_symmetry_cell_setting                  trigonal
_symmetry_space_group_name_H-M         'P -3'
 
_cell_length_a                    15.384(5) 
_cell_length_b                    15.384(5) 
_cell_length_c                    11.304(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2317.1(12) 
_cell_formula_units_Z             3 
 
_diffrn_ambient_temperature       143(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_refine_ls_number_reflns          3520 
_refine_ls_number_parameters      196 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0673 
_refine_ls_R_factor_gt            0.0488 
_refine_ls_wR_factor_ref          0.0953 
_refine_ls_wR_factor_gt           0.0876 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       1.017 
_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 
Pd1 Pd 0.0000 0.5000 0.5000 0.02778(13) Uani 1 2 d S . . 
N1 N 0.00305(19) 0.4578(2) 0.3354(2) 0.0280(6) Uani 1 1 d . . . 
N2 N 0.10394(19) 0.63950(19) 0.4582(2) 0.0286(6) Uani 1 1 d . . . 
N3 N 0.1291(2) 0.6169(2) 0.2515(2) 0.0346(7) Uani 1 1 d . . . 
C1 C -0.0502(2) 0.3631(2) 0.2893(3) 0.0302(8) Uani 1 1 d . . . 
C2 C -0.0225(3) 0.3663(3) 0.1661(3) 0.0365(9) Uani 1 1 d . . . 
H2 H -0.0480 0.3110 0.1131 0.044 Uiso 1 1 calc R . . 
C3 C 0.0460(3) 0.4619(3) 0.1409(3) 0.0365(9) Uani 1 1 d . . . 
H3 H 0.0775 0.4869 0.0666 0.044 Uiso 1 1 calc R . . 
C4 C 0.0623(3) 0.5184(3) 0.2462(3) 0.0303(8) Uani 1 1 d . . . 
C5 C 0.1467(2) 0.6701(3) 0.3500(3) 0.0338(8) Uani 1 1 d . . . 
C6 C 0.2193(3) 0.7761(3) 0.3548(3) 0.0397(9) Uani 1 1 d . . . 
H6 H 0.2601 0.8163 0.2914 0.048 Uiso 1 1 calc R . . 
C7 C 0.2184(3) 0.8070(3) 0.4651(3) 0.0393(9) Uani 1 1 d . . . 
H7 H 0.2588 0.8733 0.4945 0.047 Uiso 1 1 calc R . . 
C8 C 0.1449(2) 0.7215(2) 0.5312(3) 0.0306(8) Uani 1 1 d . . . 
C9 C 0.1193(2) 0.7223(2) 0.6495(3) 0.0309(8) Uani 1 1 d . . . 
C10 C 0.1641(2) 0.8218(2) 0.7115(3) 0.0306(8) Uani 1 1 d . . . 
C11 C 0.1162(3) 0.8782(3) 0.7000(3) 0.0378(9) Uani 1 1 d . . . 
C12 C 0.1526(3) 0.9666(3) 0.7644(3) 0.0440(10) Uani 1 1 d . . . 
H12 H 0.1187 1.0038 0.7594 0.053 Uiso 1 1 calc R . . 
C13 C 0.2370(3) 1.0021(3) 0.8357(3) 0.0435(10) Uani 1 1 d . . . 
C14 C 0.2855(3) 0.9469(3) 0.8409(3) 0.0386(9) Uani 1 1 d . . . 
H14 H 0.3447 0.9715 0.8874 0.046 Uiso 1 1 calc R . . 
C15 C 0.2510(3) 0.8571(3) 0.7810(3) 0.0367(9) Uani 1 1 d . . . 
C16 C 0.0260(3) 0.8432(3) 0.6215(4) 0.0471(10) Uani 1 1 d . . . 
H16A H -0.0237 0.7737 0.6413 0.057 Uiso 1 1 calc R . . 
H16B H 0.0463 0.8468 0.5386 0.057 Uiso 1 1 calc R . . 
H16C H -0.0034 0.8862 0.6333 0.057 Uiso 1 1 calc R . . 
C17 C 0.2745(3) 1.0991(3) 0.9046(3) 0.0575(12) Uani 1 1 d . . . 
H17A H 0.2286 1.0881 0.9704 0.069 Uiso 1 1 calc R . . 
H17B H 0.2773 1.1512 0.8522 0.069 Uiso 1 1 calc R . . 
H17C H 0.3417 1.1206 0.9357 0.069 Uiso 1 1 calc R . . 
C18 C 0.3068(3) 0.8006(3) 0.7888(4) 0.0485(10) Uani 1 1 d . . . 
H18A H 0.2665 0.7382 0.8332 0.058 Uiso 1 1 calc R . . 
H18B H 0.3708 0.8419 0.8294 0.058 Uiso 1 1 calc R . . 
H18C H 0.3193 0.7846 0.7089 0.058 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 
Pd1 0.0265(2) 0.0269(2) 0.0266(2) 0.00020(15) 0.00070(16) 0.01081(17) 
N1 0.0288(16) 0.0262(15) 0.0252(15) -0.0001(12) -0.0012(12) 0.0108(13) 
N2 0.0282(15) 0.0271(15) 0.0247(15) 0.0003(12) 0.0008(12) 0.0096(13) 
N3 0.0332(17) 0.0349(17) 0.0313(17) 0.0023(14) 0.0037(14) 0.0137(15) 
C1 0.0322(19) 0.0299(19) 0.0282(19) -0.0016(15) -0.0057(15) 0.0154(16) 
C2 0.042(2) 0.039(2) 0.027(2) -0.0032(17) -0.0027(17) 0.0193(18) 
C3 0.042(2) 0.039(2) 0.0249(19) 0.0014(16) 0.0019(17) 0.0176(19) 
C4 0.032(2) 0.031(2) 0.0252(19) 0.0014(15) 0.0015(15) 0.0141(16) 
C5 0.031(2) 0.030(2) 0.034(2) -0.0022(16) 0.0011(16) 0.0106(16) 
C6 0.039(2) 0.030(2) 0.036(2) 0.0046(17) 0.0068(18) 0.0064(17) 
C7 0.035(2) 0.028(2) 0.040(2) 0.0020(17) 0.0029(18) 0.0048(17) 
C8 0.0277(19) 0.0259(18) 0.030(2) 0.0003(15) -0.0013(15) 0.0072(15) 
C9 0.0313(19) 0.0289(19) 0.032(2) -0.0022(16) -0.0052(16) 0.0150(16) 
C10 0.032(2) 0.0279(19) 0.028(2) 0.0001(15) 0.0025(15) 0.0120(16) 
C11 0.043(2) 0.034(2) 0.037(2) 0.0041(17) 0.0038(18) 0.0203(19) 
C12 0.057(3) 0.035(2) 0.041(2) -0.0011(18) -0.001(2) 0.024(2) 
C13 0.056(3) 0.031(2) 0.035(2) 0.0011(17) 0.0013(19) 0.016(2) 
C14 0.041(2) 0.033(2) 0.030(2) -0.0044(16) -0.0083(17) 0.0105(18) 
C15 0.039(2) 0.033(2) 0.033(2) 0.0028(17) -0.0017(17) 0.0148(18) 
C16 0.048(2) 0.046(2) 0.051(3) -0.008(2) -0.011(2) 0.027(2) 
C17 0.088(3) 0.045(3) 0.040(2) -0.009(2) -0.012(2) 0.034(3) 
C18 0.047(2) 0.047(2) 0.053(3) -0.007(2) -0.013(2) 0.024(2)