_symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1 ' _cell_length_a 9.3693(7) _cell_length_b 10.5850(8) _cell_length_c 14.8420(10) _cell_angle_alpha 82.895(3) _cell_angle_beta 82.387(3) _cell_angle_gamma 79.554(4) _cell_volume 1427.27(18) _cell_formula_units_Z 1 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device 'Area' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_ambient_temperature 120 _diffrn_reflns_number 8313 _refine_ls_number_reflns 8313 _refine_ls_number_parameters 262 _refine_ls_goodness_of_fit_ref 1.0000 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.84012(3) -0.06453(2) 0.696107(15) 0.0192 1.0000 Uani . . . . . . P1 P 0.89490(5) -0.01166(4) 0.54281(3) 0.0156 1.0000 Uani . . . . . . P2 P 0.73339(6) -0.24240(5) 0.71562(4) 0.0238 1.0000 Uani . . . . . . P3 P 1.00186(6) -0.08330(5) 0.80075(3) 0.0259 1.0000 Uani . . . . . . N1 N 0.72373(18) 0.11942(15) 0.69633(10) 0.0197 1.0000 Uani . . . . . . C1 C 0.6908(2) 0.16757(18) 0.78122(13) 0.0220 1.0000 Uani . . . . . . C2 C 0.5938(3) 0.1120(2) 0.84805(15) 0.0351 1.0000 Uani . . . . . . C3 C 0.5663(3) 0.1513(3) 0.93545(16) 0.0445 1.0000 Uani . . . . . . C4 C 0.6354(3) 0.2448(3) 0.95978(16) 0.0417 1.0000 Uani . . . . . . C5 C 0.7298(3) 0.3017(2) 0.89440(16) 0.0354 1.0000 Uani . . . . . . C6 C 0.7570(2) 0.2642(2) 0.80684(14) 0.0275 1.0000 Uani . . . . . . C7 C 0.7330(2) 0.20233(18) 0.61808(12) 0.0180 1.0000 Uani . . . . . . C8 C 0.6721(2) 0.33577(18) 0.61167(14) 0.0219 1.0000 Uani . . . . . . C9 C 0.6749(2) 0.41209(19) 0.52952(14) 0.0250 1.0000 Uani . . . . . . C10 C 0.7369(2) 0.36159(19) 0.44800(14) 0.0258 1.0000 Uani . . . . . . C11 C 0.7980(2) 0.23258(19) 0.45215(13) 0.0216 1.0000 Uani . . . . . . C12 C 0.7986(2) 0.15318(18) 0.53468(12) 0.0178 1.0000 Uani . . . . . . C13 C 0.8112(2) -0.09491(18) 0.46730(12) 0.0186 1.0000 Uani . . . . . . C14 C 0.6755(2) -0.0426(2) 0.43888(13) 0.0227 1.0000 Uani . . . . . . C15 C 0.6051(2) -0.1130(2) 0.39073(14) 0.0295 1.0000 Uani . . . . . . C16 C 0.6691(2) -0.2347(2) 0.37020(15) 0.0310 1.0000 Uani . . . . . . C17 C 0.8046(2) -0.2880(2) 0.39736(15) 0.0296 1.0000 Uani . . . . . . C18 C 0.8757(2) -0.21924(19) 0.44601(13) 0.0236 1.0000 Uani . . . . . . C19 C 0.5798(3) -0.2494(2) 0.65452(17) 0.0358 1.0000 Uani . . . . . . C20 C 0.8592(3) -0.3865(2) 0.68317(18) 0.0395 1.0000 Uani . . . . . . C21 C 0.6630(3) -0.2966(3) 0.83159(17) 0.0479 1.0000 Uani . . . . . . C23 C 0.9196(4) -0.0933(4) 0.91907(17) 0.0639 1.0000 Uani . . . . . . C24 C 1.1029(3) 0.0462(3) 0.80125(19) 0.0477 1.0000 Uani . . . . . . C220 C 1.1276(7) -0.2309(5) 0.8142(4) 0.0344(15) 0.566(16) Uiso . . P 1 2 . C221 C 1.1744(9) -0.2044(7) 0.7895(5) 0.036(2) 0.434(16) Uiso . . P 1 1 . H21 H 0.5499 0.0463 0.8334 0.0399 1.0000 Uiso R . . . . . H31 H 0.4982 0.1157 0.9767 0.0533 1.0000 Uiso R . . . . . H41 H 0.6185 0.2692 1.0185 0.0494 1.0000 Uiso R . . . . . H51 H 0.7770 0.3664 0.9091 0.0412 1.0000 Uiso R . . . . . H61 H 0.8224 0.3038 0.7626 0.0340 1.0000 Uiso R . . . . . H81 H 0.6260 0.3739 0.6630 0.0249 1.0000 Uiso R . . . . . H91 H 0.6364 0.4994 0.5285 0.0286 1.0000 Uiso R . . . . . H101 H 0.7376 0.4146 0.3920 0.0333 1.0000 Uiso R . . . . . H111 H 0.8397 0.1976 0.3982 0.0245 1.0000 Uiso R . . . . . H141 H 0.6325 0.0405 0.4523 0.0260 1.0000 Uiso R . . . . . H151 H 0.5134 -0.0776 0.3742 0.0327 1.0000 Uiso R . . . . . H161 H 0.6216 -0.2833 0.3399 0.0376 1.0000 Uiso R . . . . . H171 H 0.8485 -0.3704 0.3836 0.0337 1.0000 Uiso R . . . . . H181 H 0.9679 -0.2559 0.4635 0.0278 1.0000 Uiso R . . . . . H191 H 0.6088 -0.2400 0.5900 0.0555 1.0000 Uiso R . . . . . H192 H 0.5442 -0.3305 0.6701 0.0561 1.0000 Uiso R . . . . . H193 H 0.5027 -0.1804 0.6681 0.0561 1.0000 Uiso R . . . . . H201 H 0.9313 -0.4074 0.7256 0.0552 1.0000 Uiso R . . . . . H202 H 0.8027 -0.4548 0.6871 0.0550 1.0000 Uiso R . . . . . H203 H 0.9055 -0.3737 0.6219 0.0551 1.0000 Uiso R . . . . . H211 H 0.7435 -0.3386 0.8641 0.0689 1.0000 Uiso R . . . . . H212 H 0.5971 -0.3560 0.8313 0.0690 1.0000 Uiso R . . . . . H213 H 0.6132 -0.2251 0.8637 0.0691 1.0000 Uiso R . . . . . H231 H 0.8522 -0.0146 0.9277 0.0868 1.0000 Uiso R . . . . . H232 H 0.9954 -0.1023 0.9577 0.0868 1.0000 Uiso R . . . . . H233 H 0.8707 -0.1655 0.9334 0.0870 1.0000 Uiso R . . . . . H241 H 1.0339 0.1171 0.8225 0.0741 1.0000 Uiso R . . . . . H242 H 1.1762 0.0174 0.8429 0.0740 1.0000 Uiso R . . . . . H243 H 1.1472 0.0691 0.7404 0.0742 1.0000 Uiso R . . . . . H2201 H 1.1899 -0.2287 0.8593 0.0406 0.566(16) Uiso R . P 1 2 . H2202 H 1.0738 -0.2996 0.8317 0.0406 0.566(16) Uiso R . P 1 2 . H2203 H 1.1847 -0.2438 0.7572 0.0406 0.566(16) Uiso R . P 1 2 . H2211 H 1.2316 -0.1990 0.8367 0.0406 0.434(16) Uiso R . P 1 1 . H2212 H 1.1380 -0.2837 0.7998 0.0406 0.434(16) Uiso R . P 1 1 . H2213 H 1.2330 -0.2003 0.7322 0.0406 0.434(16) Uiso R . P 1 1 . 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 0.02548(13) 0.01555(12) 0.01681(11) -0.00171(8) -0.00207(9) -0.00462(9) P1 0.0174(2) 0.0142(2) 0.0158(2) -0.00275(16) -0.00201(17) -0.00352(17) P2 0.0306(3) 0.0194(2) 0.0226(2) 0.00061(19) -0.0023(2) -0.0097(2) P3 0.0343(3) 0.0245(3) 0.0203(2) -0.0017(2) -0.0086(2) -0.0047(2) N1 0.0227(8) 0.0178(8) 0.0184(7) -0.0043(6) 0.0010(6) -0.0035(6) C1 0.0250(10) 0.0198(9) 0.0199(9) -0.0048(7) 0.0005(7) -0.0005(8) C2 0.0459(14) 0.0310(12) 0.0289(11) -0.0081(9) 0.0080(10) -0.0134(10) C3 0.0589(17) 0.0433(15) 0.0280(12) -0.0061(10) 0.0149(11) -0.0123(13) C4 0.0520(16) 0.0470(15) 0.0248(11) -0.0146(10) 0.0018(10) -0.0019(12) C5 0.0368(13) 0.0398(13) 0.0332(12) -0.0177(10) -0.0039(10) -0.0064(10) C6 0.0286(11) 0.0296(11) 0.0255(10) -0.0078(8) -0.0019(8) -0.0059(9) C7 0.0168(9) 0.0176(9) 0.0210(9) -0.0036(7) -0.0040(7) -0.0043(7) C8 0.0220(10) 0.0174(9) 0.0269(10) -0.0059(7) -0.0019(8) -0.0025(7) C9 0.0252(10) 0.0145(9) 0.0358(11) -0.0024(8) -0.0072(8) -0.0018(8) C10 0.0287(11) 0.0208(10) 0.0266(10) 0.0036(8) -0.0070(8) -0.0018(8) C11 0.0220(10) 0.0225(10) 0.0203(9) -0.0007(7) -0.0037(7) -0.0036(8) C12 0.0173(9) 0.0170(9) 0.0195(8) -0.0021(7) -0.0021(7) -0.0041(7) C13 0.0200(9) 0.0199(9) 0.0176(8) -0.0025(7) -0.0011(7) -0.0080(7) C14 0.0208(10) 0.0257(10) 0.0227(9) -0.0069(8) -0.0027(7) -0.0038(8) C15 0.0203(10) 0.0420(13) 0.0301(11) -0.0100(9) -0.0054(8) -0.0096(9) C16 0.0310(12) 0.0384(12) 0.0308(11) -0.0128(9) -0.0035(9) -0.0189(10) C17 0.0344(12) 0.0230(10) 0.0348(11) -0.0121(9) -0.0005(9) -0.0096(9) C18 0.0244(10) 0.0208(9) 0.0273(10) -0.0051(8) -0.0016(8) -0.0077(8) C19 0.0325(12) 0.0353(13) 0.0425(13) 0.0040(10) -0.0096(10) -0.0146(10) C20 0.0467(15) 0.0214(11) 0.0519(15) -0.0015(10) -0.0107(12) -0.0074(10) C21 0.071(2) 0.0465(15) 0.0311(12) 0.0032(11) 0.0035(12) -0.0339(14) C23 0.070(2) 0.110(3) 0.0219(12) 0.0076(14) -0.0120(13) -0.048(2) C24 0.0508(16) 0.0526(17) 0.0476(15) 0.0027(13) -0.0183(13) -0.0255(13)