_symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _cell_length_a 10.511(3) _cell_length_b 14.630(4) _cell_length_c 16.892(4) _cell_angle_alpha 80.597(4) _cell_angle_beta 84.627(4) _cell_angle_gamma 78.583(5) _cell_volume 2506.9(12) _cell_formula_units_Z 2 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _refine_ls_number_reflns 8842 _refine_ls_number_parameters 631 _refine_ls_goodness_of_fit_ref 1.023 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 Ni1 Ni 0.48351(4) 1.17838(3) 0.33347(3) 0.03449(16) Uani 1 1 d . . . Co1 Co 0.86855(5) 0.79254(3) 0.34100(3) 0.03498(16) Uani 1 1 d . . . Fe1 Fe 0.24997(7) 1.39046(5) 0.01101(4) 0.0614(2) Uani 1 1 d . . . N1 N 0.6506(3) 1.1601(2) 0.37543(18) 0.0395(8) Uani 1 1 d . . . N2 N 0.4747(3) 1.0505(2) 0.37642(18) 0.0370(7) Uani 1 1 d . . . N3 N 0.3192(3) 1.1968(2) 0.2872(2) 0.0406(8) Uani 1 1 d . . . N4 N 0.4889(3) 1.3077(2) 0.2958(2) 0.0428(8) Uani 1 1 d . . . C1 C 0.7120(4) 1.2294(3) 0.3917(2) 0.0432(10) Uani 1 1 d . . . C2 C 0.8352(4) 1.1876(3) 0.4231(3) 0.0524(11) Uani 1 1 d . . . H2 H 0.8938 1.2194 0.4399 0.063 Uiso 1 1 calc R . . C3 C 0.8510(4) 1.0947(3) 0.4241(2) 0.0450(10) Uani 1 1 d . . . H3 H 0.9234 1.0501 0.4404 0.054 Uiso 1 1 calc R . . C4 C 0.7349(4) 1.0762(3) 0.3951(2) 0.0378(9) Uani 1 1 d . . . C5 C 0.7045(4) 0.9865(3) 0.3997(2) 0.0374(9) Uani 1 1 d . . . C6 C 0.5741(4) 0.9763(3) 0.4001(2) 0.0347(8) Uani 1 1 d . . . C7 C 0.5227(4) 0.8919(3) 0.4252(2) 0.0411(9) Uani 1 1 d . . . H7 H 0.5702 0.8321 0.4413 0.049 Uiso 1 1 calc R . . C8 C 0.3936(4) 0.9149(3) 0.4213(2) 0.0429(10) Uani 1 1 d . . . H8 H 0.3345 0.8749 0.4377 0.052 Uiso 1 1 calc R . . C9 C 0.3630(4) 1.0118(3) 0.3876(2) 0.0388(9) Uani 1 1 d . . . C10 C 0.2472(4) 1.0555(3) 0.3590(3) 0.0470(10) Uani 1 1 d . . . H10 H 0.1754 1.0273 0.3758 0.056 Uiso 1 1 calc R . . C11 C 0.2285(4) 1.1390(3) 0.3065(3) 0.0488(10) Uani 1 1 d . . . C12 C 0.1220(4) 1.1721(3) 0.2553(3) 0.0611(13) Uani 1 1 d . . . H12 H 0.0468 1.1470 0.2576 0.073 Uiso 1 1 calc R . . C13 C 0.1509(4) 1.2453(3) 0.2041(3) 0.0551(11) Uani 1 1 d . . . H13 H 0.1014 1.2786 0.1622 0.066 Uiso 1 1 calc R . . C14 C 0.2710(4) 1.2641(3) 0.2245(3) 0.0444(10) Uani 1 1 d . . . C15 C 0.3234(4) 1.3454(3) 0.1951(3) 0.0462(10) Uani 1 1 d . . . C16 C 0.4183(4) 1.3684(3) 0.2373(3) 0.0454(10) Uani 1 1 d . . . C17 C 0.4463(5) 1.4621(3) 0.2319(3) 0.0612(13) Uani 1 1 d . . . H17 H 0.4109 1.5155 0.1974 0.073 Uiso 1 1 calc R . . C18 C 0.5341(5) 1.4567(3) 0.2868(3) 0.0607(12) Uani 1 1 d . . . H18 H 0.5690 1.5066 0.2978 0.073 Uiso 1 1 calc R . . C19 C 0.5637(4) 1.3616(3) 0.3247(3) 0.0467(10) Uani 1 1 d . . . C20 C 0.6650(4) 1.3246(3) 0.3722(2) 0.0470(10) Uani 1 1 d . . . H20 H 0.7049 1.3662 0.3928 0.056 Uiso 1 1 calc R . . C21 C 0.8133(4) 0.9043(3) 0.4096(2) 0.0395(9) Uani 1 1 d . . . C22 C 0.9382(4) 0.9048(3) 0.3680(2) 0.0436(10) Uani 1 1 d . . . H22 H 0.9627 0.9567 0.3290 0.052 Uiso 1 1 calc R . . C23 C 1.0229(4) 0.8173(3) 0.3950(3) 0.0516(11) Uani 1 1 d . . . H23 H 1.1152 0.7994 0.3785 0.062 Uiso 1 1 calc R . . C24 C 0.9485(4) 0.7629(3) 0.4513(3) 0.0526(11) Uani 1 1 d . . . H24 H 0.9805 0.6997 0.4798 0.063 Uiso 1 1 calc R . . C25 C 0.8222(4) 0.8152(3) 0.4608(2) 0.0447(10) Uani 1 1 d . . . H25 H 0.7509 0.7936 0.4958 0.054 Uiso 1 1 calc R . . C26 C 0.7900(4) 0.8027(3) 0.2360(2) 0.0375(9) Uani 1 1 d . . . C27 C 0.9262(4) 0.7575(3) 0.2333(2) 0.0365(8) Uani 1 1 d . . . C28 C 0.8955(4) 0.6773(3) 0.2898(2) 0.0370(8) Uani 1 1 d . . . C29 C 0.7585(4) 0.7224(3) 0.2930(2) 0.0365(8) Uani 1 1 d . . . C30 C 0.7116(4) 0.8833(3) 0.1878(2) 0.0405(9) Uani 1 1 d . . . C31 C 0.7588(5) 0.9140(3) 0.1097(3) 0.0586(12) Uani 1 1 d . . . H31 H 0.8404 0.8859 0.0902 0.070 Uiso 1 1 calc R . . C32 C 0.6832(6) 0.9865(4) 0.0617(3) 0.0821(17) Uani 1 1 d . . . H32 H 0.7139 1.0059 0.0094 0.099 Uiso 1 1 calc R . . C33 C 0.5643(6) 1.0297(4) 0.0899(3) 0.0829(17) Uani 1 1 d . . . H33 H 0.5155 1.0789 0.0572 0.099 Uiso 1 1 calc R . . C34 C 0.5162(5) 1.0007(3) 0.1670(3) 0.0635(13) Uani 1 1 d . . . H34 H 0.4349 1.0295 0.1863 0.076 Uiso 1 1 calc R . . C35 C 0.5902(4) 0.9289(3) 0.2142(2) 0.0478(10) Uani 1 1 d . . . H35 H 0.5580 0.9098 0.2662 0.057 Uiso 1 1 calc R . . C36 C 1.0486(4) 0.7793(3) 0.1905(2) 0.0443(10) Uani 1 1 d . . . C37 C 1.0721(5) 0.8706(3) 0.1769(3) 0.0626(13) Uani 1 1 d . . . H37 H 1.0076 0.9192 0.1920 0.075 Uiso 1 1 calc R . . C38 C 1.1897(5) 0.8913(4) 0.1414(3) 0.0812(17) Uani 1 1 d . . . H38 H 1.2040 0.9529 0.1331 0.097 Uiso 1 1 calc R . . C39 C 1.2848(5) 0.8193(4) 0.1186(4) 0.0844(18) Uani 1 1 d . . . H39 H 1.3651 0.8318 0.0966 0.101 Uiso 1 1 calc R . . C40 C 1.2610(5) 0.7299(4) 0.1283(3) 0.0758(16) Uani 1 1 d . . . H40 H 1.3239 0.6822 0.1102 0.091 Uiso 1 1 calc R . . C41 C 1.1436(4) 0.7089(3) 0.1648(3) 0.0582(12) Uani 1 1 d . . . H41 H 1.1293 0.6473 0.1719 0.070 Uiso 1 1 calc R . . C42 C 0.9675(4) 0.5812(3) 0.3179(2) 0.0433(10) Uani 1 1 d . . . C43 C 1.0923(5) 0.5671(3) 0.3449(3) 0.0627(13) Uani 1 1 d . . . H43 H 1.1296 0.6187 0.3486 0.075 Uiso 1 1 calc R . . C44 C 1.1609(5) 0.4766(4) 0.3662(3) 0.0717(15) Uani 1 1 d . . . H44 H 1.2439 0.4677 0.3845 0.086 Uiso 1 1 calc R . . C45 C 1.1072(6) 0.4004(4) 0.3605(3) 0.0758(17) Uani 1 1 d . . . H45 H 1.1530 0.3397 0.3759 0.091 Uiso 1 1 calc R . . C46 C 0.9832(6) 0.4133(3) 0.3315(3) 0.0746(16) Uani 1 1 d . . . H46 H 0.9479 0.3614 0.3257 0.090 Uiso 1 1 calc R . . C47 C 0.9138(4) 0.5035(3) 0.3117(3) 0.0579(12) Uani 1 1 d . . . H47 H 0.8305 0.5123 0.2940 0.069 Uiso 1 1 calc R . . C48 C 0.6394(4) 0.6916(3) 0.3323(2) 0.0381(9) Uani 1 1 d . . . C49 C 0.6395(4) 0.6401(3) 0.4084(2) 0.0483(10) Uani 1 1 d . . . H49 H 0.7170 0.6209 0.4340 0.058 Uiso 1 1 calc R . . C50 C 0.5262(5) 0.6167(3) 0.4472(3) 0.0610(13) Uani 1 1 d . . . H50 H 0.5279 0.5829 0.4989 0.073 Uiso 1 1 calc R . . C51 C 0.4110(5) 0.6429(4) 0.4101(3) 0.0643(14) Uani 1 1 d . . . H51 H 0.3345 0.6291 0.4373 0.077 Uiso 1 1 calc R . . C52 C 0.4091(4) 0.6895(3) 0.3327(3) 0.0568(12) Uani 1 1 d . . . H52 H 0.3322 0.7042 0.3064 0.068 Uiso 1 1 calc R . . C53 C 0.5222(4) 0.7149(3) 0.2938(3) 0.0472(10) Uani 1 1 d . . . H53 H 0.5202 0.7476 0.2417 0.057 Uiso 1 1 calc R . . C54 C 0.2761(4) 1.4127(3) 0.1254(3) 0.0489(10) Uani 1 1 d . . . C55 C 0.1464(4) 1.4539(3) 0.1036(3) 0.0545(11) Uani 1 1 d . . . H55 H 0.0665 1.4373 0.1319 0.065 Uiso 1 1 calc R . . C56 C 0.1528(5) 1.5207(3) 0.0316(3) 0.0646(13) Uani 1 1 d . . . H56 H 0.0785 1.5585 0.0030 0.077 Uiso 1 1 calc R . . C57 C 0.2830(5) 1.5225(4) 0.0096(3) 0.0776(16) Uani 1 1 d . . . H57 H 0.3161 1.5621 -0.0372 0.093 Uiso 1 1 calc R . . C58 C 0.3602(5) 1.4577(4) 0.0659(3) 0.0705(15) Uani 1 1 d . . . H58 H 0.4554 1.4450 0.0643 0.085 Uiso 1 1 calc R . . C59 C 0.2805(8) 1.2491(4) 0.0093(4) 0.097(2) Uani 1 1 d . . . H59 H 0.2956 1.1998 0.0560 0.116 Uiso 1 1 calc R . . C60 C 0.1577(7) 1.2917(5) -0.0211(4) 0.0901(19) Uani 1 1 d . . . H60 H 0.0730 1.2776 0.0011 0.108 Uiso 1 1 calc R . . C61 C 0.1800(8) 1.3596(5) -0.0887(4) 0.100(2) Uani 1 1 d . . . H61 H 0.1130 1.4008 -0.1213 0.120 Uiso 1 1 calc R . . C62 C 0.3151(9) 1.3574(6) -0.1010(4) 0.118(3) Uani 1 1 d . . . H62 H 0.3583 1.3965 -0.1437 0.142 Uiso 1 1 calc R . . C63 C 0.3769(7) 1.2893(6) -0.0400(5) 0.114(3) Uani 1 1 d . . . H63 H 0.4707 1.2728 -0.0334 0.137 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 Ni1 0.0329(3) 0.0357(3) 0.0381(3) -0.0087(2) 0.0005(2) -0.0129(2) Co1 0.0319(3) 0.0373(3) 0.0347(3) 0.0002(2) -0.0046(2) -0.0074(2) Fe1 0.0507(4) 0.0686(5) 0.0557(4) -0.0042(3) 0.0024(3) 0.0043(3) N1 0.0426(19) 0.0419(19) 0.0393(17) -0.0093(14) -0.0027(14) -0.0175(15) N2 0.0344(17) 0.0398(19) 0.0412(18) -0.0106(14) 0.0047(14) -0.0170(15) N3 0.0308(17) 0.0434(19) 0.050(2) -0.0102(16) 0.0004(14) -0.0120(14) N4 0.0424(19) 0.0378(19) 0.052(2) -0.0103(15) -0.0046(16) -0.0123(15) C1 0.049(2) 0.048(3) 0.040(2) -0.0069(18) -0.0070(18) -0.024(2) C2 0.056(3) 0.060(3) 0.051(3) -0.008(2) -0.012(2) -0.030(2) C3 0.043(2) 0.051(3) 0.043(2) 0.0003(19) -0.0100(18) -0.0167(19) C4 0.037(2) 0.045(2) 0.034(2) -0.0059(17) -0.0043(16) -0.0135(18) C5 0.039(2) 0.047(2) 0.0290(19) -0.0090(16) 0.0007(16) -0.0131(18) C6 0.040(2) 0.041(2) 0.0269(18) -0.0100(16) 0.0002(15) -0.0131(17) C7 0.043(2) 0.039(2) 0.044(2) -0.0093(18) 0.0039(18) -0.0135(18) C8 0.046(2) 0.047(2) 0.038(2) -0.0030(18) 0.0058(18) -0.0196(19) C9 0.037(2) 0.042(2) 0.041(2) -0.0137(17) 0.0093(17) -0.0162(18) C10 0.034(2) 0.051(3) 0.059(3) -0.007(2) 0.0081(19) -0.0182(19) C11 0.036(2) 0.053(3) 0.061(3) -0.012(2) 0.002(2) -0.017(2) C12 0.038(2) 0.066(3) 0.083(3) -0.003(3) -0.011(2) -0.021(2) C13 0.044(3) 0.064(3) 0.058(3) 0.001(2) -0.018(2) -0.015(2) C14 0.031(2) 0.049(2) 0.054(2) -0.007(2) 0.0020(18) -0.0117(18) C15 0.038(2) 0.048(3) 0.052(2) -0.005(2) -0.0046(19) -0.0052(19) C16 0.041(2) 0.037(2) 0.058(3) -0.0076(19) -0.0002(19) -0.0087(18) C17 0.053(3) 0.041(3) 0.088(4) -0.006(2) -0.007(3) -0.009(2) C18 0.060(3) 0.042(3) 0.084(3) -0.012(2) -0.008(3) -0.017(2) C19 0.047(2) 0.038(2) 0.061(3) -0.014(2) -0.003(2) -0.0136(19) C20 0.054(3) 0.044(2) 0.051(2) -0.013(2) -0.008(2) -0.021(2) C21 0.042(2) 0.045(2) 0.035(2) -0.0059(17) -0.0070(17) -0.0117(18) C22 0.038(2) 0.046(2) 0.051(2) -0.0071(19) -0.0079(18) -0.0159(18) C23 0.040(2) 0.057(3) 0.060(3) -0.010(2) -0.022(2) -0.006(2) C24 0.054(3) 0.055(3) 0.047(2) 0.004(2) -0.022(2) -0.008(2) C25 0.055(3) 0.049(2) 0.032(2) -0.0009(18) -0.0075(18) -0.015(2) C26 0.036(2) 0.040(2) 0.036(2) -0.0029(17) -0.0024(16) -0.0092(17) C27 0.042(2) 0.035(2) 0.0296(19) 0.0006(15) -0.0018(16) -0.0034(16) C28 0.039(2) 0.038(2) 0.0329(19) 0.0002(16) -0.0043(16) -0.0079(17) C29 0.036(2) 0.036(2) 0.037(2) -0.0034(16) -0.0042(16) -0.0093(16) C30 0.048(2) 0.037(2) 0.036(2) -0.0035(17) -0.0053(17) -0.0068(18) C31 0.063(3) 0.059(3) 0.046(3) 0.005(2) -0.002(2) -0.001(2) C32 0.099(5) 0.082(4) 0.047(3) 0.022(3) 0.002(3) 0.000(3) C33 0.093(4) 0.063(4) 0.076(4) 0.014(3) -0.026(3) 0.016(3) C34 0.056(3) 0.061(3) 0.065(3) -0.006(2) -0.014(2) 0.011(2) C35 0.051(3) 0.049(3) 0.042(2) -0.0097(19) -0.0058(19) -0.002(2) C36 0.044(2) 0.047(2) 0.038(2) 0.0029(18) 0.0013(18) -0.0079(19) C37 0.061(3) 0.048(3) 0.071(3) 0.000(2) 0.024(2) -0.012(2) C38 0.081(4) 0.064(4) 0.092(4) 0.001(3) 0.035(3) -0.027(3) C39 0.058(3) 0.090(4) 0.091(4) 0.012(3) 0.031(3) -0.015(3) C40 0.055(3) 0.070(4) 0.084(4) 0.003(3) 0.028(3) 0.007(3) C41 0.056(3) 0.050(3) 0.060(3) 0.001(2) 0.008(2) -0.005(2) C42 0.041(2) 0.038(2) 0.044(2) 0.0036(17) 0.0056(18) -0.0026(18) C43 0.052(3) 0.053(3) 0.077(3) 0.001(2) -0.010(2) -0.002(2) C44 0.059(3) 0.073(4) 0.068(3) 0.005(3) -0.014(3) 0.017(3) C45 0.085(4) 0.043(3) 0.073(3) 0.013(3) 0.021(3) 0.021(3) C46 0.080(4) 0.033(3) 0.101(4) -0.002(3) 0.029(3) -0.009(2) C47 0.047(3) 0.046(3) 0.075(3) -0.006(2) 0.011(2) -0.006(2) C48 0.037(2) 0.034(2) 0.047(2) -0.0108(17) 0.0001(17) -0.0121(17) C49 0.052(3) 0.050(3) 0.044(2) -0.0031(19) -0.0011(19) -0.016(2) C50 0.076(4) 0.055(3) 0.056(3) -0.005(2) 0.008(2) -0.032(3) C51 0.050(3) 0.065(3) 0.086(4) -0.024(3) 0.022(3) -0.030(2) C52 0.036(2) 0.060(3) 0.076(3) -0.016(3) -0.001(2) -0.011(2) C53 0.042(2) 0.044(2) 0.058(3) -0.012(2) -0.002(2) -0.0096(19) C54 0.040(2) 0.048(3) 0.058(3) -0.004(2) -0.005(2) -0.0071(19) C55 0.045(3) 0.051(3) 0.065(3) -0.013(2) 0.001(2) 0.000(2) C56 0.060(3) 0.049(3) 0.077(3) 0.004(2) -0.015(3) 0.004(2) C57 0.066(4) 0.076(4) 0.081(4) 0.025(3) -0.008(3) -0.018(3) C58 0.045(3) 0.073(4) 0.085(4) 0.018(3) 0.000(2) -0.017(2) C59 0.130(6) 0.063(4) 0.086(4) -0.028(3) -0.008(4) 0.025(4) C60 0.088(5) 0.083(5) 0.103(5) -0.044(4) -0.005(4) 0.001(4) C61 0.113(6) 0.109(6) 0.073(4) -0.029(4) -0.023(4) 0.016(4) C62 0.127(7) 0.144(7) 0.065(4) -0.019(4) 0.027(4) 0.006(5) C63 0.078(5) 0.148(7) 0.102(5) -0.051(5) 0.014(4) 0.031(5)