#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005506.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005506 loop_ _publ_author_name 'Jones, P. G.' 'Bembenek, E.' _publ_section_title ; Derivatives of Bis(diphenylphosphino)difluoromethane: the Disulfide Ph~2~P(= S)CF~2~P(= S)Ph~2~ and the Bis[chlorogold(I)] Complex Ph~2~P(AuCl)CF~2~P(AuCl)Ph~2~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2396 _journal_page_last 2399 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Au2 Cl2 (C25 H20 F2 P2)]' _chemical_formula_sum 'C25 H20 Au2 Cl2 F2 P2' _chemical_formula_weight 885.18 _chemical_name_systematic ; Difluorobis(diphenylphosphino)methane bis(chlorogold(I)) ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.998(4) _cell_length_b 13.719(3) _cell_length_c 13.873(3) _cell_measurement_reflns_used 50 _cell_measurement_temperature 178(2) _cell_measurement_theta_max 11.4 _cell_measurement_theta_min 10 _cell_volume 2473.8(11) _computing_cell_refinement 'Nicolet P3' _computing_data_collection 'Nicolet P3 (Nicolet, 1987)' _computing_data_reduction 'XSCANS (Fait, 1991)' _computing_molecular_graphics 'XP (Siemens, 1984)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 178(2) _diffrn_measurement_device 'Siemens R3' _diffrn_measurement_method \w-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0652 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 6151 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_theta_min 3.13 _diffrn_standards_decay_% 4 _diffrn_standards_interval_count 147 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 12.221 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.610 _exptl_absorpt_correction_type '\y scans (XEMP; Nicolet, 1987)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.377 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1640 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _refine_diff_density_max '2.003 adjacent to Au atoms' _refine_diff_density_min '-1.647 adjacent to Au atoms' _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -0.006(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.974 _refine_ls_goodness_of_fit_obs 1.001 _refine_ls_hydrogen_treatment riding _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 5693 _refine_ls_number_restraints 236 _refine_ls_restrained_S_all 0.955 _refine_ls_restrained_S_obs 0.976 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_obs 0.0405 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0945 _refine_ls_wR_factor_obs 0.0864 _reflns_number_observed 4560 _reflns_number_total 5693 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file fg1184.cif _[local]_cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2005506 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Au1 0.0266(2) 0.0261(2) 0.0267(2) -0.0011(2) 0.0021(2) 0.0027(2) Au2 0.0235(2) 0.0260(2) 0.0293(2) -0.0024(2) 0.0026(2) -0.0033(2) P1 0.0241(14) 0.0241(14) 0.0236(14) -0.0015(11) 0.0017(12) 0.0000(11) P2 0.0262(14) 0.0220(13) 0.0261(14) -0.0006(11) 0.0005(11) -0.0022(12) Cl1 0.0307(13) 0.0356(15) 0.0321(14) -0.0005(12) 0.0076(11) 0.0078(12) Cl2 0.0216(13) 0.0329(14) 0.0325(14) -0.0013(10) 0.0043(11) -0.0100(11) C1 0.025(5) 0.025(5) 0.017(5) -0.001(4) 0.001(4) -0.004(4) F1 0.032(3) 0.022(3) 0.042(3) 0.001(2) -0.008(4) 0.000(3) F2 0.022(3) 0.035(4) 0.040(4) -0.009(3) 0.003(3) -0.006(3) C11 0.019(5) 0.023(5) 0.031(5) 0.002(4) 0.000(4) 0.002(4) C12 0.023(5) 0.035(5) 0.019(5) 0.000(4) 0.008(5) 0.004(5) C13 0.034(6) 0.023(5) 0.042(6) 0.005(5) -0.006(5) -0.003(5) C14 0.040(6) 0.022(5) 0.033(6) -0.006(5) 0.003(5) -0.003(5) C15 0.042(6) 0.034(6) 0.031(6) -0.016(5) 0.007(6) 0.006(5) C16 0.030(6) 0.035(6) 0.028(6) 0.005(5) 0.006(5) 0.000(5) C21 0.033(5) 0.027(5) 0.017(5) -0.003(5) -0.003(5) -0.003(4) C22 0.030(5) 0.027(5) 0.021(5) 0.001(5) 0.009(5) -0.002(5) C23 0.032(6) 0.038(6) 0.028(6) -0.012(5) -0.005(5) -0.005(5) C24 0.029(5) 0.042(6) 0.029(6) -0.010(5) 0.002(5) 0.002(5) C25 0.042(6) 0.038(6) 0.040(7) 0.012(5) -0.018(6) -0.004(6) C26 0.043(6) 0.025(5) 0.032(6) -0.006(5) 0.002(6) 0.008(5) C31 0.038(6) 0.030(5) 0.023(5) 0.001(5) -0.010(5) 0.004(4) C32 0.033(6) 0.028(5) 0.045(7) -0.002(5) 0.005(6) -0.003(5) C33 0.055(7) 0.029(5) 0.035(7) 0.015(6) 0.005(6) -0.006(5) C34 0.073(8) 0.027(5) 0.023(6) 0.012(6) -0.010(7) -0.004(5) C35 0.062(7) 0.032(6) 0.035(7) -0.010(6) -0.003(7) 0.006(6) C36 0.033(6) 0.037(6) 0.026(6) -0.006(5) 0.000(5) -0.001(5) C41 0.033(6) 0.025(5) 0.035(5) -0.005(5) 0.009(5) 0.002(5) C42 0.022(5) 0.042(7) 0.031(5) 0.013(5) -0.001(5) -0.006(5) C43 0.039(7) 0.036(6) 0.036(6) 0.010(5) -0.011(6) -0.006(5) C44 0.035(6) 0.039(6) 0.031(6) 0.001(5) -0.012(5) -0.004(5) C45 0.026(5) 0.033(6) 0.038(6) -0.005(5) 0.000(5) 0.007(5) C46 0.034(6) 0.026(5) 0.034(5) 0.000(5) 0.008(5) 0.008(5) loop_ _atom_site_label _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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Au1 0.43218(3) 0.31964(3) 0.83491(3) 0.02645(10) Uani d . 1 Au Au2 0.27217(3) 0.26527(3) 0.67377(3) 0.02627(10) Uani d . 1 Au P1 0.5197(2) 0.3729(2) 0.7077(2) 0.0239(6) Uani d . 1 P P2 0.3946(2) 0.2380(2) 0.5643(2) 0.0248(6) Uani d . 1 P Cl1 0.3519(2) 0.2602(2) 0.9702(2) 0.0328(6) Uani d . 1 Cl Cl2 0.1367(2) 0.2987(2) 0.7749(2) 0.0290(6) Uani d . 1 Cl C1 0.5252(8) 0.2694(8) 0.6176(7) 0.022(2) Uani d U 1 C F1 0.5574(4) 0.1876(4) 0.6666(5) 0.0322(13) Uani d U 1 F F2 0.5964(5) 0.2857(4) 0.5491(5) 0.0322(15) Uani d U 1 F C11 0.4665(7) 0.4723(8) 0.6370(7) 0.024(2) Uani d DU 1 C C12 0.3759(7) 0.5141(7) 0.6685(8) 0.026(2) Uani d DU 1 C H12 0.3437(7) 0.4916(7) 0.7258(8) 0.031 Uiso calc R 1 H C13 0.3323(9) 0.5892(8) 0.6157(9) 0.033(2) Uani d DU 1 C H13 0.2702(9) 0.6186(8) 0.6372(9) 0.040 Uiso calc R 1 H C14 0.3788(8) 0.6219(8) 0.5312(8) 0.031(2) Uani d DU 1 C H14 0.3486(8) 0.6730(8) 0.4948(8) 0.038 Uiso calc R 1 H C15 0.4705(9) 0.5786(8) 0.5006(9) 0.036(2) Uani d DU 1 C H15 0.5034(9) 0.6006(8) 0.4434(9) 0.043 Uiso calc R 1 H C16 0.5134(9) 0.5030(8) 0.5542(8) 0.031(2) Uani d DU 1 C H16 0.5752(9) 0.4729(8) 0.5332(8) 0.037 Uiso calc R 1 H C21 0.6535(9) 0.4005(7) 0.7294(7) 0.026(2) Uani d DU 1 C C22 0.6935(8) 0.4943(8) 0.7153(7) 0.026(2) Uani d DU 1 C H22 0.6499(8) 0.5448(8) 0.6924(7) 0.031 Uiso calc R 1 H C23 0.7953(8) 0.5141(9) 0.7345(8) 0.033(2) Uani d DU 1 C H23 0.8220(8) 0.5779(9) 0.7248(8) 0.039 Uiso calc R 1 H C24 0.8585(9) 0.4404(7) 0.7679(8) 0.034(2) Uani d DU 1 C H24 0.9290(9) 0.4538(7) 0.7799(8) 0.040 Uiso calc R 1 H C25 0.8207(9) 0.3469(9) 0.7842(9) 0.040(3) Uani d DU 1 C H25 0.8643(9) 0.2969(9) 0.8082(9) 0.048 Uiso calc R 1 H C26 0.7189(9) 0.3286(8) 0.7649(8) 0.033(2) Uani d DU 1 C H26 0.6923(9) 0.2651(8) 0.7762(8) 0.040 Uiso calc R 1 H C31 0.4096(8) 0.1138(8) 0.5249(7) 0.030(2) Uani d DU 1 C C32 0.5005(9) 0.0783(8) 0.4864(8) 0.035(3) Uani d DU 1 C H32 0.5578(9) 0.1205(8) 0.4784(8) 0.042 Uiso calc R 1 H C33 0.5081(10) -0.0198(9) 0.4591(9) 0.040(3) Uani d DU 1 C H33 0.5706(10) -0.0442(9) 0.4329(9) 0.048 Uiso calc R 1 H C34 0.4248(9) -0.0810(9) 0.4704(8) 0.041(3) Uani d DU 1 C H34 0.4302(9) -0.1474(9) 0.4516(8) 0.049 Uiso calc R 1 H C35 0.3339(11) -0.0467(8) 0.5086(9) 0.043(3) Uani d DU 1 C H35 0.2767(11) -0.0891(8) 0.5168(9) 0.052 Uiso calc R 1 H C36 0.3271(9) 0.0502(8) 0.5347(8) 0.032(2) Uani d DU 1 C H36 0.2641(9) 0.0741(8) 0.5601(8) 0.038 Uiso calc R 1 H C41 0.3814(8) 0.3162(8) 0.4599(8) 0.031(2) Uani d DU 1 C C42 0.3027(8) 0.3842(8) 0.4582(8) 0.032(2) Uani d DU 1 C H42 0.2553(8) 0.3885(8) 0.5101(8) 0.038 Uiso calc R 1 H C43 0.2941(9) 0.4457(8) 0.3801(8) 0.037(3) Uani d DU 1 C H43 0.2409(9) 0.4932(8) 0.3785(8) 0.044 Uiso calc R 1 H C44 0.3613(8) 0.4388(9) 0.3050(8) 0.035(3) Uani d DU 1 C H44 0.3557(8) 0.4831(9) 0.2526(8) 0.042 Uiso calc R 1 H C45 0.4370(9) 0.3690(8) 0.3037(8) 0.032(2) Uani d DU 1 C H45 0.4821(9) 0.3636(8) 0.2500(8) 0.039 Uiso calc R 1 H C46 0.4468(8) 0.3066(8) 0.3813(8) 0.031(2) Uani d DU 1 C H46 0.4981(8) 0.2573(8) 0.3809(8) 0.037 Uiso calc R 1 H 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag P1 Au1 Cl1 176.12(11) y P1 Au1 Au2 81.48(8) y Cl1 Au1 Au2 101.33(8) y P2 Au2 Cl2 174.65(10) y P2 Au2 Au1 92.98(8) y Cl2 Au2 Au1 91.46(7) y C21 P1 C11 107.4(4) y C21 P1 C1 103.4(5) y C11 P1 C1 102.8(5) y C21 P1 Au1 115.5(3) y C11 P1 Au1 118.7(3) y C1 P1 Au1 107.3(3) y C31 P2 C41 109.2(5) y C31 P2 C1 103.7(5) y C41 P2 C1 105.2(5) y C31 P2 Au2 116.3(3) y C41 P2 Au2 112.2(3) y C1 P2 Au2 109.5(3) y F2 C1 F1 105.9(8) y F2 C1 P1 111.6(7) y F1 C1 P1 107.2(6) y F2 C1 P2 112.2(7) y F1 C1 P2 106.2(7) y P1 C1 P2 113.2(5) y C16 C11 C12 121.2(10) ? C16 C11 P1 121.0(8) ? C12 C11 P1 117.8(7) ? C11 C12 C13 119.4(10) ? C12 C13 C14 120.4(10) ? C13 C14 C15 119.3(11) ? C16 C15 C14 119.7(10) ? C11 C16 C15 120.0(10) ? C26 C21 C22 118.2(10) ? C26 C21 P1 119.9(8) ? C22 C21 P1 121.8(8) ? C23 C22 C21 120.7(10) ? C22 C23 C24 119.4(10) ? C23 C24 C25 121.3(11) ? C26 C25 C24 118.5(10) ? C25 C26 C21 121.9(10) ? C32 C31 C36 118.3(10) ? C32 C31 P2 122.8(8) ? C36 C31 P2 118.8(8) ? C31 C32 C33 120.1(11) ? C34 C33 C32 119.9(11) ? C33 C34 C35 120.7(11) ? C34 C35 C36 118.9(11) ? C35 C36 C31 122.1(11) ? C42 C41 C46 120.2(11) ? C42 C41 P2 118.9(8) ? C46 C41 P2 120.9(8) ? C43 C42 C41 119.1(10) ? C44 C43 C42 120.4(11) ? C43 C44 C45 121.2(11) ? C44 C45 C46 119.2(10) ? C45 C46 C41 119.8(10) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Au1 P1 2.223(3) y Au1 Cl1 2.297(3) y Au1 Au2 3.1432(8) y Au2 P2 2.232(3) y Au2 Cl2 2.298(3) y P1 C21 1.805(11) y P1 C11 1.817(11) y P1 C1 1.893(10) y P2 C31 1.799(11) y P2 C41 1.811(12) y P2 C1 1.900(10) y C1 F2 1.345(11) y C1 F1 1.377(12) y C11 C16 1.367(13) ? C11 C12 1.381(12) ? C12 C13 1.385(14) ? C13 C14 1.393(14) ? C14 C15 1.397(14) ? C15 C16 1.392(14) ? C21 C26 1.392(13) ? C21 C22 1.402(13) ? C22 C23 1.377(13) ? C23 C24 1.383(14) ? C24 C25 1.392(14) ? C25 C26 1.373(14) ? C31 C32 1.386(13) ? C31 C36 1.389(13) ? C32 C33 1.402(14) ? C33 C34 1.38(2) ? C34 C35 1.38(2) ? C35 C36 1.381(14) ? C41 C42 1.386(13) ? C41 C46 1.389(13) ? C42 C43 1.377(14) ? C43 C44 1.363(14) ? C44 C45 1.373(13) ? C45 C46 1.381(13) ? 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 P1 Au1 Au2 P2 31.45(11) Cl1 Au1 Au2 P2 -145.84(10) P1 Au1 Au2 Cl2 -145.56(10) Cl1 Au1 Au2 Cl2 37.15(10) Cl1 Au1 P1 C21 -30.1(17) Au2 Au1 P1 C21 -166.8(4) Cl1 Au1 P1 C11 -159.7(15) Au2 Au1 P1 C11 63.5(4) Cl1 Au1 P1 C1 84.5(16) Au2 Au1 P1 C1 -52.2(3) Cl2 Au2 P2 C31 -101.2(11) Au1 Au2 P2 C31 112.7(4) Cl2 Au2 P2 C41 25.4(12) Au1 Au2 P2 C41 -120.7(4) Cl2 Au2 P2 C1 141.7(10) Au1 Au2 P2 C1 -4.3(4) C21 P1 C1 F2 -42.6(8) C11 P1 C1 F2 69.0(8) Au1 P1 C1 F2 -165.1(6) C21 P1 C1 F1 72.9(7) C11 P1 C1 F1 -175.4(6) Au1 P1 C1 F1 -49.6(7) C21 P1 C1 P2 -170.3(5) C11 P1 C1 P2 -58.7(6) Au1 P1 C1 P2 67.2(5) C31 P2 C1 F2 75.8(8) C41 P2 C1 F2 -38.8(8) Au2 P2 C1 F2 -159.5(6) C31 P2 C1 F1 -39.5(7) C41 P2 C1 F1 -154.1(6) Au2 P2 C1 F1 85.2(6) C31 P2 C1 P1 -156.9(5) C41 P2 C1 P1 88.5(6) Au2 P2 C1 P1 -32.2(6) C21 P1 C11 C16 51.6(11) C1 P1 C11 C16 -57.1(10) Au1 P1 C11 C16 -175.2(8) C21 P1 C11 C12 -130.0(8) C1 P1 C11 C12 121.4(8) Au1 P1 C11 C12 3.2(9) C16 C11 C12 C13 -0.7(15) P1 C11 C12 C13 -179.1(8) C11 C12 C13 C14 0.5(15) C12 C13 C14 C15 -0.5(16) C13 C14 C15 C16 0.6(17) C12 C11 C16 C15 0.8(17) P1 C11 C16 C15 179.2(9) C14 C15 C16 C11 -0.8(18) C11 P1 C21 C26 -167.1(9) C1 P1 C21 C26 -58.9(10) Au1 P1 C21 C26 57.9(10) C11 P1 C21 C22 15.7(10) C1 P1 C21 C22 123.9(8) Au1 P1 C21 C22 -119.3(8) C26 C21 C22 C23 1.3(15) P1 C21 C22 C23 178.5(8) C21 C22 C23 C24 0.0(15) C22 C23 C24 C25 -1.2(18) C23 C24 C25 C26 1.0(19) C24 C25 C26 C21 0.3(19) C22 C21 C26 C25 -1.5(17) P1 C21 C26 C25 -178.7(9) C41 P2 C31 C32 75.6(10) C1 P2 C31 C32 -36.1(10) Au2 P2 C31 C32 -156.3(8) C41 P2 C31 C36 -105.3(9) C1 P2 C31 C36 143.0(9) Au2 P2 C31 C36 22.8(10) C36 C31 C32 C33 -0.6(16) P2 C31 C32 C33 178.5(9) C31 C32 C33 C34 0.2(17) C32 C33 C34 C35 -0.2(18) C33 C34 C35 C36 0.5(19) C34 C35 C36 C31 -0.9(19) C32 C31 C36 C35 0.9(17) P2 C31 C36 C35 -178.2(10) C31 P2 C41 C42 132.1(9) C1 P2 C41 C42 -117.2(9) Au2 P2 C41 C42 1.7(10) C31 P2 C41 C46 -46.0(11) C1 P2 C41 C46 64.7(10) Au2 P2 C41 C46 -176.4(8) C46 C41 C42 C43 -3.7(16) P2 C41 C42 C43 178.2(9) C41 C42 C43 C44 0.8(16) C42 C43 C44 C45 2.0(18) C43 C44 C45 C46 -1.9(17) C44 C45 C46 C41 -1.0(17) C42 C41 C46 C45 3.8(17) P2 C41 C46 C45 -178.2(9)