#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012505.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012505 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m111 _journal_page_last m115 _publ_section_title ; Platinum complexes of oxopurines: cis-bis(theophyllinato-N^7^)bis(triphenylphosphine)platinum(II) and cis-chloro(theobrominato-N^1^)bis(triphenylphosphine)platinum(II) ethanol hemisolvate ; loop_ _publ_author_name 'Dubler, Erich' 'Schmalle, Helmut W.' "Arod, Fr\`ed\`eric" 'Schneider, Alain' _chemical_formula_moiety 'C43 H37 Cl N4 O2 P2 Pt , 0.5C2 H6 O' _chemical_formula_sum 'C44 H40 Cl N4 O2.5 P2 Pt' _chemical_formula_iupac '[Pt Cl (C7 H7 N4 O2) (C18 H15P)2] , 0.5C2 H6 O' _chemical_formula_weight 957.28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4777(9) _cell_length_b 19.3276(13) _cell_length_c 20.5946(17) _cell_angle_alpha 62.565(8) _cell_angle_beta 81.354(10) _cell_angle_gamma 89.019(9) _cell_volume 4001.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.589 _diffrn_ambient_temperature 183(2) loop_ _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 _atom_site_type_symbol Pt1 .43721(2) .095320(18) .720400(15) .02690(8) Uani d . 1 . . Pt Cl1 .44451(18) .14168(12) .80662(10) .0444(5) Uani d . 1 . . Cl P1 .44137(14) .05944(11) .63108(10) .0262(4) Uani d . 1 . . P C1A .4627(4) .1412(2) .53581(19) .0288(16) Uani d G 1 . . C C2A .5698(3) .1580(3) .4884(2) .0331(18) Uani d G 1 . . C H2A .6336 .1254 .5037 .040 Uiso calc R 1 . . H C3A .5836(3) .2224(3) .4185(2) .042(2) Uani d G 1 . . C H3A .6568 .2338 .3861 .051 Uiso calc R 1 . . H C4A .4902(4) .2700(3) .3961(2) .041(2) Uani d G 1 . . C H4A .4997 .3140 .3483 .049 Uiso calc R 1 . . H C5A .3831(3) .2533(3) .4435(2) .040(2) Uani d G 1 . . C H5A .3193 .2858 .4282 .048 Uiso calc R 1 . . H C6A .3693(3) .1889(3) .5134(2) .0346(18) Uani d G 1 . . C H6A .2961 .1774 .5458 .041 Uiso calc R 1 . . H C1B .5672(3) .0002(3) .6315(3) .0260(16) Uani d G 1 . . C C2B .6742(4) .0304(2) .6344(3) .0317(17) Uani d G 1 . . C H2B .6771 .0770 .6390 .038 Uiso calc R 1 . . H C3B .7769(3) -.0077(3) .6307(3) .038(2) Uani d G 1 . . C H3B .8500 .0130 .6327 .046 Uiso calc R 1 . . H C4B .7727(3) -.0759(3) .6241(3) .044(2) Uani d G 1 . . C H4B .8429 -.1019 .6215 .053 Uiso calc R 1 . . H C5B .6657(4) -.1061(2) .6211(3) .042(2) Uani d G 1 . . C H5B .6628 -.1528 .6166 .050 Uiso calc R 1 . . H C6B .5629(3) -.0681(3) .6249(3) .0310(18) Uani d G 1 . . C H6B .4898 -.0888 .6228 .037 Uiso calc R 1 . . H C1C .3059(3) .0116(3) .6315(3) .0324(18) Uani d G 1 . . C C2C .3011(3) -.0197(3) .5832(2) .039(2) Uani d G 1 . . C H2C .3691 -.0159 .5489 .047 Uiso calc R 1 . . H C3C .1967(5) -.0564(4) .5849(3) .060(3) Uani d G 1 . . C H3C .1934 -.0777 .5519 .072 Uiso calc R 1 . . H C4C .0971(4) -.0618(4) .6351(4) .079(4) Uani d G 1 . . C H4C .0258 -.0869 .6363 .095 Uiso calc R 1 . . H C5C .1019(3) -.0305(4) .6834(3) .062(3) Uani d G 1 . . C H5C .0339 -.0342 .7177 .075 Uiso calc R 1 . . H C6C .2063(4) .0062(3) .6816(3) .043(2) Uani d G 1 . . C H6C .2096 .0276 .7147 .052 Uiso calc R 1 . . H P2 .43415(15) -.02514(11) .81853(10) .0287(4) Uani d . 1 . . P C1D .5521(3) -.0300(3) .8711(2) .0313(18) Uani d G 1 . . C C2D .6652(4) -.0037(4) .8316(2) .054(3) Uani d G 1 . . C H2D .6790 .0158 .7793 .064 Uiso calc R 1 . . H C3D .7582(3) -.0059(4) .8685(3) .073(4) Uani d G 1 . . C H3D .8356 .0121 .8415 .088 Uiso calc R 1 . . H C4D .7380(4) -.0343(4) .9450(3) .067(3) Uani d G 1 . . C H4D .8016 -.0358 .9702 .081 Uiso calc R 1 . . H C5D .6249(5) -.0606(4) .9845(2) .066(3) Uani d G 1 . . C H5D .6111 -.0801 1.0368 .080 Uiso calc R 1 . . H C6D .5319(4) -.0585(4) .9476(2) .051(2) Uani d G 1 . . C H6D .4545 -.0765 .9746 .061 Uiso calc R 1 . . H C1E .4473(4) -.1147(2) .8083(3) .0307(18) Uani d G 1 . . C C2E .5514(3) -.1534(3) .8139(3) .0368(19) Uani d G 1 . . C H2E .6184 -.1341 .8240 .044 Uiso calc R 1 . . H C3E .5576(4) -.2203(3) .8047(3) .049(2) Uani d G 1 . . C H3E .6288 -.2467 .8085 .059 Uiso calc R 1 . . H C4E .4596(5) -.2486(3) .7900(3) .047(2) Uani d G 1 . . C H4E .4638 -.2943 .7837 .056 Uiso calc R 1 . . H C5E .3555(4) -.2099(3) .7844(3) .043(2) Uani d G 1 . . C H5E .2885 -.2292 .7743 .052 Uiso calc R 1 . . H C6E .3493(3) -.1430(3) .7936(3) .0349(18) Uani d G 1 . . C H6E .2781 -.1166 .7898 .042 Uiso calc R 1 . . H C1F .2915(3) -.0454(3) .8801(2) .0351(18) Uani d G 1 . . C C2F .2644(4) -.1186(3) .9409(3) .051(2) Uani d G 1 . . C H2F .3202 -.1577 .9513 .061 Uiso calc R 1 . . H C3F .1555(5) -.1346(3) .9866(3) .067(3) Uani d G 1 . . C H3F .1370 -.1846 1.0282 .080 Uiso calc R 1 . . H C4F .0739(4) -.0774(4) .9714(3) .059(3) Uani d G 1 . . C H4F -.0005 -.0883 1.0026 .070 Uiso calc R 1 . . H C5F .1010(4) -.0042(3) .9105(3) .051(2) Uani d G 1 . . C H5F .0452 .0348 .9001 .062 Uiso calc R 1 . . H C6F .2098(4) .0118(2) .8649(3) .040(2) Uani d G 1 . . C H6F .2284 .0618 .8233 .048 Uiso calc R 1 . . H N11 .4249(4) .2108(3) .6430(3) .0350(16) Uani d D 1 . . N C21 .3085(6) .2345(4) .6392(4) .038(2) Uani d D 1 . . C O21 .2238(4) .1882(3) .6784(3) .0536(18) Uani d D 1 . . O N31 .2939(5) .3108(4) .5869(4) .055(2) Uani d D 1 . . N C31 .1709(8) .3384(6) .5774(6) .098(4) Uani d D 1 . . C H31A .1722 .3949 .5605 .147 Uiso calc R 1 . . H H31B .1179 .3115 .6249 .147 Uiso calc R 1 . . H H31C .1428 .3269 .5406 .147 Uiso calc R 1 . . H C41 .3884(6) .3558(4) .5408(4) .054(3) Uani d D 1 . . C C51 .5050(6) .3340(4) .5460(4) .040(2) Uani d D 1 . . C C61 .5244(6) .2558(4) .5994(4) .0343(18) Uani d D 1 . . C O61 .6241(4) .2290(3) .6060(3) .0428(14) Uani d D 1 . . O N71 .5734(6) .3937(4) .4901(4) .065(2) Uani d D 1 . . N C71 .6995(8) .3986(7) .4715(6) .090(4) Uani d D 1 . . C H71A .7338 .3677 .5164 .135 Uiso calc R 1 . . H H71B .7291 .4533 .4493 .135 Uiso calc R 1 . . H H71C .7218 .3783 .4359 .135 Uiso calc R 1 . . H C81 .4969(9) .4510(5) .4546(6) .105(5) Uani d D 1 . . C H81 .5231 .5000 .4133 .126 Uiso calc R 1 . . H N91 .3817(8) .4300(4) .4847(5) .079(3) Uani d D 1 . . N Pt2 .89161(2) .459200(18) .216950(17) .03039(9) Uani d . 1 . . Pt Cl2 .74624(15) .36053(12) .24694(12) .0433(5) Uani d . 1 . . Cl P3 1.01274(15) .56318(11) .18796(11) .0305(4) Uani d . 1 . . P C1G .9399(4) .6561(2) .1577(2) .0282(16) Uani d G 1 . . C C2G .8974(5) .6822(3) .2090(2) .043(2) Uani d G 1 . . C H2G .9118 .6543 .2586 .051 Uiso calc R 1 . . H C3G .8339(5) .7490(3) .1876(3) .053(2) Uani d G 1 . . C H3G .8049 .7668 .2227 .063 Uiso calc R 1 . . H C4G .8129(4) .7897(2) .1150(3) .045(2) Uani d G 1 . . C H4G .7695 .8354 .1004 .054 Uiso calc R 1 . . H C5G .8554(4) .7637(3) .0637(2) .043(2) Uani d G 1 . . C H5G .8410 .7915 .0141 .051 Uiso calc R 1 . . H C6G .9189(4) .6969(3) .0851(2) .0360(19) Uani d G 1 . . C H6G .9479 .6791 .0501 .043 Uiso calc R 1 . . H C1H 1.0669(5) .5524(4) .2710(3) .043(2) Uani d G 1 . . C C2H 1.1650(6) .5928(5) .2701(3) .117(6) Uani d G 1 . . C H2H 1.2117 .6279 .2245 .140 Uiso calc R 1 . . H C3H 1.1945(7) .5814(6) .3376(5) .177(10) Uani d G 1 . . C H3H 1.2609 .6103 .3372 .212 Uiso calc R 1 . . H C4H 1.1326(8) .5312(6) .4023(4) .122(6) Uani d G 1 . . C H4H 1.1572 .5228 .4473 .146 Uiso calc R 1 . . H C5H 1.0352(7) .4926(5) .4040(3) .088(4) Uani d G 1 . . C H5H .9890 .4582 .4500 .106 Uiso calc R 1 . . H C6H 1.0023(5) .5030(4) .3377(3) .054(3) Uani d G 1 . . C H6H .9336 .4753 .3391 .065 Uiso calc R 1 . . H C1I 1.1296(4) .5849(3) .1096(2) .0332(19) Uani d G 1 . . C C2I 1.2259(5) .6371(4) .0900(3) .073(3) Uani d G 1 . . C H2I 1.2359 .6616 .1198 .088 Uiso calc R 1 . . H C3I 1.3076(4) .6535(4) .0269(4) .080(4) Uani d G 1 . . C H3I 1.3734 .6892 .0136 .095 Uiso calc R 1 . . H C4I 1.2929(5) .6177(4) -.0166(3) .069(3) Uani d G 1 . . C H4I 1.3487 .6289 -.0597 .083 Uiso calc R 1 . . H C5I 1.1966(5) .5655(4) .0029(3) .055(3) Uani d G 1 . . C H5I 1.1865 .5410 -.0268 .066 Uiso calc R 1 . . H C6I 1.1149(4) .5491(3) .0660(3) .042(2) Uani d G 1 . . C H6I 1.0491 .5135 .0794 .051 Uiso calc R 1 . . H P4 1.02964(15) .36739(11) .25129(10) .0310(5) Uani d . 1 . . P C1K 1.1883(3) .3990(3) .2335(3) .0362(19) Uani d G 1 . . C C2K 1.2585(4) .4085(3) .1684(3) .043(2) Uani d G 1 . . C H2K 1.2257 .3977 .1341 .051 Uiso calc R 1 . . H C3K 1.3767(4) .4338(3) .1536(3) .057(3) Uani d G 1 . . C H3K 1.4247 .4403 .1091 .068 Uiso calc R 1 . . H C4K 1.4246(3) .4495(3) .2038(4) .065(3) Uani d G 1 . . C H4K 1.5054 .4668 .1936 .078 Uiso calc R 1 . . H C5K 1.3544(4) .4400(3) .2688(3) .061(3) Uani d G 1 . . C H5K 1.3871 .4508 .3032 .073 Uiso calc R 1 . . H C6K 1.2362(4) .4148(3) .2837(2) .047(2) Uani d G 1 . . C H6K 1.1882 .4083 .3282 .056 Uiso calc R 1 . . H C1L 1.0048(4) .2987(3) .35143(19) .0297(17) Uani d G 1 . . C C2L 1.0918(3) .2493(3) .3838(2) .038(2) Uani d G 1 . . C H2L 1.1656 .2517 .3546 .046 Uiso calc R 1 . . H C3L 1.0709(4) .1964(3) .4588(2) .047(2) Uani d G 1 . . C H3L 1.1304 .1627 .4809 .056 Uiso calc R 1 . . H C4L .9630(4) .1929(3) .50151(19) .052(2) Uani d G 1 . . C H4L .9487 .1567 .5528 .062 Uiso calc R 1 . . H C5L .8760(4) .2422(3) .4692(2) .050(2) Uani d G 1 . . C H5L .8023 .2398 .4984 .060 Uiso calc R 1 . . H C6L .8969(3) .2951(3) .3941(2) .040(2) Uani d G 1 . . C H6L .8375 .3288 .3721 .048 Uiso calc R 1 . . H C1M 1.0313(4) .3070(3) .2035(2) .0320(18) Uani d G 1 . . C C2M 1.0978(4) .2415(3) .2253(2) .043(2) Uani d G 1 . . C H2M 1.1431 .2289 .2639 .052 Uiso calc R 1 . . H C3M 1.0979(5) .1944(3) .1907(3) .051(2) Uani d G 1 . . C H3M 1.1434 .1497 .2057 .061 Uiso calc R 1 . . H C4M 1.0316(5) .2129(3) .1343(3) .052(2) Uani d G 1 . . C H4M 1.0317 .1807 .1107 .063 Uiso calc R 1 . . H C5M .9651(4) .2784(3) .1125(3) .054(3) Uani d G 1 . . C H5M .9198 .2910 .0739 .064 Uiso calc R 1 . . H C6M .9650(4) .3254(3) .1471(3) .039(2) Uani d G 1 . . C H6M .9196 .3702 .1322 .047 Uiso calc R 1 . . H N12 .7550(5) .5351(3) .1839(3) .0402(17) Uani d D 1 . . N C22 .7491(7) .5652(5) .1083(4) .049(2) Uani d D 1 . . C O22 .8141(5) .5471(4) .0672(3) .0575(18) Uani d D 1 . . O N32 .6630(6) .6189(5) .0795(4) .073(3) Uani d D 1 . . N C32 .6569(9) .6588(8) -.0032(6) .126(6) Uani d D 1 . . C H32A .6134 .6241 -.0151 .189 Uiso calc R 1 . . H H32B .7371 .6707 -.0314 .189 Uiso calc R 1 . . H H32C .6164 .7074 -.0162 .189 Uiso calc R 1 . . H C42 .6012(7) .6435(5) .1242(5) .067(3) Uani d D 1 . . C C52 .6068(6) .6133(5) .1996(5) .056(3) Uani d D 1 . . C C62 .6914(6) .5559(4) .2330(4) .041(2) Uani d D 1 . . C O62 .7085(5) .5269(4) .2983(3) .0555(17) Uani d D 1 . . O N72 .5364(7) .6570(5) .2221(5) .082(3) Uani d D 1 . . N C72 .5270(10) .6501(7) .2942(5) .085(4) Uani d D 1 . . C H72A .4638 .6109 .3274 .128 Uiso calc R 1 . . H H72B .5088 .7006 .2925 .128 Uiso calc R 1 . . H H72C .6019 .6341 .3127 .128 Uiso calc R 1 . . H C82 .4884(9) .7080(6) .1599(6) .083(4) Uani d D 1 . . C H82 .4323 .7440 .1619 .099 Uiso calc R 1 . . H N92 .5251(7) .7037(5) .0977(5) .076(3) Uani d D 1 . . N C45 .834(4) .198(3) .783(2) .153(10) Uiso d PD .406(10) A 1 C H45A .7982 .2245 .8105 .229 Uiso calc PR .406(10) A 1 H H45B .9081 .2263 .7517 .229 Uiso calc PR .406(10) A 1 H H45C .8504 .1445 .8172 .229 Uiso calc PR .406(10) A 1 H C43 .750(3) .195(4) .734(3) .207(14) Uiso d PD .406(10) A 1 C H43A .6787 .1619 .7653 .248 Uiso calc PR .406(10) A 1 H H43B .7259 .2481 .7035 .248 Uiso calc PR .406(10) A 1 H O5 .804(2) .1634(17) .6846(14) .120(5) Uiso d PD .406(10) A 1 O H5 .777(19) .165(18) .634(12) .179 Uiso d PD .406(10) A 1 H C49 -.186(2) .2073(19) .6937(18) .153(10) Uiso d PD .594(10) A 2 C H49A -.1681 .2570 .6484 .229 Uiso calc PR .594(10) A 2 H H49B -.2322 .2163 .7329 .229 Uiso calc PR .594(10) A 2 H H49C -.2314 .1715 .6840 .229 Uiso calc PR .594(10) A 2 H C47 -.072(3) .1717(19) .718(2) .207(14) Uiso d PD .594(10) A 2 C H47A -.0109 .2151 .6978 .248 Uiso calc PR .594(10) A 2 H H47B -.0833 .1498 .7728 .248 Uiso calc PR .594(10) A 2 H O6 -.0238(13) .1127(10) .7008(9) .120(5) Uiso d PD .594(10) A 2 O H6 .068(2) .101(8) .683(12) .179 Uiso d PD .594(10) A 2 H 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 Pt1 .02653(16) .0303(2) .02201(16) .00796(13) -.00739(12) -.00972(14) Cl1 .0603(12) .0396(12) .0343(11) .0090(9) -.0128(9) -.0167(9) P1 .0204(8) .0336(11) .0228(9) .0054(7) -.0063(7) -.0107(8) C1A .025(3) .036(4) .023(4) .000(3) -.007(3) -.011(3) C2A .026(3) .036(4) .027(4) .004(3) -.006(3) -.005(3) C3A .036(4) .045(5) .039(5) .000(4) -.001(3) -.014(4) C4A .046(5) .040(5) .027(4) .002(4) -.013(3) -.005(4) C5A .037(4) .047(5) .029(4) .010(4) -.013(3) -.010(4) C6A .027(4) .046(5) .026(4) .004(3) -.007(3) -.012(3) C1B .022(3) .032(4) .022(3) .002(3) .001(3) -.012(3) C2B .029(4) .029(4) .043(4) .008(3) -.013(3) -.020(4) C3B .020(3) .043(5) .046(5) .005(3) -.013(3) -.014(4) C4B .030(4) .040(5) .056(5) .016(3) -.012(4) -.017(4) C5B .035(4) .038(5) .052(5) .006(3) -.004(4) -.021(4) C6B .027(4) .035(5) .032(4) .007(3) -.011(3) -.014(3) C1C .026(4) .040(5) .028(4) .006(3) -.009(3) -.012(4) C2C .028(4) .053(6) .036(4) .001(3) -.014(3) -.018(4) C3C .037(5) .085(8) .073(7) .002(5) -.026(5) -.044(6) C4C .019(4) .120(10) .089(8) -.014(5) -.012(5) -.039(8) C5C .024(4) .092(8) .059(6) .000(4) .000(4) -.027(6) C6C .024(4) .053(6) .038(5) -.001(3) -.003(3) -.010(4) P2 .0261(9) .0329(11) .0230(9) .0036(8) -.0059(7) -.0089(8) C1D .036(4) .026(4) .026(4) .006(3) -.012(3) -.005(3) C2D .039(5) .067(7) .043(5) -.012(4) -.021(4) -.011(5) C3D .052(6) .069(7) .064(7) -.018(5) -.038(5) .009(5) C4D .066(6) .064(7) .062(6) .008(5) -.045(5) -.010(5) C5D .063(6) .102(9) .031(5) .026(6) -.023(4) -.024(5) C6D .049(5) .076(7) .024(4) .015(4) -.011(4) -.019(4) C1E .023(3) .037(5) .024(4) .001(3) .000(3) -.009(3) C2E .032(4) .042(5) .040(4) .011(3) -.010(3) -.020(4) C3E .044(5) .045(6) .055(6) .006(4) -.001(4) -.023(5) C4E .049(5) .050(6) .039(5) .010(4) -.003(4) -.019(4) C5E .042(4) .046(5) .039(5) -.005(4) -.008(4) -.016(4) C6E .033(4) .034(5) .038(4) .002(3) -.008(3) -.016(4) C1F .028(4) .042(5) .029(4) -.002(3) .002(3) -.013(4) C2F .046(5) .048(6) .038(5) -.001(4) .012(4) -.010(4) C3F .058(6) .066(7) .044(5) -.011(5) .017(4) -.007(5) C4F .038(5) .080(8) .067(7) -.014(5) .019(4) -.050(6) C5F .033(4) .061(6) .057(6) .002(4) .006(4) -.028(5) C6F .029(4) .054(6) .037(5) .009(4) -.003(3) -.021(4) N11 .037(3) .030(4) .024(3) .013(3) -.002(3) -.001(3) C21 .046(5) .035(5) .028(4) .026(4) -.014(4) -.009(4) O21 .039(3) .068(4) .035(3) .029(3) -.007(3) -.009(3) N31 .058(5) .050(5) .048(4) .029(4) -.019(4) -.012(4) C31 .087(8) .076(8) .105(9) .057(7) -.028(7) -.019(7) C41 .071(6) .036(5) .047(5) .016(5) -.016(5) -.011(4) C51 .062(5) .026(4) .024(4) .007(4) -.005(4) -.004(3) C61 .050(5) .019(4) .029(4) .008(3) -.008(3) -.006(3) O61 .035(3) .039(3) .046(3) .004(2) -.009(2) -.012(3) N71 .084(6) .038(5) .055(5) -.003(4) -.009(4) -.007(4) C71 .091(9) .067(8) .086(9) -.003(6) -.009(7) -.015(7) C81 .158(13) .041(7) .088(9) .024(8) -.058(9) .004(6) N91 .094(7) .045(5) .071(6) .018(5) -.022(5) -.001(5) Pt2 .02214(16) .02350(19) .0401(2) .00313(13) -.00728(14) -.00960(16) Cl2 .0291(9) .0362(11) .0593(13) -.0021(8) -.0049(8) -.0182(10) P3 .0261(9) .0253(11) .0360(11) .0018(7) -.0084(8) -.0098(9) C1G .024(3) .025(4) .033(4) -.003(3) -.002(3) -.011(3) C2G .054(5) .039(5) .031(4) .005(4) -.004(4) -.014(4) C3G .068(6) .040(5) .051(6) .006(4) -.002(4) -.024(4) C4G .038(4) .026(4) .055(5) .006(3) .007(4) -.010(4) C5G .040(4) .041(5) .036(4) .011(4) -.007(3) -.009(4) C6G .031(4) .033(5) .033(4) .004(3) .001(3) -.007(3) C1H .040(4) .039(5) .041(5) -.002(4) -.017(4) -.008(4) C2H .123(10) .135(13) .061(7) -.080(9) -.043(7) -.009(8) C3H .145(14) .25(2) .078(10) -.108(14) -.058(10) -.016(12) C4H .124(12) .174(17) .072(9) -.008(11) -.048(9) -.051(10) C5H .091(8) .115(11) .052(7) .004(7) -.032(6) -.027(7) C6H .051(5) .067(7) .038(5) -.001(5) -.010(4) -.019(5) C1I .028(4) .027(4) .042(5) .005(3) -.004(3) -.015(4) C2I .038(5) .095(9) .078(7) -.026(5) .020(5) -.041(7) C3I .039(5) .105(10) .089(8) -.021(5) .017(5) -.047(8) C4I .042(5) .090(9) .051(6) .027(5) .001(5) -.017(6) C5I .058(6) .060(7) .044(5) .022(5) -.017(4) -.021(5) C6I .044(5) .037(5) .038(5) .000(4) -.009(4) -.010(4) P4 .0248(9) .0257(11) .0340(11) .0039(7) -.0060(8) -.0065(9) C1K .024(3) .022(4) .047(5) .006(3) -.007(3) -.002(3) C2K .029(4) .031(5) .057(5) .003(3) -.003(4) -.012(4) C3K .037(5) .031(5) .078(7) .002(4) .004(4) -.008(5) C4K .031(5) .035(5) .104(9) .003(4) -.005(5) -.013(6) C5K .035(5) .047(6) .085(7) .001(4) -.025(5) -.013(5) C6K .035(4) .042(5) .047(5) .002(3) -.018(4) -.003(4) C1L .030(4) .022(4) .032(4) .001(3) -.003(3) -.009(3) C2L .034(4) .038(5) .030(4) .008(3) -.008(3) -.004(4) C3L .039(4) .044(5) .040(5) .010(4) -.013(4) -.004(4) C4L .057(5) .051(6) .027(4) -.004(4) -.006(4) -.002(4) C5L .037(4) .056(6) .043(5) .001(4) .000(4) -.014(4) C6L .038(4) .042(5) .035(4) -.002(3) -.004(3) -.013(4) C1M .030(4) .027(4) .026(4) .005(3) .000(3) -.003(3) C2M .041(4) .042(5) .045(5) .016(4) -.012(4) -.018(4) C3M .060(5) .041(5) .051(5) .018(4) -.010(4) -.022(4) C4M .065(6) .059(6) .048(5) .004(5) -.005(4) -.038(5) C5M .048(5) .077(7) .045(5) .017(5) -.018(4) -.032(5) C6M .039(4) .050(5) .034(4) .015(4) -.010(3) -.023(4) N12 .020(3) .029(4) .067(5) .015(3) -.018(3) -.016(3) C22 .046(5) .036(5) .059(6) .011(4) -.038(5) -.010(5) O22 .048(4) .076(5) .053(4) .020(3) -.020(3) -.031(4) N32 .048(5) .071(6) .090(7) .016(4) -.024(5) -.026(5) C32 .070(8) .135(13) .125(11) .018(8) -.067(8) -.004(9) C42 .037(5) .044(6) .104(9) .006(4) -.022(5) -.018(6) C52 .017(4) .040(5) .128(9) .002(3) .003(5) -.058(6) C62 .030(4) .033(5) .062(6) .001(3) -.004(4) -.024(4) O62 .046(3) .053(4) .068(4) .006(3) .003(3) -.032(3) N72 .065(6) .074(7) .108(8) .003(5) -.003(5) -.047(6) C72 .103(9) .101(11) .059(7) .008(7) -.020(6) -.041(7) C82 .073(7) .060(7) .131(11) .036(6) -.063(8) -.045(8) N92 .045(4) .069(6) .139(9) .030(4) -.040(5) -.064(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 N11 . 2.079(5) yes Pt1 P1 . 2.239(2) yes Pt1 P2 . 2.2697(18) yes Pt1 Cl1 . 2.340(2) yes P1 C1C . 1.819(4) no P1 C1B . 1.827(3) no P1 C1A . 1.849(3) no C1A C2A . 1.3900 no C1A C6A . 1.3900 no C2A C3A . 1.3900 no C2A H2A . .9500 no C3A C4A . 1.3900 no C3A H3A . .9500 no C4A C5A . 1.3900 no C4A H4A . .9500 no C5A C6A . 1.3900 no C5A H5A . .9500 no C6A H6A . .9500 no C1B C2B . 1.3900 no C1B C6B . 1.3900 no C2B C3B . 1.3900 no C2B H2B . .9500 no C3B C4B . 1.3900 no C3B H3B . .9500 no C4B C5B . 1.3900 no C4B H4B . .9500 no C5B C6B . 1.3900 no C5B H5B . .9500 no C6B H6B . .9500 no C1C C2C . 1.3900 no C1C C6C . 1.3900 no C2C C3C . 1.3900 no C2C H2C . .9500 no C3C C4C . 1.3900 no C3C H3C . .9500 no C4C C5C . 1.3900 no C4C H4C . .9500 no C5C C6C . 1.3900 no C5C H5C . .9500 no C6C H6C . .9500 no P2 C1D . 1.832(4) no P2 C1F . 1.839(4) no P2 C1E . 1.839(4) no C1D C2D . 1.3900 no C1D C6D . 1.3900 no C2D C3D . 1.3900 no C2D H2D . .9500 no C3D C4D . 1.3900 no C3D H3D . .9500 no C4D C5D . 1.3900 no C4D H4D . .9500 no C5D C6D . 1.3900 no C5D H5D . .9500 no C6D H6D . .9500 no C1E C2E . 1.3900 no C1E C6E . 1.3900 no C2E C3E . 1.3900 no C2E H2E . .9500 no C3E C4E . 1.3900 no C3E H3E . .9500 no C4E C5E . 1.3900 no C4E H4E . .9500 no C5E C6E . 1.3900 no C5E H5E . .9500 no C6E H6E . .9500 no C1F C2F . 1.3900 no C1F C6F . 1.3900 no C2F C3F . 1.3900 no C2F H2F . .9500 no C3F C4F . 1.3900 no C3F H3F . .9500 no C4F C5F . 1.3900 no C4F H4F . .9500 no C5F C6F . 1.3900 no C5F H5F . .9500 no C6F H6F . .9500 no N11 C61 . 1.369(7) yes N11 C21 . 1.406(7) yes C21 O21 . 1.235(8) yes C21 N31 . 1.395(7) yes N31 C41 . 1.341(8) yes N31 C31 . 1.509(8) yes C31 H31A . .9800 no C31 H31B . .9800 no C31 H31C . .9800 no C41 N91 . 1.376(8) yes C41 C51 . 1.401(8) yes C51 N71 . 1.346(8) yes C51 C61 . 1.439(7) yes C61 O61 . 1.248(7) yes N71 C81 . 1.394(8) yes N71 C71 . 1.433(8) yes C71 H71A . .9800 no C71 H71B . .9800 no C71 H71C . .9800 no C81 N91 . 1.356(9) yes C81 H81 . .9500 no Pt2 N12 . 2.097(5) yes Pt2 P3 . 2.251(2) yes Pt2 P4 . 2.2898(17) yes Pt2 Cl2 . 2.349(2) yes P3 C1I . 1.823(4) no P3 C1H . 1.827(5) no P3 C1G . 1.841(4) no C1G C2G . 1.3900 no C1G C6G . 1.3900 no C2G C3G . 1.3900 no C2G H2G . .9500 no C3G C4G . 1.3900 no C3G H3G . .9500 no C4G C5G . 1.3900 no C4G H4G . .9500 no C5G C6G . 1.3900 no C5G H5G . .9500 no C6G H6G . .9500 no C1H C6H . 1.3638 no C1H C2H . 1.3752 no C2H C3H . 1.3964 no C2H H2H . .9500 no C3H C4H . 1.3307 no C3H H3H . .9500 no C4H C5H . 1.3426 no C4H H4H . .9500 no C5H C6H . 1.3937 no C5H H5H . .9500 no C6H H6H . .9500 no C1I C2I . 1.3900 no C1I C6I . 1.3900 no C2I C3I . 1.3900 no C2I H2I . .9500 no C3I C4I . 1.3900 no C3I H3I . .9500 no C4I C5I . 1.3900 no C4I H4I . .9500 no C5I C6I . 1.3900 no C5I H5I . .9500 no C6I H6I . .9500 no P4 C1M . 1.839(4) no P4 C1L . 1.847(4) no P4 C1K . 1.858(4) no C1K C2K . 1.3900 no C1K C6K . 1.3900 no C2K C3K . 1.3900 no C2K H2K . .9500 no C3K C4K . 1.3900 no C3K H3K . .9500 no C4K C5K . 1.3900 no C4K H4K . .9500 no C5K C6K . 1.3900 no C5K H5K . .9500 no C6K H6K . .9500 no C1L C2L . 1.3900 no C1L C6L . 1.3900 no C2L C3L . 1.3900 no C2L H2L . .9500 no C3L C4L . 1.3900 no C3L H3L . .9500 no C4L C5L . 1.3900 no C4L H4L . .9500 no C5L C6L . 1.3900 no C5L H5L . .9500 no C6L H6L . .9500 no C1M C2M . 1.3900 no C1M C6M . 1.3900 no C2M C3M . 1.3900 no C2M H2M . .9500 no C3M C4M . 1.3900 no C3M H3M . .9500 no C4M C5M . 1.3900 no C4M H4M . .9500 no C5M C6M . 1.3900 no C5M H5M . .9500 no C6M H6M . .9500 no N12 C62 . 1.362(8) yes N12 C22 . 1.401(8) yes C22 O22 . 1.213(9) yes C22 N32 . 1.407(8) yes N32 C42 . 1.331(9) yes N32 C32 . 1.524(10) yes C32 H32A . .9800 no C32 H32B . .9800 no C32 H32C . .9800 no C42 N92 . 1.392(9) yes C42 C52 . 1.397(10) yes C52 N72 . 1.343(9) yes C52 C62 . 1.453(8) yes C62 O62 . 1.243(8) yes N72 C82 . 1.395(10) yes N72 C72 . 1.417(10) yes C72 H72A . .9800 no C72 H72B . .9800 no C72 H72C . .9800 no C82 N92 . 1.327(11) yes C82 H82 . .9500 no C45 C43 . 1.512(15) no C45 H45A . .9800 no C45 H45B . .9800 no C45 H45C . .9800 no C43 O5 . 1.461(14) no C43 H43A . .9900 no C43 H43B . .9900 no O5 H5 . 1.118(14) no C49 C47 . 1.511(14) no C49 H49A . .9800 no C49 H49B . .9800 no C49 H49C . .9800 no C47 O6 . 1.425(14) no C47 H47A . .9900 no C47 H47B . .9900 no O6 H6 . 1.121(14) no