.0362(17) -0.0009(14) -0.0055(15) 0.0042(15) C6 0.050(2) 0.0320(17) 0.059(2) -0.0073(16) -0.0111(18) -0.0018(16) C7 0.0390(19) 0.0273(16) 0.064(2) 0.0076(15) 0.0059(17) 0.0027(14) C8 0.0404(18) 0.0368(17) 0.0453(19) 0.0124(14) 0.0006(15) 0.0077(15) C9 0.0335(16) 0.0339(16) 0.0373(17) 0.0019(14) -0.0036(14) 0.0024(13) W1 0.02583(10) 0.02630(10) 0.03076(10) 0.000 0.00456(7) 0.000 C10 0.0371(17) 0.0291(15) 0.0426(18) 0.0009(14) 0.0065(15) -0.0014(13) O1 0.0692(18) 0.0441(15) 0.0614(17) 0.0182(13) 0.0122(15) 0.0058(14) C11 0.0402(19) 0.052(2) 0.0391(18) -0.0077(16) 0.0098(15) -0.0120(17) O2 0.075(2) 0.078(2) 0.0554(17) -0.0278(16) 0.0094(16) -0.0254(18) C12 0.032(2) 0.050(3) 0.031(2) 0.000 0.001(2) 0.000 O3 0.033(2) 0.117(4) 0.055(3) 0.000 0.0101(18) 0.000 S1 0.0290(8) 0.055(2) 0.0238(8) 0.0028(8) -0.0005(7) -0.0165(8) O4 0.039(4) 0.038(6) 0.021(3) 0.003(3) 0.001(3) -0.003(3) O5 0.114(6) 0.055(4) 0.034(3) 0.001(3) -0.007(4) -0.046(4) O6 0.029(3) 0.150(13) 0.048(5) 0.014(6) -0.001(3) 0.015(5) C13 0.036(3) 0.050(3) 0.026(3) 0.005(10) 0.003(2) 0.003(10) F1 0.037(3) 0.093(6) 0.042(3) 0.001(3) 0.007(2) -0.010(3) F2 0.089(5) 0.061(4) 0.067(5) -0.021(3) 0.013(4) 0.022(4) F3 0.070(6) 0.111(7) 0.030(3) 0.021(4) 0.009(3) 0.032(6) S1' 0.061(4) 0.075(11) 0.046(4) 0.013(6) 0.003(4) 0.031(7) O4' 0.047(13) 0.06(2) 0.027(8) -0.017(15) -0.024(8) -0.02(2) O5' 0.029(11) 0.18(3) 0.10(3) 0.05(3) -0.009(13) 0.012(14) O6' 0.20(3) 0.080(15) 0.11(3) -0.015(18) 0.02(3) 0.074(17) C13' 0.059(13) 0.084(14) 0.041(10) 0.005(13) -0.017(11) -0.004(14) F1' 0.048(10) 0.18(3) 0.061(18) 0.01(5) 0.009(9) 0.00(2) F2' 0.051(15) 0.14(4) 0.050(10) 0.034(18) 0.009(9) 0.01(3) F3' 0.20(4) 0.075(14) 0.11(2) 0.005(16) -0.11(3) 0.032(17) C14 0.039(4) 0.052(4) 0.047(4) 0.002(3) 0.016(3) -0.003(3) C15 0.046(7) 0.034(5) 0.052(6) -0.001(6) 0.010(5) -0.008(6) C16 0.052(5) 0.069(5) 0.065(5) -0.008(4) -0.001(4) 0.010(4) C17 0.047(7) 0.096(7) 0.084(9) -0.037(7) 0.008(6) -0.018(6) C18 0.071(6) 0.052(5) 0.086(7) -0.029(5) 0.044(5) -0.030(4) C19 0.063(9) 0.037(6) 0.083(9) 0.009(7) 0.033(6) -0.008(7) C20 0.051(8) 0.114(10) 0.052(7) 0.011(8) -0.003(5) 0.003(10) _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 Ge1 O4' 1.81(2) 7_575 ? Ge1 O4' 1.81(2) . ? Ge1 N1 1.891(2) 7_575 ? Ge1 N1 1.891(2) . ? Ge1 O4 2.044(7) 7_575 ? Ge1 O4 2.044(7) . ? Ge1 W1 2.5473(5) . ? N1 C1 1.344(4) . ? N1 C4 1.446(4) . ? C1 C2 1.392(4) . ? C1 C3 1.502(4) . ? C2 C1 1.392(4) 7_575 ? C4 C5 1.380(5) . ? C4 C9 1.385(4) . ? C5 C6 1.390(5) . ? C6 C7 1.380(5) . ? C7 C8 1.376(5) . ? C8 C9 1.383(4) . ? W1 C12 1.995(5) . ? W1 C11 2.036(4) . ? W1 C11 2.036(4) 7_575 ? W1 C10 2.044(3) 7_575 ? W1 C10 2.044(3) . ? C10 O1 1.135(4) . ? C11 O2 1.135(4) . ? C12 O3 1.142(6) . ? S1 O6 1.421(9) . ? S1 O5 1.421(7) . ? S1 O4 1.475(9) . ? S1 C13 1.828(6) . ? C13 F1 1.301(8) . ? C13 F2 1.306(14) . ? C13 F3 1.308(10) . ? S1' O6' 1.426(15) . ? S1' O5' 1.438(15) . ? S1' O4' 1.440(16) . ? S1' C13' 1.830(18) . ? C13' F1' 1.302(16) . ? C13' F2' 1.306(16) . ? C13' F3' 1.310(16) . ? C14 C15 1.377(17) . ? C14 C19 1.383(16) . ? C14 C20 1.502(18) . ? C15 C16 1.40(2) . ? C16 C17 1.354(15) . ? C17 C18 1.340(17) . ? C18 C19 1.41(3) . ? 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 O4' Ge1 O4' 7(3) 7_575 . ? O4' Ge1 N1 92.9(15) 7_575 7_575 ? O4' Ge1 N1 87.8(16) . 7_575 ? O4' Ge1 N1 87.8(16) 7_575 . ? O4' Ge1 N1 92.9(15) . . ? N1 Ge1 N1 94.93(16) 7_575 . ? O4' Ge1 O4 5.8(17) 7_575 7_575 ? O4' Ge1 O4 12.1(16) . 7_575 ? N1 Ge1 O4 98.7(3) 7_575 7_575 ? N1 Ge1 O4 86.8(3) . 7_575 ? O4' Ge1 O4 12.1(16) 7_575 . ? O4' Ge1 O4 5.8(17) . . ? N1 Ge1 O4 86.8(3) 7_575 . ? N1 Ge1 O4 98.7(3) . . ? O4 Ge1 O4 16.1(6) 7_575 . ? O4' Ge1 W1 114.3(12) 7_575 . ? O4' Ge1 W1 114.3(12) . . ? N1 Ge1 W1 127.82(8) 7_575 . ? N1 Ge1 W1 127.82(8) . . ? O4 Ge1 W1 110.6(3) 7_575 . ? O4 Ge1 W1 110.6(3) . . ? C1 N1 C4 119.8(3) . . ? C1 N1 Ge1 123.8(2) . . ? C4 N1 Ge1 116.26(19) . . ? N1 C1 C2 122.2(3) . . ? N1 C1 C3 119.8(3) . . ? C2 C1 C3 118.0(3) . . ? C1 C2 C1 127.3(4) . 7_575 ? C5 C4 C9 120.3(3) . . ? C5 C4 N1 119.7(3) . . ? C9 C4 N1 120.0(3) . . ? C4 C5 C6 119.5(3) . . ? C7 C6 C5 120.2(3) . . ? C8 C7 C6 119.9(3) . . ? C7 C8 C9 120.4(3) . . ? C8 C9 C4 119.7(3) . . ? C12 W1 C11 91.28(14) . . ? C12 W1 C11 91.28(14) . 7_575 ? C11 W1 C11 86.8(2) . 7_575 ? C12 W1 C10 87.40(13) . 7_575 ? C11 W1 C10 177.79(15) . 7_575 ? C11 W1 C10 91.50(15) 7_575 7_575 ? C12 W1 C10 87.40(13) . . ? C11 W1 C10 91.50(15) . . ? C11 W1 C10 177.79(15) 7_575 . ? C10 W1 C10 90.21(18) 7_575 . ? C12 W1 Ge1 179.71(13) . . ? C11 W1 Ge1 88.51(10) . . ? C11 W1 Ge1 88.51(10) 7_575 . ? C10 W1 Ge1 92.80(9) 7_575 . ? C10 W1 Ge1 92.80(9) . . ? O1 C10 W1 176.3(3) . . ? O2 C11 W1 178.7(4) . . ? O3 C12 W1 179.0(4) . . ? O6 S1 O5 118.5(7) . . ? O6 S1 O4 112.0(6) . . ? O5 S1 O4 113.3(5) . . ? O6 S1 C13 106.2(5) . . ? O5 S1 C13 104.2(6) . . ? O4 S1 C13 100.2(4) . . ? S1 O4 Ge1 137.6(6) . . ? F1 C13 F2 107.6(8) . . ? F1 C13 F3 108.3(9) . . ? F2 C13 F3 107.8(9) . . ? F1 C13 S1 118.3(4) . . ? F2 C13 S1 89.8(6) . . ? F3 C13 S1 121.9(6) . . ? O6' S1' O5' 116.9(19) . . ? O6' S1' O4' 116(2) . . ? O5' S1' O4' 113.7(19) . . ? O6' S1' C13' 104.9(16) . . ? O5' S1' C13' 99.1(13) . . ? O4' S1' C13' 103.1(17) . . ? S1' O4' Ge1 151(3) . . ? F1' C13' F2' 111(2) . . ? F1' C13' F3' 109(2) . . ? F2' C13' F3' 110(2) . . ? F1' C13' S1' 109.8(19) . . ? F2' C13' S1' 109(2) . . ? F3' C13' S1' 107.9(16) . . ? C15 C14 C19 117.9(19) . . ? C15 C14 C20 120.5(11) . . ? C19 C14 C20 121.4(14) . . ? C14 C15 C16 120.8(12) . . ? C17 C16 C15 119.9(12) . . ? C18 C17 C16 120.8(16) . . ? C17 C18 C19 120.2(11) . . ? C14 C19 C18 120.2(16) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.713 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.085 #===END