# om020662s.cif data_ic6975 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C31 H32 B F5 N O3 P Pd' _chemical_formula_weight 709.76 _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' '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.2058(1) _cell_length_b 19.8003(3) _cell_length_c 15.7152(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.025(1) _cell_angle_gamma 90.00 _cell_volume 3019.84(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.561 _exptl_crystal_density_method ? _exptl_crystal_F_000 1440 _exptl_absorpt_coefficient_mu 0.732 _exptl_absorpt_correction_type ' empirical used sadabs' _exptl_absorpt_correction_T_min 0.8186 _exptl_absorpt_correction_T_max 0.8944 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 18065 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6793 _reflns_number_observed 5342 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0466P)^2^+6.4729P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6793 _refine_ls_number_parameters 392 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0870 _refine_ls_R_factor_obs 0.0592 _refine_ls_wR_factor_all 0.1275 _refine_ls_wR_factor_obs 0.1166 _refine_ls_goodness_of_fit_all 1.092 _refine_ls_goodness_of_fit_obs 1.134 _refine_ls_restrained_S_all 1.092 _refine_ls_restrained_S_obs 1.134 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pd Pd 1.36706(3) 0.77821(2) 0.98489(2) 0.02557(10) Uani 1 d . . P1 P 1.14027(11) 0.78570(5) 0.93868(7) 0.0258(2) Uani 1 d . . O1 O 1.5833(3) 0.7564(2) 1.0436(2) 0.0321(7) Uani 1 d . . O2 O 1.3992(4) 0.7222(2) 0.8215(2) 0.0480(9) Uani 1 d . . N1 N 1.3449(4) 0.8598(2) 1.0739(2) 0.0278(8) Uani 1 d . . C1 C 1.7483(5) 0.6689(3) 1.0664(4) 0.0480(13) Uani 1 d . . H1A H 1.8081(5) 0.7024(3) 1.1056(4) 0.072 Uiso 1 calc R . H1B H 1.7886(5) 0.6550(3) 1.0201(4) 0.072 Uiso 1 calc R . H1C H 1.7393(5) 0.6294(3) 1.1019(4) 0.072 Uiso 1 calc R . C2 C 1.6094(5) 0.6990(2) 1.0234(3) 0.0324(10) Uani 1 d . . C3 C 1.5002(5) 0.6579(2) 0.9608(3) 0.0402(11) Uani 1 d . . H3A H 1.4632(5) 0.6255(2) 0.9956(3) 0.048 Uiso 1 calc R . H3B H 1.5411(5) 0.6315(2) 0.9219(3) 0.048 Uiso 1 calc R . C4 C 1.3815(5) 0.7007(2) 0.9020(3) 0.0358(11) Uani 1 d . . H4A H 1.2949(5) 0.6734(2) 0.8877(3) 0.043 Uiso 1 calc R . C5 C 1.5170(6) 0.7612(3) 0.8266(4) 0.0543(15) Uani 1 d . . H5A H 1.6009(6) 0.7372(3) 0.8628(4) 0.065 Uiso 1 calc R . H5B H 1.5120(6) 0.8050(3) 0.8558(4) 0.065 Uiso 1 calc R . C6 C 1.5238(7) 0.7730(3) 0.7319(4) 0.059(2) Uani 1 d . . H6A H 1.6055(7) 0.8001(3) 0.7348(4) 0.089 Uiso 1 calc R . H6B H 1.4409(7) 0.7971(3) 0.6967(4) 0.089 Uiso 1 calc R . H6C H 1.5295(7) 0.7295(3) 0.7037(4) 0.089 Uiso 1 calc R . C7 C 1.1104(5) 0.8201(2) 1.0387(3) 0.0277(9) Uani 1 d . . C8 C 0.9865(5) 0.8131(2) 1.0583(3) 0.0347(10) Uani 1 d . . H8A H 0.9111(5) 0.7907(2) 1.0170(3) 0.042 Uiso 1 calc R . C9 C 0.9723(5) 0.8384(2) 1.1370(3) 0.0381(11) Uani 1 d . . H9A H 0.8873(5) 0.8342(2) 1.1494(3) 0.046 Uiso 1 calc R . C10 C 1.0842(5) 0.8700(2) 1.1976(3) 0.0394(12) Uani 1 d . . H10A H 1.0756(5) 0.8866(2) 1.2523(3) 0.047 Uiso 1 calc R . C11 C 1.2081(5) 0.8778(2) 1.1797(3) 0.0328(10) Uani 1 d . . H11A H 1.2836(5) 0.8996(2) 1.2219(3) 0.039 Uiso 1 calc R . C12 C 1.2214(5) 0.8533(2) 1.0992(3) 0.0289(9) Uani 1 d . . C13 C 1.4291(5) 0.9088(2) 1.1056(3) 0.0323(10) Uani 1 d . . H13A H 1.4141(5) 0.9360(2) 1.1515(3) 0.039 Uiso 1 calc R . C14 C 1.5468(4) 0.9246(2) 1.0744(3) 0.0304(10) Uani 1 d . . C15 C 1.6574(5) 0.9621(2) 1.1302(4) 0.0395(11) Uani 1 d . . H15A H 1.6577(5) 0.9738(2) 1.1889(4) 0.047 Uiso 1 calc R . C16 C 1.7647(5) 0.9819(3) 1.1006(4) 0.0455(13) Uani 1 d . . H16A H 1.8399(5) 1.0067(3) 1.1385(4) 0.055 Uiso 1 calc R . C17 C 1.7610(5) 0.9650(2) 1.0152(4) 0.0417(12) Uani 1 d . . C18 C 1.6537(5) 0.9296(2) 0.9569(4) 0.0362(11) Uani 1 d . . H18A H 1.6539(5) 0.9191(2) 0.8979(4) 0.043 Uiso 1 calc R . C19 C 1.5460(5) 0.9099(2) 0.9870(3) 0.0316(10) Uani 1 d . . H19A H 1.4704(5) 0.8859(2) 0.9480(3) 0.038 Uiso 1 calc R . C20 C 1.0359(5) 0.7093(2) 0.9144(3) 0.0301(10) Uani 1 d . . C21 C 1.0887(5) 0.6517(2) 0.9647(3) 0.0386(11) Uani 1 d . . H21A H 1.1764(5) 0.6531(2) 1.0091(3) 0.046 Uiso 1 calc R . C22 C 1.0121(6) 0.5922(3) 0.9495(4) 0.0473(13) Uani 1 d . . H22A H 1.0481(6) 0.5529(3) 0.9833(4) 0.057 Uiso 1 calc R . C23 C 0.8841(6) 0.5900(3) 0.8855(4) 0.0485(14) Uani 1 d . . H23A H 0.8323(6) 0.5494(3) 0.8758(4) 0.058 Uiso 1 calc R . C24 C 0.8313(5) 0.6467(3) 0.8357(4) 0.0444(13) Uani 1 d . . H24A H 0.7430(5) 0.6450(3) 0.7920(4) 0.053 Uiso 1 calc R . C25 C 0.9078(5) 0.7064(2) 0.8496(3) 0.0356(11) Uani 1 d . . H25A H 0.8719(5) 0.7452(2) 0.8146(3) 0.043 Uiso 1 calc R . C26 C 1.0674(4) 0.8442(2) 0.8480(3) 0.0289(9) Uani 1 d . . C27 C 0.9555(5) 0.8854(2) 0.8451(3) 0.0365(11) Uani 1 d . . H27A H 0.9134(5) 0.8828(2) 0.8912(3) 0.044 Uiso 1 calc R . C28 C 0.9052(5) 0.9307(3) 0.7743(4) 0.0457(13) Uani 1 d . . H28A H 0.8268(5) 0.9577(3) 0.7708(4) 0.055 Uiso 1 calc R . C29 C 0.9707(6) 0.9358(3) 0.7091(4) 0.0510(15) Uani 1 d . . H29A H 0.9375(6) 0.9670(3) 0.6613(4) 0.061 Uiso 1 calc R . C30 C 1.0829(6) 0.8962(3) 0.7129(4) 0.0530(15) Uani 1 d . . H30A H 1.1276(6) 0.9005(3) 0.6683(4) 0.064 Uiso 1 calc R . C31 C 1.1311(5) 0.8499(3) 0.7815(3) 0.0437(12) Uani 1 d . . H31A H 1.2076(5) 0.8220(3) 0.7833(3) 0.052 Uiso 1 calc R . F1 F 1.8642(3) 0.9867(2) 0.9847(3) 0.0616(9) Uani 1 d . . B1 B 1.5395(10) 0.4661(5) 0.8284(5) 0.074(3) Uani 1 d . . F2 F 1.5457(5) 0.5351(2) 0.8162(3) 0.0810(12) Uani 1 d . . F3 F 1.6592(5) 0.4450(3) 0.8880(4) 0.119(2) Uani 1 d . . F4 F 1.4401(5) 0.4456(4) 0.8606(4) 0.153(3) Uani 1 d . . F5 F 1.5582(11) 0.4288(4) 0.7516(5) 0.090(3) Uani 0.60 d P 1 F5' F 1.4557(13) 0.4492(6) 0.7499(7) 0.087(4) Uani 0.40 d P 2 O3 O 1.2845(14) 0.5224(7) 0.9267(9) 0.259(6) Uiso 1 d . . H3 H 1.3456 0.5097 0.8977 0.388 Uiso 1 d . . H3' H 1.3144 0.5102 0.9860 0.388 Uiso 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 Pd 0.0258(2) 0.0242(2) 0.0272(2) -0.00380(14) 0.00893(12) 0.00105(14) P1 0.0267(5) 0.0240(5) 0.0280(6) -0.0014(4) 0.0105(4) -0.0028(4) O1 0.033(2) 0.033(2) 0.030(2) 0.0005(13) 0.0106(14) 0.0047(14) O2 0.058(2) 0.047(2) 0.043(2) -0.004(2) 0.022(2) 0.000(2) N1 0.027(2) 0.028(2) 0.028(2) 0.0022(15) 0.007(2) 0.0046(15) C1 0.040(3) 0.044(3) 0.061(4) 0.006(3) 0.016(3) 0.012(2) C2 0.035(3) 0.032(2) 0.033(2) 0.007(2) 0.016(2) 0.005(2) C3 0.050(3) 0.028(2) 0.047(3) -0.001(2) 0.022(2) 0.006(2) C4 0.043(3) 0.035(2) 0.033(2) -0.006(2) 0.016(2) -0.001(2) C5 0.059(4) 0.062(4) 0.048(3) -0.019(3) 0.025(3) -0.007(3) C6 0.075(4) 0.068(4) 0.043(3) -0.006(3) 0.030(3) -0.007(3) C7 0.035(2) 0.022(2) 0.030(2) 0.002(2) 0.015(2) 0.003(2) C8 0.035(3) 0.033(2) 0.040(3) 0.002(2) 0.017(2) -0.001(2) C9 0.044(3) 0.035(3) 0.044(3) 0.006(2) 0.027(2) 0.003(2) C10 0.055(3) 0.037(3) 0.035(3) 0.006(2) 0.026(2) 0.012(2) C11 0.038(3) 0.032(2) 0.028(2) -0.002(2) 0.010(2) 0.003(2) C12 0.037(2) 0.022(2) 0.032(2) 0.006(2) 0.016(2) 0.006(2) C13 0.037(3) 0.030(2) 0.028(2) -0.006(2) 0.007(2) 0.001(2) C14 0.027(2) 0.023(2) 0.038(3) -0.002(2) 0.006(2) 0.001(2) C15 0.037(3) 0.031(2) 0.044(3) -0.007(2) 0.004(2) -0.002(2) C16 0.031(3) 0.035(3) 0.061(4) -0.009(2) 0.002(2) -0.003(2) C17 0.026(2) 0.032(2) 0.069(4) 0.004(2) 0.017(2) 0.002(2) C18 0.031(2) 0.029(2) 0.050(3) -0.004(2) 0.015(2) -0.003(2) C19 0.029(2) 0.024(2) 0.040(3) -0.006(2) 0.008(2) -0.004(2) C20 0.034(2) 0.028(2) 0.033(2) -0.008(2) 0.019(2) -0.008(2) C21 0.045(3) 0.032(2) 0.039(3) -0.001(2) 0.015(2) -0.005(2) C22 0.061(4) 0.031(3) 0.055(3) 0.004(2) 0.025(3) -0.008(2) C23 0.059(4) 0.034(3) 0.061(4) -0.013(3) 0.031(3) -0.018(3) C24 0.036(3) 0.045(3) 0.054(3) -0.017(3) 0.017(2) -0.012(2) C25 0.032(2) 0.033(3) 0.044(3) -0.006(2) 0.015(2) -0.004(2) C26 0.027(2) 0.028(2) 0.028(2) 0.000(2) 0.005(2) -0.006(2) C27 0.034(3) 0.034(2) 0.041(3) 0.006(2) 0.011(2) -0.004(2) C28 0.039(3) 0.035(3) 0.052(3) 0.004(2) -0.001(2) -0.001(2) C29 0.056(4) 0.044(3) 0.037(3) 0.011(2) -0.009(3) -0.015(3) C30 0.060(4) 0.061(4) 0.035(3) 0.013(3) 0.011(3) -0.007(3) C31 0.044(3) 0.055(3) 0.034(3) 0.002(2) 0.016(2) -0.004(3) F1 0.035(2) 0.055(2) 0.102(3) -0.010(2) 0.033(2) -0.0142(15) B1 0.091(6) 0.081(6) 0.042(4) 0.016(4) 0.006(4) -0.033(5) F2 0.108(3) 0.072(3) 0.067(3) 0.001(2) 0.033(2) 0.003(2) F3 0.092(3) 0.115(4) 0.134(5) 0.021(4) 0.013(3) 0.014(3) F4 0.083(4) 0.218(7) 0.163(6) 0.074(5) 0.045(4) -0.034(4) F5 0.149(8) 0.069(5) 0.065(5) -0.003(4) 0.053(6) -0.020(5) F5' 0.099(9) 0.087(8) 0.059(7) -0.009(6) 0.000(7) -0.034(7) _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 Pd C4 2.049(4) . ? Pd O1 2.156(3) . ? Pd N1 2.195(4) . ? Pd P1 2.2059(12) . ? P1 C26 1.809(4) . ? P1 C20 1.822(4) . ? P1 C7 1.824(4) . ? O1 C2 1.232(5) . ? O2 C4 1.398(6) . ? O2 C5 1.410(7) . ? N1 C13 1.290(6) . ? N1 C12 1.439(5) . ? C1 C2 1.493(7) . ? C2 C3 1.481(7) . ? C3 C4 1.532(7) . ? C5 C6 1.529(7) . ? C7 C8 1.397(6) . ? C7 C12 1.397(6) . ? C8 C9 1.383(6) . ? C9 C10 1.390(7) . ? C10 C11 1.386(7) . ? C11 C12 1.400(6) . ? C13 C14 1.465(6) . ? C14 C19 1.402(6) . ? C14 C15 1.407(6) . ? C15 C16 1.373(7) . ? C16 C17 1.372(8) . ? C17 F1 1.355(5) . ? C17 C18 1.382(7) . ? C18 C19 1.381(6) . ? C20 C25 1.388(7) . ? C20 C21 1.397(6) . ? C21 C22 1.393(7) . ? C22 C23 1.380(8) . ? C23 C24 1.378(8) . ? C24 C25 1.397(6) . ? C26 C27 1.394(6) . ? C26 C31 1.395(6) . ? C27 C28 1.397(7) . ? C28 C29 1.390(8) . ? C29 C30 1.374(8) . ? C30 C31 1.383(7) . ? B1 F5' 1.308(13) . ? B1 F4 1.329(9) . ? B1 F3 1.354(10) . ? B1 F2 1.384(9) . ? B1 F5 1.477(12) . ? 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 C4 Pd O1 81.8(2) . . ? C4 Pd N1 178.0(2) . . ? O1 Pd N1 99.71(13) . . ? C4 Pd P1 96.64(15) . . ? O1 Pd P1 170.12(9) . . ? N1 Pd P1 81.69(10) . . ? C26 P1 C20 107.2(2) . . ? C26 P1 C7 107.6(2) . . ? C20 P1 C7 104.4(2) . . ? C26 P1 Pd 115.85(14) . . ? C20 P1 Pd 119.9(2) . . ? C7 P1 Pd 100.35(15) . . ? C2 O1 Pd 110.4(3) . . ? C4 O2 C5 117.6(4) . . ? C13 N1 C12 119.8(4) . . ? C13 N1 Pd 127.7(3) . . ? C12 N1 Pd 112.5(3) . . ? O1 C2 C3 120.0(4) . . ? O1 C2 C1 120.2(5) . . ? C3 C2 C1 119.7(4) . . ? C2 C3 C4 112.9(4) . . ? O2 C4 C3 114.5(4) . . ? O2 C4 Pd 113.6(3) . . ? C3 C4 Pd 103.3(3) . . ? O2 C5 C6 108.9(5) . . ? C8 C7 C12 119.7(4) . . ? C8 C7 P1 123.8(4) . . ? C12 C7 P1 116.5(3) . . ? C9 C8 C7 120.9(5) . . ? C8 C9 C10 119.0(4) . . ? C11 C10 C9 121.3(4) . . ? C10 C11 C12 119.6(4) . . ? C7 C12 C11 119.5(4) . . ? C7 C12 N1 116.7(4) . . ? C11 C12 N1 123.8(4) . . ? N1 C13 C14 123.3(4) . . ? C19 C14 C15 118.8(4) . . ? C19 C14 C13 121.8(4) . . ? C15 C14 C13 119.1(4) . . ? C16 C15 C14 120.6(5) . . ? C17 C16 C15 118.6(5) . . ? F1 C17 C16 118.7(5) . . ? F1 C17 C18 118.0(5) . . ? C16 C17 C18 123.3(5) . . ? C19 C18 C17 117.8(5) . . ? C18 C19 C14 120.9(4) . . ? C25 C20 C21 119.5(4) . . ? C25 C20 P1 123.0(4) . . ? C21 C20 P1 117.5(4) . . ? C22 C21 C20 119.7(5) . . ? C23 C22 C21 120.4(5) . . ? C24 C23 C22 120.3(5) . . ? C23 C24 C25 119.9(5) . . ? C20 C25 C24 120.2(5) . . ? C27 C26 C31 119.8(4) . . ? C27 C26 P1 122.2(3) . . ? C31 C26 P1 117.9(4) . . ? C26 C27 C28 119.7(5) . . ? C29 C28 C27 119.5(5) . . ? C30 C29 C28 120.7(5) . . ? C29 C30 C31 120.2(5) . . ? C30 C31 C26 120.1(5) . . ? F5' B1 F4 85.9(8) . . ? F5' B1 F3 139.5(11) . . ? F4 B1 F3 106.0(6) . . ? F5' B1 F2 99.5(8) . . ? F4 B1 F2 115.2(9) . . ? F3 B1 F2 109.3(6) . . ? F4 B1 F5 117.8(8) . . ? F3 B1 F5 95.4(8) . . ? F2 B1 F5 110.8(6) . . ? _refine_diff_density_max 1.004 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.095 #===END