data_zs38 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C23 H32 B F4 N5 O S2 Zn' _chemical_formula_weight 610.84 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monclinic B unique _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.780(2) _cell_length_b 13.386(2) _cell_length_c 15.197(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.05 _cell_angle_gamma 90.00 _cell_volume 2802.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 24 _cell_measurement_theta_max 25 _exptl_crystal_description block _exptl_crystal_colour clear _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method n/a _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 1.078 _exptl_absorpt_correction_type PSI Scans _exptl_absorpt_correction_T_min 0.848 _exptl_absorpt_correction_T_max 0.927 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device P4 _diffrn_measurement_method ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time n/a _diffrn_standards_decay_% none _diffrn_reflns_number 5051 _diffrn_reflns_av_R_equivalents 0.0722 _diffrn_reflns_av_sigmaI/netI 0.1774 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4845 _reflns_number_observed 2070 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 5 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+4.5576P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef n/a _refine_ls_number_reflns 4840 _refine_ls_number_parameters 362 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2045 _refine_ls_R_factor_obs 0.0748 _refine_ls_wR_factor_all 0.1766 _refine_ls_wR_factor_obs 0.1156 _refine_ls_goodness_of_fit_all 1.031 _refine_ls_goodness_of_fit_obs 1.201 _refine_ls_restrained_S_all 1.142 _refine_ls_restrained_S_obs 1.201 _refine_ls_shift/esd_max 0.082 _refine_ls_shift/esd_mean 0.006 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Zn1 Zn 0.26618(7) 0.12895(9) 0.15109(6) 0.0454(3) Uani 1 d . . N1 N 0.3850(4) 0.1595(5) 0.0768(4) 0.042(2) Uani 1 d . . N2 N 0.3881(4) 0.1280(5) -0.0097(4) 0.040(2) Uani 1 d . . N3 N 0.2209(4) 0.0195(5) 0.0659(4) 0.040(2) Uani 1 d . . N4 N 0.2502(4) 0.0192(5) -0.0206(4) 0.038(2) Uani 1 d . . N5 N 0.2743(6) 0.0526(7) 0.3814(5) 0.078(3) Uani 1 d . . H5A H 0.2922(6) 0.0670(7) 0.4372(5) 0.080 Uiso 1 d R . O1 O 0.3330(4) 0.0329(5) 0.2433(4) 0.061(2) Uani 1 d . . S1 S 0.1827(2) 0.2528(2) 0.0246(2) 0.0586(7) Uani 1 d . . S2 S 0.1892(2) 0.2194(2) 0.2536(2) 0.0618(8) Uani 1 d . . C1 C 0.5058(6) 0.1080(7) -0.1330(5) 0.061(3) Uani 1 d . . H1A H 0.4487(6) 0.0842(7) -0.1634(5) 0.080 Uiso 1 d R . H1B H 0.5316(6) 0.1644(7) -0.1638(5) 0.080 Uiso 1 d R . H1C H 0.5536(6) 0.0558(7) -0.1304(5) 0.080 Uiso 1 d R . C2 C 0.4784(6) 0.1393(7) -0.0422(5) 0.044(2) Uani 1 d . . C3 C 0.5348(6) 0.1771(6) 0.0244(5) 0.051(2) Uani 1 d . . H3A H 0.6026(6) 0.1932(6) 0.0222(5) 0.080 Uiso 1 d R . C4 C 0.4746(6) 0.1883(7) 0.0965(5) 0.047(2) Uani 1 d . . C5 C 0.5015(6) 0.2244(8) 0.1877(5) 0.070(3) Uani 1 d . . H5B H 0.4458(6) 0.2247(8) 0.2247(5) 0.080 Uiso 1 d R . H5C H 0.5499(6) 0.1804(8) 0.2120(5) 0.080 Uiso 1 d R . H5D H 0.5274(6) 0.2908(8) 0.1840(5) 0.080 Uiso 1 d R . C6 C 0.2473(7) -0.0898(7) -0.1545(6) 0.071(3) Uani 1 d . . H6A H 0.2802(7) -0.0338(7) -0.1798(6) 0.080 Uiso 1 d R . H6B H 0.2884(7) -0.1476(7) -0.1566(6) 0.080 Uiso 1 d R . H6C H 0.1884(7) -0.1026(7) -0.1872(6) 0.080 Uiso 1 d R . C7 C 0.2259(6) -0.0684(7) -0.0605(5) 0.043(2) Uani 1 d . . C8 C 0.1810(6) -0.1252(7) -0.0002(5) 0.054(2) Uani 1 d . . H8A H 0.1551(6) -0.1911(7) -0.0091(5) 0.080 Uiso 1 d R . C9 C 0.1784(5) -0.0690(7) 0.0771(5) 0.040(2) Uani 1 d . . C10 C 0.1332(6) -0.0961(6) 0.1631(5) 0.058(3) Uani 1 d . . H10A H 0.1434(6) -0.0427(6) 0.2045(5) 0.080 Uiso 1 d R . H10B H 0.0649(6) -0.1068(6) 0.1542(5) 0.080 Uiso 1 d R . H10C H 0.1627(6) -0.1561(6) 0.1856(5) 0.080 Uiso 1 d R . C11 C 0.2980(6) 0.1049(6) -0.0578(5) 0.043(2) Uani 1 d . . H11A H 0.3181(6) 0.0829(6) -0.1147(5) 0.080 Uiso 1 d R . C12 C 0.2328(6) 0.1970(7) -0.0763(5) 0.049(2) Uani 1 d . . C13 C 0.1516(6) 0.1647(8) -0.1402(5) 0.077(4) Uani 1 d . . H13A H 0.1810(6) 0.1360(8) -0.1911(5) 0.080 Uiso 1 d R . H13B H 0.1102(6) 0.1163(8) -0.1134(5) 0.080 Uiso 1 d R . H13C H 0.1140(6) 0.2221(8) -0.1575(5) 0.080 Uiso 1 d R . C14 C 0.2938(7) 0.2780(7) -0.1167(6) 0.073(3) Uani 1 d . . H14A H 0.3221(7) 0.2534(7) -0.1697(6) 0.080 Uiso 1 d R . H14B H 0.2536(7) 0.3347(7) -0.1301(6) 0.080 Uiso 1 d R . H14C H 0.3444(7) 0.2974(7) -0.0759(6) 0.080 Uiso 1 d R . C15 C 0.0631(6) 0.2062(9) 0.0346(6) 0.092(4) Uani 1 d . . H15A H 0.0205(6) 0.2408(9) -0.0057(6) 0.080 Uiso 1 d R . H15B H 0.0626(6) 0.1361(9) 0.0210(6) 0.080 Uiso 1 d R . H15C H 0.0414(6) 0.2160(9) 0.0936(6) 0.080 Uiso 1 d R . C16 C 0.1285(6) 0.1216(7) 0.3059(5) 0.050(2) Uani 1 d . . C17 C 0.0257(7) 0.1107(8) 0.2931(6) 0.061(3) Uani 1 d . . H17A H -0.0058(7) 0.1561(8) 0.2529(6) 0.080 Uiso 1 d R . C18 C -0.0262(8) 0.0404(9) 0.3367(7) 0.075(3) Uani 1 d . . H18A H -0.0954(8) 0.0380(9) 0.3283(7) 0.080 Uiso 1 d R . C19 C 0.0182(9) -0.0253(9) 0.3916(7) 0.083(4) Uani 1 d . . H19A H -0.0191(9) -0.0756(9) 0.4207(7) 0.080 Uiso 1 d R . C20 C 0.1168(8) -0.0200(8) 0.4046(6) 0.072(3) Uani 1 d . . H20A H 0.1482(8) -0.0658(8) 0.4446(6) 0.080 Uiso 1 d R . C21 C 0.1705(7) 0.0512(8) 0.3621(6) 0.064(3) Uani 1 d . . C22 C 0.3458(7) 0.0377(8) 0.3257(6) 0.065(3) Uani 1 d . . C23 C 0.4445(6) 0.0256(10) 0.3642(6) 0.106(5) Uani 1 d . . H23A H 0.4895(6) 0.0146(10) 0.3177(6) 0.080 Uiso 1 d R . H23B H 0.4627(6) 0.0848(10) 0.3962(6) 0.080 Uiso 1 d R . H23C H 0.4454(6) -0.0307(10) 0.4033(6) 0.080 Uiso 1 d R . B1 B 0.3068(9) 0.1056(14) 0.6296(11) 0.071(4) Uani 1 d . . F3 F 0.3533(17) 0.0967(37) 0.5575(9) 0.113(14) Uani 0.53(4) d P . F1 F 0.3055(30) 0.0242(35) 0.6716(43) 0.237(29) Uani 0.53(4) d P . F2 F 0.2202(5) 0.1512(6) 0.6214(6) 0.150(3) Uani 1 d . . F4 F 0.3607(25) 0.1690(30) 0.6779(29) 0.158(17) Uani 0.53(4) d P . F3' F 0.2989(37) 0.0261(25) 0.5744(22) 0.159(15) Uani 0.47(4) d P . F4' F 0.3741(17) 0.1672(27) 0.6043(46) 0.165(24) Uani 0.47(4) d P . F1' F 0.3266(23) 0.0697(41) 0.7081(14) 0.124(18) Uani 0.47(4) d P . 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 Zn1 0.0388(5) 0.0629(7) 0.0348(5) -0.0072(6) 0.0052(4) 0.0022(6) N1 0.026(4) 0.071(6) 0.030(4) -0.002(4) -0.001(3) -0.005(4) N2 0.033(4) 0.049(5) 0.037(4) 0.001(4) 0.003(3) -0.011(4) N3 0.040(4) 0.047(5) 0.033(4) -0.004(4) -0.005(3) 0.000(4) N4 0.037(4) 0.048(5) 0.030(4) -0.003(4) 0.004(3) -0.002(4) N5 0.072(6) 0.134(8) 0.029(4) -0.015(5) -0.005(4) 0.018(6) O1 0.063(4) 0.087(5) 0.035(4) 0.003(3) 0.007(3) 0.025(4) S1 0.0532(15) 0.068(2) 0.0548(15) 0.0042(14) 0.0068(12) 0.0136(14) S2 0.065(2) 0.065(2) 0.056(2) -0.0118(14) 0.0184(13) 0.0065(15) C1 0.061(6) 0.073(8) 0.050(5) -0.004(5) 0.028(5) 0.000(6) C2 0.044(5) 0.051(6) 0.039(5) 0.010(5) 0.011(4) 0.002(5) C3 0.038(5) 0.061(7) 0.055(6) -0.007(5) 0.003(5) -0.002(5) C4 0.042(5) 0.051(6) 0.047(5) -0.003(5) -0.004(4) -0.005(5) C5 0.055(6) 0.102(9) 0.053(6) -0.022(6) -0.002(5) -0.015(6) C6 0.081(7) 0.072(7) 0.059(6) -0.017(6) 0.000(5) -0.014(6) C7 0.045(5) 0.048(6) 0.036(5) -0.008(5) -0.001(4) 0.000(5) C8 0.053(5) 0.047(6) 0.061(6) -0.003(6) 0.004(5) -0.015(6) C9 0.034(5) 0.041(6) 0.044(5) 0.001(5) 0.006(4) -0.004(4) C10 0.067(6) 0.053(7) 0.057(6) -0.004(5) 0.026(5) -0.012(5) C11 0.049(5) 0.051(7) 0.028(4) 0.002(4) 0.004(4) -0.004(5) C12 0.045(5) 0.061(7) 0.040(5) 0.011(5) -0.005(4) -0.003(5) C13 0.066(7) 0.120(11) 0.045(6) -0.004(6) -0.016(5) 0.023(7) C14 0.090(8) 0.060(7) 0.068(7) 0.021(6) 0.028(6) 0.026(6) C15 0.053(6) 0.137(11) 0.086(8) -0.001(8) -0.005(6) 0.021(7) C16 0.048(6) 0.066(7) 0.035(5) -0.015(5) 0.007(4) 0.003(6) C17 0.052(6) 0.066(8) 0.064(6) -0.007(6) 0.008(5) 0.020(6) C18 0.058(7) 0.095(10) 0.072(8) -0.013(7) 0.022(6) -0.003(7) C19 0.087(10) 0.092(10) 0.071(8) -0.004(7) 0.045(7) 0.005(8) C20 0.086(8) 0.089(9) 0.043(6) 0.014(6) 0.026(6) 0.013(7) C21 0.063(7) 0.090(9) 0.038(6) -0.012(6) 0.016(5) 0.011(7) C22 0.063(7) 0.094(9) 0.037(6) -0.001(6) 0.005(5) 0.008(6) C23 0.055(7) 0.206(14) 0.056(6) 0.012(8) -0.009(5) 0.043(8) B1 0.042(7) 0.093(14) 0.080(11) 0.004(11) 0.011(7) -0.009(8) F3 0.108(16) 0.187(38) 0.045(8) -0.020(15) 0.016(8) 0.011(18) F1 0.269(35) 0.155(30) 0.289(67) 0.139(38) 0.062(39) -0.048(23) F2 0.086(5) 0.177(9) 0.188(8) -0.010(7) 0.007(5) 0.033(5) F4 0.152(24) 0.176(34) 0.145(25) -0.072(27) -0.047(21) 0.024(21) F3' 0.287(38) 0.098(19) 0.090(21) -0.049(16) -0.025(21) -0.017(21) F4' 0.090(15) 0.098(28) 0.310(62) 0.106(33) 0.042(34) -0.021(17) F1' 0.124(18) 0.214(51) 0.033(10) 0.041(15) 0.005(9) 0.038(26) _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 Zn1 N3 2.045(7) . ? Zn1 N1 2.047(6) . ? Zn1 O1 2.102(6) . ? Zn1 S2 2.254(2) . ? Zn1 S1 2.773(3) . ? N1 C4 1.323(9) . ? N1 N2 1.382(8) . ? N2 C2 1.355(8) . ? N2 C11 1.462(9) . ? N3 C9 1.333(9) . ? N3 N4 1.382(8) . ? N4 C7 1.360(9) . ? N4 C11 1.443(9) . ? N5 C22 1.326(10) . ? N5 C21 1.455(11) . ? O1 C22 1.263(9) . ? S1 C15 1.772(9) . ? S1 C12 1.851(8) . ? S2 C16 1.752(9) . ? C1 C2 1.496(10) . ? C2 C3 1.362(10) . ? C3 C4 1.394(10) . ? C4 C5 1.507(10) . ? C6 C7 1.491(10) . ? C7 C8 1.351(10) . ? C8 C9 1.397(11) . ? C9 C10 1.502(10) . ? C11 C12 1.548(11) . ? C12 C14 1.509(11) . ? C12 C13 1.529(11) . ? C16 C21 1.391(12) . ? C16 C17 1.434(11) . ? C17 C18 1.362(12) . ? C18 C19 1.350(13) . ? C19 C20 1.372(13) . ? C20 C21 1.376(13) . ? C22 C23 1.479(11) . ? B1 F3 1.28(2) . ? B1 F1' 1.31(3) . ? B1 F1 1.26(3) . ? B1 F4' 1.30(2) . ? B1 F2 1.344(14) . ? B1 F3' 1.36(2) . ? B1 F4 1.34(3) . ? F3 F4' 1.21(4) . ? F3 F3' 1.24(3) . ? F1 F1' 0.87(6) . ? F1 F3' 1.48(5) . ? F4 F4' 1.14(4) . ? F4 F1' 1.49(4) . ? 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 N3 Zn1 N1 91.8(3) . . ? N3 Zn1 O1 96.2(2) . . ? N1 Zn1 O1 98.3(2) . . ? N3 Zn1 S2 132.9(2) . . ? N1 Zn1 S2 131.7(2) . . ? O1 Zn1 S2 94.2(2) . . ? N3 Zn1 S1 82.6(2) . . ? N1 Zn1 S1 79.9(2) . . ? O1 Zn1 S1 177.8(2) . . ? S2 Zn1 S1 87.91(9) . . ? C4 N1 N2 105.0(6) . . ? C4 N1 Zn1 133.4(5) . . ? N2 N1 Zn1 120.2(5) . . ? C2 N2 N1 111.0(6) . . ? C2 N2 C11 128.2(6) . . ? N1 N2 C11 119.9(6) . . ? C9 N3 N4 104.8(6) . . ? C9 N3 Zn1 133.2(6) . . ? N4 N3 Zn1 120.9(5) . . ? C7 N4 N3 110.7(7) . . ? C7 N4 C11 128.4(6) . . ? N3 N4 C11 120.9(7) . . ? C22 N5 C21 127.5(8) . . ? C22 O1 Zn1 132.9(6) . . ? C15 S1 C12 106.9(5) . . ? C15 S1 Zn1 96.0(3) . . ? C12 S1 Zn1 100.2(3) . . ? C16 S2 Zn1 98.4(3) . . ? N2 C2 C3 106.6(7) . . ? N2 C2 C1 123.7(8) . . ? C3 C2 C1 129.7(7) . . ? C2 C3 C4 106.6(7) . . ? N1 C4 C3 110.9(7) . . ? N1 C4 C5 120.9(7) . . ? C3 C4 C5 128.2(8) . . ? C8 C7 N4 107.1(7) . . ? C8 C7 C6 130.0(9) . . ? N4 C7 C6 122.8(8) . . ? C7 C8 C9 106.7(8) . . ? N3 C9 C8 110.7(7) . . ? N3 C9 C10 121.1(7) . . ? C8 C9 C10 128.2(8) . . ? N4 C11 N2 111.2(6) . . ? N4 C11 C12 115.9(7) . . ? N2 C11 C12 114.0(7) . . ? C14 C12 C13 110.6(7) . . ? C14 C12 C11 108.7(7) . . ? C13 C12 C11 107.8(8) . . ? C14 C12 S1 105.4(6) . . ? C13 C12 S1 111.1(6) . . ? C11 C12 S1 113.2(6) . . ? C21 C16 C17 114.4(9) . . ? C21 C16 S2 126.0(7) . . ? C17 C16 S2 119.6(8) . . ? C18 C17 C16 122.0(10) . . ? C19 C18 C17 121.0(10) . . ? C18 C19 C20 119.5(11) . . ? C19 C20 C21 120.5(11) . . ? C20 C21 C16 122.4(10) . . ? C20 C21 N5 116.7(10) . . ? C16 C21 N5 120.8(9) . . ? O1 C22 N5 123.3(9) . . ? O1 C22 C23 119.8(8) . . ? N5 C22 C23 116.9(8) . . ? F3 B1 F1' 130.1(18) . . ? F3 B1 F1 111.3(25) . . ? F1' B1 F1 39.5(26) . . ? F3 B1 F4' 55.9(18) . . ? F1' B1 F4' 111.2(26) . . ? F1 B1 F4' 135.3(24) . . ? F3 B1 F2 114.8(16) . . ? F1' B1 F2 114.9(17) . . ? F1 B1 F2 114.7(21) . . ? F4' B1 F2 108.7(17) . . ? F3 B1 F3' 55.7(15) . . ? F1' B1 F3' 106.7(25) . . ? F1 B1 F3' 68.5(27) . . ? F4' B1 F3' 111.3(24) . . ? F2 B1 F3' 103.7(19) . . ? F3 B1 F4 104.2(19) . . ? F1' B1 F4 68.2(20) . . ? F1 B1 F4 106.4(27) . . ? F4' B1 F4 50.9(18) . . ? F2 B1 F4 104.2(18) . . ? F3' B1 F4 150.8(22) . . ? F4' F3 F3' 127.6(24) . . ? F4' F3 B1 62.9(16) . . ? F3' F3 B1 65.2(15) . . ? F1' F1 B1 73.2(38) . . ? F1' F1 F3' 129.7(45) . . ? B1 F1 F3' 58.8(19) . . ? F4' F4 B1 63.0(21) . . ? F4' F4 F1' 110.0(30) . . ? B1 F4 F1' 55.0(17) . . ? F3 F3' B1 59.1(15) . . ? F3 F3' F1 101.2(30) . . ? B1 F3' F1 52.7(18) . . ? F3 F4' F4 123.5(28) . . ? F3 F4' B1 61.2(16) . . ? F4 F4' B1 66.1(19) . . ? F1 F1' B1 67.4(29) . . ? F1 F1' F4 122.2(38) . . ? B1 F1' F4 56.8(17) . . ? _refine_diff_density_max 0.409 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.081