_space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 2/c' _cell_length_a 46.536(4) _cell_length_b 10.3918(9) _cell_length_c 21.3697(18) _cell_angle_alpha 90 _cell_angle_beta 115.5950(10) _cell_angle_gamma 90 _cell_volume 9320.1(14) _cell_formula_units_Z 8 _diffrn_ambient_temperature 100(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'omega scans' _refine_ls_number_reflns 10638 _refine_ls_number_parameters 521 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 0.22180(2) 0.21245(3) 0.46179(2) 0.01107(9) Uani 1 1 d . . . . . Cu1B Cu 0.50895(2) 0.59566(3) 0.70188(2) 0.01338(10) Uani 1 1 d . . . . . N1A N 0.22995(5) 0.2603(2) 0.38614(11) 0.0117(5) Uani 1 1 d . . . . . N2A N 0.28180(5) 0.3294(2) 0.45635(12) 0.0125(5) Uani 1 1 d . . . . . N1B N 0.46568(6) 0.5856(2) 0.64065(12) 0.0139(5) Uani 1 1 d . . . . . N2B N 0.44910(5) 0.6055(2) 0.72865(12) 0.0131(5) Uani 1 1 d . . . . . C16 C 0.45580(7) 0.5630(3) 0.56773(14) 0.0149(6) Uani 1 1 d . . . . . C1A C 0.20541(7) 0.2539(3) 0.31596(14) 0.0127(6) Uani 1 1 d . . . . . C2A C 0.20547(7) 0.1530(3) 0.27199(14) 0.0141(6) Uani 1 1 d . . . . . C3A C 0.18173(7) 0.1525(3) 0.20428(15) 0.0185(6) Uani 1 1 d . . . . . H3A H 0.1816 0.0866 0.1734 0.022 Uiso 1 1 calc R U . . . C4A C 0.15834(7) 0.2457(3) 0.18104(15) 0.0207(7) Uani 1 1 d . . . . . H4A H 0.1424 0.2436 0.1345 0.025 Uiso 1 1 calc R U . . . C5A C 0.15804(7) 0.3423(3) 0.22542(15) 0.0192(6) Uani 1 1 d . . . . . H5A H 0.1416 0.4053 0.2091 0.023 Uiso 1 1 calc R U . . . C6A C 0.18153(7) 0.3485(3) 0.29384(14) 0.0148(6) Uani 1 1 d . . . . . C7A C 0.23061(7) 0.0478(3) 0.29583(15) 0.0176(6) Uani 1 1 d . . . . . H7A H 0.2429 0.0543 0.3474 0.021 Uiso 1 1 calc R U . . . C8A C 0.25400(8) 0.0661(3) 0.26320(17) 0.0251(7) Uani 1 1 d . . . . . H8A1 H 0.2423 0.0632 0.2125 0.038 Uiso 1 1 calc R U . . . H8A2 H 0.2699 -0.0028 0.2789 0.038 Uiso 1 1 calc R U . . . H8A3 H 0.2647 0.1495 0.2774 0.038 Uiso 1 1 calc R U . . . C9A C 0.21595(8) -0.0869(3) 0.27842(17) 0.0230(7) Uani 1 1 d . . . . . H9A1 H 0.2004 -0.0976 0.2977 0.035 Uiso 1 1 calc R U . . . H9A2 H 0.2328 -0.1517 0.2985 0.035 Uiso 1 1 calc R U . . . H9A3 H 0.2052 -0.0977 0.2279 0.035 Uiso 1 1 calc R U . . . C10A C 0.18191(7) 0.4555(3) 0.34241(15) 0.0171(6) Uani 1 1 d . . . . . H10A H 0.1919 0.4199 0.3906 0.020 Uiso 1 1 calc R U . . . C11A C 0.20268(8) 0.5686(3) 0.34012(17) 0.0242(7) Uani 1 1 d . . . . . H11A H 0.2243 0.5377 0.3515 0.036 Uiso 1 1 calc R U . . . H11B H 0.2036 0.6340 0.3739 0.036 Uiso 1 1 calc R U . . . H11C H 0.1935 0.6063 0.2935 0.036 Uiso 1 1 calc R U . . . C12A C 0.14891(7) 0.5053(3) 0.32920(17) 0.0236(7) Uani 1 1 d . . . . . H12A H 0.1397 0.5522 0.2851 0.035 Uiso 1 1 calc R U . . . H12B H 0.1507 0.5631 0.3670 0.035 Uiso 1 1 calc R U . . . H12C H 0.1351 0.4325 0.3271 0.035 Uiso 1 1 calc R U . . . C13A C 0.25728(7) 0.3104(3) 0.39509(14) 0.0121(5) Uani 1 1 d . . . . . H13A H 0.2597 0.3351 0.3549 0.014 Uiso 1 1 calc R U . . . C14A C 0.30987(6) 0.3875(3) 0.45676(13) 0.0118(5) Uani 1 1 d . . . . . C15A C 0.33159(7) 0.3113(3) 0.44267(14) 0.0138(6) Uani 1 1 d . . . . . C16A C 0.35935(7) 0.3709(3) 0.44694(14) 0.0169(6) Uani 1 1 d . . . . . H16A H 0.3742 0.3222 0.4371 0.020 Uiso 1 1 calc R U . . . C17A C 0.36576(7) 0.4991(3) 0.46515(15) 0.0184(6) Uani 1 1 d . . . . . H17A H 0.3850 0.5368 0.4686 0.022 Uiso 1 1 calc R U . . . C18A C 0.34414(7) 0.5721(3) 0.47824(14) 0.0174(6) Uani 1 1 d . . . . . H18A H 0.3486 0.6602 0.4904 0.021 Uiso 1 1 calc R U . . . C19A C 0.31573(7) 0.5183(3) 0.47386(14) 0.0145(6) Uani 1 1 d . . . . . C20A C 0.32607(7) 0.1689(3) 0.42761(15) 0.0168(6) Uani 1 1 d . . . . . H20A H 0.3025 0.1550 0.4027 0.020 Uiso 1 1 calc R U . . . C21A C 0.34093(8) 0.1155(3) 0.38160(18) 0.0263(7) Uani 1 1 d . . . . . H21A H 0.3338 0.1669 0.3391 0.039 Uiso 1 1 calc R U . . . H21B H 0.3343 0.0259 0.3696 0.039 Uiso 1 1 calc R U . . . H21C H 0.3642 0.1195 0.4067 0.039 Uiso 1 1 calc R U . . . C22A C 0.33820(9) 0.0922(3) 0.49547(17) 0.0265(7) Uani 1 1 d . . . . . H22A H 0.3613 0.1026 0.5208 0.040 Uiso 1 1 calc R U . . . H22B H 0.3331 0.0009 0.4850 0.040 Uiso 1 1 calc R U . . . H22C H 0.3279 0.1240 0.5240 0.040 Uiso 1 1 calc R U . . . C23A C 0.29274(7) 0.5987(3) 0.49070(16) 0.0186(6) Uani 1 1 d . . . . . H23A H 0.2714 0.5560 0.4684 0.022 Uiso 1 1 calc R U . . . C24A C 0.28871(9) 0.7363(3) 0.4623(2) 0.0329(8) Uani 1 1 d . . . . . H24A H 0.3085 0.7846 0.4878 0.049 Uiso 1 1 calc R U . . . H24B H 0.2712 0.7784 0.4681 0.049 Uiso 1 1 calc R U . . . H24C H 0.2839 0.7338 0.4130 0.049 Uiso 1 1 calc R U . . . C25A C 0.30292(9) 0.6000(3) 0.56911(17) 0.0291(8) Uani 1 1 d . . . . . H25A H 0.3047 0.5114 0.5861 0.044 Uiso 1 1 calc R U . . . H25B H 0.2870 0.6464 0.5789 0.044 Uiso 1 1 calc R U . . . H25C H 0.3236 0.6430 0.5925 0.044 Uiso 1 1 calc R U . . . C2B C 0.44802(7) 0.6676(3) 0.52175(14) 0.0159(6) Uani 1 1 d . . . . . C3B C 0.43911(8) 0.6408(3) 0.45166(15) 0.0227(7) Uani 1 1 d . . . . . H3B H 0.4333 0.7098 0.4194 0.027 Uiso 1 1 calc R U . . . C4B C 0.43856(8) 0.5172(3) 0.42830(15) 0.0250(7) Uani 1 1 d . . . . . H4B H 0.4326 0.5017 0.3805 0.030 Uiso 1 1 calc R U . . . C5B C 0.44660(7) 0.4157(3) 0.47427(16) 0.0215(7) Uani 1 1 d . . . . . H5B H 0.4463 0.3305 0.4578 0.026 Uiso 1 1 calc R U . . . C6B C 0.45515(7) 0.4363(3) 0.54436(15) 0.0177(6) Uani 1 1 d . . . . . C7B C 0.44847(8) 0.8044(3) 0.54623(16) 0.0222(7) Uani 1 1 d . . . . . H7B H 0.4585 0.8035 0.5981 0.027 Uiso 1 1 calc R U . . . C8B C 0.41485(10) 0.8576(4) 0.5216(3) 0.0504(12) Uani 1 1 d . . . . . H8B1 H 0.4046 0.8616 0.4708 0.076 Uiso 1 1 calc R U . . . H8B2 H 0.4158 0.9442 0.5406 0.076 Uiso 1 1 calc R U . . . H8B3 H 0.4025 0.8013 0.5375 0.076 Uiso 1 1 calc R U . . . C9B C 0.46857(11) 0.8916(4) 0.5233(2) 0.0409(10) Uani 1 1 d . . . . . H9B1 H 0.4901 0.8561 0.5400 0.061 Uiso 1 1 calc R U . . . H9B2 H 0.4696 0.9778 0.5427 0.061 Uiso 1 1 calc R U . . . H9B3 H 0.4588 0.8967 0.4726 0.061 Uiso 1 1 calc R U . . . C10B C 0.46420(8) 0.3229(3) 0.59452(16) 0.0232(7) Uani 1 1 d . . . . . H10B H 0.4683 0.3575 0.6413 0.028 Uiso 1 1 calc R U . . . C11B C 0.43745(9) 0.2256(3) 0.57459(19) 0.0328(8) Uani 1 1 d . . . . . H11D H 0.4181 0.2685 0.5716 0.049 Uiso 1 1 calc R U . . . H11E H 0.4436 0.1576 0.6098 0.049 Uiso 1 1 calc R U . . . H11F H 0.4333 0.1878 0.5295 0.049 Uiso 1 1 calc R U . . . C12B C 0.49479(10) 0.2597(4) 0.6006(3) 0.0528(12) Uani 1 1 d . . . . . H12D H 0.4916 0.2264 0.5552 0.079 Uiso 1 1 calc R U . . . H12E H 0.5004 0.1887 0.6340 0.079 Uiso 1 1 calc R U . . . H12F H 0.5120 0.3233 0.6166 0.079 Uiso 1 1 calc R U . . . C13B C 0.44343(7) 0.5955(3) 0.66300(14) 0.0133(6) Uani 1 1 d . . . . . H13B H 0.4218 0.5954 0.6294 0.016 Uiso 1 1 calc R U . . . C14B C 0.42252(7) 0.6165(3) 0.74555(14) 0.0146(6) Uani 1 1 d . . . . . C15B C 0.41990(7) 0.7284(3) 0.78021(15) 0.0154(6) Uani 1 1 d . . . . . C16B C 0.39467(7) 0.7365(3) 0.79923(14) 0.0161(6) Uani 1 1 d . . . . . H16B H 0.3927 0.8102 0.8234 0.019 Uiso 1 1 calc R U . . . C17B C 0.37261(7) 0.6382(3) 0.78313(15) 0.0180(6) Uani 1 1 d . . . . . H17B H 0.3554 0.6454 0.7955 0.022 Uiso 1 1 calc R U . . . C18B C 0.37552(7) 0.5297(3) 0.74918(15) 0.0176(6) Uani 1 1 d . . . . . H18B H 0.3601 0.4632 0.7381 0.021 Uiso 1 1 calc R U . . . C19B C 0.40058(7) 0.5153(3) 0.73076(14) 0.0139(6) Uani 1 1 d . . . . . C20B C 0.44381(7) 0.8381(3) 0.79544(17) 0.0209(7) Uani 1 1 d . . . . . H20B H 0.4655 0.7987 0.8153 0.025 Uiso 1 1 calc R U . . . C21B C 0.43941(8) 0.9087(3) 0.72909(18) 0.0257(7) Uani 1 1 d . . . . . H21D H 0.4416 0.8474 0.6965 0.039 Uiso 1 1 calc R U . . . H21E H 0.4557 0.9759 0.7404 0.039 Uiso 1 1 calc R U . . . H21F H 0.4182 0.9480 0.7079 0.039 Uiso 1 1 calc R U . . . C22B C 0.44312(9) 0.9344(3) 0.84872(18) 0.0286(8) Uani 1 1 d . . . . . H22D H 0.4227 0.9802 0.8294 0.043 Uiso 1 1 calc R U . . . H22E H 0.4605 0.9964 0.8601 0.043 Uiso 1 1 calc R U . . . H22F H 0.4457 0.8886 0.8909 0.043 Uiso 1 1 calc R U . . . C23B C 0.40437(7) 0.3878(3) 0.69986(15) 0.0164(6) Uani 1 1 d . . . . . H23B H 0.4210 0.3996 0.6826 0.020 Uiso 1 1 calc R U . . . C24B C 0.37348(8) 0.3456(3) 0.63832(15) 0.0234(7) Uani 1 1 d . . . . . H24D H 0.3569 0.3309 0.6542 0.035 Uiso 1 1 calc R U . . . H24E H 0.3773 0.2659 0.6186 0.035 Uiso 1 1 calc R U . . . H24F H 0.3665 0.4132 0.6028 0.035 Uiso 1 1 calc R U . . . C25B C 0.41611(9) 0.2841(3) 0.75624(17) 0.0288(8) Uani 1 1 d . . . . . H25D H 0.4362 0.3119 0.7942 0.043 Uiso 1 1 calc R U . . . H25E H 0.4195 0.2035 0.7366 0.043 Uiso 1 1 calc R U . . . H25F H 0.4001 0.2706 0.7740 0.043 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1A 0.01014(18) 0.01540(18) 0.00789(16) -0.00027(13) 0.00410(13) -0.00252(13) Cu1B 0.01098(18) 0.01777(19) 0.01083(17) -0.00047(13) 0.00419(14) -0.00059(14) N1A 0.0094(11) 0.0174(12) 0.0063(11) -0.0005(9) 0.0016(9) -0.0030(9) N2A 0.0101(12) 0.0163(12) 0.0126(11) -0.0014(9) 0.0063(10) -0.0034(9) N1B 0.0118(12) 0.0176(13) 0.0091(11) -0.0025(9) 0.0016(10) -0.0014(10) N2B 0.0107(12) 0.0157(12) 0.0141(12) -0.0002(9) 0.0064(10) 0.0013(10) C16 0.0145(14) 0.0198(15) 0.0089(13) -0.0019(11) 0.0037(11) -0.0020(12) C1A 0.0104(14) 0.0190(14) 0.0088(13) 0.0022(11) 0.0041(11) -0.0027(11) C2A 0.0145(14) 0.0176(15) 0.0109(13) 0.0014(11) 0.0061(11) -0.0038(12) C3A 0.0186(16) 0.0243(17) 0.0116(14) -0.0042(12) 0.0055(12) -0.0044(13) C4A 0.0179(16) 0.0305(18) 0.0084(13) 0.0023(12) 0.0007(12) -0.0038(13) C5A 0.0153(15) 0.0228(16) 0.0169(15) 0.0071(12) 0.0044(12) 0.0013(12) C6A 0.0133(14) 0.0195(15) 0.0132(13) 0.0022(11) 0.0071(12) -0.0025(12) C7A 0.0169(15) 0.0206(16) 0.0144(14) -0.0034(12) 0.0057(12) -0.0011(12) C8A 0.0227(17) 0.0303(18) 0.0255(17) -0.0042(14) 0.0134(14) 0.0000(14) C9A 0.0222(17) 0.0209(17) 0.0251(17) -0.0035(13) 0.0094(14) -0.0010(13) C10A 0.0178(15) 0.0193(15) 0.0143(14) 0.0039(12) 0.0071(12) 0.0030(12) C11A 0.0241(17) 0.0211(17) 0.0295(18) -0.0048(14) 0.0134(15) -0.0050(13) C12A 0.0201(17) 0.0237(17) 0.0276(17) 0.0047(14) 0.0108(14) 0.0052(13) C13A 0.0154(14) 0.0129(14) 0.0097(13) 0.0015(10) 0.0071(11) 0.0014(11) C14A 0.0094(13) 0.0192(15) 0.0069(12) 0.0026(11) 0.0036(11) -0.0009(11) C15A 0.0117(14) 0.0200(15) 0.0076(12) -0.0001(11) 0.0023(11) -0.0022(11) C16A 0.0131(14) 0.0262(16) 0.0119(14) 0.0023(12) 0.0058(12) 0.0010(12) C17A 0.0116(14) 0.0255(17) 0.0167(14) 0.0033(12) 0.0048(12) -0.0064(12) C18A 0.0172(15) 0.0170(15) 0.0140(14) 0.0009(11) 0.0029(12) -0.0044(12) C19A 0.0129(14) 0.0180(15) 0.0102(13) 0.0027(11) 0.0028(11) -0.0006(12) C20A 0.0155(15) 0.0210(16) 0.0147(14) -0.0043(12) 0.0071(12) -0.0026(12) C21A 0.0316(19) 0.0264(18) 0.0289(18) -0.0077(14) 0.0205(16) -0.0014(15) C22A 0.043(2) 0.0179(16) 0.0233(17) -0.0005(13) 0.0184(16) -0.0036(15) C23A 0.0147(15) 0.0171(15) 0.0215(15) -0.0016(12) 0.0055(13) -0.0006(12) C24A 0.030(2) 0.0208(18) 0.047(2) 0.0063(16) 0.0164(18) 0.0057(15) C25A 0.038(2) 0.0269(18) 0.0260(18) -0.0030(14) 0.0171(16) 0.0055(16) C2B 0.0151(15) 0.0182(15) 0.0137(14) -0.0003(11) 0.0055(12) -0.0042(12) C3B 0.0262(17) 0.0268(17) 0.0121(14) 0.0020(12) 0.0054(13) -0.0092(14) C4B 0.0270(18) 0.038(2) 0.0102(14) -0.0064(13) 0.0085(13) -0.0136(15) C5B 0.0201(16) 0.0255(17) 0.0190(15) -0.0094(13) 0.0085(13) -0.0049(13) C6B 0.0131(15) 0.0219(16) 0.0153(14) -0.0026(12) 0.0034(12) -0.0016(12) C7B 0.0269(18) 0.0166(16) 0.0194(15) 0.0025(12) 0.0067(14) -0.0033(13) C8B 0.032(2) 0.029(2) 0.078(3) -0.016(2) 0.013(2) -0.0003(18) C9B 0.059(3) 0.026(2) 0.042(2) -0.0035(17) 0.026(2) -0.0160(19) C10B 0.0279(18) 0.0173(16) 0.0190(15) -0.0043(12) 0.0049(14) 0.0017(13) C11B 0.036(2) 0.0269(19) 0.034(2) 0.0051(15) 0.0132(17) 0.0009(16) C12B 0.027(2) 0.039(2) 0.083(4) 0.017(2) 0.015(2) 0.0061(18) C13B 0.0109(13) 0.0150(14) 0.0124(13) -0.0003(11) 0.0035(11) -0.0005(11) C14B 0.0118(14) 0.0184(15) 0.0138(14) 0.0011(11) 0.0056(12) 0.0004(11) C15B 0.0146(15) 0.0155(15) 0.0159(14) 0.0012(11) 0.0064(12) 0.0012(11) C16B 0.0158(15) 0.0205(15) 0.0123(14) 0.0009(11) 0.0066(12) 0.0053(12) C17B 0.0123(14) 0.0287(17) 0.0154(14) 0.0011(12) 0.0082(12) 0.0015(12) C18B 0.0113(14) 0.0246(16) 0.0152(14) -0.0015(12) 0.0040(12) -0.0051(12) C19B 0.0129(14) 0.0185(15) 0.0109(13) 0.0014(11) 0.0057(11) 0.0003(11) C20B 0.0163(16) 0.0169(15) 0.0291(17) -0.0041(13) 0.0096(14) -0.0008(12) C21B 0.0339(19) 0.0134(15) 0.039(2) -0.0027(14) 0.0242(17) -0.0041(14) C22B 0.0298(19) 0.0231(18) 0.0301(18) -0.0059(14) 0.0105(16) -0.0041(15) C23B 0.0174(15) 0.0166(15) 0.0175(14) -0.0019(12) 0.0097(12) -0.0038(12) C24B 0.0285(18) 0.0235(17) 0.0144(15) -0.0040(13) 0.0058(13) -0.0042(14) C25B 0.034(2) 0.0224(18) 0.0246(17) -0.0009(14) 0.0075(15) 0.0064(15)