_symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1bar' _cell_length_a 13.553(2) _cell_length_b 13.841(2) _cell_length_c 15.598(3) _cell_angle_alpha 103.22(1) _cell_angle_beta 102.29(1) _cell_angle_gamma 117.51(1) _cell_volume 2348.2(7) _cell_formula_units_Z 2 _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _refine_ls_number_reflns 10708 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0212 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0508 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.39911(2) 0.66882(2) 0.236389(16) 0.01496(5) Uani 1 1 d . . . Cu2 Cu 0.26509(2) 0.48766(2) 0.289748(17) 0.01701(5) Uani 1 1 d . . . I1 I 0.263545(11) 0.447549(11) 0.109760(9) 0.01745(4) Uani 1 1 d . . . I2 I 0.284419(12) 0.692433(11) 0.352256(9) 0.02119(4) Uani 1 1 d . . . P1 P 0.56260(4) 0.68544(4) 0.32930(3) 0.01400(10) Uani 1 1 d . . . P2 P 0.41988(4) 0.79484(4) 0.16220(4) 0.01448(10) Uani 1 1 d . . . P3 P 0.08768(4) 0.34799(4) 0.28415(3) 0.01450(10) Uani 1 1 d . . . N1 N 0.41722(15) 0.48682(14) 0.35520(12) 0.0168(3) Uani 1 1 d . . . N20 N 0.29356(17) 0.87248(17) 0.06840(15) 0.0275(4) Uani 1 1 d . . . N38 N -0.14096(18) 0.29961(18) 0.25072(15) 0.0301(4) Uani 1 1 d . . . C2 C 0.39187(19) 0.39286(18) 0.37937(15) 0.0218(4) Uani 1 1 d . . . H2 H 0.3144 0.3471 0.3805 0.026 Uiso 1 1 calc R . . C3 C 0.4725(2) 0.35948(19) 0.40258(17) 0.0261(5) Uani 1 1 d . . . H3 H 0.4501 0.2918 0.4182 0.031 Uiso 1 1 calc R . . C4 C 0.5857(2) 0.4260(2) 0.40262(17) 0.0269(5) Uani 1 1 d . . . H4 H 0.6426 0.4045 0.4174 0.032 Uiso 1 1 calc R . . C5 C 0.61498(19) 0.52505(19) 0.38056(15) 0.0212(4) Uani 1 1 d . . . H5 H 0.6929 0.5729 0.3810 0.025 Uiso 1 1 calc R . . C6 C 0.52951(18) 0.55399(17) 0.35781(14) 0.0164(4) Uani 1 1 d . . . C7 C 0.67775(18) 0.70135(18) 0.28017(14) 0.0177(4) Uani 1 1 d . . . C8 C 0.78851(19) 0.8062(2) 0.31332(16) 0.0241(4) Uani 1 1 d . . . H8 H 0.8087 0.8714 0.3660 0.029 Uiso 1 1 calc R . . C9 C 0.8696(2) 0.8151(2) 0.26901(19) 0.0329(5) Uani 1 1 d . . . H9 H 0.9457 0.8862 0.2924 0.039 Uiso 1 1 calc R . . C10 C 0.8406(2) 0.7215(2) 0.19141(19) 0.0337(6) Uani 1 1 d . . . H10 H 0.8965 0.7283 0.1616 0.040 Uiso 1 1 calc R . . C11 C 0.7296(2) 0.6175(2) 0.15705(17) 0.0294(5) Uani 1 1 d . . . H11 H 0.7090 0.5533 0.1032 0.035 Uiso 1 1 calc R . . C12 C 0.6491(2) 0.6077(2) 0.20141(16) 0.0233(4) Uani 1 1 d . . . H12 H 0.5734 0.5362 0.1779 0.028 Uiso 1 1 calc R . . C13 C 0.64680(17) 0.80680(17) 0.44525(14) 0.0167(4) Uani 1 1 d . . . C14 C 0.73471(19) 0.81439(19) 0.51718(15) 0.0226(4) Uani 1 1 d . . . H14 H 0.7516 0.7542 0.5074 0.027 Uiso 1 1 calc R . . C15 C 0.7977(2) 0.9103(2) 0.60343(16) 0.0293(5) Uani 1 1 d . . . H15 H 0.8564 0.9145 0.6526 0.035 Uiso 1 1 calc R . . C16 C 0.7750(2) 0.9989(2) 0.61750(17) 0.0328(5) Uani 1 1 d . . . H16 H 0.8181 1.0640 0.6764 0.039 Uiso 1 1 calc R . . C17 C 0.6894(2) 0.9934(2) 0.54595(17) 0.0314(5) Uani 1 1 d . . . H17 H 0.6751 1.0554 0.5554 0.038 Uiso 1 1 calc R . . C18 C 0.6245(2) 0.89689(19) 0.46019(16) 0.0237(4) Uani 1 1 d . . . H18 H 0.5649 0.8925 0.4117 0.028 Uiso 1 1 calc R . . C19 C 0.28366(18) 0.78982(17) 0.10487(14) 0.0172(4) Uani 1 1 d . . . C21 C 0.1920(2) 0.8658(2) 0.02447(17) 0.0295(5) Uani 1 1 d . . . H21 H 0.1978 0.9228 -0.0018 0.035 Uiso 1 1 calc R . . C22 C 0.0803(2) 0.7802(2) 0.01598(16) 0.0274(5) Uani 1 1 d . . . H22 H 0.0109 0.7782 -0.0158 0.033 Uiso 1 1 calc R . . C23 C 0.0712(2) 0.6974(2) 0.05456(17) 0.0286(5) Uani 1 1 d . . . H23 H -0.0046 0.6382 0.0506 0.034 Uiso 1 1 calc R . . C24 C 0.17419(19) 0.7017(2) 0.09928(16) 0.0234(4) Uani 1 1 d . . . H24 H 0.1697 0.6450 0.1257 0.028 Uiso 1 1 calc R . . C25 C 0.52022(19) 0.94642(18) 0.24563(14) 0.0193(4) Uani 1 1 d . . . C26 C 0.6422(2) 0.9975(2) 0.26929(17) 0.0349(6) Uani 1 1 d . . . H26 H 0.6722 0.9579 0.2358 0.042 Uiso 1 1 calc R . . C27 C 0.7207(3) 1.1068(3) 0.34200(19) 0.0535(9) Uani 1 1 d . . . H27 H 0.8044 1.1425 0.3570 0.064 Uiso 1 1 calc R . . C28 C 0.6792(3) 1.1641(2) 0.39258(18) 0.0468(8) Uani 1 1 d . . . H28 H 0.7340 1.2385 0.4428 0.056 Uiso 1 1 calc R . . C29 C 0.5585(3) 1.1136(2) 0.37040(18) 0.0385(6) Uani 1 1 d . . . H29 H 0.5295 1.1529 0.4054 0.046 Uiso 1 1 calc R . . C30 C 0.4784(2) 1.0047(2) 0.29656(16) 0.0279(5) Uani 1 1 d . . . H30 H 0.3947 0.9702 0.2810 0.034 Uiso 1 1 calc R . . C31 C 0.48480(18) 0.78718(17) 0.07143(14) 0.0175(4) Uani 1 1 d . . . C32 C 0.5083(2) 0.8642(2) 0.02386(16) 0.0256(5) Uani 1 1 d . . . H32 H 0.4912 0.9240 0.0385 0.031 Uiso 1 1 calc R . . C33 C 0.5564(2) 0.8534(2) -0.04475(18) 0.0341(6) Uani 1 1 d . . . H33 H 0.5704 0.9046 -0.0784 0.041 Uiso 1 1 calc R . . C34 C 0.5844(2) 0.7686(2) -0.06495(17) 0.0330(5) Uani 1 1 d . . . H34 H 0.6179 0.7621 -0.1120 0.040 Uiso 1 1 calc R . . C35 C 0.5637(2) 0.6934(2) -0.01666(16) 0.0286(5) Uani 1 1 d . . . H35 H 0.5840 0.6359 -0.0297 0.034 Uiso 1 1 calc R . . C36 C 0.51290(19) 0.70196(19) 0.05119(15) 0.0220(4) Uani 1 1 d . . . H36 H 0.4974 0.6495 0.0837 0.026 Uiso 1 1 calc R . . C37 C -0.03954(17) 0.36115(17) 0.23485(14) 0.0161(4) Uani 1 1 d . . . C39 C -0.2371(2) 0.3049(2) 0.21145(18) 0.0308(5) Uani 1 1 d . . . H39 H -0.3088 0.2610 0.2217 0.037 Uiso 1 1 calc R . . C40 C -0.2346(2) 0.3716(2) 0.15731(17) 0.0267(5) Uani 1 1 d . . . H40 H -0.3031 0.3741 0.1312 0.032 Uiso 1 1 calc R . . C41 C -0.1313(2) 0.4343(2) 0.14189(18) 0.0295(5) Uani 1 1 d . . . H41 H -0.1276 0.4810 0.1050 0.035 Uiso 1 1 calc R . . C42 C -0.0320(2) 0.42909(19) 0.18064(16) 0.0230(4) Uani 1 1 d . . . H42 H 0.0397 0.4715 0.1700 0.028 Uiso 1 1 calc R . . C43 C 0.07710(17) 0.34573(19) 0.39904(14) 0.0187(4) Uani 1 1 d . . . C44 C 0.1028(2) 0.4496(2) 0.46480(16) 0.0292(5) Uani 1 1 d . . . H44 H 0.1269 0.5177 0.4496 0.035 Uiso 1 1 calc R . . C45 C 0.0934(2) 0.4539(3) 0.55205(17) 0.0387(6) Uani 1 1 d . . . H45 H 0.1093 0.5243 0.5958 0.046 Uiso 1 1 calc R . . C46 C 0.0612(2) 0.3565(3) 0.57568(18) 0.0413(7) Uani 1 1 d . . . H46 H 0.0555 0.3596 0.6358 0.050 Uiso 1 1 calc R . . C47 C 0.0375(2) 0.2551(3) 0.51158(18) 0.0388(6) Uani 1 1 d . . . H47 H 0.0151 0.1877 0.5278 0.047 Uiso 1 1 calc R . . C48 C 0.0458(2) 0.2487(2) 0.42333(16) 0.0244(5) Uani 1 1 d . . . H48 H 0.0299 0.1780 0.3800 0.029 Uiso 1 1 calc R . . C49 C 0.03336(19) 0.19499(18) 0.21501(14) 0.0184(4) Uani 1 1 d . . . C50 C -0.0818(2) 0.10290(19) 0.19428(16) 0.0244(4) Uani 1 1 d . . . H50 H -0.1353 0.1180 0.2165 0.029 Uiso 1 1 calc R . . C51 C -0.1188(2) -0.0106(2) 0.14151(17) 0.0325(5) Uani 1 1 d . . . H51 H -0.1979 -0.0733 0.1272 0.039 Uiso 1 1 calc R . . C52 C -0.0413(3) -0.0337(2) 0.10930(17) 0.0360(6) Uani 1 1 d . . . H52 H -0.0672 -0.1121 0.0733 0.043 Uiso 1 1 calc R . . C53 C 0.0731(3) 0.0568(2) 0.12948(18) 0.0352(6) Uani 1 1 d . . . H53 H 0.1263 0.0408 0.1076 0.042 Uiso 1 1 calc R . . C54 C 0.1111(2) 0.1722(2) 0.18204(16) 0.0252(5) Uani 1 1 d . . . H54 H 0.1897 0.2349 0.1953 0.030 Uiso 1 1 calc R . . 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 Cu1 0.01372(12) 0.01459(11) 0.01620(11) 0.00593(9) 0.00348(9) 0.00814(10) Cu2 0.01378(12) 0.01657(12) 0.02095(12) 0.00699(10) 0.00671(10) 0.00824(10) I1 0.01598(7) 0.01533(6) 0.01606(6) 0.00250(5) 0.00572(5) 0.00638(5) I2 0.02246(7) 0.01638(7) 0.02305(7) 0.00258(5) 0.01038(6) 0.01056(6) P1 0.0119(2) 0.0129(2) 0.0158(2) 0.00544(18) 0.00312(19) 0.00639(19) P2 0.0131(2) 0.0141(2) 0.0168(2) 0.00632(19) 0.00453(19) 0.00786(19) P3 0.0129(2) 0.0147(2) 0.0157(2) 0.00521(19) 0.00477(19) 0.00773(19) N1 0.0144(8) 0.0166(8) 0.0180(8) 0.0072(7) 0.0045(7) 0.0077(7) N20 0.0254(10) 0.0266(10) 0.0365(11) 0.0189(9) 0.0105(9) 0.0155(8) N38 0.0222(10) 0.0347(11) 0.0354(11) 0.0196(9) 0.0088(9) 0.0147(9) C2 0.0172(10) 0.0206(10) 0.0263(11) 0.0131(9) 0.0066(9) 0.0078(8) C3 0.0252(12) 0.0212(11) 0.0351(12) 0.0177(10) 0.0094(10) 0.0125(9) C4 0.0239(11) 0.0290(12) 0.0387(13) 0.0199(10) 0.0105(10) 0.0193(10) C5 0.0158(10) 0.0210(10) 0.0287(11) 0.0127(9) 0.0075(8) 0.0101(8) C6 0.0160(9) 0.0150(9) 0.0169(9) 0.0057(7) 0.0038(8) 0.0084(8) C7 0.0153(10) 0.0217(10) 0.0205(10) 0.0116(8) 0.0069(8) 0.0114(8) C8 0.0191(11) 0.0241(11) 0.0255(11) 0.0126(9) 0.0078(9) 0.0077(9) C9 0.0202(12) 0.0372(13) 0.0420(14) 0.0229(12) 0.0153(11) 0.0107(10) C10 0.0334(14) 0.0491(15) 0.0449(15) 0.0317(13) 0.0274(12) 0.0297(13) C11 0.0420(14) 0.0359(13) 0.0329(12) 0.0202(11) 0.0228(11) 0.0304(12) C12 0.0236(11) 0.0238(11) 0.0274(11) 0.0121(9) 0.0104(9) 0.0149(9) C13 0.0139(9) 0.0143(9) 0.0167(9) 0.0057(7) 0.0041(8) 0.0046(8) C14 0.0176(10) 0.0195(10) 0.0232(11) 0.0093(8) 0.0024(8) 0.0060(8) C15 0.0199(11) 0.0272(12) 0.0219(11) 0.0072(9) -0.0019(9) 0.0037(9) C16 0.0273(13) 0.0260(12) 0.0216(11) -0.0021(9) 0.0019(10) 0.0051(10) C17 0.0307(13) 0.0213(11) 0.0311(12) -0.0005(9) 0.0055(10) 0.0129(10) C18 0.0219(11) 0.0208(10) 0.0226(11) 0.0036(8) 0.0040(9) 0.0110(9) C19 0.0162(10) 0.0179(9) 0.0176(9) 0.0062(8) 0.0040(8) 0.0105(8) C21 0.0316(13) 0.0282(12) 0.0346(13) 0.0174(10) 0.0087(10) 0.0194(10) C22 0.0221(11) 0.0350(13) 0.0267(11) 0.0108(10) 0.0031(9) 0.0193(10) C23 0.0169(11) 0.0353(13) 0.0347(13) 0.0183(10) 0.0086(9) 0.0130(10) C24 0.0192(11) 0.0263(11) 0.0280(11) 0.0166(9) 0.0081(9) 0.0121(9) C25 0.0198(10) 0.0162(9) 0.0189(10) 0.0078(8) 0.0075(8) 0.0067(8) C26 0.0183(11) 0.0394(14) 0.0227(11) -0.0011(10) 0.0090(9) 0.0029(10) C27 0.0242(14) 0.0540(18) 0.0301(14) -0.0024(13) 0.0131(11) -0.0102(13) C28 0.0532(18) 0.0216(12) 0.0253(13) -0.0008(10) 0.0168(12) -0.0061(12) C29 0.0565(18) 0.0229(12) 0.0306(13) 0.0046(10) 0.0164(12) 0.0196(12) C30 0.0313(13) 0.0236(11) 0.0276(12) 0.0061(9) 0.0096(10) 0.0159(10) C31 0.0147(9) 0.0174(9) 0.0164(9) 0.0044(8) 0.0039(8) 0.0072(8) C32 0.0265(12) 0.0249(11) 0.0275(11) 0.0131(9) 0.0123(9) 0.0129(10) C33 0.0299(13) 0.0366(14) 0.0328(13) 0.0186(11) 0.0155(11) 0.0115(11) C34 0.0220(12) 0.0395(14) 0.0253(12) 0.0064(10) 0.0119(10) 0.0088(10) C35 0.0227(11) 0.0273(12) 0.0283(12) -0.0003(9) 0.0093(9) 0.0128(10) C36 0.0200(10) 0.0214(10) 0.0217(10) 0.0054(8) 0.0065(8) 0.0107(9) C37 0.0122(9) 0.0151(9) 0.0163(9) 0.0022(7) 0.0021(7) 0.0068(8) C39 0.0193(11) 0.0362(13) 0.0343(13) 0.0171(11) 0.0088(10) 0.0118(10) C40 0.0205(11) 0.0277(11) 0.0302(12) 0.0094(9) 0.0030(9) 0.0150(9) C41 0.0282(12) 0.0271(12) 0.0381(13) 0.0192(10) 0.0083(10) 0.0171(10) C42 0.0195(11) 0.0214(10) 0.0290(11) 0.0127(9) 0.0083(9) 0.0105(9) C43 0.0102(9) 0.0283(11) 0.0174(9) 0.0079(8) 0.0031(7) 0.0112(8) C44 0.0281(12) 0.0362(13) 0.0234(11) 0.0065(10) 0.0070(9) 0.0205(11) C45 0.0372(14) 0.0645(18) 0.0197(11) 0.0062(12) 0.0079(10) 0.0365(14) C46 0.0319(14) 0.081(2) 0.0215(12) 0.0230(13) 0.0137(11) 0.0350(15) C47 0.0296(13) 0.0613(18) 0.0309(13) 0.0301(13) 0.0105(11) 0.0230(13) C48 0.0207(11) 0.0320(12) 0.0210(10) 0.0133(9) 0.0052(9) 0.0141(10) C49 0.0230(11) 0.0174(9) 0.0160(9) 0.0074(8) 0.0065(8) 0.0115(8) C50 0.0242(11) 0.0189(10) 0.0270(11) 0.0093(9) 0.0085(9) 0.0095(9) C51 0.0356(14) 0.0181(11) 0.0309(13) 0.0091(9) 0.0062(11) 0.0076(10) C52 0.0604(18) 0.0191(11) 0.0266(12) 0.0068(9) 0.0137(12) 0.0217(12) C53 0.0576(17) 0.0309(13) 0.0361(13) 0.0153(11) 0.0272(13) 0.0323(13) C54 0.0328(12) 0.0235(11) 0.0266(11) 0.0120(9) 0.0135(10) 0.0182(10)