#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011248.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_2011248 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e321 _journal_page_last e322 _publ_section_title ; {2,2'-[(R,R)-Cyclohexane-1,2-diylbis(nitrilomethylidyne)]bis[6-tert-butyl-4- (triphenylphosphoniomethyl)phenolato]-O,N,N',O'}copper(II) dichloride hexakis(deuterochloroform) solvate ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'Pajunen, Aarne' 'Mutikainen, Ilpo' 'Haikarainen, Anssi' 'Sipil\"a, Jussi' 'Pietik\"ainen, Pekka' _chemical_formula_moiety 'C66 H68 Cu1 N2 O2 P2 2+, 2Cl 1-, 6C1 D1 Cl3' _chemical_formula_sum 'C72 H68 Cl20 Cu D6 N2 O2 P2' _chemical_formula_iupac '[Cu1 (C66 H68 N2 O2 P2)] Cl2, 6C1 D1 Cl3' _chemical_formula_weight 1839.85 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 19.401(8) _cell_length_b 22.383(9) _cell_length_c 20.805(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.89(4) _cell_angle_gamma 90.00 _cell_volume 8598(6) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.421 _diffrn_ambient_temperature 193(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 Cu1A .5000 .53332(7) .0000 .0322(4) Uani d S 1 . . Cu Cl1A .24991(14) .36202(14) .24973(15) .0522(8) Uani d . 1 . . Cl P1A .41500(14) .50956(13) .34261(14) .0320(6) Uani d . 1 . . P O1A .4767(4) .4736(4) .0536(4) .0427(19) Uani d . 1 . . O N1A .4837(5) .5974(3) .0558(4) .0344(19) Uani d . 1 . . N C1A .4455(6) .4805(5) .1020(5) .036(3) Uani d . 1 . . C C2A .4251(6) .4271(5) .1313(5) .034(3) Uani d . 1 . . C C3A .3922(6) .4347(5) .1811(5) .037(3) Uani d . 1 . . C H3A .3758(6) .4002(5) .1996(5) .045 Uiso d R 1 . . H C4A .3810(6) .4933(5) .2051(5) .034(3) Uani d . 1 . . C C5A .3995(5) .5425(5) .1758(5) .034(2) Uani d . 1 . . C H5A .3897(5) .5813(5) .1904(5) .041 Uiso d R 1 . . H C6A .4312(6) .5371(5) .1243(5) .033(2) Uani d . 1 . . C C7A .4535(5) .5898(5) .1010(5) .034(2) Uani d . 1 . . C H7A .4464(5) .6253(5) .1241(5) .040 Uiso d R 1 . . H C8A .5090(5) .6555(4) .0385(4) .0372(19) Uani d . 1 . . C H8A .5608(5) .6569(4) .0577(4) .045 Uiso d R 1 . . H C9A .4766(7) .7100(5) .0622(6) .044(3) Uani d . 1 . . C H9A .4905(7) .7099(5) .1107(6) .053 Uiso d R 1 . . H H9B .4247(7) .7091(5) .0449(6) .053 Uiso d R 1 . . H C10A .5080(7) .7670(4) .0377(5) .052(3) Uani d . 1 . . C H10A .5593(7) .7695(4) .0592(5) .063 Uiso d R 1 . . H H10B .4862(7) .8017(4) .0505(5) .063 Uiso d R 1 . . H C11A .4379(7) .3646(6) .1076(8) .053(4) Uani d . 1 . . C C12A .5206(7) .3554(7) .1215(7) .065(4) Uani d . 1 . . C H12A .5390(7) .3850(7) .0976(7) .097 Uiso d R 1 . . H H12B .5441(7) .3595(7) .1691(7) .097 Uiso d R 1 . . H H12C .5298(7) .3163(7) .1071(7) .097 Uiso d R 1 . . H C13A .4133(10) .3170(6) .1480(8) .085(5) Uani d . 1 . . C H13A .3621(10) .3210(6) .1398(8) .127 Uiso d R 1 . . H H13B .4236(10) .2783(6) .1334(8) .127 Uiso d R 1 . . H H13C .4379(10) .3215(6) .1954(8) .127 Uiso d R 1 . . H C14A .3969(8) .3560(7) .0335(7) .070(4) Uani d . 1 . . C H14A .4119(8) .3856(7) .0071(7) .105 Uiso d R 1 . . H H14B .4058(8) .3168(7) .0189(7) .105 Uiso d R 1 . . H H14C .3461(8) .3605(7) .0276(7) .105 Uiso d R 1 . . H C15A .3481(5) .4982(5) .2633(5) .035(2) Uani d . 1 . . C H15A .3155(5) .5316(5) .2543(5) .041 Uiso d R 1 . . H H15B .3207(5) .4629(5) .2650(5) .041 Uiso d R 1 . . H C16A .3698(5) .5282(5) .4028(5) .031(2) Uani d . 1 . . C C17A .3946(7) .5748(6) .4492(5) .050(3) Uani d . 1 . . C H17A .4375(7) .5966(6) .4501(5) .060 Uiso d R 1 . . H C18A .3555(7) .5871(7) .4947(7) .061(4) Uani d . 1 . . C H18A .3725(7) .6188(7) .5266(7) .073 Uiso d R 1 . . H C19A .2959(7) .5554(7) .4936(7) .060(4) Uani d . 1 . . C H19A .2700(7) .5654(7) .5248(7) .072 Uiso d R 1 . . H C20A .2713(7) .5116(7) .4483(6) .061(4) Uani d . 1 . . C H20A .2284(7) .4899(7) .4475(6) .073 Uiso d R 1 . . H C21A .3073(6) .4994(7) .4019(6) .049(3) Uani d . 1 . . C H21A .2903(6) .4676(7) .3699(6) .059 Uiso d R 1 . . H C22A .4696(6) .4444(5) .3724(6) .040(3) Uani d . 1 . . C C23A .5345(9) .4499(8) .4238(9) .091(6) Uani d . 1 . . C H23A .5508(9) .4888(8) .4414(9) .109 Uiso d R 1 . . H C24A .5744(10) .3985(10) .4466(10) .124(9) Uani d . 1 . . C H24A .6194(10) .4028(10) .4821(10) .149 Uiso d R 1 . . H C25A .5534(9) .3467(8) .4187(10) .107(7) Uani d . 1 . . C H25A .5821(9) .3121(8) .4367(10) .128 Uiso d R 1 . . H C26A .4879(8) .3398(7) .3729(8) .073(4) Uani d . 1 . . C H26A .4716(8) .3009(7) .3554(8) .088 Uiso d R 1 . . H C27A .4448(7) .3909(8) .3480(8) .076(5) Uani d . 1 . . C H27A .3997(7) .3866(8) .3125(8) .091 Uiso d R 1 . . H C28A .4702(5) .5692(6) .3324(5) .038(3) Uani d . 1 . . C C29A .5353(7) .5616(6) .3229(6) .055(3) Uani d . 1 . . C H29A .5559(7) .5222(6) .3277(6) .066 Uiso d R 1 . . H C30A .5730(7) .6112(9) .3082(7) .076(5) Uani d . 1 . . C H30A .6197(7) .6050(9) .3025(7) .091 Uiso d R 1 . . H C31A .5434(8) .6654(8) .3000(7) .075(5) Uani d . 1 . . C H31A .5695(8) .6985(8) .2894(7) .089 Uiso d R 1 . . H C32A .4776(8) .6761(7) .3084(6) .062(4) Uani d . 1 . . C H32A .4570(8) .7155(7) .3036(6) .075 Uiso d R 1 . . H C33A .4397(6) .6274(6) .3240(6) .044(3) Uani d . 1 . . C H33A .3930(6) .6337(6) .3298(6) .053 Uiso d R 1 . . H Cu1B .0000 .46254(7) .5000 .0316(4) Uani d S 1 . . Cu Cl1B .24945(15) .63280(15) .25072(16) .0562(9) Uani d . 1 . . Cl P1B .08525(14) .48639(13) .15787(13) .0312(6) Uani d . 1 . . P O1B .0401(5) .5227(3) .4577(4) .045(2) Uani d . 1 . . O N1B .0425(4) .3988(4) .4627(4) .038(2) Uani d . 1 . . N C1B .0643(6) .5171(5) .4064(5) .032(2) Uani d . 1 . . C C2B .0751(6) .5675(5) .3690(6) .038(3) Uani d . 1 . . C C3B .1033(5) .5595(5) .3174(5) .029(2) Uani d . 1 . . C H3B .1100(5) .5945(5) .2934(5) .035 Uiso d R 1 . . H C4B .1218(5) .5058(5) .2965(5) .032(2) Uani d . 1 . . C C5B .1111(5) .4560(5) .3299(5) .031(2) Uani d . 1 . . C H5B .1233(5) .4176(5) .3159(5) .037 Uiso d R 1 . . H C6B .0817(6) .4591(5) .3843(6) .038(3) Uani d . 1 . . C C7B .0728(5) .4033(4) .4152(5) .034(2) Uani d . 1 . . C H7B .0893(5) .3673(4) .3996(5) .041 Uiso d R 1 . . H C8B .0369(5) .3400(4) .4934(4) .0340(19) Uani d . 1 . . C H8B .0739(5) .3380(4) .5363(4) .041 Uiso d R 1 . . H C9B .0451(7) .2854(5) .4556(6) .050(3) Uani d . 1 . . C H9C .0913(7) .2861(5) .4476(6) .060 Uiso d R 1 . . H H9D .0082(7) .2859(5) .4125(6) .060 Uiso d R 1 . . H C10B .0360(6) .2290(4) .4911(6) .053(3) Uani d . 1 . . C H10C .0759(6) .2261(4) .5320(6) .064 Uiso d R 1 . . H H10D .0376(6) .1950(4) .4634(6) .064 Uiso d R 1 . . H C11B .0574(7) .6305(5) .3890(6) .043(3) Uani d . 1 . . C C12B .0696(9) .6783(6) .3406(7) .067(4) Uani d . 1 . . C H12D .1191(9) .6758(6) .3410(7) .101 Uiso d R 1 . . H H12E .0382(9) .6717(6) .2954(7) .101 Uiso d R 1 . . H H12F .0604(9) .7171(6) .3557(7) .101 Uiso d R 1 . . H C13B -.0229(8) .6335(7) .3885(8) .076(5) Uani d . 1 . . C H13D -.0316(8) .6035(7) .4181(8) .114 Uiso d R 1 . . H H13E -.0322(8) .6723(7) .4038(8) .114 Uiso d R 1 . . H H13F -.0544(8) .6269(7) .3435(8) .114 Uiso d R 1 . . H C14B .1059(9) .6453(7) .4594(7) .074(5) Uani d . 1 . . C H14D .1559(9) .6435(7) .4612(7) .112 Uiso d R 1 . . H H14E .0947(9) .6850(7) .4708(7) .112 Uiso d R 1 . . H H14F .0972(9) .6173(7) .4910(7) .112 Uiso d R 1 . . H C15B .1525(5) .5004(5) .2402(4) .027(2) Uani d . 1 . . C H15C .1773(5) .5370(5) .2376(4) .032 Uiso d R 1 . . H H15D .1877(5) .4688(5) .2500(4) .032 Uiso d R 1 . . H C16B .0288(6) .4259(5) .1705(5) .037(3) Uani d . 1 . . C C17B .0603(7) .3699(6) .1838(5) .046(3) Uani d . 1 . . C H17B .1058(7) .3623(6) .1762(5) .055 Uiso d R 1 . . H C18B .0233(7) .3265(6) .2065(6) .055(3) Uani d . 1 . . C H18B .0449(7) .2876(6) .2154(6) .066 Uiso d R 1 . . H C19B -.0420(8) .3354(8) .2161(7) .072(4) Uani d . 1 . . C H19B -.0659(8) .3042(8) .2326(7) .086 Uiso d R 1 . . H C20B -.0725(7) .3923(9) .2051(7) .071(5) Uani d . 1 . . C H20B -.1180(7) .4000(9) .2126(7) .085 Uiso d R 1 . . H C21B -.0382(6) .4384(8) .1817(6) .058(4) Uani d . 1 . . C H21B -.0598(6) .4773(8) .1728(6) .070 Uiso d R 1 . . H C22B .1314(6) .4624(5) .0983(5) .035(2) Uani d . 1 . . C C23B .1038(6) .4171(6) .0527(5) .050(3) Uani d . 1 . . C H23B .0610(6) .3957(6) .0528(5) .059 Uiso d R 1 . . H C24B .1396(7) .4019(6) .0057(6) .053(3) Uani d . 1 . . C H24B .1215(7) .3703(6) -.0263(6) .063 Uiso d R 1 . . H C25B .2005(7) .4325(7) .0073(6) .054(3) Uani d . 1 . . C H25B .2251(7) .4224(7) -.0248(6) .065 Uiso d R 1 . . H C26B .2262(6) .4774(8) .0528(6) .065(4) Uani d . 1 . . C H26B .2690(6) .4989(8) .0527(6) .077 Uiso d R 1 . . H C27B .1908(6) .4953(7) .0974(6) .050(3) Uani d . 1 . . C H27B .2089(6) .5268(7) .1294(6) .060 Uiso d R 1 . . H C28B .0308(6) .5499(6) .1251(6) .045(3) Uani d . 1 . . C C29B .0597(6) .6089(5) .1493(6) .042(3) Uani d . 1 . . C H29B .1057(6) .6125(5) .1837(6) .051 Uiso d R 1 . . H C30B .0192(9) .6577(7) .1204(8) .081(5) Uani d . 1 . . C H30B .0376(9) .6965(7) .1367(8) .097 Uiso d R 1 . . H C31B -.0484(9) .6522(8) .0720(7) .081(5) Uani d . 1 . . C H31B -.0760(9) .6874(8) .0540(7) .097 Uiso d R 1 . . H C32B -.0714(8) .5948(7) .0469(7) .077(5) Uani d . 1 . . C H32B -.1173(8) .5912(7) .0125(7) .092 Uiso d R 1 . . H C33B -.0335(6) .5456(7) .0744(6) .060(4) Uani d . 1 . . C H33B -.0519(6) .5068(7) .0580(6) .072 Uiso d R 1 . . H C34A .3455(11) .4813(12) .8714(11) .128(8) Uani d . 1 . . C D34A .3895 .4653 .9015 .153 Uiso d R 1 . . D Cl2A .3165(3) .5346(3) .9160(3) .137(2) Uani d . 1 . . Cl Cl3A .2846(3) .4206(3) .8513(3) .123(2) Uani d . 1 . . Cl Cl4A .3672(3) .5059(4) .8049(3) .177(3) Uani d . 1 . . Cl C34B .2549(7) .7268(7) .8201(7) .070(4) Uani d . 1 . . C D34B .2507 .7674 .8049 .084 Uiso d R 1 . . D Cl2B .1746(3) .6884(3) .7822(4) .154(3) Uani d . 1 . . Cl Cl3B .3280(3) .6937(3) .8023(2) .1032(16) Uani d . 1 . . Cl Cl4B .2695(3) .7253(4) .9067(2) .139(3) Uani d . 1 . . Cl C34C .1665(9) .5102(9) .6171(8) .102(6) Uani d . 1 . . C D34C .1322 .5223 .5751 .123 Uiso d R 1 . . D Cl2C .2147(2) .5695(3) .6495(2) .1049(17) Uani d . 1 . . Cl Cl3C .1184(2) .4743(3) .6612(3) .133(2) Uani d . 1 . . Cl Cl4C .2230(5) .4525(3) .5977(4) .166(3) Uani d . 1 . . Cl C34D .2613(8) .2837(8) .3875(8) .071(4) Uani d . 1 . . C D34D .2454 .2982 .3418 .086 Uiso d R 1 . . D Cl2D .2524(3) .3405(3) .4422(3) .1038(15) Uani d . 1 . . Cl Cl3D .3500(3) .2614(4) .4074(3) .159(3) Uani d . 1 . . Cl Cl4D .2063(4) .2234(3) .3942(3) .143(2) Uani d . 1 . . Cl C34E .2532(8) .7031(9) .1140(8) .087(5) Uani d . 1 . . C D34E .2577 .6850 .1569 .104 Uiso d R 1 . . D Cl2E .2624(3) .6484(3) .0563(2) .1030(15) Uani d . 1 . . Cl Cl3E .1693(3) .7347(4) .0834(3) .160(3) Uani d . 1 . . Cl Cl4E .3236(4) .7521(4) .1232(4) .223(5) Uani d . 1 . . Cl C34F .2503(8) .7694(8) .3233(7) .072(4) Uani d . 1 . . C D34F .2476 .7287 .3081 .086 Uiso d R 1 . . D Cl2F .3272(3) .8023(3) .3115(3) .1090(18) Uani d . 1 . . Cl Cl3F .2581(3) .7681(3) .4074(2) .1142(18) Uani d . 1 . . Cl Cl4F .1730(3) .8050(3) .2773(3) .136(2) Uani d . 1 . . Cl 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 Cu1A .0457(10) .0246(10) .0315(9) .000 .0195(8) .000 Cl1A .0527(18) .0303(17) .072(2) -.0009(13) .0172(16) .0084(15) P1A .0337(14) .0308(16) .0347(14) .0000(12) .0153(12) .0016(12) O1A .065(4) .033(4) .044(4) -.005(3) .037(3) -.007(3) N1A .057(5) .017(4) .039(4) -.003(4) .029(4) -.001(3) C1A .036(5) .039(7) .038(5) -.006(4) .019(4) .013(5) C2A .039(6) .030(6) .040(6) -.004(5) .021(5) -.010(5) C3A .040(6) .033(6) .037(6) -.013(5) .011(5) .008(5) C4A .042(6) .031(6) .026(5) .009(5) .008(4) -.013(5) C5A .042(5) .029(6) .035(5) -.003(5) .019(4) -.003(5) C6A .048(5) .027(5) .031(5) .006(5) .021(4) -.003(4) C7A .040(5) .032(5) .030(5) .009(4) .013(4) -.002(4) C8A .047(5) .031(5) .040(5) -.002(4) .024(4) -.002(4) C9A .086(8) .016(5) .042(6) -.009(5) .035(5) -.001(4) C10A .093(8) .021(5) .051(6) -.007(5) .034(6) -.001(4) C11A .067(8) .028(7) .084(10) -.007(6) .051(8) -.001(7) C12A .079(9) .056(8) .073(8) .011(7) .045(7) .017(7) C13A .159(15) .027(7) .107(12) -.002(8) .097(11) -.009(7) C14A .095(10) .045(9) .073(9) -.013(8) .030(8) -.024(7) C15A .044(6) .024(6) .047(6) .001(5) .031(5) .001(5) C16A .036(5) .035(6) .024(5) .008(5) .013(4) .006(4) C17A .087(8) .038(7) .044(6) -.026(6) .047(6) -.012(5) C18A .085(9) .044(8) .061(8) -.011(7) .035(7) -.013(7) C19A .068(8) .070(9) .063(8) -.009(7) .049(7) -.004(7) C20A .064(8) .075(9) .049(7) -.029(7) .028(6) -.006(7) C21A .049(7) .063(9) .040(6) -.024(7) .022(5) -.006(6) C22A .041(6) .024(6) .044(6) .011(5) -.001(5) .000(5) C23A .099(12) .044(10) .107(13) .013(9) -.003(10) -.023(9) C24A .095(13) .094(15) .132(16) .058(12) -.042(12) -.012(14) C25A .094(12) .048(9) .144(17) .030(8) -.030(12) -.003(10) C26A .076(9) .045(8) .081(10) .008(7) -.002(8) -.007(8) C27A .050(8) .095(13) .079(10) .033(8) .013(7) .008(10) C28A .028(5) .050(8) .038(6) .002(5) .011(5) .000(5) C29A .060(8) .044(7) .070(8) -.005(6) .031(7) .002(6) C30A .043(7) .119(15) .081(9) .010(8) .041(7) .032(9) C31A .071(9) .086(12) .067(8) -.016(8) .021(7) .027(8) C32A .085(9) .053(8) .050(7) -.007(7) .022(6) -.016(6) C33A .039(6) .038(7) .055(7) -.012(5) .014(5) -.005(5) Cu1B .0439(9) .0232(10) .0335(9) .000 .0205(8) .000 Cl1B .0499(18) .039(2) .074(2) -.0019(14) .0119(17) -.0001(16) P1B .0347(14) .0313(17) .0309(13) .0014(12) .0148(11) -.0028(12) O1B .078(5) .019(4) .056(5) -.006(3) .048(4) -.002(3) N1B .046(5) .034(5) .040(5) .001(4) .022(4) .001(4) C1B .049(6) .018(5) .035(5) -.001(4) .023(5) -.012(4) C2B .051(7) .027(6) .046(7) .010(5) .030(5) .009(5) C3B .038(5) .023(6) .037(5) .007(4) .025(4) .001(4) C4B .028(5) .035(6) .042(6) -.009(5) .021(4) .007(5) C5B .035(5) .029(6) .031(5) -.001(4) .015(4) -.004(4) C6B .047(5) .026(6) .045(6) -.015(5) .018(4) -.007(5) C7B .036(5) .024(5) .046(5) .008(4) .019(4) .007(4) C8B .046(5) .021(4) .038(5) .002(4) .017(4) .007(4) C9B .076(8) .037(6) .047(6) .008(5) .035(6) .006(5) C10B .075(7) .022(5) .066(7) .005(5) .028(6) -.007(5) C11B .064(7) .028(6) .049(7) .010(5) .033(6) -.002(5) C12B .118(10) .036(7) .075(8) .010(7) .070(8) .011(6) C13B .098(10) .053(8) .104(11) .033(7) .070(9) .020(8) C14B .140(13) .035(8) .066(8) -.010(8) .058(9) -.017(6) C15B .026(4) .030(6) .020(4) .005(4) .002(4) -.004(4) C16B .049(6) .038(7) .026(5) -.020(5) .011(5) -.006(5) C17B .065(7) .043(8) .039(6) -.009(6) .030(5) -.002(5) C18B .083(8) .040(7) .047(6) -.025(6) .027(6) -.009(5) C19B .082(9) .065(10) .085(9) -.046(8) .050(8) -.018(7) C20B .061(8) .100(12) .071(8) -.039(8) .049(7) -.023(8) C21B .038(6) .084(10) .060(8) -.003(6) .026(6) -.015(7) C22B .047(6) .023(5) .038(6) .002(5) .016(4) .009(5) C23B .048(6) .059(9) .038(6) .009(6) .008(5) -.006(6) C24B .076(8) .044(7) .049(6) -.006(6) .036(6) -.018(6) C25B .064(7) .069(9) .035(6) .011(7) .025(5) -.009(6) C26B .042(6) .110(13) .054(7) .008(7) .034(6) .007(8) C27B .051(7) .068(9) .036(6) .000(7) .020(5) -.011(6) C28B .056(7) .048(8) .040(6) .003(6) .027(6) -.008(6) C29B .058(7) .020(5) .045(6) -.004(5) .009(5) -.002(5) C30B .106(12) .050(9) .078(10) .034(9) .015(9) .013(8) C31B .104(12) .056(10) .055(8) .030(9) -.016(8) -.003(7) C32B .076(9) .064(10) .060(8) .024(8) -.024(7) -.009(7) C33B .052(7) .069(10) .041(6) .016(7) -.014(5) -.010(7) C34A .098(12) .15(2) .146(17) -.016(14) .056(12) .018(16) Cl2A .125(4) .116(4) .172(5) .008(4) .048(4) -.015(4) Cl3A .097(3) .149(6) .124(4) -.054(3) .036(3) -.048(4) Cl4A .141(5) .253(9) .160(5) .026(5) .082(4) .102(6) C34B .081(9) .056(10) .074(9) .009(8) .024(7) -.001(8) Cl2B .107(4) .117(5) .228(7) -.023(4) .035(4) -.058(5) Cl3B .111(3) .117(4) .103(3) .031(3) .064(3) .017(3) Cl4B .137(4) .216(7) .073(3) .072(5) .044(3) .026(4) C34C .092(11) .106(15) .086(10) -.030(11) -.007(9) .029(10) Cl2C .081(3) .120(4) .114(4) -.026(3) .030(3) -.025(3) Cl3C .084(3) .138(4) .181(5) -.002(3) .048(3) .068(4) Cl4C .270(9) .104(4) .175(6) -.009(5) .142(6) .014(4) C34D .078(9) .068(9) .067(8) -.003(7) .021(7) .016(7) Cl2D .109(3) .099(4) .100(3) -.017(3) .027(2) -.024(3) Cl3D .128(4) .220(7) .154(5) .098(5) .079(4) .103(5) Cl4D .197(6) .090(3) .167(5) -.060(4) .094(4) -.042(3) C34E .078(9) .099(13) .076(10) -.015(9) .013(8) .000(9) Cl2E .109(3) .096(3) .100(3) -.017(3) .026(3) -.006(3) Cl3E .137(4) .179(7) .141(5) .078(5) .007(4) .023(5) Cl4E .193(6) .297(11) .251(8) -.181(7) .171(6) -.197(8) C34F .085(9) .067(11) .066(9) -.015(9) .027(7) -.017(8) Cl2F .112(3) .114(4) .125(4) -.041(3) .071(3) -.026(3) Cl3F .109(3) .163(5) .082(3) -.027(3) .046(2) -.008(3) Cl4F .105(4) .113(5) .163(5) .019(3) .003(3) .053(4) 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 Cu1A O1A 2_655 1.883(8) ? Cu1A O1A . 1.883(8) yes Cu1A N1A . 1.932(8) yes Cu1A N1A 2_655 1.932(8) ? P1A C28A . 1.765(12) ? P1A C15A . 1.776(11) ? P1A C16A . 1.785(10) ? P1A C22A . 1.798(11) ? O1A C1A . 1.334(12) ? N1A C7A . 1.262(12) ? N1A C8A . 1.472(11) ? C1A C6A . 1.406(16) ? C1A C2A . 1.451(15) ? C2A C3A . 1.384(15) ? C2A C11A . 1.528(17) ? C3A H3A . .9599 ? C3A C4A . 1.442(16) ? C4A C5A . 1.360(16) ? C4A C15A . 1.537(13) ? C5A H5A . .9600 ? C5A C6A . 1.394(14) ? C6A C7A . 1.394(15) ? C7A H7A . .9599 ? C8A H8A . .9601 ? C8A C9A . 1.523(14) ? C8A C8A 2_655 1.531(17) ? C9A H9B . .9600 ? C9A H9A . .9601 ? C9A C10A . 1.565(13) ? C10A H10A . .9601 ? C10A H10B . .9601 ? C10A C10A 2_655 1.502(19) ? C11A C14A . 1.515(19) ? C11A C13A . 1.521(18) ? C11A C12A . 1.554(18) ? C12A H12A . .9600 ? C12A H12C . .9600 ? C12A H12B . .9600 ? C13A H13C . .9599 ? C13A H13A . .9600 ? C13A H13B . .9601 ? C14A H14B . .9600 ? C14A H14C . .9601 ? C14A H14A . .9601 ? C15A H15A . .9600 ? C15A H15B . .9600 ? C16A C21A . 1.368(15) ? C16A C17A . 1.403(15) ? C17A H17A . .9601 ? C17A C18A . 1.409(16) ? C18A H18A . .9600 ? C18A C19A . 1.351(18) ? C19A H19A . .9599 ? C19A C20A . 1.342(18) ? C20A H20A . .9601 ? C20A C21A . 1.382(17) ? C21A H21A . .9600 ? C22A C27A . 1.33(2) ? C22A C23A . 1.386(19) ? C23A H23A . .9600 ? C23A C24A . 1.39(2) ? C24A H24A . .9600 ? C24A C25A . 1.30(3) ? C25A H25A . .9600 ? C25A C26A . 1.34(2) ? C26A H26A . .9600 ? C26A C27A . 1.42(2) ? C27A H27A . .9601 ? C28A C29A . 1.348(15) ? C28A C33A . 1.418(17) ? C29A H29A . .9601 ? C29A C30A . 1.41(2) ? C30A H30A . .9600 ? C30A C31A . 1.33(2) ? C31A H31A . .9600 ? C31A C32A . 1.362(19) ? C32A H32A . .9601 ? C32A C33A . 1.407(19) ? C33A H33A . .9600 ? Cu1B O1B . 1.902(7) yes Cu1B O1B 2_556 1.902(7) ? Cu1B N1B . 1.926(9) yes Cu1B N1B 2_556 1.926(9) ? P1B C28B . 1.777(13) ? P1B C16B . 1.812(11) ? P1B C22B . 1.819(11) ? P1B C15B . 1.833(8) ? O1B C1B . 1.296(12) ? N1B C7B . 1.299(12) ? N1B C8B . 1.482(12) ? C1B C2B . 1.422(15) ? C1B C6B . 1.452(15) ? C2B C3B . 1.357(14) ? C2B C11B . 1.539(16) ? C3B H3B . .9601 ? C3B C4B . 1.365(15) ? C4B C5B . 1.363(15) ? C4B C15B . 1.474(13) ? C5B H5B . .9599 ? C5B C6B . 1.415(14) ? C6B C7B . 1.440(15) ? C7B H7B . .9601 ? C8B H8B . .9600 ? C8B C9B . 1.487(14) ? C8B C8B 2_556 1.538(17) ? C9B H9D . .9599 ? C9B H9C . .9600 ? C9B C10B . 1.501(15) ? C10B H10C . .9601 ? C10B H10D . .9601 ? C10B C10B 2_556 1.55(2) ? C11B C14B . 1.515(18) ? C11B C12B . 1.536(17) ? C11B C13B . 1.556(18) ? C12B H12F . .9599 ? C12B H12D . .9600 ? C12B H12E . .9601 ? C13B H13D . .9599 ? C13B H13E . .9600 ? C13B H13F . .9600 ? C14B H14F . .9600 ? C14B H14E . .9600 ? C14B H14D . .9601 ? C15B H15C . .9600 ? C15B H15D . .9602 ? C16B C17B . 1.383(18) ? C16B C21B . 1.415(16) ? C17B H17B . .9600 ? C17B C18B . 1.374(17) ? C18B H18B . .9601 ? C18B C19B . 1.356(19) ? C19B H19B . .9599 ? C19B C20B . 1.39(2) ? C20B H20B . .9600 ? C20B C21B . 1.39(2) ? C21B H21B . .9601 ? C22B C27B . 1.370(16) ? C22B C23B . 1.379(16) ? C23B H23B . .9600 ? C23B C24B . 1.404(15) ? C24B H24B . .9600 ? C24B C25B . 1.356(18) ? C25B H25B . .9600 ? C25B C26B . 1.37(2) ? C26B H26B . .9600 ? C26B C27B . 1.373(16) ? C27B H27B . .9600 ? C28B C33B . 1.367(16) ? C28B C29B . 1.463(16) ? C29B H29B . .9599 ? C29B C30B . 1.373(18) ? C30B H30B . .9600 ? C30B C31B . 1.39(2) ? C31B H31B . .9601 ? C31B C32B . 1.41(2) ? C32B H32B . .9599 ? C32B C33B . 1.350(19) ? C33B H33B . .9600 ? C34A Cl4A . 1.66(2) ? C34A Cl2A . 1.71(2) ? C34A Cl3A . 1.76(2) ? C34B Cl4B . 1.736(15) ? C34B Cl3B . 1.738(14) ? C34B Cl2B . 1.740(15) ? C34C Cl2C . 1.644(19) ? C34C Cl3C . 1.698(18) ? C34C Cl4C . 1.82(2) ? C34D Cl3D . 1.715(15) ? C34D Cl2D . 1.749(18) ? C34D Cl4D . 1.753(16) ? C34E Cl3E . 1.709(17) ? C34E Cl4E . 1.716(17) ? C34E Cl2E . 1.762(19) ? C34F Cl3F . 1.708(14) ? C34F Cl4F . 1.709(16) ? C34F Cl2F . 1.747(15) ? _cod_database_code 2011248