############################################################################## ### ### ### Electronic paper (Acta Crystallographica Section E) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section E. It conforms to the requirements of Notes # # for Authors for Section E, and has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'by CrystalStructure 3.8' _journal_date_recd_electronic 2007-06-20 _journal_date_accepted 2007-06-25 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2007 _journal_volume 63 _journal_issue 7 _journal_page_first m2018 _journal_page_last m2018 _journal_paper_category QM _journal_coeditor_code GG2017 _publ_contact_author_name 'J Derek Woollins' _publ_contact_author_address ; Department of Chemistry University of St Andrews St Andrews Scotland KY16 9ST ; _publ_contact_author_email 'jdw3@st-and.ac.uk' _publ_contact_author_fax '44-1334-463384' _publ_contact_author_phone '44-1334-463861' _publ_section_title ; cis-Dichloridobis(methoxydiphenylphosphino)platinum(II) ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Slawin, Alexandra M. Z.' . ; Department of Chemistry University of St Andrews St Andrews KY16 9ST Scotland ; 'Waddell, Paul G.' . ; Department of Chemistry University of St Andrews St Andrews KY16 9ST Scotland ; 'Woollins, J. Derek' . ; Department of Chemistry University of St Andrews St Andrews KY16 9ST Scotland ; data_I _chemical_name_systematic ; cis-Dichloridobis(methoxydiphenylphosphino)platinum(II) ; _chemical_formula_moiety 'C26 H26 Cl2 O2 P2 Pt' _chemical_formula_sum 'C26 H26 Cl2 O2 P2 Pt' _chemical_formula_iupac '[Pt Cl2 (C13 H13 O P)2]' _chemical_formula_weight 698.43 _chemical_melting_point ? _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,1/2+Z' _cell_length_a 12.4262(6) _cell_length_b 13.6280(7) _cell_length_c 15.0494(8) _cell_angle_alpha 90.0000 _cell_angle_beta 93.5316(11) _cell_angle_gamma 90.0000 _cell_volume 2543.7(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 23439 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 125.1 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1360.00 _exptl_absorpt_coefficient_mu 5.852 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_absorpt_correction_T_min 0.377 _exptl_absorpt_correction_T_max 0.495 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku SCXmini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.85 _diffrn_reflns_number 26133 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _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 5827 _reflns_number_gt 4910 _reflns_threshold_expression F^2^>2\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.0621 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_number_reflns 5827 _refine_ls_number_parameters 299 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0124P)^2^+7.7753P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 0.99 _refine_diff_density_min -1.02 _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 'Pt' 'Pt' -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; '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) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; 'P' 'P' 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; _computing_data_collection 'SCXmini Software (Rigaku/MSC, 2006)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'PROCESS-AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure (Rigaku/MSC, 2006)' _computing_publication_material 'CrystalStructure' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt(1) 0.075336(15) 0.162861(13) 0.837844(12) 0.01364(4) Uani d . 1.00 . . Cl Cl(1) 0.10233(10) 0.03053(9) 0.73956(8) 0.0204(2) Uani d . 1.00 . . Cl Cl(2) -0.11089(10) 0.12977(9) 0.82742(9) 0.0229(2) Uani d . 1.00 . . P P(1) 0.25475(9) 0.16303(10) 0.85328(8) 0.0146(2) Uani d . 1.00 . . P P(2) 0.04528(10) 0.29335(9) 0.92198(8) 0.0135(2) Uani d . 1.00 . . O O(1) 0.3161(2) 0.1781(2) 0.7644(2) 0.0205(7) Uani d . 1.00 . . O O(2) 0.1320(2) 0.3806(2) 0.9213(2) 0.0162(7) Uani d . 1.00 . . C C(1) 0.3066(3) 0.0446(3) 0.8932(3) 0.0165(10) Uani d . 1.00 . . C C(2) 0.4104(4) 0.0170(3) 0.8755(3) 0.0229(11) Uani d . 1.00 . . C C(3) 0.4538(4) -0.0690(3) 0.9111(3) 0.0261(12) Uani d . 1.00 . . C C(4) 0.3943(4) -0.1272(3) 0.9644(3) 0.0277(12) Uani d . 1.00 . . C C(5) 0.2914(4) -0.0996(3) 0.9842(3) 0.0285(12) Uani d . 1.00 . . C C(6) 0.2473(4) -0.0138(3) 0.9477(3) 0.0238(11) Uani d . 1.00 . . C C(7) 0.3255(3) 0.2451(3) 0.9318(3) 0.0161(10) Uani d . 1.00 . . C C(8) 0.3143(3) 0.2328(3) 1.0229(3) 0.0182(10) Uani d . 1.00 . . C C(9) 0.3715(4) 0.2924(3) 1.0838(3) 0.0267(12) Uani d . 1.00 . . C C(10) 0.4417(4) 0.3621(3) 1.0537(4) 0.0279(13) Uani d . 1.00 . . C C(11) 0.4526(4) 0.3749(3) 0.9635(3) 0.0273(12) Uani d . 1.00 . . C C(12) 0.3945(3) 0.3163(3) 0.9024(3) 0.0219(11) Uani d . 1.00 . . C C(13) 0.2720(4) 0.2348(4) 0.6905(3) 0.0297(13) Uani d . 1.00 . . C C(14) 0.0499(3) 0.2684(3) 1.0394(3) 0.0156(10) Uani d . 1.00 . . C C(15) 0.0338(3) 0.1735(3) 1.0697(3) 0.0221(11) Uani d . 1.00 . . C C(16) 0.0487(4) 0.1518(4) 1.1591(3) 0.0287(12) Uani d . 1.00 . . C C(17) 0.0785(4) 0.2256(4) 1.2200(3) 0.0271(12) Uani d . 1.00 . . C C(18) 0.0940(4) 0.3196(4) 1.1909(3) 0.0267(12) Uani d . 1.00 . . C C(19) 0.0800(3) 0.3427(3) 1.1010(3) 0.0193(10) Uani d . 1.00 . . C C(20) -0.0821(3) 0.3548(3) 0.8926(3) 0.0167(10) Uani d . 1.00 . . C C(21) -0.1502(4) 0.3860(3) 0.9576(3) 0.0201(11) Uani d . 1.00 . . C C(22) -0.2438(4) 0.4369(3) 0.9331(3) 0.0264(12) Uani d . 1.00 . . C C(23) -0.2699(4) 0.4580(3) 0.8444(3) 0.0251(12) Uani d . 1.00 . . C C(24) -0.2024(4) 0.4278(3) 0.7794(3) 0.0246(12) Uani d . 1.00 . . C C(25) -0.1105(4) 0.3757(3) 0.8035(3) 0.0206(11) Uani d . 1.00 . . C C(26) 0.1466(4) 0.4373(3) 0.8418(3) 0.0242(11) Uani d . 1.00 . . H H(30) 0.2260 0.2868 0.7123 0.036 Uiso c R 1.00 . . H H(2) 0.4519 0.0571 0.8389 0.028 Uiso c R 1.00 . . H H(3) 0.5249 -0.0879 0.8987 0.031 Uiso c R 1.00 . . H H(4) 0.4242 -0.1867 0.9877 0.033 Uiso c R 1.00 . . H H(5) 0.2513 -0.1389 1.0225 0.034 Uiso c R 1.00 . . H H(6) 0.1762 0.0049 0.9602 0.029 Uiso c R 1.00 . . H H(31) 0.2291 0.1921 0.6497 0.036 Uiso c R 1.00 . . H H(8) 0.2675 0.1836 1.0432 0.022 Uiso c R 1.00 . . H H(9) 0.3625 0.2855 1.1458 0.032 Uiso c R 1.00 . . H H(10) 0.4828 0.4014 1.0954 0.033 Uiso c R 1.00 . . H H(11) 0.4998 0.4239 0.9435 0.033 Uiso c R 1.00 . . H H(12) 0.4021 0.3249 0.8405 0.026 Uiso c R 1.00 . . H H(33) 0.3308 0.2642 0.6591 0.036 Uiso c R 1.00 . . H H(28) 0.2017 0.4061 0.8075 0.029 Uiso c R 1.00 . . H H(15) 0.0125 0.1232 1.0285 0.026 Uiso c R 1.00 . . H H(16) 0.0387 0.0866 1.1792 0.034 Uiso c R 1.00 . . H H(17) 0.0881 0.2107 1.2816 0.033 Uiso c R 1.00 . . H H(18) 0.1144 0.3695 1.2326 0.032 Uiso c R 1.00 . . H H(19) 0.0906 0.4079 1.0813 0.023 Uiso c R 1.00 . . H H(21) -0.1321 0.3723 1.0186 0.024 Uiso c R 1.00 . . H H(22) -0.2902 0.4575 0.9774 0.032 Uiso c R 1.00 . . H H(23) -0.3341 0.4932 0.8279 0.030 Uiso c R 1.00 . . H H(24) -0.2197 0.4431 0.7187 0.029 Uiso c R 1.00 . . H H(25) -0.0656 0.3535 0.7587 0.025 Uiso c R 1.00 . . H H(26) 0.1697 0.5039 0.8585 0.029 Uiso c R 1.00 . . H H(27) 0.0784 0.4402 0.8057 0.029 Uiso c R 1.00 . . 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 Pt(1) 0.01313(9) 0.01225(9) 0.01551(9) 0.00037(9) 0.00053(6) -0.00182(9) Cl(1) 0.0223(6) 0.0175(6) 0.0212(6) 0.0008(5) 0.0010(5) -0.0066(4) Cl(2) 0.0150(6) 0.0211(6) 0.0326(7) -0.0030(4) 0.0014(5) -0.0064(5) P(1) 0.0142(5) 0.0143(5) 0.0155(5) 0.0010(5) 0.0013(4) -0.0010(5) P(2) 0.0130(6) 0.0122(6) 0.0155(6) 0.0007(4) 0.0014(5) 0.0005(4) O(1) 0.0209(18) 0.024(2) 0.0172(17) 0.0041(15) 0.0050(14) 0.0029(14) O(2) 0.0180(17) 0.0141(16) 0.0167(17) -0.0023(14) 0.0024(14) 0.0011(13) C(1) 0.018(2) 0.015(2) 0.016(2) 0.005(2) -0.001(2) -0.0011(19) C(2) 0.023(2) 0.026(2) 0.020(2) 0.005(2) -0.001(2) -0.006(2) C(3) 0.024(2) 0.028(3) 0.026(3) 0.014(2) -0.003(2) -0.008(2) C(4) 0.036(3) 0.019(2) 0.027(3) 0.010(2) -0.005(2) -0.004(2) C(5) 0.041(3) 0.019(2) 0.026(3) -0.001(2) 0.002(2) 0.003(2) C(6) 0.021(2) 0.018(2) 0.032(3) 0.006(2) 0.006(2) -0.001(2) C(7) 0.012(2) 0.017(2) 0.020(2) 0.0057(19) -0.001(2) -0.002(2) C(8) 0.014(2) 0.015(2) 0.025(2) 0.003(2) -0.002(2) 0.001(2) C(9) 0.032(3) 0.029(3) 0.018(2) 0.012(2) -0.007(2) -0.003(2) C(10) 0.021(2) 0.019(2) 0.042(3) 0.004(2) -0.012(2) -0.015(2) C(11) 0.022(2) 0.017(2) 0.043(3) -0.002(2) 0.001(2) -0.004(2) C(12) 0.020(2) 0.017(2) 0.029(2) 0.003(2) 0.003(2) 0.001(2) C(13) 0.031(3) 0.040(3) 0.019(2) 0.005(2) 0.005(2) 0.009(2) C(14) 0.013(2) 0.016(2) 0.019(2) 0.0050(19) 0.0029(19) 0.0043(19) C(15) 0.020(2) 0.020(2) 0.027(2) -0.002(2) 0.007(2) 0.000(2) C(16) 0.032(3) 0.020(2) 0.035(3) -0.004(2) 0.009(2) 0.014(2) C(17) 0.028(3) 0.037(3) 0.017(2) 0.004(2) 0.003(2) 0.010(2) C(18) 0.029(2) 0.033(3) 0.019(2) -0.002(2) 0.002(2) -0.003(2) C(19) 0.025(2) 0.016(2) 0.017(2) 0.002(2) 0.003(2) 0.001(2) C(20) 0.016(2) 0.010(2) 0.023(2) -0.0010(19) -0.001(2) -0.0001(19) C(21) 0.021(2) 0.018(2) 0.021(2) 0.000(2) 0.002(2) -0.001(2) C(22) 0.020(2) 0.028(3) 0.032(3) 0.004(2) 0.003(2) -0.007(2) C(23) 0.016(2) 0.016(2) 0.042(3) 0.009(2) -0.008(2) -0.004(2) C(24) 0.025(2) 0.023(2) 0.024(2) -0.002(2) -0.011(2) 0.000(2) C(25) 0.019(2) 0.021(2) 0.021(2) 0.001(2) -0.001(2) 0.000(2) C(26) 0.026(2) 0.022(2) 0.025(2) -0.006(2) 0.004(2) 0.004(2) _geom_special_details ; ; 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 Pt1 Cl1 . . 2.3693(12) yes Pt1 Cl2 . . 2.3533(12) yes Pt1 P1 . . 2.2272(11) yes Pt1 P2 . . 2.2279(12) yes P(1) O(1) . . 1.593(3) no P(1) C(1) . . 1.826(4) no P(1) C(7) . . 1.815(4) no P(2) O(2) . . 1.605(3) no P(2) C(14) . . 1.797(4) no P(2) C(20) . . 1.821(4) no O(1) C(13) . . 1.434(6) no O(2) C(26) . . 1.444(6) no C(1) C(2) . . 1.385(7) no C(1) C(6) . . 1.388(7) no C(2) C(3) . . 1.384(7) no C(3) C(4) . . 1.375(7) no C(4) C(5) . . 1.383(8) no C(5) C(6) . . 1.390(7) no C(7) C(8) . . 1.396(6) no C(7) C(12) . . 1.386(6) no C(8) C(9) . . 1.387(7) no C(9) C(10) . . 1.385(7) no C(10) C(11) . . 1.383(8) no C(11) C(12) . . 1.387(7) no C(14) C(15) . . 1.390(6) no C(14) C(19) . . 1.407(6) no C(15) C(16) . . 1.379(7) no C(16) C(17) . . 1.395(7) no C(17) C(18) . . 1.372(7) no C(18) C(19) . . 1.389(6) no C(20) C(21) . . 1.398(7) no C(20) C(25) . . 1.395(6) no C(21) C(22) . . 1.385(7) no C(22) C(23) . . 1.385(7) no C(23) C(24) . . 1.389(7) no C(24) C(25) . . 1.375(7) no C(2) H(2) . . 0.950 no C(3) H(3) . . 0.950 no C(4) H(4) . . 0.950 no C(5) H(5) . . 0.950 no C(6) H(6) . . 0.950 no C(8) H(8) . . 0.950 no C(9) H(9) . . 0.950 no C(10) H(10) . . 0.950 no C(11) H(11) . . 0.950 no C(12) H(12) . . 0.950 no C(13) H(30) . . 0.980 no C(13) H(31) . . 0.980 no C(13) H(33) . . 0.980 no C(15) H(15) . . 0.950 no C(16) H(16) . . 0.950 no C(17) H(17) . . 0.950 no C(18) H(18) . . 0.950 no C(19) H(19) . . 0.950 no C(21) H(21) . . 0.950 no C(22) H(22) . . 0.950 no C(23) H(23) . . 0.950 no C(24) H(24) . . 0.950 no C(25) H(25) . . 0.950 no C(26) H(28) . . 0.980 no C(26) H(26) . . 0.980 no C(26) H(27) . . 0.980 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(16) 3.518(5) . 3_557 ? O(2) C(22) 3.542(6) . 3_567 ? C(2) C(26) 3.478(7) . 2_546 ? C(3) C(3) 3.412(7) . 3_657 ? C(4) C(13) 3.557(7) . 2_546 ? C(5) C(13) 3.518(7) . 2_546 ? C(13) C(4) 3.557(7) . 2_556 ? C(13) C(5) 3.518(7) . 2_556 ? C(16) Cl(1) 3.518(5) . 3_557 ? C(17) C(23) 3.589(7) . 4_555 ? C(17) C(24) 3.504(7) . 4_555 ? C(22) O(2) 3.542(6) . 3_567 ? C(23) C(17) 3.589(7) . 4_454 ? C(24) C(17) 3.504(7) . 4_454 ? C(26) C(2) 3.478(7) . 2_556 ? Cl(1) H(10) 2.716 . 4_454 ? Cl(1) H(11) 3.298 . 2_546 ? Cl(1) H(12) 3.049 . 2_546 ? Cl(1) H(28) 3.085 . 2_546 ? Cl(1) H(16) 2.716 . 3_557 ? Cl(1) H(23) 3.462 . 2_446 ? Cl(1) H(26) 3.294 . 2_546 ? Cl(2) H(5) 2.941 . 3_557 ? Cl(2) H(9) 2.968 . 4_454 ? Cl(2) H(16) 3.085 . 3_557 ? Cl(2) H(23) 3.034 . 2_446 ? Cl(2) H(24) 3.347 . 2_446 ? O(1) H(26) 3.021 . 2_546 ? O(2) H(21) 3.488 . 3_567 ? O(2) H(22) 3.270 . 3_567 ? C(1) H(28) 3.556 . 2_546 ? C(2) H(3) 3.577 . 3_657 ? C(2) H(28) 3.366 . 2_546 ? C(2) H(27) 2.931 . 2_546 ? C(3) H(30) 3.434 . 2_546 ? C(3) H(3) 3.570 . 3_657 ? C(3) H(25) 3.165 . 2_546 ? C(3) H(27) 3.265 . 2_546 ? C(4) H(30) 3.192 . 2_546 ? C(4) H(2) 3.554 . 3_657 ? C(4) H(31) 3.323 . 2_546 ? C(4) H(33) 3.583 . 2_546 ? C(5) H(30) 3.334 . 2_546 ? C(5) H(31) 3.482 . 2_546 ? C(5) H(33) 3.163 . 2_546 ? C(6) H(33) 3.534 . 2_546 ? C(6) H(15) 3.594 . 3_557 ? C(7) H(4) 3.363 . 3_657 ? C(8) H(3) 2.999 . 3_657 ? C(8) H(4) 3.324 . 3_657 ? C(9) H(3) 3.074 . 3_657 ? C(9) H(4) 3.166 . 3_657 ? C(9) H(23) 3.255 . 3_567 ? C(9) H(25) 3.353 . 4_555 ? C(10) H(4) 3.001 . 3_657 ? C(10) H(11) 3.005 . 3_667 ? C(10) H(22) 3.115 . 3_567 ? C(10) H(23) 3.024 . 3_567 ? C(11) H(4) 3.054 . 3_657 ? C(11) H(10) 3.287 . 3_667 ? C(11) H(11) 3.118 . 3_667 ? C(11) H(17) 3.502 . 4_554 ? C(11) H(22) 3.382 . 1_655 ? C(11) H(22) 3.209 . 3_567 ? C(12) H(4) 3.235 . 3_657 ? C(12) H(17) 3.125 . 4_554 ? C(13) H(21) 3.259 . 4_554 ? C(13) H(26) 3.322 . 2_546 ? C(14) H(33) 3.385 . 4_455 ? C(15) H(6) 3.575 . 3_557 ? C(15) H(33) 3.052 . 4_455 ? C(16) H(12) 3.389 . 4_455 ? C(16) H(33) 2.940 . 4_455 ? C(16) H(23) 3.468 . 4_555 ? C(16) H(24) 3.231 . 4_555 ? C(17) H(12) 3.010 . 4_455 ? C(17) H(33) 3.160 . 4_455 ? C(17) H(23) 3.534 . 4_555 ? C(17) H(24) 3.403 . 4_555 ? C(18) H(2) 3.374 . 4_455 ? C(18) H(33) 3.468 . 4_455 ? C(19) H(33) 3.578 . 4_455 ? C(20) H(19) 3.259 . 3_567 ? C(21) H(31) 3.503 . 4_455 ? C(21) H(19) 2.971 . 3_567 ? C(21) H(26) 3.170 . 3_567 ? C(22) H(11) 3.205 . 1_455 ? C(22) H(19) 2.861 . 3_567 ? C(22) H(26) 3.313 . 3_567 ? C(23) H(10) 3.433 . 3_567 ? C(23) H(11) 3.340 . 1_455 ? C(23) H(16) 3.387 . 4_454 ? C(23) H(17) 3.014 . 4_454 ? C(23) H(18) 3.298 . 3_567 ? C(23) H(19) 3.040 . 3_567 ? C(24) H(3) 3.582 . 2_556 ? C(24) H(16) 3.473 . 4_454 ? C(24) H(17) 3.217 . 4_454 ? C(24) H(18) 2.980 . 3_567 ? C(24) H(19) 3.313 . 3_567 ? C(25) H(3) 3.322 . 2_556 ? C(25) H(9) 3.236 . 4_454 ? C(25) H(18) 3.514 . 3_567 ? C(25) H(19) 3.422 . 3_567 ? C(26) H(2) 3.340 . 2_556 ? C(26) H(21) 3.351 . 3_567 ? C(26) H(22) 3.471 . 3_567 ? H(30) C(3) 3.434 . 2_556 ? H(30) C(4) 3.192 . 2_556 ? H(30) C(5) 3.334 . 2_556 ? H(30) H(4) 3.461 . 2_556 ? H(2) C(4) 3.554 . 3_657 ? H(2) C(18) 3.374 . 4_554 ? H(2) C(26) 3.340 . 2_546 ? H(2) H(4) 3.436 . 3_657 ? H(2) H(28) 3.494 . 2_546 ? H(2) H(18) 2.835 . 4_554 ? H(2) H(25) 3.480 . 2_546 ? H(2) H(26) 3.329 . 2_546 ? H(2) H(27) 2.704 . 2_546 ? H(3) C(2) 3.577 . 3_657 ? H(3) C(3) 3.570 . 3_657 ? H(3) C(8) 2.999 . 3_657 ? H(3) C(9) 3.074 . 3_657 ? H(3) C(24) 3.582 . 2_546 ? H(3) C(25) 3.322 . 2_546 ? H(3) H(8) 2.974 . 3_657 ? H(3) H(9) 3.125 . 3_657 ? H(3) H(24) 3.112 . 2_546 ? H(3) H(25) 2.579 . 2_546 ? H(3) H(27) 3.281 . 2_546 ? H(4) C(7) 3.363 . 3_657 ? H(4) C(8) 3.324 . 3_657 ? H(4) C(9) 3.166 . 3_657 ? H(4) C(10) 3.001 . 3_657 ? H(4) C(11) 3.054 . 3_657 ? H(4) C(12) 3.235 . 3_657 ? H(4) H(30) 3.461 . 2_546 ? H(4) H(2) 3.436 . 3_657 ? H(4) H(31) 3.185 . 2_546 ? H(4) H(10) 3.412 . 3_657 ? H(4) H(11) 3.506 . 3_657 ? H(5) Cl(2) 2.941 . 3_557 ? H(5) H(31) 3.486 . 2_546 ? H(5) H(33) 3.148 . 2_546 ? H(5) H(15) 3.327 . 3_557 ? H(5) H(21) 3.546 . 3_557 ? H(6) C(15) 3.575 . 3_557 ? H(6) H(15) 2.937 . 3_557 ? H(6) H(16) 3.521 . 3_557 ? H(31) C(4) 3.323 . 2_556 ? H(31) C(5) 3.482 . 2_556 ? H(31) C(21) 3.503 . 4_554 ? H(31) H(4) 3.185 . 2_556 ? H(31) H(5) 3.486 . 2_556 ? H(31) H(10) 3.369 . 4_454 ? H(31) H(21) 2.837 . 4_554 ? H(31) H(22) 3.295 . 4_554 ? H(31) H(26) 2.863 . 2_546 ? H(8) H(3) 2.974 . 3_657 ? H(8) H(24) 3.152 . 4_555 ? H(9) Cl(2) 2.968 . 4_555 ? H(9) C(25) 3.236 . 4_555 ? H(9) H(3) 3.125 . 3_657 ? H(9) H(23) 3.066 . 3_567 ? H(9) H(24) 3.477 . 4_555 ? H(9) H(25) 2.663 . 4_555 ? H(10) Cl(1) 2.716 . 4_555 ? H(10) C(11) 3.287 . 3_667 ? H(10) C(23) 3.433 . 3_567 ? H(10) H(4) 3.412 . 3_657 ? H(10) H(31) 3.369 . 4_555 ? H(10) H(11) 2.463 . 3_667 ? H(10) H(22) 3.508 . 1_655 ? H(10) H(22) 3.210 . 3_567 ? H(10) H(23) 2.660 . 3_567 ? H(11) Cl(1) 3.298 . 2_556 ? H(11) C(10) 3.005 . 3_667 ? H(11) C(11) 3.118 . 3_667 ? H(11) C(22) 3.205 . 1_655 ? H(11) C(23) 3.340 . 1_655 ? H(11) H(4) 3.506 . 3_657 ? H(11) H(10) 2.463 . 3_667 ? H(11) H(11) 2.682 . 3_667 ? H(11) H(17) 3.291 . 4_554 ? H(11) H(22) 2.667 . 1_655 ? H(11) H(22) 3.346 . 3_567 ? H(11) H(23) 2.935 . 1_655 ? H(12) Cl(1) 3.049 . 2_556 ? H(12) C(16) 3.389 . 4_554 ? H(12) C(17) 3.010 . 4_554 ? H(12) H(16) 3.276 . 4_554 ? H(12) H(17) 2.572 . 4_554 ? H(33) C(4) 3.583 . 2_556 ? H(33) C(5) 3.163 . 2_556 ? H(33) C(6) 3.534 . 2_556 ? H(33) C(14) 3.385 . 4_554 ? H(33) C(15) 3.052 . 4_554 ? H(33) C(16) 2.940 . 4_554 ? H(33) C(17) 3.160 . 4_554 ? H(33) C(18) 3.468 . 4_554 ? H(33) C(19) 3.578 . 4_554 ? H(33) H(5) 3.148 . 2_556 ? H(33) H(15) 3.444 . 4_554 ? H(33) H(16) 3.287 . 4_554 ? H(33) H(21) 2.874 . 4_554 ? H(33) H(26) 3.557 . 2_546 ? H(28) Cl(1) 3.085 . 2_556 ? H(28) C(1) 3.556 . 2_556 ? H(28) C(2) 3.366 . 2_556 ? H(28) H(2) 3.494 . 2_556 ? H(15) C(6) 3.594 . 3_557 ? H(15) H(5) 3.327 . 3_557 ? H(15) H(6) 2.937 . 3_557 ? H(15) H(33) 3.444 . 4_455 ? H(15) H(15) 3.476 . 3_557 ? H(16) Cl(1) 2.716 . 3_557 ? H(16) Cl(2) 3.085 . 3_557 ? H(16) C(23) 3.387 . 4_555 ? H(16) C(24) 3.473 . 4_555 ? H(16) H(6) 3.521 . 3_557 ? H(16) H(12) 3.276 . 4_455 ? H(16) H(33) 3.287 . 4_455 ? H(16) H(23) 2.873 . 4_555 ? H(16) H(24) 3.051 . 4_555 ? H(17) C(11) 3.502 . 4_455 ? H(17) C(12) 3.125 . 4_455 ? H(17) C(23) 3.014 . 4_555 ? H(17) C(24) 3.217 . 4_555 ? H(17) H(11) 3.291 . 4_455 ? H(17) H(12) 2.572 . 4_455 ? H(17) H(23) 3.009 . 4_555 ? H(17) H(24) 3.358 . 4_555 ? H(18) C(23) 3.298 . 3_567 ? H(18) C(24) 2.980 . 3_567 ? H(18) C(25) 3.514 . 3_567 ? H(18) H(2) 2.835 . 4_455 ? H(18) H(23) 3.477 . 3_567 ? H(18) H(24) 2.941 . 3_567 ? H(18) H(27) 3.553 . 3_567 ? H(19) C(20) 3.259 . 3_567 ? H(19) C(21) 2.971 . 3_567 ? H(19) C(22) 2.861 . 3_567 ? H(19) C(23) 3.040 . 3_567 ? H(19) C(24) 3.313 . 3_567 ? H(19) C(25) 3.422 . 3_567 ? H(19) H(21) 3.405 . 3_567 ? H(19) H(22) 3.250 . 3_567 ? H(19) H(23) 3.511 . 3_567 ? H(19) H(27) 3.468 . 3_567 ? H(21) O(2) 3.488 . 3_567 ? H(21) C(13) 3.259 . 4_455 ? H(21) C(26) 3.351 . 3_567 ? H(21) H(5) 3.546 . 3_557 ? H(21) H(31) 2.837 . 4_455 ? H(21) H(33) 2.874 . 4_455 ? H(21) H(19) 3.405 . 3_567 ? H(21) H(26) 2.568 . 3_567 ? H(22) O(2) 3.270 . 3_567 ? H(22) C(10) 3.115 . 3_567 ? H(22) C(11) 3.382 . 1_455 ? H(22) C(11) 3.209 . 3_567 ? H(22) C(26) 3.471 . 3_567 ? H(22) H(31) 3.295 . 4_455 ? H(22) H(10) 3.508 . 1_455 ? H(22) H(10) 3.210 . 3_567 ? H(22) H(11) 2.667 . 1_455 ? H(22) H(11) 3.346 . 3_567 ? H(22) H(19) 3.250 . 3_567 ? H(22) H(26) 2.858 . 3_567 ? H(23) Cl(1) 3.462 . 2_456 ? H(23) Cl(2) 3.034 . 2_456 ? H(23) C(9) 3.255 . 3_567 ? H(23) C(10) 3.024 . 3_567 ? H(23) C(16) 3.468 . 4_454 ? H(23) C(17) 3.534 . 4_454 ? H(23) H(9) 3.066 . 3_567 ? H(23) H(10) 2.660 . 3_567 ? H(23) H(11) 2.935 . 1_455 ? H(23) H(16) 2.873 . 4_454 ? H(23) H(17) 3.009 . 4_454 ? H(23) H(18) 3.477 . 3_567 ? H(23) H(19) 3.511 . 3_567 ? H(24) Cl(2) 3.347 . 2_456 ? H(24) C(16) 3.231 . 4_454 ? H(24) C(17) 3.403 . 4_454 ? H(24) H(3) 3.112 . 2_556 ? H(24) H(8) 3.152 . 4_454 ? H(24) H(9) 3.477 . 4_454 ? H(24) H(16) 3.051 . 4_454 ? H(24) H(17) 3.358 . 4_454 ? H(24) H(18) 2.941 . 3_567 ? H(25) C(3) 3.165 . 2_556 ? H(25) C(9) 3.353 . 4_454 ? H(25) H(2) 3.480 . 2_556 ? H(25) H(3) 2.579 . 2_556 ? H(25) H(9) 2.663 . 4_454 ? H(26) Cl(1) 3.294 . 2_556 ? H(26) O(1) 3.021 . 2_556 ? H(26) C(13) 3.322 . 2_556 ? H(26) C(21) 3.170 . 3_567 ? H(26) C(22) 3.313 . 3_567 ? H(26) H(2) 3.329 . 2_556 ? H(26) H(31) 2.863 . 2_556 ? H(26) H(33) 3.557 . 2_556 ? H(26) H(21) 2.568 . 3_567 ? H(26) H(22) 2.858 . 3_567 ? H(27) C(2) 2.931 . 2_556 ? H(27) C(3) 3.265 . 2_556 ? H(27) H(2) 2.704 . 2_556 ? H(27) H(3) 3.281 . 2_556 ? H(27) H(18) 3.553 . 3_567 ? H(27) H(19) 3.468 . 3_567 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 Pt1 Cl2 . . . 89.37(4) yes P1 Pt1 P2 . . . 98.14(4) yes Cl1 Pt1 P1 . . . 83.49(4) yes Cl1 Pt1 P2 . . . 175.95(4) yes Cl2 Pt1 P1 . . . 168.82(4) yes Cl2 Pt1 P2 . . . 89.56(4) yes Pt(1) P(1) O(1) . . . 116.11(12) no Pt(1) P(1) C(1) . . . 111.37(16) no Pt(1) P(1) C(7) . . . 120.68(16) no O(1) P(1) C(1) . . . 102.3(2) no O(1) P(1) C(7) . . . 103.3(2) no C(1) P(1) C(7) . . . 100.6(2) no Pt(1) P(2) O(2) . . . 116.82(13) no Pt(1) P(2) C(14) . . . 114.29(15) no Pt(1) P(2) C(20) . . . 113.76(15) no O(2) P(2) C(14) . . . 99.56(19) no O(2) P(2) C(20) . . . 103.39(19) no C(14) P(2) C(20) . . . 107.5(2) no P(1) O(1) C(13) . . . 122.7(3) no P(2) O(2) C(26) . . . 121.4(2) no P(1) C(1) C(2) . . . 119.4(3) no P(1) C(1) C(6) . . . 120.8(3) no C(2) C(1) C(6) . . . 119.5(4) no C(1) C(2) C(3) . . . 120.0(4) no C(2) C(3) C(4) . . . 120.3(5) no C(3) C(4) C(5) . . . 120.4(4) no C(4) C(5) C(6) . . . 119.4(5) no C(1) C(6) C(5) . . . 120.4(4) no P(1) C(7) C(8) . . . 119.5(3) no P(1) C(7) C(12) . . . 120.5(3) no C(8) C(7) C(12) . . . 119.9(4) no C(7) C(8) C(9) . . . 120.1(4) no C(8) C(9) C(10) . . . 119.5(4) no C(9) C(10) C(11) . . . 120.7(4) no C(10) C(11) C(12) . . . 120.0(4) no C(7) C(12) C(11) . . . 119.9(4) no P(2) C(14) C(15) . . . 120.1(3) no P(2) C(14) C(19) . . . 120.2(3) no C(15) C(14) C(19) . . . 119.4(4) no C(14) C(15) C(16) . . . 120.4(4) no C(15) C(16) C(17) . . . 120.1(4) no C(16) C(17) C(18) . . . 120.0(4) no C(17) C(18) C(19) . . . 120.7(4) no C(14) C(19) C(18) . . . 119.4(4) no P(2) C(20) C(21) . . . 121.6(3) no P(2) C(20) C(25) . . . 119.5(3) no C(21) C(20) C(25) . . . 118.8(4) no C(20) C(21) C(22) . . . 120.1(4) no C(21) C(22) C(23) . . . 120.2(5) no C(22) C(23) C(24) . . . 120.1(4) no C(23) C(24) C(25) . . . 119.7(4) no C(20) C(25) C(24) . . . 121.0(4) no C(1) C(2) H(2) . . . 120.0 no C(3) C(2) H(2) . . . 120.0 no C(2) C(3) H(3) . . . 119.9 no C(4) C(3) H(3) . . . 119.9 no C(3) C(4) H(4) . . . 119.8 no C(5) C(4) H(4) . . . 119.8 no C(4) C(5) H(5) . . . 120.3 no C(6) C(5) H(5) . . . 120.3 no C(1) C(6) H(6) . . . 119.8 no C(5) C(6) H(6) . . . 119.8 no C(7) C(8) H(8) . . . 120.0 no C(9) C(8) H(8) . . . 120.0 no C(8) C(9) H(9) . . . 120.3 no C(10) C(9) H(9) . . . 120.3 no C(9) C(10) H(10) . . . 119.7 no C(11) C(10) H(10) . . . 119.7 no C(10) C(11) H(11) . . . 120.0 no C(12) C(11) H(11) . . . 120.0 no C(7) C(12) H(12) . . . 120.0 no C(11) C(12) H(12) . . . 120.0 no O(1) C(13) H(30) . . . 109.5 no O(1) C(13) H(31) . . . 109.5 no O(1) C(13) H(33) . . . 109.5 no H(30) C(13) H(31) . . . 109.5 no H(30) C(13) H(33) . . . 109.5 no H(31) C(13) H(33) . . . 109.5 no C(14) C(15) H(15) . . . 119.8 no C(16) C(15) H(15) . . . 119.8 no C(15) C(16) H(16) . . . 120.0 no C(17) C(16) H(16) . . . 120.0 no C(16) C(17) H(17) . . . 120.0 no C(18) C(17) H(17) . . . 120.0 no C(17) C(18) H(18) . . . 119.7 no C(19) C(18) H(18) . . . 119.6 no C(14) C(19) H(19) . . . 120.3 no C(18) C(19) H(19) . . . 120.3 no C(20) C(21) H(21) . . . 120.0 no C(22) C(21) H(21) . . . 120.0 no C(21) C(22) H(22) . . . 119.9 no C(23) C(22) H(22) . . . 119.9 no C(22) C(23) H(23) . . . 120.0 no C(24) C(23) H(23) . . . 120.0 no C(23) C(24) H(24) . . . 120.1 no C(25) C(24) H(24) . . . 120.1 no C(20) C(25) H(25) . . . 119.5 no C(24) C(25) H(25) . . . 119.5 no O(2) C(26) H(28) . . . 109.5 no O(2) C(26) H(26) . . . 109.5 no O(2) C(26) H(27) . . . 109.5 no H(28) C(26) H(26) . . . 109.5 no H(28) C(26) H(27) . . . 109.5 no H(26) C(26) H(27) . . . 109.5 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl(1) Pt(1) P(1) O(1) . . . . 58.22(15) ? Cl(1) Pt(1) P(1) C(1) . . . . -58.24(16) ? Cl(1) Pt(1) P(1) C(7) . . . . -175.70(19) ? Cl(2) Pt(1) P(1) O(1) . . . . 108.8(2) ? Cl(2) Pt(1) P(1) C(1) . . . . -7.6(3) ? Cl(2) Pt(1) P(1) C(7) . . . . -125.1(2) ? Cl(2) Pt(1) P(2) O(2) . . . . -154.11(14) ? Cl(2) Pt(1) P(2) C(14) . . . . 90.27(17) ? Cl(2) Pt(1) P(2) C(20) . . . . -33.70(17) ? P(1) Pt(1) P(2) O(2) . . . . 34.03(14) ? P(1) Pt(1) P(2) C(14) . . . . -81.59(17) ? P(1) Pt(1) P(2) C(20) . . . . 154.44(17) ? P(2) Pt(1) P(1) O(1) . . . . -118.04(15) ? P(2) Pt(1) P(1) C(1) . . . . 125.50(16) ? P(2) Pt(1) P(1) C(7) . . . . 8.04(19) ? Pt(1) P(1) O(1) C(13) . . . . 30.6(3) ? Pt(1) P(1) C(1) C(2) . . . . 155.6(3) ? Pt(1) P(1) C(1) C(6) . . . . -30.4(4) ? Pt(1) P(1) C(7) C(8) . . . . 65.7(4) ? Pt(1) P(1) C(7) C(12) . . . . -117.6(3) ? O(1) P(1) C(1) C(2) . . . . 31.0(4) ? O(1) P(1) C(1) C(6) . . . . -155.0(3) ? C(1) P(1) O(1) C(13) . . . . 152.1(3) ? O(1) P(1) C(7) C(8) . . . . -162.6(3) ? O(1) P(1) C(7) C(12) . . . . 14.1(4) ? C(7) P(1) O(1) C(13) . . . . -103.8(3) ? C(1) P(1) C(7) C(8) . . . . -57.1(4) ? C(1) P(1) C(7) C(12) . . . . 119.6(4) ? C(7) P(1) C(1) C(2) . . . . -75.3(4) ? C(7) P(1) C(1) C(6) . . . . 98.7(4) ? Pt(1) P(2) O(2) C(26) . . . . 65.8(3) ? Pt(1) P(2) C(14) C(15) . . . . -22.1(4) ? Pt(1) P(2) C(14) C(19) . . . . 151.8(3) ? Pt(1) P(2) C(20) C(21) . . . . 135.8(3) ? Pt(1) P(2) C(20) C(25) . . . . -47.3(4) ? O(2) P(2) C(14) C(15) . . . . -147.4(3) ? O(2) P(2) C(14) C(19) . . . . 26.5(4) ? C(14) P(2) O(2) C(26) . . . . -170.7(3) ? O(2) P(2) C(20) C(21) . . . . -96.5(4) ? O(2) P(2) C(20) C(25) . . . . 80.4(3) ? C(20) P(2) O(2) C(26) . . . . -60.0(3) ? C(14) P(2) C(20) C(21) . . . . 8.2(4) ? C(14) P(2) C(20) C(25) . . . . -174.9(3) ? C(20) P(2) C(14) C(15) . . . . 105.2(4) ? C(20) P(2) C(14) C(19) . . . . -80.9(4) ? P(1) C(1) C(2) C(3) . . . . 175.0(3) ? P(1) C(1) C(6) C(5) . . . . -174.2(3) ? C(2) C(1) C(6) C(5) . . . . -0.2(6) ? C(6) C(1) C(2) C(3) . . . . 0.9(7) ? C(1) C(2) C(3) C(4) . . . . -0.3(6) ? C(2) C(3) C(4) C(5) . . . . -1.2(8) ? C(3) C(4) C(5) C(6) . . . . 1.9(7) ? C(4) C(5) C(6) C(1) . . . . -1.2(7) ? P(1) C(7) C(8) C(9) . . . . 177.3(3) ? P(1) C(7) C(12) C(11) . . . . -176.5(3) ? C(8) C(7) C(12) C(11) . . . . 0.2(5) ? C(12) C(7) C(8) C(9) . . . . 0.6(7) ? C(7) C(8) C(9) C(10) . . . . -1.8(7) ? C(8) C(9) C(10) C(11) . . . . 2.2(7) ? C(9) C(10) C(11) C(12) . . . . -1.4(7) ? C(10) C(11) C(12) C(7) . . . . 0.2(5) ? P(2) C(14) C(15) C(16) . . . . 173.0(3) ? P(2) C(14) C(19) C(18) . . . . -173.4(3) ? C(15) C(14) C(19) C(18) . . . . 0.6(7) ? C(19) C(14) C(15) C(16) . . . . -1.0(7) ? C(14) C(15) C(16) C(17) . . . . 1.0(7) ? C(15) C(16) C(17) C(18) . . . . -0.6(7) ? C(16) C(17) C(18) C(19) . . . . 0.2(6) ? C(17) C(18) C(19) C(14) . . . . -0.2(5) ? P(2) C(20) C(21) C(22) . . . . 176.7(3) ? P(2) C(20) C(25) C(24) . . . . -175.6(3) ? C(21) C(20) C(25) C(24) . . . . 1.4(7) ? C(25) C(20) C(21) C(22) . . . . -0.2(5) ? C(20) C(21) C(22) C(23) . . . . -0.6(7) ? C(21) C(22) C(23) C(24) . . . . 0.2(6) ? C(22) C(23) C(24) C(25) . . . . 1.0(7) ? C(23) C(24) C(25) C(20) . . . . -1.8(7) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C10 H10 Cl1 4_555 0.95 2.72 3.642(6) 165 yes C16 H16 Cl1 3_557 0.95 2.72 3.518(5) 143 yes C4 H4 Cg1 3_657 0.95 2.88 3.692(5) 145 yes C19 H19 Cg2 3_567 0.95 2.83 3.641(4) 144 yes