_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1bar
  
_cell_length_a                    8.2870(2) 
_cell_length_b                    12.1490(3) 
_cell_length_c                    13.4267(3) 
_cell_angle_alpha                 100.2740(10) 
_cell_angle_beta                  95.6530(10) 
_cell_angle_gamma                 105.074(2) 
_cell_volume                      1269.32(5) 
_cell_formula_units_Z             2 
  
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 

_refine_ls_number_reflns          4390 
_refine_ls_number_parameters      277 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0522 
_refine_ls_R_factor_gt            0.0410 
_refine_ls_wR_factor_ref          0.1119 
_refine_ls_wR_factor_gt           0.1045 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_refine_ls_shift/su_max           0.000 
_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 
Ni Ni 0.03241(5) 0.74008(3) 0.26862(3) 0.02038(14) Uani 1 1 d . . . 
P1 P -0.15752(8) 0.56947(5) 0.24762(5) 0.01937(16) Uani 1 1 d . . . 
P2 P 0.18174(8) 0.90958(5) 0.24530(5) 0.01979(16) Uani 1 1 d . . . 
O1 O -0.2827(2) 0.55519(14) 0.13919(12) 0.0223(4) Uani 1 1 d . . . 
O3 O 0.0820(2) 0.93027(15) 0.14041(13) 0.0249(4) Uani 1 1 d . . . 
C1 C -0.0975(3) 0.7438(2) 0.14502(18) 0.0197(5) Uani 1 1 d . . . 
C2 C -0.2390(3) 0.6525(2) 0.09557(18) 0.0204(5) Uani 1 1 d . . . 
C3 C -0.3376(3) 0.6529(2) 0.00618(18) 0.0224(5) Uani 1 1 d . . . 
H3A H -0.4327 0.5886 -0.0245 0.027 Uiso 1 1 calc R . . 
C4 C -0.2934(3) 0.7502(2) -0.03741(19) 0.0241(6) Uani 1 1 d . . . 
H4A H -0.3598 0.7528 -0.0983 0.029 Uiso 1 1 calc R . . 
C5 C -0.1531(3) 0.8437(2) 0.00729(19) 0.0249(6) Uani 1 1 d . . . 
H5A H -0.1222 0.9099 -0.0227 0.030 Uiso 1 1 calc R . . 
C6 C -0.0593(3) 0.8378(2) 0.09659(18) 0.0213(5) Uani 1 1 d . . . 
C7 C -0.0854(3) 0.4359(2) 0.2154(2) 0.0275(6) Uani 1 1 d . . . 
C8 C -0.2280(5) 0.3272(3) 0.1644(3) 0.0535(10) Uani 1 1 d . . . 
H8A H -0.1802 0.2654 0.1346 0.080 Uiso 1 1 calc R . . 
H8B H -0.2986 0.3454 0.1102 0.080 Uiso 1 1 calc R . . 
H8C H -0.2970 0.3010 0.2155 0.080 Uiso 1 1 calc R . . 
C9 C 0.0093(5) 0.4135(3) 0.3094(3) 0.0530(10) Uani 1 1 d . . . 
H9A H 0.0661 0.3538 0.2880 0.080 Uiso 1 1 calc R . . 
H9B H -0.0709 0.3864 0.3549 0.080 Uiso 1 1 calc R . . 
H9C H 0.0937 0.4858 0.3459 0.080 Uiso 1 1 calc R . . 
C10 C 0.0371(6) 0.4632(4) 0.1391(3) 0.0698(13) Uani 1 1 d . . . 
H10A H 0.0770 0.3951 0.1161 0.105 Uiso 1 1 calc R . . 
H10B H 0.1338 0.5299 0.1723 0.105 Uiso 1 1 calc R . . 
H10C H -0.0210 0.4821 0.0801 0.105 Uiso 1 1 calc R . . 
C11 C -0.3176(3) 0.5584(2) 0.33665(19) 0.0242(6) Uani 1 1 d . . . 
C12 C -0.2396(4) 0.5630(4) 0.4457(2) 0.0506(9) Uani 1 1 d . . . 
H12A H -0.3219 0.5710 0.4922 0.076 Uiso 1 1 calc R . . 
H12B H -0.1385 0.6299 0.4667 0.076 Uiso 1 1 calc R . . 
H12C H -0.2084 0.4909 0.4481 0.076 Uiso 1 1 calc R . . 
C13 C -0.4716(4) 0.4521(3) 0.3000(3) 0.0517(9) Uani 1 1 d . . . 
H13A H -0.5620 0.4613 0.3398 0.078 Uiso 1 1 calc R . . 
H13B H -0.4405 0.3817 0.3093 0.078 Uiso 1 1 calc R . . 
H13C H -0.5112 0.4452 0.2273 0.078 Uiso 1 1 calc R . . 
C14 C -0.3783(4) 0.6667(3) 0.3365(3) 0.0427(8) Uani 1 1 d . . . 
H14A H -0.4589 0.6699 0.3850 0.064 Uiso 1 1 calc R . . 
H14B H -0.4337 0.6632 0.2676 0.064 Uiso 1 1 calc R . . 
H14C H -0.2814 0.7366 0.3569 0.064 Uiso 1 1 calc R . . 
C15 C 0.3914(3) 0.9133(3) 0.2051(2) 0.0286(6) Uani 1 1 d . . . 
C16 C 0.3642(4) 0.7928(3) 0.1358(2) 0.0455(8) Uani 1 1 d . . . 
H16A H 0.4696 0.7886 0.1101 0.068 Uiso 1 1 calc R . . 
H16B H 0.2751 0.7808 0.0779 0.068 Uiso 1 1 calc R . . 
H16C H 0.3305 0.7322 0.1751 0.068 Uiso 1 1 calc R . . 
C17 C 0.4526(4) 1.0066(3) 0.1429(3) 0.0469(8) Uani 1 1 d . . . 
H17A H 0.5554 0.9970 0.1166 0.070 Uiso 1 1 calc R . . 
H17B H 0.4771 1.0843 0.1870 0.070 Uiso 1 1 calc R . . 
H17C H 0.3644 0.9979 0.0855 0.070 Uiso 1 1 calc R . . 
C18 C 0.5252(3) 0.9288(3) 0.2972(2) 0.0396(7) Uani 1 1 d . . . 
H18A H 0.6283 0.9163 0.2733 0.059 Uiso 1 1 calc R . . 
H18B H 0.4825 0.8720 0.3387 0.059 Uiso 1 1 calc R . . 
H18C H 0.5507 1.0079 0.3388 0.059 Uiso 1 1 calc R . . 
C19 C 0.1809(3) 1.0439(2) 0.3371(2) 0.0261(6) Uani 1 1 d . . . 
C20 C -0.0069(4) 1.0325(3) 0.3414(3) 0.0420(8) Uani 1 1 d . . . 
H20A H -0.0177 1.0989 0.3910 0.063 Uiso 1 1 calc R . . 
H20B H -0.0591 0.9598 0.3624 0.063 Uiso 1 1 calc R . . 
H20C H -0.0637 1.0315 0.2735 0.063 Uiso 1 1 calc R . . 
C21 C 0.2587(4) 1.1557(3) 0.3013(2) 0.0399(7) Uani 1 1 d . . . 
H21A H 0.2323 1.2214 0.3435 0.060 Uiso 1 1 calc R . . 
H21B H 0.2122 1.1473 0.2294 0.060 Uiso 1 1 calc R . . 
H21C H 0.3817 1.1700 0.3079 0.060 Uiso 1 1 calc R . . 
C22 C 0.2701(4) 1.0501(3) 0.4438(2) 0.0431(8) Uani 1 1 d . . . 
H22A H 0.2466 1.1118 0.4930 0.065 Uiso 1 1 calc R . . 
H22B H 0.3923 1.0674 0.4433 0.065 Uiso 1 1 calc R . . 
H22C H 0.2287 0.9751 0.4636 0.065 Uiso 1 1 calc R . . 
B1 B 0.1807(4) 0.7357(3) 0.4136(2) 0.0309(7) Uani 1 1 d . . . 
H1 H 0.149(4) 0.667(3) 0.453(2) 0.037 Uiso 1 1 d . . . 
H2 H 0.292(4) 0.796(3) 0.453(2) 0.037 Uiso 1 1 d . . . 
H3 H 0.059(4) 0.775(3) 0.410(2) 0.037 Uiso 1 1 d . . . 
H4 H 0.203(4) 0.701(3) 0.330(2) 0.037 Uiso 1 1 d . . . 
  
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 
Ni 0.0201(2) 0.0218(2) 0.0178(2) 0.00735(17) -0.00096(17) 0.00286(18) 
P1 0.0218(3) 0.0193(3) 0.0168(3) 0.0057(2) 0.0009(2) 0.0049(3) 
P2 0.0178(3) 0.0227(3) 0.0175(3) 0.0069(2) 0.0003(2) 0.0026(3) 
O1 0.0260(9) 0.0194(9) 0.0186(9) 0.0070(7) -0.0011(7) 0.0009(7) 
O3 0.0240(9) 0.0232(9) 0.0233(9) 0.0090(7) -0.0032(7) -0.0005(8) 
C1 0.0210(12) 0.0220(12) 0.0170(12) 0.0054(10) 0.0030(10) 0.0066(11) 
C2 0.0229(13) 0.0195(12) 0.0199(12) 0.0046(10) 0.0035(10) 0.0077(11) 
C3 0.0201(12) 0.0242(13) 0.0196(12) 0.0028(10) -0.0009(10) 0.0033(11) 
C4 0.0252(13) 0.0281(14) 0.0167(12) 0.0061(10) -0.0028(10) 0.0048(11) 
C5 0.0249(13) 0.0258(13) 0.0245(13) 0.0107(11) 0.0014(11) 0.0051(11) 
C6 0.0188(12) 0.0226(13) 0.0210(12) 0.0044(10) 0.0018(10) 0.0040(11) 
C7 0.0319(15) 0.0247(13) 0.0283(14) 0.0047(11) 0.0015(11) 0.0141(12) 
C8 0.057(2) 0.0300(17) 0.064(2) -0.0120(15) -0.0132(18) 0.0185(17) 
C9 0.069(2) 0.0438(19) 0.050(2) 0.0028(16) -0.0185(18) 0.0357(19) 
C10 0.098(3) 0.061(2) 0.084(3) 0.029(2) 0.063(3) 0.052(3) 
C11 0.0247(13) 0.0291(14) 0.0178(12) 0.0049(10) 0.0040(10) 0.0055(12) 
C12 0.0461(19) 0.084(3) 0.0272(16) 0.0239(17) 0.0092(14) 0.0182(19) 
C13 0.049(2) 0.045(2) 0.0452(19) -0.0011(15) 0.0172(16) -0.0107(17) 
C14 0.0462(19) 0.0420(18) 0.0475(19) 0.0121(15) 0.0210(15) 0.0191(16) 
C15 0.0194(13) 0.0382(16) 0.0316(15) 0.0132(12) 0.0055(11) 0.0093(12) 
C16 0.0399(18) 0.056(2) 0.0420(18) 0.0027(15) 0.0153(15) 0.0178(17) 
C17 0.0385(18) 0.062(2) 0.056(2) 0.0337(18) 0.0264(16) 0.0195(17) 
C18 0.0211(14) 0.054(2) 0.0455(18) 0.0184(15) 0.0000(13) 0.0103(14) 
C19 0.0295(14) 0.0235(13) 0.0225(13) 0.0047(10) 0.0035(11) 0.0029(11) 
C20 0.0344(17) 0.0421(18) 0.0484(19) 0.0009(14) 0.0143(14) 0.0120(15) 
C21 0.052(2) 0.0255(15) 0.0409(17) 0.0089(13) 0.0110(15) 0.0064(14) 
C22 0.059(2) 0.0368(17) 0.0245(15) -0.0018(12) -0.0023(14) 0.0078(16) 
B1 0.0285(16) 0.0304(17) 0.0274(16) 0.0142(14) -0.0096(13) -0.0033(14)