#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010330.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_2010330 loop_ _publ_author_name 'Ebihara, Masahiro' 'Tsuchiya, Masaki' 'Kawamura, Takashi' _publ_section_title ; A distorted planar palladium complex with maleonitriledithiolato and triphenylphosphine ligands, [Pd(PPh~3~)~2~(mnt)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1880 _journal_page_last 1882 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety '[Pd(C4 N2 S2 )(C18 H15 P )2 ]' _chemical_formula_sum 'C40 H30 N2 P2 Pd S2' _chemical_formula_weight 771.16 _chemical_name_systematic ; cis-bis(triphenylphosphine)(maleonitriledithiolato)palladium ; _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90 _cell_angle_beta 101.070(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.119(2) _cell_length_b 11.039(2) _cell_length_c 17.9710(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 23.0 _cell_measurement_theta_max 30 _cell_measurement_theta_min 25 _cell_volume 1775.4(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN PROCESS (Molecular Structure Corporation, 1989)' _computing_publication_material 'TEXSAN LS' _computing_structure_refinement 'TEXSAN LS' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 23.0 _diffrn_measurement_device 'Rigaku AFC5R diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 5740 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 1.16 _diffrn_standards_decay_% 0.38 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.762 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description prismatic _exptl_crystal_F_000 784.00 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max -0.67 _refine_diff_density_min 1.29 _refine_ls_goodness_of_fit_obs 2.440 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 422 _refine_ls_number_reflns 4281 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.046 _refine_ls_shift/esd_max 0.0190 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ;w = [\s^2^(F~o~) + p^2^(F~o~)^2^/4]^-1^, where p = 0.01 (p is a fudge factor based on multiple measurements for the three standard reflections) ; _refine_ls_wR_factor_obs 0.057 _reflns_number_observed 4281 _reflns_number_total 5740 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file na1118.cif _[local]_cod_data_source_block PdPPh32mnt _[local]_cod_cif_authors_sg_H-M 'P n' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 47 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_cell_volume 1775.4(4) _cod_database_code 2010330 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x, -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 Pd1 0.0304(3) 0.0272(3) 0.0230(3) 0.0012(5) 0.0053(2) -0.0010(4) S1 0.052(2) 0.0350(10) 0.0330(10) -0.0080(10) 0.0150(10) -0.0030(10) S2 0.041(2) 0.0360(10) 0.0280(10) 0.0010(10) 0.0060(10) -0.0060(10) P1 0.0290(10) 0.0280(10) 0.0280(10) 0.0010(10) 0.0030(10) 0.0010(10) P2 0.0390(10) 0.0300(10) 0.0260(10) 0.0010(10) 0.0060(10) -0.0030(10) N1 0.100(10) 0.084(9) 0.069(8) -0.025(8) 0.032(7) 0.014(7) N2 0.110(10) 0.100(10) 0.037(8) 0.028(9) 0.018(9) -0.003(7) C1 0.033(5) 0.040(6) 0.030(5) 0.006(5) 0.011(4) 0.006(4) C2 0.032(6) 0.043(7) 0.026(5) 0.004(5) 0.006(4) 0.008(5) C3 0.052(7) 0.051(8) 0.043(7) -0.007(6) 0.015(6) 0.005(6) C4 0.054(8) 0.058(8) 0.037(6) 0.020(7) 0.014(6) 0.002(6) C5 0.034(5) 0.031(5) 0.026(5) 0.004(4) -0.004(4) 0.001(4) C6 0.040(6) 0.058(7) 0.032(6) -0.002(6) -0.003(5) 0.007(5) C7 0.064(8) 0.064(8) 0.037(6) -0.002(7) 0.009(6) 0.012(6) C8 0.059(8) 0.053(8) 0.038(6) 0.002(7) -0.023(6) -0.001(6) C9 0.038(6) 0.050(7) 0.042(7) -0.003(5) -0.008(5) -0.001(5) C10 0.043(7) 0.045(7) 0.036(6) -0.001(5) 0.004(5) 0.002(5) C11 0.030(5) 0.043(6) 0.023(5) 0.003(5) -0.003(4) -0.001(4) C12 0.035(6) 0.050(7) 0.036(6) -0.003(5) -0.001(5) 0.003(5) C13 0.033(7) 0.068(8) 0.053(8) -0.004(6) 0.006(5) 0.004(7) C14 0.029(6) 0.090(10) 0.050(8) 0.005(7) 0.003(6) 0.002(8) C15 0.044(7) 0.064(8) 0.049(7) 0.019(7) -0.008(5) 0.007(6) C16 0.041(6) 0.044(6) 0.032(6) 0.010(5) -0.002(5) 0.002(5) C17 0.036(5) 0.036(5) 0.025(5) -0.002(5) 0.008(4) 0.001(4) C18 0.049(7) 0.043(6) 0.043(6) 0.015(6) 0.000(5) -0.002(6) C19 0.062(8) 0.049(7) 0.064(8) 0.023(7) 0.007(7) -0.002(7) C20 0.080(10) 0.050(8) 0.075(10) 0.013(8) 0.022(8) -0.021(8) C21 0.068(9) 0.044(7) 0.053(8) -0.005(7) 0.008(7) -0.014(6) C22 0.059(8) 0.036(6) 0.038(6) 0.005(6) 0.004(6) -0.006(5) C23 0.044(7) 0.035(6) 0.028(5) 0.004(5) 0.013(5) -0.004(5) C24 0.054(8) 0.056(8) 0.040(7) 0.003(7) 0.016(6) 0.000(6) C25 0.070(10) 0.070(10) 0.033(8) 0.003(9) 0.019(8) 0.004(7) C26 0.100(10) 0.063(9) 0.053(8) 0.012(9) 0.042(8) 0.017(7) C27 0.057(8) 0.061(9) 0.060(8) -0.001(7) 0.029(7) 0.006(7) C28 0.047(7) 0.054(8) 0.044(6) 0.006(6) 0.011(5) 0.003(6) C29 0.043(6) 0.034(6) 0.037(6) 0.005(5) 0.010(5) 0.001(5) C30 0.054(7) 0.054(7) 0.035(6) 0.006(6) 0.013(5) 0.002(6) C31 0.064(9) 0.067(9) 0.039(7) 0.014(7) -0.001(6) 0.009(6) C32 0.070(10) 0.068(9) 0.057(9) 0.035(8) 0.006(7) 0.005(7) C33 0.068(9) 0.058(9) 0.075(10) 0.027(7) 0.024(8) 0.003(8) C34 0.075(9) 0.047(7) 0.045(7) 0.014(7) 0.020(6) -0.007(6) C35 0.048(7) 0.035(6) 0.034(6) -0.008(5) 0.008(5) -0.003(5) C36 0.048(7) 0.058(8) 0.041(7) -0.003(6) 0.005(5) -0.003(6) C37 0.055(8) 0.080(10) 0.056(8) -0.021(8) -0.005(6) 0.006(8) C38 0.060(10) 0.070(10) 0.100(10) -0.022(9) -0.018(9) -0.015(10) C39 0.13(2) 0.046(9) 0.110(10) -0.030(10) -0.010(10) -0.026(9) C40 0.068(9) 0.046(8) 0.100(10) -0.006(7) 0.017(8) -0.024(8) 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_calc_attached_atom Pd1 0.0000 0.19837(6) 0.0000 0.02680(10) Uani ? ? S1 0.1364(3) 0.3627(3) -0.0305(2) 0.0391(8) Uani ? ? S2 0.0225(3) 0.1104(2) -0.11330(10) 0.0353(8) Uani ? ? P1 -0.0966(3) 0.0191(2) 0.03450(10) 0.0285(6) Uani ? ? P2 -0.0666(3) 0.3188(2) 0.09480(10) 0.0318(8) Uani ? ? N1 0.2660(10) 0.4940(10) -0.1964(7) 0.082(5) Uani ? ? N2 0.095(2) 0.1970(10) -0.3000(7) 0.082(6) Uani ? ? C1 0.1500(10) 0.3313(9) -0.1232(5) 0.034(3) Uani ? ? C2 0.1000(10) 0.2261(10) -0.1581(6) 0.034(3) Uani ? ? C3 0.2160(10) 0.4220(10) -0.1639(7) 0.048(4) Uani ? ? C4 0.1000(10) 0.2080(10) -0.2379(7) 0.049(4) Uani ? ? C5 -0.0110(10) -0.0166(9) 0.1321(5) 0.032(3) Uani ? ? C6 -0.0900(10) -0.0700(10) 0.1825(6) 0.045(4) Uani ? ? C7 -0.0120(10) -0.1040(10) 0.2538(6) 0.055(4) Uani ? ? C8 0.1380(10) -0.0830(10) 0.2745(6) 0.054(4) Uani ? ? C9 0.2180(10) -0.0290(10) 0.2264(6) 0.045(4) Uani ? ? C10 0.1430(10) 0.0060(10) 0.1560(6) 0.042(4) Uani ? ? C11 -0.3000(10) 0.0133(9) 0.0189(5) 0.033(3) Uani ? ? C12 -0.3740(10) -0.0900(10) 0.0336(6) 0.041(4) Uani ? ? C13 -0.5270(10) -0.0940(10) 0.0212(7) 0.052(4) Uani ? ? C14 -0.6060(10) 0.0050(10) -0.0083(7) 0.057(5) Uani ? ? C15 -0.5360(10) 0.1060(10) -0.0246(7) 0.055(4) Uani ? ? C16 -0.3810(10) 0.1120(10) -0.0116(6) 0.040(3) Uani ? ? C17 -0.0540(10) -0.1164(9) -0.0156(5) 0.032(3) Uani ? ? C18 0.0570(10) -0.1980(10) 0.0118(6) 0.046(4) Uani ? ? C19 0.0850(10) -0.2970(10) -0.0275(7) 0.059(4) Uani ? ? C20 0.000(2) -0.3200(10) -0.0971(8) 0.068(5) Uani ? ? C21 -0.1150(10) -0.2410(10) -0.1267(7) 0.056(4) Uani ? ? C22 -0.1430(10) -0.1407(10) -0.0869(6) 0.045(4) Uani ? ? C23 -0.1360(10) 0.2535(10) 0.1753(6) 0.035(3) Uani ? ? C24 -0.0420(10) 0.2390(10) 0.2449(7) 0.049(4) Uani ? ? C25 -0.092(2) 0.1890(10) 0.3053(8) 0.058(5) Uani ? ? C26 -0.238(2) 0.1530(10) 0.2967(8) 0.067(5) Uani ? ? C27 -0.3320(10) 0.1680(10) 0.2291(8) 0.057(4) Uani ? ? C28 -0.2810(10) 0.2180(10) 0.1691(6) 0.048(4) Uani ? ? C29 -0.2170(10) 0.4200(9) 0.0496(6) 0.038(3) Uani ? ? C30 -0.2520(10) 0.4320(10) -0.0289(6) 0.047(4) Uani ? ? C31 -0.3700(10) 0.5050(10) -0.0624(7) 0.058(4) Uani ? ? C32 -0.452(2) 0.5650(10) -0.0197(8) 0.067(5) Uani ? ? C33 -0.420(2) 0.5560(10) 0.0566(8) 0.065(5) Uani ? ? C34 -0.3050(10) 0.4840(10) 0.0923(7) 0.055(4) Uani ? ? C35 0.0890(10) 0.4131(10) 0.1416(6) 0.039(3) Uani ? ? C36 0.2320(10) 0.3680(10) 0.1574(6) 0.050(4) Uani ? ? C37 0.3480(10) 0.4340(10) 0.1961(8) 0.064(5) Uani ? ? C38 0.330(2) 0.543(2) 0.2190(10) 0.083(6) Uani ? ? C39 0.199(2) 0.5920(10) 0.2040(10) 0.100(6) Uani ? ? C40 0.071(2) 0.5290(10) 0.1654(8) 0.071(5) Uani ? ? H6 -0.1981 -0.0858 0.1669 0.0544 Uiso calc C6 H7 -0.0667 -0.1415 0.2908 0.0662 Uiso calc C7 H8 0.1930 -0.1047 0.3255 0.0642 Uiso calc C8 H9 0.3242 -0.0176 0.2421 0.0535 Uiso calc C9 H10 0.1991 0.0474 0.1222 0.0500 Uiso calc C10 H12 -0.3175 -0.1612 0.0523 0.0493 Uiso calc C12 H13 -0.5782 -0.1688 0.0332 0.0642 Uiso calc C13 H14 -0.7142 0.0034 -0.0160 0.0718 Uiso calc C14 H15 -0.5956 0.1757 -0.0450 0.0659 Uiso calc C15 H16 -0.3313 0.1840 -0.0248 0.0534 Uiso calc C16 H18 0.1183 -0.1824 0.0601 0.0553 Uiso calc C18 H19 0.1667 -0.3504 -0.0069 0.0695 Uiso calc C19 H20 0.0176 -0.3922 -0.1250 0.0770 Uiso calc C20 H21 -0.1800 -0.2554 -0.1762 0.0682 Uiso calc C21 H22 -0.2233 -0.0864 -0.1072 0.0561 Uiso calc C22 H24 0.0622 0.2648 0.2504 0.0598 Uiso calc C24 H25 -0.0273 0.1808 0.3545 0.0712 Uiso calc C25 H26 -0.2790 0.1135 0.3371 0.0787 Uiso calc C26 H27 -0.4378 0.1417 0.2219 0.0690 Uiso calc C27 H28 -0.3489 0.2303 0.1203 0.0556 Uiso calc C28 H30 -0.1932 0.3863 -0.0591 0.0558 Uiso calc C30 H31 -0.3922 0.5158 -0.1178 0.0722 Uiso calc C31 H32 -0.5381 0.6147 -0.0434 0.0823 Uiso calc C32 H33 -0.4785 0.6014 0.0875 0.0761 Uiso calc C33 H34 -0.2831 0.4765 0.1471 0.0636 Uiso calc C34 H36 0.2522 0.2858 0.1396 0.0595 Uiso calc C36 H37 0.4482 0.3990 0.2064 0.0777 Uiso calc C37 H38 0.4128 0.5899 0.2459 0.0945 Uiso calc C38 H39 0.1831 0.6761 0.2224 0.1104 Uiso calc C39 H40 -0.0319 0.5676 0.1538 0.0885 Uiso calc C40 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pd1 S1 . . 2.323(3) yes Pd1 S2 . . 2.300(3) yes Pd1 P1 . . 2.299(3) yes Pd1 P2 . . 2.332(3) yes S1 C1 . . 1.730(10) yes S2 C2 . . 1.730(10) yes P1 C5 . . 1.820(9) yes P1 C11 . . 1.820(10) yes P1 C17 . . 1.830(10) yes P2 C23 . . 1.830(10) yes P2 C29 . . 1.830(10) yes P2 C35 . . 1.830(10) yes N1 C3 . . 1.130(10) yes N2 C4 . . 1.11(2) yes C1 C2 . . 1.350(10) yes C1 C3 . . 1.440(10) yes C2 C4 . . 1.45(2) yes C5 C6 . . 1.390(10) no C5 C10 . . 1.410(10) no C6 C7 . . 1.400(10) no C6 H6 . . 0.9867 no C7 C8 . . 1.37(2) no C7 H7 . . 0.9948 no C8 C9 . . 1.37(2) no C8 H8 . . 0.9853 no C9 C10 . . 1.370(10) no C9 H9 . . 0.9645 no C10 H10 . . 0.9832 no C11 C12 . . 1.380(10) no C11 C16 . . 1.370(10) no C12 C13 . . 1.370(10) no C12 H12 . . 0.9622 no C13 C14 . . 1.36(2) no C13 H13 . . 0.9909 no C14 C15 . . 1.35(2) no C14 H14 . . 0.9668 no C15 C16 . . 1.39(2) no C15 H15 . . 0.9702 no C16 H16 . . 0.9693 no C17 C18 . . 1.370(10) no C17 C22 . . 1.400(10) no C18 C19 . . 1.35(2) no C18 H18 . . 0.9539 no C19 C20 . . 1.36(2) no C19 H19 . . 0.9671 no C20 C21 . . 1.39(2) no C20 H20 . . 0.9727 no C21 C22 . . 1.370(10) no C21 H21 . . 0.9826 no C22 H22 . . 0.9647 no C23 C24 . . 1.38(2) no C23 C28 . . 1.36(2) no C24 C25 . . 1.37(2) no C24 H24 . . 0.9798 no C25 C26 . . 1.37(2) no C25 H25 . . 0.9688 no C26 C27 . . 1.35(2) no C26 H26 . . 0.9811 no C27 C28 . . 1.37(2) no C27 H27 . . 0.9917 no C28 H28 . . 0.9805 no C29 C30 . . 1.390(10) no C29 C34 . . 1.400(10) no C30 C31 . . 1.38(2) no C30 H30 . . 0.9780 no C31 C32 . . 1.34(2) no C31 H31 . . 0.9833 no C32 C33 . . 1.35(2) no C32 H32 . . 0.9852 no C33 C34 . . 1.38(2) no C33 H33 . . 0.9794 no C34 H34 . . 0.9688 no C35 C36 . . 1.370(10) no C35 C40 . . 1.37(2) no C36 C37 . . 1.36(2) no C36 H36 . . 0.9937 no C37 C38 . . 1.30(2) no C37 H37 . . 0.9716 no C38 C39 . . 1.30(2) no C38 H38 . . 0.9629 no C39 C40 . . 1.42(2) no C39 H39 . . 1.0028 no C40 H40 . . 1.0145 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source P 0 0.102 0.094 'International Tables' S 0 0.125 0.123 'International Tables' N 0 0.006 0.003 'International Tables' C 0 0.003 0.002 'International Tables' H 0 0.000 0.000 'International Tables' Pd 0 -0.999 1.007 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 1 0 -2 1 -1 -2 2 0 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 S1 Pd1 S2 88.75(10) yes S1 Pd1 P1 170.30(10) yes S1 Pd1 P2 87.31(10) yes S2 Pd1 P1 88.83(10) yes S2 Pd1 P2 165.36(9) yes P1 Pd1 P2 97.28(9) yes Pd1 S1 C1 102.1(4) no Pd1 S2 C2 102.4(4) no Pd1 P1 C5 109.3(3) no Pd1 P1 C11 114.8(4) no Pd1 P1 C17 116.3(3) no C5 P1 C11 112.0(5) no C5 P1 C17 101.9(4) no C11 P1 C17 101.6(5) no Pd1 P2 C23 122.0(4) no Pd1 P2 C29 107.5(3) no Pd1 P2 C35 111.9(4) no C23 P2 C29 104.4(5) no C23 P2 C35 102.4(5) no C29 P2 C35 107.8(5) no S1 C1 C2 122.6(8) no S1 C1 C3 117.5(8) no C2 C1 C3 119.9(10) no S2 C2 C1 123.2(8) no S2 C2 C4 115.8(9) no C1 C2 C4 120.0(10) no N1 C3 C1 178.0(10) no N2 C4 C2 176.0(10) no P1 C5 C6 122.7(8) no P1 C5 C10 118.2(8) no C6 C5 C10 119.0(9) no C5 C6 C7 118.0(10) no C5 C6 H6 120.2419 no C7 C6 H6 121.3040 no C6 C7 C8 120.0(10) no C6 C7 H7 119.3785 no C8 C7 H7 119.7023 no C7 C8 C9 121.0(10) no C7 C8 H8 120.9399 no C9 C8 H8 117.1533 no C8 C9 C10 118.0(10) no C8 C9 H9 119.9173 no C10 C9 H9 121.9509 no C5 C10 C9 121.0(10) no C5 C10 H10 120.1632 no C9 C10 H10 118.1775 no P1 C11 C12 121.3(8) no P1 C11 C16 119.3(8) no C12 C11 C16 119.0(10) no C11 C12 C13 120.0(10) no C11 C12 H12 119.6320 no C13 C12 H12 119.4331 no C12 C13 C14 119.0(10) no C12 C13 H13 119.5993 no C14 C13 H13 121.2722 no C13 C14 C15 120.0(10) no C13 C14 H14 119.5726 no C15 C14 H14 119.6349 no C14 C15 C16 120.0(10) no C14 C15 H15 118.6748 no C16 C15 H15 120.6236 no C11 C16 C15 119.0(10) no C11 C16 H16 120.5788 no C15 C16 H16 120.2576 no P1 C17 C18 124.8(7) no P1 C17 C22 117.9(8) no C18 C17 C22 117.2(9) no C17 C18 C19 122.9(10) no C17 C18 H18 118.3720 no C19 C18 H18 118.6925 no C18 C19 C20 119.0(10) no C18 C19 H19 120.2717 no C20 C19 H19 119.9104 no C19 C20 C21 119.0(10) no C19 C20 H20 120.2446 no C21 C20 H20 120.4182 no C20 C21 C22 120.0(10) no C20 C21 H21 121.6763 no C22 C21 H21 117.6722 no C17 C22 C21 120.0(10) no C17 C22 H22 119.2467 no C21 C22 H22 120.6767 no P2 C23 C24 121.0(9) no P2 C23 C28 121.5(9) no C24 C23 C28 117.0(10) no C23 C24 C25 121.0(10) no C23 C24 H24 118.4766 no C25 C24 H24 119.9559 no C24 C25 C26 119.0(10) no C24 C25 H25 121.6752 no C26 C25 H25 118.8974 no C25 C26 C27 119.0(10) no C25 C26 H26 123.0982 no C27 C26 H26 116.8736 no C26 C27 C28 120.0(10) no C26 C27 H27 121.0240 no C28 C27 H27 118.8512 no C23 C28 C27 121.0(10) no C23 C28 H28 118.1851 no C27 C28 H28 120.4061 no P2 C29 C30 121.1(8) no P2 C29 C34 121.4(8) no C30 C29 C34 117.0(10) no C29 C30 C31 120.0(10) no C29 C30 H30 117.8515 no C31 C30 H30 121.6274 no C30 C31 C32 120.0(10) no C30 C31 H31 120.0768 no C32 C31 H31 119.4712 no C31 C32 C33 120.0(10) no C31 C32 H32 120.6722 no C33 C32 H32 118.6394 no C32 C33 C34 120.0(10) no C32 C33 H33 120.2117 no C34 C33 H33 118.8560 no C29 C34 C33 120.0(10) no C29 C34 H34 119.2781 no C33 C34 H34 120.6659 no P2 C35 C36 120.9(9) no P2 C35 C40 123.1(10) no C36 C35 C40 115.0(10) no C35 C36 C37 122.0(10) no C35 C36 H36 119.1005 no C37 C36 H36 118.8075 no C36 C37 C38 121.0(10) no C36 C37 H37 119.7419 no C38 C37 H37 118.6608 no C37 C38 C39 119.0(10) no C37 C38 H38 121.5351 no C39 C38 H38 118.8965 no C38 C39 C40 122.0(10) no C38 C39 H39 120.2188 no C40 C39 H39 117.2368 no C35 C40 C39 118.0(10) no C35 C40 H40 119.1700 no C39 C40 H40 122.4836 no _journal_paper_doi 10.1107/S0108270194008516