Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO _database_code_CSD 160684 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Begum, Rowsham Ara' 'Hamaguchi, Makiko' 'Tanase, Tomoaki' _publ_contact_author_name 'Dr Tomoaki Tanase' _publ_contact_author_address ; Department of Chemistry Faculty of Science Nara Women's University Kitauoya-higashi-machi Nara 630-8285 Japan ; _publ_contact_author_email 'tanase@cc.nara-wu.ac.jp ' _publ_contact_author_fax '+81 742-20-3399 ' _publ_contact_author_phone '+81 742-20-3399' _publ_contact_letter ; ENTER TEXT OF LETTER ; #------------------------------------------------------------------------------ _audit_creation_date 'Thu Feb 8 14:20:03 2001' _audit_creation_method 'from TEXRAY.INF file' #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIFDIF' _computing_structure_refinement 'SHELXL93' _computing_publication_material 'teXsan' _computing_molecular_graphics 'ORTEP-II' #------------------------------------------------------------------------------ _chemical_formula_weight '2464.82' _chemical_formula_sum 'C97 H82 F12 N10 O P8 Pt3 ' _chemical_formula_moiety '[Pt3dpmp2(tcne2)(XylNC)2](PF6)2.Me2CO ' #------------------------------------------------------------------------------ _cell_length_a 13.872(4) _cell_length_b 53.16(1) _cell_length_c 15.130(4) _cell_angle_alpha 90 _cell_angle_beta 97.90(2) _cell_angle_gamma 90 _cell_volume 11050(4) _cell_formula_units_Z 4 _cell_measurement_temperature 155.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4816.00 _exptl_absorpt_coefficient_mu 3.955 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.727 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 155.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -5.73 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -3 -2 3 3 0 3 0 0 _diffrn_reflns_number 15082 _reflns_number_total 14355 _reflns_number_gt 10081 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.075 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 57 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.0 _diffrn_reflns_theta_max 22.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.06139 _diffrn_orient_matrix_UB_12 0.00033 _diffrn_orient_matrix_UB_13 -0.02755 _diffrn_orient_matrix_UB_21 -0.03334 _diffrn_orient_matrix_UB_22 -0.00921 _diffrn_orient_matrix_UB_23 -0.05355 _diffrn_orient_matrix_UB_31 -0.01967 _diffrn_orient_matrix_UB_32 0.01665 _diffrn_orient_matrix_UB_33 -0.02908 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_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) ; 'N' 'N' 0.006 0.003 ;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) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Pt' 'Pt' -1.703 8.390 ;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) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.06399(5) 0.17120(1) 0.29884(4) 0.0347(2) Uani 1.00 d . . . Pt(2) Pt 0.14162(5) 0.12653(1) 0.27775(4) 0.0326(2) Uani 1.00 d . . . Pt(3) Pt 0.09995(5) 0.06725(1) 0.25389(4) 0.0346(2) Uani 1.00 d . . . P(1) P 0.0356(4) 0.16292(8) 0.4430(3) 0.042(1) Uani 1.00 d . . . P(2) P 0.1786(3) 0.12313(8) 0.4277(3) 0.035(1) Uani 1.00 d . . . P(3) P 0.1263(3) 0.06620(7) 0.4100(3) 0.036(1) Uani 1.00 d . . . P(4) P 0.1052(3) 0.18308(7) 0.1608(3) 0.037(1) Uani 1.00 d . . . P(5) P 0.0761(3) 0.12888(8) 0.1315(3) 0.035(1) Uani 1.00 d . . . P(6) P 0.0742(3) 0.07226(8) 0.0982(3) 0.038(1) Uani 1.00 d . . . P(11) P 0.5627(5) 0.2420(1) 0.4986(6) 0.089(2) Uani 1.00 d . . . P(12) P 0.1039(8) 0.1200(1) 0.7879(5) 0.110(3) Uani 1.00 d . . . F(11) F 0.490(2) 0.2530(5) 0.434(2) 0.27(2) Uani 1.00 d . . . F(12) F 0.561(1) 0.2677(4) 0.540(2) 0.22(1) Uani 1.00 d . . . F(13) F 0.656(1) 0.2493(4) 0.458(2) 0.20(1) Uani 1.00 d . . . F(14) F 0.466(2) 0.2344(4) 0.530(2) 0.25(2) Uani 1.00 d . . . F(15) F 0.627(3) 0.2292(7) 0.569(2) 0.33(2) Uani 1.00 d . . . F(16) F 0.560(1) 0.2164(3) 0.447(2) 0.159(9) Uani 1.00 d . . . F(21) F 0.185(1) 0.1395(3) 0.7711(10) 0.124(6) Uani 1.00 d . . . F(22) F 0.025(2) 0.1322(3) 0.710(1) 0.150(7) Uani 1.00 d . . . F(23) F 0.065(2) 0.1369(4) 0.860(1) 0.177(9) Uani 1.00 d . . . F(24) F 0.176(2) 0.1049(4) 0.858(1) 0.162(8) Uani 1.00 d . . . F(25) F 0.027(2) 0.0997(3) 0.807(1) 0.164(9) Uani 1.00 d . . . F(26) F 0.137(2) 0.1033(3) 0.712(1) 0.135(7) Uani 1.00 d . . . O(701) O 0.556(2) 0.1420(4) 0.191(1) 0.04340(7) Uiso 0.50 d P . . O(702) O 0.734(4) 0.0915(10) 0.723(3) 0.1512(2) Uiso 0.50 d P . . N(1) N -0.024(1) 0.2246(3) 0.3128(9) 0.053(4) Uani 1.00 d . . . N(2) N -0.049(1) 0.0249(3) 0.2517(8) 0.043(4) Uani 1.00 d . . . N(11) N 0.216(1) 0.0914(3) 0.2558(9) 0.042(4) Uani 1.00 d . . . N(21) N 0.246(1) 0.0176(3) 0.242(1) 0.063(5) Uani 1.00 d . . . N(22) N 0.533(2) 0.0453(4) 0.401(1) 0.085(7) Uani 1.00 d . . . N(23) N 0.511(2) 0.0274(5) 0.118(1) 0.13(1) Uani 1.00 d . . . N(24) N 0.652(1) 0.0939(4) 0.275(1) 0.084(6) Uani 1.00 d . . . N(25) N 0.436(2) 0.0927(5) 0.042(1) 0.118(9) Uani 1.00 d . . . N(26) N 0.456(1) 0.1084(3) 0.428(1) 0.064(5) Uani 1.00 d . . . N(27) N 0.334(1) 0.1419(4) 0.175(1) 0.076(6) Uani 1.00 d . . . C(1) C 0.010(1) 0.2058(4) 0.313(1) 0.052(5) Uani 1.00 d . . . C(2) C 0.004(1) 0.0418(3) 0.249(1) 0.041(5) Uani 1.00 d . . . C(3) C 0.073(1) 0.1311(3) 0.484(1) 0.038(4) Uani 1.00 d . . . C(4) C 0.208(1) 0.0906(3) 0.464(1) 0.043(4) Uani 1.00 d . . . C(5) C 0.114(1) 0.1577(3) 0.079(1) 0.035(4) Uani 1.00 d . . . C(6) C 0.115(1) 0.1028(3) 0.065(1) 0.037(4) Uani 1.00 d . . . C(11) C 0.301(1) 0.0839(3) 0.251(1) 0.044(4) Uani 1.00 d . . . C(12) C 0.336(1) 0.0584(3) 0.239(1) 0.045(4) Uani 1.00 d . . . C(13) C 0.447(1) 0.0586(4) 0.240(1) 0.059(5) Uani 1.00 d . . . C(14) C 0.468(2) 0.0871(4) 0.215(1) 0.067(6) Uani 1.00 d . . . C(15) C 0.388(1) 0.1018(3) 0.258(1) 0.037(4) Uani 1.00 d . . . C(21) C 0.282(1) 0.0361(4) 0.240(1) 0.046(5) Uani 1.00 d . . . C(22) C 0.499(1) 0.0513(4) 0.331(2) 0.059(6) Uani 1.00 d . . . C(23) C 0.480(2) 0.0406(5) 0.166(2) 0.085(8) Uani 1.00 d . . . C(24) C 0.575(2) 0.0925(4) 0.249(1) 0.056(5) Uani 1.00 d . . . C(25) C 0.451(1) 0.0894(5) 0.115(2) 0.074(7) Uani 1.00 d . . . C(26) C 0.431(2) 0.1065(4) 0.355(2) 0.067(6) Uani 1.00 d . . . C(27) C 0.361(1) 0.1262(4) 0.213(2) 0.066(6) Uani 1.00 d . . . C(31) C -0.062(2) 0.2500(3) 0.307(1) 0.069(7) Uani 1.00 d . . . C(32) C -0.163(2) 0.2530(5) 0.281(2) 0.090(8) Uani 1.00 d . . . C(33) C -0.188(3) 0.2774(9) 0.274(2) 0.16(2) Uani 1.00 d . . . C(34) C -0.106(4) 0.2975(6) 0.304(3) 0.13(1) Uani 1.00 d . . . C(35) C -0.025(3) 0.2933(5) 0.333(2) 0.11(1) Uani 1.00 d . . . C(36) C 0.004(2) 0.2689(5) 0.333(2) 0.083(7) Uani 1.00 d . . . C(37) C -0.229(2) 0.2319(5) 0.260(2) 0.094(8) Uani 1.00 d . . . C(38) C 0.108(2) 0.2625(4) 0.358(2) 0.093(9) Uani 1.00 d . . . C(41) C -0.110(1) 0.0020(3) 0.254(1) 0.048(5) Uani 1.00 d . . . C(42) C -0.205(1) 0.0050(3) 0.264(1) 0.048(5) Uani 1.00 d . . . C(43) C -0.257(2) -0.0173(4) 0.268(1) 0.063(6) Uani 1.00 d . . . C(44) C -0.219(2) -0.0392(4) 0.256(2) 0.068(6) Uani 1.00 d . . . C(45) C -0.123(2) -0.0415(3) 0.243(1) 0.068(7) Uani 1.00 d . . . C(46) C -0.061(2) -0.0210(3) 0.241(1) 0.055(5) Uani 1.00 d . . . C(47) C -0.251(1) 0.0293(4) 0.272(1) 0.063(6) Uani 1.00 d . . . C(48) C 0.045(2) -0.0218(3) 0.229(1) 0.061(6) Uani 1.00 d . . . C(111) C 0.104(1) 0.1839(3) 0.524(1) 0.03574(5) Uiso 1.00 d . . . C(112) C 0.097(1) 0.1807(4) 0.614(1) 0.05912(7) Uiso 1.00 d . . . C(113) C 0.155(2) 0.1957(4) 0.678(1) 0.07156(8) Uiso 1.00 d . . . C(114) C 0.214(2) 0.2137(4) 0.652(1) 0.06903(7) Uiso 1.00 d . . . C(115) C 0.219(1) 0.2165(4) 0.559(1) 0.05409(6) Uiso 1.00 d . . . C(116) C 0.164(1) 0.2017(4) 0.496(1) 0.05345(6) Uiso 1.00 d . . . C(121) C -0.092(1) 0.1642(3) 0.458(1) 0.04873(6) Uiso 1.00 d . . . C(122) C -0.124(2) 0.1834(5) 0.511(2) 0.08774(9) Uiso 1.00 d . . . C(123) C -0.230(2) 0.1844(5) 0.514(2) 0.09430(10) Uiso 1.00 d . . . C(124) C -0.290(2) 0.1680(4) 0.474(2) 0.07824(8) Uiso 1.00 d . . . C(125) C -0.257(2) 0.1475(4) 0.423(1) 0.07060(8) Uiso 1.00 d . . . C(126) C -0.158(1) 0.1477(4) 0.417(1) 0.05890(7) Uiso 1.00 d . . . C(211) C 0.277(1) 0.1423(3) 0.484(1) 0.03422(5) Uiso 1.00 d . . . C(212) C 0.303(1) 0.1410(4) 0.575(1) 0.05523(6) Uiso 1.00 d . . . C(213) C 0.376(2) 0.1566(4) 0.614(1) 0.06981(7) Uiso 1.00 d . . . C(214) C 0.428(2) 0.1717(4) 0.566(1) 0.07058(8) Uiso 1.00 d . . . C(215) C 0.401(2) 0.1734(4) 0.474(1) 0.06653(7) Uiso 1.00 d . . . C(216) C 0.325(1) 0.1577(3) 0.433(1) 0.04456(5) Uiso 1.00 d . . . C(311) C 0.013(1) 0.0702(3) 0.459(1) 0.04030(5) Uiso 1.00 d . . . C(312) C 0.015(1) 0.0684(3) 0.552(1) 0.04876(6) Uiso 1.00 d . . . C(313) C -0.066(1) 0.0725(4) 0.588(1) 0.05889(7) Uiso 1.00 d . . . C(314) C -0.150(2) 0.0780(4) 0.539(1) 0.07075(8) Uiso 1.00 d . . . C(315) C -0.157(2) 0.0804(4) 0.447(1) 0.06596(7) Uiso 1.00 d . . . C(316) C -0.073(1) 0.0759(3) 0.406(1) 0.04445(5) Uiso 1.00 d . . . C(321) C 0.180(1) 0.0368(3) 0.4554(10) 0.03365(5) Uiso 1.00 d . . . C(322) C 0.118(1) 0.0165(3) 0.459(1) 0.04435(5) Uiso 1.00 d . . . C(323) C 0.159(1) -0.0074(4) 0.484(1) 0.06126(7) Uiso 1.00 d . . . C(324) C 0.256(2) -0.0091(4) 0.501(1) 0.06583(7) Uiso 1.00 d . . . C(325) C 0.321(2) 0.0103(4) 0.497(1) 0.06571(7) Uiso 1.00 d . . . C(326) C 0.278(1) 0.0344(4) 0.474(1) 0.06189(7) Uiso 1.00 d . . . C(411) C 0.018(1) 0.2059(3) 0.103(1) 0.04015(5) Uiso 1.00 d . . . C(412) C -0.076(1) 0.1981(3) 0.072(1) 0.04678(6) Uiso 1.00 d . . . C(413) C -0.142(2) 0.2164(4) 0.034(1) 0.06514(7) Uiso 1.00 d . . . C(414) C -0.116(1) 0.2416(4) 0.034(1) 0.05873(7) Uiso 1.00 d . . . C(415) C -0.024(1) 0.2490(4) 0.069(1) 0.06057(7) Uiso 1.00 d . . . C(416) C 0.043(1) 0.2315(4) 0.103(1) 0.05136(6) Uiso 1.00 d . . . C(421) C 0.219(1) 0.1993(3) 0.174(1) 0.03733(5) Uiso 1.00 d . . . C(422) C 0.263(1) 0.2053(4) 0.097(1) 0.05813(7) Uiso 1.00 d . . . C(423) C 0.351(2) 0.2203(4) 0.104(1) 0.06655(7) Uiso 1.00 d . . . C(424) C 0.385(2) 0.2289(4) 0.187(1) 0.06740(7) Uiso 1.00 d . . . C(425) C 0.349(2) 0.2226(4) 0.261(1) 0.07230(8) Uiso 1.00 d . . . C(426) C 0.261(1) 0.2077(4) 0.255(1) 0.05729(7) Uiso 1.00 d . . . C(511) C -0.057(1) 0.1307(3) 0.108(1) 0.03469(5) Uiso 1.00 d . . . C(512) C -0.113(1) 0.1316(3) 0.174(1) 0.04832(6) Uiso 1.00 d . . . C(513) C -0.212(1) 0.1338(4) 0.157(1) 0.06044(7) Uiso 1.00 d . . . C(514) C -0.255(2) 0.1334(4) 0.071(1) 0.07331(8) Uiso 1.00 d . . . C(515) C -0.199(1) 0.1323(4) -0.002(1) 0.05852(7) Uiso 1.00 d . . . C(516) C -0.101(1) 0.1311(3) 0.018(1) 0.04841(6) Uiso 1.00 d . . . C(611) C -0.052(1) 0.0693(3) 0.046(1) 0.03597(5) Uiso 1.00 d . . . C(612) C -0.130(1) 0.0701(3) 0.096(1) 0.05114(6) Uiso 1.00 d . . . C(613) C -0.228(2) 0.0683(4) 0.053(1) 0.06884(8) Uiso 1.00 d . . . C(614) C -0.244(2) 0.0666(4) -0.036(2) 0.07598(8) Uiso 1.00 d . . . C(615) C -0.168(2) 0.0658(4) -0.089(1) 0.06474(7) Uiso 1.00 d . . . C(616) C -0.071(1) 0.0672(3) -0.045(1) 0.05120(6) Uiso 1.00 d . . . C(621) C 0.142(1) 0.0491(3) 0.040(1) 0.04151(5) Uiso 1.00 d . . . C(622) C 0.106(1) 0.0245(4) 0.039(1) 0.05814(7) Uiso 1.00 d . . . C(623) C 0.162(2) 0.0059(4) 0.005(1) 0.06789(7) Uiso 1.00 d . . . C(624) C 0.244(2) 0.0102(4) -0.026(1) 0.06581(7) Uiso 1.00 d . . . C(625) C 0.277(2) 0.0351(4) -0.027(1) 0.06686(7) Uiso 1.00 d . . . C(626) C 0.224(1) 0.0542(4) 0.008(1) 0.05187(6) Uiso 1.00 d . . . C(711) C 0.554(2) 0.1618(5) 0.194(2) 0.02436(8) Uiso 0.50 d P . . C(712) C 0.534(4) 0.1723(9) 0.281(3) 0.0821(2) Uiso 0.50 d P . . C(713) C 0.581(5) 0.177(1) 0.131(5) 0.1316(3) Uiso 0.50 d P . . C(721) C 0.725(7) 0.120(2) 0.703(6) 0.1837(4) Uiso 0.50 d P . . C(722) C 0.802(4) 0.1308(10) 0.714(3) 0.0851(2) Uiso 0.50 d P . . C(723) C 0.633(4) 0.1190(9) 0.628(3) 0.0791(2) Uiso 0.50 d P . . H(1) H 0.0864 0.1308 0.5459 0.0362 Uiso 1.00 calc . . . H(2) H 0.0187 0.1195 0.4655 0.0362 Uiso 1.00 calc . . . H(3) H 0.2742 0.0874 0.4523 0.0337 Uiso 1.00 calc . . . H(4) H 0.2095 0.0901 0.5276 0.0337 Uiso 1.00 calc . . . H(5) H 0.0721 0.1612 0.0232 0.0378 Uiso 1.00 calc . . . H(6) H 0.1792 0.1563 0.0641 0.0378 Uiso 1.00 calc . . . H(7) H 0.0883 0.1057 0.0021 0.0401 Uiso 1.00 calc . . . H(8) H 0.1839 0.1029 0.0678 0.0401 Uiso 1.00 calc . . . H(9) H -0.2526 0.2823 0.2480 0.1400 Uiso 1.00 calc . . . H(10) H -0.1364 0.3134 0.2953 0.1194 Uiso 1.00 calc . . . H(11) H 0.0199 0.3077 0.3478 0.1214 Uiso 1.00 calc . . . H(12) H -0.3253 -0.0165 0.2765 0.0689 Uiso 1.00 calc . . . H(13) H -0.2589 -0.0551 0.2568 0.0709 Uiso 1.00 calc . . . H(14) H -0.0966 -0.0580 0.2304 0.0702 Uiso 1.00 calc . . . H(15) H -0.2815 0.2310 0.2943 0.0991 Uiso 1.00 calc . . . H(16) H -0.2549 0.2308 0.1980 0.0991 Uiso 1.00 calc . . . H(17) H -0.1941 0.2151 0.2723 0.0991 Uiso 1.00 calc . . . H(18) H 0.1182 0.2516 0.4136 0.0870 Uiso 1.00 calc . . . H(19) H 0.1376 0.2540 0.3154 0.0870 Uiso 1.00 calc . . . H(20) H 0.1506 0.2772 0.3781 0.0870 Uiso 1.00 calc . . . H(21) H -0.2036 0.0424 0.2699 0.0620 Uiso 1.00 calc . . . H(22) H -0.3033 0.0320 0.2260 0.0620 Uiso 1.00 calc . . . H(23) H -0.2752 0.0308 0.3288 0.0620 Uiso 1.00 calc . . . H(24) H 0.0698 -0.0380 0.2196 0.0664 Uiso 1.00 calc . . . H(25) H 0.0556 -0.0122 0.1718 0.0664 Uiso 1.00 calc . . . H(26) H 0.0883 -0.0133 0.2740 0.0664 Uiso 1.00 calc . . . H(27) H 0.0478 0.1680 0.6339 0.0642 Uiso 1.00 calc . . . H(28) H 0.1475 0.1925 0.7417 0.0789 Uiso 1.00 calc . . . H(29) H 0.2487 0.2240 0.6977 0.0736 Uiso 1.00 calc . . . H(30) H 0.2628 0.2294 0.5417 0.0594 Uiso 1.00 calc . . . H(31) H 0.1666 0.2040 0.4327 0.0622 Uiso 1.00 calc . . . H(32) H -0.0817 0.1962 0.5414 0.0895 Uiso 1.00 calc . . . H(33) H -0.2537 0.1988 0.5461 0.1064 Uiso 1.00 calc . . . H(34) H -0.3633 0.1707 0.4746 0.0998 Uiso 1.00 calc . . . H(35) H -0.2988 0.1355 0.3944 0.0915 Uiso 1.00 calc . . . H(36) H -0.1306 0.1341 0.3782 0.0657 Uiso 1.00 calc . . . H(37) H 0.2669 0.1292 0.6092 0.0581 Uiso 1.00 calc . . . H(38) H 0.3915 0.1559 0.6795 0.0805 Uiso 1.00 calc . . . H(39) H 0.4803 0.1817 0.5916 0.0802 Uiso 1.00 calc . . . H(40) H 0.4351 0.1835 0.4330 0.0661 Uiso 1.00 calc . . . H(41) H 0.3040 0.1574 0.3692 0.0408 Uiso 1.00 calc . . . H(42) H 0.0741 0.0642 0.5888 0.0437 Uiso 1.00 calc . . . H(43) H -0.0669 0.0710 0.6527 0.0621 Uiso 1.00 calc . . . H(44) H -0.2076 0.0806 0.5679 0.0690 Uiso 1.00 calc . . . H(45) H -0.2174 0.0854 0.4130 0.0656 Uiso 1.00 calc . . . H(46) H -0.0756 0.0769 0.3433 0.0507 Uiso 1.00 calc . . . H(47) H 0.0477 0.0186 0.4421 0.0439 Uiso 1.00 calc . . . H(48) H 0.1170 -0.0217 0.4881 0.0603 Uiso 1.00 calc . . . H(49) H 0.2826 -0.0254 0.5214 0.0675 Uiso 1.00 calc . . . H(50) H 0.3933 0.0083 0.5080 0.0749 Uiso 1.00 calc . . . H(51) H 0.3207 0.0493 0.4732 0.0563 Uiso 1.00 calc . . . H(52) H -0.0965 0.1804 0.0763 0.0535 Uiso 1.00 calc . . . H(53) H -0.2071 0.2118 0.0120 0.0727 Uiso 1.00 calc . . . H(54) H -0.1622 0.2541 0.0068 0.0631 Uiso 1.00 calc . . . H(55) H -0.0085 0.2668 0.0667 0.0747 Uiso 1.00 calc . . . H(56) H 0.1074 0.2365 0.1300 0.0547 Uiso 1.00 calc . . . H(57) H 0.2378 0.1975 0.0367 0.0652 Uiso 1.00 calc . . . H(58) H 0.3799 0.2252 0.0530 0.0725 Uiso 1.00 calc . . . H(59) H 0.4427 0.2395 0.1931 0.0792 Uiso 1.00 calc . . . H(60) H 0.3790 0.2290 0.3208 0.0749 Uiso 1.00 calc . . . H(61) H 0.2300 0.2045 0.3079 0.0622 Uiso 1.00 calc . . . H(62) H -0.0814 0.1300 0.2385 0.0529 Uiso 1.00 calc . . . H(63) H -0.2496 0.1353 0.2039 0.0615 Uiso 1.00 calc . . . H(64) H -0.3261 0.1360 0.0582 0.0799 Uiso 1.00 calc . . . H(65) H -0.2305 0.1322 -0.0626 0.0645 Uiso 1.00 calc . . . H(66) H -0.0604 0.1301 -0.0289 0.0471 Uiso 1.00 calc . . . H(67) H -0.1163 0.0723 0.1598 0.0572 Uiso 1.00 calc . . . H(68) H -0.2797 0.0694 0.0898 0.0691 Uiso 1.00 calc . . . H(69) H -0.3102 0.0679 -0.0611 0.0845 Uiso 1.00 calc . . . H(70) H -0.1804 0.0635 -0.1522 0.0774 Uiso 1.00 calc . . . H(71) H -0.0135 0.0658 -0.0784 0.0542 Uiso 1.00 calc . . . H(72) H 0.0473 0.0200 0.0646 0.0635 Uiso 1.00 calc . . . H(73) H 0.1392 -0.0106 0.0060 0.0678 Uiso 1.00 calc . . . H(74) H 0.2805 -0.0027 -0.0503 0.0695 Uiso 1.00 calc . . . H(75) H 0.3364 0.0378 -0.0504 0.0811 Uiso 1.00 calc . . . H(76) H 0.2454 0.0711 0.0072 0.0531 Uiso 1.00 calc . . . 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) 0.0434(4) 0.0206(4) 0.0413(4) 0.0012(3) 0.0098(3) 0.0018(3) Pt(2) 0.0391(4) 0.0217(4) 0.0373(4) 0.0017(3) 0.0062(3) 0.0012(3) Pt(3) 0.0430(4) 0.0231(4) 0.0372(4) 0.0016(3) 0.0035(3) 0.0002(3) P(1) 0.056(3) 0.021(2) 0.049(3) 0.002(2) 0.015(2) 0.001(2) P(2) 0.041(3) 0.025(2) 0.040(2) 0.000(2) 0.005(2) -0.002(2) P(3) 0.042(3) 0.025(2) 0.039(2) 0.003(2) 0.000(2) 0.004(2) P(4) 0.047(3) 0.022(2) 0.042(3) 0.004(2) 0.011(2) 0.004(2) P(5) 0.037(3) 0.026(2) 0.042(2) 0.001(2) 0.007(2) -0.002(2) P(6) 0.051(3) 0.025(2) 0.036(2) 0.005(2) 0.005(2) 0.000(2) P(11) 0.057(4) 0.059(4) 0.149(7) 0.003(3) 0.008(4) -0.034(4) P(12) 0.222(10) 0.047(4) 0.075(5) 0.008(5) 0.071(6) 0.018(3) F(11) 0.27(3) 0.19(3) 0.28(3) 0.00(2) -0.17(3) -0.01(2) F(12) 0.12(1) 0.13(2) 0.44(4) -0.03(1) 0.11(2) -0.18(2) F(13) 0.12(1) 0.14(2) 0.35(3) -0.08(1) 0.13(2) -0.12(2) F(14) 0.19(2) 0.09(1) 0.52(5) -0.04(1) 0.26(3) -0.07(2) F(15) 0.45(6) 0.36(5) 0.15(2) 0.23(4) -0.06(3) 0.00(3) F(16) 0.08(1) 0.12(1) 0.29(3) -0.009(10) 0.05(1) -0.11(2) F(21) 0.22(2) 0.059(9) 0.09(1) -0.03(1) 0.02(1) 0.010(8) F(22) 0.21(2) 0.12(1) 0.13(1) -0.02(1) 0.05(1) 0.05(1) F(23) 0.32(3) 0.10(1) 0.12(1) -0.01(2) 0.09(2) -0.04(1) F(24) 0.19(2) 0.18(2) 0.12(1) 0.02(2) 0.04(1) 0.08(1) F(25) 0.25(2) 0.09(1) 0.19(2) 0.03(1) 0.14(2) 0.08(1) F(26) 0.23(2) 0.08(1) 0.11(1) -0.04(1) 0.08(1) -0.011(9) N(1) 0.10(1) 0.023(8) 0.044(9) 0.015(9) 0.026(9) 0.013(7) N(2) 0.057(10) 0.041(9) 0.030(8) 0.017(8) 0.005(7) 0.002(7) N(11) 0.043(10) 0.042(9) 0.041(9) -0.014(7) 0.004(7) -0.001(7) N(21) 0.08(1) 0.025(9) 0.08(1) 0.010(9) 0.003(10) -0.007(8) N(22) 0.10(2) 0.09(2) 0.05(1) 0.05(1) 0.00(1) -0.01(1) N(23) 0.14(2) 0.15(2) 0.08(1) 0.11(2) 0.00(1) -0.07(1) N(24) 0.06(1) 0.07(1) 0.12(2) -0.02(1) 0.01(1) 0.01(1) N(25) 0.12(2) 0.17(3) 0.06(1) -0.04(2) 0.01(1) 0.00(1) N(26) 0.06(1) 0.06(1) 0.07(1) 0.012(9) 0.006(10) -0.025(10) N(27) 0.05(1) 0.05(1) 0.13(2) 0.008(9) 0.02(1) 0.02(1) C(1) 0.07(1) 0.05(1) 0.04(1) 0.00(1) 0.018(10) 0.021(9) C(2) 0.04(1) 0.001(7) 0.08(1) 0.005(8) -0.007(9) -0.006(8) C(3) 0.06(1) 0.012(8) 0.038(9) 0.008(7) -0.003(8) -0.012(7) C(4) 0.05(1) 0.037(10) 0.036(10) -0.002(8) -0.007(8) 0.000(8) C(5) 0.041(10) 0.021(8) 0.047(10) -0.001(7) 0.015(8) -0.003(7) C(6) 0.04(1) 0.026(9) 0.041(10) 0.002(8) 0.003(8) 0.013(7) C(11) 0.03(1) 0.05(1) 0.05(1) 0.007(9) 0.002(8) 0.013(9) C(12) 0.05(1) 0.04(1) 0.06(1) 0.004(9) 0.023(9) -0.004(8) C(13) 0.06(1) 0.06(1) 0.07(1) 0.02(1) 0.01(1) 0.00(1) C(14) 0.07(1) 0.07(1) 0.06(1) 0.01(1) 0.00(1) -0.02(1) C(15) 0.031(9) 0.032(9) 0.05(1) 0.003(8) 0.008(8) 0.002(8) C(21) 0.04(1) 0.04(1) 0.05(1) 0.018(10) -0.014(9) -0.001(9) C(22) 0.06(1) 0.05(1) 0.07(2) 0.02(1) 0.02(1) -0.02(1) C(23) 0.07(2) 0.08(2) 0.10(2) 0.02(1) -0.01(1) -0.01(1) C(24) 0.04(1) 0.06(1) 0.08(1) 0.00(1) 0.02(1) 0.00(1) C(25) 0.04(1) 0.12(2) 0.07(2) 0.00(1) 0.02(1) 0.00(1) C(26) 0.06(1) 0.07(1) 0.07(2) -0.02(1) 0.01(1) -0.03(1) C(27) 0.04(1) 0.04(1) 0.11(2) 0.00(1) 0.00(1) 0.03(1) C(31) 0.14(2) 0.02(1) 0.05(1) 0.01(1) 0.04(1) 0.004(9) C(32) 0.11(2) 0.06(2) 0.10(2) 0.05(2) 0.00(2) 0.02(1) C(33) 0.15(3) 0.23(5) 0.10(2) 0.14(3) 0.02(2) 0.03(3) C(34) 0.21(5) 0.05(2) 0.14(3) 0.01(3) 0.06(3) 0.02(2) C(35) 0.16(3) 0.05(2) 0.14(3) 0.05(2) 0.03(2) 0.01(2) C(36) 0.11(2) 0.07(2) 0.08(2) 0.03(2) 0.04(2) 0.01(1) C(37) 0.10(2) 0.09(2) 0.09(2) 0.00(2) 0.00(2) -0.01(2) C(38) 0.15(3) 0.04(1) 0.09(2) -0.02(2) 0.04(2) 0.00(1) C(41) 0.07(1) 0.03(1) 0.04(1) -0.030(10) -0.010(9) 0.001(8) C(42) 0.05(1) 0.04(1) 0.06(1) -0.011(9) 0.008(9) -0.008(9) C(43) 0.06(1) 0.07(2) 0.05(1) -0.02(1) 0.01(1) 0.02(1) C(44) 0.07(2) 0.03(1) 0.09(2) -0.03(1) -0.01(1) 0.00(1) C(45) 0.15(2) 0.02(1) 0.03(1) 0.00(1) 0.00(1) -0.013(8) C(46) 0.08(2) 0.04(1) 0.05(1) 0.01(1) 0.00(1) -0.007(9) C(47) 0.05(1) 0.05(1) 0.10(2) -0.005(10) 0.03(1) 0.02(1) C(48) 0.10(2) 0.027(10) 0.06(1) 0.00(1) 0.01(1) -0.007(9) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0889P)^2^+230.9415P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0003 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10081 _refine_ls_number_parameters 877 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1134 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.2270 _refine_ls_goodness_of_fit_ref 1.391 _refine_ls_restrained_S_all 1.391 _refine_ls_shift/su_max 0.5750 _refine_ls_shift/su_mean 0.0130 _refine_diff_density_min -1.54 _refine_diff_density_max 1.69 _refine_diff_density_rms 0.21 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt(1) Pt(2) 2.6446(8) 1_555 1_555 yes Pt(1) P(1) 2.312(5) 1_555 1_555 yes Pt(1) P(4) 2.328(5) 1_555 1_555 yes Pt(1) C(1) 2.01(2) 1_555 1_555 yes Pt(2) P(2) 2.263(4) 1_555 1_555 yes Pt(2) P(5) 2.277(4) 1_555 1_555 yes Pt(2) N(11) 2.18(1) 1_555 1_555 yes Pt(3) P(3) 2.341(4) 1_555 1_555 yes Pt(3) P(6) 2.349(4) 1_555 1_555 yes Pt(3) N(11) 2.05(1) 1_555 1_555 yes Pt(3) C(2) 1.90(2) 1_555 1_555 yes P(1) C(3) 1.85(1) 1_555 1_555 yes P(1) C(111) 1.82(2) 1_555 1_555 yes P(1) C(121) 1.81(2) 1_555 1_555 yes P(2) C(3) 1.84(2) 1_555 1_555 yes P(2) C(4) 1.84(2) 1_555 1_555 yes P(2) C(211) 1.82(2) 1_555 1_555 yes P(3) C(4) 1.84(2) 1_555 1_555 yes P(3) C(311) 1.84(2) 1_555 1_555 yes P(3) C(321) 1.82(2) 1_555 1_555 yes P(4) C(5) 1.85(2) 1_555 1_555 yes P(4) C(411) 1.85(2) 1_555 1_555 yes P(4) C(421) 1.79(2) 1_555 1_555 yes P(5) C(5) 1.84(2) 1_555 1_555 yes P(5) C(6) 1.84(2) 1_555 1_555 yes P(5) C(511) 1.84(2) 1_555 1_555 yes P(6) C(6) 1.81(2) 1_555 1_555 yes P(6) C(611) 1.83(2) 1_555 1_555 yes P(6) C(621) 1.84(2) 1_555 1_555 yes P(11) F(11) 1.44(3) 1_555 1_555 yes P(11) F(12) 1.50(2) 1_555 1_555 yes P(11) F(13) 1.55(2) 1_555 1_555 yes P(11) F(14) 1.54(3) 1_555 1_555 yes P(11) F(15) 1.46(3) 1_555 1_555 yes P(11) F(16) 1.57(2) 1_555 1_555 yes P(12) F(21) 1.57(2) 1_555 1_555 yes P(12) F(22) 1.63(2) 1_555 1_555 yes P(12) F(23) 1.56(2) 1_555 1_555 yes P(12) F(24) 1.57(2) 1_555 1_555 yes P(12) F(25) 1.57(2) 1_555 1_555 yes P(12) F(26) 1.57(2) 1_555 1_555 yes O(701) C(711) 1.05(4) 1_555 1_555 yes O(702) C(721) 1.5(1) 1_555 1_555 yes N(1) C(1) 1.11(3) 1_555 1_555 yes N(1) C(31) 1.45(2) 1_555 1_555 yes N(2) C(2) 1.16(2) 1_555 1_555 yes N(2) C(41) 1.48(2) 1_555 1_555 yes N(11) C(11) 1.26(2) 1_555 1_555 yes N(21) C(21) 1.10(2) 1_555 1_555 yes N(22) C(22) 1.14(3) 1_555 1_555 yes N(23) C(23) 1.13(4) 1_555 1_555 yes N(24) C(24) 1.09(3) 1_555 1_555 yes N(25) C(25) 1.11(3) 1_555 1_555 yes N(26) C(26) 1.11(3) 1_555 1_555 yes N(27) C(27) 1.05(3) 1_555 1_555 yes C(11) C(12) 1.46(2) 1_555 1_555 yes C(11) C(15) 1.54(2) 1_555 1_555 yes C(12) C(13) 1.54(3) 1_555 1_555 yes C(12) C(21) 1.40(3) 1_555 1_555 yes C(13) C(14) 1.60(3) 1_555 1_555 yes C(13) C(22) 1.52(3) 1_555 1_555 yes C(13) C(23) 1.59(3) 1_555 1_555 yes C(14) C(15) 1.57(3) 1_555 1_555 yes C(14) C(24) 1.52(3) 1_555 1_555 yes C(14) C(25) 1.51(3) 1_555 1_555 yes C(15) C(26) 1.52(3) 1_555 1_555 yes C(15) C(27) 1.49(3) 1_555 1_555 yes C(31) C(32) 1.41(4) 1_555 1_555 yes C(31) C(36) 1.37(3) 1_555 1_555 yes C(32) C(33) 1.35(5) 1_555 1_555 yes C(32) C(37) 1.46(4) 1_555 1_555 yes C(33) C(34) 1.58(6) 1_555 1_555 yes C(34) C(35) 1.17(6) 1_555 1_555 yes C(35) C(36) 1.36(4) 1_555 1_555 yes C(36) C(38) 1.48(4) 1_555 1_555 yes C(41) C(42) 1.36(3) 1_555 1_555 yes C(41) C(46) 1.42(3) 1_555 1_555 yes C(42) C(43) 1.39(3) 1_555 1_555 yes C(42) C(47) 1.46(3) 1_555 1_555 yes C(43) C(44) 1.30(3) 1_555 1_555 yes C(44) C(45) 1.37(4) 1_555 1_555 yes C(45) C(46) 1.39(3) 1_555 1_555 yes C(46) C(48) 1.51(3) 1_555 1_555 yes C(111) C(112) 1.39(3) 1_555 1_555 yes C(111) C(116) 1.37(3) 1_555 1_555 yes C(112) C(113) 1.42(3) 1_555 1_555 yes C(113) C(114) 1.35(3) 1_555 1_555 yes C(114) C(115) 1.42(3) 1_555 1_555 yes C(115) C(116) 1.39(3) 1_555 1_555 yes C(121) C(122) 1.41(3) 1_555 1_555 yes C(121) C(126) 1.36(3) 1_555 1_555 yes C(122) C(123) 1.47(4) 1_555 1_555 yes C(123) C(124) 1.30(3) 1_555 1_555 yes C(124) C(125) 1.44(3) 1_555 1_555 yes C(125) C(126) 1.40(3) 1_555 1_555 yes C(211) C(212) 1.39(2) 1_555 1_555 yes C(211) C(216) 1.35(2) 1_555 1_555 yes C(212) C(213) 1.38(3) 1_555 1_555 yes C(213) C(214) 1.36(3) 1_555 1_555 yes C(214) C(215) 1.38(3) 1_555 1_555 yes C(215) C(216) 1.42(3) 1_555 1_555 yes C(311) C(312) 1.41(2) 1_555 1_555 yes C(311) C(316) 1.38(2) 1_555 1_555 yes C(312) C(313) 1.34(3) 1_555 1_555 yes C(313) C(314) 1.32(3) 1_555 1_555 yes C(314) C(315) 1.39(3) 1_555 1_555 yes C(315) C(316) 1.41(3) 1_555 1_555 yes C(321) C(322) 1.38(2) 1_555 1_555 yes C(321) C(326) 1.36(3) 1_555 1_555 yes C(322) C(323) 1.43(3) 1_555 1_555 yes C(323) C(324) 1.34(3) 1_555 1_555 yes C(324) C(325) 1.38(3) 1_555 1_555 yes C(325) C(326) 1.44(3) 1_555 1_555 yes C(411) C(412) 1.38(2) 1_555 1_555 yes C(411) C(416) 1.40(2) 1_555 1_555 yes C(412) C(413) 1.40(3) 1_555 1_555 yes C(413) C(414) 1.39(3) 1_555 1_555 yes C(414) C(415) 1.37(3) 1_555 1_555 yes C(415) C(416) 1.37(3) 1_555 1_555 yes C(421) C(422) 1.42(3) 1_555 1_555 yes C(421) C(426) 1.35(2) 1_555 1_555 yes C(422) C(423) 1.45(3) 1_555 1_555 yes C(423) C(424) 1.36(3) 1_555 1_555 yes C(424) C(425) 1.33(3) 1_555 1_555 yes C(425) C(426) 1.45(3) 1_555 1_555 yes C(511) C(512) 1.35(3) 1_555 1_555 yes C(511) C(516) 1.40(2) 1_555 1_555 yes C(512) C(513) 1.36(3) 1_555 1_555 yes C(513) C(514) 1.35(3) 1_555 1_555 yes C(514) C(515) 1.43(3) 1_555 1_555 yes C(515) C(516) 1.35(3) 1_555 1_555 yes C(611) C(612) 1.41(3) 1_555 1_555 yes C(611) C(616) 1.36(2) 1_555 1_555 yes C(612) C(613) 1.42(3) 1_555 1_555 yes C(613) C(614) 1.33(3) 1_555 1_555 yes C(614) C(615) 1.42(3) 1_555 1_555 yes C(615) C(616) 1.42(3) 1_555 1_555 yes C(621) C(622) 1.40(3) 1_555 1_555 yes C(621) C(626) 1.32(3) 1_555 1_555 yes C(622) C(623) 1.40(3) 1_555 1_555 yes C(623) C(624) 1.31(3) 1_555 1_555 yes C(624) C(625) 1.40(3) 1_555 1_555 yes C(625) C(626) 1.40(3) 1_555 1_555 yes C(711) C(712) 1.49(6) 1_555 1_555 yes C(711) C(713) 1.35(8) 1_555 1_555 yes C(721) C(722) 1.2(1) 1_555 1_555 yes C(721) C(723) 1.59(9) 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Pt(2) Pt(1) P(1) 93.9(1) 1_555 1_555 1_555 yes Pt(2) Pt(1) P(4) 88.91(10) 1_555 1_555 1_555 yes Pt(2) Pt(1) C(1) 177.8(6) 1_555 1_555 1_555 yes P(1) Pt(1) P(4) 173.4(2) 1_555 1_555 1_555 yes P(1) Pt(1) C(1) 87.4(5) 1_555 1_555 1_555 yes P(4) Pt(1) C(1) 89.6(5) 1_555 1_555 1_555 yes Pt(1) Pt(2) P(2) 89.5(1) 1_555 1_555 1_555 yes Pt(1) Pt(2) P(5) 87.3(1) 1_555 1_555 1_555 yes Pt(1) Pt(2) N(11) 175.1(4) 1_555 1_555 1_555 yes P(2) Pt(2) P(5) 169.6(2) 1_555 1_555 1_555 yes P(2) Pt(2) N(11) 92.2(4) 1_555 1_555 1_555 yes P(5) Pt(2) N(11) 91.8(4) 1_555 1_555 1_555 yes P(3) Pt(3) P(6) 174.9(1) 1_555 1_555 1_555 yes P(3) Pt(3) N(11) 89.3(4) 1_555 1_555 1_555 yes P(3) Pt(3) C(2) 91.8(6) 1_555 1_555 1_555 yes P(6) Pt(3) N(11) 87.3(4) 1_555 1_555 1_555 yes P(6) Pt(3) C(2) 92.0(6) 1_555 1_555 1_555 yes N(11) Pt(3) C(2) 173.0(6) 1_555 1_555 1_555 yes Pt(1) P(1) C(3) 114.3(6) 1_555 1_555 1_555 yes Pt(1) P(1) C(111) 112.2(6) 1_555 1_555 1_555 yes Pt(1) P(1) C(121) 114.2(6) 1_555 1_555 1_555 yes C(3) P(1) C(111) 104.0(7) 1_555 1_555 1_555 yes C(3) P(1) C(121) 103.0(8) 1_555 1_555 1_555 yes C(111) P(1) C(121) 108.3(8) 1_555 1_555 1_555 yes Pt(2) P(2) C(3) 110.9(5) 1_555 1_555 1_555 yes Pt(2) P(2) C(4) 112.7(5) 1_555 1_555 1_555 yes Pt(2) P(2) C(211) 118.2(5) 1_555 1_555 1_555 yes C(3) P(2) C(4) 103.4(7) 1_555 1_555 1_555 yes C(3) P(2) C(211) 104.8(7) 1_555 1_555 1_555 yes C(4) P(2) C(211) 105.5(7) 1_555 1_555 1_555 yes Pt(3) P(3) C(4) 115.8(6) 1_555 1_555 1_555 yes Pt(3) P(3) C(311) 112.2(5) 1_555 1_555 1_555 yes Pt(3) P(3) C(321) 113.6(5) 1_555 1_555 1_555 yes C(4) P(3) C(311) 104.3(8) 1_555 1_555 1_555 yes C(4) P(3) C(321) 104.1(7) 1_555 1_555 1_555 yes C(311) P(3) C(321) 105.8(8) 1_555 1_555 1_555 yes Pt(1) P(4) C(5) 116.9(5) 1_555 1_555 1_555 yes Pt(1) P(4) C(411) 112.0(6) 1_555 1_555 1_555 yes Pt(1) P(4) C(421) 110.6(5) 1_555 1_555 1_555 yes C(5) P(4) C(411) 105.3(7) 1_555 1_555 1_555 yes C(5) P(4) C(421) 106.6(8) 1_555 1_555 1_555 yes C(411) P(4) C(421) 104.5(7) 1_555 1_555 1_555 yes Pt(2) P(5) C(5) 111.5(5) 1_555 1_555 1_555 yes Pt(2) P(5) C(6) 112.6(5) 1_555 1_555 1_555 yes Pt(2) P(5) C(511) 116.7(5) 1_555 1_555 1_555 yes C(5) P(5) C(6) 105.4(8) 1_555 1_555 1_555 yes C(5) P(5) C(511) 102.4(7) 1_555 1_555 1_555 yes C(6) P(5) C(511) 107.2(7) 1_555 1_555 1_555 yes Pt(3) P(6) C(6) 111.7(5) 1_555 1_555 1_555 yes Pt(3) P(6) C(611) 115.6(6) 1_555 1_555 1_555 yes Pt(3) P(6) C(621) 112.7(5) 1_555 1_555 1_555 yes C(6) P(6) C(611) 105.9(7) 1_555 1_555 1_555 yes C(6) P(6) C(621) 105.5(8) 1_555 1_555 1_555 yes C(611) P(6) C(621) 104.7(7) 1_555 1_555 1_555 yes F(11) P(11) F(12) 82(1) 1_555 1_555 1_555 yes F(11) P(11) F(13) 99(1) 1_555 1_555 1_555 yes F(11) P(11) F(14) 75(1) 1_555 1_555 1_555 yes F(11) P(11) F(15) 172(2) 1_555 1_555 1_555 yes F(11) P(11) F(16) 92(1) 1_555 1_555 1_555 yes F(12) P(11) F(13) 90(1) 1_555 1_555 1_555 yes F(12) P(11) F(14) 92(1) 1_555 1_555 1_555 yes F(12) P(11) F(15) 99(1) 1_555 1_555 1_555 yes F(12) P(11) F(16) 174(1) 1_555 1_555 1_555 yes F(13) P(11) F(14) 174(1) 1_555 1_555 1_555 yes F(13) P(11) F(15) 86(1) 1_555 1_555 1_555 yes F(13) P(11) F(16) 89(1) 1_555 1_555 1_555 yes F(14) P(11) F(15) 97(2) 1_555 1_555 1_555 yes F(14) P(11) F(16) 87(1) 1_555 1_555 1_555 yes F(15) P(11) F(16) 85(1) 1_555 1_555 1_555 yes F(21) P(12) F(22) 92.5(10) 1_555 1_555 1_555 yes F(21) P(12) F(23) 93(1) 1_555 1_555 1_555 yes F(21) P(12) F(24) 92(1) 1_555 1_555 1_555 yes F(21) P(12) F(25) 177(1) 1_555 1_555 1_555 yes F(21) P(12) F(26) 88(1) 1_555 1_555 1_555 yes F(22) P(12) F(23) 90(1) 1_555 1_555 1_555 yes F(22) P(12) F(24) 172(1) 1_555 1_555 1_555 yes F(22) P(12) F(25) 89(1) 1_555 1_555 1_555 yes F(22) P(12) F(26) 85.7(10) 1_555 1_555 1_555 yes F(23) P(12) F(24) 94(1) 1_555 1_555 1_555 yes F(23) P(12) F(25) 88(1) 1_555 1_555 1_555 yes F(23) P(12) F(26) 176(1) 1_555 1_555 1_555 yes F(24) P(12) F(25) 85(1) 1_555 1_555 1_555 yes F(24) P(12) F(26) 89(1) 1_555 1_555 1_555 yes F(25) P(12) F(26) 90(1) 1_555 1_555 1_555 yes C(1) N(1) C(31) 174(2) 1_555 1_555 1_555 yes C(2) N(2) C(41) 175(1) 1_555 1_555 1_555 yes Pt(2) N(11) Pt(3) 98.9(6) 1_555 1_555 1_555 yes Pt(2) N(11) C(11) 138(1) 1_555 1_555 1_555 yes Pt(3) N(11) C(11) 122(1) 1_555 1_555 1_555 yes Pt(1) C(1) N(1) 172(1) 1_555 1_555 1_555 yes Pt(3) C(2) N(2) 173(1) 1_555 1_555 1_555 yes P(1) C(3) P(2) 105.2(8) 1_555 1_555 1_555 yes P(1) C(3) H(1) 110(1) 1_555 1_555 1_555 no P(1) C(3) H(2) 108(1) 1_555 1_555 1_555 no P(2) C(3) H(1) 113(1) 1_555 1_555 1_555 no P(2) C(3) H(2) 110(1) 1_555 1_555 1_555 no H(1) C(3) H(2) 108(1) 1_555 1_555 1_555 no P(2) C(4) P(3) 115.6(9) 1_555 1_555 1_555 yes P(2) C(4) H(3) 105(1) 1_555 1_555 1_555 no P(2) C(4) H(4) 107(1) 1_555 1_555 1_555 no P(3) C(4) H(3) 109(1) 1_555 1_555 1_555 no P(3) C(4) H(4) 111(1) 1_555 1_555 1_555 no H(3) C(4) H(4) 106(1) 1_555 1_555 1_555 no P(4) C(5) P(5) 105.4(9) 1_555 1_555 1_555 yes P(4) C(5) H(5) 110(1) 1_555 1_555 1_555 no P(4) C(5) H(6) 111(1) 1_555 1_555 1_555 no P(5) C(5) H(5) 110(1) 1_555 1_555 1_555 no P(5) C(5) H(6) 111(1) 1_555 1_555 1_555 no H(5) C(5) H(6) 106(1) 1_555 1_555 1_555 no P(5) C(6) P(6) 113.4(9) 1_555 1_555 1_555 yes P(5) C(6) H(7) 108(1) 1_555 1_555 1_555 no P(5) C(6) H(8) 109(1) 1_555 1_555 1_555 no P(6) C(6) H(7) 108(1) 1_555 1_555 1_555 no P(6) C(6) H(8) 109(1) 1_555 1_555 1_555 no H(7) C(6) H(8) 106(1) 1_555 1_555 1_555 no N(11) C(11) C(12) 129(1) 1_555 1_555 1_555 yes N(11) C(11) C(15) 122(1) 1_555 1_555 1_555 yes C(12) C(11) C(15) 108(1) 1_555 1_555 1_555 yes C(11) C(12) C(13) 109(1) 1_555 1_555 1_555 yes C(11) C(12) C(21) 126(1) 1_555 1_555 1_555 yes C(13) C(12) C(21) 122(1) 1_555 1_555 1_555 yes C(12) C(13) C(14) 103(1) 1_555 1_555 1_555 yes C(12) C(13) C(22) 110(1) 1_555 1_555 1_555 yes C(12) C(13) C(23) 112(1) 1_555 1_555 1_555 yes C(14) C(13) C(22) 111(1) 1_555 1_555 1_555 yes C(14) C(13) C(23) 108(1) 1_555 1_555 1_555 yes C(22) C(13) C(23) 109(1) 1_555 1_555 1_555 yes C(13) C(14) C(15) 101(1) 1_555 1_555 1_555 yes C(13) C(14) C(24) 107(1) 1_555 1_555 1_555 yes C(13) C(14) C(25) 107(1) 1_555 1_555 1_555 yes C(15) C(14) C(24) 118(1) 1_555 1_555 1_555 yes C(15) C(14) C(25) 110(1) 1_555 1_555 1_555 yes C(24) C(14) C(25) 109(1) 1_555 1_555 1_555 yes C(11) C(15) C(14) 105(1) 1_555 1_555 1_555 yes C(11) C(15) C(26) 111(1) 1_555 1_555 1_555 yes C(11) C(15) C(27) 110(1) 1_555 1_555 1_555 yes C(14) C(15) C(26) 106(1) 1_555 1_555 1_555 yes C(14) C(15) C(27) 113(1) 1_555 1_555 1_555 yes C(26) C(15) C(27) 109(1) 1_555 1_555 1_555 yes N(21) C(21) C(12) 174(2) 1_555 1_555 1_555 yes N(22) C(22) C(13) 176(2) 1_555 1_555 1_555 yes N(23) C(23) C(13) 173(2) 1_555 1_555 1_555 yes N(24) C(24) C(14) 173(2) 1_555 1_555 1_555 yes N(25) C(25) C(14) 175(2) 1_555 1_555 1_555 yes N(26) C(26) C(15) 173(2) 1_555 1_555 1_555 yes N(27) C(27) C(15) 171(2) 1_555 1_555 1_555 yes N(1) C(31) C(32) 117(1) 1_555 1_555 1_555 yes N(1) C(31) C(36) 116(2) 1_555 1_555 1_555 yes C(32) C(31) C(36) 126(2) 1_555 1_555 1_555 yes C(31) C(32) C(33) 111(2) 1_555 1_555 1_555 yes C(31) C(32) C(37) 123(2) 1_555 1_555 1_555 yes C(33) C(32) C(37) 124(2) 1_555 1_555 1_555 yes C(32) C(33) C(34) 116(3) 1_555 1_555 1_555 yes C(32) C(33) H(9) 120(4) 1_555 1_555 1_555 no C(34) C(33) H(9) 122(4) 1_555 1_555 1_555 no C(33) C(34) C(35) 126(3) 1_555 1_555 1_555 yes C(33) C(34) H(10) 105(4) 1_555 1_555 1_555 no C(35) C(34) H(10) 127(4) 1_555 1_555 1_555 no C(34) C(35) C(36) 116(3) 1_555 1_555 1_555 yes C(34) C(35) H(11) 118(3) 1_555 1_555 1_555 no C(36) C(35) H(11) 123(3) 1_555 1_555 1_555 no C(31) C(36) C(35) 120(2) 1_555 1_555 1_555 yes C(31) C(36) C(38) 119(2) 1_555 1_555 1_555 yes C(35) C(36) C(38) 119(2) 1_555 1_555 1_555 yes C(32) C(37) H(15) 114(2) 1_555 1_555 1_555 no C(32) C(37) H(16) 113(2) 1_555 1_555 1_555 no C(32) C(37) H(17) 111(2) 1_555 1_555 1_555 no H(15) C(37) H(16) 109(2) 1_555 1_555 1_555 no H(15) C(37) H(17) 103(2) 1_555 1_555 1_555 no H(16) C(37) H(17) 103(2) 1_555 1_555 1_555 no C(36) C(38) H(18) 111(2) 1_555 1_555 1_555 no C(36) C(38) H(19) 116(2) 1_555 1_555 1_555 no C(36) C(38) H(20) 114(2) 1_555 1_555 1_555 no H(18) C(38) H(19) 105(2) 1_555 1_555 1_555 no H(18) C(38) H(20) 100(2) 1_555 1_555 1_555 no H(19) C(38) H(20) 106(3) 1_555 1_555 1_555 no N(2) C(41) C(42) 117(1) 1_555 1_555 1_555 yes N(2) C(41) C(46) 114(1) 1_555 1_555 1_555 yes C(42) C(41) C(46) 127(1) 1_555 1_555 1_555 yes C(41) C(42) C(43) 114(1) 1_555 1_555 1_555 yes C(41) C(42) C(47) 123(1) 1_555 1_555 1_555 yes C(43) C(42) C(47) 121(1) 1_555 1_555 1_555 yes C(42) C(43) C(44) 122(2) 1_555 1_555 1_555 yes C(42) C(43) H(12) 118(2) 1_555 1_555 1_555 no C(44) C(43) H(12) 118(2) 1_555 1_555 1_555 no C(43) C(44) C(45) 121(2) 1_555 1_555 1_555 yes C(43) C(44) H(13) 120(2) 1_555 1_555 1_555 no C(45) C(44) H(13) 118(1) 1_555 1_555 1_555 no C(44) C(45) C(46) 123(1) 1_555 1_555 1_555 yes C(44) C(45) H(14) 120(2) 1_555 1_555 1_555 no C(46) C(45) H(14) 116(2) 1_555 1_555 1_555 no C(41) C(46) C(45) 111(1) 1_555 1_555 1_555 yes C(41) C(46) C(48) 122(1) 1_555 1_555 1_555 yes C(45) C(46) C(48) 126(1) 1_555 1_555 1_555 yes C(42) C(47) H(21) 108(1) 1_555 1_555 1_555 no C(42) C(47) H(22) 111(1) 1_555 1_555 1_555 no C(42) C(47) H(23) 110(1) 1_555 1_555 1_555 no H(21) C(47) H(22) 108(2) 1_555 1_555 1_555 no H(21) C(47) H(23) 107(1) 1_555 1_555 1_555 no H(22) C(47) H(23) 108(2) 1_555 1_555 1_555 no C(46) C(48) H(24) 115(1) 1_555 1_555 1_555 no C(46) C(48) H(25) 109(1) 1_555 1_555 1_555 no C(46) C(48) H(26) 115(1) 1_555 1_555 1_555 no H(24) C(48) H(25) 103(1) 1_555 1_555 1_555 no H(24) C(48) H(26) 109(2) 1_555 1_555 1_555 no H(25) C(48) H(26) 102(1) 1_555 1_555 1_555 no P(1) C(111) C(112) 119(1) 1_555 1_555 1_555 yes P(1) C(111) C(116) 120(1) 1_555 1_555 1_555 yes C(112) C(111) C(116) 120(1) 1_555 1_555 1_555 yes C(111) C(112) C(113) 119(1) 1_555 1_555 1_555 yes C(111) C(112) H(27) 119(1) 1_555 1_555 1_555 no C(113) C(112) H(27) 120(1) 1_555 1_555 1_555 no C(112) C(113) C(114) 120(2) 1_555 1_555 1_555 yes C(112) C(113) H(28) 115(2) 1_555 1_555 1_555 no C(114) C(113) H(28) 123(2) 1_555 1_555 1_555 no C(113) C(114) C(115) 118(1) 1_555 1_555 1_555 yes C(113) C(114) H(29) 117(2) 1_555 1_555 1_555 no C(115) C(114) H(29) 123(2) 1_555 1_555 1_555 no C(114) C(115) C(116) 121(1) 1_555 1_555 1_555 yes C(114) C(115) H(30) 117(1) 1_555 1_555 1_555 no C(116) C(115) H(30) 121(1) 1_555 1_555 1_555 no C(111) C(116) C(115) 119(1) 1_555 1_555 1_555 yes C(111) C(116) H(31) 119(1) 1_555 1_555 1_555 no C(115) C(116) H(31) 120(1) 1_555 1_555 1_555 no P(1) C(121) C(122) 119(1) 1_555 1_555 1_555 yes P(1) C(121) C(126) 121(1) 1_555 1_555 1_555 yes C(122) C(121) C(126) 118(1) 1_555 1_555 1_555 yes C(121) C(122) C(123) 116(2) 1_555 1_555 1_555 yes C(121) C(122) H(32) 123(2) 1_555 1_555 1_555 no C(123) C(122) H(32) 120(2) 1_555 1_555 1_555 no C(122) C(123) C(124) 122(2) 1_555 1_555 1_555 yes C(122) C(123) H(33) 116(2) 1_555 1_555 1_555 no C(124) C(123) H(33) 120(2) 1_555 1_555 1_555 no C(123) C(124) C(125) 121(2) 1_555 1_555 1_555 yes C(123) C(124) H(34) 118(2) 1_555 1_555 1_555 no C(125) C(124) H(34) 119(2) 1_555 1_555 1_555 no C(124) C(125) C(126) 114(1) 1_555 1_555 1_555 yes C(124) C(125) H(35) 123(2) 1_555 1_555 1_555 no C(126) C(125) H(35) 121(2) 1_555 1_555 1_555 no C(121) C(126) C(125) 125(1) 1_555 1_555 1_555 yes C(121) C(126) H(36) 116(1) 1_555 1_555 1_555 no C(125) C(126) H(36) 118(1) 1_555 1_555 1_555 no P(2) C(211) C(212) 120(1) 1_555 1_555 1_555 yes P(2) C(211) C(216) 118(1) 1_555 1_555 1_555 yes C(212) C(211) C(216) 121(1) 1_555 1_555 1_555 yes C(211) C(212) C(213) 118(1) 1_555 1_555 1_555 yes C(211) C(212) H(37) 118(1) 1_555 1_555 1_555 no C(213) C(212) H(37) 123(1) 1_555 1_555 1_555 no C(212) C(213) C(214) 122(1) 1_555 1_555 1_555 yes C(212) C(213) H(38) 116(2) 1_555 1_555 1_555 no C(214) C(213) H(38) 120(2) 1_555 1_555 1_555 no C(213) C(214) C(215) 119(1) 1_555 1_555 1_555 yes C(213) C(214) H(39) 122(2) 1_555 1_555 1_555 no C(215) C(214) H(39) 117(2) 1_555 1_555 1_555 no C(214) C(215) C(216) 118(1) 1_555 1_555 1_555 yes C(214) C(215) H(40) 125(2) 1_555 1_555 1_555 no C(216) C(215) H(40) 115(1) 1_555 1_555 1_555 no C(211) C(216) C(215) 119(1) 1_555 1_555 1_555 yes C(211) C(216) H(41) 116(1) 1_555 1_555 1_555 no C(215) C(216) H(41) 123(1) 1_555 1_555 1_555 no P(3) C(311) C(312) 119(1) 1_555 1_555 1_555 yes P(3) C(311) C(316) 120(1) 1_555 1_555 1_555 yes C(312) C(311) C(316) 119(1) 1_555 1_555 1_555 yes C(311) C(312) C(313) 120(1) 1_555 1_555 1_555 yes C(311) C(312) H(42) 119(1) 1_555 1_555 1_555 no C(313) C(312) H(42) 119(1) 1_555 1_555 1_555 no C(312) C(313) C(314) 121(1) 1_555 1_555 1_555 yes C(312) C(313) H(43) 121(1) 1_555 1_555 1_555 no C(314) C(313) H(43) 117(2) 1_555 1_555 1_555 no C(313) C(314) C(315) 121(2) 1_555 1_555 1_555 yes C(313) C(314) H(44) 119(2) 1_555 1_555 1_555 no C(315) C(314) H(44) 119(2) 1_555 1_555 1_555 no C(314) C(315) C(316) 118(1) 1_555 1_555 1_555 yes C(314) C(315) H(45) 119(2) 1_555 1_555 1_555 no C(316) C(315) H(45) 121(1) 1_555 1_555 1_555 no C(311) C(316) C(315) 118(1) 1_555 1_555 1_555 yes C(311) C(316) H(46) 120(1) 1_555 1_555 1_555 no C(315) C(316) H(46) 121(1) 1_555 1_555 1_555 no P(3) C(321) C(322) 117(1) 1_555 1_555 1_555 yes P(3) C(321) C(326) 120(1) 1_555 1_555 1_555 yes C(322) C(321) C(326) 121(1) 1_555 1_555 1_555 yes C(321) C(322) C(323) 118(1) 1_555 1_555 1_555 yes C(321) C(322) H(47) 120(1) 1_555 1_555 1_555 no C(323) C(322) H(47) 121(1) 1_555 1_555 1_555 no C(322) C(323) C(324) 118(1) 1_555 1_555 1_555 yes C(322) C(323) H(48) 119(1) 1_555 1_555 1_555 no C(324) C(323) H(48) 122(2) 1_555 1_555 1_555 no C(323) C(324) C(325) 126(2) 1_555 1_555 1_555 yes C(323) C(324) H(49) 116(2) 1_555 1_555 1_555 no C(325) C(324) H(49) 117(2) 1_555 1_555 1_555 no C(324) C(325) C(326) 115(1) 1_555 1_555 1_555 yes C(324) C(325) H(50) 123(2) 1_555 1_555 1_555 no C(326) C(325) H(50) 121(2) 1_555 1_555 1_555 no C(321) C(326) C(325) 120(1) 1_555 1_555 1_555 yes C(321) C(326) H(51) 120(1) 1_555 1_555 1_555 no C(325) C(326) H(51) 119(1) 1_555 1_555 1_555 no P(4) C(411) C(412) 119(1) 1_555 1_555 1_555 yes P(4) C(411) C(416) 119(1) 1_555 1_555 1_555 yes C(412) C(411) C(416) 120(1) 1_555 1_555 1_555 yes C(411) C(412) C(413) 117(1) 1_555 1_555 1_555 yes C(411) C(412) H(52) 121(1) 1_555 1_555 1_555 no C(413) C(412) H(52) 120(1) 1_555 1_555 1_555 no C(412) C(413) C(414) 120(1) 1_555 1_555 1_555 yes C(412) C(413) H(53) 120(1) 1_555 1_555 1_555 no C(414) C(413) H(53) 118(1) 1_555 1_555 1_555 no C(413) C(414) C(415) 120(1) 1_555 1_555 1_555 yes C(413) C(414) H(54) 120(1) 1_555 1_555 1_555 no C(415) C(414) H(54) 119(1) 1_555 1_555 1_555 no C(414) C(415) C(416) 120(1) 1_555 1_555 1_555 yes C(414) C(415) H(55) 117(1) 1_555 1_555 1_555 no C(416) C(415) H(55) 122(1) 1_555 1_555 1_555 no C(411) C(416) C(415) 119(1) 1_555 1_555 1_555 yes C(411) C(416) H(56) 118(1) 1_555 1_555 1_555 no C(415) C(416) H(56) 121(1) 1_555 1_555 1_555 no P(4) C(421) C(422) 119(1) 1_555 1_555 1_555 yes P(4) C(421) C(426) 121(1) 1_555 1_555 1_555 yes C(422) C(421) C(426) 119(1) 1_555 1_555 1_555 yes C(421) C(422) C(423) 121(1) 1_555 1_555 1_555 yes C(421) C(422) H(57) 120(1) 1_555 1_555 1_555 no C(423) C(422) H(57) 117(1) 1_555 1_555 1_555 no C(422) C(423) C(424) 115(1) 1_555 1_555 1_555 yes C(422) C(423) H(58) 122(1) 1_555 1_555 1_555 no C(424) C(423) H(58) 121(2) 1_555 1_555 1_555 no C(423) C(424) C(425) 124(2) 1_555 1_555 1_555 yes C(423) C(424) H(59) 117(2) 1_555 1_555 1_555 no C(425) C(424) H(59) 117(2) 1_555 1_555 1_555 no C(424) C(425) C(426) 120(1) 1_555 1_555 1_555 yes C(424) C(425) H(60) 121(2) 1_555 1_555 1_555 no C(426) C(425) H(60) 118(2) 1_555 1_555 1_555 no C(421) C(426) C(425) 119(1) 1_555 1_555 1_555 yes C(421) C(426) H(61) 120(1) 1_555 1_555 1_555 no C(425) C(426) H(61) 120(1) 1_555 1_555 1_555 no P(5) C(511) C(512) 121(1) 1_555 1_555 1_555 yes P(5) C(511) C(516) 118(1) 1_555 1_555 1_555 yes C(512) C(511) C(516) 119(1) 1_555 1_555 1_555 yes C(511) C(512) C(513) 121(1) 1_555 1_555 1_555 yes C(511) C(512) H(62) 119(1) 1_555 1_555 1_555 no C(513) C(512) H(62) 118(1) 1_555 1_555 1_555 no C(512) C(513) C(514) 118(2) 1_555 1_555 1_555 yes C(512) C(513) H(63) 120(1) 1_555 1_555 1_555 no C(514) C(513) H(63) 120(2) 1_555 1_555 1_555 no C(513) C(514) C(515) 122(1) 1_555 1_555 1_555 yes C(513) C(514) H(64) 118(2) 1_555 1_555 1_555 no C(515) C(514) H(64) 118(1) 1_555 1_555 1_555 no C(514) C(515) C(516) 117(1) 1_555 1_555 1_555 yes C(514) C(515) H(65) 121(1) 1_555 1_555 1_555 no C(516) C(515) H(65) 121(2) 1_555 1_555 1_555 no C(511) C(516) C(515) 120(1) 1_555 1_555 1_555 yes C(511) C(516) H(66) 119(1) 1_555 1_555 1_555 no C(515) C(516) H(66) 120(1) 1_555 1_555 1_555 no P(6) C(611) C(612) 121(1) 1_555 1_555 1_555 yes P(6) C(611) C(616) 119(1) 1_555 1_555 1_555 yes C(612) C(611) C(616) 119(1) 1_555 1_555 1_555 yes C(611) C(612) C(613) 120(1) 1_555 1_555 1_555 yes C(611) C(612) H(67) 118(1) 1_555 1_555 1_555 no C(613) C(612) H(67) 120(1) 1_555 1_555 1_555 no C(612) C(613) C(614) 119(2) 1_555 1_555 1_555 yes C(612) C(613) H(68) 117(1) 1_555 1_555 1_555 no C(614) C(613) H(68) 123(2) 1_555 1_555 1_555 no C(613) C(614) C(615) 122(2) 1_555 1_555 1_555 yes C(613) C(614) H(69) 115(2) 1_555 1_555 1_555 no C(615) C(614) H(69) 121(2) 1_555 1_555 1_555 no C(614) C(615) C(616) 117(1) 1_555 1_555 1_555 yes C(614) C(615) H(70) 121(2) 1_555 1_555 1_555 no C(616) C(615) H(70) 120(2) 1_555 1_555 1_555 no C(611) C(616) C(615) 121(1) 1_555 1_555 1_555 yes C(611) C(616) H(71) 117(1) 1_555 1_555 1_555 no C(615) C(616) H(71) 121(1) 1_555 1_555 1_555 no P(6) C(621) C(622) 115(1) 1_555 1_555 1_555 yes P(6) C(621) C(626) 123(1) 1_555 1_555 1_555 yes C(622) C(621) C(626) 120(1) 1_555 1_555 1_555 yes C(621) C(622) C(623) 116(1) 1_555 1_555 1_555 yes C(621) C(622) H(72) 122(1) 1_555 1_555 1_555 no C(623) C(622) H(72) 120(1) 1_555 1_555 1_555 no C(622) C(623) C(624) 124(2) 1_555 1_555 1_555 yes C(622) C(623) H(73) 116(2) 1_555 1_555 1_555 no C(624) C(623) H(73) 119(2) 1_555 1_555 1_555 no C(623) C(624) C(625) 117(2) 1_555 1_555 1_555 yes C(623) C(624) H(74) 122(2) 1_555 1_555 1_555 no C(625) C(624) H(74) 119(2) 1_555 1_555 1_555 no C(624) C(625) C(626) 120(1) 1_555 1_555 1_555 yes C(624) C(625) H(75) 116(2) 1_555 1_555 1_555 no C(626) C(625) H(75) 123(2) 1_555 1_555 1_555 no C(621) C(626) C(625) 120(1) 1_555 1_555 1_555 yes C(621) C(626) H(76) 119(1) 1_555 1_555 1_555 no C(625) C(626) H(76) 120(1) 1_555 1_555 1_555 no O(701) C(711) C(712) 115(3) 1_555 1_555 1_555 yes O(701) C(711) C(713) 124(4) 1_555 1_555 1_555 yes C(712) C(711) C(713) 119(3) 1_555 1_555 1_555 yes O(702) C(721) C(722) 114(6) 1_555 1_555 1_555 yes O(702) C(721) C(723) 99(5) 1_555 1_555 1_555 yes C(722) C(721) C(723) 135(7) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------