# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_dal1705
_database_code_depnum_ccdc_archive 'CCDC 1856638'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H49 N2 Ni O P'
_chemical_formula_sum            'C31 H49 N2 Ni O P'
_chemical_formula_weight         555.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.4874(4)
_cell_length_b                   10.8569(4)
_cell_length_c                   14.6279(5)
_cell_angle_alpha                70.0050(4)
_cell_angle_beta                 85.1598(5)
_cell_angle_gamma                87.5815(5)
_cell_volume                     1559.41(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.07

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            14941
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7620
_reflns_number_gt                6812
_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    'DIRDIF-2008 (Beurskens et al., 2008)'
_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)+(0.0484P)²+0.4838P] 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         7620
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.15653(2) 0.38461(2) 0.22833(2) 0.02344(6) Uani 1 1 d . . . . .
P P 0.32691(3) 0.48024(3) 0.22974(3) 0.02325(8) Uani 1 1 d . . . . .
O O 0.01819(11) 0.48660(12) 0.21436(9) 0.0425(3) Uani 1 1 d . . . . .
N1 N 0.44384(11) 0.37482(11) 0.22144(9) 0.0259(2) Uani 1 1 d . . . . .
N2 N 0.26907(11) 0.25036(10) 0.22194(8) 0.0228(2) Uani 1 1 d . . . . .
C1 C 0.39598(13) 0.26457(12) 0.21967(9) 0.0229(3) Uani 1 1 d . . . . .
C2 C -0.09467(16) 0.46328(16) 0.27638(14) 0.0416(4) Uani 1 1 d . . . . .
C3 C -0.1239(2) 0.5822(2) 0.30868(19) 0.0600(6) Uani 1 1 d . . . . .
H3A H -0.2025 0.5670 0.3520 0.072 Uiso 1 1 calc R U . . .
H3B H -0.0526 0.5954 0.3435 0.072 Uiso 1 1 calc R U . . .
H3C H -0.1352 0.6603 0.2512 0.072 Uiso 1 1 calc R U . . .
C4 C -0.2029(2) 0.4542(3) 0.2140(2) 0.0677(7) Uani 1 1 d . . . . .
H4A H -0.2841 0.4379 0.2542 0.081 Uiso 1 1 calc R U . . .
H4B H -0.2093 0.5368 0.1594 0.081 Uiso 1 1 calc R U . . .
H4C H -0.1840 0.3822 0.1887 0.081 Uiso 1 1 calc R U . . .
C5 C -0.0828(3) 0.3405(3) 0.3630(2) 0.0963(11) Uani 1 1 d . . . . .
H5A H -0.1626 0.3267 0.4048 0.116 Uiso 1 1 calc R U . . .
H5B H -0.0659 0.2656 0.3406 0.116 Uiso 1 1 calc R U . . .
H5C H -0.0120 0.3492 0.3999 0.116 Uiso 1 1 calc R U . . .
C11 C 0.35106(15) 0.62525(13) 0.11636(11) 0.0304(3) Uani 1 1 d . . . . .
C12 C 0.31429(18) 0.57873(17) 0.03424(12) 0.0394(4) Uani 1 1 d . . . . .
H12A H 0.3697 0.5047 0.0319 0.047 Uiso 1 1 calc R U . . .
H12B H 0.2249 0.5511 0.0466 0.047 Uiso 1 1 calc R U . . .
H12C H 0.3249 0.6507 -0.0283 0.047 Uiso 1 1 calc R U . . .
C13 C 0.26433(19) 0.74103(16) 0.11986(15) 0.0470(4) Uani 1 1 d . . . . .
H13A H 0.2877 0.7708 0.1723 0.056 Uiso 1 1 calc R U . . .
H13B H 0.2749 0.8129 0.0573 0.056 Uiso 1 1 calc R U . . .
H13C H 0.1749 0.7133 0.1322 0.056 Uiso 1 1 calc R U . . .
C14 C 0.49278(17) 0.66450(17) 0.09642(14) 0.0420(4) Uani 1 1 d . . . . .
H14A H 0.5458 0.5887 0.0946 0.050 Uiso 1 1 calc R U . . .
H14B H 0.5046 0.7357 0.0336 0.050 Uiso 1 1 calc R U . . .
H14C H 0.5181 0.6941 0.1484 0.050 Uiso 1 1 calc R U . . .
C15 C 0.34562(16) 0.51381(15) 0.34470(11) 0.0337(3) Uani 1 1 d . . . . .
C16 C 0.3488(3) 0.3789(2) 0.42480(14) 0.0595(6) Uani 1 1 d . . . . .
H16A H 0.4223 0.3279 0.4104 0.071 Uiso 1 1 calc R U . . .
H16B H 0.3565 0.3898 0.4879 0.071 Uiso 1 1 calc R U . . .
H16C H 0.2696 0.3326 0.4273 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2308(2) 0.5909(2) 0.36865(17) 0.0611(6) Uani 1 1 d . . . . .
H17A H 0.1521 0.5442 0.3708 0.073 Uiso 1 1 calc R U . . .
H17B H 0.2386 0.6004 0.4322 0.073 Uiso 1 1 calc R U . . .
H17C H 0.2279 0.6779 0.3183 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4683(2) 0.5861(3) 0.34126(17) 0.0609(6) Uani 1 1 d . . . . .
H18A H 0.5420 0.5363 0.3258 0.073 Uiso 1 1 calc R U . . .
H18B H 0.4655 0.6731 0.2909 0.073 Uiso 1 1 calc R U . . .
H18C H 0.4762 0.5955 0.4048 0.073 Uiso 1 1 calc R U . . .
C21 C 0.49055(13) 0.16097(13) 0.21221(10) 0.0245(3) Uani 1 1 d . . . . .
C22 C 0.46850(15) 0.07563(14) 0.16240(12) 0.0318(3) Uani 1 1 d . . . . .
H22 H 0.3890 0.0788 0.1350 0.038 Uiso 1 1 calc R U . . .
C23 C 0.56271(17) -0.01389(16) 0.15298(14) 0.0409(4) Uani 1 1 d . . . . .
H23 H 0.5477 -0.0710 0.1184 0.049 Uiso 1 1 calc R U . . .
C24 C 0.67820(17) -0.02052(17) 0.19354(14) 0.0431(4) Uani 1 1 d . . . . .
H24 H 0.7418 -0.0828 0.1876 0.052 Uiso 1 1 calc R U . . .
C25 C 0.70097(16) 0.06403(18) 0.24301(12) 0.0406(4) Uani 1 1 d . . . . .
H25 H 0.7805 0.0601 0.2707 0.049 Uiso 1 1 calc R U . . .
C26 C 0.60774(15) 0.15417(15) 0.25203(11) 0.0318(3) Uani 1 1 d . . . . .
H26 H 0.6239 0.2120 0.2858 0.038 Uiso 1 1 calc R U . . .
C31 C 0.20266(13) 0.13082(13) 0.24008(10) 0.0237(3) Uani 1 1 d . . . . .
C32 C 0.12997(13) 0.12020(14) 0.16651(11) 0.0276(3) Uani 1 1 d . . . . .
C33 C 0.05094(15) 0.01186(16) 0.18844(13) 0.0363(3) Uani 1 1 d . . . . .
H33 H 0.0009 0.0037 0.1397 0.044 Uiso 1 1 calc R U . . .
C34 C 0.04435(16) -0.08325(16) 0.27959(14) 0.0408(4) Uani 1 1 d . . . . .
H34 H -0.0115 -0.1551 0.2937 0.049 Uiso 1 1 calc R U . . .
C35 C 0.11875(16) -0.07420(15) 0.35020(13) 0.0365(3) Uani 1 1 d . . . . .
H35 H 0.1151 -0.1416 0.4122 0.044 Uiso 1 1 calc R U . . .
C36 C 0.19941(14) 0.03169(13) 0.33282(11) 0.0280(3) Uani 1 1 d . . . . .
C37 C 0.13825(15) 0.22020(15) 0.06383(11) 0.0327(3) Uani 1 1 d . . . . .
H37 H 0.2079 0.2825 0.0595 0.039 Uiso 1 1 calc R U . . .
C38 C 0.01427(19) 0.2996(2) 0.04093(14) 0.0497(4) Uani 1 1 d . . . . .
H38A H 0.0233 0.3627 -0.0256 0.060 Uiso 1 1 calc R U . . .
H38B H -0.0562 0.2404 0.0466 0.060 Uiso 1 1 calc R U . . .
H38C H -0.0039 0.3466 0.0872 0.060 Uiso 1 1 calc R U . . .
C39 C 0.1737(2) 0.1540(2) -0.01236(14) 0.0515(5) Uani 1 1 d . . . . .
H39A H 0.1784 0.2204 -0.0777 0.062 Uiso 1 1 calc R U . . .
H39B H 0.2570 0.1094 0.0000 0.062 Uiso 1 1 calc R U . . .
H39C H 0.1084 0.0898 -0.0080 0.062 Uiso 1 1 calc R U . . .
C40 C 0.27851(16) 0.03647(15) 0.41379(11) 0.0354(3) Uani 1 1 d . . . . .
H40 H 0.3329 0.1162 0.3872 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1919(2) 0.0500(2) 0.49980(13) 0.0528(5) Uani 1 1 d . . . . .
H41A H 0.2448 0.0529 0.5511 0.063 Uiso 1 1 calc R U . . .
H41B H 0.1408 0.1310 0.4776 0.063 Uiso 1 1 calc R U . . .
H41C H 0.1348 -0.0252 0.5256 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3681(2) -0.08352(18) 0.44679(15) 0.0510(5) Uani 1 1 d . . . . .
H42A H 0.4177 -0.0777 0.4990 0.061 Uiso 1 1 calc R U . . .
H42B H 0.3172 -0.1635 0.4710 0.061 Uiso 1 1 calc R U . . .
H42C H 0.4264 -0.0860 0.3915 0.061 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 O 1.7699(11) . ?
Ni N2 1.8589(11) . ?
Ni P 2.1092(4) . ?
P N1 1.6673(12) . ?
P C11 1.8630(15) . ?
P C15 1.8655(15) . ?
O C2 1.4054(19) . ?
N1 C1 1.3264(17) . ?
N2 C1 1.3427(18) . ?
N2 C31 1.4316(16) . ?
C1 C21 1.4940(18) . ?
C2 C5 1.501(3) . ?
C2 C3 1.531(3) . ?
C2 C4 1.541(3) . ?
C11 C13 1.533(2) . ?
C11 C12 1.535(2) . ?
C11 C14 1.540(2) . ?
C15 C17 1.522(2) . ?
C15 C18 1.523(3) . ?
C15 C16 1.532(2) . ?
C21 C26 1.392(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.388(2) . ?
C23 C24 1.382(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.385(2) . ?
C31 C32 1.4083(19) . ?
C31 C36 1.4130(19) . ?
C32 C33 1.397(2) . ?
C32 C37 1.521(2) . ?
C33 C34 1.378(2) . ?
C34 C35 1.377(2) . ?
C35 C36 1.396(2) . ?
C36 C40 1.518(2) . ?
C37 C38 1.525(2) . ?
C37 C39 1.534(2) . ?
C40 C41 1.534(2) . ?
C40 C42 1.535(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
O Ni N2 160.71(6) . . ?
O Ni P 114.11(4) . . ?
N2 Ni P 82.97(4) . . ?
N1 P C11 105.14(6) . . ?
N1 P C15 106.29(7) . . ?
C11 P C15 114.50(7) . . ?
N1 P Ni 104.84(4) . . ?
C11 P Ni 110.18(5) . . ?
C15 P Ni 114.85(5) . . ?
C2 O Ni 126.57(11) . . ?
C1 N1 P 110.71(10) . . ?
C1 N2 C31 126.86(11) . . ?
C1 N2 Ni 120.66(9) . . ?
C31 N2 Ni 111.24(8) . . ?
N1 C1 N2 120.79(12) . . ?
N1 C1 C21 116.43(12) . . ?
N2 C1 C21 122.76(12) . . ?
O C2 C5 111.22(16) . . ?
O C2 C3 108.76(15) . . ?
C5 C2 C3 110.9(2) . . ?
O C2 C4 106.34(16) . . ?
C5 C2 C4 111.8(2) . . ?
C3 C2 C4 107.58(16) . . ?
C13 C11 C12 109.39(14) . . ?
C13 C11 C14 111.31(13) . . ?
C12 C11 C14 108.31(14) . . ?
C13 C11 P 111.79(11) . . ?
C12 C11 P 104.93(10) . . ?
C14 C11 P 110.86(11) . . ?
C17 C15 C18 109.66(16) . . ?
C17 C15 C16 108.45(17) . . ?
C18 C15 C16 109.47(16) . . ?
C17 C15 P 110.76(12) . . ?
C18 C15 P 112.93(12) . . ?
C16 C15 P 105.40(11) . . ?
C26 C21 C22 118.92(13) . . ?
C26 C21 C1 118.52(12) . . ?
C22 C21 C1 122.47(13) . . ?
C23 C22 C21 120.05(15) . . ?
C24 C23 C22 120.51(15) . . ?
C23 C24 C25 119.81(15) . . ?
C26 C25 C24 119.94(16) . . ?
C25 C26 C21 120.76(14) . . ?
C32 C31 C36 120.73(12) . . ?
C32 C31 N2 118.22(12) . . ?
C36 C31 N2 120.74(12) . . ?
C33 C32 C31 118.49(14) . . ?
C33 C32 C37 119.38(14) . . ?
C31 C32 C37 122.10(13) . . ?
C34 C33 C32 121.11(15) . . ?
C35 C34 C33 120.02(14) . . ?
C34 C35 C36 121.57(15) . . ?
C35 C36 C31 118.03(14) . . ?
C35 C36 C40 119.09(13) . . ?
C31 C36 C40 122.88(13) . . ?
C32 C37 C38 111.88(14) . . ?
C32 C37 C39 111.11(13) . . ?
C38 C37 C39 110.29(15) . . ?
C36 C40 C41 110.80(15) . . ?
C36 C40 C42 111.35(14) . . ?
C41 C40 C42 111.30(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
O Ni P N1 -169.24(6) . . . . ?
N2 Ni P N1 1.40(6) . . . . ?
O Ni P C11 -56.58(7) . . . . ?
N2 Ni P C11 114.06(6) . . . . ?
O Ni P C15 74.50(7) . . . . ?
N2 Ni P C15 -114.86(7) . . . . ?
N2 Ni O C2 84.0(2) . . . . ?
P Ni O C2 -125.24(14) . . . . ?
C11 P N1 C1 -118.13(10) . . . . ?
C15 P N1 C1 120.08(11) . . . . ?
Ni P N1 C1 -1.94(10) . . . . ?
O Ni N2 C1 152.49(14) . . . . ?
P Ni N2 C1 -0.80(10) . . . . ?
O Ni N2 C31 -39.39(19) . . . . ?
P Ni N2 C31 167.31(9) . . . . ?
P N1 C1 N2 1.62(17) . . . . ?
P N1 C1 C21 179.93(9) . . . . ?
C31 N2 C1 N1 -166.46(12) . . . . ?
Ni N2 C1 N1 -0.35(18) . . . . ?
C31 N2 C1 C21 15.3(2) . . . . ?
Ni N2 C1 C21 -178.54(9) . . . . ?
Ni O C2 C5 3.2(3) . . . . ?
Ni O C2 C3 125.65(16) . . . . ?
Ni O C2 C4 -118.75(16) . . . . ?
N1 P C11 C13 -170.77(12) . . . . ?
C15 P C11 C13 -54.49(14) . . . . ?
Ni P C11 C13 76.77(12) . . . . ?
N1 P C11 C12 70.77(12) . . . . ?
C15 P C11 C12 -172.96(10) . . . . ?
Ni P C11 C12 -41.69(11) . . . . ?
N1 P C11 C14 -45.94(13) . . . . ?
C15 P C11 C14 70.33(13) . . . . ?
Ni P C11 C14 -158.40(10) . . . . ?
N1 P C15 C17 -170.46(14) . . . . ?
C11 P C15 C17 73.93(15) . . . . ?
Ni P C15 C17 -55.03(15) . . . . ?
N1 P C15 C18 66.10(15) . . . . ?
C11 P C15 C18 -49.51(16) . . . . ?
Ni P C15 C18 -178.47(12) . . . . ?
N1 P C15 C16 -53.36(14) . . . . ?
C11 P C15 C16 -168.97(13) . . . . ?
Ni P C15 C16 62.06(14) . . . . ?
N1 C1 C21 C26 29.76(18) . . . . ?
N2 C1 C21 C26 -151.97(13) . . . . ?
N1 C1 C21 C22 -146.73(14) . . . . ?
N2 C1 C21 C22 31.5(2) . . . . ?
C26 C21 C22 C23 -0.2(2) . . . . ?
C1 C21 C22 C23 176.31(14) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 0.2(2) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
C1 C21 C26 C25 -176.93(14) . . . . ?
C1 N2 C31 C32 -118.99(15) . . . . ?
Ni N2 C31 C32 73.81(13) . . . . ?
C1 N2 C31 C36 67.43(18) . . . . ?
Ni N2 C31 C36 -99.78(13) . . . . ?
C36 C31 C32 C33 2.3(2) . . . . ?
N2 C31 C32 C33 -171.24(13) . . . . ?
C36 C31 C32 C37 -175.67(13) . . . . ?
N2 C31 C32 C37 10.75(19) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C37 C32 C33 C34 177.67(15) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C34 C35 C36 C40 179.66(15) . . . . ?
C32 C31 C36 C35 -2.3(2) . . . . ?
N2 C31 C36 C35 171.17(13) . . . . ?
C32 C31 C36 C40 178.33(13) . . . . ?
N2 C31 C36 C40 -8.2(2) . . . . ?
C33 C32 C37 C38 69.69(19) . . . . ?
C31 C32 C37 C38 -112.31(16) . . . . ?
C33 C32 C37 C39 -54.1(2) . . . . ?
C31 C32 C37 C39 123.93(16) . . . . ?
C35 C36 C40 C41 -65.09(19) . . . . ?
C31 C36 C40 C41 114.32(16) . . . . ?
C35 C36 C40 C42 59.35(19) . . . . ?
C31 C36 C40 C42 -121.24(16) . . . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.305
_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_dal1522
_database_code_depnum_ccdc_archive 'CCDC 1856639'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H49 N2 Ni O P'
_chemical_formula_sum            'C35 H49 N2 Ni O P'
_chemical_formula_weight         603.44

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.6286(3)
_cell_length_b                   11.7724(4)
_cell_length_c                   17.2358(6)
_cell_angle_alpha                86.1898(4)
_cell_angle_beta                 79.7960(4)
_cell_angle_gamma                72.2523(4)
_cell_volume                     1640.96(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.69

_exptl_crystal_description       fragment
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.9586
_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            15564
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8001
_reflns_number_gt                7058
_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 (Sheldrick, 2015)'
_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)+(0.0474P)²+0.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8001
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.22309(2) -0.01250(2) 0.28419(2) 0.02225(7) Uani 1 1 d . . . . .
P P 0.14063(5) -0.06138(3) 0.18572(2) 0.02285(9) Uani 1 1 d . . . . .
O O 0.31637(14) -0.16711(9) 0.31564(7) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.11159(15) 0.14390(10) 0.25401(7) 0.0214(2) Uani 1 1 d . . . . .
N2 N 0.04394(17) 0.06798(11) 0.14732(8) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.03992(18) 0.15988(13) 0.18884(8) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.43368(18) -0.19175(13) 0.36106(9) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.47987(19) -0.10044(14) 0.38969(9) 0.0269(3) Uani 1 1 d . . . . .
C4 C 0.6007(2) -0.12770(16) 0.43767(10) 0.0351(4) Uani 1 1 d . . . . .
H4 H 0.6321 -0.0654 0.4567 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6754(2) -0.24498(18) 0.45780(12) 0.0436(4) Uani 1 1 d . . . . .
H5 H 0.7584 -0.2635 0.4902 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6280(2) -0.33503(16) 0.43031(12) 0.0416(4) Uani 1 1 d . . . . .
H6 H 0.6789 -0.4153 0.4447 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5080(2) -0.31145(15) 0.38226(10) 0.0334(3) Uani 1 1 d . . . . .
C8 C 0.3939(2) 0.02429(14) 0.36615(10) 0.0302(3) Uani 1 1 d . . . . .
H8A H 0.274(2) 0.0415(15) 0.3832(10) 0.025(3) Uiso 1 1 d . U . . .
H8B H 0.420(2) 0.0374(15) 0.3067(11) 0.025(3) Uiso 1 1 d . U . . .
H8C H 0.421(3) 0.085(2) 0.3918(13) 0.049(6) Uiso 1 1 d . . . . .
C9 C 0.4519(3) -0.40918(16) 0.35479(13) 0.0462(5) Uani 1 1 d . . . . .
H9A H 0.5180 -0.4867 0.3727 0.055 Uiso 1 1 calc R U . . .
H9B H 0.4661 -0.4075 0.2971 0.055 Uiso 1 1 calc R U . . .
H9C H 0.3353 -0.3970 0.3767 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0161(2) -0.14229(15) 0.21066(10) 0.0338(4) Uani 1 1 d . . . . .
C12 C -0.1550(3) -0.0596(3) 0.26770(18) 0.0836(10) Uani 1 1 d . . . . .
H12A H -0.1124 -0.0478 0.3146 0.100 Uiso 1 1 calc R U . . .
H12B H -0.1970 0.0176 0.2417 0.100 Uiso 1 1 calc R U . . .
H12C H -0.2446 -0.0956 0.2832 0.100 Uiso 1 1 calc R U . . .
C13 C 0.0453(4) -0.2606(2) 0.2529(2) 0.0894(11) Uani 1 1 d . . . . .
H13A H 0.0910 -0.2483 0.2987 0.107 Uiso 1 1 calc R U . . .
H13B H -0.0466 -0.2938 0.2704 0.107 Uiso 1 1 calc R U . . .
H13C H 0.1313 -0.3163 0.2168 0.107 Uiso 1 1 calc R U . . .
C14 C -0.0878(3) -0.1577(2) 0.13929(14) 0.0586(6) Uani 1 1 d . . . . .
H14A H -0.1265 -0.0802 0.1131 0.070 Uiso 1 1 calc R U . . .
H14B H -0.0028 -0.2127 0.1025 0.070 Uiso 1 1 calc R U . . .
H14C H -0.1806 -0.1901 0.1561 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3182(2) -0.13243(18) 0.10826(10) 0.0413(4) Uani 1 1 d . . . . .
C16 C 0.4410(3) -0.0639(4) 0.10728(17) 0.1037(14) Uani 1 1 d . . . . .
H16A H 0.4743 -0.0700 0.1593 0.124 Uiso 1 1 calc R U . . .
H16B H 0.5382 -0.0973 0.0675 0.124 Uiso 1 1 calc R U . . .
H16C H 0.3900 0.0201 0.0945 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2679(3) -0.1221(2) 0.02743(11) 0.0543(5) Uani 1 1 d . . . . .
H17A H 0.1882 -0.1663 0.0275 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2173 -0.0380 0.0148 0.065 Uiso 1 1 calc R U . . .
H17C H 0.3656 -0.1555 -0.0122 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3966(5) -0.2630(3) 0.12751(18) 0.1311(19) Uani 1 1 d . . . . .
H18A H 0.3165 -0.3070 0.1281 0.157 Uiso 1 1 calc R U . . .
H18B H 0.4934 -0.2964 0.0875 0.157 Uiso 1 1 calc R U . . .
H18C H 0.4304 -0.2699 0.1794 0.157 Uiso 1 1 calc R U . . .
C21 C -0.04478(19) 0.28005(13) 0.15647(9) 0.0265(3) Uani 1 1 d . . . . .
C22 C -0.1343(2) 0.37982(14) 0.20167(10) 0.0319(3) Uani 1 1 d . . . . .
H22 H -0.1446 0.3746 0.2575 0.038 Uiso 1 1 calc R U . . .
C23 C -0.2089(2) 0.48733(16) 0.16559(12) 0.0425(4) Uani 1 1 d . . . . .
H23 H -0.2697 0.5550 0.1969 0.051 Uiso 1 1 calc R U . . .
C24 C -0.1947(3) 0.49565(17) 0.08432(12) 0.0494(5) Uani 1 1 d . . . . .
H24 H -0.2444 0.5693 0.0598 0.059 Uiso 1 1 calc R U . . .
C25 C -0.1081(3) 0.39676(18) 0.03880(12) 0.0484(5) Uani 1 1 d . . . . .
H25 H -0.0991 0.4022 -0.0170 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0343(2) 0.28983(15) 0.07458(10) 0.0365(4) Uani 1 1 d . . . . .
H26 H 0.0243 0.2221 0.0430 0.044 Uiso 1 1 calc R U . . .
C31 C 0.11346(18) 0.24378(12) 0.29705(8) 0.0225(3) Uani 1 1 d . . . . .
C32 C 0.01445(18) 0.26629(13) 0.37223(9) 0.0253(3) Uani 1 1 d . . . . .
C33 C 0.0058(2) 0.36888(14) 0.41081(10) 0.0335(4) Uani 1 1 d . . . . .
H33 H -0.0628 0.3871 0.4607 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0952(3) 0.44467(15) 0.37802(11) 0.0403(4) Uani 1 1 d . . . . .
H34 H 0.0843 0.5158 0.4042 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2002(2) 0.41672(15) 0.30699(10) 0.0353(4) Uani 1 1 d . . . . .
H35 H 0.2654 0.4672 0.2862 0.042 Uiso 1 1 calc R U . . .
C36 C 0.21272(19) 0.31604(13) 0.26522(9) 0.0264(3) Uani 1 1 d . . . . .
C37 C -0.0857(2) 0.18467(15) 0.41003(9) 0.0304(3) Uani 1 1 d . . . . .
H37 H -0.0365 0.1057 0.3835 0.036 Uiso 1 1 calc R U . . .
C38 C -0.0773(3) 0.16319(19) 0.49808(10) 0.0446(4) Uani 1 1 d . . . . .
H38A H -0.1432 0.1104 0.5200 0.054 Uiso 1 1 calc R U . . .
H38B H 0.0377 0.1259 0.5050 0.054 Uiso 1 1 calc R U . . .
H38C H -0.1209 0.2395 0.5256 0.054 Uiso 1 1 calc R U . . .
C39 C -0.2651(2) 0.2317(2) 0.39751(14) 0.0530(5) Uani 1 1 d . . . . .
H39A H -0.3255 0.1770 0.4226 0.064 Uiso 1 1 calc R U . . .
H39B H -0.3157 0.3108 0.4210 0.064 Uiso 1 1 calc R U . . .
H39C H -0.2693 0.2376 0.3409 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3332(2) 0.28876(15) 0.18804(10) 0.0309(3) Uani 1 1 d . . . . .
H40 H 0.3180 0.2188 0.1639 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5111(2) 0.2548(2) 0.20292(12) 0.0471(5) Uani 1 1 d . . . . .
H41A H 0.5867 0.2376 0.1526 0.056 Uiso 1 1 calc R U . . .
H41B H 0.5280 0.3211 0.2284 0.056 Uiso 1 1 calc R U . . .
H41C H 0.5328 0.1839 0.2373 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3032(3) 0.39336(19) 0.12885(11) 0.0461(5) Uani 1 1 d . . . . .
H42A H 0.3835 0.3716 0.0803 0.055 Uiso 1 1 calc R U . . .
H42B H 0.1913 0.4117 0.1168 0.055 Uiso 1 1 calc R U . . .
H42C H 0.3157 0.4635 0.1517 0.055 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 O 1.8397(11) . ?
Ni N1 1.8859(12) . ?
Ni P 2.1273(4) . ?
Ni C8 2.3585(16) . ?
Ni H8A 2.023(17) . ?
Ni H8B 2.061(17) . ?
P N2 1.6554(13) . ?
P C11 1.8562(17) . ?
P C15 1.8633(17) . ?
O C2 1.3390(18) . ?
N1 C1 1.3516(18) . ?
N1 C31 1.4369(18) . ?
N2 C1 1.3248(19) . ?
C1 C21 1.5020(19) . ?
C2 C3 1.400(2) . ?
C2 C7 1.412(2) . ?
C3 C4 1.393(2) . ?
C3 C8 1.495(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.390(2) . ?
C7 C9 1.508(3) . ?
C8 H8A 0.984(18) . ?
C8 H8B 1.022(18) . ?
C8 H8C 0.97(2) . ?
C11 C14 1.516(3) . ?
C11 C13 1.518(3) . ?
C11 C12 1.533(3) . ?
C15 C16 1.513(3) . ?
C15 C17 1.518(3) . ?
C15 C18 1.520(3) . ?
C21 C22 1.392(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.384(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.385(2) . ?
C31 C36 1.405(2) . ?
C31 C32 1.412(2) . ?
C32 C33 1.393(2) . ?
C32 C37 1.523(2) . ?
C33 C34 1.381(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.394(2) . ?
C36 C40 1.522(2) . ?
C37 C39 1.526(3) . ?
C37 C38 1.533(2) . ?
C40 C41 1.527(2) . ?
C40 C42 1.535(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
O Ni N1 175.61(5) . . ?
O Ni P 94.65(4) . . ?
N1 Ni P 83.64(4) . . ?
O Ni C8 81.52(5) . . ?
N1 Ni C8 101.33(5) . . ?
P Ni C8 162.00(5) . . ?
O Ni H8A 87.9(5) . . ?
N1 Ni H8A 93.4(5) . . ?
P Ni H8A 173.5(5) . . ?
C8 Ni H8A 24.5(5) . . ?
O Ni H8B 91.5(5) . . ?
N1 Ni H8B 92.5(5) . . ?
P Ni H8B 138.2(5) . . ?
C8 Ni H8B 25.6(5) . . ?
H8A Ni H8B 47.5(7) . . ?
N2 P C11 105.32(7) . . ?
N2 P C15 105.51(8) . . ?
C11 P C15 114.82(9) . . ?
N2 P Ni 103.88(5) . . ?
C11 P Ni 114.99(6) . . ?
C15 P Ni 111.04(6) . . ?
C2 O Ni 120.17(10) . . ?
C1 N1 C31 121.19(12) . . ?
C1 N1 Ni 118.80(10) . . ?
C31 N1 Ni 119.88(9) . . ?
C1 N2 P 112.37(10) . . ?
N2 C1 N1 121.23(13) . . ?
N2 C1 C21 114.92(12) . . ?
N1 C1 C21 123.83(13) . . ?
O C2 C3 120.97(13) . . ?
O C2 C7 119.33(14) . . ?
C3 C2 C7 119.67(14) . . ?
C4 C3 C2 120.16(15) . . ?
C4 C3 C8 123.04(15) . . ?
C2 C3 C8 116.80(13) . . ?
C5 C4 C3 120.38(17) . . ?
C4 C5 C6 119.38(16) . . ?
C5 C6 C7 121.95(16) . . ?
C6 C7 C2 118.44(16) . . ?
C6 C7 C9 121.90(16) . . ?
C2 C7 C9 119.63(15) . . ?
C3 C8 Ni 100.36(10) . . ?
C3 C8 H8A 109.6(10) . . ?
Ni C8 H8A 58.3(10) . . ?
C3 C8 H8B 111.4(10) . . ?
Ni C8 H8B 60.7(10) . . ?
H8A C8 H8B 110.2(14) . . ?
C3 C8 H8C 114.0(13) . . ?
Ni C8 H8C 145.4(13) . . ?
H8A C8 H8C 103.7(16) . . ?
H8B C8 H8C 107.6(16) . . ?
C14 C11 C13 111.09(18) . . ?
C14 C11 C12 107.5(2) . . ?
C13 C11 C12 107.9(2) . . ?
C14 C11 P 112.04(13) . . ?
C13 C11 P 113.50(14) . . ?
C12 C11 P 104.28(13) . . ?
C16 C15 C17 108.8(2) . . ?
C16 C15 C18 109.8(3) . . ?
C17 C15 C18 109.3(2) . . ?
C16 C15 P 105.46(15) . . ?
C17 C15 P 111.84(14) . . ?
C18 C15 P 111.49(16) . . ?
C22 C21 C26 118.46(14) . . ?
C22 C21 C1 125.08(14) . . ?
C26 C21 C1 116.44(14) . . ?
C21 C22 C23 120.46(16) . . ?
C24 C23 C22 120.14(17) . . ?
C25 C24 C23 119.97(16) . . ?
C24 C25 C26 119.95(18) . . ?
C25 C26 C21 121.00(17) . . ?
C36 C31 C32 121.14(13) . . ?
C36 C31 N1 120.62(13) . . ?
C32 C31 N1 118.24(13) . . ?
C33 C32 C31 117.97(14) . . ?
C33 C32 C37 119.99(14) . . ?
C31 C32 C37 122.01(13) . . ?
C34 C33 C32 121.33(15) . . ?
C33 C34 C35 119.81(15) . . ?
C34 C35 C36 121.42(16) . . ?
C35 C36 C31 118.02(15) . . ?
C35 C36 C40 118.93(14) . . ?
C31 C36 C40 123.05(13) . . ?
C32 C37 C39 111.84(14) . . ?
C32 C37 C38 112.20(14) . . ?
C39 C37 C38 110.22(15) . . ?
C36 C40 C41 110.70(14) . . ?
C36 C40 C42 112.50(15) . . ?
C41 C40 C42 109.54(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
O Ni P N2 178.45(6) . . . . ?
N1 Ni P N2 2.51(6) . . . . ?
C8 Ni P N2 -104.74(14) . . . . ?
O Ni P C11 63.91(7) . . . . ?
N1 Ni P C11 -112.03(7) . . . . ?
C8 Ni P C11 140.72(14) . . . . ?
O Ni P C15 -68.58(8) . . . . ?
N1 Ni P C15 115.48(8) . . . . ?
C8 Ni P C15 8.23(15) . . . . ?
N1 Ni O C2 -134.8(6) . . . . ?
P Ni O C2 158.29(11) . . . . ?
C8 Ni O C2 -4.00(12) . . . . ?
O Ni N1 C1 -69.7(7) . . . . ?
P Ni N1 C1 -2.43(10) . . . . ?
C8 Ni N1 C1 160.06(11) . . . . ?
O Ni N1 C31 114.4(6) . . . . ?
P Ni N1 C31 -178.30(11) . . . . ?
C8 Ni N1 C31 -15.82(12) . . . . ?
C11 P N2 C1 118.70(12) . . . . ?
C15 P N2 C1 -119.45(13) . . . . ?
Ni P N2 C1 -2.56(12) . . . . ?
P N2 C1 N1 1.04(19) . . . . ?
P N2 C1 C21 179.39(10) . . . . ?
C31 N1 C1 N2 177.25(13) . . . . ?
Ni N1 C1 N2 1.4(2) . . . . ?
C31 N1 C1 C21 -0.9(2) . . . . ?
Ni N1 C1 C21 -176.77(11) . . . . ?
Ni O C2 C3 4.2(2) . . . . ?
Ni O C2 C7 -177.75(11) . . . . ?
O C2 C3 C4 179.20(15) . . . . ?
C7 C2 C3 C4 1.2(2) . . . . ?
O C2 C3 C8 -0.8(2) . . . . ?
C7 C2 C3 C8 -178.84(14) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C8 C3 C4 C5 179.66(16) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C5 C6 C7 C9 -177.71(19) . . . . ?
O C2 C7 C6 -179.16(15) . . . . ?
C3 C2 C7 C6 -1.1(2) . . . . ?
O C2 C7 C9 -1.2(2) . . . . ?
C3 C2 C7 C9 176.89(16) . . . . ?
C4 C3 C8 Ni 178.06(13) . . . . ?
C2 C3 C8 Ni -1.91(16) . . . . ?
O Ni C8 C3 3.03(10) . . . . ?
N1 Ni C8 C3 179.64(10) . . . . ?
P Ni C8 C3 -75.82(17) . . . . ?
N2 P C11 C14 57.65(16) . . . . ?
C15 P C11 C14 -57.96(17) . . . . ?
Ni P C11 C14 171.36(13) . . . . ?
N2 P C11 C13 -175.52(19) . . . . ?
C15 P C11 C13 68.9(2) . . . . ?
Ni P C11 C13 -61.8(2) . . . . ?
N2 P C11 C12 -58.32(18) . . . . ?
C15 P C11 C12 -173.93(17) . . . . ?
Ni P C11 C12 55.38(18) . . . . ?
N2 P C15 C16 73.4(2) . . . . ?
C11 P C15 C16 -171.06(19) . . . . ?
Ni P C15 C16 -38.5(2) . . . . ?
N2 P C15 C17 -44.71(17) . . . . ?
C11 P C15 C17 70.78(17) . . . . ?
Ni P C15 C17 -156.65(14) . . . . ?
N2 P C15 C18 -167.4(2) . . . . ?
C11 P C15 C18 -51.9(2) . . . . ?
Ni P C15 C18 80.7(2) . . . . ?
N2 C1 C21 C22 147.19(16) . . . . ?
N1 C1 C21 C22 -34.5(2) . . . . ?
N2 C1 C21 C26 -31.4(2) . . . . ?
N1 C1 C21 C26 146.90(16) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C1 C21 C22 C23 -179.70(16) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C1 C21 C26 C25 -179.95(17) . . . . ?
C1 N1 C31 C36 -70.98(19) . . . . ?
Ni N1 C31 C36 104.79(14) . . . . ?
C1 N1 C31 C32 109.67(16) . . . . ?
Ni N1 C31 C32 -74.56(15) . . . . ?
C36 C31 C32 C33 6.0(2) . . . . ?
N1 C31 C32 C33 -174.66(13) . . . . ?
C36 C31 C32 C37 -176.11(14) . . . . ?
N1 C31 C32 C37 3.2(2) . . . . ?
C31 C32 C33 C34 -2.0(2) . . . . ?
C37 C32 C33 C34 -179.96(16) . . . . ?
C32 C33 C34 C35 -2.5(3) . . . . ?
C33 C34 C35 C36 3.2(3) . . . . ?
C34 C35 C36 C31 0.7(2) . . . . ?
C34 C35 C36 C40 -178.84(16) . . . . ?
C32 C31 C36 C35 -5.3(2) . . . . ?
N1 C31 C36 C35 175.33(14) . . . . ?
C32 C31 C36 C40 174.17(14) . . . . ?
N1 C31 C36 C40 -5.2(2) . . . . ?
C33 C32 C37 C39 80.5(2) . . . . ?
C31 C32 C37 C39 -97.33(18) . . . . ?
C33 C32 C37 C38 -43.9(2) . . . . ?
C31 C32 C37 C38 138.22(15) . . . . ?
C35 C36 C40 C41 67.4(2) . . . . ?
C31 C36 C40 C41 -112.09(17) . . . . ?
C35 C36 C40 C42 -55.5(2) . . . . ?
C31 C36 C40 C42 124.99(16) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.052

