 
data_om_xprep_a 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25 H32 Cl0 N3 Ni O P' 
_chemical_formula_weight          480.22 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ni'  'Ni'   0.3393   1.1124 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Triclinic'' 
_symmetry_space_group_name_H-M    'P-1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    8.853(2) 
_cell_length_b                    16.369(4) 
_cell_length_c                    18.452(4) 
_cell_angle_alpha                 105.791(8) 
_cell_angle_beta                  100.542(9) 
_cell_angle_gamma                 105.669(8) 
_cell_volume                      2380.7(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     9800 
_cell_measurement_theta_min       2.31 
_cell_measurement_theta_max       30.53 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.340 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1016 
_exptl_absorpt_coefficient_mu     0.904 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(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   'Bruker APEX-II CCD' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             128815 
_diffrn_reflns_av_R_equivalents   0.1019 
_diffrn_reflns_av_sigmaI/netI     0.0586 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.10 
_diffrn_reflns_theta_max          30.58 
_reflns_number_total              14560 
_reflns_number_gt                 9646 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          14560 
_refine_ls_number_parameters      571 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0929 
_refine_ls_R_factor_gt            0.0471 
_refine_ls_wR_factor_ref          0.1405 
_refine_ls_wR_factor_gt           0.1175 
_refine_ls_goodness_of_fit_ref    1.099 
_refine_ls_restrained_S_all       1.099 
_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 
Ni1 Ni 0.42741(4) 0.530140(19) 0.305135(17) 0.02156(8) Uani 1 1 d . . . 
Ni2 Ni 0.02951(4) 0.949535(19) 0.680682(17) 0.02175(8) Uani 1 1 d . . . 
P1 P 0.28767(7) 0.60810(4) 0.26600(3) 0.02105(12) Uani 1 1 d . . . 
P2 P 0.18211(7) 0.87687(4) 0.71878(3) 0.02168(12) Uani 1 1 d . . . 
O1 O 0.3724(2) 0.43662(11) 0.21164(10) 0.0309(4) Uani 1 1 d . . . 
O2 O 0.0362(2) 1.02308(11) 0.77688(10) 0.0347(4) Uani 1 1 d . . . 
N5 N 0.0027(2) 0.86988(12) 0.58182(11) 0.0191(4) Uani 1 1 d . . . 
N2 N 0.4809(2) 0.62105(12) 0.40094(11) 0.0206(4) Uani 1 1 d . . . 
N3 N 0.5666(2) 0.48317(13) 0.36721(12) 0.0236(4) Uani 1 1 d . . . 
N4 N 0.1691(2) 0.79866(13) 0.63488(11) 0.0245(4) Uani 1 1 d . . . 
N1 N 0.3222(2) 0.69517(13) 0.34693(12) 0.0255(4) Uani 1 1 d . . . 
N6 N -0.1145(2) 0.99452(13) 0.61988(12) 0.0240(4) Uani 1 1 d . . . 
C5 C 0.5867(3) 0.61822(15) 0.46292(14) 0.0226(4) Uani 1 1 d . . . 
C22 C -0.0917(3) 0.87768(14) 0.51903(13) 0.0216(4) Uani 1 1 d . . . 
C4 C 0.6365(3) 0.68266(16) 0.53565(14) 0.0270(5) Uani 1 1 d . . . 
H4 H 0.7114 0.6794 0.5779 0.032 Uiso 1 1 calc R . . 
C23 C -0.1562(3) 0.95192(14) 0.54182(13) 0.0222(4) Uani 1 1 d . . . 
C18 C 0.0758(3) 0.80441(14) 0.57307(13) 0.0211(4) Uani 1 1 d . . . 
C3 C 0.5735(3) 0.75371(16) 0.54595(14) 0.0273(5) Uani 1 1 d . . . 
H3 H 0.6053 0.7992 0.5960 0.033 Uiso 1 1 calc R . . 
C6 C 0.6382(3) 0.53852(15) 0.44230(14) 0.0237(5) Uani 1 1 d . . . 
C21 C -0.1220(3) 0.82092(16) 0.44384(14) 0.0267(5) Uani 1 1 d . . . 
H21 H -0.1889 0.8273 0.4007 0.032 Uiso 1 1 calc R . . 
C39 C 0.4044(3) 0.94313(16) 0.75873(14) 0.0281(5) Uani 1 1 d . . . 
C47 C 0.0633(3) 0.54835(16) 0.23461(15) 0.0267(5) Uani 1 1 d . . . 
C1 C 0.4200(3) 0.69145(15) 0.40876(14) 0.0224(4) Uani 1 1 d . . . 
C2 C 0.4673(3) 0.75808(15) 0.48494(14) 0.0255(5) Uani 1 1 d . . . 
H2 H 0.4240 0.8059 0.4930 0.031 Uiso 1 1 calc R . . 
C29 C 0.0655(3) 1.16441(16) 0.87071(14) 0.0281(5) Uani 1 1 d . . . 
C20 C -0.0506(3) 0.75322(16) 0.43300(14) 0.0284(5) Uani 1 1 d . . . 
H20 H -0.0705 0.7125 0.3817 0.034 Uiso 1 1 calc R . . 
C30 C 0.1430(3) 1.25747(18) 0.90889(16) 0.0345(6) Uani 1 1 d . . . 
H30 H 0.2318 1.2890 0.8937 0.041 Uiso 1 1 calc R . . 
C19 C 0.0469(3) 0.74519(15) 0.49518(13) 0.0243(5) Uani 1 1 d . . . 
H19 H 0.0961 0.6998 0.4867 0.029 Uiso 1 1 calc R . . 
C26 C -0.2604(3) 1.09332(17) 0.59875(16) 0.0321(6) Uani 1 1 d . . . 
H26 H -0.2947 1.1428 0.6198 0.039 Uiso 1 1 calc R . . 
C12 C 0.4584(3) 0.33733(17) 0.11803(14) 0.0282(5) Uani 1 1 d . . . 
C25 C -0.3012(3) 1.05035(17) 0.51895(16) 0.0308(5) Uani 1 1 d . . . 
H25 H -0.3639 1.0701 0.4843 0.037 Uiso 1 1 calc R . . 
C17 C 0.3447(3) 0.26409(18) 0.12310(16) 0.0346(6) Uani 1 1 d . . . 
H17 H 0.2845 0.2731 0.1604 0.042 Uiso 1 1 calc R . . 
C24 C -0.2502(3) 0.97781(16) 0.48934(15) 0.0276(5) Uani 1 1 d . . . 
H24 H -0.2790 0.9468 0.4345 0.033 Uiso 1 1 calc R . . 
C27 C -0.1687(3) 1.06313(16) 0.64762(15) 0.0284(5) Uani 1 1 d . . . 
H27 H -0.1429 1.0917 0.7027 0.034 Uiso 1 1 calc R . . 
C7 C 0.7465(3) 0.51900(17) 0.49356(16) 0.0321(5) Uani 1 1 d . . . 
H7 H 0.7964 0.5590 0.5460 0.039 Uiso 1 1 calc R . . 
C10 C 0.5986(3) 0.40557(15) 0.34278(15) 0.0279(5) Uani 1 1 d . . . 
H10 H 0.5460 0.3657 0.2905 0.033 Uiso 1 1 calc R . . 
C48 C 0.0142(3) 0.46225(17) 0.16362(16) 0.0365(6) Uani 1 1 d . . . 
H48A H -0.0987 0.4252 0.1560 0.055 Uiso 1 1 calc R . . 
H48B H 0.0869 0.4281 0.1726 0.055 Uiso 1 1 calc R . . 
H48C H 0.0228 0.4783 0.1167 0.055 Uiso 1 1 calc R . . 
C9 C 0.7046(3) 0.38231(17) 0.39097(16) 0.0324(6) Uani 1 1 d . . . 
H9 H 0.7252 0.3274 0.3723 0.039 Uiso 1 1 calc R . . 
C50 C 0.0265(3) 0.52192(19) 0.30497(17) 0.0367(6) Uani 1 1 d . . . 
H50A H 0.0597 0.5764 0.3511 0.055 Uiso 1 1 calc R . . 
H50B H 0.0870 0.4825 0.3157 0.055 Uiso 1 1 calc R . . 
H50C H -0.0908 0.4900 0.2930 0.055 Uiso 1 1 calc R . . 
C42 C 0.4483(3) 1.00041(19) 0.84522(15) 0.0385(6) Uani 1 1 d . . . 
H42A H 0.4416 0.9611 0.8771 0.058 Uiso 1 1 calc R . . 
H42B H 0.3718 1.0334 0.8528 0.058 Uiso 1 1 calc R . . 
H42C H 0.5597 1.0434 0.8612 0.058 Uiso 1 1 calc R . . 
C31 C 0.0911(4) 1.30422(18) 0.96892(16) 0.0376(6) Uani 1 1 d . . . 
H31 H 0.1444 1.3673 0.9947 0.045 Uiso 1 1 calc R . . 
C49 C -0.0325(3) 0.60933(18) 0.21796(17) 0.0358(6) Uani 1 1 d . . . 
H49A H -0.1481 0.5801 0.2128 0.054 Uiso 1 1 calc R . . 
H49B H -0.0210 0.6199 0.1691 0.054 Uiso 1 1 calc R . . 
H49C H 0.0102 0.6671 0.2613 0.054 Uiso 1 1 calc R . . 
C36 C -0.0656(3) 0.74572(19) 0.72967(16) 0.0377(6) Uani 1 1 d . . . 
H36A H -0.0541 0.7080 0.6812 0.057 Uiso 1 1 calc R . . 
H36B H -0.1373 0.7792 0.7170 0.057 Uiso 1 1 calc R . . 
H36C H -0.1131 0.7074 0.7580 0.057 Uiso 1 1 calc R . . 
C35 C 0.1028(3) 0.81249(16) 0.78114(14) 0.0276(5) Uani 1 1 d . . . 
C16 C 0.3173(4) 0.1770(2) 0.07405(16) 0.0407(7) Uani 1 1 d . . . 
H16 H 0.2394 0.1271 0.0786 0.049 Uiso 1 1 calc R . . 
C28 C 0.1277(3) 1.11423(16) 0.80667(15) 0.0317(5) Uani 1 1 d . . . 
H28A H 0.1211 1.1399 0.7639 0.038 Uiso 1 1 calc R . . 
H28B H 0.2436 1.1221 0.8285 0.038 Uiso 1 1 calc R . . 
C8 C 0.7809(3) 0.44022(17) 0.46710(17) 0.0344(6) Uani 1 1 d . . . 
H8 H 0.8564 0.4261 0.5011 0.041 Uiso 1 1 calc R . . 
C43 C 0.3605(3) 0.66128(16) 0.19614(14) 0.0290(5) Uani 1 1 d . . . 
C15 C 0.4024(4) 0.1629(2) 0.01904(16) 0.0414(7) Uani 1 1 d . . . 
H15 H 0.3829 0.1035 -0.0147 0.050 Uiso 1 1 calc R . . 
C41 C 0.5108(3) 0.88340(18) 0.74695(18) 0.0391(6) Uani 1 1 d . . . 
H41A H 0.6255 0.9215 0.7611 0.059 Uiso 1 1 calc R . . 
H41B H 0.4770 0.8445 0.6919 0.059 Uiso 1 1 calc R . . 
H41C H 0.4979 0.8460 0.7803 0.059 Uiso 1 1 calc R . . 
C40 C 0.4364(4) 1.00612(18) 0.71079(17) 0.0396(6) Uani 1 1 d . . . 
H40A H 0.5532 1.0410 0.7265 0.059 Uiso 1 1 calc R . . 
H40B H 0.3743 1.0474 0.7204 0.059 Uiso 1 1 calc R . . 
H40C H 0.4021 0.9702 0.6549 0.059 Uiso 1 1 calc R . . 
C34 C -0.0620(3) 1.11984(18) 0.89413(15) 0.0328(6) Uani 1 1 d . . . 
H34 H -0.1146 1.0566 0.8692 0.039 Uiso 1 1 calc R . . 
C32 C -0.0384(3) 1.25828(19) 0.99085(16) 0.0378(6) Uani 1 1 d . . . 
H32 H -0.0751 1.2900 1.0314 0.045 Uiso 1 1 calc R . . 
C11 C 0.4920(3) 0.43273(17) 0.17225(15) 0.0317(5) Uani 1 1 d . . . 
H11A H 0.5999 0.4539 0.2110 0.038 Uiso 1 1 calc R . . 
H11B H 0.4957 0.4735 0.1412 0.038 Uiso 1 1 calc R . . 
C13 C 0.5440(3) 0.32277(19) 0.06233(15) 0.0337(6) Uani 1 1 d . . . 
H13 H 0.6217 0.3726 0.0577 0.040 Uiso 1 1 calc R . . 
C45 C 0.3013(4) 0.59519(18) 0.11170(15) 0.0410(7) Uani 1 1 d . . . 
H45A H 0.1860 0.5859 0.0896 0.062 Uiso 1 1 calc R . . 
H45B H 0.3138 0.5374 0.1114 0.062 Uiso 1 1 calc R . . 
H45C H 0.3662 0.6200 0.0801 0.062 Uiso 1 1 calc R . . 
C14 C 0.5164(4) 0.2357(2) 0.01338(16) 0.0419(7) Uani 1 1 d . . . 
H14 H 0.5762 0.2264 -0.0241 0.050 Uiso 1 1 calc R . . 
C38 C 0.2088(4) 0.75857(18) 0.80337(17) 0.0362(6) Uani 1 1 d . . . 
H38A H 0.1585 0.7229 0.8330 0.054 Uiso 1 1 calc R . . 
H38B H 0.3176 0.8001 0.8357 0.054 Uiso 1 1 calc R . . 
H38C H 0.2184 0.7181 0.7557 0.054 Uiso 1 1 calc R . . 
C44 C 0.3134(4) 0.74557(18) 0.19902(17) 0.0382(6) Uani 1 1 d . . . 
H44A H 0.3646 0.7751 0.1658 0.057 Uiso 1 1 calc R . . 
H44B H 0.3510 0.7875 0.2531 0.057 Uiso 1 1 calc R . . 
H44C H 0.1944 0.7279 0.1800 0.057 Uiso 1 1 calc R . . 
C46 C 0.5480(3) 0.6907(2) 0.22475(18) 0.0431(7) Uani 1 1 d . . . 
H46A H 0.5966 0.7241 0.1932 0.065 Uiso 1 1 calc R . . 
H46B H 0.5808 0.6373 0.2194 0.065 Uiso 1 1 calc R . . 
H46C H 0.5857 0.7296 0.2799 0.065 Uiso 1 1 calc R . . 
C37 C 0.0819(4) 0.87486(19) 0.85431(15) 0.0393(6) Uani 1 1 d . . . 
H37A H 0.0241 0.8385 0.8815 0.059 Uiso 1 1 calc R . . 
H37B H 0.0188 0.9112 0.8389 0.059 Uiso 1 1 calc R . . 
H37C H 0.1895 0.9148 0.8893 0.059 Uiso 1 1 calc R . . 
C33 C -0.1143(3) 1.16666(19) 0.95396(16) 0.0368(6) Uani 1 1 d . . . 
H33 H -0.2028 1.1353 0.9694 0.044 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ni1 O1 1.8465(17) . ? 
Ni1 N2 1.8561(19) . ? 
Ni1 N3 1.9739(19) . ? 
Ni1 P1 2.1697(7) . ? 
Ni2 O2 1.8339(17) . ? 
Ni2 N5 1.8613(18) . ? 
Ni2 N6 1.965(2) . ? 
Ni2 P2 2.1702(7) . ? 
P1 N1 1.672(2) . ? 
P1 C43 1.857(2) . ? 
P1 C47 1.860(2) . ? 
P2 N4 1.681(2) . ? 
P2 C39 1.864(3) . ? 
P2 C35 1.866(2) . ? 
O1 C11 1.395(3) . ? 
O2 C28 1.386(3) . ? 
N5 C22 1.357(3) . ? 
N5 C18 1.383(3) . ? 
N2 C5 1.359(3) . ? 
N2 C1 1.383(3) . ? 
N3 C10 1.352(3) . ? 
N3 C6 1.352(3) . ? 
N4 C18 1.322(3) . ? 
N1 C1 1.326(3) . ? 
N6 C23 1.348(3) . ? 
N6 C27 1.350(3) . ? 
C5 C4 1.368(3) . ? 
C5 C6 1.473(3) . ? 
C22 C21 1.374(3) . ? 
C22 C23 1.471(3) . ? 
C4 C3 1.403(3) . ? 
C4 H4 0.9500 . ? 
C23 C24 1.389(3) . ? 
C18 C19 1.430(3) . ? 
C3 C2 1.360(3) . ? 
C3 H3 0.9500 . ? 
C6 C7 1.383(3) . ? 
C21 C20 1.404(3) . ? 
C21 H21 0.9500 . ? 
C39 C42 1.529(3) . ? 
C39 C41 1.532(4) . ? 
C39 C40 1.535(4) . ? 
C47 C49 1.530(3) . ? 
C47 C48 1.532(3) . ? 
C47 C50 1.537(3) . ? 
C1 C2 1.430(3) . ? 
C2 H2 0.9500 . ? 
C29 C34 1.377(4) . ? 
C29 C30 1.401(3) . ? 
C29 C28 1.526(3) . ? 
C20 C19 1.364(3) . ? 
C20 H20 0.9500 . ? 
C30 C31 1.392(4) . ? 
C30 H30 0.9500 . ? 
C19 H19 0.9500 . ? 
C26 C25 1.378(4) . ? 
C26 C27 1.381(4) . ? 
C26 H26 0.9500 . ? 
C12 C17 1.379(4) . ? 
C12 C13 1.392(3) . ? 
C12 C11 1.522(3) . ? 
C25 C24 1.393(3) . ? 
C25 H25 0.9500 . ? 
C17 C16 1.393(4) . ? 
C17 H17 0.9500 . ? 
C24 H24 0.9500 . ? 
C27 H27 0.9500 . ? 
C7 C8 1.385(4) . ? 
C7 H7 0.9500 . ? 
C10 C9 1.374(4) . ? 
C10 H10 0.9500 . ? 
C48 H48A 0.9800 . ? 
C48 H48B 0.9800 . ? 
C48 H48C 0.9800 . ? 
C9 C8 1.382(4) . ? 
C9 H9 0.9500 . ? 
C50 H50A 0.9800 . ? 
C50 H50B 0.9800 . ? 
C50 H50C 0.9800 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C31 C32 1.384(4) . ? 
C31 H31 0.9500 . ? 
C49 H49A 0.9800 . ? 
C49 H49B 0.9800 . ? 
C49 H49C 0.9800 . ? 
C36 C35 1.535(4) . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C35 C38 1.527(4) . ? 
C35 C37 1.531(3) . ? 
C16 C15 1.378(4) . ? 
C16 H16 0.9500 . ? 
C28 H28A 0.9900 . ? 
C28 H28B 0.9900 . ? 
C8 H8 0.9500 . ? 
C43 C45 1.533(4) . ? 
C43 C44 1.536(4) . ? 
C43 C46 1.541(4) . ? 
C15 C14 1.381(4) . ? 
C15 H15 0.9500 . ? 
C41 H41A 0.9800 . ? 
C41 H41B 0.9800 . ? 
C41 H41C 0.9800 . ? 
C40 H40A 0.9800 . ? 
C40 H40B 0.9800 . ? 
C40 H40C 0.9800 . ? 
C34 C33 1.393(4) . ? 
C34 H34 0.9500 . ? 
C32 C33 1.377(4) . ? 
C32 H32 0.9500 . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C13 C14 1.392(4) . ? 
C13 H13 0.9500 . ? 
C45 H45A 0.9800 . ? 
C45 H45B 0.9800 . ? 
C45 H45C 0.9800 . ? 
C14 H14 0.9500 . ? 
C38 H38A 0.9800 . ? 
C38 H38B 0.9800 . ? 
C38 H38C 0.9800 . ? 
C44 H44A 0.9800 . ? 
C44 H44B 0.9800 . ? 
C44 H44C 0.9800 . ? 
C46 H46A 0.9800 . ? 
C46 H46B 0.9800 . ? 
C46 H46C 0.9800 . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C37 H37C 0.9800 . ? 
C33 H33 0.9500 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Ni1 N2 177.90(8) . . ? 
O1 Ni1 N3 96.03(8) . . ? 
N2 Ni1 N3 82.55(8) . . ? 
O1 Ni1 P1 98.70(6) . . ? 
N2 Ni1 P1 82.69(6) . . ? 
N3 Ni1 P1 165.22(6) . . ? 
O2 Ni2 N5 174.84(9) . . ? 
O2 Ni2 N6 95.42(9) . . ? 
N5 Ni2 N6 82.46(8) . . ? 
O2 Ni2 P2 99.05(6) . . ? 
N5 Ni2 P2 83.05(6) . . ? 
N6 Ni2 P2 165.51(6) . . ? 
N1 P1 C43 104.27(11) . . ? 
N1 P1 C47 105.37(11) . . ? 
C43 P1 C47 113.09(11) . . ? 
N1 P1 Ni1 103.93(7) . . ? 
C43 P1 Ni1 115.35(9) . . ? 
C47 P1 Ni1 113.37(8) . . ? 
N4 P2 C39 103.94(11) . . ? 
N4 P2 C35 105.62(11) . . ? 
C39 P2 C35 112.98(11) . . ? 
N4 P2 Ni2 103.49(7) . . ? 
C39 P2 Ni2 115.15(8) . . ? 
C35 P2 Ni2 114.09(9) . . ? 
C11 O1 Ni1 117.82(15) . . ? 
C28 O2 Ni2 122.41(16) . . ? 
C22 N5 C18 121.30(19) . . ? 
C22 N5 Ni2 117.89(15) . . ? 
C18 N5 Ni2 120.80(15) . . ? 
C5 N2 C1 120.72(19) . . ? 
C5 N2 Ni1 117.95(15) . . ? 
C1 N2 Ni1 121.29(15) . . ? 
C10 N3 C6 118.7(2) . . ? 
C10 N3 Ni1 127.80(17) . . ? 
C6 N3 Ni1 113.49(15) . . ? 
C18 N4 P2 112.26(16) . . ? 
C1 N1 P1 112.13(16) . . ? 
C23 N6 C27 118.8(2) . . ? 
C23 N6 Ni2 113.83(15) . . ? 
C27 N6 Ni2 127.33(17) . . ? 
N2 C5 C4 122.7(2) . . ? 
N2 C5 C6 112.3(2) . . ? 
C4 C5 C6 125.0(2) . . ? 
N5 C22 C21 122.4(2) . . ? 
N5 C22 C23 112.11(19) . . ? 
C21 C22 C23 125.5(2) . . ? 
C5 C4 C3 117.9(2) . . ? 
C5 C4 H4 121.0 . . ? 
C3 C4 H4 121.0 . . ? 
N6 C23 C24 121.9(2) . . ? 
N6 C23 C22 113.63(19) . . ? 
C24 C23 C22 124.5(2) . . ? 
N4 C18 N5 120.4(2) . . ? 
N4 C18 C19 122.5(2) . . ? 
N5 C18 C19 117.1(2) . . ? 
C2 C3 C4 120.6(2) . . ? 
C2 C3 H3 119.7 . . ? 
C4 C3 H3 119.7 . . ? 
N3 C6 C7 121.7(2) . . ? 
N3 C6 C5 113.5(2) . . ? 
C7 C6 C5 124.8(2) . . ? 
C22 C21 C20 117.7(2) . . ? 
C22 C21 H21 121.1 . . ? 
C20 C21 H21 121.1 . . ? 
C42 C39 C41 110.3(2) . . ? 
C42 C39 C40 108.8(2) . . ? 
C41 C39 C40 108.6(2) . . ? 
C42 C39 P2 111.82(18) . . ? 
C41 C39 P2 112.40(17) . . ? 
C40 C39 P2 104.71(18) . . ? 
C49 C47 C48 110.8(2) . . ? 
C49 C47 C50 109.1(2) . . ? 
C48 C47 C50 108.7(2) . . ? 
C49 C47 P1 112.14(16) . . ? 
C48 C47 P1 111.36(18) . . ? 
C50 C47 P1 104.49(17) . . ? 
N1 C1 N2 120.0(2) . . ? 
N1 C1 C2 122.8(2) . . ? 
N2 C1 C2 117.3(2) . . ? 
C3 C2 C1 120.7(2) . . ? 
C3 C2 H2 119.6 . . ? 
C1 C2 H2 119.6 . . ? 
C34 C29 C30 118.8(2) . . ? 
C34 C29 C28 121.6(2) . . ? 
C30 C29 C28 119.6(2) . . ? 
C19 C20 C21 120.8(2) . . ? 
C19 C20 H20 119.6 . . ? 
C21 C20 H20 119.6 . . ? 
C31 C30 C29 120.6(3) . . ? 
C31 C30 H30 119.7 . . ? 
C29 C30 H30 119.7 . . ? 
C20 C19 C18 120.6(2) . . ? 
C20 C19 H19 119.7 . . ? 
C18 C19 H19 119.7 . . ? 
C25 C26 C27 118.7(2) . . ? 
C25 C26 H26 120.6 . . ? 
C27 C26 H26 120.6 . . ? 
C17 C12 C13 118.8(2) . . ? 
C17 C12 C11 121.3(2) . . ? 
C13 C12 C11 119.9(2) . . ? 
C26 C25 C24 119.7(2) . . ? 
C26 C25 H25 120.1 . . ? 
C24 C25 H25 120.1 . . ? 
C12 C17 C16 120.7(3) . . ? 
C12 C17 H17 119.6 . . ? 
C16 C17 H17 119.6 . . ? 
C23 C24 C25 118.5(2) . . ? 
C23 C24 H24 120.8 . . ? 
C25 C24 H24 120.8 . . ? 
N6 C27 C26 122.3(2) . . ? 
N6 C27 H27 118.8 . . ? 
C26 C27 H27 118.8 . . ? 
C6 C7 C8 118.9(2) . . ? 
C6 C7 H7 120.6 . . ? 
C8 C7 H7 120.6 . . ? 
N3 C10 C9 122.3(2) . . ? 
N3 C10 H10 118.9 . . ? 
C9 C10 H10 118.9 . . ? 
C47 C48 H48A 109.5 . . ? 
C47 C48 H48B 109.5 . . ? 
H48A C48 H48B 109.5 . . ? 
C47 C48 H48C 109.5 . . ? 
H48A C48 H48C 109.5 . . ? 
H48B C48 H48C 109.5 . . ? 
C10 C9 C8 118.8(2) . . ? 
C10 C9 H9 120.6 . . ? 
C8 C9 H9 120.6 . . ? 
C47 C50 H50A 109.5 . . ? 
C47 C50 H50B 109.5 . . ? 
H50A C50 H50B 109.5 . . ? 
C47 C50 H50C 109.5 . . ? 
H50A C50 H50C 109.5 . . ? 
H50B C50 H50C 109.5 . . ? 
C39 C42 H42A 109.5 . . ? 
C39 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C39 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C32 C31 C30 119.6(3) . . ? 
C32 C31 H31 120.2 . . ? 
C30 C31 H31 120.2 . . ? 
C47 C49 H49A 109.5 . . ? 
C47 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
C47 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
C35 C36 H36A 109.5 . . ? 
C35 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C35 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
C38 C35 C37 110.8(2) . . ? 
C38 C35 C36 108.2(2) . . ? 
C37 C35 C36 109.0(2) . . ? 
C38 C35 P2 112.56(18) . . ? 
C37 C35 P2 111.10(17) . . ? 
C36 C35 P2 104.88(16) . . ? 
C15 C16 C17 120.3(3) . . ? 
C15 C16 H16 119.8 . . ? 
C17 C16 H16 119.8 . . ? 
O2 C28 C29 110.7(2) . . ? 
O2 C28 H28A 109.5 . . ? 
C29 C28 H28A 109.5 . . ? 
O2 C28 H28B 109.5 . . ? 
C29 C28 H28B 109.5 . . ? 
H28A C28 H28B 108.1 . . ? 
C9 C8 C7 119.6(2) . . ? 
C9 C8 H8 120.2 . . ? 
C7 C8 H8 120.2 . . ? 
C45 C43 C44 109.8(2) . . ? 
C45 C43 C46 109.2(2) . . ? 
C44 C43 C46 108.3(2) . . ? 
C45 C43 P1 112.52(17) . . ? 
C44 C43 P1 112.42(18) . . ? 
C46 C43 P1 104.34(18) . . ? 
C16 C15 C14 119.4(3) . . ? 
C16 C15 H15 120.3 . . ? 
C14 C15 H15 120.3 . . ? 
C39 C41 H41A 109.5 . . ? 
C39 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C39 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
C39 C40 H40A 109.5 . . ? 
C39 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C39 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
C29 C34 C33 120.6(2) . . ? 
C29 C34 H34 119.7 . . ? 
C33 C34 H34 119.7 . . ? 
C33 C32 C31 120.1(3) . . ? 
C33 C32 H32 120.0 . . ? 
C31 C32 H32 120.0 . . ? 
O1 C11 C12 111.6(2) . . ? 
O1 C11 H11A 109.3 . . ? 
C12 C11 H11A 109.3 . . ? 
O1 C11 H11B 109.3 . . ? 
C12 C11 H11B 109.3 . . ? 
H11A C11 H11B 108.0 . . ? 
C12 C13 C14 120.4(3) . . ? 
C12 C13 H13 119.8 . . ? 
C14 C13 H13 119.8 . . ? 
C43 C45 H45A 109.5 . . ? 
C43 C45 H45B 109.5 . . ? 
H45A C45 H45B 109.5 . . ? 
C43 C45 H45C 109.5 . . ? 
H45A C45 H45C 109.5 . . ? 
H45B C45 H45C 109.5 . . ? 
C15 C14 C13 120.3(3) . . ? 
C15 C14 H14 119.8 . . ? 
C13 C14 H14 119.8 . . ? 
C35 C38 H38A 109.5 . . ? 
C35 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C35 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C43 C44 H44A 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
C43 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
C43 C46 H46A 109.5 . . ? 
C43 C46 H46B 109.5 . . ? 
H46A C46 H46B 109.5 . . ? 
C43 C46 H46C 109.5 . . ? 
H46A C46 H46C 109.5 . . ? 
H46B C46 H46C 109.5 . . ? 
C35 C37 H37A 109.5 . . ? 
C35 C37 H37B 109.5 . . ? 
H37A C37 H37B 109.5 . . ? 
C35 C37 H37C 109.5 . . ? 
H37A C37 H37C 109.5 . . ? 
H37B C37 H37C 109.5 . . ? 
C32 C33 C34 120.3(3) . . ? 
C32 C33 H33 119.9 . . ? 
C34 C33 H33 119.9 . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              30.58 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.487 
_refine_diff_density_min   -1.035 
_refine_diff_density_rms    0.167 
