# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dal1575
_database_code_depnum_ccdc_archive 'CCDC 1950518'
loop_
_audit_author_name
_audit_author_address
'Michael J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_vrf_CHEMW03_dal1575             
;
RESPONSE: Attempts to refine peaks of residual electron density as
disordered or partial-occupancy solvent n-pentane carbon atoms were
unsuccessful.  The data were corrected for disordered electron density
through use of the SQUEEZE procedure as implemented in PLATON (Spek,
A. L. Acta Crystallogr. 2015, C71, 9-18.  PLATON - a multipurpose
crystallographic tool.  Utrecht University, Utrecht, The Netherlands).
A total solvent-accessible void volume of 972.1 cubic Angstroms with a
total electron count of 153 (consistent with 4 moleculeS of solvent
n-pentane, or 0.5 molecules per formula unit of the dimeric nickel
complex molecule) was found in the unit cell.
;

_vrf_PLAT041_dal1575             
;
RESPONSE: See above response to CHEMW03 alert concerning the use of
SQUEEZE to correct for disordered solvent n-pentane electron density.
;

_vrf_PLAT068_dal1575             
;
RESPONSE: See above response to CHEMW03 alert concerning the use of
SQUEEZE to correct for disordered solvent n-pentane electron density.
;

_vrf_FORMU01_dal1575             
;
RESPONSE: See above response to CHEMW03 alert concerning the use of
SQUEEZE to correct for disordered solvent n-pentane electron density.
;

_vrf_CELLZ01_dal1575             
;
RESPONSE: See above response to CHEMW03 alert concerning the use of
SQUEEZE to correct for disordered solvent n-pentane electron density.
;

_vrf_PLAT605_dal1575             
;
RESPONSE: See above response to CHEMW03 alert concerning the use of
SQUEEZE to correct for disordered solvent n-pentane electron density.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H88 N4 Ni2 P2, C5 H12'
_chemical_formula_sum            'C65 H100 N4 Ni2 P2'
_chemical_formula_weight         1116.84

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   16.1669(9)
_cell_length_b                   15.0455(8)
_cell_length_c                   26.4547(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.2860(7)
_cell_angle_gamma                90
_cell_volume                     6350.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.49

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28567
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7370
_reflns_number_gt                6284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+3.6422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7370
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni -0.02547(2) 0.38395(2) 0.17598(2) 0.02562(7) Uani 1 1 d . . . . .
P P -0.10047(2) 0.42028(3) 0.10320(2) 0.03213(10) Uani 1 1 d . . . . .
N1 N 0.04081(7) 0.31914(8) 0.13326(4) 0.0261(2) Uani 1 1 d . . . . .
N2 N -0.05454(8) 0.36249(9) 0.06112(5) 0.0360(3) Uani 1 1 d . . . . .
C1 C 0.01051(9) 0.31491(10) 0.08277(5) 0.0288(3) Uani 1 1 d . . . . .
C2 C -0.04514(9) 0.35818(10) 0.24752(5) 0.0320(3) Uani 1 1 d . . . . .
H2 H -0.0775 0.3014 0.2460 0.038 Uiso 1 1 d R U . . .
C3 C -0.08589(9) 0.43897(11) 0.22742(6) 0.0345(3) Uani 1 1 d . . . . .
H3 H -0.1485 0.4370 0.2195 0.041 Uiso 1 1 calc R U . . .
C4 C -0.04784(11) 0.52687(11) 0.24643(6) 0.0428(4) Uani 1 1 d . . . . .
H4A H -0.0657 0.5413 0.2795 0.051 Uiso 1 1 calc R U . . .
H4B H -0.0695 0.5740 0.2217 0.051 Uiso 1 1 calc R U . . .
C11 C -0.09329(12) 0.53732(12) 0.08054(6) 0.0445(4) Uani 1 1 d . . . . .
C12 C -0.00041(14) 0.56017(14) 0.09452(9) 0.0639(6) Uani 1 1 d . . . . .
H12A H 0.0168 0.5549 0.1317 0.077 Uiso 1 1 calc R U . . .
H12B H 0.0326 0.5191 0.0770 0.077 Uiso 1 1 calc R U . . .
H12C H 0.0090 0.6212 0.0838 0.077 Uiso 1 1 calc R U . . .
C13 C -0.14427(17) 0.60273(14) 0.10751(8) 0.0660(6) Uani 1 1 d . . . . .
H13A H -0.2040 0.5885 0.0987 0.079 Uiso 1 1 calc R U . . .
H13B H -0.1269 0.5981 0.1447 0.079 Uiso 1 1 calc R U . . .
H13C H -0.1345 0.6634 0.0964 0.079 Uiso 1 1 calc R U . . .
C14 C -0.11847(16) 0.54608(15) 0.02257(7) 0.0638(6) Uani 1 1 d . . . . .
H14A H -0.1780 0.5316 0.0129 0.077 Uiso 1 1 calc R U . . .
H14B H -0.1086 0.6072 0.0122 0.077 Uiso 1 1 calc R U . . .
H14C H -0.0849 0.5051 0.0054 0.077 Uiso 1 1 calc R U . . .
C15 C -0.21018(11) 0.37551(14) 0.09138(8) 0.0490(4) Uani 1 1 d . . . . .
C16 C -0.20173(15) 0.27909(19) 0.10742(14) 0.0963(10) Uani 1 1 d . . . . .
H16A H -0.1645 0.2486 0.0873 0.116 Uiso 1 1 calc R U . . .
H16B H -0.1782 0.2754 0.1439 0.116 Uiso 1 1 calc R U . . .
H16C H -0.2570 0.2508 0.1014 0.116 Uiso 1 1 calc R U . . .
C17 C -0.26769(13) 0.4239(2) 0.12210(11) 0.0889(9) Uani 1 1 d . . . . .
H17A H -0.2727 0.4863 0.1114 0.107 Uiso 1 1 calc R U . . .
H17B H -0.3232 0.3961 0.1162 0.107 Uiso 1 1 calc R U . . .
H17C H -0.2444 0.4208 0.1586 0.107 Uiso 1 1 calc R U . . .
C18 C -0.24929(16) 0.3779(2) 0.03490(10) 0.0902(10) Uani 1 1 d . . . . .
H18A H -0.2556 0.4398 0.0234 0.108 Uiso 1 1 calc R U . . .
H18B H -0.2130 0.3463 0.0147 0.108 Uiso 1 1 calc R U . . .
H18C H -0.3044 0.3493 0.0304 0.108 Uiso 1 1 calc R U . . .
C21 C 0.04601(9) 0.25480(10) 0.04591(6) 0.0312(3) Uani 1 1 d . . . . .
C22 C -0.01061(11) 0.21991(13) 0.00545(7) 0.0454(4) Uani 1 1 d . . . . .
H22 H -0.0684 0.2345 0.0025 0.055 Uiso 1 1 calc R U . . .
C23 C 0.01573(12) 0.16435(15) -0.03048(8) 0.0574(5) Uani 1 1 d . . . . .
H23 H -0.0240 0.1399 -0.0572 0.069 Uiso 1 1 calc R U . . .
C24 C 0.10009(12) 0.14422(13) -0.02752(8) 0.0513(5) Uani 1 1 d . . . . .
H24 H 0.1184 0.1066 -0.0524 0.062 Uiso 1 1 calc R U . . .
C25 C 0.15695(10) 0.17920(11) 0.01170(7) 0.0409(4) Uani 1 1 d . . . . .
H25 H 0.2149 0.1665 0.0135 0.049 Uiso 1 1 calc R U . . .
C26 C 0.13039(9) 0.23299(10) 0.04879(6) 0.0337(3) Uani 1 1 d . . . . .
H26 H 0.1702 0.2550 0.0763 0.040 Uiso 1 1 calc R U . . .
C31 C 0.10496(9) 0.26023(9) 0.15692(5) 0.0273(3) Uani 1 1 d . . . . .
C32 C 0.18376(9) 0.29655(10) 0.17776(5) 0.0304(3) Uani 1 1 d . . . . .
C33 C 0.24410(10) 0.23989(12) 0.20384(6) 0.0420(4) Uani 1 1 d . . . . .
H33 H 0.2978 0.2628 0.2175 0.050 Uiso 1 1 calc R U . . .
C34 C 0.22714(11) 0.15060(13) 0.21017(7) 0.0491(4) Uani 1 1 d . . . . .
H34 H 0.2688 0.1131 0.2285 0.059 Uiso 1 1 calc R U . . .
C35 C 0.15027(12) 0.11624(11) 0.18997(7) 0.0433(4) Uani 1 1 d . . . . .
H35 H 0.1394 0.0550 0.1947 0.052 Uiso 1 1 calc R U . . .
C36 C 0.08776(9) 0.16923(10) 0.16275(6) 0.0330(3) Uani 1 1 d . . . . .
C37 C 0.20111(10) 0.39541(11) 0.17203(6) 0.0350(3) Uani 1 1 d . . . . .
H37 H 0.1497 0.4281 0.1780 0.042 Uiso 1 1 calc R U . . .
C38 C 0.21671(13) 0.42009(13) 0.11811(7) 0.0503(4) Uani 1 1 d . . . . .
H38A H 0.2275 0.4841 0.1166 0.060 Uiso 1 1 calc R U . . .
H38B H 0.2654 0.3872 0.1102 0.060 Uiso 1 1 calc R U . . .
H38C H 0.1672 0.4048 0.0931 0.060 Uiso 1 1 calc R U . . .
C39 C 0.27399(11) 0.43019(14) 0.21123(7) 0.0502(4) Uani 1 1 d . . . . .
H39A H 0.2818 0.4938 0.2055 0.060 Uiso 1 1 calc R U . . .
H39B H 0.2615 0.4210 0.2459 0.060 Uiso 1 1 calc R U . . .
H39C H 0.3253 0.3980 0.2074 0.060 Uiso 1 1 calc R U . . .
C40 C 0.00382(11) 0.12820(11) 0.14063(7) 0.0411(4) Uani 1 1 d . . . . .
H40 H -0.0291 0.1745 0.1189 0.049 Uiso 1 1 calc R U . . .
C41 C 0.01426(15) 0.04873(14) 0.10593(9) 0.0641(6) Uani 1 1 d . . . . .
H41A H -0.0409 0.0240 0.0924 0.077 Uiso 1 1 calc R U . . .
H41B H 0.0418 0.0683 0.0775 0.077 Uiso 1 1 calc R U . . .
H41C H 0.0486 0.0031 0.1258 0.077 Uiso 1 1 calc R U . . .
C42 C -0.04685(14) 0.10170(16) 0.18229(9) 0.0628(6) Uani 1 1 d . . . . .
H42A H -0.1003 0.0756 0.1664 0.075 Uiso 1 1 calc R U . . .
H42B H -0.0152 0.0580 0.2052 0.075 Uiso 1 1 calc R U . . .
H42C H -0.0575 0.1544 0.2020 0.075 Uiso 1 1 calc R U . . .


_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
Ni N1 1.9407(11) . ?
Ni C3 1.9799(14) . ?
Ni C2 2.0070(14) . ?
Ni P 2.1730(4) . ?
Ni C2 2.1918(15) 2 ?
P N2 1.6773(13) . ?
P C11 1.8698(18) . ?
P C15 1.8758(18) . ?
N1 C1 1.3481(18) . ?
N1 C31 1.4295(17) . ?
N2 C1 1.3237(19) . ?
C1 C21 1.5096(19) . ?
C2 C3 1.443(2) . ?
C2 C2 1.444(3) 2 ?
C2 Ni 2.1917(15) 2 ?
C3 C4 1.510(2) . ?
C4 C4 1.528(4) 2 ?
C11 C12 1.527(3) . ?
C11 C14 1.528(2) . ?
C11 C13 1.532(2) . ?
C15 C16 1.511(3) . ?
C15 C17 1.516(3) . ?
C15 C18 1.526(3) . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.384(2) . ?
C23 C24 1.387(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.392(2) . ?
C31 C36 1.411(2) . ?
C31 C32 1.414(2) . ?
C32 C33 1.392(2) . ?
C32 C37 1.526(2) . ?
C33 C34 1.386(3) . ?
C34 C35 1.372(3) . ?
C35 C36 1.393(2) . ?
C36 C40 1.519(2) . ?
C37 C39 1.531(2) . ?
C37 C38 1.534(2) . ?
C40 C42 1.528(3) . ?
C40 C41 1.533(2) . ?

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 Ni C3 171.97(6) . . ?
N1 Ni C2 129.67(6) . . ?
C3 Ni C2 42.42(6) . . ?
N1 Ni P 83.81(4) . . ?
C3 Ni P 103.72(5) . . ?
C2 Ni P 137.17(5) . . ?
N1 Ni C2 101.22(5) . 2 ?
C3 Ni C2 71.37(6) . 2 ?
C2 Ni C2 39.93(8) . 2 ?
P Ni C2 174.62(4) . 2 ?
N2 P C11 102.61(7) . . ?
N2 P C15 102.19(8) . . ?
C11 P C15 113.00(9) . . ?
N2 P Ni 102.37(5) . . ?
C11 P Ni 117.80(6) . . ?
C15 P Ni 115.78(7) . . ?
C1 N1 C31 121.76(11) . . ?
C1 N1 Ni 117.02(9) . . ?
C31 N1 Ni 119.11(9) . . ?
C1 N2 P 113.53(10) . . ?
N2 C1 N1 122.64(12) . . ?
N2 C1 C21 113.77(12) . . ?
N1 C1 C21 123.58(12) . . ?
C3 C2 C2 115.35(10) . 2 ?
C3 C2 Ni 67.79(8) . . ?
C2 C2 Ni 76.94(11) 2 . ?
C3 C2 Ni 109.28(10) . 2 ?
C2 C2 Ni 63.13(10) 2 2 ?
Ni C2 Ni 134.30(7) . 2 ?
C2 C3 C4 118.55(13) . . ?
C2 C3 Ni 69.79(8) . . ?
C4 C3 Ni 112.05(11) . . ?
C3 C4 C4 113.02(10) . 2 ?
C12 C11 C14 108.43(17) . . ?
C12 C11 C13 108.94(18) . . ?
C14 C11 C13 109.62(15) . . ?
C12 C11 P 104.12(12) . . ?
C14 C11 P 112.52(14) . . ?
C13 C11 P 112.94(14) . . ?
C16 C15 C17 110.3(2) . . ?
C16 C15 C18 107.6(2) . . ?
C17 C15 C18 108.67(19) . . ?
C16 C15 P 104.93(13) . . ?
C17 C15 P 112.52(14) . . ?
C18 C15 P 112.70(16) . . ?
C26 C21 C22 117.99(14) . . ?
C26 C21 C1 125.22(13) . . ?
C22 C21 C1 116.78(13) . . ?
C23 C22 C21 121.21(16) . . ?
C22 C23 C24 120.14(17) . . ?
C25 C24 C23 119.39(15) . . ?
C24 C25 C26 120.64(15) . . ?
C25 C26 C21 120.59(15) . . ?
C36 C31 C32 120.91(13) . . ?
C36 C31 N1 120.52(13) . . ?
C32 C31 N1 118.39(12) . . ?
C33 C32 C31 118.16(14) . . ?
C33 C32 C37 121.40(14) . . ?
C31 C32 C37 120.44(13) . . ?
C34 C33 C32 121.12(16) . . ?
C35 C34 C33 120.15(16) . . ?
C34 C35 C36 121.44(16) . . ?
C35 C36 C31 118.21(15) . . ?
C35 C36 C40 119.66(14) . . ?
C31 C36 C40 122.13(14) . . ?
C32 C37 C39 113.56(15) . . ?
C32 C37 C38 112.88(13) . . ?
C39 C37 C38 108.86(14) . . ?
C36 C40 C42 112.19(16) . . ?
C36 C40 C41 111.69(15) . . ?
C42 C40 C41 110.60(16) . . ?

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 Ni P N2 3.85(6) . . . . ?
C3 Ni P N2 -173.29(7) . . . . ?
C2 Ni P N2 -141.99(8) . . . . ?
C2 Ni P N2 163.1(4) 2 . . . ?
N1 Ni P C11 -107.75(7) . . . . ?
C3 Ni P C11 75.11(8) . . . . ?
C2 Ni P C11 106.40(9) . . . . ?
C2 Ni P C11 51.5(5) 2 . . . ?
N1 Ni P C15 114.09(7) . . . . ?
C3 Ni P C15 -63.05(8) . . . . ?
C2 Ni P C15 -31.76(9) . . . . ?
C2 Ni P C15 -86.7(5) 2 . . . ?
C3 Ni N1 C1 152.5(4) . . . . ?
C2 Ni N1 C1 143.03(10) . . . . ?
P Ni N1 C1 -7.24(10) . . . . ?
C2 Ni N1 C1 174.70(10) 2 . . . ?
C3 Ni N1 C31 -11.3(5) . . . . ?
C2 Ni N1 C31 -20.74(13) . . . . ?
P Ni N1 C31 -171.02(10) . . . . ?
C2 Ni N1 C31 10.92(11) 2 . . . ?
C11 P N2 C1 122.05(12) . . . . ?
C15 P N2 C1 -120.70(13) . . . . ?
Ni P N2 C1 -0.51(12) . . . . ?
P N2 C1 N1 -5.5(2) . . . . ?
P N2 C1 C21 173.41(10) . . . . ?
C31 N1 C1 N2 172.91(13) . . . . ?
Ni N1 C1 N2 9.60(19) . . . . ?
C31 N1 C1 C21 -5.9(2) . . . . ?
Ni N1 C1 C21 -169.20(11) . . . . ?
N1 Ni C2 C3 178.05(8) . . . . ?
P Ni C2 C3 -48.43(11) . . . . ?
C2 Ni C2 C3 124.71(9) 2 . . . ?
N1 Ni C2 C2 53.34(6) . . . 2 ?
C3 Ni C2 C2 -124.71(9) . . . 2 ?
P Ni C2 C2 -173.14(6) . . . 2 ?
N1 Ni C2 Ni 82.33(12) . . . 2 ?
C3 Ni C2 Ni -95.73(13) . . . 2 ?
P Ni C2 Ni -144.15(7) . . . 2 ?
C2 Ni C2 Ni 28.98(11) 2 . . 2 ?
C2 C2 C3 C4 -42.4(2) 2 . . . ?
Ni C2 C3 C4 -104.79(13) . . . . ?
Ni C2 C3 C4 26.24(16) 2 . . . ?
C2 C2 C3 Ni 62.38(14) 2 . . . ?
Ni C2 C3 Ni 131.03(8) 2 . . . ?
N1 Ni C3 C2 -10.8(5) . . . . ?
P Ni C3 C2 148.43(8) . . . . ?
C2 Ni C3 C2 -33.84(8) 2 . . . ?
N1 Ni C3 C4 102.8(4) . . . . ?
C2 Ni C3 C4 113.60(14) . . . . ?
P Ni C3 C4 -97.97(10) . . . . ?
C2 Ni C3 C4 79.76(11) 2 . . . ?
C2 C3 C4 C4 39.3(2) . . . 2 ?
Ni C3 C4 C4 -38.91(19) . . . 2 ?
N2 P C11 C12 -71.57(14) . . . . ?
C15 P C11 C12 179.16(13) . . . . ?
Ni P C11 C12 39.90(14) . . . . ?
N2 P C11 C14 45.63(15) . . . . ?
C15 P C11 C14 -63.63(16) . . . . ?
Ni P C11 C14 157.10(12) . . . . ?
N2 P C11 C13 170.40(14) . . . . ?
C15 P C11 C13 61.14(17) . . . . ?
Ni P C11 C13 -78.13(15) . . . . ?
N2 P C15 C16 65.26(19) . . . . ?
C11 P C15 C16 174.79(18) . . . . ?
Ni P C15 C16 -45.08(19) . . . . ?
N2 P C15 C17 -174.84(19) . . . . ?
C11 P C15 C17 -65.3(2) . . . . ?
Ni P C15 C17 74.82(19) . . . . ?
N2 P C15 C18 -51.53(18) . . . . ?
C11 P C15 C18 58.00(19) . . . . ?
Ni P C15 C18 -161.87(16) . . . . ?
N2 C1 C21 C26 146.20(16) . . . . ?
N1 C1 C21 C26 -34.9(2) . . . . ?
N2 C1 C21 C22 -32.7(2) . . . . ?
N1 C1 C21 C22 146.20(16) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C1 C21 C22 C23 179.79(18) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C21 -2.2(3) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C1 C21 C26 C25 -177.77(15) . . . . ?
C1 N1 C31 C36 -69.94(18) . . . . ?
Ni N1 C31 C36 93.04(14) . . . . ?
C1 N1 C31 C32 114.89(15) . . . . ?
Ni N1 C31 C32 -82.13(14) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
N1 C31 C32 C33 175.65(13) . . . . ?
C36 C31 C32 C37 -178.90(13) . . . . ?
N1 C31 C32 C37 -3.75(19) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C37 C32 C33 C34 178.15(15) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 -0.9(2) . . . . ?
C34 C35 C36 C40 179.45(16) . . . . ?
C32 C31 C36 C35 0.5(2) . . . . ?
N1 C31 C36 C35 -174.51(13) . . . . ?
C32 C31 C36 C40 -179.78(13) . . . . ?
N1 C31 C36 C40 5.2(2) . . . . ?
C33 C32 C37 C39 -19.8(2) . . . . ?
C31 C32 C37 C39 159.55(13) . . . . ?
C33 C32 C37 C38 104.70(18) . . . . ?
C31 C32 C37 C38 -75.93(18) . . . . ?
C35 C36 C40 C42 69.6(2) . . . . ?
C31 C36 C40 C42 -110.08(18) . . . . ?
C35 C36 C40 C41 -55.2(2) . . . . ?
C31 C36 C40 C41 125.08(17) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_dal1850
_database_code_depnum_ccdc_archive 'CCDC 1950519'
loop_
_audit_author_name
_audit_author_address
'Michael J. Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H51 N2 Ni P'
_chemical_formula_sum            'C32 H51 N2 Ni P'
_chemical_formula_weight         553.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   17.7217(3)
_cell_length_b                   10.9584(2)
_cell_length_c                   16.7015(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4830(9)
_cell_angle_gamma                90
_cell_volume                     3154.06(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      72.04

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.509
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21523
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         72.366
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6104
_reflns_number_gt                5306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+0.9953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6104
_refine_ls_number_parameters     359
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.29727(2) 0.54255(2) 0.55257(2) 0.03313(9) Uani 1 1 d . . . . .
P1 P 0.21443(2) 0.45234(3) 0.46206(2) 0.02890(10) Uani 1 1 d . . . . .
N1 N 0.16652(7) 0.56635(11) 0.40565(8) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.25079(7) 0.68996(10) 0.49968(8) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.19064(8) 0.67586(13) 0.43461(9) 0.0280(3) Uani 1 1 d . . . . .
C2A C 0.36307(19) 0.4091(3) 0.5995(2) 0.0380(7) Uani 0.668(5) 1 d D . P A 1
H2AA H 0.333030 0.333321 0.600989 0.046 Uiso 0.668(5) 1 calc R U P A 1
H2AB H 0.404119 0.393794 0.569428 0.046 Uiso 0.668(5) 1 calc R U P A 1
C3A C 0.3967(4) 0.4593(9) 0.6862(4) 0.0455(7) Uani 0.668(5) 1 d D . P A 1
C4A C 0.3929(9) 0.5993(9) 0.6784(8) 0.0564(17) Uani 0.668(5) 1 d D . P A 1
H4AA H 0.425187 0.626230 0.641395 0.068 Uiso 0.668(5) 1 calc R U P A 1
H4AB H 0.339073 0.624548 0.655934 0.068 Uiso 0.668(5) 1 calc R U P A 1
H4AC H 0.412033 0.636163 0.732770 0.068 Uiso 0.668(5) 1 calc R U P A 1
C5A C 0.3465(4) 0.4216(4) 0.7433(3) 0.100(2) Uani 0.668(5) 1 d D . P A 1
H5AA H 0.368448 0.454041 0.798492 0.120 Uiso 0.668(5) 1 calc R U P A 1
H5AB H 0.293991 0.453886 0.722809 0.120 Uiso 0.668(5) 1 calc R U P A 1
H5AC H 0.344468 0.332342 0.745729 0.120 Uiso 0.668(5) 1 calc R U P A 1
C6A C 0.4810(3) 0.4177(6) 0.7187(3) 0.113(2) Uani 0.668(5) 1 d D . P A 1
H6AA H 0.512152 0.443427 0.680365 0.136 Uiso 0.668(5) 1 calc R U P A 1
H6AB H 0.501983 0.454437 0.772819 0.136 Uiso 0.668(5) 1 calc R U P A 1
H6AC H 0.482611 0.328550 0.723761 0.136 Uiso 0.668(5) 1 calc R U P A 1
C2B C 0.3321(5) 0.4070(6) 0.6261(5) 0.0536(19) Uani 0.332(5) 1 d D . P A 2
H2BA H 0.293381 0.383745 0.657587 0.064 Uiso 0.332(5) 1 calc R U P A 2
H2BB H 0.345767 0.334874 0.596704 0.064 Uiso 0.332(5) 1 calc R U P A 2
C3B C 0.4032(8) 0.4671(19) 0.6803(8) 0.0455(7) Uani 0.332(5) 1 d D . P A 2
C4B C 0.3833(19) 0.601(2) 0.6907(18) 0.0564(17) Uani 0.332(5) 1 d D . P A 2
H4BA H 0.366900 0.639141 0.636459 0.068 Uiso 0.332(5) 1 calc R U P A 2
H4BB H 0.341094 0.605774 0.719479 0.068 Uiso 0.332(5) 1 calc R U P A 2
H4BC H 0.429097 0.643134 0.722950 0.068 Uiso 0.332(5) 1 calc R U P A 2
C5B C 0.4287(5) 0.4065(7) 0.7637(5) 0.074(3) Uani 0.332(5) 1 d D . P A 2
H5BA H 0.474562 0.448494 0.796124 0.089 Uiso 0.332(5) 1 calc R U P A 2
H5BB H 0.386577 0.410950 0.792588 0.089 Uiso 0.332(5) 1 calc R U P A 2
H5BC H 0.441440 0.320829 0.756358 0.089 Uiso 0.332(5) 1 calc R U P A 2
C6B C 0.4706(5) 0.4631(10) 0.6370(6) 0.091(3) Uani 0.332(5) 1 d D . P A 2
H6BA H 0.454604 0.502161 0.582877 0.109 Uiso 0.332(5) 1 calc R U P A 2
H6BB H 0.515342 0.506526 0.670328 0.109 Uiso 0.332(5) 1 calc R U P A 2
H6BC H 0.484793 0.377980 0.629997 0.109 Uiso 0.332(5) 1 calc R U P A 2
C11 C 0.25379(9) 0.36089(14) 0.38701(10) 0.0353(3) Uani 1 1 d . . . . .
C12 C 0.31919(11) 0.43902(19) 0.36733(13) 0.0503(4) Uani 1 1 d . . . . .
H12A H 0.359131 0.453242 0.417923 0.060 Uiso 1 1 calc R U . . .
H12B H 0.342157 0.396216 0.327268 0.060 Uiso 1 1 calc R U . . .
H12C H 0.297981 0.517420 0.344254 0.060 Uiso 1 1 calc R U . . .
C13 C 0.28676(12) 0.23716(16) 0.42221(12) 0.0487(4) Uani 1 1 d . . . . .
H13A H 0.245003 0.187434 0.434728 0.058 Uiso 1 1 calc R U . . .
H13B H 0.309277 0.194756 0.381636 0.058 Uiso 1 1 calc R U . . .
H13C H 0.327008 0.250443 0.472692 0.058 Uiso 1 1 calc R U . . .
C14 C 0.19251(11) 0.34073(16) 0.30628(11) 0.0441(4) Uani 1 1 d . . . . .
H14A H 0.150038 0.290995 0.317172 0.053 Uiso 1 1 calc R U . . .
H14B H 0.172124 0.419764 0.283604 0.053 Uiso 1 1 calc R U . . .
H14C H 0.216300 0.298560 0.266617 0.053 Uiso 1 1 calc R U . . .
C15 C 0.13747(10) 0.37241(14) 0.50193(12) 0.0412(4) Uani 1 1 d . . . . .
C16 C 0.10964(12) 0.46767(18) 0.55594(14) 0.0520(5) Uani 1 1 d . . . . .
H16A H 0.153209 0.492438 0.600750 0.062 Uiso 1 1 calc R U . . .
H16B H 0.089352 0.539077 0.522474 0.062 Uiso 1 1 calc R U . . .
H16C H 0.068581 0.432325 0.579108 0.062 Uiso 1 1 calc R U . . .
C17 C 0.16829(16) 0.2620(2) 0.55590(19) 0.0780(8) Uani 1 1 d . . . . .
H17A H 0.212393 0.287023 0.600001 0.094 Uiso 0.668(5) 1 calc R U P . .
H17B H 0.127109 0.229263 0.580016 0.094 Uiso 0.668(5) 1 calc R U P . .
H17C H 0.185085 0.198939 0.522201 0.094 Uiso 0.668(5) 1 calc R U P . .
H17D H 0.137332 0.189794 0.534810 0.094 Uiso 0.332(5) 1 calc R U P . .
H17F H 0.222616 0.247554 0.554796 0.094 Uiso 0.332(5) 1 calc R U P . .
H17E H 0.164639 0.277877 0.612611 0.094 Uiso 0.332(5) 1 calc R U P . .
C18 C 0.06867(12) 0.3354(2) 0.43274(16) 0.0639(6) Uani 1 1 d . . . . .
H18A H 0.049570 0.406863 0.398752 0.077 Uiso 1 1 calc R U . . .
H18B H 0.085118 0.272637 0.398619 0.077 Uiso 1 1 calc R U . . .
H18C H 0.027141 0.302960 0.456434 0.077 Uiso 1 1 calc R U . . .
C21 C 0.14454(9) 0.78025(13) 0.38954(9) 0.0314(3) Uani 1 1 d . . . . .
C22 C 0.06478(10) 0.76271(16) 0.36074(10) 0.0392(4) Uani 1 1 d . . . . .
H22 H 0.042099 0.687443 0.370906 0.047 Uiso 1 1 calc R U . . .
C23 C 0.01819(11) 0.85414(19) 0.31737(12) 0.0508(5) Uani 1 1 d . . . . .
H23 H -0.036200 0.841829 0.299391 0.061 Uiso 1 1 calc R U . . .
C24 C 0.05070(13) 0.96295(17) 0.30030(12) 0.0544(5) Uani 1 1 d . . . . .
H24 H 0.018969 1.025068 0.270042 0.065 Uiso 1 1 calc R U . . .
C25 C 0.12957(13) 0.98052(16) 0.32757(12) 0.0512(5) Uani 1 1 d . . . . .
H25 H 0.152155 1.054654 0.315081 0.061 Uiso 1 1 calc R U . . .
C26 C 0.17661(11) 0.89097(14) 0.37322(10) 0.0396(4) Uani 1 1 d . . . . .
H26 H 0.230583 0.905436 0.393227 0.048 Uiso 1 1 calc R U . . .
C31 C 0.27647(8) 0.80525(12) 0.53604(8) 0.0275(3) Uani 1 1 d . . . . .
C32 C 0.23208(9) 0.87152(13) 0.58082(9) 0.0310(3) Uani 1 1 d . . . . .
C33 C 0.26289(10) 0.98002(14) 0.61915(11) 0.0386(3) Uani 1 1 d . . . . .
H33 H 0.233814 1.025548 0.649942 0.046 Uiso 1 1 calc R U . . .
C34 C 0.33489(11) 1.02218(14) 0.61302(11) 0.0430(4) Uani 1 1 d . . . . .
H34 H 0.354161 1.097314 0.638024 0.052 Uiso 1 1 calc R U . . .
C35 C 0.37862(10) 0.95523(14) 0.57067(11) 0.0392(4) Uani 1 1 d . . . . .
H35 H 0.428277 0.984443 0.567386 0.047 Uiso 1 1 calc R U . . .
C36 C 0.35146(9) 0.84535(13) 0.53250(9) 0.0316(3) Uani 1 1 d . . . . .
C37 C 0.15406(10) 0.82683(14) 0.59198(11) 0.0365(3) Uani 1 1 d . . . . .
H37 H 0.138414 0.755386 0.554544 0.044 Uiso 1 1 calc R U . . .
C38 C 0.09075(11) 0.92447(17) 0.56798(15) 0.0541(5) Uani 1 1 d . . . . .
H38A H 0.041468 0.892209 0.576029 0.065 Uiso 1 1 calc R U . . .
H38B H 0.105399 0.996860 0.602564 0.065 Uiso 1 1 calc R U . . .
H38C H 0.084936 0.946694 0.510025 0.065 Uiso 1 1 calc R U . . .
C39 C 0.16090(14) 0.7827(2) 0.68035(13) 0.0579(5) Uani 1 1 d . . . . .
H39A H 0.110135 0.754181 0.686499 0.069 Uiso 1 1 calc R U . . .
H39B H 0.198341 0.715482 0.692417 0.069 Uiso 1 1 calc R U . . .
H39C H 0.178610 0.850040 0.718715 0.069 Uiso 1 1 calc R U . . .
C40 C 0.40116(9) 0.77037(16) 0.48784(11) 0.0388(3) Uani 1 1 d . . . . .
H40 H 0.386773 0.682873 0.492575 0.047 Uiso 1 1 calc R U . . .
C41 C 0.38402(17) 0.8003(3) 0.39682(15) 0.0770(8) Uani 1 1 d . . . . .
H41A H 0.417024 0.750362 0.370191 0.092 Uiso 1 1 calc R U . . .
H41B H 0.329357 0.782937 0.371780 0.092 Uiso 1 1 calc R U . . .
H41C H 0.394577 0.886861 0.389612 0.092 Uiso 1 1 calc R U . . .
C42 C 0.48849(11) 0.7813(2) 0.52668(17) 0.0627(6) Uani 1 1 d . . . . .
H42A H 0.498396 0.761642 0.585456 0.075 Uiso 1 1 calc R U . . .
H42B H 0.517088 0.724346 0.499468 0.075 Uiso 1 1 calc R U . . .
H42C H 0.505663 0.864874 0.519894 0.075 Uiso 1 1 calc R U . . .


_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 C2A 1.920(3) . ?
Ni1 N2 1.9310(12) . ?
Ni1 C2B 1.935(6) . ?
Ni1 P1 2.0934(4) . ?
Ni1 C4A 2.452(15) . ?
P1 N1 1.6723(12) . ?
P1 C11 1.8628(16) . ?
P1 C15 1.8693(17) . ?
N1 C1 1.3268(19) . ?
N2 C1 1.3421(18) . ?
N2 C31 1.4293(17) . ?
C1 C21 1.5020(19) . ?
C2A C3A 1.533(7) . ?
C3A C5A 1.505(7) . ?
C3A C6A 1.535(8) . ?
C3A C4A 1.540(7) . ?
C2B C3B 1.520(14) . ?
C3B C5B 1.513(13) . ?
C3B C4B 1.526(14) . ?
C3B C6B 1.534(14) . ?
C11 C12 1.537(2) . ?
C11 C14 1.537(2) . ?
C11 C13 1.538(2) . ?
C15 C18 1.526(3) . ?
C15 C17 1.532(3) . ?
C15 C16 1.534(2) . ?
C21 C26 1.393(2) . ?
C21 C22 1.396(2) . ?
C22 C23 1.390(2) . ?
C23 C24 1.383(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.394(2) . ?
C31 C32 1.407(2) . ?
C31 C36 1.414(2) . ?
C32 C33 1.399(2) . ?
C32 C37 1.519(2) . ?
C33 C34 1.383(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.395(2) . ?
C36 C40 1.521(2) . ?
C37 C39 1.531(3) . ?
C37 C38 1.534(2) . ?
C40 C41 1.515(3) . ?
C40 C42 1.537(2) . ?

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
C2A Ni1 N2 167.84(12) . . ?
N2 Ni1 C2B 166.3(3) . . ?
C2A Ni1 P1 101.08(9) . . ?
N2 Ni1 P1 84.97(4) . . ?
C2B Ni1 P1 99.3(2) . . ?
C2A Ni1 C4A 67.1(3) . . ?
N2 Ni1 C4A 108.4(3) . . ?
P1 Ni1 C4A 165.2(2) . . ?
N1 P1 C11 104.09(7) . . ?
N1 P1 C15 103.53(7) . . ?
C11 P1 C15 113.98(8) . . ?
N1 P1 Ni1 103.44(5) . . ?
C11 P1 Ni1 115.49(5) . . ?
C15 P1 Ni1 114.27(6) . . ?
C1 N1 P1 113.09(10) . . ?
C1 N2 C31 124.05(11) . . ?
C1 N2 Ni1 116.59(9) . . ?
C31 N2 Ni1 119.04(9) . . ?
N1 C1 N2 121.80(12) . . ?
N1 C1 C21 114.51(12) . . ?
N2 C1 C21 123.69(13) . . ?
C3A C2A Ni1 100.2(4) . . ?
C5A C3A C2A 110.0(5) . . ?
C5A C3A C6A 111.3(6) . . ?
C2A C3A C6A 111.1(6) . . ?
C5A C3A C4A 107.8(6) . . ?
C2A C3A C4A 106.1(7) . . ?
C6A C3A C4A 110.2(8) . . ?
C3A C4A Ni1 80.1(6) . . ?
C3B C2B Ni1 98.2(7) . . ?
C5B C3B C2B 112.7(11) . . ?
C5B C3B C4B 110.1(16) . . ?
C2B C3B C4B 107.6(16) . . ?
C5B C3B C6B 108.9(12) . . ?
C2B C3B C6B 109.6(11) . . ?
C4B C3B C6B 107.9(15) . . ?
C12 C11 C14 107.84(15) . . ?
C12 C11 C13 109.56(15) . . ?
C14 C11 C13 109.65(13) . . ?
C12 C11 P1 105.28(11) . . ?
C14 C11 P1 111.63(11) . . ?
C13 C11 P1 112.68(12) . . ?
C18 C15 C17 110.36(19) . . ?
C18 C15 C16 108.44(16) . . ?
C17 C15 C16 108.12(18) . . ?
C18 C15 P1 112.04(14) . . ?
C17 C15 P1 112.97(13) . . ?
C16 C15 P1 104.59(11) . . ?
C26 C21 C22 118.61(14) . . ?
C26 C21 C1 124.21(14) . . ?
C22 C21 C1 117.16(14) . . ?
C23 C22 C21 120.73(17) . . ?
C24 C23 C22 120.25(18) . . ?
C25 C24 C23 119.43(16) . . ?
C24 C25 C26 120.88(18) . . ?
C21 C26 C25 120.05(17) . . ?
C32 C31 C36 120.61(13) . . ?
C32 C31 N2 121.33(13) . . ?
C36 C31 N2 117.78(13) . . ?
C33 C32 C31 118.34(14) . . ?
C33 C32 C37 119.15(14) . . ?
C31 C32 C37 122.45(13) . . ?
C34 C33 C32 121.21(16) . . ?
C35 C34 C33 119.98(15) . . ?
C34 C35 C36 121.30(15) . . ?
C35 C36 C31 118.47(15) . . ?
C35 C36 C40 120.86(14) . . ?
C31 C36 C40 120.66(13) . . ?
C32 C37 C39 110.52(15) . . ?
C32 C37 C38 111.98(13) . . ?
C39 C37 C38 111.16(16) . . ?
C41 C40 C36 111.81(15) . . ?
C41 C40 C42 110.70(18) . . ?
C36 C40 C42 113.09(15) . . ?

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
C2A Ni1 P1 N1 -168.30(12) . . . . ?
N2 Ni1 P1 N1 1.04(6) . . . . ?
C2B Ni1 P1 N1 168.0(3) . . . . ?
C4A Ni1 P1 N1 155.9(10) . . . . ?
C2A Ni1 P1 C11 -55.26(13) . . . . ?
N2 Ni1 P1 C11 114.07(7) . . . . ?
C2B Ni1 P1 C11 -79.0(3) . . . . ?
C4A Ni1 P1 C11 -91.1(10) . . . . ?
C2A Ni1 P1 C15 79.88(13) . . . . ?
N2 Ni1 P1 C15 -110.78(7) . . . . ?
C2B Ni1 P1 C15 56.1(3) . . . . ?
C4A Ni1 P1 C15 44.0(10) . . . . ?
C11 P1 N1 C1 -123.86(12) . . . . ?
C15 P1 N1 C1 116.71(12) . . . . ?
Ni1 P1 N1 C1 -2.78(12) . . . . ?
C2A Ni1 N2 C1 121.2(5) . . . . ?
C2B Ni1 N2 C1 -108.3(9) . . . . ?
P1 Ni1 N2 C1 0.74(10) . . . . ?
C4A Ni1 N2 C1 -172.7(3) . . . . ?
C2A Ni1 N2 C31 -65.0(5) . . . . ?
C2B Ni1 N2 C31 65.5(9) . . . . ?
P1 Ni1 N2 C31 174.55(11) . . . . ?
C4A Ni1 N2 C31 1.1(3) . . . . ?
P1 N1 C1 N2 3.91(19) . . . . ?
P1 N1 C1 C21 -175.22(11) . . . . ?
C31 N2 C1 N1 -176.49(14) . . . . ?
Ni1 N2 C1 N1 -3.02(19) . . . . ?
C31 N2 C1 C21 2.5(2) . . . . ?
Ni1 N2 C1 C21 176.02(11) . . . . ?
N2 Ni1 C2A C3A 86.8(6) . . . . ?
P1 Ni1 C2A C3A -154.2(3) . . . . ?
C4A Ni1 C2A C3A 16.4(4) . . . . ?
Ni1 C2A C3A C5A 90.9(6) . . . . ?
Ni1 C2A C3A C6A -145.3(5) . . . . ?
Ni1 C2A C3A C4A -25.5(7) . . . . ?
C5A C3A C4A Ni1 -98.2(5) . . . . ?
C2A C3A C4A Ni1 19.7(5) . . . . ?
C6A C3A C4A Ni1 140.1(5) . . . . ?
N2 Ni1 C2B C3B -84.4(14) . . . . ?
P1 Ni1 C2B C3B 168.2(8) . . . . ?
Ni1 C2B C3B C5B 158.3(11) . . . . ?
Ni1 C2B C3B C4B 36.8(14) . . . . ?
Ni1 C2B C3B C6B -80.3(12) . . . . ?
N1 P1 C11 C12 71.83(12) . . . . ?
C15 P1 C11 C12 -176.10(12) . . . . ?
Ni1 P1 C11 C12 -40.82(13) . . . . ?
N1 P1 C11 C14 -44.91(13) . . . . ?
C15 P1 C11 C14 67.16(14) . . . . ?
Ni1 P1 C11 C14 -157.57(10) . . . . ?
N1 P1 C11 C13 -168.81(12) . . . . ?
C15 P1 C11 C13 -56.75(14) . . . . ?
Ni1 P1 C11 C13 78.53(13) . . . . ?
N1 P1 C15 C18 54.22(14) . . . . ?
C11 P1 C15 C18 -58.18(15) . . . . ?
Ni1 P1 C15 C18 165.98(12) . . . . ?
N1 P1 C15 C17 179.61(17) . . . . ?
C11 P1 C15 C17 67.21(19) . . . . ?
Ni1 P1 C15 C17 -68.62(17) . . . . ?
N1 P1 C15 C16 -63.04(14) . . . . ?
C11 P1 C15 C16 -175.44(12) . . . . ?
Ni1 P1 C15 C16 48.73(14) . . . . ?
N1 C1 C21 C26 -142.19(16) . . . . ?
N2 C1 C21 C26 38.7(2) . . . . ?
N1 C1 C21 C22 36.2(2) . . . . ?
N2 C1 C21 C22 -142.95(15) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C1 C21 C22 C23 -179.03(16) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
C1 C21 C26 C25 177.02(16) . . . . ?
C24 C25 C26 C21 2.2(3) . . . . ?
C1 N2 C31 C32 70.33(19) . . . . ?
Ni1 N2 C31 C32 -102.99(13) . . . . ?
C1 N2 C31 C36 -115.69(16) . . . . ?
Ni1 N2 C31 C36 70.99(15) . . . . ?
C36 C31 C32 C33 2.2(2) . . . . ?
N2 C31 C32 C33 176.04(13) . . . . ?
C36 C31 C32 C37 -175.05(14) . . . . ?
N2 C31 C32 C37 -1.2(2) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C37 C32 C33 C34 177.82(15) . . . . ?
C32 C33 C34 C35 -2.0(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C34 C35 C36 C31 1.8(2) . . . . ?
C34 C35 C36 C40 -178.33(15) . . . . ?
C32 C31 C36 C35 -3.3(2) . . . . ?
N2 C31 C36 C35 -177.38(13) . . . . ?
C32 C31 C36 C40 176.82(13) . . . . ?
N2 C31 C36 C40 2.8(2) . . . . ?
C33 C32 C37 C39 -70.14(19) . . . . ?
C31 C32 C37 C39 107.12(17) . . . . ?
C33 C32 C37 C38 54.4(2) . . . . ?
C31 C32 C37 C38 -128.36(16) . . . . ?
C35 C36 C40 C41 -93.5(2) . . . . ?
C31 C36 C40 C41 86.3(2) . . . . ?
C35 C36 C40 C42 32.3(2) . . . . ?
C31 C36 C40 C42 -147.89(16) . . . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.044

