# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_176
_database_code_depnum_ccdc_archive 'CCDC 1042179'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(6-t-butyl-2-(diphenylphosphanyl)phenolato-O,P)-methyl-pyridine-nickel
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N Ni O P'
_chemical_formula_weight         486.21

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'
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           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4122(7)
_cell_length_b                   39.269(2)
_cell_length_c                   12.1425(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9940(10)
_cell_angle_gamma                90.00
_cell_volume                     4964.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            28142
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.04
_reflns_number_total             8765
_reflns_number_gt                6566
_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)+(0.0667P)²+2.3260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8765
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.25533(5) 0.034847(12) 0.91036(4) 0.02634(15) Uani 1 1 d . . .
P1 P 0.27549(9) 0.04503(2) 0.74116(8) 0.0244(2) Uani 1 1 d . . .
N1 N 0.2362(3) 0.02222(8) 1.0646(3) 0.0291(8) Uani 1 1 d . . .
O1 O 0.2706(3) -0.01233(6) 0.8746(2) 0.0336(7) Uani 1 1 d . . .
C1 C 0.2995(3) -0.02159(10) 0.7739(3) 0.0265(9) Uani 1 1 d . . .
C2 C 0.3141(4) 0.00324(9) 0.6908(3) 0.0255(8) Uani 1 1 d . . .
C3 C 0.1308(3) 0.05914(9) 0.6671(3) 0.0258(9) Uani 1 1 d . . .
C4 C 0.3556(4) -0.00520(10) 0.5853(3) 0.0290(9) Uani 1 1 d . . .
H4A H 0.3675 0.0121 0.5317 0.035 Uiso 1 1 calc R . .
C5 C 0.3790(4) -0.03864(10) 0.5601(3) 0.0327(10) Uani 1 1 d . . .
H5A H 0.4089 -0.0448 0.4894 0.039 Uiso 1 1 calc R . .
C6 C 0.3168(4) -0.05671(9) 0.7455(3) 0.0288(9) Uani 1 1 d . . .
C7 C 0.2459(4) 0.08232(10) 0.9493(4) 0.0389(11) Uani 1 1 d . . .
H7A H 0.2357 0.0845 1.0291 0.058 Uiso 1 1 calc R . .
H7B H 0.1722 0.0928 0.9112 0.058 Uiso 1 1 calc R . .
H7C H 0.3249 0.0938 0.9275 0.058 Uiso 1 1 calc R . .
C8 C 0.2938(4) -0.08471(10) 0.8307(4) 0.0356(10) Uani 1 1 d . . .
C9 C 0.4004(4) 0.07458(9) 0.6996(3) 0.0273(9) Uani 1 1 d . . .
C10 C 0.0674(4) 0.08807(11) 0.7040(4) 0.0409(11) Uani 1 1 d . . .
H10A H 0.1015 0.1004 0.7651 0.049 Uiso 1 1 calc R . .
C11 C 0.0797(4) 0.04188(10) 0.5778(3) 0.0333(10) Uani 1 1 d . . .
H11A H 0.1219 0.0222 0.5511 0.040 Uiso 1 1 calc R . .
C12 C -0.0953(4) 0.08135(11) 0.5646(4) 0.0394(11) Uani 1 1 d . . .
H12A H -0.1733 0.0888 0.5306 0.047 Uiso 1 1 calc R . .
C13 C 0.3579(4) -0.06352(10) 0.6403(3) 0.0321(10) Uani 1 1 d . . .
H13A H 0.3729 -0.0866 0.6211 0.039 Uiso 1 1 calc R . .
C14 C 0.3890(4) 0.09572(10) 0.6085(4) 0.0348(10) Uani 1 1 d . . .
H14A H 0.3138 0.0948 0.5632 0.042 Uiso 1 1 calc R . .
C15 C 0.1191(5) 0.01968(13) 1.1074(4) 0.0530(13) Uani 1 1 d . . .
H15A H 0.0460 0.0249 1.0626 0.064 Uiso 1 1 calc R . .
C16 C -0.0339(4) 0.05312(11) 0.5259(4) 0.0381(10) Uani 1 1 d . . .
H16A H -0.0681 0.0412 0.4640 0.046 Uiso 1 1 calc R . .
C17 C 0.5112(4) 0.07653(11) 0.7636(4) 0.0402(11) Uani 1 1 d . . .
H17A H 0.5199 0.0625 0.8271 0.048 Uiso 1 1 calc R . .
C18 C 0.3358(4) 0.01589(12) 1.1290(4) 0.0434(11) Uani 1 1 d . . .
H18A H 0.4192 0.0180 1.0993 0.052 Uiso 1 1 calc R . .
C19 C 0.3949(4) -0.08252(11) 0.9228(4) 0.0442(11) Uani 1 1 d . . .
H19A H 0.3918 -0.0599 0.9570 0.066 Uiso 1 1 calc R . .
H19B H 0.4803 -0.0863 0.8923 0.066 Uiso 1 1 calc R . .
H19C H 0.3778 -0.1000 0.9784 0.066 Uiso 1 1 calc R . .
C20 C -0.0441(4) 0.09899(12) 0.6528(4) 0.0468(12) Uani 1 1 d . . .
H20A H -0.0860 0.1189 0.6787 0.056 Uiso 1 1 calc R . .
C21 C 0.3254(5) 0.00635(13) 1.2371(4) 0.0556(14) Uani 1 1 d . . .
H21A H 0.4004 0.0028 1.2812 0.067 Uiso 1 1 calc R . .
C22 C 0.2997(5) -0.12037(10) 0.7795(4) 0.0495(13) Uani 1 1 d . . .
H22A H 0.2351 -0.1222 0.7202 0.074 Uiso 1 1 calc R . .
H22B H 0.2825 -0.1375 0.8361 0.074 Uiso 1 1 calc R . .
H22C H 0.3853 -0.1242 0.7495 0.074 Uiso 1 1 calc R . .
C23 C 0.5957(4) 0.11952(11) 0.6470(4) 0.0452(12) Uani 1 1 d . . .
H23A H 0.6626 0.1349 0.6296 0.054 Uiso 1 1 calc R . .
C24 C 0.1595(4) -0.08091(11) 0.8799(4) 0.0490(12) Uani 1 1 d . . .
H24A H 0.1517 -0.0584 0.9138 0.074 Uiso 1 1 calc R . .
H24B H 0.1470 -0.0985 0.9358 0.074 Uiso 1 1 calc R . .
H24C H 0.0942 -0.0834 0.8214 0.074 Uiso 1 1 calc R . .
C25 C 0.6082(4) 0.09825(13) 0.7371(4) 0.0520(13) Uani 1 1 d . . .
H25A H 0.6847 0.0987 0.7809 0.062 Uiso 1 1 calc R . .
C26 C 0.4868(4) 0.11830(10) 0.5829(4) 0.0418(11) Uani 1 1 d . . .
H26A H 0.4778 0.1329 0.5209 0.050 Uiso 1 1 calc R . .
C27 C 0.1018(5) 0.00954(15) 1.2155(4) 0.0678(17) Uani 1 1 d . . .
H27A H 0.0178 0.0078 1.2443 0.081 Uiso 1 1 calc R . .
C28 C 0.2073(6) 0.00206(14) 1.2806(4) 0.0587(14) Uani 1 1 d . . .
H28A H 0.1978 -0.0059 1.3539 0.070 Uiso 1 1 calc R . .
Ni2 Ni 0.55177(5) 0.211477(13) 0.22477(4) 0.03122(16) Uani 1 1 d . . .
P2 P 0.54811(10) 0.22772(3) 0.38944(9) 0.0273(2) Uani 1 1 d . . .
N2 N 0.5272(3) 0.20356(8) 0.0667(3) 0.0325(8) Uani 1 1 d . . .
O2 O 0.3990(3) 0.18582(7) 0.2542(2) 0.0347(7) Uani 1 1 d . . .
C29 C 0.4108(4) 0.20491(9) 0.4380(3) 0.0274(9) Uani 1 1 d . . .
C30 C 0.4861(4) 0.17313(10) 0.0294(3) 0.0355(10) Uani 1 1 d . . .
H30A H 0.4692 0.1557 0.0813 0.043 Uiso 1 1 calc R . .
C31 C 0.3951(4) 0.28537(11) 0.4266(3) 0.0376(10) Uani 1 1 d . . .
H31A H 0.3266 0.2698 0.4376 0.045 Uiso 1 1 calc R . .
C32 C 0.5263(5) 0.22278(13) -0.1194(4) 0.0518(13) Uani 1 1 d . . .
H32A H 0.5389 0.2409 -0.1701 0.062 Uiso 1 1 calc R . .
C33 C 0.5173(4) 0.27310(10) 0.4061(3) 0.0300(9) Uani 1 1 d . . .
C34 C 0.3541(4) 0.18464(10) 0.3554(3) 0.0282(9) Uani 1 1 d . . .
C35 C 0.3652(4) 0.20504(10) 0.5455(3) 0.0330(10) Uani 1 1 d . . .
H35A H 0.4051 0.2190 0.5999 0.040 Uiso 1 1 calc R . .
C36 C 0.7609(4) 0.19226(11) 0.4666(4) 0.0431(11) Uani 1 1 d . . .
H36A H 0.7499 0.1790 0.4016 0.052 Uiso 1 1 calc R . .
C37 C 0.2083(4) 0.16428(11) 0.4911(3) 0.0355(10) Uani 1 1 d . . .
H37A H 0.1380 0.1503 0.5109 0.043 Uiso 1 1 calc R . .
C38 C 0.5450(4) 0.22805(11) -0.0078(4) 0.0417(11) Uani 1 1 d . . .
H38A H 0.5716 0.2499 0.0170 0.050 Uiso 1 1 calc R . .
C39 C 0.6995(4) 0.23885(11) 0.5816(4) 0.0421(11) Uani 1 1 d . . .
H39A H 0.6458 0.2578 0.5961 0.051 Uiso 1 1 calc R . .
C40 C 0.7204(4) 0.23065(13) 0.2052(4) 0.0553(14) Uani 1 1 d . . .
H40A H 0.7481 0.2265 0.1297 0.083 Uiso 1 1 calc R . .
H40B H 0.7813 0.2200 0.2571 0.083 Uiso 1 1 calc R . .
H40C H 0.7176 0.2552 0.2189 0.083 Uiso 1 1 calc R . .
C41 C 0.7976(5) 0.23050(13) 0.6544(4) 0.0515(13) Uani 1 1 d . . .
H41A H 0.8105 0.2437 0.7192 0.062 Uiso 1 1 calc R . .
C42 C 0.4678(4) 0.16630(12) -0.0806(4) 0.0448(11) Uani 1 1 d . . .
H42A H 0.4402 0.1443 -0.1039 0.054 Uiso 1 1 calc R . .
C43 C 0.6160(4) 0.29653(10) 0.3903(4) 0.0382(10) Uani 1 1 d . . .
H43A H 0.7005 0.2887 0.3761 0.046 Uiso 1 1 calc R . .
C44 C 0.2635(4) 0.18509(10) 0.5721(3) 0.0365(10) Uani 1 1 d . . .
H44A H 0.2306 0.1853 0.6446 0.044 Uiso 1 1 calc R . .
C45 C 0.6791(4) 0.21944(10) 0.4863(3) 0.0311(9) Uani 1 1 d . . .
C46 C 0.4893(5) 0.19113(14) -0.1563(4) 0.0524(13) Uani 1 1 d . . .
H46A H 0.4789 0.1867 -0.2328 0.063 Uiso 1 1 calc R . .
C47 C 0.5912(5) 0.33094(11) 0.3952(4) 0.0456(12) Uani 1 1 d . . .
H47A H 0.6593 0.3467 0.3848 0.055 Uiso 1 1 calc R . .
C48 C 0.2502(4) 0.16283(11) 0.3837(3) 0.0332(10) Uani 1 1 d . . .
C49 C 0.4714(5) 0.34286(11) 0.4144(4) 0.0484(12) Uani 1 1 d . . .
H49A H 0.4559 0.3667 0.4165 0.058 Uiso 1 1 calc R . .
C50 C 0.8764(5) 0.20342(13) 0.6344(4) 0.0518(13) Uani 1 1 d . . .
H50A H 0.9436 0.1978 0.6851 0.062 Uiso 1 1 calc R . .
C51 C 0.8578(4) 0.18445(13) 0.5406(4) 0.0533(13) Uani 1 1 d . . .
H51A H 0.9126 0.1657 0.5266 0.064 Uiso 1 1 calc R . .
C52 C 0.1919(5) 0.13816(13) 0.2990(4) 0.0493(13) Uani 1 1 d . . .
C53 C 0.3721(5) 0.32027(11) 0.4310(4) 0.0478(12) Uani 1 1 d . . .
H53A H 0.2882 0.3285 0.4454 0.057 Uiso 1 1 calc R . .
C54 C 0.0840(6) 0.11669(17) 0.3483(5) 0.086(2) Uani 1 1 d . . .
H54A H 0.0152 0.1317 0.3730 0.130 Uiso 1 1 calc R . .
H54B H 0.1181 0.1036 0.4111 0.130 Uiso 1 1 calc R . .
H54C H 0.0500 0.1010 0.2923 0.130 Uiso 1 1 calc R . .
C55 C 0.1365(6) 0.15793(17) 0.2004(4) 0.083(2) Uani 1 1 d . . .
H55A H 0.2045 0.1716 0.1673 0.124 Uiso 1 1 calc R . .
H55B H 0.0677 0.1730 0.2252 0.124 Uiso 1 1 calc R . .
H55C H 0.1019 0.1419 0.1457 0.124 Uiso 1 1 calc R . .
C56 C 0.2958(6) 0.11296(13) 0.2613(4) 0.0658(17) Uani 1 1 d . . .
H56A H 0.3670 0.1256 0.2290 0.099 Uiso 1 1 calc R . .
H56B H 0.2588 0.0974 0.2062 0.099 Uiso 1 1 calc R . .
H56C H 0.3277 0.0998 0.3248 0.099 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 1.910(2) . ?
Ni1 C7 1.926(4) . ?
Ni1 N1 1.951(3) . ?
Ni1 P1 2.1071(11) . ?
P1 C2 1.799(4) . ?
P1 C9 1.821(4) . ?
P1 C3 1.827(4) . ?
N1 C18 1.312(5) . ?
N1 C15 1.337(5) . ?
O1 C1 1.315(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.434(5) . ?
C2 C4 1.399(5) . ?
C3 C11 1.378(5) . ?
C3 C10 1.392(5) . ?
C4 C5 1.371(5) . ?
C4 H4A 0.9500 . ?
C5 C13 1.400(6) . ?
C5 H5A 0.9500 . ?
C6 C13 1.381(5) . ?
C6 C8 1.531(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C19 1.526(6) . ?
C8 C22 1.534(5) . ?
C8 C24 1.537(6) . ?
C9 C17 1.382(6) . ?
C9 C14 1.386(5) . ?
C10 C20 1.376(6) . ?
C10 H10A 0.9500 . ?
C11 C16 1.402(6) . ?
C11 H11A 0.9500 . ?
C12 C16 1.367(6) . ?
C12 C20 1.376(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C26 1.389(6) . ?
C14 H14A 0.9500 . ?
C15 C27 1.387(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C25 1.365(6) . ?
C17 H17A 0.9500 . ?
C18 C21 1.371(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9500 . ?
C21 C28 1.358(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.365(6) . ?
C23 C25 1.382(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.373(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
Ni2 O2 1.922(3) . ?
Ni2 C40 1.929(4) . ?
Ni2 N2 1.957(3) . ?
Ni2 P2 2.0999(12) . ?
P2 C29 1.795(4) . ?
P2 C45 1.814(4) . ?
P2 C33 1.822(4) . ?
N2 C38 1.335(5) . ?
N2 C30 1.345(5) . ?
O2 C34 1.324(4) . ?
C29 C35 1.397(5) . ?
C29 C34 1.402(5) . ?
C30 C42 1.373(6) . ?
C30 H30A 0.9500 . ?
C31 C33 1.387(6) . ?
C31 C53 1.393(6) . ?
C31 H31A 0.9500 . ?
C32 C46 1.374(7) . ?
C32 C38 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 C43 1.395(6) . ?
C34 C48 1.426(5) . ?
C35 C44 1.361(5) . ?
C35 H35A 0.9500 . ?
C36 C51 1.373(6) . ?
C36 C45 1.389(6) . ?
C36 H36A 0.9500 . ?
C37 C48 1.384(6) . ?
C37 C44 1.394(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C41 1.379(6) . ?
C39 C45 1.399(6) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C50 1.367(7) . ?
C41 H41A 0.9500 . ?
C42 C46 1.361(7) . ?
C42 H42A 0.9500 . ?
C43 C47 1.377(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C49 1.356(6) . ?
C47 H47A 0.9500 . ?
C48 C52 1.530(6) . ?
C49 C53 1.380(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.372(7) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C55 1.532(7) . ?
C52 C54 1.534(6) . ?
C52 C56 1.541(7) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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 C7 177.90(17) . . ?
O1 Ni1 N1 88.99(12) . . ?
C7 Ni1 N1 90.21(16) . . ?
O1 Ni1 P1 87.25(8) . . ?
C7 Ni1 P1 93.57(13) . . ?
N1 Ni1 P1 176.21(10) . . ?
C2 P1 C9 108.79(17) . . ?
C2 P1 C3 107.27(18) . . ?
C9 P1 C3 104.89(17) . . ?
C2 P1 Ni1 100.64(13) . . ?
C9 P1 Ni1 118.36(13) . . ?
C3 P1 Ni1 116.24(12) . . ?
C18 N1 C15 118.1(4) . . ?
C18 N1 Ni1 121.8(3) . . ?
C15 N1 Ni1 120.0(3) . . ?
C1 O1 Ni1 120.1(2) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 C6 121.4(3) . . ?
C2 C1 C6 118.5(3) . . ?
C4 C2 C1 121.9(3) . . ?
C4 C2 P1 127.0(3) . . ?
C1 C2 P1 111.1(3) . . ?
C11 C3 C10 118.4(4) . . ?
C11 C3 P1 122.8(3) . . ?
C10 C3 P1 118.8(3) . . ?
C5 C4 C2 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C2 C4 H4A 120.3 . . ?
C4 C5 C13 118.9(4) . . ?
C4 C5 H5A 120.6 . . ?
C13 C5 H5A 120.6 . . ?
C13 C6 C1 116.8(4) . . ?
C13 C6 C8 122.7(3) . . ?
C1 C6 C8 120.4(3) . . ?
Ni1 C7 H7A 109.5 . . ?
Ni1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Ni1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C8 C6 109.9(3) . . ?
C19 C8 C22 108.4(3) . . ?
C6 C8 C22 112.0(4) . . ?
C19 C8 C24 109.3(4) . . ?
C6 C8 C24 110.3(3) . . ?
C22 C8 C24 106.8(4) . . ?
C17 C9 C14 118.4(4) . . ?
C17 C9 P1 118.2(3) . . ?
C14 C9 P1 123.5(3) . . ?
C20 C10 C3 120.7(4) . . ?
C20 C10 H10A 119.6 . . ?
C3 C10 H10A 119.6 . . ?
C3 C11 C16 120.7(4) . . ?
C3 C11 H11A 119.7 . . ?
C16 C11 H11A 119.7 . . ?
C16 C12 C20 119.9(4) . . ?
C16 C12 H12A 120.1 . . ?
C20 C12 H12A 120.1 . . ?
C6 C13 C5 124.3(4) . . ?
C6 C13 H13A 117.9 . . ?
C5 C13 H13A 117.9 . . ?
C9 C14 C26 120.5(4) . . ?
C9 C14 H14A 119.7 . . ?
C26 C14 H14A 119.7 . . ?
N1 C15 C27 121.5(5) . . ?
N1 C15 H15A 119.2 . . ?
C27 C15 H15A 119.2 . . ?
C12 C16 C11 119.8(4) . . ?
C12 C16 H16A 120.1 . . ?
C11 C16 H16A 120.1 . . ?
C25 C17 C9 121.0(4) . . ?
C25 C17 H17A 119.5 . . ?
C9 C17 H17A 119.5 . . ?
N1 C18 C21 123.2(4) . . ?
N1 C18 H18A 118.4 . . ?
C21 C18 H18A 118.4 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C12 120.5(4) . . ?
C10 C20 H20A 119.8 . . ?
C12 C20 H20A 119.8 . . ?
C28 C21 C18 119.6(5) . . ?
C28 C21 H21A 120.2 . . ?
C18 C21 H21A 120.2 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 119.7(4) . . ?
C26 C23 H23A 120.1 . . ?
C25 C23 H23A 120.1 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C23 120.3(4) . . ?
C17 C25 H25A 119.8 . . ?
C23 C25 H25A 119.8 . . ?
C23 C26 C14 120.0(4) . . ?
C23 C26 H26A 120.0 . . ?
C14 C26 H26A 120.0 . . ?
C28 C27 C15 119.4(5) . . ?
C28 C27 H27A 120.3 . . ?
C15 C27 H27A 120.3 . . ?
C21 C28 C27 118.0(5) . . ?
C21 C28 H28A 121.0 . . ?
C27 C28 H28A 121.0 . . ?
O2 Ni2 C40 170.31(19) . . ?
O2 Ni2 N2 90.23(13) . . ?
C40 Ni2 N2 92.59(18) . . ?
O2 Ni2 P2 87.35(9) . . ?
C40 Ni2 P2 91.74(15) . . ?
N2 Ni2 P2 167.97(10) . . ?
C29 P2 C45 106.95(18) . . ?
C29 P2 C33 107.98(17) . . ?
C45 P2 C33 103.60(18) . . ?
C29 P2 Ni2 100.88(13) . . ?
C45 P2 Ni2 122.46(14) . . ?
C33 P2 Ni2 114.13(13) . . ?
C38 N2 C30 117.3(4) . . ?
C38 N2 Ni2 122.2(3) . . ?
C30 N2 Ni2 120.4(3) . . ?
C34 O2 Ni2 119.8(2) . . ?
C35 C29 C34 121.6(4) . . ?
C35 C29 P2 126.2(3) . . ?
C34 C29 P2 112.1(3) . . ?
N2 C30 C42 122.6(4) . . ?
N2 C30 H30A 118.7 . . ?
C42 C30 H30A 118.7 . . ?
C33 C31 C53 120.5(4) . . ?
C33 C31 H31A 119.7 . . ?
C53 C31 H31A 119.7 . . ?
C46 C32 C38 119.3(4) . . ?
C46 C32 H32A 120.3 . . ?
C38 C32 H32A 120.3 . . ?
C31 C33 C43 118.4(4) . . ?
C31 C33 P2 121.6(3) . . ?
C43 C33 P2 119.9(3) . . ?
O2 C34 C29 119.6(3) . . ?
O2 C34 C48 121.7(4) . . ?
C29 C34 C48 118.7(3) . . ?
C44 C35 C29 119.9(4) . . ?
C44 C35 H35A 120.1 . . ?
C29 C35 H35A 120.1 . . ?
C51 C36 C45 120.3(4) . . ?
C51 C36 H36A 119.9 . . ?
C45 C36 H36A 119.9 . . ?
C48 C37 C44 123.8(4) . . ?
C48 C37 H37A 118.1 . . ?
C44 C37 H37A 118.1 . . ?
N2 C38 C32 122.5(4) . . ?
N2 C38 H38A 118.7 . . ?
C32 C38 H38A 118.7 . . ?
C41 C39 C45 120.1(4) . . ?
C41 C39 H39A 120.0 . . ?
C45 C39 H39A 120.0 . . ?
Ni2 C40 H40A 109.5 . . ?
Ni2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Ni2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C41 C39 120.7(5) . . ?
C50 C41 H41A 119.6 . . ?
C39 C41 H41A 119.6 . . ?
C46 C42 C30 119.7(5) . . ?
C46 C42 H42A 120.2 . . ?
C30 C42 H42A 120.2 . . ?
C47 C43 C33 120.1(4) . . ?
C47 C43 H43A 120.0 . . ?
C33 C43 H43A 120.0 . . ?
C35 C44 C37 118.9(4) . . ?
C35 C44 H44A 120.6 . . ?
C37 C44 H44A 120.6 . . ?
C36 C45 C39 118.4(4) . . ?
C36 C45 P2 118.9(3) . . ?
C39 C45 P2 122.7(3) . . ?
C42 C46 C32 118.4(5) . . ?
C42 C46 H46A 120.8 . . ?
C32 C46 H46A 120.8 . . ?
C49 C47 C43 121.3(4) . . ?
C49 C47 H47A 119.3 . . ?
C43 C47 H47A 119.3 . . ?
C37 C48 C34 117.0(4) . . ?
C37 C48 C52 122.1(4) . . ?
C34 C48 C52 120.8(3) . . ?
C47 C49 C53 119.8(4) . . ?
C47 C49 H49A 120.1 . . ?
C53 C49 H49A 120.1 . . ?
C41 C50 C51 119.6(5) . . ?
C41 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C50 C51 C36 120.9(4) . . ?
C50 C51 H51A 119.6 . . ?
C36 C51 H51A 119.6 . . ?
C48 C52 C55 110.1(4) . . ?
C48 C52 C54 111.7(4) . . ?
C55 C52 C54 108.4(4) . . ?
C48 C52 C56 109.5(4) . . ?
C55 C52 C56 110.5(4) . . ?
C54 C52 C56 106.6(5) . . ?
C49 C53 C31 119.8(4) . . ?
C49 C53 H53A 120.1 . . ?
C31 C53 H53A 120.1 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ni503
_database_code_depnum_ccdc_archive 'CCDC 1042180'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(6-pentafluorophenyl-2-(diphenylphosphanyl)phenolato-O,P)-methyl-pyridine-nickel
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H21 F5 N Ni O P'
_chemical_formula_weight         596.16

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'
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'
F F 0.0171 0.0103 '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           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0396(13)
_cell_length_b                   13.6829(13)
_cell_length_c                   14.8362(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.474(2)
_cell_angle_gamma                90.00
_cell_volume                     2652.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            13917
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         26.03
_reflns_number_total             5207
_reflns_number_gt                4058
_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)+(0.0798P)²+1.0903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5207
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 1.05391(3) 0.47195(3) 0.18709(3) 0.04203(16) Uani 1 1 d . . .
P1 P 0.99541(6) 0.36207(6) 0.25278(6) 0.0395(2) Uani 1 1 d . . .
O1 O 0.91728(16) 0.52433(15) 0.13353(15) 0.0382(5) Uani 1 1 d . . .
F5 F 0.85041(15) 0.71413(14) 0.16986(13) 0.0507(5) Uani 1 1 d . . .
F1 F 0.59151(16) 0.52426(16) -0.05496(16) 0.0636(6) Uani 1 1 d . . .
N1 N 1.0998(2) 0.5777(2) 0.12521(19) 0.0450(7) Uani 1 1 d . . .
F4 F 0.8124(2) 0.85821(16) 0.03975(18) 0.0822(8) Uani 1 1 d . . .
C6 C 0.7479(2) 0.5307(2) 0.1328(2) 0.0374(7) Uani 1 1 d . . .
F2 F 0.55250(18) 0.6705(2) -0.18383(16) 0.0799(8) Uani 1 1 d . . .
C2 C 0.8667(2) 0.4071(2) 0.2253(2) 0.0372(7) Uani 1 1 d . . .
C12 C 0.7774(3) 0.7001(2) 0.0819(2) 0.0428(8) Uani 1 1 d . . .
C4 C 0.6987(3) 0.4156(3) 0.2316(2) 0.0467(8) Uani 1 1 d . . .
H4A H 0.6488 0.3921 0.2556 0.056 Uiso 1 1 calc R . .
C1 C 0.8475(2) 0.4887(2) 0.1633(2) 0.0365(7) Uani 1 1 d . . .
C7 C 0.7236(2) 0.6131(2) 0.0629(2) 0.0387(7) Uani 1 1 d . . .
C9 C 0.6268(3) 0.6808(3) -0.0961(3) 0.0560(9) Uani 1 1 d . . .
C5 C 0.6759(3) 0.4939(3) 0.1671(3) 0.0447(8) Uani 1 1 d . . .
H5A H 0.6097 0.5225 0.1464 0.054 Uiso 1 1 calc R . .
C3 C 0.7936(3) 0.3725(2) 0.2603(2) 0.0425(8) Uani 1 1 d . . .
H3A H 0.8093 0.3189 0.3041 0.051 Uiso 1 1 calc R . .
F3 F 0.6637(2) 0.8387(2) -0.13736(19) 0.0946(9) Uani 1 1 d . . .
C13 C 0.9893(3) 0.2393(3) 0.2038(3) 0.0494(9) Uani 1 1 d . . .
C8 C 0.6472(2) 0.6061(3) -0.0290(2) 0.0465(8) Uani 1 1 d . . .
C19 C 1.0470(2) 0.3456(3) 0.3838(2) 0.0469(8) Uani 1 1 d . . .
C18 C 0.9026(3) 0.1821(3) 0.1777(3) 0.0613(10) Uani 1 1 d . . .
H18A H 0.8430 0.2069 0.1856 0.074 Uiso 1 1 calc R . .
C25 C 1.0704(3) 0.6687(3) 0.1363(3) 0.0533(9) Uani 1 1 d . . .
H25A H 1.0235 0.6775 0.1683 0.064 Uiso 1 1 calc R . .
C10 C 0.6826(3) 0.7651(3) -0.0731(3) 0.0610(10) Uani 1 1 d . . .
C29 C 1.1633(3) 0.5676(3) 0.0769(3) 0.0601(10) Uani 1 1 d . . .
H29A H 1.1837 0.5036 0.0667 0.072 Uiso 1 1 calc R . .
C11 C 0.7589(3) 0.7752(3) 0.0164(3) 0.0555(9) Uani 1 1 d . . .
C14 C 1.0733(4) 0.2035(4) 0.1853(5) 0.104(2) Uani 1 1 d . . .
H14A H 1.1325 0.2431 0.1990 0.125 Uiso 1 1 calc R . .
C28 C 1.2004(4) 0.6458(4) 0.0411(3) 0.0751(14) Uani 1 1 d . . .
H28A H 1.2444 0.6355 0.0062 0.090 Uiso 1 1 calc R . .
C26 C 1.1058(3) 0.7499(3) 0.1032(3) 0.0644(11) Uani 1 1 d . . .
H26A H 1.0837 0.8134 0.1126 0.077 Uiso 1 1 calc R . .
C24 C 1.0476(3) 0.2557(4) 0.4272(3) 0.0650(11) Uani 1 1 d . . .
H24A H 1.0243 0.1991 0.3882 0.078 Uiso 1 1 calc R . .
C27 C 1.1734(3) 0.7380(4) 0.0565(3) 0.0700(12) Uani 1 1 d . . .
H27A H 1.2008 0.7932 0.0354 0.084 Uiso 1 1 calc R . .
C20 C 1.0820(3) 0.4280(4) 0.4399(3) 0.0727(12) Uani 1 1 d . . .
H20A H 1.0842 0.4895 0.4110 0.087 Uiso 1 1 calc R . .
C17 C 0.9006(4) 0.0891(3) 0.1401(3) 0.0731(12) Uani 1 1 d . . .
H17A H 0.8403 0.0505 0.1237 0.088 Uiso 1 1 calc R . .
C16 C 0.9850(5) 0.0528(3) 0.1266(4) 0.0941(17) Uani 1 1 d . . .
H16A H 0.9842 -0.0119 0.1031 0.113 Uiso 1 1 calc R . .
C22 C 1.1138(4) 0.3286(6) 0.5832(3) 0.096(2) Uani 1 1 d . . .
H22A H 1.1356 0.3231 0.6516 0.115 Uiso 1 1 calc R . .
C23 C 1.0817(3) 0.2479(5) 0.5265(3) 0.0855(16) Uani 1 1 d . . .
H23A H 1.0830 0.1858 0.5556 0.103 Uiso 1 1 calc R . .
C15 C 1.0714(5) 0.1098(5) 0.1468(6) 0.128(3) Uani 1 1 d . . .
H15A H 1.1291 0.0857 0.1347 0.153 Uiso 1 1 calc R . .
C21 C 1.1144(4) 0.4181(5) 0.5413(4) 0.1006(19) Uani 1 1 d . . .
H21A H 1.1371 0.4741 0.5813 0.121 Uiso 1 1 calc R . .
C30 C 1.1928(3) 0.4258(4) 0.2501(4) 0.0830(15) Uani 1 1 d . . .
H30A H 1.2393 0.4670 0.2309 0.125 Uiso 1 1 calc R . .
H30B H 1.1976 0.3581 0.2307 0.125 Uiso 1 1 calc R . .
H30C H 1.2117 0.4290 0.3205 0.125 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 1.926(2) . ?
Ni1 C30 1.933(4) . ?
Ni1 N1 1.945(3) . ?
Ni1 P1 2.1145(10) . ?
P1 C2 1.809(3) . ?
P1 C13 1.821(4) . ?
P1 C19 1.823(3) . ?
O1 C1 1.307(4) . ?
F5 C12 1.346(4) . ?
F1 C8 1.339(4) . ?
N1 C29 1.340(4) . ?
N1 C25 1.341(5) . ?
F4 C11 1.336(4) . ?
C6 C5 1.383(5) . ?
C6 C1 1.424(4) . ?
C6 C7 1.484(4) . ?
F2 C9 1.344(4) . ?
C2 C3 1.391(4) . ?
C2 C1 1.409(4) . ?
C12 C11 1.372(5) . ?
C12 C7 1.382(5) . ?
C4 C3 1.375(5) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C7 C8 1.396(4) . ?
C9 C10 1.366(6) . ?
C9 C8 1.382(5) . ?
C5 H5A 0.9500 . ?
C3 H3A 0.9500 . ?
F3 C10 1.345(4) . ?
C13 C18 1.377(5) . ?
C13 C14 1.394(6) . ?
C19 C20 1.381(6) . ?
C19 C24 1.387(5) . ?
C18 C17 1.384(6) . ?
C18 H18A 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25A 0.9500 . ?
C10 C11 1.375(5) . ?
C29 C28 1.379(6) . ?
C29 H29A 0.9500 . ?
C14 C15 1.400(7) . ?
C14 H14A 0.9500 . ?
C28 C27 1.360(7) . ?
C28 H28A 0.9500 . ?
C26 C27 1.374(6) . ?
C26 H26A 0.9500 . ?
C24 C23 1.376(6) . ?
C24 H24A 0.9500 . ?
C27 H27A 0.9500 . ?
C20 C21 1.410(7) . ?
C20 H20A 0.9500 . ?
C17 C16 1.366(7) . ?
C17 H17A 0.9500 . ?
C16 C15 1.379(8) . ?
C16 H16A 0.9500 . ?
C22 C23 1.361(8) . ?
C22 C21 1.375(9) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C15 H15A 0.9500 . ?
C21 H21A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 C30 175.34(18) . . ?
O1 Ni1 N1 88.88(10) . . ?
C30 Ni1 N1 91.22(16) . . ?
O1 Ni1 P1 87.62(7) . . ?
C30 Ni1 P1 92.19(15) . . ?
N1 Ni1 P1 176.38(9) . . ?
C2 P1 C13 109.09(16) . . ?
C2 P1 C19 104.86(15) . . ?
C13 P1 C19 104.70(17) . . ?
C2 P1 Ni1 100.30(11) . . ?
C13 P1 Ni1 116.22(12) . . ?
C19 P1 Ni1 120.65(12) . . ?
C1 O1 Ni1 118.57(19) . . ?
C29 N1 C25 117.2(3) . . ?
C29 N1 Ni1 125.2(3) . . ?
C25 N1 Ni1 117.6(2) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 121.5(3) . . ?
C1 C6 C7 118.4(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 P1 127.8(3) . . ?
C1 C2 P1 110.7(2) . . ?
F5 C12 C11 117.3(3) . . ?
F5 C12 C7 119.1(3) . . ?
C11 C12 C7 123.6(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
O1 C1 C2 121.9(3) . . ?
O1 C1 C6 120.8(3) . . ?
C2 C1 C6 117.2(3) . . ?
C12 C7 C8 115.2(3) . . ?
C12 C7 C6 122.9(3) . . ?
C8 C7 C6 121.9(3) . . ?
F2 C9 C10 120.1(3) . . ?
F2 C9 C8 120.2(4) . . ?
C10 C9 C8 119.7(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 P1 123.0(3) . . ?
C14 C13 P1 118.9(3) . . ?
F1 C8 C9 117.7(3) . . ?
F1 C8 C7 119.9(3) . . ?
C9 C8 C7 122.4(3) . . ?
C20 C19 C24 120.3(4) . . ?
C20 C19 P1 117.1(3) . . ?
C24 C19 P1 122.5(3) . . ?
C13 C18 C17 121.4(4) . . ?
C13 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
N1 C25 C26 122.5(4) . . ?
N1 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
F3 C10 C9 120.6(4) . . ?
F3 C10 C11 119.4(4) . . ?
C9 C10 C11 119.9(3) . . ?
N1 C29 C28 123.0(4) . . ?
N1 C29 H29A 118.5 . . ?
C28 C29 H29A 118.5 . . ?
F4 C11 C12 120.7(3) . . ?
F4 C11 C10 120.1(3) . . ?
C12 C11 C10 119.2(3) . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C23 C24 C19 120.4(5) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
C19 C20 C21 118.0(5) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
Ni1 C30 H30A 109.5 . . ?
Ni1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Ni1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 1042181'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
cis-bis(6-t-butyl-2-(t-butyl-phenylphosphanyl)phenolato-O,P)-nickel
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 Ni O2 P2'
_chemical_formula_weight         685.47

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'
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                   12.9127(13)
_cell_length_b                   13.303(2)
_cell_length_c                   13.3881(13)
_cell_angle_alpha                98.806(2)
_cell_angle_beta                 114.932(2)
_cell_angle_gamma                107.871(2)
_cell_volume                     1875.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            10458
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.03
_reflns_number_total             7291
_reflns_number_gt                4107
_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)+(0.0477P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7291
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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
Ni1 Ni 0.77875(5) 0.25149(5) 0.22167(5) 0.02719(18) Uani 1 1 d . . .
P1 P 0.65827(11) 0.33268(10) 0.14301(10) 0.0275(3) Uani 1 1 d . . .
O1 O 0.8153(3) 0.2575(3) 0.1009(2) 0.0337(8) Uani 1 1 d . . .
C1 C 0.7658(4) 0.2664(4) -0.0895(4) 0.0323(11) Uani 1 1 d . . .
O2 O 0.9130(3) 0.2115(3) 0.2853(2) 0.0354(8) Uani 1 1 d . . .
P2 P 0.74066(11) 0.20616(10) 0.35532(10) 0.0274(3) Uani 1 1 d . . .
C2 C 0.5714(4) 0.3272(4) -0.0942(4) 0.0354(12) Uani 1 1 d . . .
H2 H 0.5072 0.3485 -0.0951 0.043 Uiso 1 1 calc R . .
C3 C 0.7439(4) 0.2757(4) 0.0061(4) 0.0283(11) Uani 1 1 d . . .
C4 C 0.5889(5) 0.3149(4) -0.1891(4) 0.0429(13) Uani 1 1 d . . .
H4 H 0.5355 0.3262 -0.2571 0.051 Uiso 1 1 calc R . .
C5 C 0.6852(4) 0.2858(4) -0.1850(4) 0.0390(13) Uani 1 1 d . . .
H5 H 0.6962 0.2789 -0.2511 0.047 Uiso 1 1 calc R . .
C6 C 0.6501(4) 0.3078(4) 0.0035(4) 0.0274(11) Uani 1 1 d . . .
C7 C 0.8861(4) 0.2000(4) 0.4464(4) 0.0278(11) Uani 1 1 d . . .
C8 C 0.9251(4) 0.1846(4) 0.5556(4) 0.0298(11) Uani 1 1 d . . .
H8 H 0.8788 0.1880 0.5945 0.036 Uiso 1 1 calc R . .
C9 C 1.0960(4) 0.1585(4) 0.5463(4) 0.0351(12) Uani 1 1 d . . .
H9 H 1.1685 0.1442 0.5819 0.042 Uiso 1 1 calc R . .
C10 C 1.0312(4) 0.1645(4) 0.6061(4) 0.0358(12) Uani 1 1 d . . .
H10 H 1.0595 0.1549 0.6805 0.043 Uiso 1 1 calc R . .
C11 C 1.0614(4) 0.1720(4) 0.4382(4) 0.0281(11) Uani 1 1 d . . .
C12 C 0.9524(4) 0.1957(4) 0.3878(4) 0.0278(11) Uani 1 1 d . . .
C13 C 0.8734(4) 0.2383(4) -0.0847(4) 0.0356(12) Uani 1 1 d . . .
C14 C 0.8586(5) 0.1254(4) -0.0649(4) 0.0456(14) Uani 1 1 d . . .
H14A H 0.8549 0.1278 0.0070 0.068 Uiso 1 1 calc R . .
H14B H 0.9303 0.1101 -0.0582 0.068 Uiso 1 1 calc R . .
H14C H 0.7809 0.0663 -0.1309 0.068 Uiso 1 1 calc R . .
C15 C 0.9982(4) 0.3299(4) 0.0159(4) 0.0512(15) Uani 1 1 d . . .
H15A H 1.0078 0.4022 0.0036 0.077 Uiso 1 1 calc R . .
H15B H 1.0678 0.3128 0.0185 0.077 Uiso 1 1 calc R . .
H15C H 0.9988 0.3331 0.0897 0.077 Uiso 1 1 calc R . .
C16 C 1.1343(4) 0.1658(4) 0.3739(4) 0.0336(12) Uani 1 1 d . . .
C17 C 1.1891(5) 0.2800(4) 0.3618(5) 0.0507(14) Uani 1 1 d . . .
H17A H 1.2361 0.2762 0.3209 0.076 Uiso 1 1 calc R . .
H17B H 1.2454 0.3363 0.4394 0.076 Uiso 1 1 calc R . .
H17C H 1.1208 0.3004 0.3173 0.076 Uiso 1 1 calc R . .
C18 C 0.7453(4) 0.4880(4) 0.2158(4) 0.0320(11) Uani 1 1 d . . .
C19 C 0.8628(4) 0.5228(4) 0.2032(4) 0.0446(13) Uani 1 1 d . . .
H19A H 0.9162 0.6022 0.2475 0.067 Uiso 1 1 calc R . .
H19B H 0.8379 0.5100 0.1207 0.067 Uiso 1 1 calc R . .
H19C H 0.9093 0.4783 0.2333 0.067 Uiso 1 1 calc R . .
C20 C 0.7877(5) 0.5184(4) 0.3461(4) 0.0452(14) Uani 1 1 d . . .
H20A H 0.8335 0.5997 0.3830 0.068 Uiso 1 1 calc R . .
H20B H 0.8427 0.4824 0.3825 0.068 Uiso 1 1 calc R . .
H20C H 0.7141 0.4927 0.3561 0.068 Uiso 1 1 calc R . .
C21 C 0.6673(5) 0.5500(4) 0.1566(4) 0.0516(15) Uani 1 1 d . . .
H21A H 0.5913 0.5282 0.1632 0.077 Uiso 1 1 calc R . .
H21B H 0.6437 0.5305 0.0741 0.077 Uiso 1 1 calc R . .
H21C H 0.7170 0.6308 0.1947 0.077 Uiso 1 1 calc R . .
C22 C 0.4967(4) 0.2875(4) 0.1109(4) 0.0309(11) Uani 1 1 d . . .
C23 C 0.4083(4) 0.1908(4) 0.0176(4) 0.0414(13) Uani 1 1 d . . .
H23 H 0.4334 0.1545 -0.0291 0.050 Uiso 1 1 calc R . .
C24 C 0.4559(5) 0.3408(5) 0.1751(5) 0.0514(15) Uani 1 1 d . . .
H24 H 0.5144 0.4071 0.2397 0.062 Uiso 1 1 calc R . .
C25 C 0.7097(4) 0.2923(4) 0.4482(4) 0.0288(11) Uani 1 1 d . . .
C26 C 0.5897(5) 0.2824(4) 0.4196(4) 0.0429(13) Uani 1 1 d . . .
H26 H 0.5198 0.2268 0.3498 0.051 Uiso 1 1 calc R . .
C27 C 0.8102(5) 0.3749(4) 0.5506(4) 0.0363(12) Uani 1 1 d . . .
H27 H 0.8935 0.3840 0.5717 0.044 Uiso 1 1 calc R . .
C28 C 0.7898(5) 0.4440(4) 0.6219(4) 0.0479(14) Uani 1 1 d . . .
H28 H 0.8592 0.5000 0.6917 0.058 Uiso 1 1 calc R . .
C29 C 0.5857(5) 0.0275(4) 0.3906(4) 0.0479(14) Uani 1 1 d . . .
H29A H 0.5289 -0.0518 0.3603 0.072 Uiso 1 1 calc R . .
H29B H 0.5441 0.0728 0.4073 0.072 Uiso 1 1 calc R . .
H29C H 0.6620 0.0420 0.4624 0.072 Uiso 1 1 calc R . .
C30 C 0.6204(4) 0.0583(4) 0.2993(4) 0.0353(12) Uani 1 1 d . . .
C31 C 0.6803(5) -0.0176(4) 0.2697(4) 0.0470(14) Uani 1 1 d . . .
H31A H 0.7511 -0.0118 0.3416 0.070 Uiso 1 1 calc R . .
H31B H 0.7101 0.0061 0.2174 0.070 Uiso 1 1 calc R . .
H31C H 0.6176 -0.0953 0.2314 0.070 Uiso 1 1 calc R . .
C32 C 0.5028(4) 0.0385(4) 0.1859(4) 0.0492(14) Uani 1 1 d . . .
H32A H 0.5273 0.0597 0.1295 0.074 Uiso 1 1 calc R . .
H32B H 0.4613 0.0839 0.2026 0.074 Uiso 1 1 calc R . .
H32C H 0.4450 -0.0407 0.1534 0.074 Uiso 1 1 calc R . .
C33 C 0.8780(5) 0.2298(5) -0.1982(4) 0.0614(17) Uani 1 1 d . . .
H33A H 0.8019 0.1674 -0.2622 0.092 Uiso 1 1 calc R . .
H33B H 0.9518 0.2170 -0.1893 0.092 Uiso 1 1 calc R . .
H33C H 0.8834 0.2995 -0.2157 0.092 Uiso 1 1 calc R . .
C34 C 1.0475(4) 0.0768(4) 0.2526(4) 0.0448(13) Uani 1 1 d . . .
H34A H 0.9765 0.0943 0.2085 0.067 Uiso 1 1 calc R . .
H34B H 1.0162 0.0032 0.2608 0.067 Uiso 1 1 calc R . .
H34C H 1.0943 0.0760 0.2111 0.067 Uiso 1 1 calc R . .
C35 C 1.2428(5) 0.1337(5) 0.4400(4) 0.0546(16) Uani 1 1 d . . .
H35A H 1.2822 0.1232 0.3931 0.082 Uiso 1 1 calc R . .
H35B H 1.2102 0.0640 0.4546 0.082 Uiso 1 1 calc R . .
H35C H 1.3051 0.1934 0.5145 0.082 Uiso 1 1 calc R . .
C36 C 0.6706(6) 0.4323(5) 0.5929(5) 0.0509(15) Uani 1 1 d . . .
H36 H 0.6570 0.4792 0.6426 0.061 Uiso 1 1 calc R . .
C37 C 0.5704(5) 0.3518(5) 0.4905(5) 0.0544(15) Uani 1 1 d . . .
H37 H 0.4876 0.3442 0.4689 0.065 Uiso 1 1 calc R . .
C38 C 0.3313(6) 0.2983(6) 0.1459(6) 0.073(2) Uani 1 1 d . . .
H38 H 0.3040 0.3368 0.1885 0.087 Uiso 1 1 calc R . .
C39 C 0.2465(5) 0.2003(6) 0.0550(6) 0.071(2) Uani 1 1 d . . .
H39 H 0.1613 0.1703 0.0367 0.086 Uiso 1 1 calc R . .
C40 C 0.2837(5) 0.1458(5) -0.0089(5) 0.0595(17) Uani 1 1 d . . .
H40 H 0.2251 0.0778 -0.0711 0.071 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 O2 1.865(3) . ?
Ni1 O1 1.872(3) . ?
Ni1 P1 2.1665(13) . ?
Ni1 P2 2.1675(13) . ?
P1 C6 1.799(4) . ?
P1 C22 1.815(4) . ?
P1 C18 1.875(5) . ?
O1 C3 1.328(4) . ?
C1 C5 1.389(6) . ?
C1 C3 1.418(6) . ?
C1 C13 1.525(6) . ?
O2 C12 1.323(5) . ?
P2 C7 1.793(4) . ?
P2 C25 1.812(4) . ?
P2 C30 1.880(5) . ?
C2 C4 1.375(6) . ?
C2 C6 1.398(5) . ?
C2 H2 0.9500 . ?
C3 C6 1.392(5) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C12 1.391(6) . ?
C7 C8 1.402(5) . ?
C8 C10 1.380(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.382(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.440(6) . ?
C11 C16 1.531(6) . ?
C13 C14 1.533(6) . ?
C13 C33 1.534(6) . ?
C13 C15 1.536(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.532(6) . ?
C16 C34 1.536(6) . ?
C16 C35 1.538(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.533(6) . ?
C18 C19 1.534(6) . ?
C18 C21 1.536(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(6) . ?
C22 C24 1.394(6) . ?
C23 C40 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C38 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 C27 1.391(6) . ?
C26 C37 1.373(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C36 1.369(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.538(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.539(6) . ?
C30 C31 1.546(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.380(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.376(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 H40 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
O2 Ni1 O1 85.02(12) . . ?
O2 Ni1 P1 164.74(11) . . ?
O1 Ni1 P1 84.81(9) . . ?
O2 Ni1 P2 85.37(10) . . ?
O1 Ni1 P2 166.02(10) . . ?
P1 Ni1 P2 106.50(5) . . ?
C6 P1 C22 105.4(2) . . ?
C6 P1 C18 105.0(2) . . ?
C22 P1 C18 110.4(2) . . ?
C6 P1 Ni1 99.38(14) . . ?
C22 P1 Ni1 124.36(16) . . ?
C18 P1 Ni1 109.88(14) . . ?
C3 O1 Ni1 122.2(3) . . ?
C5 C1 C3 116.0(4) . . ?
C5 C1 C13 123.0(4) . . ?
C3 C1 C13 121.0(4) . . ?
C12 O2 Ni1 122.1(3) . . ?
C7 P2 C25 107.5(2) . . ?
C7 P2 C30 104.2(2) . . ?
C25 P2 C30 108.3(2) . . ?
C7 P2 Ni1 99.10(15) . . ?
C25 P2 Ni1 123.87(15) . . ?
C30 P2 Ni1 111.73(15) . . ?
C4 C2 C6 118.5(4) . . ?
C4 C2 H2 120.7 . . ?
C6 C2 H2 120.7 . . ?
O1 C3 C6 119.1(4) . . ?
O1 C3 C1 120.5(4) . . ?
C6 C3 C1 120.4(4) . . ?
C2 C4 C5 119.7(4) . . ?
C2 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C1 C5 C4 123.6(4) . . ?
C1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C3 C6 C2 121.6(4) . . ?
C3 C6 P1 110.9(3) . . ?
C2 C6 P1 127.2(3) . . ?
C12 C7 C8 121.3(4) . . ?
C12 C7 P2 110.9(3) . . ?
C8 C7 P2 127.1(3) . . ?
C10 C8 C7 119.5(4) . . ?
C10 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C11 C9 C10 124.1(4) . . ?
C11 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C8 C10 C9 118.9(4) . . ?
C8 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C11 C12 116.4(4) . . ?
C9 C11 C16 123.4(4) . . ?
C12 C11 C16 120.1(4) . . ?
O2 C12 C7 119.5(4) . . ?
O2 C12 C11 120.8(4) . . ?
C7 C12 C11 119.6(4) . . ?
C1 C13 C14 110.3(4) . . ?
C1 C13 C33 112.2(4) . . ?
C14 C13 C33 107.3(4) . . ?
C1 C13 C15 109.2(4) . . ?
C14 C13 C15 109.3(4) . . ?
C33 C13 C15 108.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C17 109.4(4) . . ?
C11 C16 C34 110.3(4) . . ?
C17 C16 C34 109.7(4) . . ?
C11 C16 C35 111.5(4) . . ?
C17 C16 C35 108.5(4) . . ?
C34 C16 C35 107.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 108.1(4) . . ?
C20 C18 C21 111.4(4) . . ?
C19 C18 C21 108.4(4) . . ?
C20 C18 P1 110.4(3) . . ?
C19 C18 P1 106.5(3) . . ?
C21 C18 P1 111.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 117.9(4) . . ?
C23 C22 P1 117.2(3) . . ?
C24 C22 P1 124.9(4) . . ?
C22 C23 C40 121.3(5) . . ?
C22 C23 H23 119.3 . . ?
C40 C23 H23 119.3 . . ?
C38 C24 C22 120.7(5) . . ?
C38 C24 H24 119.7 . . ?
C22 C24 H24 119.7 . . ?
C26 C25 C27 118.1(4) . . ?
C26 C25 P2 122.8(4) . . ?
C27 C25 P2 119.1(4) . . ?
C37 C26 C25 121.1(5) . . ?
C37 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C25 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C25 C27 H27 119.8 . . ?
C36 C28 C27 120.7(5) . . ?
C36 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C32 110.9(4) . . ?
C29 C30 C31 108.8(4) . . ?
C32 C30 C31 107.7(4) . . ?
C29 C30 P2 112.3(3) . . ?
C32 C30 P2 110.5(3) . . ?
C31 C30 P2 106.4(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C33 H33A 109.5 . . ?
C13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C35 H35A 109.5 . . ?
C16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C37 119.3(5) . . ?
C28 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C26 C37 C36 120.4(5) . . ?
C26 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C24 120.1(6) . . ?
C39 C38 H38 120.0 . . ?
C24 C38 H38 120.0 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C23 119.4(6) . . ?
C39 C40 H40 120.3 . . ?
C23 C40 H40 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sjb1
_database_code_depnum_ccdc_archive 'CCDC 1042182'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(6-t-butyl-2-(t-butyl-phenylphosphanyl)phenolato-O,P)-hydroxyl-pyridine-nickel
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H32 N Ni O2 P'
_chemical_formula_weight         468.20

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'
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'
N N 0.0061 0.0033 '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           Monoclinic
_symmetry_space_group_name_H-M   C2/C

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.683(3)
_cell_length_b                   10.7807(10)
_cell_length_c                   16.0669(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.753(2)
_cell_angle_gamma                90.00
_cell_volume                     4942.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            13806
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4355
_reflns_number_gt                2794
_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)+(0.0547P)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         4355
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Ni1 Ni 0.161609(18) 0.42330(5) 0.36896(3) 0.02939(18) Uani 1 1 d . . .
P1 P 0.16056(4) 0.57651(10) 0.28533(7) 0.0292(3) Uani 1 1 d . . .
O1 O 0.11347(9) 0.3524(2) 0.25943(17) 0.0311(7) Uani 1 1 d . . .
N1 N 0.15934(12) 0.2740(3) 0.4392(2) 0.0319(8) Uani 1 1 d . . .
O2 O 0.21382(10) 0.5068(3) 0.48133(18) 0.0398(8) Uani 1 1 d . . .
C1 C 0.10363(13) 0.4025(3) 0.1772(3) 0.0278(9) Uani 1 1 d . . .
C3 C 0.12016(14) 0.5620(4) 0.0864(3) 0.0345(10) Uani 1 1 d . . .
H3 H 0.1365 0.6349 0.0843 0.041 Uiso 1 1 calc R . .
C16 C 0.23184(14) 0.5720(4) 0.2286(3) 0.0344(10) Uani 1 1 d . . .
H16 H 0.2136 0.5080 0.1884 0.041 Uiso 1 1 calc R . .
C15 C 0.21570(14) 0.6293(4) 0.2868(3) 0.0308(10) Uani 1 1 d . . .
C5 C 0.06515(14) 0.4015(4) 0.0111(3) 0.0368(11) Uani 1 1 d . . .
H5 H 0.0435 0.3650 -0.0452 0.044 Uiso 1 1 calc R . .
C6 C 0.07004(13) 0.3486(4) 0.0938(3) 0.0295(10) Uani 1 1 d . . .
C20 C 0.24469(16) 0.7188(4) 0.3480(3) 0.0416(11) Uani 1 1 d . . .
H20 H 0.2352 0.7581 0.3900 0.050 Uiso 1 1 calc R . .
C2 C 0.12656(13) 0.5119(4) 0.1720(2) 0.0295(9) Uani 1 1 d . . .
C25 C 0.19537(16) 0.2339(4) 0.5163(3) 0.0424(11) Uani 1 1 d . . .
H25 H 0.2240 0.2788 0.5389 0.051 Uiso 1 1 calc R . .
C19 C 0.28665(16) 0.7504(4) 0.3483(3) 0.0471(13) Uani 1 1 d . . .
H19 H 0.3059 0.8108 0.3910 0.057 Uiso 1 1 calc R . .
C17 C 0.27372(15) 0.6060(4) 0.2280(3) 0.0430(12) Uani 1 1 d . . .
H17 H 0.2835 0.5672 0.1863 0.052 Uiso 1 1 calc R . .
C4 C 0.09033(14) 0.5051(4) 0.0064(3) 0.0392(11) Uani 1 1 d . . .
H4 H 0.0868 0.5359 -0.0517 0.047 Uiso 1 1 calc R . .
C18 C 0.30137(15) 0.6961(4) 0.2879(3) 0.0414(12) Uani 1 1 d . . .
H18 H 0.3301 0.7203 0.2874 0.050 Uiso 1 1 calc R . .
C11 C 0.12593(16) 0.7138(4) 0.2930(3) 0.0418(12) Uani 1 1 d . . .
C22 C 0.11457(18) 0.1059(4) 0.4562(3) 0.0521(13) Uani 1 1 d . . .
H22 H 0.0854 0.0635 0.4339 0.063 Uiso 1 1 calc R . .
C21 C 0.11943(16) 0.2095(4) 0.4105(3) 0.0409(11) Uani 1 1 d . . .
H21 H 0.0933 0.2360 0.3562 0.049 Uiso 1 1 calc R . .
C23 C 0.1519(2) 0.0649(4) 0.5337(4) 0.0553(14) Uani 1 1 d . . .
H23 H 0.1494 -0.0071 0.5653 0.066 Uiso 1 1 calc R . .
C24 C 0.19285(19) 0.1299(5) 0.5646(3) 0.0546(14) Uani 1 1 d . . .
H24 H 0.2193 0.1041 0.6186 0.066 Uiso 1 1 calc R . .
C7 C 0.03961(14) 0.2384(4) 0.0952(3) 0.0360(11) Uani 1 1 d . . .
C12 C 0.07549(16) 0.6680(5) 0.2620(3) 0.0531(14) Uani 1 1 d . . .
H12A H 0.0753 0.5986 0.3012 0.080 Uiso 1 1 calc R . .
H12B H 0.0627 0.6405 0.1975 0.080 Uiso 1 1 calc R . .
H12C H 0.0562 0.7357 0.2674 0.080 Uiso 1 1 calc R . .
C9 C 0.06997(16) 0.1244(4) 0.1408(3) 0.0501(13) Uani 1 1 d . . .
H9A H 0.0499 0.0561 0.1423 0.075 Uiso 1 1 calc R . .
H9B H 0.0925 0.1452 0.2040 0.075 Uiso 1 1 calc R . .
H9C H 0.0869 0.0991 0.1051 0.075 Uiso 1 1 calc R . .
C8 C 0.01201(15) 0.2756(4) 0.1496(3) 0.0480(12) Uani 1 1 d . . .
H8A H -0.0091 0.3444 0.1179 0.072 Uiso 1 1 calc R . .
H8B H 0.0339 0.3018 0.2119 0.072 Uiso 1 1 calc R . .
H8C H -0.0063 0.2046 0.1535 0.072 Uiso 1 1 calc R . .
C14 C 0.12657(18) 0.8190(4) 0.2284(3) 0.0579(14) Uani 1 1 d . . .
H14A H 0.1086 0.8899 0.2341 0.087 Uiso 1 1 calc R . .
H14B H 0.1125 0.7893 0.1644 0.087 Uiso 1 1 calc R . .
H14C H 0.1590 0.8445 0.2457 0.087 Uiso 1 1 calc R . .
C10 C 0.00398(16) 0.2003(4) -0.0019(3) 0.0592(15) Uani 1 1 d . . .
H10A H -0.0144 0.1296 0.0024 0.089 Uiso 1 1 calc R . .
H10B H 0.0206 0.1769 -0.0388 0.089 Uiso 1 1 calc R . .
H10C H -0.0170 0.2701 -0.0316 0.089 Uiso 1 1 calc R . .
C13 C 0.14379(18) 0.7629(5) 0.3927(3) 0.0594(15) Uani 1 1 d . . .
H13A H 0.1756 0.7957 0.4132 0.089 Uiso 1 1 calc R . .
H13B H 0.1441 0.6951 0.4336 0.089 Uiso 1 1 calc R . .
H13C H 0.1230 0.8290 0.3945 0.089 Uiso 1 1 calc R . .
H1 H 0.2000(16) 0.495(4) 0.523(3) 0.067(16) Uiso 1 1 d . . .


_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 1.917(3) . ?
Ni1 N1 1.985(3) . ?
Ni1 O2 2.052(3) . ?
Ni1 P1 2.1203(11) . ?
P1 C2 1.804(4) . ?
P1 C15 1.828(4) . ?
P1 C11 1.878(4) . ?
O1 C1 1.333(4) . ?
N1 C21 1.337(5) . ?
N1 C25 1.340(5) . ?
O2 H1 0.95(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.423(5) . ?
C3 C4 1.366(5) . ?
C3 C2 1.408(5) . ?
C3 H3 0.9500 . ?
C16 C17 1.381(6) . ?
C16 C15 1.389(5) . ?
C16 H16 0.9500 . ?
C15 C20 1.399(5) . ?
C5 C6 1.392(5) . ?
C5 C4 1.394(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.537(5) . ?
C20 C19 1.370(6) . ?
C20 H20 0.9500 . ?
C25 C24 1.385(6) . ?
C25 H25 0.9500 . ?
C19 C18 1.378(6) . ?
C19 H19 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C11 C12 1.534(6) . ?
C11 C13 1.542(6) . ?
C11 C14 1.543(6) . ?
C22 C23 1.365(6) . ?
C22 C21 1.381(6) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.364(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C7 C10 1.533(6) . ?
C7 C8 1.533(6) . ?
C7 C9 1.536(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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 N1 89.30(13) . . ?
O1 Ni1 O2 176.61(12) . . ?
N1 Ni1 O2 94.00(13) . . ?
O1 Ni1 P1 86.66(8) . . ?
N1 Ni1 P1 175.96(11) . . ?
O2 Ni1 P1 90.03(9) . . ?
C2 P1 C15 106.32(18) . . ?
C2 P1 C11 105.11(19) . . ?
C15 P1 C11 109.6(2) . . ?
C2 P1 Ni1 100.19(14) . . ?
C15 P1 Ni1 118.87(13) . . ?
C11 P1 Ni1 114.92(15) . . ?
C1 O1 Ni1 119.9(2) . . ?
C21 N1 C25 116.7(4) . . ?
C21 N1 Ni1 119.2(3) . . ?
C25 N1 Ni1 124.1(3) . . ?
Ni1 O2 H1 97(3) . . ?
O1 C1 C2 119.6(3) . . ?
O1 C1 C6 121.7(3) . . ?
C2 C1 C6 118.7(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C15 C20 117.3(4) . . ?
C16 C15 P1 118.8(3) . . ?
C20 C15 P1 123.7(3) . . ?
C6 C5 C4 123.4(4) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 117.4(4) . . ?
C5 C6 C7 121.4(4) . . ?
C1 C6 C7 121.2(3) . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C1 C2 C3 121.4(4) . . ?
C1 C2 P1 111.2(3) . . ?
C3 C2 P1 127.4(3) . . ?
N1 C25 C24 123.1(5) . . ?
N1 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C12 C11 C13 107.9(4) . . ?
C12 C11 C14 109.5(4) . . ?
C13 C11 C14 109.9(4) . . ?
C12 C11 P1 106.3(3) . . ?
C13 C11 P1 112.2(3) . . ?
C14 C11 P1 110.9(3) . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N1 C21 C22 123.0(4) . . ?
N1 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C10 C7 C8 107.5(4) . . ?
C10 C7 C9 107.6(4) . . ?
C8 C7 C9 109.4(4) . . ?
C10 C7 C6 112.4(4) . . ?
C8 C7 C6 108.8(3) . . ?
C9 C7 C6 111.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ni1 P1 C2 -12.86(15) . . . . ?
N1 Ni1 P1 C2 -8.6(15) . . . . ?
O2 Ni1 P1 C2 166.38(16) . . . . ?
O1 Ni1 P1 C15 -128.02(17) . . . . ?
N1 Ni1 P1 C15 -123.7(15) . . . . ?
O2 Ni1 P1 C15 51.22(17) . . . . ?
O1 Ni1 P1 C11 99.19(18) . . . . ?
N1 Ni1 P1 C11 103.5(15) . . . . ?
O2 Ni1 P1 C11 -81.56(19) . . . . ?
N1 Ni1 O1 C1 -168.0(3) . . . . ?
O2 Ni1 O1 C1 -1(2) . . . . ?
P1 Ni1 O1 C1 11.7(3) . . . . ?
O1 Ni1 N1 C21 -27.5(3) . . . . ?
O2 Ni1 N1 C21 153.3(3) . . . . ?
P1 Ni1 N1 C21 -31.8(16) . . . . ?
O1 Ni1 N1 C25 154.1(3) . . . . ?
O2 Ni1 N1 C25 -25.1(3) . . . . ?
P1 Ni1 N1 C25 149.8(13) . . . . ?
Ni1 O1 C1 C2 -4.1(5) . . . . ?
Ni1 O1 C1 C6 176.4(3) . . . . ?
C17 C16 C15 C20 -3.1(6) . . . . ?
C17 C16 C15 P1 -178.6(3) . . . . ?
C2 P1 C15 C16 -26.5(4) . . . . ?
C11 P1 C15 C16 -139.6(3) . . . . ?
Ni1 P1 C15 C16 85.3(3) . . . . ?
C2 P1 C15 C20 158.3(3) . . . . ?
C11 P1 C15 C20 45.2(4) . . . . ?
Ni1 P1 C15 C20 -89.9(3) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C7 176.8(4) . . . . ?
O1 C1 C6 C5 -174.5(3) . . . . ?
C2 C1 C6 C5 6.0(5) . . . . ?
O1 C1 C6 C7 6.9(6) . . . . ?
C2 C1 C6 C7 -172.7(4) . . . . ?
C16 C15 C20 C19 1.8(6) . . . . ?
P1 C15 C20 C19 177.1(3) . . . . ?
O1 C1 C2 C3 174.5(3) . . . . ?
C6 C1 C2 C3 -5.9(6) . . . . ?
O1 C1 C2 P1 -8.3(5) . . . . ?
C6 C1 C2 P1 171.2(3) . . . . ?
C4 C3 C2 C1 1.4(6) . . . . ?
C4 C3 C2 P1 -175.2(3) . . . . ?
C15 P1 C2 C1 138.9(3) . . . . ?
C11 P1 C2 C1 -104.9(3) . . . . ?
Ni1 P1 C2 C1 14.6(3) . . . . ?
C15 P1 C2 C3 -44.2(4) . . . . ?
C11 P1 C2 C3 72.0(4) . . . . ?
Ni1 P1 C2 C3 -168.5(3) . . . . ?
C21 N1 C25 C24 1.1(6) . . . . ?
Ni1 N1 C25 C24 179.5(3) . . . . ?
C15 C20 C19 C18 0.6(7) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C2 C3 C4 C5 2.9(6) . . . . ?
C6 C5 C4 C3 -2.7(7) . . . . ?
C20 C19 C18 C17 -1.8(7) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C2 P1 C11 C12 49.2(3) . . . . ?
C15 P1 C11 C12 163.1(3) . . . . ?
Ni1 P1 C11 C12 -60.0(3) . . . . ?
C2 P1 C11 C13 166.9(3) . . . . ?
C15 P1 C11 C13 -79.2(4) . . . . ?
Ni1 P1 C11 C13 57.8(4) . . . . ?
C2 P1 C11 C14 -69.8(4) . . . . ?
C15 P1 C11 C14 44.1(4) . . . . ?
Ni1 P1 C11 C14 -178.9(3) . . . . ?
C25 N1 C21 C22 -0.3(6) . . . . ?
Ni1 N1 C21 C22 -178.8(3) . . . . ?
C23 C22 C21 N1 -0.9(7) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
N1 C25 C24 C23 -0.7(7) . . . . ?
C5 C6 C7 C10 -1.9(6) . . . . ?
C1 C6 C7 C10 176.7(4) . . . . ?
C5 C6 C7 C8 -120.8(4) . . . . ?
C1 C6 C7 C8 57.7(5) . . . . ?
C5 C6 C7 C9 118.7(4) . . . . ?
C1 C6 C7 C9 -62.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1042183'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
' cis-bis(6-t-butyl-2-(diphenylphosphanyl)phenolato-O,P)-nickel'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H52 N0 Ni O2 P2'
_chemical_formula_weight         817.58

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.2453(9)
_cell_length_b                   11.7477(8)
_cell_length_c                   15.6869(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.710(4)
_cell_angle_gamma                90.00
_cell_volume                     2120.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            15776
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.04
_reflns_number_total             4170
_reflns_number_gt                3356
_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)+(0.0540P)²+0.5285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4170
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.0000 0.60241(3) 0.2500 0.01862(12) Uani 1 2 d S . .
P1 P 0.14264(5) 0.49023(4) 0.34609(4) 0.01888(14) Uani 1 1 d . . .
O1 O 0.09695(12) 0.72113(12) 0.32442(11) 0.0255(4) Uani 1 1 d . . .
C1 C 0.25254(18) 0.59568(17) 0.41700(15) 0.0194(4) Uani 1 1 d . . .
C2 C 0.20351(18) 0.40799(17) 0.28409(16) 0.0222(5) Uani 1 1 d . . .
C4 C 0.13330(18) 0.39391(17) 0.43277(16) 0.0209(5) Uani 1 1 d . . .
C6 C 0.20722(18) 0.70666(17) 0.39117(15) 0.0208(5) Uani 1 1 d . . .
C7 C 0.03560(19) 0.39734(19) 0.44436(17) 0.0268(5) Uani 1 1 d . . .
H7A H -0.0277 0.4458 0.4038 0.032 Uiso 1 1 calc R . .
C9 C 0.36832(18) 0.57645(19) 0.48767(16) 0.0235(5) Uani 1 1 d . . .
H9A H 0.3973 0.5010 0.5048 0.028 Uiso 1 1 calc R . .
C11 C 0.2248(2) 0.32093(18) 0.49231(17) 0.0272(5) Uani 1 1 d . . .
H11A H 0.2913 0.3166 0.4844 0.033 Uiso 1 1 calc R . .
C13 C 0.43987(19) 0.66788(19) 0.53212(16) 0.0256(5) Uani 1 1 d . . .
H13A H 0.5188 0.6561 0.5807 0.031 Uiso 1 1 calc R . .
C14 C 0.28140(18) 0.80217(18) 0.43657(16) 0.0217(5) Uani 1 1 d . . .
C15 C 0.1883(2) 0.29081(19) 0.27034(18) 0.0318(6) Uani 1 1 d . . .
H15A H 0.1513 0.2492 0.2991 0.038 Uiso 1 1 calc R . .
C16 C 0.39613(18) 0.77896(19) 0.50564(16) 0.0242(5) Uani 1 1 d . . .
H16A H 0.4475 0.8411 0.5364 0.029 Uiso 1 1 calc R . .
C17 C 0.23265(19) 0.92363(18) 0.41024(16) 0.0241(5) Uani 1 1 d . . .
C18 C 0.2188(2) 0.2551(2) 0.56270(18) 0.0331(6) Uani 1 1 d . . .
H18A H 0.2818 0.2067 0.6038 0.040 Uiso 1 1 calc R . .
C21 C 0.1733(2) 0.9440(2) 0.29860(17) 0.0323(6) Uani 1 1 d . . .
H21A H 0.1109 0.8883 0.2645 0.049 Uiso 1 1 calc R . .
H21B H 0.2307 0.9357 0.2769 0.049 Uiso 1 1 calc R . .
H21C H 0.1407 1.0210 0.2835 0.049 Uiso 1 1 calc R . .
C22 C 0.1216(2) 0.2593(2) 0.57366(18) 0.0356(6) Uani 1 1 d . . .
H22A H 0.1176 0.2133 0.6217 0.043 Uiso 1 1 calc R . .
C24 C 0.2953(2) 0.4110(2) 0.18441(19) 0.0386(6) Uani 1 1 d . . .
H24A H 0.3310 0.4522 0.1542 0.046 Uiso 1 1 calc R . .
C25 C 0.3279(2) 1.01425(19) 0.46014(19) 0.0351(6) Uani 1 1 d . . .
H25A H 0.3635 1.0073 0.5316 0.053 Uiso 1 1 calc R . .
H25B H 0.2936 1.0902 0.4397 0.053 Uiso 1 1 calc R . .
H25C H 0.3873 1.0031 0.4411 0.053 Uiso 1 1 calc R . .
C27 C 0.0304(2) 0.3305(2) 0.51475(18) 0.0341(6) Uani 1 1 d . . .
H27A H -0.0362 0.3336 0.5226 0.041 Uiso 1 1 calc R . .
C30 C 0.2573(2) 0.4675(2) 0.24060(17) 0.0294(5) Uani 1 1 d . . .
H30A H 0.2678 0.5475 0.2496 0.035 Uiso 1 1 calc R . .
C32 C 0.2814(2) 0.2946(2) 0.1723(2) 0.0428(7) Uani 1 1 d . . .
H32A H 0.3090 0.2554 0.1349 0.051 Uiso 1 1 calc R . .
C37 C 0.2277(3) 0.2352(2) 0.2143(2) 0.0441(7) Uani 1 1 d . . .
H37A H 0.2174 0.1553 0.2048 0.053 Uiso 1 1 calc R . .
C38 C 0.1432(2) 0.9414(2) 0.4447(2) 0.0360(6) Uani 1 1 d . . .
H38A H 0.1813 0.9316 0.5160 0.054 Uiso 1 1 calc R . .
H38B H 0.0804 0.8855 0.4126 0.054 Uiso 1 1 calc R . .
H38C H 0.1108 1.0184 0.4273 0.054 Uiso 1 1 calc R . .
C42 C 0.5332(2) 0.1656(2) 0.69232(18) 0.0352(6) Uani 1 1 d . . .
H42A H 0.5562 0.1255 0.6522 0.042 Uiso 1 1 calc R . .
C44 C 0.5000 0.3418(3) 0.7500 0.0420(9) Uani 1 2 d S . .
H44A H 0.5000 0.4227 0.7500 0.050 Uiso 1 2 calc SR . .
C45 C 0.5334(2) 0.2828(2) 0.69197(19) 0.0405(6) Uani 1 1 d . . .
H45A H 0.5565 0.3230 0.6519 0.049 Uiso 1 1 calc R . .
C47 C 0.5000 0.1054(3) 0.7500 0.0333(8) Uani 1 2 d S . .
C48 C 0.5000 -0.0236(4) 0.7500 0.0654(14) Uani 1 2 d S . .
H48A H 0.4542 -0.0514 0.6825 0.098 Uiso 0.50 1 calc PR . .
H48B H 0.4658 -0.0514 0.7890 0.098 Uiso 0.50 1 calc PR . .
H48C H 0.5800 -0.0514 0.7786 0.098 Uiso 0.50 1 calc PR . .


_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 1.8630(14) . ?
Ni1 O1 1.8630(14) 2 ?
Ni1 P1 2.1807(6) 2 ?
Ni1 P1 2.1807(6) . ?
P1 C1 1.813(2) . ?
P1 C2 1.819(2) . ?
P1 C4 1.820(2) . ?
O1 C6 1.320(2) . ?
C1 C9 1.395(3) . ?
C1 C6 1.408(3) . ?
C2 C15 1.392(3) . ?
C2 C30 1.394(3) . ?
C4 C7 1.394(3) . ?
C4 C11 1.398(3) . ?
C6 C14 1.428(3) . ?
C7 C27 1.384(3) . ?
C7 H7A 0.9500 . ?
C9 C13 1.372(3) . ?
C9 H9A 0.9500 . ?
C11 C18 1.382(3) . ?
C11 H11A 0.9500 . ?
C13 C16 1.405(3) . ?
C13 H13A 0.9500 . ?
C14 C16 1.388(3) . ?
C14 C17 1.536(3) . ?
C15 C37 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C25 1.536(3) . ?
C17 C38 1.541(3) . ?
C17 C21 1.542(3) . ?
C18 C22 1.380(3) . ?
C18 H18A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.381(3) . ?
C22 H22A 0.9500 . ?
C24 C32 1.380(4) . ?
C24 C30 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9500 . ?
C30 H30A 0.9500 . ?
C32 C37 1.374(4) . ?
C32 H32A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 C45 1.377(4) . ?
C42 C47 1.380(3) . ?
C42 H42A 0.9500 . ?
C44 C45 1.380(3) 2_656 ?
C44 C45 1.380(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C47 C42 1.380(3) 2_656 ?
C47 C48 1.515(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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 O1 83.06(9) . 2 ?
O1 Ni1 P1 167.82(5) . 2 ?
O1 Ni1 P1 85.83(5) 2 2 ?
O1 Ni1 P1 85.83(5) . . ?
O1 Ni1 P1 167.82(5) 2 . ?
P1 Ni1 P1 105.64(3) 2 . ?
C1 P1 C2 104.90(10) . . ?
C1 P1 C4 107.32(9) . . ?
C2 P1 C4 106.36(10) . . ?
C1 P1 Ni1 99.69(7) . . ?
C2 P1 Ni1 114.41(7) . . ?
C4 P1 Ni1 122.40(7) . . ?
C6 O1 Ni1 123.28(13) . . ?
C9 C1 C6 121.50(19) . . ?
C9 C1 P1 127.52(16) . . ?
C6 C1 P1 110.98(15) . . ?
C15 C2 C30 119.3(2) . . ?
C15 C2 P1 122.66(17) . . ?
C30 C2 P1 117.68(16) . . ?
C7 C4 C11 119.0(2) . . ?
C7 C4 P1 119.39(16) . . ?
C11 C4 P1 121.54(16) . . ?
O1 C6 C1 119.58(18) . . ?
O1 C6 C14 120.79(18) . . ?
C1 C6 C14 119.62(19) . . ?
C27 C7 C4 120.3(2) . . ?
C27 C7 H7A 119.9 . . ?
C4 C7 H7A 119.9 . . ?
C13 C9 C1 119.2(2) . . ?
C13 C9 H9A 120.4 . . ?
C1 C9 H9A 120.4 . . ?
C18 C11 C4 120.2(2) . . ?
C18 C11 H11A 119.9 . . ?
C4 C11 H11A 119.9 . . ?
C9 C13 C16 119.8(2) . . ?
C9 C13 H13A 120.1 . . ?
C16 C13 H13A 120.1 . . ?
C16 C14 C6 116.86(19) . . ?
C16 C14 C17 122.97(19) . . ?
C6 C14 C17 120.15(18) . . ?
C37 C15 C2 119.5(2) . . ?
C37 C15 H15A 120.3 . . ?
C2 C15 H15A 120.3 . . ?
C14 C16 C13 123.0(2) . . ?
C14 C16 H16A 118.5 . . ?
C13 C16 H16A 118.5 . . ?
C25 C17 C14 112.17(18) . . ?
C25 C17 C38 107.92(19) . . ?
C14 C17 C38 108.99(18) . . ?
C25 C17 C21 107.38(18) . . ?
C14 C17 C21 111.06(18) . . ?
C38 C17 C21 109.25(19) . . ?
C22 C18 C11 120.4(2) . . ?
C22 C18 H18A 119.8 . . ?
C11 C18 H18A 119.8 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C27 119.9(2) . . ?
C18 C22 H22A 120.0 . . ?
C27 C22 H22A 120.0 . . ?
C32 C24 C30 119.8(2) . . ?
C32 C24 H24A 120.1 . . ?
C30 C24 H24A 120.1 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 C7 120.3(2) . . ?
C22 C27 H27A 119.9 . . ?
C7 C27 H27A 119.9 . . ?
C24 C30 C2 120.5(2) . . ?
C24 C30 H30A 119.8 . . ?
C2 C30 H30A 119.8 . . ?
C37 C32 C24 120.2(2) . . ?
C37 C32 H32A 119.9 . . ?
C24 C32 H32A 119.9 . . ?
C32 C37 C15 120.7(2) . . ?
C32 C37 H37A 119.6 . . ?
C15 C37 H37A 119.6 . . ?
C17 C38 H38A 109.5 . . ?
C17 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C17 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C42 C47 121.1(3) . . ?
C45 C42 H42A 119.4 . . ?
C47 C42 H42A 119.4 . . ?
C45 C44 C45 119.7(4) 2_656 . ?
C45 C44 H44A 120.2 2_656 . ?
C45 C44 H44A 120.2 . . ?
C42 C45 C44 119.9(3) . . ?
C42 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C42 C47 C42 118.4(3) 2_656 . ?
C42 C47 C48 120.81(17) 2_656 . ?
C42 C47 C48 120.81(17) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ni1 P1 C1 -5.65(8) . . . . ?
O1 Ni1 P1 C1 18.6(3) 2 . . . ?
P1 Ni1 P1 C1 178.51(7) 2 . . . ?
O1 Ni1 P1 C2 -116.99(9) . . . . ?
O1 Ni1 P1 C2 -92.8(3) 2 . . . ?
P1 Ni1 P1 C2 67.17(8) 2 . . . ?
O1 Ni1 P1 C4 112.13(10) . . . . ?
O1 Ni1 P1 C4 136.4(2) 2 . . . ?
P1 Ni1 P1 C4 -63.71(8) 2 . . . ?
O1 Ni1 O1 C6 -166.7(2) 2 . . . ?
P1 Ni1 O1 C6 168.92(17) 2 . . . ?
P1 Ni1 O1 C6 8.27(16) . . . . ?
C2 P1 C1 C9 -56.6(2) . . . . ?
C4 P1 C1 C9 56.2(2) . . . . ?
Ni1 P1 C1 C9 -175.25(18) . . . . ?
C2 P1 C1 C6 122.48(16) . . . . ?
C4 P1 C1 C6 -124.66(16) . . . . ?
Ni1 P1 C1 C6 3.85(16) . . . . ?
C1 P1 C2 C15 142.1(2) . . . . ?
C4 P1 C2 C15 28.6(2) . . . . ?
Ni1 P1 C2 C15 -109.68(19) . . . . ?
C1 P1 C2 C30 -44.36(19) . . . . ?
C4 P1 C2 C30 -157.89(17) . . . . ?
Ni1 P1 C2 C30 63.82(19) . . . . ?
C1 P1 C4 C7 108.88(18) . . . . ?
C2 P1 C4 C7 -139.26(18) . . . . ?
Ni1 P1 C4 C7 -5.1(2) . . . . ?
C1 P1 C4 C11 -67.4(2) . . . . ?
C2 P1 C4 C11 44.5(2) . . . . ?
Ni1 P1 C4 C11 178.64(15) . . . . ?
Ni1 O1 C6 C1 -7.7(3) . . . . ?
Ni1 O1 C6 C14 171.53(15) . . . . ?
C9 C1 C6 O1 -179.53(19) . . . . ?
P1 C1 C6 O1 1.3(3) . . . . ?
C9 C1 C6 C14 1.2(3) . . . . ?
P1 C1 C6 C14 -177.91(16) . . . . ?
C11 C4 C7 C27 0.9(3) . . . . ?
P1 C4 C7 C27 -175.47(18) . . . . ?
C6 C1 C9 C13 -0.8(3) . . . . ?
P1 C1 C9 C13 178.25(17) . . . . ?
C7 C4 C11 C18 -1.2(3) . . . . ?
P1 C4 C11 C18 175.02(18) . . . . ?
C1 C9 C13 C16 -0.4(3) . . . . ?
O1 C6 C14 C16 -179.76(19) . . . . ?
C1 C6 C14 C16 -0.5(3) . . . . ?
O1 C6 C14 C17 1.7(3) . . . . ?
C1 C6 C14 C17 -179.05(19) . . . . ?
C30 C2 C15 C37 0.5(4) . . . . ?
P1 C2 C15 C37 173.9(2) . . . . ?
C6 C14 C16 C13 -0.6(3) . . . . ?
C17 C14 C16 C13 177.8(2) . . . . ?
C9 C13 C16 C14 1.1(3) . . . . ?
C16 C14 C17 C25 6.4(3) . . . . ?
C6 C14 C17 C25 -175.2(2) . . . . ?
C16 C14 C17 C38 -113.1(2) . . . . ?
C6 C14 C17 C38 65.4(3) . . . . ?
C16 C14 C17 C21 126.5(2) . . . . ?
C6 C14 C17 C21 -55.1(3) . . . . ?
C4 C11 C18 C22 1.1(4) . . . . ?
C11 C18 C22 C27 -0.7(4) . . . . ?
C18 C22 C27 C7 0.3(4) . . . . ?
C4 C7 C27 C22 -0.4(4) . . . . ?
C32 C24 C30 C2 -0.9(4) . . . . ?
C15 C2 C30 C24 -0.1(3) . . . . ?
P1 C2 C30 C24 -173.79(19) . . . . ?
C30 C24 C32 C37 1.3(4) . . . . ?
C24 C32 C37 C15 -0.9(4) . . . . ?
C2 C15 C37 C32 0.0(4) . . . . ?
C47 C42 C45 C44 0.0(3) . . . . ?
C45 C44 C45 C42 0.01(17) 2_656 . . . ?
C45 C42 C47 C42 0.01(17) . . . 2_656 ?
C45 C42 C47 C48 -179.99(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zyp121
_database_code_depnum_ccdc_archive 'CCDC 1042184'
_audit_update_record             
;
2015-01-06 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
' (3-t-butyl-N-(2,6-diisopropylphenyl)salicylaldiminato)-methyl-pyridine-nickel'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H38 N2 Ni O'
_chemical_formula_weight         489.32

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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                   8.7278(6)
_cell_length_b                   11.8643(9)
_cell_length_c                   13.9859(10)
_cell_angle_alpha                94.9720(10)
_cell_angle_beta                 99.1800(10)
_cell_angle_gamma                108.4000(10)
_cell_volume                     1342.00(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7753
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(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  ?
_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            7238
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.03
_reflns_number_total             5145
_reflns_number_gt                4326
_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)+(0.1040P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5145
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 -0.00154(5) 0.07559(4) 0.70954(3) 0.02641(17) Uani 1 1 d . . .
O1 O 0.0356(3) -0.0738(2) 0.70566(18) 0.0315(6) Uani 1 1 d . . .
N1 N 0.1887(3) 0.1549(2) 0.8068(2) 0.0260(6) Uani 1 1 d . . .
N2 N -0.1977(3) -0.0119(3) 0.6160(2) 0.0296(6) Uani 1 1 d . . .
C7 C 0.2958(4) 0.1047(3) 0.8408(2) 0.0263(7) Uani 1 1 d . . .
H7A H 0.3873 0.1545 0.8891 0.032 Uiso 1 1 calc R . .
C6 C 0.2930(4) -0.0149(3) 0.8148(2) 0.0262(7) Uani 1 1 d . . .
C5 C 0.4276(4) -0.0464(3) 0.8605(3) 0.0319(8) Uani 1 1 d . . .
H5A H 0.5169 0.0127 0.9043 0.038 Uiso 1 1 calc R . .
C4 C 0.4305(5) -0.1600(4) 0.8426(3) 0.0399(9) Uani 1 1 d . . .
H4A H 0.5218 -0.1805 0.8725 0.048 Uiso 1 1 calc R . .
C3 C 0.2943(5) -0.2475(3) 0.7784(3) 0.0360(8) Uani 1 1 d . . .
H3A H 0.2959 -0.3272 0.7672 0.043 Uiso 1 1 calc R . .
C2 C 0.1603(4) -0.2229(3) 0.7316(3) 0.0306(8) Uani 1 1 d . . .
C1 C 0.1591(4) -0.1026(3) 0.7487(2) 0.0274(7) Uani 1 1 d . . .
C20 C 0.0177(5) -0.3216(3) 0.6630(3) 0.0368(9) Uani 1 1 d . . .
C21 C -0.0039(6) -0.2872(4) 0.5599(3) 0.0484(10) Uani 1 1 d . . .
H21A H 0.0977 -0.2767 0.5350 0.073 Uiso 1 1 calc R . .
H21B H -0.0282 -0.2119 0.5622 0.073 Uiso 1 1 calc R . .
H21C H -0.0951 -0.3509 0.5165 0.073 Uiso 1 1 calc R . .
C22 C -0.1418(6) -0.3387(4) 0.7017(3) 0.0554(12) Uani 1 1 d . . .
H22A H -0.1283 -0.3612 0.7675 0.083 Uiso 1 1 calc R . .
H22B H -0.2327 -0.4023 0.6579 0.083 Uiso 1 1 calc R . .
H22C H -0.1663 -0.2635 0.7044 0.083 Uiso 1 1 calc R . .
C23 C 0.0454(6) -0.4430(4) 0.6549(4) 0.0606(13) Uani 1 1 d . . .
H23A H 0.0590 -0.4676 0.7200 0.091 Uiso 1 1 calc R . .
H23B H 0.1448 -0.4358 0.6283 0.091 Uiso 1 1 calc R . .
H23C H -0.0497 -0.5033 0.6114 0.091 Uiso 1 1 calc R . .
C8 C 0.2297(4) 0.2789(3) 0.8526(2) 0.0274(7) Uani 1 1 d . . .
C9 C 0.1491(4) 0.3010(3) 0.9281(2) 0.0317(8) Uani 1 1 d . . .
C10 C 0.1899(5) 0.4201(4) 0.9709(3) 0.0419(9) Uani 1 1 d . . .
H10A H 0.1371 0.4384 1.0216 0.050 Uiso 1 1 calc R . .
C11 C 0.3071(5) 0.5127(3) 0.9403(3) 0.0418(9) Uani 1 1 d . . .
H11A H 0.3356 0.5930 0.9712 0.050 Uiso 1 1 calc R . .
C12 C 0.3809(5) 0.4878(3) 0.8659(3) 0.0361(9) Uani 1 1 d . . .
H12A H 0.4595 0.5519 0.8453 0.043 Uiso 1 1 calc R . .
C13 C 0.3439(4) 0.3704(3) 0.8190(3) 0.0301(8) Uani 1 1 d . . .
C14 C 0.4250(5) 0.3467(3) 0.7355(3) 0.0362(8) Uani 1 1 d . . .
H14A H 0.3645 0.2622 0.7031 0.043 Uiso 1 1 calc R . .
C16 C 0.6040(5) 0.3569(4) 0.7734(3) 0.0498(11) Uani 1 1 d . . .
H16A H 0.6078 0.3031 0.8224 0.075 Uiso 1 1 calc R . .
H16B H 0.6676 0.4398 0.8033 0.075 Uiso 1 1 calc R . .
H16C H 0.6513 0.3343 0.7188 0.075 Uiso 1 1 calc R . .
C17 C 0.0281(5) 0.1994(4) 0.9640(3) 0.0383(9) Uani 1 1 d . . .
H17A H -0.0194 0.1311 0.9088 0.046 Uiso 1 1 calc R . .
C18 C -0.1157(5) 0.2331(5) 0.9939(4) 0.0561(12) Uani 1 1 d . . .
H18A H -0.1714 0.2607 0.9389 0.084 Uiso 1 1 calc R . .
H18B H -0.0733 0.2974 1.0501 0.084 Uiso 1 1 calc R . .
H18C H -0.1940 0.1626 1.0120 0.084 Uiso 1 1 calc R . .
C25 C -0.3495(5) -0.0761(4) 0.4517(3) 0.0465(10) Uani 1 1 d . . .
H25A H -0.3551 -0.0708 0.3840 0.056 Uiso 1 1 calc R . .
C26 C -0.4784(5) -0.1522(4) 0.4835(3) 0.0533(12) Uani 1 1 d . . .
H26A H -0.5747 -0.2011 0.4383 0.064 Uiso 1 1 calc R . .
C27 C -0.4663(5) -0.1568(4) 0.5818(4) 0.0550(12) Uani 1 1 d . . .
H27A H -0.5551 -0.2084 0.6054 0.066 Uiso 1 1 calc R . .
C28 C -0.3249(4) -0.0862(4) 0.6464(3) 0.0424(10) Uani 1 1 d . . .
H28A H -0.3177 -0.0904 0.7144 0.051 Uiso 1 1 calc R . .
C24 C -0.2115(5) -0.0074(4) 0.5194(3) 0.0365(8) Uani 1 1 d . . .
H24A H -0.1222 0.0454 0.4968 0.044 Uiso 1 1 calc R . .
C29 C -0.0616(5) 0.2174(4) 0.6978(3) 0.0436(10) Uani 1 1 d . . .
H29A H 0.0223 0.2861 0.7407 0.065 Uiso 1 1 calc R . .
H29B H -0.1683 0.2052 0.7168 0.065 Uiso 1 1 calc R . .
H29C H -0.0693 0.2330 0.6298 0.065 Uiso 1 1 calc R . .
C19 C 0.1156(6) 0.1555(4) 1.0490(3) 0.0514(11) Uani 1 1 d . . .
H19A H 0.2066 0.1338 1.0292 0.077 Uiso 1 1 calc R . .
H19B H 0.0374 0.0850 1.0671 0.077 Uiso 1 1 calc R . .
H19C H 0.1591 0.2195 1.1054 0.077 Uiso 1 1 calc R . .
C15 C 0.4154(5) 0.4287(4) 0.6585(3) 0.0485(11) Uani 1 1 d . . .
H15A H 0.3000 0.4206 0.6347 0.073 Uiso 1 1 calc R . .
H15B H 0.4624 0.4062 0.6038 0.073 Uiso 1 1 calc R . .
H15C H 0.4776 0.5122 0.6876 0.073 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 N1 1.888(3) . ?
Ni1 O1 1.898(2) . ?
Ni1 N2 1.910(3) . ?
Ni1 C29 1.926(4) . ?
O1 C1 1.304(4) . ?
N1 C7 1.309(4) . ?
N1 C8 1.460(4) . ?
N2 C28 1.338(5) . ?
N2 C24 1.344(5) . ?
C7 C6 1.426(5) . ?
C7 H7A 0.9500 . ?
C6 C5 1.417(5) . ?
C6 C1 1.423(5) . ?
C5 C4 1.358(5) . ?
C5 H5A 0.9500 . ?
C4 C3 1.420(5) . ?
C4 H4A 0.9500 . ?
C3 C2 1.373(5) . ?
C3 H3A 0.9500 . ?
C2 C1 1.430(5) . ?
C2 C20 1.532(5) . ?
C20 C23 1.532(5) . ?
C20 C21 1.531(5) . ?
C20 C22 1.534(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 C13 1.396(5) . ?
C8 C9 1.408(5) . ?
C9 C10 1.397(5) . ?
C9 C17 1.513(5) . ?
C10 C11 1.396(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.366(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.508(5) . ?
C14 C15 1.522(5) . ?
C14 C16 1.531(6) . ?
C14 H14A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.530(5) . ?
C17 C18 1.539(6) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 C26 1.366(6) . ?
C25 C24 1.376(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.368(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C24 H24A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N1 Ni1 O1 93.41(11) . . ?
N1 Ni1 N2 176.59(12) . . ?
O1 Ni1 N2 84.45(11) . . ?
N1 Ni1 C29 94.17(15) . . ?
O1 Ni1 C29 172.28(13) . . ?
N2 Ni1 C29 88.05(15) . . ?
C1 O1 Ni1 131.2(2) . . ?
C7 N1 C8 113.2(3) . . ?
C7 N1 Ni1 123.8(2) . . ?
C8 N1 Ni1 122.9(2) . . ?
C28 N2 C24 117.8(3) . . ?
C28 N2 Ni1 119.1(3) . . ?
C24 N2 Ni1 123.0(3) . . ?
N1 C7 C6 128.4(3) . . ?
N1 C7 H7A 115.8 . . ?
C6 C7 H7A 115.8 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 117.4(3) . . ?
C1 C6 C7 122.6(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C20 120.7(3) . . ?
C1 C2 C20 121.5(3) . . ?
O1 C1 C6 120.2(3) . . ?
O1 C1 C2 120.6(3) . . ?
C6 C1 C2 119.2(3) . . ?
C23 C20 C2 112.6(3) . . ?
C23 C20 C21 107.7(3) . . ?
C2 C20 C21 110.0(3) . . ?
C23 C20 C22 107.4(3) . . ?
C2 C20 C22 109.6(3) . . ?
C21 C20 C22 109.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C8 C9 122.7(3) . . ?
C13 C8 N1 119.1(3) . . ?
C9 C8 N1 118.1(3) . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C17 121.3(3) . . ?
C8 C9 C17 121.4(3) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C8 C13 C12 117.1(3) . . ?
C8 C13 C14 122.5(3) . . ?
C12 C13 C14 120.4(3) . . ?
C13 C14 C15 112.5(3) . . ?
C13 C14 C16 110.8(3) . . ?
C15 C14 C16 110.6(3) . . ?
C13 C14 H14A 107.6 . . ?
C15 C14 H14A 107.6 . . ?
C16 C14 H14A 107.6 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 110.8(3) . . ?
C9 C17 C18 112.9(4) . . ?
C19 C17 C18 110.0(3) . . ?
C9 C17 H17A 107.6 . . ?
C19 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N2 C28 C27 121.8(4) . . ?
N2 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
N2 C24 C25 122.7(4) . . ?
N2 C24 H24A 118.6 . . ?
C25 C24 H24A 118.6 . . ?
Ni1 C29 H29A 109.5 . . ?
Ni1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Ni1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 -6.2(3) . . . . ?
N2 Ni1 O1 C1 176.5(3) . . . . ?
C29 Ni1 O1 C1 162.8(11) . . . . ?
O1 Ni1 N1 C7 4.7(3) . . . . ?
N2 Ni1 N1 C7 56(2) . . . . ?
C29 Ni1 N1 C7 -173.8(3) . . . . ?
O1 Ni1 N1 C8 -174.5(2) . . . . ?
N2 Ni1 N1 C8 -123.4(19) . . . . ?
C29 Ni1 N1 C8 7.0(3) . . . . ?
N1 Ni1 N2 C28 24(2) . . . . ?
O1 Ni1 N2 C28 75.4(3) . . . . ?
C29 Ni1 N2 C28 -106.5(3) . . . . ?
N1 Ni1 N2 C24 -152.3(19) . . . . ?
O1 Ni1 N2 C24 -101.0(3) . . . . ?
C29 Ni1 N2 C24 77.2(3) . . . . ?
C8 N1 C7 C6 178.5(3) . . . . ?
Ni1 N1 C7 C6 -0.8(5) . . . . ?
N1 C7 C6 C5 178.1(3) . . . . ?
N1 C7 C6 C1 -4.3(5) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C7 C6 C5 C4 177.2(3) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C4 C3 C2 C1 0.2(6) . . . . ?
C4 C3 C2 C20 179.8(3) . . . . ?
Ni1 O1 C1 C6 3.1(5) . . . . ?
Ni1 O1 C1 C2 -178.2(2) . . . . ?
C5 C6 C1 O1 -179.4(3) . . . . ?
C7 C6 C1 O1 3.2(5) . . . . ?
C5 C6 C1 C2 1.9(5) . . . . ?
C7 C6 C1 C2 -175.6(3) . . . . ?
C3 C2 C1 O1 179.5(3) . . . . ?
C20 C2 C1 O1 -0.1(5) . . . . ?
C3 C2 C1 C6 -1.7(5) . . . . ?
C20 C2 C1 C6 178.6(3) . . . . ?
C3 C2 C20 C23 -0.1(5) . . . . ?
C1 C2 C20 C23 179.5(3) . . . . ?
C3 C2 C20 C21 -120.2(4) . . . . ?
C1 C2 C20 C21 59.4(4) . . . . ?
C3 C2 C20 C22 119.4(4) . . . . ?
C1 C2 C20 C22 -61.0(4) . . . . ?
C7 N1 C8 C13 81.9(4) . . . . ?
Ni1 N1 C8 C13 -98.7(3) . . . . ?
C7 N1 C8 C9 -99.2(4) . . . . ?
Ni1 N1 C8 C9 80.1(3) . . . . ?
C13 C8 C9 C10 -1.2(5) . . . . ?
N1 C8 C9 C10 -180.0(3) . . . . ?
C13 C8 C9 C17 -178.9(3) . . . . ?
N1 C8 C9 C17 2.3(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C17 C9 C10 C11 177.1(3) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C9 C8 C13 C12 2.0(5) . . . . ?
N1 C8 C13 C12 -179.3(3) . . . . ?
C9 C8 C13 C14 -177.6(3) . . . . ?
N1 C8 C13 C14 1.2(5) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
C11 C12 C13 C14 178.6(3) . . . . ?
C8 C13 C14 C15 130.3(4) . . . . ?
C12 C13 C14 C15 -49.2(5) . . . . ?
C8 C13 C14 C16 -105.3(4) . . . . ?
C12 C13 C14 C16 75.1(4) . . . . ?
C10 C9 C17 C19 -86.6(4) . . . . ?
C8 C9 C17 C19 91.1(4) . . . . ?
C10 C9 C17 C18 37.3(5) . . . . ?
C8 C9 C17 C18 -145.0(4) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C24 N2 C28 C27 0.2(6) . . . . ?
Ni1 N2 C28 C27 -176.3(3) . . . . ?
C26 C27 C28 N2 0.4(7) . . . . ?
C28 N2 C24 C25 -0.4(5) . . . . ?
Ni1 N2 C24 C25 176.0(3) . . . . ?
C26 C25 C24 N2 0.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.097
