#\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2008-08-12 at 11:42:22 # Using CIFtbx version 3.0.4 1 Sep 2006 # Dictionary name : cif_core.dic # Dictionary vers : 2.4 # Request file : c:\wingx\files\archive.reqdat # CIF files read : shelx dreduc gaussian sortav struct #------------------ SECTION 1. GLOBAL INFORMATION ---------------------------# data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 2008-08-12 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_update_record ? #------------------ AUTHOR DETAILS -------------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'Farrugia, Louis J.' # Name of author for correspondence _publ_contact_author_address ; Department of Chemistry University of Glasgow Glasgow G12 8QQ, UK ; # Address of author for correspondence _publ_contact_author_email louis@chem.gla.ac.uk _publ_contact_author_fax '44(0141)3304888' _publ_contact_author_phone '44(0141)3305137' # Insert blank lines between references _publ_section_references ; Blessing, R. H. (1995) Acta Cryst., A51, 33-38. Blessing, R. H. (1987) Cryst. Rev. 1, 3-58. Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397. Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press. Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565. Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790. Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. ; #------------------ SPHERICAL ATOM REFINEMENT (SHELX) ----------------------# data_spherical _audit_creation_date 2008-08-12T11:42:22-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C22 H18 F2 Fe2' _chemical_formula_sum 'C22 H18 F2 Fe2' _chemical_formula_weight 432.06 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 42/n' _space_group_name_Hall '-P 4bc' _space_group_IT_number 86 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' _cell_length_a 16.9812(4) _cell_length_b 16.9812(4) _cell_length_c 5.86070(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1690.00(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7253 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 47.761 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.23 _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 0.144 0 -1 0 0.144 -1 0 0 0.113 1 0 0 0.113 -1 -1 -1 0.18 0 1 1 0.25 1 -1 0 0.155 1 1 0 0.155 -1 1 0 0.155 -1 -1 0 0.155 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.739 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. (1965), 18, 1035-1038 ; _exptl_absorpt_correction_T_min 0.434 _exptl_absorpt_correction_T_max 0.706 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.0520703 _diffrn_orient_matrix_ub_12 -0.004489 _diffrn_orient_matrix_ub_13 0.0786282 _diffrn_orient_matrix_ub_21 0.027121 _diffrn_orient_matrix_ub_22 0.0013036 _diffrn_orient_matrix_ub_23 0.151408 _diffrn_orient_matrix_ub_31 -0.004584 _diffrn_orient_matrix_ub_32 0.0587028 _diffrn_orient_matrix_ub_33 0.0026504 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_av_unetI/netI 0.0258 _diffrn_reflns_number 289758 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.4 _diffrn_reflns_theta_max 50.03 _diffrn_reflns_theta_full 50.03 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _reflns_number_total 8904 _reflns_number_gt 8041 _reflns_threshold_expression >2\s(I) _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0240P)^2^+0.3429P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment refU _refine_ls_extinction_method none _refine_ls_number_reflns 8904 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.03 _refine_ls_R_factor_gt 0.0252 _refine_ls_wR_factor_ref 0.0676 _refine_ls_wR_factor_gt 0.0659 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.293 _refine_diff_density_min -0.62 _refine_diff_density_rms 0.076 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.3463 0.8444 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Fe1 Fe 0.214743(3) 0.993182(4) 0.982722(12) 0.00960(2) Uani 1 1 d . . . F1 F 0.02546(2) 0.98285(2) 1.28736(6) 0.01542(5) Uani 1 1 d . . . C1 C 0.25859(4) 1.05057(4) 1.26203(10) 0.02167(10) Uani 1 1 d . . . H1 H 0.2507 1.0358 1.4167 0.032(3) Uiso 1 1 calc R . . C2 C 0.32141(3) 1.02487(3) 1.11764(11) 0.01805(8) Uani 1 1 d . . . H2 H 0.3627 0.99 1.1594 0.029(3) Uiso 1 1 calc R . . C3 C 0.31106(3) 1.06074(3) 0.90035(10) 0.01671(7) Uani 1 1 d . . . H3 H 0.3444 1.054 0.7716 0.029(3) Uiso 1 1 calc R . . C4 C 0.24213(3) 1.10843(3) 0.90914(12) 0.01947(9) Uani 1 1 d . . . H4 H 0.2214 1.1389 0.7872 0.028(3) Uiso 1 1 calc R . . C5 C 0.20971(3) 1.10252(3) 1.13235(14) 0.02222(11) Uani 1 1 d . . . H5 H 0.1637 1.1285 1.1858 0.029(3) Uiso 1 1 calc R . . C6 C 0.15248(3) 0.89827(3) 1.10006(9) 0.01294(6) Uani 1 1 d . . . H6 H 0.145 0.8843 1.2555 0.017(2) Uiso 1 1 calc R . . C7 C 0.21548(3) 0.87267(3) 0.95653(10) 0.01493(7) Uani 1 1 d . . . H7 H 0.257 0.8383 0.9996 0.022(3) Uiso 1 1 calc R . . C8 C 0.20517(3) 0.90777(3) 0.73678(9) 0.01467(7) Uani 1 1 d . . . H8 H 0.2387 0.9006 0.6087 0.028(3) Uiso 1 1 calc R . . C9 C 0.13577(3) 0.95559(3) 0.74263(8) 0.01281(6) Uani 1 1 d . . . H9 H 0.1155 0.9861 0.6202 0.021(3) Uiso 1 1 calc R . . C10 C 0.10229(2) 0.94904(3) 0.96744(7) 0.01077(5) Uani 1 1 d . . . C11 C 0.03085(2) 0.98452(3) 1.05615(7) 0.01058(5) 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 Fe1 0.00732(2) 0.00974(2) 0.01174(2) -0.000180(10) -0.000770(10) -0.000190(10) F1 0.01394(11) 0.02346(14) 0.00886(10) 0.00038(9) 0.00001(8) 0.00289(9) C1 0.0252(2) 0.0239(2) 0.01590(18) -0.00405(16) -0.00063(17) -0.01082(18) C2 0.01310(15) 0.01579(16) 0.0253(2) 0.00098(15) -0.00768(15) -0.00161(12) C3 0.01142(14) 0.01750(17) 0.0212(2) 0.00007(15) 0.00178(13) -0.00307(12) C4 0.01538(16) 0.01283(15) 0.0302(3) 0.00501(16) -0.00398(17) -0.00095(12) C5 0.01500(17) 0.01622(18) 0.0354(3) -0.00985(19) 0.00519(18) -0.00149(14) C6 0.01182(13) 0.01138(13) 0.01563(15) 0.00150(11) -0.00038(11) -0.00026(10) C7 0.01238(14) 0.01184(14) 0.02058(19) -0.00107(13) -0.00002(13) 0.00168(11) C8 0.01131(13) 0.01674(16) 0.01597(16) -0.00446(13) 0.00124(12) 0.00061(11) C9 0.00963(12) 0.01757(16) 0.01125(13) -0.00167(11) -0.00026(10) -0.00013(11) C10 0.00850(11) 0.01236(13) 0.01144(13) -0.00075(10) -0.00038(9) -0.00055(9) C11 0.00883(11) 0.01324(13) 0.00968(12) -0.00054(10) -0.00016(9) -0.00058(9) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Fe1 C1 2.0454(6) . ? Fe1 C9 2.0459(5) . ? Fe1 C6 2.0466(5) . ? Fe1 C2 2.0484(5) . ? Fe1 C8 2.0513(5) . ? Fe1 C7 2.0523(5) . ? Fe1 C10 2.0533(4) . ? Fe1 C5 2.0552(5) . ? Fe1 C3 2.0553(5) . ? Fe1 C4 2.0573(5) . ? F1 C11 1.3585(5) . ? C1 C2 1.4298(9) . ? C1 C5 1.4301(10) . ? C1 H1 0.95 . ? C2 C3 1.4225(9) . ? C2 H2 0.95 . ? C3 C4 1.4243(8) . ? C3 H3 0.95 . ? C4 C5 1.4228(10) . ? C4 H4 0.95 . ? C5 H5 0.95 . ? C6 C7 1.4287(7) . ? C6 C10 1.4401(6) . ? C6 H6 0.95 . ? C7 C8 1.4299(8) . ? C7 H7 0.95 . ? C8 C9 1.4315(7) . ? C8 H8 0.95 . ? C9 C10 1.4392(6) . ? C9 H9 0.95 . ? C10 C11 1.4509(6) . ? C11 C11 1.3442(8) 5_577 ? 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 C1 Fe1 C9 159.67(2) . . ? C1 Fe1 C6 107.12(2) . . ? C9 Fe1 C6 69.31(2) . . ? C1 Fe1 C2 40.89(3) . . ? C9 Fe1 C2 157.98(2) . . ? C6 Fe1 C2 122.28(2) . . ? C1 Fe1 C8 158.14(3) . . ? C9 Fe1 C8 40.899(19) . . ? C6 Fe1 C8 68.80(2) . . ? C2 Fe1 C8 121.81(2) . . ? C1 Fe1 C7 122.19(3) . . ? C9 Fe1 C7 68.99(2) . . ? C6 Fe1 C7 40.80(2) . . ? C2 Fe1 C7 106.59(2) . . ? C8 Fe1 C7 40.79(2) . . ? C1 Fe1 C10 123.19(2) . . ? C9 Fe1 C10 41.109(18) . . ? C6 Fe1 C10 41.126(18) . . ? C2 Fe1 C10 159.25(2) . . ? C8 Fe1 C10 68.747(18) . . ? C7 Fe1 C10 68.803(18) . . ? C1 Fe1 C5 40.82(3) . . ? C9 Fe1 C5 123.23(2) . . ? C6 Fe1 C5 123.14(2) . . ? C2 Fe1 C5 68.58(2) . . ? C8 Fe1 C5 159.28(3) . . ? C7 Fe1 C5 158.92(3) . . ? C10 Fe1 C5 108.04(2) . . ? C1 Fe1 C3 68.43(2) . . ? C9 Fe1 C3 122.29(2) . . ? C6 Fe1 C3 158.37(2) . . ? C2 Fe1 C3 40.56(2) . . ? C8 Fe1 C3 107.02(2) . . ? C7 Fe1 C3 122.29(2) . . ? C10 Fe1 C3 159.00(2) . . ? C5 Fe1 C3 68.23(2) . . ? C1 Fe1 C4 68.42(3) . . ? C9 Fe1 C4 107.51(2) . . ? C6 Fe1 C4 159.45(2) . . ? C2 Fe1 C4 68.35(2) . . ? C8 Fe1 C4 122.91(3) . . ? C7 Fe1 C4 158.68(3) . . ? C10 Fe1 C4 123.25(2) . . ? C5 Fe1 C4 40.48(3) . . ? C3 Fe1 C4 40.53(2) . . ? C2 C1 C5 107.87(5) . . ? C2 C1 Fe1 69.67(3) . . ? C5 C1 Fe1 69.96(3) . . ? C2 C1 H1 126.1 . . ? C5 C1 H1 126.1 . . ? Fe1 C1 H1 125.9 . . ? C3 C2 C1 107.88(5) . . ? C3 C2 Fe1 69.98(3) . . ? C1 C2 Fe1 69.45(3) . . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 . . ? Fe1 C2 H2 126.1 . . ? C2 C3 C4 108.22(5) . . ? C2 C3 Fe1 69.46(3) . . ? C4 C3 Fe1 69.81(3) . . ? C2 C3 H3 125.9 . . ? C4 C3 H3 125.9 . . ? Fe1 C3 H3 126.4 . . ? C5 C4 C3 108.13(5) . . ? C5 C4 Fe1 69.68(3) . . ? C3 C4 Fe1 69.66(3) . . ? C5 C4 H4 125.9 . . ? C3 C4 H4 125.9 . . ? Fe1 C4 H4 126.3 . . ? C4 C5 C1 107.91(5) . . ? C4 C5 Fe1 69.84(3) . . ? C1 C5 Fe1 69.22(3) . . ? C4 C5 H5 126 . . ? C1 C5 H5 126 . . ? Fe1 C5 H5 126.5 . . ? C7 C6 C10 107.91(4) . . ? C7 C6 Fe1 69.81(3) . . ? C10 C6 Fe1 69.69(2) . . ? C7 C6 H6 126 . . ? C10 C6 H6 126 . . ? Fe1 C6 H6 126 . . ? C6 C7 C8 108.16(4) . . ? C6 C7 Fe1 69.39(3) . . ? C8 C7 Fe1 69.57(3) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Fe1 C7 H7 126.7 . . ? C7 C8 C9 108.41(4) . . ? C7 C8 Fe1 69.65(3) . . ? C9 C8 Fe1 69.35(3) . . ? C7 C8 H8 125.8 . . ? C9 C8 H8 125.8 . . ? Fe1 C8 H8 126.8 . . ? C8 C9 C10 107.66(4) . . ? C8 C9 Fe1 69.75(3) . . ? C10 C9 Fe1 69.72(2) . . ? C8 C9 H9 126.2 . . ? C10 C9 H9 126.2 . . ? Fe1 C9 H9 125.9 . . ? C9 C10 C6 107.85(4) . . ? C9 C10 C11 128.77(4) . . ? C6 C10 C11 123.37(4) . . ? C9 C10 Fe1 69.17(2) . . ? C6 C10 Fe1 69.19(2) . . ? C11 C10 Fe1 127.62(3) . . ? C11 C11 F1 116.37(5) 5_577 . ? C11 C11 C10 129.69(5) 5_577 . ? F1 C11 C10 113.89(4) . . ? #------------------ MULTIPOLE MODEL REFINEMENT (XD) ------------------------# data_multipole # Archive CIF produced by XD routine XDCIF # Created on 12-Aug-08 at 13:01:08 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:/xd/lib/xd/xdcif.dat # CIF files read : dat fft lsm geo _audit_creation_date '12-Aug-08 T13:01:08-00:00' _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 #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C22 H18 F2 Fe2' _chemical_formula_sum 'C22 H18 F2 Fe2' _chemical_formula_weight 432.06 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P 42/n' _space_group_name_Hall '-P 4bc' _space_group_IT_number 86 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' _cell_length_a 16.9812(4) _cell_length_b 16.9812(4) _cell_length_c 5.86070(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1690.00(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7253 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 47.761 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.23 _exptl_crystal_density_diffrn 1.698 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 0.144 0 -1 0 0.144 -1 0 0 0.113 1 0 0 0.113 -1 -1 -1 0.18 0 1 1 0.25 1 -1 0 0.155 1 1 0 0.155 -1 1 0 0.155 -1 -1 0 0.155 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.739 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. (1965), 18, 1035-1038 ; _exptl_absorpt_correction_T_min 0.434 _exptl_absorpt_correction_T_max 0.706 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.0520703 _diffrn_orient_matrix_ub_12 -0.004489 _diffrn_orient_matrix_ub_13 0.0786282 _diffrn_orient_matrix_ub_21 0.027121 _diffrn_orient_matrix_ub_22 0.0013036 _diffrn_orient_matrix_ub_23 0.151408 _diffrn_orient_matrix_ub_31 -0.004584 _diffrn_orient_matrix_ub_32 0.0587028 _diffrn_orient_matrix_ub_33 0.0026504 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_number 289758 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.4 _diffrn_reflns_theta_max 50.03 _diffrn_reflns_theta_full 50.03 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _reflns_number_total 8904 _reflns_number_gt 8041 _reflns_threshold_expression >2\s(I) _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_extinction_method 'Becker-Coppens type 1 Lorentzian isotropic' _refine_ls_extinction_expression ; Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153. ; _refine_ls_extinction_coef 0.05869 _refine_ls_number_reflns 8252 _refine_ls_number_parameters 252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0228 _refine_ls_R_factor_gt 0.0178 _refine_ls_wR_factor_ref 0.0226 _refine_ls_goodness_of_fit_ref 1.401 _refine_ls_shift/su_max 0.00002 _refine_diff_density_max 0.501 _refine_diff_density_min -0.455 _refine_diff_density_rms 0.059 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 Fe(1) Fe 0.214743(3) -0.006826(3) -0.017313(9) 0.009 Uani 1 8 F(1) F 0.025477(15) -0.017099(18) 0.28744(4) 0.015 Uani 1 8 C(1) C 0.25857(3) 0.05053(2) 0.26231(7) 0.021 Uani 1 8 C(2) C 0.321523(19) 0.02477(2) 0.11754(7) 0.018 Uani 1 8 C(3) C 0.311085(19) 0.06076(2) -0.09988(7) 0.016 Uani 1 8 C(4) C 0.24217(2) 0.10843(2) -0.09125(8) 0.019 Uani 1 8 C(5) C 0.20959(2) 0.10257(2) 0.13250(9) 0.022 Uani 1 8 C(6) C 0.152459(18) -0.101748(18) 0.10007(6) 0.013 Uani 1 8 C(7) C 0.215510(19) -0.127363(19) -0.04338(7) 0.015 Uani 1 8 C(8) C 0.205192(18) -0.09219(2) -0.26353(6) 0.014 Uani 1 8 C(9) C 0.135783(17) -0.04440(2) -0.25742(5) 0.013 Uani 1 8 C(10) C 0.102286(16) -0.050956(18) -0.03252(5) 0.01 Uani 1 8 C(11) C 0.030856(16) -0.015485(18) 0.05622(5) 0.01 Uani 1 8 H(1) H 0.250949 0.035731 0.439454 0.056 Uani 1 8 H(2) H 0.36628 -0.016343 0.169483 0.049 Uani 1 8 H(3) H 0.349244 0.049559 -0.242803 0.046 Uani 1 8 H(4) H 0.217351 0.140929 -0.231493 0.051 Uani 1 8 H(5) H 0.1568 0.13057 0.193534 0.057 Uani 1 8 H(6) H 0.144596 -0.116134 0.277413 0.029 Uani 1 8 H(7) H 0.263232 -0.164091 0.01375 0.03 Uani 1 8 H(8) H 0.245526 -0.098805 -0.403824 0.031 Uani 1 8 H(9) H 0.111388 -0.007999 -0.390047 0.027 Uani 1 8 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 Fe(1) 0.007161(19) 0.00962(2) 0.01128(2) -0.000013(16) -0.000608(15) -0.000093(15) F(1) 0.01350(9) 0.02324(11) 0.00868(8) 0.00032(7) 0.00004(7) 0.00305(8) C(1) 0.02430(15) 0.02373(15) 0.01536(12) -0.00379(11) -0.00053(11) -0.00994(12) C(2) 0.01261(10) 0.01598(11) 0.02446(14) 0.00123(10) -0.00743(10) -0.00118(8) C(3) 0.01110(10) 0.01717(11) 0.02077(13) 0.00048(10) 0.00192(9) -0.00253(8) C(4) 0.01502(11) 0.01288(10) 0.02926(17) 0.00520(11) -0.00347(11) -0.00051(8) C(5) 0.01473(11) 0.01632(12) 0.03434(19) -0.00948(12) 0.00529(12) -0.00084(9) C(6) 0.01169(9) 0.01134(9) 0.01510(11) 0.00180(8) -0.00026(8) -0.00008(7) C(7) 0.01214(10) 0.01170(10) 0.02025(13) -0.00076(9) 0.00019(9) 0.00200(7) C(8) 0.01105(9) 0.01658(11) 0.01542(11) -0.00420(9) 0.00137(8) 0.00092(8) C(9) 0.00943(9) 0.01747(11) 0.01066(10) -0.00142(8) -0.00027(7) 0.00023(8) C(10) 0.00826(8) 0.01225(9) 0.01097(10) -0.00056(7) -0.00024(7) -0.00034(7) C(11) 0.00830(9) 0.01313(10) 0.00942(9) -0.00046(8) -0.00029(7) -0.00024(7) H(1) 0.071986 0.0735 0.021714 0.002223 0.003436 -0.017909 H(2) 0.035491 0.045507 0.065842 0.011524 -0.019152 0.013428 H(3) 0.037593 0.06093 0.039257 -0.001647 0.019349 0.000202 H(4) 0.049595 0.044713 0.059652 0.026137 -0.015089 0.007093 H(5) 0.034383 0.051448 0.08367 -0.020079 0.019358 0.012549 H(6) 0.029339 0.033258 0.023132 0.009541 0.001241 0.003059 H(7) 0.023776 0.023541 0.042053 0.003399 -0.00131 0.007945 H(8) 0.024047 0.042492 0.026941 -0.005639 0.007932 0.004594 H(9) 0.023054 0.039281 0.018716 0.005059 -0.001862 0.0035 #----------------------------------------------------------------------------# # 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 Fe(1) 6.61(3) 0 0.032(8) -0.015(8) 0.018(8) -0.204(11) 0.019(9) -0.043(11) -0.088(12) 0.101(11) -0.013(6) 0.005(6) -0.052(6) -0.035(6) 0.021(6) -0.032(6) -0.002(6) 0.520(11) -0.002(10) -0.035(10) 0.034(10) -0.055(10) -0.056(10) -0.011(10) 0.011(9) -0.092(9) 0.999893 0.864943 0.864943 0.94872 0.864943 1.161886 F(1) 7.330(16) 0 -0.056(14) 0.045(15) -0.001(16) -0.071(15) -0.015(13) 0.010(14) -0.048(12) 0.001(11) 0.025(15) 0.057(14) -0.051(13) 0.038(14) -0.014(12) 0.011(11) -0.009(13) 0 0 0 0 0 0 0 0 0 0.992539 0.631375 0.631375 0.631375 0.631375 0.631375 C(1) 3.939(19) 0 0.046(9) 0.070(9) 0.009(6) -0.193(6) 0.013(7) -0.016(7) 0.009(10) 0.004(7) 0.042(6) 0.019(8) 0.014(7) -0.001(9) 0.008(6) 0.290(7) -0.088(12) 0 0 0 0 0 0 0 0 0 1.011726 0.95682 0.95682 0.95682 0.95682 0.95682 C(2) 3.939(19) 0 0.046(9) 0.070(9) 0.009(6) -0.193(6) 0.013(7) -0.016(7) 0.009(10) 0.004(7) 0.042(6) 0.019(8) 0.014(7) -0.001(9) 0.008(6) 0.290(7) -0.088(12) 0 0 0 0 0 0 0 0 0 1.011726 0.95682 0.95682 0.95682 0.95682 0.95682 C(3) 3.939(19) 0 0.046(9) 0.070(9) 0.009(6) -0.193(6) 0.013(7) -0.016(7) 0.009(10) 0.004(7) 0.042(6) 0.019(8) 0.014(7) -0.001(9) 0.008(6) 0.290(7) -0.088(12) 0 0 0 0 0 0 0 0 0 1.011726 0.95682 0.95682 0.95682 0.95682 0.95682 C(4) 3.939(19) 0 0.046(9) 0.070(9) 0.009(6) -0.193(6) 0.013(7) -0.016(7) 0.009(10) 0.004(7) 0.042(6) 0.019(8) 0.014(7) -0.001(9) 0.008(6) 0.290(7) -0.088(12) 0 0 0 0 0 0 0 0 0 1.011726 0.95682 0.95682 0.95682 0.95682 0.95682 C(5) 3.939(19) 0 0.046(9) 0.070(9) 0.009(6) -0.193(6) 0.013(7) -0.016(7) 0.009(10) 0.004(7) 0.042(6) 0.019(8) 0.014(7) -0.001(9) 0.008(6) 0.290(7) -0.088(12) 0 0 0 0 0 0 0 0 0 1.011726 0.95682 0.95682 0.95682 0.95682 0.95682 C(6) 4.07(3) 0 0.016(11) -0.017(12) -0.017(10) -0.158(9) -0.004(9) -0.020(9) -0.001(10) 0.075(10) -0.038(10) 0.017(10) 0.047(10) 0.029(10) -0.041(10) 0.232(11) -0.083(11) 0 0 0 0 0 0 0 0 0 1.013113 0.968759 0.968759 0.968759 0.968759 0.968759 C(7) 4.17(3) 0 0.043(13) -0.001(13) -0.020(11) -0.192(10) 0.012(10) -0.013(10) -0.009(12) 0.033(10) -0.051(11) 0.036(12) 0.062(11) 0.038(12) -0.034(10) 0.291(11) -0.061(15) 0 0 0 0 0 0 0 0 0 1.010448 0.901912 0.901912 0.901912 0.901912 0.901912 C(8) 4.17(3) 0 0.043(13) -0.001(13) -0.020(11) -0.192(10) 0.012(10) -0.013(10) -0.009(12) 0.033(10) -0.051(11) 0.036(12) 0.062(11) 0.038(12) -0.034(10) 0.291(11) -0.061(15) 0 0 0 0 0 0 0 0 0 1.010448 0.901912 0.901912 0.901912 0.901912 0.901912 C(9) 4.07(3) 0 0.016(11) -0.017(12) -0.017(10) -0.158(9) -0.004(9) -0.020(9) -0.001(10) 0.075(10) -0.038(10) 0.017(10) 0.047(10) 0.029(10) -0.041(10) 0.232(11) -0.083(11) 0 0 0 0 0 0 0 0 0 1.013113 0.968759 0.968759 0.968759 0.968759 0.968759 C(10) 4.29(4) 0 0.054(16) 0.062(19) 0.013(17) -0.193(16) -0.004(14) 0.015(16) 0.017(17) -0.019(16) 0.046(18) 0.013(17) 0.056(18) 0.005(18) 0.022(18) 0.308(18) -0.095(19) 0 0 0 0 0 0 0 0 0 1.003152 0.862468 0.862468 0.862468 0.862468 0.862468 C(11) 3.81(4) 0 0.01(2) -0.111(18) -0.006(18) -0.176(15) 0.012(17) 0.001(16) 0.02(2) 0.121(16) -0.013(19) -0.032(17) -0.059(16) 0.014(15) -0.007(19) 0.367(19) -0.04(2) 0 0 0 0 0 0 0 0 0 1.026126 0.881801 0.881801 0.881801 0.881801 0.881801 H(1) 0.923(13) 0 -0.017(10) -0.014(10) 0.275(11) 0.152(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(2) 0.923(13) 0 -0.017(10) -0.014(10) 0.275(11) 0.152(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(3) 0.923(13) 0 -0.017(10) -0.014(10) 0.275(11) 0.152(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(4) 0.923(13) 0 -0.017(10) -0.014(10) 0.275(11) 0.152(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(5) 0.923(13) 0 -0.017(10) -0.014(10) 0.275(11) 0.152(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(6) 0.787(16) 0 -0.057(13) -0.048(13) 0.157(15) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(7) 0.802(18) 0 0.018(15) 0.052(12) 0.176(17) 0.08(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(8) 0.802(18) 0 0.018(15) 0.052(12) 0.176(17) 0.08(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 H(9) 0.787(16) 0 -0.057(13) -0.048(13) 0.157(15) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.208816 1.047038 1.047038 1.047038 1.047038 1.047038 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 FE(1) DUM0 Z FE(1) C(5) X F(1) C(11) Z F(1) C(10) Y C(1) C(5) X C(1) C(2) Y C(2) C(1) X C(2) C(3) Y C(3) C(2) X C(3) C(4) Y C(4) C(3) X C(4) C(5) Y C(5) C(4) X C(5) C(1) Y C(6) C(10) X C(6) C(7) Y C(7) C(6) X C(7) C(8) Y C(8) C(7) X C(8) C(9) Y C(9) C(8) X C(9) C(10) Y C(10) C(9) X C(10) C(6) Y C(11) C(10) X C(11) F(1) Y H(1) C(1) Z H(1) C(5) Y H(2) C(2) Z H(2) C(1) Y H(3) C(3) Z H(3) C(2) Y H(4) C(4) Z H(4) C(3) Y H(5) C(5) Z H(5) C(4) Y H(6) C(6) Z H(6) C(7) Y H(7) C(7) Z H(7) C(8) Y H(8) C(8) Z H(8) C(9) Y H(9) C(9) Z H(9) C(10) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# 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 FE(1) C(1) 2.0465(4) 1_555 1_555 yes FE(1) C(2) 2.0495(3) 1_555 1_555 yes FE(1) C(3) 2.0562(3) 1_555 1_555 yes FE(1) C(4) 2.0581(3) 1_555 1_555 yes FE(1) C(5) 2.0565(3) 1_555 1_555 yes FE(1) C(6) 2.0470(3) 1_555 1_555 yes FE(1) C(7) 2.0526(3) 1_555 1_555 yes FE(1) C(8) 2.0518(3) 1_555 1_555 yes FE(1) C(9) 2.0457(3) 1_555 1_555 yes FE(1) C(10) 2.0534(3) 1_555 1_555 yes F(1) C(11) 1.3584(4) 1_555 1_555 yes C(1) C(2) 1.4331(6) 1_555 1_555 yes C(1) C(5) 1.4323(6) 1_555 1_555 yes C(1) H(1) 1.0760 1_555 1_555 yes C(2) C(3) 1.4243(5) 1_555 1_555 yes C(2) H(2) 1.0760 1_555 1_555 yes C(3) C(4) 1.4238(5) 1_555 1_555 yes C(3) H(3) 1.0760 1_555 1_555 yes C(4) C(5) 1.4267(6) 1_555 1_555 yes C(4) H(4) 1.0760 1_555 1_555 yes C(5) H(5) 1.0760 1_555 1_555 yes C(6) C(7) 1.4291(5) 1_555 1_555 yes C(6) C(10) 1.4400(4) 1_555 1_555 yes C(6) H(6) 1.0760 1_555 1_555 yes C(7) C(8) 1.4325(5) 1_555 1_555 yes C(7) H(7) 1.0760 1_555 1_555 yes C(8) C(9) 1.4315(4) 1_555 1_555 yes C(8) H(8) 1.0760 1_555 1_555 yes C(9) C(10) 1.4399(4) 1_555 1_555 yes C(9) H(9) 1.0760 1_555 1_555 yes C(10) C(11) 1.4507(4) 1_555 1_555 yes C(11) C(11) 1.3450(6) 1_555 5_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(1) FE(1) C(2) 40.960(16) 1_555 1_555 1_555 yes C(1) FE(1) C(3) 68.494(15) 1_555 1_555 1_555 yes C(1) FE(1) C(4) 68.510(17) 1_555 1_555 1_555 yes C(1) FE(1) C(5) 40.861(18) 1_555 1_555 1_555 yes C(1) FE(1) C(6) 107.072(15) 1_555 1_555 1_555 yes C(1) FE(1) C(7) 122.133(17) 1_555 1_555 1_555 yes C(1) FE(1) C(8) 158.149(17) 1_555 1_555 1_555 yes C(1) FE(1) C(9) 159.655(16) 1_555 1_555 1_555 yes C(1) FE(1) C(10) 123.141(15) 1_555 1_555 1_555 yes C(2) FE(1) C(3) 40.595(15) 1_555 1_555 1_555 yes C(2) FE(1) C(4) 68.404(14) 1_555 1_555 1_555 yes C(2) FE(1) C(5) 68.685(16) 1_555 1_555 1_555 yes C(2) FE(1) C(6) 122.256(14) 1_555 1_555 1_555 yes C(2) FE(1) C(7) 106.509(14) 1_555 1_555 1_555 yes C(2) FE(1) C(8) 121.742(14) 1_555 1_555 1_555 yes C(2) FE(1) C(9) 157.938(15) 1_555 1_555 1_555 yes C(2) FE(1) C(10) 159.245(15) 1_555 1_555 1_555 yes C(3) FE(1) C(4) 40.493(14) 1_555 1_555 1_555 yes C(3) FE(1) C(5) 68.291(15) 1_555 1_555 1_555 yes C(3) FE(1) C(6) 158.394(14) 1_555 1_555 1_555 yes C(3) FE(1) C(7) 122.281(14) 1_555 1_555 1_555 yes C(3) FE(1) C(8) 106.963(14) 1_555 1_555 1_555 yes C(3) FE(1) C(9) 122.255(14) 1_555 1_555 1_555 yes C(3) FE(1) C(10) 158.979(14) 1_555 1_555 1_555 yes C(4) FE(1) C(5) 40.578(18) 1_555 1_555 1_555 yes C(4) FE(1) C(6) 159.487(14) 1_555 1_555 1_555 yes C(4) FE(1) C(7) 158.632(16) 1_555 1_555 1_555 yes C(4) FE(1) C(8) 122.800(17) 1_555 1_555 1_555 yes C(4) FE(1) C(9) 107.464(15) 1_555 1_555 1_555 yes C(4) FE(1) C(10) 123.260(13) 1_555 1_555 1_555 yes C(5) FE(1) C(6) 123.081(15) 1_555 1_555 1_555 yes C(5) FE(1) C(7) 158.875(18) 1_555 1_555 1_555 yes C(5) FE(1) C(8) 159.238(18) 1_555 1_555 1_555 yes C(5) FE(1) C(9) 123.195(16) 1_555 1_555 1_555 yes C(5) FE(1) C(10) 107.977(13) 1_555 1_555 1_555 yes C(6) FE(1) C(7) 40.803(13) 1_555 1_555 1_555 yes C(6) FE(1) C(8) 68.850(13) 1_555 1_555 1_555 yes C(6) FE(1) C(9) 69.326(14) 1_555 1_555 1_555 yes C(6) FE(1) C(10) 41.121(12) 1_555 1_555 1_555 yes C(7) FE(1) C(8) 40.856(14) 1_555 1_555 1_555 yes C(7) FE(1) C(9) 69.022(13) 1_555 1_555 1_555 yes C(7) FE(1) C(10) 68.822(12) 1_555 1_555 1_555 yes C(8) FE(1) C(9) 40.896(12) 1_555 1_555 1_555 yes C(8) FE(1) C(10) 68.784(12) 1_555 1_555 1_555 yes C(9) FE(1) C(10) 41.129(12) 1_555 1_555 1_555 yes FE(1) C(1) C(2) 69.630(19) 1_555 1_555 1_555 yes FE(1) C(1) C(5) 69.94(2) 1_555 1_555 1_555 yes FE(1) C(1) H(1) 128.15 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.88(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 126.14 1_555 1_555 1_555 yes C(5) C(1) H(1) 125.92 1_555 1_555 1_555 yes FE(1) C(2) C(1) 69.409(18) 1_555 1_555 1_555 yes FE(1) C(2) C(3) 69.957(17) 1_555 1_555 1_555 yes FE(1) C(2) H(2) 124.34 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.81(3) 1_555 1_555 1_555 yes C(1) C(2) H(2) 123.87 1_555 1_555 1_555 yes C(3) C(2) H(2) 128.28 1_555 1_555 1_555 yes FE(1) C(3) C(2) 69.448(18) 1_555 1_555 1_555 yes FE(1) C(3) C(4) 69.823(18) 1_555 1_555 1_555 yes FE(1) C(3) H(3) 124.31 1_555 1_555 1_555 yes C(2) C(3) C(4) 108.33(3) 1_555 1_555 1_555 yes C(2) C(3) H(3) 123.07 1_555 1_555 1_555 yes C(4) C(3) H(3) 128.55 1_555 1_555 1_555 yes FE(1) C(4) C(3) 69.684(18) 1_555 1_555 1_555 yes FE(1) C(4) C(5) 69.65(2) 1_555 1_555 1_555 yes FE(1) C(4) H(4) 124.05 1_555 1_555 1_555 yes C(3) C(4) C(5) 108.16(3) 1_555 1_555 1_555 yes C(3) C(4) H(4) 125.90 1_555 1_555 1_555 yes C(5) C(4) H(4) 125.87 1_555 1_555 1_555 yes FE(1) C(5) C(1) 69.20(2) 1_555 1_555 1_555 yes FE(1) C(5) C(4) 69.77(2) 1_555 1_555 1_555 yes FE(1) C(5) H(5) 125.21 1_555 1_555 1_555 yes C(1) C(5) C(4) 107.82(3) 1_555 1_555 1_555 yes C(1) C(5) H(5) 125.44 1_555 1_555 1_555 yes C(4) C(5) H(5) 126.71 1_555 1_555 1_555 yes FE(1) C(6) C(7) 69.810(18) 1_555 1_555 1_555 yes FE(1) C(6) C(10) 69.678(17) 1_555 1_555 1_555 yes FE(1) C(6) H(6) 124.58 1_555 1_555 1_555 yes C(7) C(6) C(10) 107.95(3) 1_555 1_555 1_555 yes C(7) C(6) H(6) 126.31 1_555 1_555 1_555 yes C(10) C(6) H(6) 125.72 1_555 1_555 1_555 yes FE(1) C(7) C(6) 69.387(17) 1_555 1_555 1_555 yes FE(1) C(7) C(8) 69.542(17) 1_555 1_555 1_555 yes FE(1) C(7) H(7) 124.03 1_555 1_555 1_555 yes C(6) C(7) C(8) 108.14(3) 1_555 1_555 1_555 yes C(6) C(7) H(7) 123.89 1_555 1_555 1_555 yes C(8) C(7) H(7) 127.88 1_555 1_555 1_555 yes FE(1) C(8) C(7) 69.602(18) 1_555 1_555 1_555 yes FE(1) C(8) C(9) 69.326(17) 1_555 1_555 1_555 yes FE(1) C(8) H(8) 124.11 1_555 1_555 1_555 yes C(7) C(8) C(9) 108.33(3) 1_555 1_555 1_555 yes C(7) C(8) H(8) 124.53 1_555 1_555 1_555 yes C(9) C(8) H(8) 127.04 1_555 1_555 1_555 yes FE(1) C(9) C(8) 69.779(18) 1_555 1_555 1_555 yes FE(1) C(9) C(10) 69.719(17) 1_555 1_555 1_555 yes FE(1) C(9) H(9) 124.76 1_555 1_555 1_555 yes C(8) C(9) C(10) 107.72(3) 1_555 1_555 1_555 yes C(8) C(9) H(9) 128.65 1_555 1_555 1_555 yes C(10) C(9) H(9) 123.62 1_555 1_555 1_555 yes FE(1) C(10) C(6) 69.201(16) 1_555 1_555 1_555 yes FE(1) C(10) C(9) 69.152(16) 1_555 1_555 1_555 yes FE(1) C(10) C(11) 127.63(2) 1_555 1_555 1_555 yes C(6) C(10) C(9) 107.85(3) 1_555 1_555 1_555 yes C(6) C(10) C(11) 123.36(3) 1_555 1_555 1_555 yes C(9) C(10) C(11) 128.78(3) 1_555 1_555 1_555 yes F(1) C(11) C(10) 113.92(3) 1_555 1_555 1_555 yes F(1) C(11) C(11) 116.38(3) 1_555 1_555 5_555 yes C(10) C(11) C(11) 129.65(4) 1_555 1_555 5_555 yes