# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data___100714_PdOH2_fromCHCl3_7 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C27 H25 Cl N O P Pd ' _chemical_formula_moiety 'C27 H25 Cl N O P Pd ' _chemical_formula_weight 552.33 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,+Z 3 +X,1/2-Y,1/2+Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,-Z 7 -X,1/2+Y,1/2-Z 8 1/2+X,+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 18.121(9) _cell_length_b 9.620(5) _cell_length_c 27.973(15) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4876(4) _cell_formula_units_Z 8 _cell_measurement_reflns_used 6707 _cell_measurement_theta_min 1.8 _cell_measurement_theta_max 31.1 _cell_measurement_temperature 223.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour white _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2240.00 _exptl_absorpt_coefficient_mu 0.956 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.820 _exptl_absorpt_correction_T_max 0.826 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 223.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 33583 _diffrn_reflns_av_R_equivalents 0.115 _diffrn_reflns_theta_max 31.35 _diffrn_measured_fraction_theta_max 0.599 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 38 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4796 _reflns_number_gt 2751 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.1503 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4796 _refine_ls_number_parameters 290 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.36 _refine_diff_density_min -1.05 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.999 1.007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd(1) Pd 0.54133(3) 0.22167(5) 0.115617(18) 0.03826(18) Uani 1.00 1 d . . . Cl(1) Cl 0.61237(9) 0.0302(2) 0.14407(7) 0.0597(5) Uani 1.00 1 d . . . P(1) P 0.43296(9) 0.11326(18) 0.13158(6) 0.0362(4) Uani 1.00 1 d . . . O(1) O 0.7222(2) 0.4746(5) 0.17377(19) 0.0699(15) Uani 1.00 1 d . . . N(1) N 0.6370(2) 0.3356(6) 0.1001(2) 0.0496(14) Uani 1.00 1 d . . . C(1) C 0.6223(4) 0.4553(8) 0.0819(2) 0.0559(19) Uani 1.00 1 d . . . C(2) C 0.5462(3) 0.4910(6) 0.0737(2) 0.0424(15) Uani 1.00 1 d . . . C(3) C 0.5268(4) 0.6160(7) 0.0514(2) 0.0529(18) Uani 1.00 1 d . . . C(4) C 0.4537(4) 0.6453(7) 0.0422(2) 0.0544(19) Uani 1.00 1 d . . . C(5) C 0.4006(4) 0.5496(7) 0.0544(2) 0.0521(18) Uani 1.00 1 d . . . C(6) C 0.4209(3) 0.4225(7) 0.0763(2) 0.0454(16) Uani 1.00 1 d . . . C(7) C 0.3420(3) 0.4051(7) 0.2181(2) 0.0508(18) Uani 1.00 1 d . . . C(8) C 0.4396(3) -0.0352(6) 0.1723(2) 0.0367(14) Uani 1.00 1 d . . . C(9) C 0.3906(3) 0.3303(7) 0.1898(2) 0.0426(16) Uani 1.00 1 d . . . C(10) C 0.3645(3) 0.2230(6) 0.1619(2) 0.0329(13) Uani 1.00 1 d . . . C(11) C 0.2897(3) 0.1942(6) 0.1615(2) 0.0408(15) Uani 1.00 1 d . . . C(12) C 0.2414(3) 0.2703(7) 0.1888(2) 0.0496(18) Uani 1.00 1 d . . . C(13) C 0.2674(3) 0.3763(7) 0.2175(2) 0.0503(18) Uani 1.00 1 d . . . C(14) C 0.3886(3) 0.0397(6) 0.0785(2) 0.0378(15) Uani 1.00 1 d . . . C(15) C 0.4154(3) 0.0805(7) 0.0338(2) 0.0472(17) Uani 1.00 1 d . . . C(16) C 0.3816(4) 0.0282(8) -0.0072(2) 0.064(2) Uani 1.00 1 d . . . C(17) C 0.3248(4) -0.0640(9) -0.0035(2) 0.067(2) Uani 1.00 1 d . . . C(18) C 0.2982(3) -0.1074(8) 0.0399(2) 0.059(2) Uani 1.00 1 d . . . C(19) C 0.3319(3) -0.0545(7) 0.0816(2) 0.0472(17) Uani 1.00 1 d . . . C(20) C 0.4938(3) 0.3915(6) 0.0863(2) 0.0420(15) Uani 1.00 1 d . . . C(21) C 0.4642(3) -0.1615(6) 0.1561(2) 0.0431(15) Uani 1.00 1 d . . . C(22) C 0.4719(3) -0.2742(7) 0.1870(3) 0.0538(19) Uani 1.00 1 d . . . C(23) C 0.4534(3) -0.2594(7) 0.2351(3) 0.054(2) Uani 1.00 1 d . . . C(24) C 0.4299(3) -0.1328(7) 0.2515(2) 0.0505(18) Uani 1.00 1 d . . . C(25) C 0.4221(3) -0.0213(6) 0.2206(2) 0.0392(15) Uani 1.00 1 d . . . C(26) C 0.7143(3) 0.3016(7) 0.1111(2) 0.0474(17) Uani 1.00 1 d . . . C(27) C 0.7297(3) 0.3307(7) 0.1625(2) 0.0544(19) Uani 1.00 1 d . . . H(1) H 0.7626 0.5140 0.1703 0.084 Uiso 1.00 1 c R . . H(4) H 0.6603 0.5180 0.0743 0.067 Uiso 1.00 1 c R . . H(5) H 0.5636 0.6800 0.0428 0.064 Uiso 1.00 1 c R . . H(6) H 0.4403 0.7297 0.0276 0.065 Uiso 1.00 1 c R . . H(7) H 0.3507 0.5686 0.0482 0.063 Uiso 1.00 1 c R . . H(8) H 0.3840 0.3578 0.0843 0.054 Uiso 1.00 1 c R . . H(9) H 0.3601 0.4763 0.2380 0.061 Uiso 1.00 1 c R . . H(10) H 0.4411 0.3526 0.1896 0.051 Uiso 1.00 1 c R . . H(11) H 0.2717 0.1216 0.1422 0.049 Uiso 1.00 1 c R . . H(12) H 0.1906 0.2502 0.1880 0.059 Uiso 1.00 1 c R . . H(13) H 0.2347 0.4284 0.2364 0.060 Uiso 1.00 1 c R . . H(14) H 0.4555 0.1421 0.0314 0.057 Uiso 1.00 1 c R . . H(15) H 0.3981 0.0567 -0.0375 0.077 Uiso 1.00 1 c R . . H(16) H 0.3032 -0.0988 -0.0316 0.080 Uiso 1.00 1 c R . . H(17) H 0.2587 -0.1706 0.0418 0.070 Uiso 1.00 1 c R . . H(18) H 0.3154 -0.0840 0.1118 0.057 Uiso 1.00 1 c R . . H(19) H 0.4761 -0.1722 0.1236 0.052 Uiso 1.00 1 c R . . H(20) H 0.4895 -0.3598 0.1755 0.065 Uiso 1.00 1 c R . . H(21) H 0.4570 -0.3355 0.2561 0.065 Uiso 1.00 1 c R . . H(22) H 0.4189 -0.1215 0.2841 0.061 Uiso 1.00 1 c R . . H(23) H 0.4050 0.0644 0.2324 0.047 Uiso 1.00 1 c R . . H(24) H 0.7472 0.3573 0.0909 0.057 Uiso 1.00 1 c R . . H(25) H 0.7236 0.2032 0.1043 0.057 Uiso 1.00 1 c R . . H(26) H 0.6956 0.2767 0.1823 0.065 Uiso 1.00 1 c R . . H(27) H 0.7800 0.3005 0.1701 0.065 Uiso 1.00 1 c R . . 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 Pd(1) 0.0317(2) 0.0379(3) 0.0452(3) -0.0007(2) 0.0016(2) 0.0036(2) Cl(1) 0.0375(9) 0.0524(11) 0.0893(14) 0.0054(8) -0.0039(9) 0.0167(10) P(1) 0.0311(8) 0.0364(9) 0.0410(9) -0.0005(7) -0.0011(7) 0.0034(8) O(1) 0.066(3) 0.056(3) 0.088(3) -0.012(2) -0.002(2) -0.007(3) N(1) 0.040(3) 0.050(3) 0.058(3) -0.010(2) 0.011(2) 0.004(3) C(1) 0.058(4) 0.055(5) 0.055(4) -0.011(3) 0.020(3) -0.006(4) C(2) 0.044(3) 0.039(4) 0.044(3) -0.007(3) 0.003(3) -0.003(3) C(3) 0.064(5) 0.050(4) 0.044(4) -0.005(3) 0.007(3) 0.006(3) C(4) 0.071(5) 0.035(4) 0.058(4) 0.012(3) 0.009(3) 0.006(3) C(5) 0.056(4) 0.048(4) 0.052(4) 0.000(3) -0.000(3) 0.007(3) C(6) 0.055(4) 0.040(4) 0.042(4) 0.002(3) -0.001(3) 0.012(3) C(7) 0.053(4) 0.035(4) 0.064(4) -0.001(3) 0.001(3) -0.012(3) C(8) 0.034(3) 0.033(3) 0.043(3) -0.001(2) -0.004(2) 0.008(3) C(9) 0.036(3) 0.043(4) 0.048(4) 0.001(3) -0.003(3) 0.001(3) C(10) 0.030(3) 0.043(3) 0.026(3) 0.007(2) -0.000(2) 0.002(2) C(11) 0.040(3) 0.036(4) 0.046(4) -0.001(2) 0.001(3) 0.000(3) C(12) 0.032(3) 0.050(4) 0.067(4) -0.001(3) 0.009(3) 0.002(3) C(13) 0.047(4) 0.049(4) 0.054(4) 0.011(3) 0.009(3) 0.008(3) C(14) 0.032(3) 0.040(3) 0.041(3) 0.003(2) -0.007(2) 0.002(3) C(15) 0.058(4) 0.044(4) 0.039(4) 0.002(3) -0.006(3) -0.001(3) C(16) 0.085(5) 0.061(5) 0.048(4) 0.013(4) 0.002(4) -0.002(4) C(17) 0.077(5) 0.069(5) 0.054(5) 0.011(4) -0.027(4) -0.015(4) C(18) 0.040(4) 0.063(5) 0.073(5) 0.004(3) -0.011(3) -0.017(4) C(19) 0.048(4) 0.045(4) 0.049(4) -0.000(3) 0.002(3) -0.003(3) C(20) 0.043(3) 0.042(4) 0.041(3) 0.003(3) 0.003(3) -0.003(3) C(21) 0.043(3) 0.037(3) 0.049(4) 0.004(3) -0.003(3) -0.001(3) C(22) 0.053(4) 0.031(3) 0.078(6) 0.007(3) -0.012(3) -0.001(3) C(23) 0.043(4) 0.046(4) 0.074(5) -0.010(3) -0.014(3) 0.024(4) C(24) 0.041(3) 0.059(5) 0.051(4) -0.007(3) -0.007(3) 0.017(3) C(25) 0.034(3) 0.039(4) 0.044(4) -0.002(2) -0.004(2) 0.001(3) C(26) 0.038(3) 0.047(4) 0.057(4) 0.002(3) 0.008(3) 0.003(3) C(27) 0.043(4) 0.047(4) 0.073(5) -0.006(3) 0.005(3) -0.002(4) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pd(1) Cl(1) 2.3837(19) yes . . Pd(1) P(1) 2.2679(17) yes . . Pd(1) N(1) 2.097(5) yes . . Pd(1) C(20) 2.022(6) yes . . P(1) C(8) 1.829(6) yes . . P(1) C(10) 1.837(6) yes . . P(1) C(14) 1.830(6) yes . . O(1) C(27) 1.425(9) yes . . N(1) C(1) 1.288(10) yes . . N(1) C(26) 1.471(8) yes . . C(1) C(2) 1.439(9) yes . . C(2) C(3) 1.399(9) yes . . C(2) C(20) 1.393(9) yes . . C(3) C(4) 1.378(10) yes . . C(4) C(5) 1.374(10) yes . . C(5) C(6) 1.416(9) yes . . C(6) C(20) 1.382(9) yes . . C(7) C(9) 1.386(9) yes . . C(7) C(13) 1.380(9) yes . . C(8) C(21) 1.371(9) yes . . C(8) C(25) 1.397(8) yes . . C(9) C(10) 1.377(8) yes . . C(10) C(11) 1.383(8) yes . . C(11) C(12) 1.373(9) yes . . C(12) C(13) 1.381(10) yes . . C(14) C(15) 1.400(8) yes . . C(14) C(19) 1.371(9) yes . . C(15) C(16) 1.392(10) yes . . C(16) C(17) 1.362(12) yes . . C(17) C(18) 1.372(11) yes . . C(18) C(19) 1.413(10) yes . . C(21) C(22) 1.395(10) yes . . C(22) C(23) 1.394(11) yes . . C(23) C(24) 1.368(10) yes . . C(24) C(25) 1.383(9) yes . . C(26) C(27) 1.492(10) yes . . O(1) H(1) 0.830 no . . C(1) H(4) 0.940 no . . C(3) H(5) 0.940 no . . C(4) H(6) 0.940 no . . C(5) H(7) 0.940 no . . C(6) H(8) 0.940 no . . C(7) H(9) 0.940 no . . C(9) H(10) 0.940 no . . C(11) H(11) 0.940 no . . C(12) H(12) 0.940 no . . C(13) H(13) 0.940 no . . C(15) H(14) 0.940 no . . C(16) H(15) 0.940 no . . C(17) H(16) 0.940 no . . C(18) H(17) 0.940 no . . C(19) H(18) 0.940 no . . C(21) H(19) 0.940 no . . C(22) H(20) 0.940 no . . C(23) H(21) 0.940 no . . C(24) H(22) 0.940 no . . C(25) H(23) 0.940 no . . C(26) H(24) 0.980 no . . C(26) H(25) 0.980 no . . C(27) H(26) 0.980 no . . C(27) H(27) 0.980 no . . 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(1) Pd(1) P(1) 92.66(6) yes . . . Cl(1) Pd(1) N(1) 91.53(16) yes . . . Cl(1) Pd(1) C(20) 172.01(18) yes . . . P(1) Pd(1) N(1) 175.72(17) yes . . . P(1) Pd(1) C(20) 94.74(18) yes . . . N(1) Pd(1) C(20) 81.1(2) yes . . . Pd(1) P(1) C(8) 115.14(19) yes . . . Pd(1) P(1) C(10) 114.3(2) yes . . . Pd(1) P(1) C(14) 113.5(2) yes . . . C(8) P(1) C(10) 101.9(2) yes . . . C(8) P(1) C(14) 103.3(2) yes . . . C(10) P(1) C(14) 107.4(2) yes . . . Pd(1) N(1) C(1) 112.2(4) yes . . . Pd(1) N(1) C(26) 128.8(4) yes . . . C(1) N(1) C(26) 118.7(5) yes . . . N(1) C(1) C(2) 118.4(6) yes . . . C(1) C(2) C(3) 121.1(6) yes . . . C(1) C(2) C(20) 116.7(6) yes . . . C(3) C(2) C(20) 122.0(6) yes . . . C(2) C(3) C(4) 120.1(6) yes . . . C(3) C(4) C(5) 119.2(6) yes . . . C(4) C(5) C(6) 120.3(6) yes . . . C(5) C(6) C(20) 121.4(6) yes . . . C(9) C(7) C(13) 120.6(6) yes . . . P(1) C(8) C(21) 120.5(5) yes . . . P(1) C(8) C(25) 120.9(4) yes . . . C(21) C(8) C(25) 118.6(6) yes . . . C(7) C(9) C(10) 119.7(5) yes . . . P(1) C(10) C(9) 117.4(4) yes . . . P(1) C(10) C(11) 122.8(4) yes . . . C(9) C(10) C(11) 119.4(5) yes . . . C(10) C(11) C(12) 120.9(5) yes . . . C(11) C(12) C(13) 119.9(6) yes . . . C(7) C(13) C(12) 119.4(6) yes . . . P(1) C(14) C(15) 117.6(4) yes . . . P(1) C(14) C(19) 122.3(4) yes . . . C(15) C(14) C(19) 120.1(6) yes . . . C(14) C(15) C(16) 118.7(6) yes . . . C(15) C(16) C(17) 120.4(7) yes . . . C(16) C(17) C(18) 122.1(7) yes . . . C(17) C(18) C(19) 117.9(6) yes . . . C(14) C(19) C(18) 120.8(6) yes . . . Pd(1) C(20) C(2) 111.5(4) yes . . . Pd(1) C(20) C(6) 131.5(5) yes . . . C(2) C(20) C(6) 116.9(6) yes . . . C(8) C(21) C(22) 121.2(6) yes . . . C(21) C(22) C(23) 119.6(6) yes . . . C(22) C(23) C(24) 119.3(7) yes . . . C(23) C(24) C(25) 120.9(6) yes . . . C(8) C(25) C(24) 120.4(6) yes . . . N(1) C(26) C(27) 109.9(5) yes . . . O(1) C(27) C(26) 112.1(6) yes . . . C(27) O(1) H(1) 109.5 no . . . N(1) C(1) H(4) 120.8 no . . . C(2) C(1) H(4) 120.8 no . . . C(2) C(3) H(5) 120.0 no . . . C(4) C(3) H(5) 120.0 no . . . C(3) C(4) H(6) 120.4 no . . . C(5) C(4) H(6) 120.4 no . . . C(4) C(5) H(7) 119.8 no . . . C(6) C(5) H(7) 119.8 no . . . C(5) C(6) H(8) 119.3 no . . . C(20) C(6) H(8) 119.3 no . . . C(9) C(7) H(9) 119.7 no . . . C(13) C(7) H(9) 119.7 no . . . C(7) C(9) H(10) 120.2 no . . . C(10) C(9) H(10) 120.1 no . . . C(10) C(11) H(11) 119.6 no . . . C(12) C(11) H(11) 119.6 no . . . C(11) C(12) H(12) 120.1 no . . . C(13) C(12) H(12) 120.0 no . . . C(7) C(13) H(13) 120.3 no . . . C(12) C(13) H(13) 120.3 no . . . C(14) C(15) H(14) 120.6 no . . . C(16) C(15) H(14) 120.6 no . . . C(15) C(16) H(15) 119.8 no . . . C(17) C(16) H(15) 119.8 no . . . C(16) C(17) H(16) 119.0 no . . . C(18) C(17) H(16) 119.0 no . . . C(17) C(18) H(17) 121.1 no . . . C(19) C(18) H(17) 121.1 no . . . C(14) C(19) H(18) 119.6 no . . . C(18) C(19) H(18) 119.6 no . . . C(8) C(21) H(19) 119.4 no . . . C(22) C(21) H(19) 119.4 no . . . C(21) C(22) H(20) 120.2 no . . . C(23) C(22) H(20) 120.2 no . . . C(22) C(23) H(21) 120.4 no . . . C(24) C(23) H(21) 120.4 no . . . C(23) C(24) H(22) 119.5 no . . . C(25) C(24) H(22) 119.5 no . . . C(8) C(25) H(23) 119.8 no . . . C(24) C(25) H(23) 119.8 no . . . N(1) C(26) H(24) 109.7 no . . . N(1) C(26) H(25) 109.7 no . . . C(27) C(26) H(24) 109.7 no . . . C(27) C(26) H(25) 109.7 no . . . H(24) C(26) H(25) 108.2 no . . . O(1) C(27) H(26) 109.2 no . . . O(1) C(27) H(27) 109.2 no . . . C(26) C(27) H(26) 109.2 no . . . C(26) C(27) H(27) 109.2 no . . . H(26) C(27) H(27) 107.9 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl(1) Pd(1) P(1) C(8) 16.8(2) ? . . . . Cl(1) Pd(1) P(1) C(10) 134.3(2) ? . . . . Cl(1) Pd(1) P(1) C(14) -102.0(2) ? . . . . Cl(1) Pd(1) N(1) C(1) 179.2(4) ? . . . . Cl(1) Pd(1) N(1) C(26) -6.9(5) ? . . . . Cl(1) Pd(1) C(20) C(2) -25.5(17) ? . . . . Cl(1) Pd(1) C(20) C(6) 153.2(10) ? . . . . P(1) Pd(1) N(1) C(1) -12(2) ? . . . . P(1) Pd(1) N(1) C(26) 161.4(18) ? . . . . N(1) Pd(1) P(1) C(8) -152(2) ? . . . . N(1) Pd(1) P(1) C(10) -34(2) ? . . . . N(1) Pd(1) P(1) C(14) 90(2) ? . . . . P(1) Pd(1) C(20) C(2) 176.7(4) ? . . . . P(1) Pd(1) C(20) C(6) -4.6(6) ? . . . . C(20) Pd(1) P(1) C(8) -166.2(2) ? . . . . C(20) Pd(1) P(1) C(10) -48.7(2) ? . . . . C(20) Pd(1) P(1) C(14) 75.0(2) ? . . . . N(1) Pd(1) C(20) C(2) -2.2(4) ? . . . . N(1) Pd(1) C(20) C(6) 176.5(6) ? . . . . C(20) Pd(1) N(1) C(1) 2.3(5) ? . . . . C(20) Pd(1) N(1) C(26) 176.2(5) ? . . . . Pd(1) P(1) C(8) C(21) -78.5(5) ? . . . . Pd(1) P(1) C(8) C(25) 99.2(4) ? . . . . Pd(1) P(1) C(10) C(9) -27.2(5) ? . . . . Pd(1) P(1) C(10) C(11) 159.2(4) ? . . . . Pd(1) P(1) C(14) C(15) -13.1(5) ? . . . . Pd(1) P(1) C(14) C(19) 165.6(4) ? . . . . C(8) P(1) C(10) C(9) 97.6(5) ? . . . . C(8) P(1) C(10) C(11) -76.0(5) ? . . . . C(10) P(1) C(8) C(21) 157.2(4) ? . . . . C(10) P(1) C(8) C(25) -25.0(5) ? . . . . C(8) P(1) C(14) C(15) -138.5(5) ? . . . . C(8) P(1) C(14) C(19) 40.2(6) ? . . . . C(14) P(1) C(8) C(21) 45.8(5) ? . . . . C(14) P(1) C(8) C(25) -136.4(5) ? . . . . C(10) P(1) C(14) C(15) 114.3(5) ? . . . . C(10) P(1) C(14) C(19) -67.0(6) ? . . . . C(14) P(1) C(10) C(9) -154.1(4) ? . . . . C(14) P(1) C(10) C(11) 32.3(6) ? . . . . Pd(1) N(1) C(1) C(2) -2.0(8) ? . . . . Pd(1) N(1) C(26) C(27) -77.4(7) ? . . . . C(1) N(1) C(26) C(27) 96.2(7) ? . . . . C(26) N(1) C(1) C(2) -176.5(5) ? . . . . N(1) C(1) C(2) C(3) -176.1(6) ? . . . . N(1) C(1) C(2) C(20) 0.0(8) ? . . . . C(1) C(2) C(3) C(4) 177.3(6) ? . . . . C(1) C(2) C(20) Pd(1) 2.0(7) ? . . . . C(1) C(2) C(20) C(6) -177.0(6) ? . . . . C(3) C(2) C(20) Pd(1) 178.1(5) ? . . . . C(3) C(2) C(20) C(6) -0.9(9) ? . . . . C(20) C(2) C(3) C(4) 1.4(10) ? . . . . C(2) C(3) C(4) C(5) -0.9(10) ? . . . . C(3) C(4) C(5) C(6) 0.0(10) ? . . . . C(4) C(5) C(6) C(20) 0.5(9) ? . . . . C(5) C(6) C(20) Pd(1) -178.7(5) ? . . . . C(5) C(6) C(20) C(2) -0.0(8) ? . . . . C(9) C(7) C(13) C(12) 1.0(10) ? . . . . C(13) C(7) C(9) C(10) -2.1(10) ? . . . . P(1) C(8) C(21) C(22) 177.8(4) ? . . . . P(1) C(8) C(25) C(24) -177.6(4) ? . . . . C(21) C(8) C(25) C(24) 0.2(7) ? . . . . C(25) C(8) C(21) C(22) 0.0(8) ? . . . . C(7) C(9) C(10) P(1) -171.9(5) ? . . . . C(7) C(9) C(10) C(11) 1.9(9) ? . . . . P(1) C(10) C(11) C(12) 172.9(5) ? . . . . C(9) C(10) C(11) C(12) -0.6(9) ? . . . . C(10) C(11) C(12) C(13) -0.6(10) ? . . . . C(11) C(12) C(13) C(7) 0.4(9) ? . . . . P(1) C(14) C(15) C(16) -178.7(5) ? . . . . P(1) C(14) C(19) C(18) 179.0(5) ? . . . . C(15) C(14) C(19) C(18) -2.3(10) ? . . . . C(19) C(14) C(15) C(16) 2.6(10) ? . . . . C(14) C(15) C(16) C(17) -1.8(11) ? . . . . C(15) C(16) C(17) C(18) 0.8(13) ? . . . . C(16) C(17) C(18) C(19) -0.5(11) ? . . . . C(17) C(18) C(19) C(14) 1.3(10) ? . . . . C(8) C(21) C(22) C(23) 0.8(9) ? . . . . C(21) C(22) C(23) C(24) -1.9(10) ? . . . . C(22) C(23) C(24) C(25) 2.1(9) ? . . . . C(23) C(24) C(25) C(8) -1.3(9) ? . . . . N(1) C(26) C(27) O(1) -63.5(7) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) O(1) 3.156(5) ? . 2_645 Cl(1) C(27) 3.484(7) ? . 2_645 O(1) Cl(1) 3.156(5) ? . 2_655 O(1) C(13) 3.290(8) ? . 8_555 O(1) C(27) 3.549(9) ? . 2_655 C(2) C(4) 3.495(9) ? . 5_665 C(4) C(2) 3.495(9) ? . 5_665 C(11) C(13) 3.589(9) ? . 2_545 C(13) O(1) 3.290(8) ? . 8_455 C(13) C(11) 3.589(9) ? . 2_555 C(13) C(25) 3.575(9) ? . 2_555 C(13) C(27) 3.454(10) ? . 8_455 C(25) C(13) 3.575(9) ? . 2_545 C(27) Cl(1) 3.484(7) ? . 2_655 C(27) O(1) 3.549(9) ? . 2_645 C(27) C(13) 3.454(10) ? . 8_555 Pd(1) H(22) 3.267 ? . 7_655 Cl(1) H(1) 2.386 ? . 2_645 Cl(1) H(9) 3.378 ? . 7_645 Cl(1) H(15) 3.103 ? . 5_655 Cl(1) H(16) 3.560 ? . 5_655 Cl(1) H(21) 3.324 ? . 7_655 Cl(1) H(24) 3.384 ? . 2_645 Cl(1) H(27) 3.036 ? . 2_645 O(1) H(9) 3.512 ? . 8_555 O(1) H(13) 2.562 ? . 8_555 O(1) H(22) 2.965 ? . 7_655 O(1) H(23) 3.599 ? . 7_655 O(1) H(25) 3.097 ? . 2_655 O(1) H(26) 3.275 ? . 2_655 O(1) H(27) 3.138 ? . 2_655 N(1) H(16) 3.167 ? . 5_655 N(1) H(22) 3.422 ? . 7_655 C(2) H(6) 3.548 ? . 5_665 C(2) H(20) 3.350 ? . 1_565 C(3) H(14) 3.299 ? . 5_665 C(3) H(15) 3.454 ? . 5_665 C(3) H(19) 3.012 ? . 1_565 C(3) H(20) 3.543 ? . 1_565 C(4) H(14) 3.335 ? . 5_665 C(4) H(19) 2.905 ? . 1_565 C(5) H(5) 3.563 ? . 5_665 C(5) H(17) 3.597 ? . 2_555 C(5) H(19) 3.575 ? . 1_565 C(6) H(5) 3.486 ? . 5_665 C(6) H(17) 3.509 ? . 2_555 C(7) H(1) 3.593 ? . 8_455 C(7) H(12) 3.475 ? . 2_555 C(7) H(21) 3.419 ? . 1_565 C(7) H(27) 3.471 ? . 8_455 C(8) H(12) 3.166 ? . 2_545 C(8) H(21) 3.351 ? . 7_655 C(9) H(20) 3.500 ? . 1_565 C(9) H(21) 3.532 ? . 7_655 C(9) H(22) 3.559 ? . 7_655 C(11) H(13) 3.336 ? . 2_545 C(11) H(18) 3.180 ? . 2_555 C(12) H(13) 3.575 ? . 2_545 C(12) H(18) 2.768 ? . 2_555 C(13) H(1) 3.410 ? . 8_455 C(13) H(11) 3.241 ? . 2_555 C(13) H(18) 3.337 ? . 2_555 C(13) H(26) 3.235 ? . 8_455 C(13) H(27) 3.236 ? . 8_455 C(14) H(6) 3.435 ? . 1_545 C(15) H(5) 3.167 ? . 5_665 C(15) H(6) 3.409 ? . 1_545 C(16) H(5) 3.140 ? . 5_665 C(16) H(6) 3.213 ? . 1_545 C(16) H(14) 3.443 ? . 5_655 C(16) H(24) 3.555 ? . 6_455 C(17) H(6) 3.013 ? . 1_545 C(17) H(24) 3.452 ? . 6_455 C(17) H(25) 3.242 ? . 5_655 C(18) H(6) 3.035 ? . 1_545 C(18) H(7) 3.266 ? . 1_545 C(18) H(7) 3.193 ? . 2_545 C(18) H(8) 3.541 ? . 2_545 C(19) H(6) 3.233 ? . 1_545 C(19) H(12) 3.542 ? . 2_545 C(20) H(6) 3.596 ? . 5_665 C(20) H(20) 3.457 ? . 1_565 C(21) H(12) 3.064 ? . 2_545 C(22) H(9) 3.449 ? . 1_545 C(22) H(12) 2.954 ? . 2_545 C(22) H(23) 3.533 ? . 7_645 C(23) H(9) 3.054 ? . 1_545 C(23) H(10) 3.043 ? . 7_645 C(23) H(12) 2.925 ? . 2_545 C(23) H(23) 3.209 ? . 7_645 C(23) H(26) 3.569 ? . 7_645 C(24) H(10) 2.865 ? . 7_645 C(24) H(12) 3.032 ? . 2_545 C(24) H(13) 3.068 ? . 2_545 C(24) H(21) 3.526 ? . 7_655 C(24) H(26) 3.059 ? . 7_645 C(25) H(12) 3.138 ? . 2_545 C(25) H(13) 2.915 ? . 2_545 C(25) H(21) 2.902 ? . 7_655 C(26) H(1) 3.252 ? . 2_645 C(26) H(16) 2.975 ? . 5_655 C(27) H(1) 3.058 ? . 2_645 C(27) H(13) 2.981 ? . 8_555 C(27) H(22) 3.115 ? . 7_655 H(1) Cl(1) 2.386 ? . 2_655 H(1) C(7) 3.593 ? . 8_555 H(1) C(13) 3.410 ? . 8_555 H(1) C(26) 3.252 ? . 2_655 H(1) C(27) 3.058 ? . 2_655 H(1) H(9) 3.137 ? . 8_555 H(1) H(13) 2.785 ? . 8_555 H(1) H(25) 2.606 ? . 2_655 H(1) H(26) 2.661 ? . 2_655 H(1) H(27) 2.863 ? . 2_655 H(4) H(7) 3.529 ? . 5_665 H(4) H(16) 2.955 ? . 6_555 H(4) H(25) 2.884 ? . 2_655 H(5) C(5) 3.563 ? . 5_665 H(5) C(6) 3.486 ? . 5_665 H(5) C(15) 3.167 ? . 5_665 H(5) C(16) 3.140 ? . 5_665 H(5) H(14) 2.710 ? . 5_665 H(5) H(15) 2.631 ? . 5_665 H(5) H(19) 3.105 ? . 1_565 H(6) C(2) 3.548 ? . 5_665 H(6) C(14) 3.435 ? . 1_565 H(6) C(15) 3.409 ? . 1_565 H(6) C(16) 3.213 ? . 1_565 H(6) C(17) 3.013 ? . 1_565 H(6) C(18) 3.035 ? . 1_565 H(6) C(19) 3.233 ? . 1_565 H(6) C(20) 3.596 ? . 5_665 H(6) H(14) 2.795 ? . 5_665 H(6) H(15) 3.591 ? . 5_665 H(6) H(16) 3.410 ? . 1_565 H(6) H(17) 3.452 ? . 1_565 H(6) H(19) 2.920 ? . 1_565 H(7) C(18) 3.266 ? . 1_565 H(7) C(18) 3.193 ? . 2_555 H(7) H(4) 3.529 ? . 5_665 H(7) H(11) 3.477 ? . 2_555 H(7) H(17) 3.018 ? . 1_565 H(7) H(17) 3.041 ? . 2_555 H(8) C(18) 3.541 ? . 2_555 H(8) H(17) 2.857 ? . 2_555 H(9) Cl(1) 3.378 ? . 7_655 H(9) O(1) 3.512 ? . 8_455 H(9) C(22) 3.449 ? . 1_565 H(9) C(23) 3.054 ? . 1_565 H(9) H(1) 3.137 ? . 8_455 H(9) H(12) 3.121 ? . 2_555 H(9) H(20) 3.322 ? . 1_565 H(9) H(21) 2.572 ? . 1_565 H(9) H(27) 3.402 ? . 8_455 H(10) C(23) 3.043 ? . 7_655 H(10) C(24) 2.865 ? . 7_655 H(10) H(20) 2.928 ? . 1_565 H(10) H(21) 3.541 ? . 1_565 H(10) H(21) 3.000 ? . 7_655 H(10) H(22) 2.654 ? . 7_655 H(11) C(13) 3.241 ? . 2_545 H(11) H(7) 3.477 ? . 2_545 H(11) H(13) 3.226 ? . 2_545 H(11) H(17) 3.491 ? . 2_555 H(11) H(18) 3.353 ? . 2_555 H(12) C(7) 3.475 ? . 2_545 H(12) C(8) 3.166 ? . 2_555 H(12) C(19) 3.542 ? . 2_555 H(12) C(21) 3.064 ? . 2_555 H(12) C(22) 2.954 ? . 2_555 H(12) C(23) 2.925 ? . 2_555 H(12) C(24) 3.032 ? . 2_555 H(12) C(25) 3.138 ? . 2_555 H(12) H(9) 3.121 ? . 2_545 H(12) H(18) 2.664 ? . 2_555 H(12) H(19) 3.596 ? . 2_555 H(12) H(20) 3.448 ? . 2_555 H(12) H(21) 3.385 ? . 2_555 H(12) H(22) 3.563 ? . 2_555 H(13) O(1) 2.562 ? . 8_455 H(13) C(11) 3.336 ? . 2_555 H(13) C(12) 3.575 ? . 2_555 H(13) C(24) 3.068 ? . 2_555 H(13) C(25) 2.915 ? . 2_555 H(13) C(27) 2.981 ? . 8_455 H(13) H(1) 2.785 ? . 8_455 H(13) H(11) 3.226 ? . 2_555 H(13) H(22) 3.123 ? . 2_555 H(13) H(23) 2.851 ? . 2_555 H(13) H(26) 2.791 ? . 8_455 H(13) H(27) 3.005 ? . 8_455 H(14) C(3) 3.299 ? . 5_665 H(14) C(4) 3.335 ? . 5_665 H(14) C(16) 3.443 ? . 5_655 H(14) H(5) 2.710 ? . 5_665 H(14) H(6) 2.795 ? . 5_665 H(14) H(15) 3.275 ? . 5_655 H(15) Cl(1) 3.103 ? . 5_655 H(15) C(3) 3.454 ? . 5_665 H(15) H(5) 2.631 ? . 5_665 H(15) H(6) 3.591 ? . 5_665 H(15) H(14) 3.275 ? . 5_655 H(15) H(19) 3.498 ? . 5_655 H(15) H(24) 3.224 ? . 6_455 H(16) Cl(1) 3.560 ? . 5_655 H(16) N(1) 3.167 ? . 5_655 H(16) C(26) 2.975 ? . 5_655 H(16) H(4) 2.955 ? . 6_455 H(16) H(6) 3.410 ? . 1_545 H(16) H(24) 3.127 ? . 5_655 H(16) H(24) 3.031 ? . 6_455 H(16) H(25) 2.319 ? . 5_655 H(17) C(5) 3.597 ? . 2_545 H(17) C(6) 3.509 ? . 2_545 H(17) H(6) 3.452 ? . 1_545 H(17) H(7) 3.018 ? . 1_545 H(17) H(7) 3.041 ? . 2_545 H(17) H(8) 2.857 ? . 2_545 H(17) H(11) 3.491 ? . 2_545 H(18) C(11) 3.180 ? . 2_545 H(18) C(12) 2.768 ? . 2_545 H(18) C(13) 3.337 ? . 2_545 H(18) H(11) 3.353 ? . 2_545 H(18) H(12) 2.664 ? . 2_545 H(19) C(3) 3.012 ? . 1_545 H(19) C(4) 2.905 ? . 1_545 H(19) C(5) 3.575 ? . 1_545 H(19) H(5) 3.105 ? . 1_545 H(19) H(6) 2.920 ? . 1_545 H(19) H(12) 3.596 ? . 2_545 H(19) H(15) 3.498 ? . 5_655 H(20) C(2) 3.350 ? . 1_545 H(20) C(3) 3.543 ? . 1_545 H(20) C(9) 3.500 ? . 1_545 H(20) C(20) 3.457 ? . 1_545 H(20) H(9) 3.322 ? . 1_545 H(20) H(10) 2.928 ? . 1_545 H(20) H(12) 3.448 ? . 2_545 H(20) H(22) 3.222 ? . 7_645 H(20) H(23) 3.293 ? . 7_645 H(21) Cl(1) 3.324 ? . 7_645 H(21) C(7) 3.419 ? . 1_545 H(21) C(8) 3.351 ? . 7_645 H(21) C(9) 3.532 ? . 7_645 H(21) C(24) 3.526 ? . 7_645 H(21) C(25) 2.902 ? . 7_645 H(21) H(9) 2.572 ? . 1_545 H(21) H(10) 3.541 ? . 1_545 H(21) H(10) 3.000 ? . 7_645 H(21) H(12) 3.385 ? . 2_545 H(21) H(23) 2.701 ? . 7_645 H(21) H(26) 3.431 ? . 7_645 H(22) Pd(1) 3.267 ? . 7_645 H(22) O(1) 2.965 ? . 7_645 H(22) N(1) 3.422 ? . 7_645 H(22) C(9) 3.559 ? . 7_645 H(22) C(27) 3.115 ? . 7_645 H(22) H(10) 2.654 ? . 7_645 H(22) H(12) 3.563 ? . 2_545 H(22) H(13) 3.123 ? . 2_545 H(22) H(20) 3.222 ? . 7_655 H(22) H(26) 2.479 ? . 7_645 H(23) O(1) 3.599 ? . 7_645 H(23) C(22) 3.533 ? . 7_655 H(23) C(23) 3.209 ? . 7_655 H(23) H(13) 2.851 ? . 2_545 H(23) H(20) 3.293 ? . 7_655 H(23) H(21) 2.701 ? . 7_655 H(24) Cl(1) 3.384 ? . 2_655 H(24) C(16) 3.555 ? . 6_555 H(24) C(17) 3.452 ? . 6_555 H(24) H(15) 3.224 ? . 6_555 H(24) H(16) 3.127 ? . 5_655 H(24) H(16) 3.031 ? . 6_555 H(24) H(25) 3.390 ? . 2_655 H(25) O(1) 3.097 ? . 2_645 H(25) C(17) 3.242 ? . 5_655 H(25) H(1) 2.606 ? . 2_645 H(25) H(4) 2.884 ? . 2_645 H(25) H(16) 2.319 ? . 5_655 H(25) H(24) 3.390 ? . 2_645 H(26) O(1) 3.275 ? . 2_645 H(26) C(13) 3.235 ? . 8_555 H(26) C(23) 3.569 ? . 7_655 H(26) C(24) 3.059 ? . 7_655 H(26) H(1) 2.661 ? . 2_645 H(26) H(13) 2.791 ? . 8_555 H(26) H(21) 3.431 ? . 7_655 H(26) H(22) 2.479 ? . 7_655 H(27) Cl(1) 3.036 ? . 2_655 H(27) O(1) 3.138 ? . 2_645 H(27) C(7) 3.471 ? . 8_555 H(27) C(13) 3.236 ? . 8_555 H(27) H(1) 2.863 ? . 2_645 H(27) H(9) 3.402 ? . 8_555 H(27) H(13) 3.005 ? . 8_555 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 947371' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_PtOH2_2 #============================================================================== # CHEMICAL DATA _chemical_name_common PtOH2 _chemical_formula_moiety 'C27 H25 Cl N O P Pt' _chemical_formula_sum 'C27 H25 Cl N O P Pt' _chemical_formula_weight 640.99 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 '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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -z-1/2' #------------------------------------------------------------------------------ _cell_length_a 27.878(5) _cell_length_b 17.866(3) _cell_length_c 9.5315(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4747.3(15) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 13322 _cell_measurement_theta_min 0.72 _cell_measurement_theta_max 27.09 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 1.794 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2496 _exptl_absorpt_coefficient_mu 6.111 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5801 _exptl_absorpt_correction_T_max 0.5801 _exptl_absorpt_process_details 'ABSCOR(Rigaku, 1995)' #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.69980 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-Axis IV' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.706 _diffrn_standards_number 0 _diffrn_reflns_number 28018 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 27.03 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.03 _diffrn_measured_fraction_theta_full 0.984 #============================================================================== # REFINEMENT DATA _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^ > 2sigma(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. ; _reflns_number_total 5358 _reflns_number_gt 4853 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' _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^)+(0.0337P)^2^+5.2465P] 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 mixed _refine_ls_extinction_method none _refine_ls_number_reflns 5358 _refine_ls_number_parameters 290 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0281 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0608 _refine_ls_wR_factor_gt 0.0589 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.564 _refine_diff_density_min -1.125 _refine_diff_density_rms 0.150 #============================================================================== # ATOMIC 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.115094(3) 1.040847(5) 0.278756(11) 0.00802(5) Uani 1 1 d . . . Cl1 Cl 0.14478(3) 1.11321(4) 0.46881(8) 0.01797(15) Uani 1 1 d . . . P1 P 0.13084(2) 0.93339(4) 0.38910(7) 0.00774(13) Uani 1 1 d . . . O1 O 0.17494(7) 1.21940(11) 0.0213(2) 0.0173(4) Uani 1 1 d . . . H1 H 0.1704 1.2590 -0.0202 0.021 Uiso 1 1 calc R . . N1 N 0.09974(8) 1.13745(12) 0.1629(3) 0.0119(5) Uani 1 1 d . . . C1 C 0.08604(9) 0.99353(14) 0.1083(3) 0.0103(5) Uani 1 1 d . . . C2 C 0.07202(10) 1.04678(14) 0.0056(3) 0.0128(6) Uani 1 1 d . . . C3 C 0.04976(10) 1.02710(16) -0.1200(3) 0.0165(6) Uani 1 1 d . . . H3 H 0.0411 1.0640 -0.1841 0.020 Uiso 1 1 calc R . . C4 C 0.04052(10) 0.95299(16) -0.1490(3) 0.0159(6) Uani 1 1 d . . . H4 H 0.0258 0.9393 -0.2328 0.019 Uiso 1 1 calc R . . C5 C 0.05341(10) 0.89927(16) -0.0517(3) 0.0155(6) Uani 1 1 d . . . H5 H 0.0473 0.8491 -0.0708 0.019 Uiso 1 1 calc R . . C6 C 0.07539(10) 0.91889(15) 0.0746(3) 0.0136(5) Uani 1 1 d . . . H6 H 0.0832 0.8814 0.1383 0.016 Uiso 1 1 calc R . . C7 C 0.08122(9) 1.12355(15) 0.0428(3) 0.0145(6) Uani 1 1 d . . . H7 H 0.0739 1.1622 -0.0190 0.017 Uiso 1 1 calc R . . C8 C 0.11253(9) 1.21438(16) 0.1977(3) 0.0142(6) Uani 1 1 d . . . H8A H 0.1064 1.2234 0.2964 0.017 Uiso 1 1 calc R . . H8B H 0.0928 1.2486 0.1436 0.017 Uiso 1 1 calc R . . C9 C 0.16494(10) 1.22909(14) 0.1664(3) 0.0145(6) Uani 1 1 d . . . H9A H 0.1730 1.2798 0.1940 0.017 Uiso 1 1 calc R . . H9B H 0.1847 1.1950 0.2207 0.017 Uiso 1 1 calc R . . C10 C 0.16097(9) 0.86453(15) 0.2796(3) 0.0091(5) Uani 1 1 d . . . C11 C 0.18930(9) 0.89068(15) 0.1704(3) 0.0128(5) Uani 1 1 d . . . H11 H 0.1894 0.9415 0.1490 0.015 Uiso 1 1 calc R . . C12 C 0.21746(10) 0.84210(16) 0.0929(3) 0.0164(6) Uani 1 1 d . . . H12 H 0.2365 0.8603 0.0205 0.020 Uiso 1 1 calc R . . C13 C 0.21715(9) 0.76617(15) 0.1237(3) 0.0155(6) Uani 1 1 d . . . H13 H 0.2361 0.7333 0.0720 0.019 Uiso 1 1 calc R . . C14 C 0.18860(10) 0.73952(16) 0.2314(3) 0.0144(6) Uani 1 1 d . . . H14 H 0.1881 0.6886 0.2514 0.017 Uiso 1 1 calc R . . C15 C 0.16072(10) 0.78852(15) 0.3098(3) 0.0123(5) Uani 1 1 d . . . H15 H 0.1418 0.7704 0.3828 0.015 Uiso 1 1 calc R . . C16 C 0.07771(9) 0.88859(14) 0.4617(3) 0.0109(5) Uani 1 1 d . . . C17 C 0.03247(10) 0.91399(16) 0.4211(3) 0.0144(6) Uani 1 1 d . . . H17 H 0.0298 0.9534 0.3577 0.017 Uiso 1 1 calc R . . C18 C -0.00856(10) 0.88048(18) 0.4752(3) 0.0211(6) Uani 1 1 d . . . H18 H -0.0387 0.8977 0.4485 0.025 Uiso 1 1 calc R . . C19 C -0.00474(11) 0.82176(17) 0.5683(3) 0.0229(7) Uani 1 1 d . . . H19 H -0.0323 0.7990 0.6028 0.027 Uiso 1 1 calc R . . C20 C 0.03979(11) 0.79651(16) 0.6109(3) 0.0197(6) Uani 1 1 d . . . H20 H 0.0422 0.7569 0.6737 0.024 Uiso 1 1 calc R . . C21 C 0.08099(10) 0.83070(14) 0.5593(3) 0.0140(6) Uani 1 1 d . . . H21 H 0.1110 0.8148 0.5902 0.017 Uiso 1 1 calc R . . C22 C 0.17157(10) 0.93988(14) 0.5383(3) 0.0103(5) Uani 1 1 d . . . C23 C 0.15495(11) 0.96620(14) 0.6669(3) 0.0149(6) Uani 1 1 d . . . H23 H 0.1228 0.9787 0.6773 0.018 Uiso 1 1 calc R . . C24 C 0.18616(12) 0.97385(17) 0.7796(3) 0.0172(6) Uani 1 1 d . . . H24 H 0.1748 0.9907 0.8658 0.021 Uiso 1 1 calc R . . C25 C 0.23431(13) 0.95624(15) 0.7629(4) 0.0185(7) Uani 1 1 d . . . H25 H 0.2554 0.9615 0.8379 0.022 Uiso 1 1 calc R . . C26 C 0.25101(10) 0.93104(14) 0.6354(3) 0.0154(6) Uani 1 1 d . . . H26 H 0.2834 0.9197 0.6247 0.019 Uiso 1 1 calc R . . C27 C 0.22009(9) 0.92243(14) 0.5233(3) 0.0109(5) Uani 1 1 d . . . H27 H 0.2316 0.9050 0.4378 0.013 Uiso 1 1 calc R . . 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 Pt1 0.00814(7) 0.00536(7) 0.01056(8) 0.00004(3) -0.00090(4) 0.00049(3) Cl1 0.0287(4) 0.0086(3) 0.0166(4) -0.0023(2) -0.0060(3) -0.0019(2) P1 0.0077(3) 0.0065(3) 0.0090(3) 0.0001(2) -0.0006(3) -0.0005(2) O1 0.0217(10) 0.0147(9) 0.0155(11) 0.0031(8) 0.0032(8) 0.0001(8) N1 0.0103(10) 0.0067(10) 0.0186(13) 0.0028(9) 0.0015(10) 0.0016(8) C1 0.0070(11) 0.0113(12) 0.0127(14) -0.0002(11) 0.0010(10) 0.0015(9) C2 0.0106(12) 0.0138(13) 0.0140(15) 0.0016(10) -0.0010(11) 0.0000(9) C3 0.0155(13) 0.0215(14) 0.0123(15) 0.0039(12) -0.0018(11) 0.0028(11) C4 0.0118(13) 0.0241(15) 0.0119(16) -0.0020(11) -0.0024(11) -0.0001(10) C5 0.0144(13) 0.0150(13) 0.0172(15) -0.0044(11) -0.0007(11) -0.0003(10) C6 0.0145(13) 0.0121(12) 0.0143(15) 0.0004(11) -0.0035(11) 0.0005(10) C7 0.0133(12) 0.0129(12) 0.0173(15) 0.0083(11) -0.0014(11) 0.0028(10) C8 0.0147(13) 0.0087(13) 0.0193(16) 0.0018(11) -0.0008(11) 0.0024(9) C9 0.0175(13) 0.0089(12) 0.0171(15) 0.0019(11) 0.0004(12) -0.0003(10) C10 0.0089(12) 0.0108(12) 0.0076(14) -0.0022(9) -0.0024(9) -0.0004(9) C11 0.0133(12) 0.0100(12) 0.0149(14) -0.0001(11) 0.0011(11) -0.0006(9) C12 0.0152(13) 0.0175(13) 0.0164(16) -0.0001(12) 0.0025(11) -0.0009(10) C13 0.0125(12) 0.0174(14) 0.0167(15) -0.0057(11) -0.0019(11) 0.0034(10) C14 0.0172(14) 0.0082(12) 0.0178(16) -0.0012(11) -0.0039(11) 0.0031(10) C15 0.0151(13) 0.0107(12) 0.0111(14) -0.0002(10) -0.0006(10) 0.0001(10) C16 0.0111(12) 0.0094(12) 0.0122(14) -0.0042(10) 0.0013(10) -0.0006(9) C17 0.0127(12) 0.0166(13) 0.0140(15) -0.0018(11) 0.0007(11) 0.0011(10) C18 0.0102(12) 0.0306(16) 0.0225(17) -0.0069(14) 0.0008(12) -0.0044(11) C19 0.0187(14) 0.0249(15) 0.0251(17) -0.0072(13) 0.0072(13) -0.0128(12) C20 0.0240(15) 0.0143(13) 0.0209(16) -0.0013(12) 0.0069(13) -0.0069(11) C21 0.0140(13) 0.0120(12) 0.0161(15) -0.0015(11) 0.0009(11) -0.0011(10) C22 0.0150(12) 0.0061(11) 0.0099(14) 0.0011(10) -0.0029(10) -0.0018(9) C23 0.0167(13) 0.0120(12) 0.0160(16) 0.0010(11) 0.0025(12) -0.0011(10) C24 0.0285(17) 0.0140(13) 0.0091(16) -0.0026(11) -0.0012(12) -0.0041(12) C25 0.0239(17) 0.0111(14) 0.0205(17) 0.0032(11) -0.0121(13) -0.0065(11) C26 0.0139(13) 0.0085(12) 0.0239(17) 0.0034(11) -0.0060(11) -0.0022(10) C27 0.0126(12) 0.0060(11) 0.0142(14) 0.0034(10) 0.0007(10) -0.0023(9) #============================================================================== # MOLECULAR GEOMETRY _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 Pt1 C1 2.002(3) . ? Pt1 N1 2.093(2) . ? Pt1 P1 2.2327(7) . ? Pt1 Cl1 2.3744(7) . ? P1 C10 1.819(3) . ? P1 C16 1.820(3) . ? P1 C22 1.824(3) . ? O1 C9 1.421(4) . ? O1 H1 0.8200 . ? N1 C7 1.280(4) . ? N1 C8 1.458(4) . ? C1 C6 1.404(4) . ? C1 C2 1.420(4) . ? C2 C3 1.394(4) . ? C2 C7 1.440(4) . ? C3 C4 1.377(4) . ? C3 H3 0.9300 . ? C4 C5 1.382(4) . ? C4 H4 0.9300 . ? C5 C6 1.396(4) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.514(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.388(4) . ? C10 C15 1.388(4) . ? C11 C12 1.384(4) . ? C11 H11 0.9300 . ? C12 C13 1.388(4) . ? C12 H12 0.9300 . ? C13 C14 1.384(4) . ? C13 H13 0.9300 . ? C14 C15 1.389(4) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C21 1.394(4) . ? C16 C17 1.395(4) . ? C17 C18 1.390(4) . ? C17 H17 0.9300 . ? C18 C19 1.378(5) . ? C18 H18 0.9300 . ? C19 C20 1.382(4) . ? C19 H19 0.9300 . ? C20 C21 1.391(4) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 C23 1.392(4) . ? C22 C27 1.395(4) . ? C23 C24 1.390(4) . ? C23 H23 0.9300 . ? C24 C25 1.388(5) . ? C24 H24 0.9300 . ? C25 C26 1.377(5) . ? C25 H25 0.9300 . ? C26 C27 1.381(4) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? 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 Pt1 N1 80.63(10) . . ? C1 Pt1 P1 95.66(8) . . ? N1 Pt1 P1 176.14(7) . . ? C1 Pt1 Cl1 171.80(8) . . ? N1 Pt1 Cl1 91.43(7) . . ? P1 Pt1 Cl1 92.31(3) . . ? C10 P1 C16 107.25(12) . . ? C10 P1 C22 101.72(12) . . ? C16 P1 C22 103.77(13) . . ? C10 P1 Pt1 113.70(9) . . ? C16 P1 Pt1 113.40(9) . . ? C22 P1 Pt1 115.80(8) . . ? C9 O1 H1 109.5 . . ? C7 N1 C8 119.0(2) . . ? C7 N1 Pt1 113.23(18) . . ? C8 N1 Pt1 127.38(19) . . ? C6 C1 C2 114.8(3) . . ? C6 C1 Pt1 132.3(2) . . ? C2 C1 Pt1 112.83(19) . . ? C3 C2 C1 123.1(2) . . ? C3 C2 C7 122.1(3) . . ? C1 C2 C7 114.8(3) . . ? C4 C3 C2 119.9(3) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 119.0(3) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C4 C5 C6 121.2(3) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C5 C6 C1 122.0(3) . . ? C5 C6 H6 119.0 . . ? C1 C6 H6 119.0 . . ? N1 C7 C2 118.5(2) . . ? N1 C7 H7 120.8 . . ? C2 C7 H7 120.8 . . ? N1 C8 C9 110.8(2) . . ? N1 C8 H8A 109.5 . . ? C9 C8 H8A 109.5 . . ? N1 C8 H8B 109.5 . . ? C9 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? O1 C9 C8 111.1(2) . . ? O1 C9 H9A 109.4 . . ? C8 C9 H9A 109.4 . . ? O1 C9 H9B 109.4 . . ? C8 C9 H9B 109.4 . . ? H9A C9 H9B 108.0 . . ? C11 C10 C15 119.2(2) . . ? C11 C10 P1 117.7(2) . . ? C15 C10 P1 122.7(2) . . ? C12 C11 C10 120.8(2) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C11 C12 C13 119.8(3) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C14 C13 C12 119.8(3) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 120.3(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C10 C15 C14 120.1(3) . . ? C10 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C21 C16 C17 119.1(2) . . ? C21 C16 P1 121.8(2) . . ? C17 C16 P1 119.2(2) . . ? C18 C17 C16 120.0(3) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 120.2(3) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C18 C19 C20 120.5(3) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C19 C20 C21 119.6(3) . . ? C19 C20 H20 120.2 . . ? C21 C20 H20 120.2 . . ? C20 C21 C16 120.5(3) . . ? C20 C21 H21 119.7 . . ? C16 C21 H21 119.7 . . ? C23 C22 C27 119.2(3) . . ? C23 C22 P1 120.1(2) . . ? C27 C22 P1 120.6(2) . . ? C24 C23 C22 120.4(3) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 119.6(3) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C26 C25 C24 120.2(3) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C25 C26 C27 120.5(3) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C26 C27 C22 120.0(3) . . ? C26 C27 H27 120.0 . . ? C22 C27 H27 120.0 . . ? 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 C1 Pt1 P1 C10 48.47(12) . . . . ? N1 Pt1 P1 C10 32.4(9) . . . . ? Cl1 Pt1 P1 C10 -133.44(10) . . . . ? C1 Pt1 P1 C16 -74.41(12) . . . . ? N1 Pt1 P1 C16 -90.5(9) . . . . ? Cl1 Pt1 P1 C16 103.68(10) . . . . ? C1 Pt1 P1 C22 165.77(12) . . . . ? N1 Pt1 P1 C22 149.7(9) . . . . ? Cl1 Pt1 P1 C22 -16.14(10) . . . . ? C1 Pt1 N1 C7 -1.6(2) . . . . ? P1 Pt1 N1 C7 14.7(11) . . . . ? Cl1 Pt1 N1 C7 -179.50(19) . . . . ? C1 Pt1 N1 C8 -174.3(2) . . . . ? P1 Pt1 N1 C8 -158.1(8) . . . . ? Cl1 Pt1 N1 C8 7.7(2) . . . . ? N1 Pt1 C1 C6 -176.3(3) . . . . ? P1 Pt1 C1 C6 4.8(3) . . . . ? Cl1 Pt1 C1 C6 -161.7(4) . . . . ? N1 Pt1 C1 C2 0.77(19) . . . . ? P1 Pt1 C1 C2 -178.15(18) . . . . ? Cl1 Pt1 C1 C2 15.4(7) . . . . ? C6 C1 C2 C3 -0.5(4) . . . . ? Pt1 C1 C2 C3 -178.1(2) . . . . ? C6 C1 C2 C7 177.6(2) . . . . ? Pt1 C1 C2 C7 0.0(3) . . . . ? C1 C2 C3 C4 -0.1(4) . . . . ? C7 C2 C3 C4 -178.2(3) . . . . ? C2 C3 C4 C5 0.4(4) . . . . ? C3 C4 C5 C6 0.1(4) . . . . ? C4 C5 C6 C1 -0.8(4) . . . . ? C2 C1 C6 C5 1.0(4) . . . . ? Pt1 C1 C6 C5 178.0(2) . . . . ? C8 N1 C7 C2 175.5(2) . . . . ? Pt1 N1 C7 C2 2.1(3) . . . . ? C3 C2 C7 N1 176.7(3) . . . . ? C1 C2 C7 N1 -1.4(4) . . . . ? C7 N1 C8 C9 -95.3(3) . . . . ? Pt1 N1 C8 C9 77.1(3) . . . . ? N1 C8 C9 O1 61.5(3) . . . . ? C16 P1 C10 C11 153.8(2) . . . . ? C22 P1 C10 C11 -97.6(2) . . . . ? Pt1 P1 C10 C11 27.6(2) . . . . ? C16 P1 C10 C15 -33.1(3) . . . . ? C22 P1 C10 C15 75.5(2) . . . . ? Pt1 P1 C10 C15 -159.3(2) . . . . ? C15 C10 C11 C12 -0.7(4) . . . . ? P1 C10 C11 C12 172.7(2) . . . . ? C10 C11 C12 C13 0.6(4) . . . . ? C11 C12 C13 C14 0.1(4) . . . . ? C12 C13 C14 C15 -0.7(4) . . . . ? C11 C10 C15 C14 0.0(4) . . . . ? P1 C10 C15 C14 -173.0(2) . . . . ? C13 C14 C15 C10 0.6(4) . . . . ? C10 P1 C16 C21 67.9(2) . . . . ? C22 P1 C16 C21 -39.2(2) . . . . ? Pt1 P1 C16 C21 -165.70(19) . . . . ? C10 P1 C16 C17 -113.6(2) . . . . ? C22 P1 C16 C17 139.3(2) . . . . ? Pt1 P1 C16 C17 12.8(2) . . . . ? C21 C16 C17 C18 -1.5(4) . . . . ? P1 C16 C17 C18 179.9(2) . . . . ? C16 C17 C18 C19 -0.5(4) . . . . ? C17 C18 C19 C20 1.2(5) . . . . ? C18 C19 C20 C21 0.0(5) . . . . ? C19 C20 C21 C16 -2.1(4) . . . . ? C17 C16 C21 C20 2.8(4) . . . . ? P1 C16 C21 C20 -178.7(2) . . . . ? C10 P1 C22 C23 -158.0(2) . . . . ? C16 P1 C22 C23 -46.7(2) . . . . ? Pt1 P1 C22 C23 78.2(2) . . . . ? C10 P1 C22 C27 25.4(2) . . . . ? C16 P1 C22 C27 136.7(2) . . . . ? Pt1 P1 C22 C27 -98.4(2) . . . . ? C27 C22 C23 C24 -1.1(4) . . . . ? P1 C22 C23 C24 -177.7(2) . . . . ? C22 C23 C24 C25 1.1(4) . . . . ? C23 C24 C25 C26 -0.3(4) . . . . ? C24 C25 C26 C27 -0.5(4) . . . . ? C25 C26 C27 C22 0.5(4) . . . . ? C23 C22 C27 C26 0.3(4) . . . . ? P1 C22 C27 C26 176.86(19) . . . . ? #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 Cl1 . . 3_574 3.147 0.820 2.395 152.8 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 950317'