data_1 _audit_creation_date '04-Nov-11 T23:33:46-00:00' _audit_creation_method 'XD routine XDCIF' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_contact_author ; Prof. Dr. T. N. Guru Row Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore, 560 012 India ; _publ_contact_author_email 'ssctng@sscu.iisc.ernet.in' _publ_contact_author_fax '(91) 80 2360 1310' _publ_contact_author_phone '(91) 80 2293 2796' _publ_requested_journal 'Cryst. Growth Des.' _publ_section_title ; ? ; loop_ _publ_author_name ; 'Venkatesha R. Hathwar' ; _publ_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore, 560 012 India ; _chemical_name_common '4-fluoro benzamide' _chemical_melting_point ? _chemical_formula_moiety 'C7 H6 F N O' _chemical_formula_sum 'C7 H6 F N O' _chemical_formula_weight 139.13 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' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 8.8715(3) _cell_length_b 7.6301(3) _cell_length_c 9.6077(3) _cell_angle_alpha 90 _cell_angle_beta 92.576(2) _cell_angle_gamma 90 _cell_volume 649.69(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1341 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 50.14 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 288 _exptl_absorpt_coefficient_mu 0.116 _exptl_absorpt_correction_type 'analytical' _exptl_absorpt_correction_T_min 0.9683 _exptl_absorpt_correction_T_max 0.9761 _exptl_absorpt_process_details 'Bruker AXS, 2008)' _exptl_special_details ; A nitrogen gas-flow low temperature device was used. A face indexed analytical absorption correction was performed. ; _diffrn_ambient_temperature 100(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 Kappa APEX II CCD detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_reflns_number 80169 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0181 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 50.14 _reflns_number_total 6859 _reflns_number_gt 4874 _reflns_threshold_expression >3sigma(I) _computing_data_collection 'KAPPA APEX II (BRUKER-AXS)' _computing_cell_refinement 'SAINTPLUS (BRUKER-AXS)' _computing_data_reduction 'SAINTPLUS (BRUKER-AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'XD2006 (Volkov et al, 2006)' _computing_molecular_graphics 'XD2006 (Volkov et al, 2006)' _computing_publication_material 'XD2006 (Volkov et al, 2006)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Reflections were merged with Sortav (Blessing, 1995). ; _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^)+(0.03352P)^2^+0.4782P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_extinction_method none _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 4874 _refine_ls_number_parameters 270 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0193 _refine_ls_R_Fsqd_factor 0.0220 _refine_ls_wR_factor_ref 0.0451 _refine_ls_goodness_of_fit_ref 1.167 _refine_ls_restrained_S_all 1.167 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 50.14 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.143 _refine_diff_density_min -0.118 _refine_diff_density_rms 0.032 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# # Atomic coordinates 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_occupancy _atom_site_symmetry_multiplicity F(1) F 0.45163(5) 0.85573(4) 0.07783(3) 0.031 1 4 O(1) O 0.10562(3) 0.14235(3) 0.12336(2) 0.016 1 4 N(1) N 0.07164(3) 0.17988(3) -0.10958(2) 0.016 1 4 C(1) C 0.21462(2) 0.39626(3) 0.026170(18) 0.012 1 4 C(2) C 0.18840(3) 0.53530(3) -0.06660(2) 0.015 1 4 C(3) C 0.26699(3) 0.69241(3) -0.04868(2) 0.018 1 4 C(4) C 0.37353(3) 0.70485(3) 0.06116(3) 0.019 1 4 C(5) C 0.40370(3) 0.56907(3) 0.15415(2) 0.018 1 4 C(6) C 0.32179(2) 0.41472(3) 0.13656(2) 0.015 1 4 C(7) C 0.12669(2) 0.22954(3) 0.015758(18) 0.012 1 4 H(2) H 0.104652 0.521408 -0.150468 0.032 1 4 H(3) H 0.2476 0.804212 -0.115372 0.04 1 4 H(5) H 0.487374 0.585203 0.237965 0.039 1 4 H(6) H 0.338607 0.309054 0.209976 0.032 1 4 H(1N) H 0.013519 0.066311 -0.116469 0.034 1 4 H(2N) H 0.095514 0.248851 -0.195365 0.031 1 4 # Anisotropic displacement parameters loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F(1) 0.03962(17) 0.02229(13) 0.02958(15) -0.01732(13) -0.00364(14) 0.00167(11) O(1) 0.02636(10) 0.01408(8) 0.00874(6) -0.00494(7) -0.00027(6) 0.00091(6) N(1) 0.02389(9) 0.01644(8) 0.00834(6) -0.00542(7) -0.00034(6) -0.00056(5) C(1) 0.01444(7) 0.01208(7) 0.00942(6) -0.00091(5) -0.00003(5) 0.00027(5) C(2) 0.01898(8) 0.01394(8) 0.01201(7) -0.00184(6) -0.00141(6) 0.00242(5) C(3) 0.02394(10) 0.01445(8) 0.01653(8) -0.00405(7) -0.00014(7) 0.00319(6) C(4) 0.02257(9) 0.01657(9) 0.01711(8) -0.00718(7) 0.00054(7) 0.00005(7) C(5) 0.01896(8) 0.01900(9) 0.01567(8) -0.00558(7) -0.00232(7) -0.00004(6) C(6) 0.01565(7) 0.01534(8) 0.01230(7) -0.00178(6) -0.00206(6) 0.00091(5) C(7) 0.01735(7) 0.01190(7) 0.00817(6) -0.00179(6) 0.00024(5) -0.00019(5) H(2) 0.036337 0.032583 0.025872 -0.004612 -0.011139 0.005471 H(3) 0.056038 0.025883 0.038382 -0.007323 -0.006888 0.013405 H(5) 0.038888 0.043416 0.033647 -0.012538 -0.014953 0.000928 H(6) 0.039885 0.028084 0.026727 -0.002105 -0.008403 0.008264 H(1N) 0.047886 0.027867 0.024867 -0.015355 -0.001417 -0.001694 H(2N) 0.045256 0.032456 0.016716 -0.009387 0.001236 0.00355 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag F(1) C(4) 1.3494(4) 1_555 1_555 yes O(1) C(7) 1.2505(3) 1_555 1_555 yes N(1) C(7) 1.3339(3) 1_555 1_555 yes N(1) H(1N) 1.0090(2) 1_555 1_555 yes N(1) H(2N) 1.0083(2) 1_555 1_555 yes C(1) C(2) 1.3984(3) 1_555 1_555 yes C(1) C(6) 1.3993(3) 1_555 1_555 yes C(1) C(7) 1.4932(3) 1_555 1_555 yes C(2) C(3) 1.3936(3) 1_555 1_555 yes C(2) H(2) 1.0764(2) 1_555 1_555 yes C(3) C(4) 1.3878(3) 1_555 1_555 yes C(3) H(3) 1.0761(2) 1_555 1_555 yes C(4) C(5) 1.3863(3) 1_555 1_555 yes C(5) C(6) 1.3902(3) 1_555 1_555 yes C(5) H(5) 1.0774(2) 1_555 1_555 yes C(6) H(6) 1.0772(2) 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(7) N(1) H(1N) 117.93(2) 1_555 1_555 1_555 yes C(7) N(1) H(2N) 120.52(2) 1_555 1_555 1_555 yes H(1N) N(1) H(2N) 121.34(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119.643(19) 1_555 1_555 1_555 yes C(2) C(1) C(7) 122.153(18) 1_555 1_555 1_555 yes C(6) C(1) C(7) 118.144(17) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.39(2) 1_555 1_555 1_555 yes C(1) C(2) H(2) 119.46(2) 1_555 1_555 1_555 yes C(3) C(2) H(2) 120.13(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 118.21(2) 1_555 1_555 1_555 yes C(2) C(3) H(3) 122.86(2) 1_555 1_555 1_555 yes C(4) C(3) H(3) 118.93(2) 1_555 1_555 1_555 yes F(1) C(4) C(3) 118.50(2) 1_555 1_555 1_555 yes F(1) C(4) C(5) 118.54(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 122.96(2) 1_555 1_555 1_555 yes C(4) C(5) C(6) 118.03(2) 1_555 1_555 1_555 yes C(4) C(5) H(5) 120.19(2) 1_555 1_555 1_555 yes C(6) C(5) H(5) 121.77(2) 1_555 1_555 1_555 yes C(1) C(6) C(5) 120.74(2) 1_555 1_555 1_555 yes C(1) C(6) H(6) 119.361(19) 1_555 1_555 1_555 yes C(5) C(6) H(6) 119.88(2) 1_555 1_555 1_555 yes O(1) C(7) N(1) 122.21(2) 1_555 1_555 1_555 yes O(1) C(7) C(1) 119.662(18) 1_555 1_555 1_555 yes N(1) C(7) C(1) 118.126(18) 1_555 1_555 1_555 yes 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 H(1N) N(1) C(7) O(1) -1.56(2) 1_555 1_555 1_555 1_555 yes H(1N) N(1) C(7) C(1) 179.16(3) 1_555 1_555 1_555 1_555 yes H(2N) N(1) C(7) O(1) -176.36(4) 1_555 1_555 1_555 1_555 yes H(2N) N(1) C(7) C(1) 4.36(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(3) -0.77(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -0.71(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) H(2) -179.05(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) H(6) 177.72(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(7) O(1) -150.53(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(7) N(1) 28.77(2) 1_555 1_555 1_555 1_555 yes C(7) C(1) C(2) C(3) 176.37(3) 1_555 1_555 1_555 1_555 yes C(7) C(1) C(2) H(2) -1.907(18) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(7) O(1) 26.66(2) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(7) N(1) -154.05(3) 1_555 1_555 1_555 1_555 yes C(7) C(1) C(6) C(5) -177.97(3) 1_555 1_555 1_555 1_555 yes C(7) C(1) C(6) H(6) 0.462(17) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 1.46(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) H(3) -177.79(4) 1_555 1_555 1_555 1_555 yes H(2) C(2) C(3) C(4) 179.73(3) 1_555 1_555 1_555 1_555 yes H(2) C(2) C(3) H(3) 0.48(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) F(1) 179.02(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -0.73(2) 1_555 1_555 1_555 1_555 yes H(3) C(3) C(4) F(1) -1.69(3) 1_555 1_555 1_555 1_555 yes H(3) C(3) C(4) C(5) 178.56(4) 1_555 1_555 1_555 1_555 yes F(1) C(4) C(5) C(6) 179.54(4) 1_555 1_555 1_555 1_555 yes F(1) C(4) C(5) H(5) 0.39(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -0.71(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) H(5) -179.86(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(1) 1.43(2) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) H(6) -177.00(3) 1_555 1_555 1_555 1_555 yes H(5) C(5) C(6) C(1) -179.43(4) 1_555 1_555 1_555 1_555 yes H(5) C(5) C(6) H(6) 2.14(2) 1_555 1_555 1_555 1_555 yes # Multipole parameters loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 F(1) 7.32(2) 0 -0.094(11) 0 0.035(7) -0.055(10) -0.022(10) -0.005(9) -0.057(12) -0.011(12) 0.029(6) 0.029(6) 0.053(6) 0.003(6) -0.016(6) 0.016(7) 0.006(7) 0 0 0 0 0 0 0 0 0 0.986(2) 0.92(4) 0.919585 0.919585 0.919585 0.919585 O(1) 6.51(2) 0 0.004(6) -0.007(6) -0.048(7) -0.023(7) -0.009(7) 0.006(6) -0.075(6) -0.008(7) 0.032(5) 0.000(5) -0.001(5) 0.014(5) 0.003(5) -0.000(5) -0.011(5) 0 0 0 0 0 0 0 0 0 0.9901(17) 0.96(6) 0.958485 0.958485 0.958485 0.958485 N(1) 5.22(4) 0 0.009(7) -0.027(8) 0.007(9) 0.002(8) 0.037(6) -0.004(7) -0.027(7) 0.004(6) 0.194(11) 0.033(6) 0.006(6) 0.104(8) -0.010(6) 0.009(6) -0.029(6) 0 0 0 0 0 0 0 0 0 1.018(3) 0.97(3) 0.966164 0.966164 0.966164 0.966164 C(1) 3.996(17) 0 0.001(7) 0.034(8) 0.004(9) 0.086(8) -0.005(7) -0.051(8) -0.130(7) -0.007(7) 0.215(9) -0.014(8) -0.011(9) 0.160(8) 0.012(8) -0.008(7) 0.007(7) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(2) 4.03(2) 0 -0.023(8) 0.009(9) -0.020(10) 0.115(9) 0.008(7) 0.012(8) -0.164(8) -0.005(8) 0.249(10) 0.015(7) 0.020(8) 0.153(8) 0.000(8) -0.002(8) 0.017(8) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(3) 3.97(2) 0 0.009(8) -0.041(10) -0.013(11) 0.077(10) -0.011(8) 0.004(9) -0.171(9) -0.029(8) 0.220(10) -0.002(8) -0.061(9) 0.100(9) 0.012(8) -0.019(8) 0.027(8) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(4) 3.931(18) 0 0.029(8) -0.088(10) -0.150(9) -0.027(9) -0.014(8) 0.034(9) -0.212(9) -0.016(8) 0.303(10) -0.002(8) 0.009(10) 0.163(9) -0.016(9) -0.020(9) 0.016(9) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(5) 3.96(2) 0 0.000(8) 0.033(10) -0.075(11) 0.074(9) 0.017(7) -0.002(8) -0.171(9) -0.003(8) 0.244(10) 0.010(8) -0.008(9) 0.153(9) -0.001(8) -0.003(9) -0.022(9) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(6) 4.00(2) 0 -0.002(7) 0.006(9) -0.042(10) 0.081(9) 0.023(7) 0.014(8) -0.188(8) 0.039(7) 0.229(9) 0.009(7) -0.003(8) 0.139(8) -0.011(8) 0.000(8) -0.006(7) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 C(7) 3.87(2) 0 -0.009(7) -0.026(8) 0.047(9) 0.165(9) -0.009(7) -0.001(8) -0.214(8) 0.019(7) 0.294(11) -0.003(8) 0.007(8) 0.225(9) 0.006(8) -0.009(7) 0.011(7) 0 0 0 0 0 0 0 0 0 1.057(3) 0.972(9) 0.971864 0.971864 0.971864 0.971864 H(2) 0.894(14) 0 0 0 0.145(10) 0.030(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 H(3) 0.894(15) 0 0 0 0.139(11) 0.074(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 H(5) 0.921(14) 0 0 0 0.180(10) 0.107(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 H(6) 0.888(13) 0 0 0 0.164(10) 0.077(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 H(1N) 0.796(15) 0 0 0 0.182(11) 0.103(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 H(2N) 0.800(14) 0 0 0 0.181(10) 0.141(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 F(1) C(4) Z F(1) C(5) Y O(1) C(7) Z O(1) N(1) Y N(1) H(1N) Z N(1) H(2N) Y C(1) C(2) Z C(1) C(6) Y C(2) H(2) Z C(2) C(3) Y C(3) H(3) Z C(3) C(4) Y C(4) F(1) Z C(4) C(5) Y C(5) H(5) Z C(5) C(4) Y C(6) H(6) Z C(6) C(5) Y C(7) O(1) Z C(7) N(1) Y H(2) C(2) Z H(2) C(1) Y H(3) C(3) Z H(3) C(4) Y H(5) C(5) Z H(5) C(4) Y H(6) C(6) Z H(6) C(5) Y H(1N) N(1) Z H(1N) H(2N) Y H(2N) N(1) Z H(2N) H(1N) Y #===END