# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2299058'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H33 N3 Ni P, C24 H20 B'
_chemical_formula_sum            'C44 H54 B N3 Ni P'
_chemical_formula_weight         725.39

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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                   14.5193(4)
_cell_length_b                   29.0183(7)
_cell_length_c                   9.5279(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8940(10)
_cell_angle_gamma                90
_cell_volume                     3896.89(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9349
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.41

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            167470
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11915
_reflns_number_gt                10609
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0598P)²+1.8752P] 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         11915
_refine_ls_number_parameters     459
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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 0.60782(2) 0.66109(2) 0.65783(2) 0.02501(6) Uani 1 1 d . . . . .
H1NI H 0.654154 0.708848 0.619161 0.030 Uiso 1 1 d R U . . .
P1 P 0.74653(2) 0.63712(2) 0.76892(4) 0.02952(8) Uani 1 1 d . . . . .
N1 N 0.42103(8) 0.70141(4) 0.47850(12) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.42118(8) 0.63718(4) 0.58946(12) 0.0243(2) Uani 1 1 d . . . . .
N3 N 0.55879(8) 0.60472(4) 0.71352(12) 0.0253(2) Uani 1 1 d . . . . .
C1 C 0.47983(9) 0.67168(5) 0.56345(14) 0.0243(2) Uani 1 1 d . . . . .
C2 C 0.32744(10) 0.68612(5) 0.45265(16) 0.0305(3) Uani 1 1 d . . . . .
H2 H 0.273445 0.701506 0.395918 0.037 Uiso 1 1 calc R U . . .
C3 C 0.32694(10) 0.64577(5) 0.52208(16) 0.0296(3) Uani 1 1 d . . . . .
H3 H 0.273505 0.627159 0.524450 0.036 Uiso 1 1 calc R U . . .
C4 C 0.45610(11) 0.74136(5) 0.40918(15) 0.0291(3) Uani 1 1 d . . . . .
H4 H 0.504264 0.758069 0.484683 0.035 Uiso 1 1 calc R U . . .
C5 C 0.37616(14) 0.77449(6) 0.3462(2) 0.0434(4) Uani 1 1 d . . . . .
H5A H 0.330379 0.759348 0.267293 0.065 Uiso 1 1 calc R U . . .
H5B H 0.402013 0.801832 0.309007 0.065 Uiso 1 1 calc R U . . .
H5C H 0.344391 0.783696 0.421694 0.065 Uiso 1 1 calc R U . . .
C6 C 0.50445(15) 0.72390(6) 0.2949(2) 0.0441(4) Uani 1 1 d . . . . .
H6A H 0.556852 0.703378 0.339870 0.066 Uiso 1 1 calc R U . . .
H6B H 0.529231 0.750077 0.250303 0.066 Uiso 1 1 calc R U . . .
H6C H 0.458503 0.706952 0.220655 0.066 Uiso 1 1 calc R U . . .
C7 C 0.46442(9) 0.59849(5) 0.66602(14) 0.0242(2) Uani 1 1 d . . . . .
C8 C 0.41877(10) 0.55860(5) 0.68798(17) 0.0316(3) Uani 1 1 d . . . . .
H8 H 0.352087 0.555157 0.653566 0.038 Uiso 1 1 calc R U . . .
C9 C 0.47504(12) 0.52351(5) 0.76307(19) 0.0369(3) Uani 1 1 d . . . . .
H9 H 0.446606 0.495248 0.780255 0.044 Uiso 1 1 calc R U . . .
C10 C 0.57178(11) 0.52934(5) 0.81289(18) 0.0354(3) Uani 1 1 d . . . . .
H10 H 0.609976 0.505151 0.863255 0.042 Uiso 1 1 calc R U . . .
C11 C 0.61258(10) 0.57088(5) 0.78862(16) 0.0298(3) Uani 1 1 d . . . . .
C12 C 0.71610(12) 0.58189(6) 0.8456(2) 0.0470(4) Uani 1 1 d . . . . .
H12A H 0.755036 0.556730 0.819737 0.056 Uiso 1 1 calc R U . . .
H12B H 0.730730 0.584152 0.952361 0.056 Uiso 1 1 calc R U . . .
C13 C 0.81896(12) 0.61977(7) 0.6406(2) 0.0443(4) Uani 1 1 d . . . . .
C14 C 0.74861(16) 0.59166(11) 0.5252(3) 0.0752(8) Uani 1 1 d . U . . .
H14A H 0.694188 0.611034 0.480499 0.113 Uiso 1 1 calc R U . . .
H14B H 0.726657 0.564891 0.570831 0.113 Uiso 1 1 calc R U . . .
H14C H 0.780287 0.581184 0.450974 0.113 Uiso 1 1 calc R U . . .
C15 C 0.85019(19) 0.66218(10) 0.5703(3) 0.0719(8) Uani 1 1 d . U . . .
H15A H 0.900110 0.678277 0.640716 0.108 Uiso 1 1 calc R U . . .
H15B H 0.795879 0.682838 0.537422 0.108 Uiso 1 1 calc R U . . .
H15C H 0.874684 0.652754 0.487349 0.108 Uiso 1 1 calc R U . . .
C16 C 0.90523(13) 0.58986(8) 0.7061(3) 0.0577(5) Uani 1 1 d . U . . .
H16A H 0.933066 0.578293 0.628846 0.087 Uiso 1 1 calc R U . . .
H16B H 0.885539 0.563802 0.757472 0.087 Uiso 1 1 calc R U . . .
H16C H 0.952383 0.608304 0.773903 0.087 Uiso 1 1 calc R U . . .
C17 C 0.81078(13) 0.67077(7) 0.9288(2) 0.0435(4) Uani 1 1 d . . . . .
C18 C 0.7382(2) 0.68043(15) 1.0169(3) 0.0947(12) Uani 1 1 d . U . . .
H18A H 0.768225 0.698219 1.103271 0.142 Uiso 1 1 calc R U . . .
H18B H 0.714550 0.651212 1.046071 0.142 Uiso 1 1 calc R U . . .
H18C H 0.685282 0.698092 0.958216 0.142 Uiso 1 1 calc R U . . .
C19 C 0.8418(3) 0.71706(9) 0.8788(3) 0.0872(10) Uani 1 1 d . U . . .
H19A H 0.865200 0.736984 0.962842 0.131 Uiso 1 1 calc R U . . .
H19B H 0.787683 0.731844 0.812751 0.131 Uiso 1 1 calc R U . . .
H19C H 0.892545 0.712026 0.828635 0.131 Uiso 1 1 calc R U . . .
C20 C 0.89790(17) 0.64673(10) 1.0199(3) 0.0708(7) Uani 1 1 d . U . . .
H20A H 0.948982 0.647354 0.968802 0.106 Uiso 1 1 calc R U . . .
H20B H 0.882105 0.614683 1.036652 0.106 Uiso 1 1 calc R U . . .
H20C H 0.918752 0.662644 1.112800 0.106 Uiso 1 1 calc R U . . .
C21 C 0.19824(9) 0.54762(5) -0.03211(13) 0.0245(2) Uani 1 1 d . . . . .
C22 C 0.10510(10) 0.53045(6) -0.06447(16) 0.0324(3) Uani 1 1 d . . . . .
H22 H 0.060001 0.544791 -0.021102 0.039 Uiso 1 1 calc R U . . .
C23 C 0.07585(11) 0.49341(6) -0.15713(18) 0.0370(3) Uani 1 1 d . . . . .
H23 H 0.011793 0.483289 -0.176953 0.044 Uiso 1 1 calc R U . . .
C24 C 0.14017(12) 0.47129(6) -0.22048(17) 0.0356(3) Uani 1 1 d . . . . .
H24 H 0.120921 0.445775 -0.283105 0.043 Uiso 1 1 calc R U . . .
C25 C 0.23278(11) 0.48690(5) -0.19122(16) 0.0328(3) Uani 1 1 d . . . . .
H25 H 0.277695 0.472032 -0.233736 0.039 Uiso 1 1 calc R U . . .
C26 C 0.26041(10) 0.52451(5) -0.09920(15) 0.0270(2) Uani 1 1 d . . . . .
H26 H 0.324271 0.534809 -0.081490 0.032 Uiso 1 1 calc R U . . .
C27 C 0.18393(9) 0.63997(5) -0.01918(14) 0.0260(2) Uani 1 1 d . . . . .
C28 C 0.14643(11) 0.64037(5) -0.16934(16) 0.0323(3) Uani 1 1 d . . . . .
H28 H 0.142787 0.612168 -0.221033 0.039 Uiso 1 1 calc R U . . .
C29 C 0.11436(12) 0.68055(6) -0.24547(18) 0.0397(3) Uani 1 1 d . . . . .
H29 H 0.090589 0.679311 -0.347392 0.048 Uiso 1 1 calc R U . . .
C30 C 0.11674(13) 0.72216(6) -0.1744(2) 0.0420(4) Uani 1 1 d . . . . .
H30 H 0.092992 0.749395 -0.225831 0.050 Uiso 1 1 calc R U . . .
C31 C 0.15452(13) 0.72333(6) -0.0264(2) 0.0407(4) Uani 1 1 d . . . . .
H31 H 0.157142 0.751587 0.024730 0.049 Uiso 1 1 calc R U . . .
C32 C 0.18866(11) 0.68305(5) 0.04729(16) 0.0333(3) Uani 1 1 d . . . . .
H32 H 0.216620 0.684987 0.148049 0.040 Uiso 1 1 calc R U . . .
C33 C 0.34261(9) 0.59960(5) 0.12052(14) 0.0245(2) Uani 1 1 d . . . . .
C34 C 0.39138(10) 0.61558(5) 0.01956(15) 0.0302(3) Uani 1 1 d . . . . .
H34 H 0.355566 0.623633 -0.074377 0.036 Uiso 1 1 calc R U . . .
C35 C 0.48961(11) 0.62022(6) 0.05017(17) 0.0351(3) Uani 1 1 d . . . . .
H35 H 0.519288 0.631035 -0.022207 0.042 Uiso 1 1 calc R U . . .
C36 C 0.54414(11) 0.60903(6) 0.18643(18) 0.0357(3) Uani 1 1 d . . . . .
H36 H 0.611261 0.611860 0.208241 0.043 Uiso 1 1 calc R U . . .
C37 C 0.49895(11) 0.59370(6) 0.28989(17) 0.0344(3) Uani 1 1 d . . . . .
H37 H 0.535251 0.586137 0.383964 0.041 Uiso 1 1 calc R U . . .
C38 C 0.40032(10) 0.58924(5) 0.25714(15) 0.0285(3) Uani 1 1 d . . . . .
H38 H 0.371159 0.578757 0.330500 0.034 Uiso 1 1 calc R U . . .
C39 C 0.18150(9) 0.58522(5) 0.21429(14) 0.0259(2) Uani 1 1 d . . . . .
C40 C 0.11703(10) 0.61439(6) 0.25834(16) 0.0315(3) Uani 1 1 d . . . . .
H40 H 0.096229 0.641358 0.203295 0.038 Uiso 1 1 calc R U . . .
C41 C 0.08196(11) 0.60547(7) 0.38013(18) 0.0392(4) Uani 1 1 d . . . . .
H41 H 0.038149 0.626277 0.405666 0.047 Uiso 1 1 calc R U . . .
C42 C 0.11019(12) 0.56691(7) 0.46337(17) 0.0403(4) Uani 1 1 d . . . . .
H42 H 0.087270 0.561186 0.547110 0.048 Uiso 1 1 calc R U . . .
C43 C 0.17257(12) 0.53670(6) 0.42265(17) 0.0373(3) Uani 1 1 d . . . . .
H43 H 0.192619 0.509754 0.478242 0.045 Uiso 1 1 calc R U . . .
C44 C 0.20610(11) 0.54570(5) 0.30015(16) 0.0316(3) Uani 1 1 d . . . . .
H44 H 0.247755 0.523980 0.273309 0.038 Uiso 1 1 calc R U . . .
B1 B 0.22615(10) 0.59331(5) 0.07233(15) 0.0243(3) Uani 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 C1 1.8852(13) . ?
Ni1 N3 1.9093(11) . ?
Ni1 P1 2.1533(4) . ?
Ni1 H1NI 1.6212 . ?
P1 C12 1.8582(17) . ?
P1 C17 1.8608(18) . ?
P1 C13 1.8632(18) . ?
N1 C1 1.3402(17) . ?
N1 C2 1.3940(18) . ?
N1 C4 1.4835(18) . ?
N2 C1 1.3748(17) . ?
N2 C3 1.3873(17) . ?
N2 C7 1.4026(17) . ?
N3 C7 1.3480(17) . ?
N3 C11 1.3483(17) . ?
C2 C3 1.346(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.515(2) . ?
C4 C6 1.518(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3746(19) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.505(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.522(3) . ?
C13 C16 1.528(3) . ?
C13 C14 1.542(3) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.521(3) . ?
C17 C18 1.522(3) . ?
C17 C19 1.529(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C26 1.3965(19) . ?
C21 C22 1.4043(19) . ?
C21 B1 1.6488(19) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3970(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.396(2) . ?
C27 C28 1.4034(19) . ?
C27 B1 1.647(2) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.4011(19) . ?
C33 C34 1.4031(19) . ?
C33 B1 1.6524(19) . ?
C34 C35 1.392(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.3993(19) . ?
C39 C44 1.404(2) . ?
C39 B1 1.651(2) . ?
C40 C41 1.399(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(2) . ?
C43 H43 0.9500 . ?
C44 H44 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
C1 Ni1 N3 83.21(5) . . ?
C1 Ni1 P1 170.28(4) . . ?
N3 Ni1 P1 87.35(4) . . ?
C1 Ni1 H1NI 99.6 . . ?
N3 Ni1 H1NI 176.7 . . ?
P1 Ni1 H1NI 89.9 . . ?
C12 P1 C17 104.51(9) . . ?
C12 P1 C13 104.47(10) . . ?
C17 P1 C13 115.35(9) . . ?
C12 P1 Ni1 100.91(5) . . ?
C17 P1 Ni1 117.30(6) . . ?
C13 P1 Ni1 111.93(6) . . ?
C1 N1 C2 110.75(12) . . ?
C1 N1 C4 122.34(12) . . ?
C2 N1 C4 126.45(12) . . ?
C1 N2 C3 111.75(12) . . ?
C1 N2 C7 117.22(11) . . ?
C3 N2 C7 130.77(12) . . ?
C7 N3 C11 119.54(12) . . ?
C7 N3 Ni1 116.00(9) . . ?
C11 N3 Ni1 124.36(10) . . ?
N1 C1 N2 104.20(11) . . ?
N1 C1 Ni1 143.61(11) . . ?
N2 C1 Ni1 112.18(9) . . ?
C3 C2 N1 108.07(12) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 105.22(12) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
N1 C4 C5 111.08(13) . . ?
N1 C4 C6 109.02(12) . . ?
C5 C4 C6 111.73(13) . . ?
N1 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 123.38(13) . . ?
N3 C7 N2 111.05(11) . . ?
C8 C7 N2 125.55(12) . . ?
C7 C8 C9 116.71(13) . . ?
C7 C8 H8 121.6 . . ?
C9 C8 H8 121.6 . . ?
C10 C9 C8 120.70(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.28(14) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N3 C11 C10 120.36(13) . . ?
N3 C11 C12 115.98(13) . . ?
C10 C11 C12 123.64(13) . . ?
C11 C12 P1 110.63(11) . . ?
C11 C12 H12A 109.5 . . ?
P1 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C15 C13 C16 109.72(17) . . ?
C15 C13 C14 109.3(2) . . ?
C16 C13 C14 109.16(18) . . ?
C15 C13 P1 110.19(15) . . ?
C16 C13 P1 114.96(15) . . ?
C14 C13 P1 103.25(13) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 111.1(2) . . ?
C20 C17 C19 108.3(2) . . ?
C18 C17 C19 107.8(3) . . ?
C20 C17 P1 114.26(15) . . ?
C18 C17 P1 105.73(15) . . ?
C19 C17 P1 109.46(15) . . ?
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 . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 115.04(12) . . ?
C26 C21 B1 124.77(11) . . ?
C22 C21 B1 120.13(12) . . ?
C23 C22 C21 123.00(14) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C22 119.96(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.03(14) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.09(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 122.87(13) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C32 C27 C28 114.83(14) . . ?
C32 C27 B1 121.65(12) . . ?
C28 C27 B1 123.40(12) . . ?
C29 C28 C27 122.49(15) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C30 C29 C28 120.71(15) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 118.54(16) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C30 C31 C32 119.94(16) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 123.40(14) . . ?
C31 C32 H32 118.3 . . ?
C27 C32 H32 118.3 . . ?
C38 C33 C34 114.85(12) . . ?
C38 C33 B1 125.33(12) . . ?
C34 C33 B1 119.81(12) . . ?
C35 C34 C33 123.27(14) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C36 C35 C34 119.95(14) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 118.74(14) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.49(14) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 122.69(14) . . ?
C37 C38 H38 118.7 . . ?
C33 C38 H38 118.7 . . ?
C40 C39 C44 114.48(13) . . ?
C40 C39 B1 125.60(13) . . ?
C44 C39 B1 119.90(12) . . ?
C41 C40 C39 122.68(15) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C42 C41 C40 120.75(15) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 118.62(14) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 120.06(16) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 123.37(15) . . ?
C43 C44 H44 118.3 . . ?
C39 C44 H44 118.3 . . ?
C27 B1 C21 109.59(10) . . ?
C27 B1 C39 112.41(11) . . ?
C21 B1 C39 106.98(11) . . ?
C27 B1 C33 106.40(11) . . ?
C21 B1 C33 110.07(11) . . ?
C39 B1 C33 111.40(10) . . ?

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
C2 N1 C1 N2 0.46(15) . . . . ?
C4 N1 C1 N2 -172.30(11) . . . . ?
C2 N1 C1 Ni1 -178.32(14) . . . . ?
C4 N1 C1 Ni1 8.9(2) . . . . ?
C3 N2 C1 N1 -0.49(15) . . . . ?
C7 N2 C1 N1 174.33(11) . . . . ?
C3 N2 C1 Ni1 178.73(9) . . . . ?
C7 N2 C1 Ni1 -6.45(15) . . . . ?
N3 Ni1 C1 N1 -177.69(18) . . . . ?
N3 Ni1 C1 N2 3.59(9) . . . . ?
C1 N1 C2 C3 -0.28(16) . . . . ?
C4 N1 C2 C3 172.11(13) . . . . ?
N1 C2 C3 N2 -0.03(16) . . . . ?
C1 N2 C3 C2 0.33(16) . . . . ?
C7 N2 C3 C2 -173.59(13) . . . . ?
C1 N1 C4 C5 -168.00(13) . . . . ?
C2 N1 C4 C5 20.42(19) . . . . ?
C1 N1 C4 C6 68.46(17) . . . . ?
C2 N1 C4 C6 -103.12(16) . . . . ?
C11 N3 C7 C8 -1.1(2) . . . . ?
Ni1 N3 C7 C8 175.42(11) . . . . ?
C11 N3 C7 N2 -179.46(12) . . . . ?
Ni1 N3 C7 N2 -2.98(14) . . . . ?
C1 N2 C7 N3 6.16(16) . . . . ?
C3 N2 C7 N3 179.80(13) . . . . ?
C1 N2 C7 C8 -172.20(13) . . . . ?
C3 N2 C7 C8 1.4(2) . . . . ?
N3 C7 C8 C9 -0.2(2) . . . . ?
N2 C7 C8 C9 177.96(14) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C7 N3 C11 C10 2.1(2) . . . . ?
Ni1 N3 C11 C10 -174.05(12) . . . . ?
C7 N3 C11 C12 -176.22(15) . . . . ?
Ni1 N3 C11 C12 7.6(2) . . . . ?
C9 C10 C11 N3 -1.9(2) . . . . ?
C9 C10 C11 C12 176.28(18) . . . . ?
N3 C11 C12 P1 -9.8(2) . . . . ?
C10 C11 C12 P1 171.97(14) . . . . ?
C17 P1 C12 C11 129.77(14) . . . . ?
C13 P1 C12 C11 -108.67(15) . . . . ?
Ni1 P1 C12 C11 7.60(15) . . . . ?
C12 P1 C13 C15 -179.33(16) . . . . ?
C17 P1 C13 C15 -65.22(18) . . . . ?
Ni1 P1 C13 C15 72.33(17) . . . . ?
C12 P1 C13 C16 -54.73(16) . . . . ?
C17 P1 C13 C16 59.38(18) . . . . ?
Ni1 P1 C13 C16 -163.07(13) . . . . ?
C12 P1 C13 C14 64.05(18) . . . . ?
C17 P1 C13 C14 178.16(16) . . . . ?
Ni1 P1 C13 C14 -44.29(18) . . . . ?
C12 P1 C17 C20 57.1(2) . . . . ?
C13 P1 C17 C20 -57.0(2) . . . . ?
Ni1 P1 C17 C20 167.81(16) . . . . ?
C12 P1 C17 C18 -65.4(2) . . . . ?
C13 P1 C17 C18 -179.5(2) . . . . ?
Ni1 P1 C17 C18 45.3(2) . . . . ?
C12 P1 C17 C19 178.72(19) . . . . ?
C13 P1 C17 C19 64.6(2) . . . . ?
Ni1 P1 C17 C19 -70.57(19) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
B1 C21 C22 C23 176.92(15) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C22 C21 C26 C25 -0.3(2) . . . . ?
B1 C21 C26 C25 -177.57(13) . . . . ?
C24 C25 C26 C21 0.6(2) . . . . ?
C32 C27 C28 C29 -1.5(2) . . . . ?
B1 C27 C28 C29 -177.52(14) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C29 C30 C31 2.0(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C27 -2.6(3) . . . . ?
C28 C27 C32 C31 3.3(2) . . . . ?
B1 C27 C32 C31 179.46(14) . . . . ?
C38 C33 C34 C35 1.1(2) . . . . ?
B1 C33 C34 C35 -177.62(14) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C34 C35 C36 C37 -0.5(2) . . . . ?
C35 C36 C37 C38 0.5(2) . . . . ?
C36 C37 C38 C33 0.3(2) . . . . ?
C34 C33 C38 C37 -1.0(2) . . . . ?
B1 C33 C38 C37 177.59(13) . . . . ?
C44 C39 C40 C41 1.6(2) . . . . ?
B1 C39 C40 C41 -179.96(13) . . . . ?
C39 C40 C41 C42 0.1(2) . . . . ?
C40 C41 C42 C43 -1.2(2) . . . . ?
C41 C42 C43 C44 0.4(2) . . . . ?
C42 C43 C44 C39 1.5(2) . . . . ?
C40 C39 C44 C43 -2.4(2) . . . . ?
B1 C39 C44 C43 179.06(13) . . . . ?
C32 C27 B1 C21 173.22(13) . . . . ?
C28 C27 B1 C21 -10.97(18) . . . . ?
C32 C27 B1 C39 54.40(17) . . . . ?
C28 C27 B1 C39 -129.79(14) . . . . ?
C32 C27 B1 C33 -67.80(16) . . . . ?
C28 C27 B1 C33 108.01(14) . . . . ?
C26 C21 B1 C27 101.98(15) . . . . ?
C22 C21 B1 C27 -75.12(16) . . . . ?
C26 C21 B1 C39 -135.89(13) . . . . ?
C22 C21 B1 C39 47.00(16) . . . . ?
C26 C21 B1 C33 -14.70(18) . . . . ?
C22 C21 B1 C33 168.19(12) . . . . ?
C40 C39 B1 C27 -1.69(18) . . . . ?
C44 C39 B1 C27 176.68(12) . . . . ?
C40 C39 B1 C21 -122.03(14) . . . . ?
C44 C39 B1 C21 56.35(15) . . . . ?
C40 C39 B1 C33 117.63(14) . . . . ?
C44 C39 B1 C33 -64.00(16) . . . . ?
C38 C33 B1 C27 136.58(13) . . . . ?
C34 C33 B1 C27 -44.86(16) . . . . ?
C38 C33 B1 C21 -104.76(14) . . . . ?
C34 C33 B1 C21 73.80(15) . . . . ?
C38 C33 B1 C39 13.74(18) . . . . ?
C34 C33 B1 C39 -167.69(12) . . . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2299059'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 N3 Ni O P'
_chemical_formula_sum            'C26 H36 N3 Ni O P'
_chemical_formula_weight         496.26

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   21.355(2)
_cell_length_b                   21.355(2)
_cell_length_c                   11.6688(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5321.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.32

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            175281
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         25.237
_diffrn_reflns_theta_full        25.237
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4813
_reflns_number_gt                4114
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+4.7321P] 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         4813
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0932
_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_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 0.27201(2) 0.50776(2) 0.21996(3) 0.02723(11) Uani 1 1 d . . . . .
P1 P 0.29897(3) 0.57991(3) 0.09161(5) 0.02737(14) Uani 1 1 d . . . . .
O1 O 0.35308(8) 0.49203(9) 0.26094(17) 0.0457(5) Uani 1 1 d . . . . .
H1 H 0.353787 0.474399 0.325279 0.069 Uiso 1 1 calc R U . . .
N1 N 0.23866(10) 0.41247(10) 0.41051(19) 0.0371(5) Uani 1 1 d . . . . .
N2 N 0.16707(9) 0.44830(10) 0.30014(19) 0.0369(5) Uani 1 1 d . . . . .
N3 N 0.18985(9) 0.52182(9) 0.16709(17) 0.0309(4) Uani 1 1 d . . . . .
C1 C 0.22970(11) 0.45239(11) 0.3219(2) 0.0326(5) Uani 1 1 d . . . . .
C2 C 0.18203(13) 0.38402(14) 0.4417(3) 0.0488(7) Uani 1 1 d . . . . .
H2 H 0.176265 0.354333 0.501426 0.059 Uiso 1 1 calc R U . . .
C3 C 0.13748(13) 0.40636(14) 0.3718(3) 0.0500(7) Uani 1 1 d . . . . .
H3 H 0.094331 0.395514 0.371751 0.060 Uiso 1 1 calc R U . . .
C4 C 0.29570(11) 0.40589(11) 0.4747(2) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.30963(13) 0.45104(12) 0.5563(2) 0.0411(6) Uani 1 1 d . . . . .
C6 C 0.36311(14) 0.44306(14) 0.6221(2) 0.0476(7) Uani 1 1 d . . . . .
H6 H 0.373328 0.473688 0.678156 0.057 Uiso 1 1 calc R U . . .
C7 C 0.40213(14) 0.39162(15) 0.6086(2) 0.0488(7) Uani 1 1 d . . . . .
C8 C 0.38732(13) 0.34850(13) 0.5244(2) 0.0457(7) Uani 1 1 d . . . . .
H8 H 0.414460 0.313859 0.512487 0.055 Uiso 1 1 calc R U . . .
C9 C 0.33424(12) 0.35409(12) 0.4568(2) 0.0381(6) Uani 1 1 d . . . . .
C10 C 0.26871(17) 0.50798(15) 0.5732(3) 0.0649(10) Uani 1 1 d . . . . .
H10A H 0.283952 0.532114 0.638937 0.097 Uiso 1 1 calc R U . . .
H10B H 0.225481 0.494659 0.587357 0.097 Uiso 1 1 calc R U . . .
H10C H 0.270139 0.534111 0.504190 0.097 Uiso 1 1 calc R U . . .
C11 C 0.45855(17) 0.3830(2) 0.6844(3) 0.0741(11) Uani 1 1 d . . . . .
H11A H 0.445041 0.368453 0.760136 0.111 Uiso 1 1 calc R U . . .
H11B H 0.480680 0.422928 0.692192 0.111 Uiso 1 1 calc R U . . .
H11C H 0.486624 0.351840 0.650166 0.111 Uiso 1 1 calc R U . . .
C12 C 0.31909(16) 0.30632(15) 0.3677(3) 0.0628(9) Uani 1 1 d . . . . .
H12A H 0.280394 0.284494 0.388741 0.094 Uiso 1 1 calc R U . . .
H12B H 0.353443 0.276034 0.362323 0.094 Uiso 1 1 calc R U . . .
H12C H 0.313477 0.327057 0.293472 0.094 Uiso 1 1 calc R U . . .
C13 C 0.14303(11) 0.48738(12) 0.2133(2) 0.0341(5) Uani 1 1 d . . . . .
C14 C 0.08153(12) 0.48963(13) 0.1826(2) 0.0409(6) Uani 1 1 d . . . . .
H14 H 0.050674 0.463779 0.217277 0.049 Uiso 1 1 calc R U . . .
C15 C 0.06695(12) 0.53315(14) 0.0955(2) 0.0449(7) Uani 1 1 d . . . . .
H15 H 0.024870 0.536770 0.069976 0.054 Uiso 1 1 calc R U . . .
C16 C 0.11142(12) 0.56977(13) 0.0477(2) 0.0420(6) Uani 1 1 d . . . . .
H16 H 0.099740 0.599475 -0.008985 0.050 Uiso 1 1 calc R U . . .
C17 C 0.17602(11) 0.56471(12) 0.0808(2) 0.0341(5) Uani 1 1 d . . . . .
C18 C 0.22496(11) 0.59758(12) 0.0339(2) 0.0360(6) Uani 1 1 d . . . . .
H18 H 0.219283 0.627598 -0.025259 0.043 Uiso 1 1 calc R U . . .
C19 C 0.34939(12) 0.55192(12) -0.0293(2) 0.0379(6) Uani 1 1 d . . . . .
C20 C 0.31981(16) 0.48855(14) -0.0626(3) 0.0542(8) Uani 1 1 d . . . . .
H20A H 0.276708 0.495310 -0.088616 0.081 Uiso 1 1 calc R U . . .
H20B H 0.319678 0.460709 0.004205 0.081 Uiso 1 1 calc R U . . .
H20C H 0.344251 0.469385 -0.124382 0.081 Uiso 1 1 calc R U . . .
C21 C 0.34779(16) 0.59553(15) -0.1333(2) 0.0547(8) Uani 1 1 d . . . . .
H21A H 0.371415 0.576598 -0.196373 0.082 Uiso 1 1 calc R U . . .
H21B H 0.366661 0.635853 -0.112861 0.082 Uiso 1 1 calc R U . . .
H21C H 0.304284 0.602082 -0.157116 0.082 Uiso 1 1 calc R U . . .
C22 C 0.41725(13) 0.54023(16) 0.0090(3) 0.0548(8) Uani 1 1 d . . . . .
H22A H 0.417266 0.519509 0.083968 0.082 Uiso 1 1 calc R U . . .
H22B H 0.439414 0.580291 0.014734 0.082 Uiso 1 1 calc R U . . .
H22C H 0.438339 0.513428 -0.047173 0.082 Uiso 1 1 calc R U . . .
C23 C 0.32918(11) 0.65239(11) 0.1619(2) 0.0310(5) Uani 1 1 d . . . . .
C24 C 0.33183(13) 0.70843(12) 0.0802(2) 0.0430(6) Uani 1 1 d . . . . .
H24A H 0.340614 0.746620 0.123874 0.064 Uiso 1 1 calc R U . . .
H24B H 0.291521 0.712771 0.040807 0.064 Uiso 1 1 calc R U . . .
H24C H 0.365045 0.701769 0.023509 0.064 Uiso 1 1 calc R U . . .
C25 C 0.39331(12) 0.64162(13) 0.2170(2) 0.0414(6) Uani 1 1 d . . . . .
H25A H 0.425302 0.638698 0.156988 0.062 Uiso 1 1 calc R U . . .
H25B H 0.392524 0.602597 0.261133 0.062 Uiso 1 1 calc R U . . .
H25C H 0.403185 0.676679 0.268072 0.062 Uiso 1 1 calc R U . . .
C26 C 0.28202(14) 0.66586(13) 0.2580(2) 0.0446(6) Uani 1 1 d . . . . .
H26A H 0.294401 0.704034 0.298735 0.067 Uiso 1 1 calc R U . . .
H26B H 0.281306 0.630586 0.311687 0.067 Uiso 1 1 calc R U . . .
H26C H 0.240220 0.671575 0.224918 0.067 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 O1 1.8272(18) . ?
Ni1 N3 1.8839(19) . ?
Ni1 C1 1.905(2) . ?
Ni1 P1 2.2246(7) . ?
P1 C18 1.759(2) . ?
P1 C23 1.867(2) . ?
P1 C19 1.873(3) . ?
O1 H1 0.8400 . ?
N1 C1 1.354(3) . ?
N1 C2 1.402(3) . ?
N1 C4 1.437(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.379(3) . ?
N2 C13 1.409(3) . ?
N3 C13 1.353(3) . ?
N3 C17 1.392(3) . ?
C2 C3 1.341(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C9 1.395(3) . ?
C5 C6 1.387(4) . ?
C5 C10 1.510(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 C11 1.506(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.492(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.362(3) . ?
C14 C15 1.412(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.437(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.530(4) . ?
C19 C22 1.537(4) . ?
C19 C20 1.543(4) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.530(3) . ?
C23 C24 1.531(3) . ?
C23 C26 1.535(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 N3 175.87(9) . . ?
O1 Ni1 C1 99.89(9) . . ?
N3 Ni1 C1 82.05(9) . . ?
O1 Ni1 P1 93.35(6) . . ?
N3 Ni1 P1 84.84(6) . . ?
C1 Ni1 P1 166.65(7) . . ?
C18 P1 C23 107.51(12) . . ?
C18 P1 C19 107.26(12) . . ?
C23 P1 C19 113.39(11) . . ?
C18 P1 Ni1 100.01(8) . . ?
C23 P1 Ni1 111.59(8) . . ?
C19 P1 Ni1 115.78(9) . . ?
Ni1 O1 H1 109.5 . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 123.6(2) . . ?
C1 N2 C3 112.2(2) . . ?
C1 N2 C13 116.9(2) . . ?
C3 N2 C13 130.8(2) . . ?
C13 N3 C17 119.3(2) . . ?
C13 N3 Ni1 118.09(16) . . ?
C17 N3 Ni1 122.62(16) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Ni1 143.20(18) . . ?
N2 C1 Ni1 112.87(17) . . ?
C3 C2 N1 107.5(2) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.0(2) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 121.8(2) . . ?
C5 C4 N1 118.1(2) . . ?
C9 C4 N1 120.0(2) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 C10 121.7(3) . . ?
C6 C5 C10 120.2(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C11 121.2(3) . . ?
C6 C7 C11 120.7(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C12 121.0(3) . . ?
C4 C9 C12 121.3(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 126.0(2) . . ?
N3 C13 N2 109.8(2) . . ?
C14 C13 N2 124.1(2) . . ?
C13 C14 C15 115.2(2) . . ?
C13 C14 H14 122.4 . . ?
C15 C14 H14 122.4 . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 N3 117.6(2) . . ?
C18 C17 C16 125.8(2) . . ?
N3 C17 C16 116.6(2) . . ?
C17 C18 P1 114.95(18) . . ?
C17 C18 H18 122.5 . . ?
P1 C18 H18 122.5 . . ?
C21 C19 C22 110.5(2) . . ?
C21 C19 C20 109.0(2) . . ?
C22 C19 C20 108.5(2) . . ?
C21 C19 P1 112.97(19) . . ?
C22 C19 P1 112.00(19) . . ?
C20 C19 P1 103.54(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.2(2) . . ?
C25 C23 C26 108.0(2) . . ?
C24 C23 C26 109.4(2) . . ?
C25 C23 P1 111.67(16) . . ?
C24 C23 P1 112.78(17) . . ?
C26 C23 P1 104.45(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C1 Ni1 N3 C13 -4.15(19) . . . . ?
P1 Ni1 N3 C13 178.37(18) . . . . ?
C1 Ni1 N3 C17 177.6(2) . . . . ?
P1 Ni1 N3 C17 0.17(18) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C4 N1 C1 N2 -171.6(2) . . . . ?
C2 N1 C1 Ni1 -177.4(3) . . . . ?
C4 N1 C1 Ni1 10.5(5) . . . . ?
C3 N2 C1 N1 -0.8(3) . . . . ?
C13 N2 C1 N1 177.5(2) . . . . ?
C3 N2 C1 Ni1 177.8(2) . . . . ?
C13 N2 C1 Ni1 -3.9(3) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C4 N1 C2 C3 172.3(3) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 0.9(3) . . . . ?
C13 N2 C3 C2 -177.1(3) . . . . ?
C1 N1 C4 C5 77.4(3) . . . . ?
C2 N1 C4 C5 -93.7(3) . . . . ?
C1 N1 C4 C9 -104.7(3) . . . . ?
C2 N1 C4 C9 84.2(3) . . . . ?
C9 C4 C5 C6 -1.0(4) . . . . ?
N1 C4 C5 C6 176.9(2) . . . . ?
C9 C4 C5 C10 178.3(3) . . . . ?
N1 C4 C5 C10 -3.9(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C10 C5 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C5 C6 C7 C11 -177.6(3) . . . . ?
C6 C7 C8 C9 -2.1(5) . . . . ?
C11 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C4 1.0(4) . . . . ?
C7 C8 C9 C12 -179.2(3) . . . . ?
C5 C4 C9 C8 0.6(4) . . . . ?
N1 C4 C9 C8 -177.2(2) . . . . ?
C5 C4 C9 C12 -179.2(3) . . . . ?
N1 C4 C9 C12 3.0(4) . . . . ?
C17 N3 C13 C14 0.8(4) . . . . ?
Ni1 N3 C13 C14 -177.4(2) . . . . ?
C17 N3 C13 N2 -178.7(2) . . . . ?
Ni1 N3 C13 N2 3.0(3) . . . . ?
C1 N2 C13 N3 0.7(3) . . . . ?
C3 N2 C13 N3 178.6(3) . . . . ?
C1 N2 C13 C14 -178.9(3) . . . . ?
C3 N2 C13 C14 -0.9(5) . . . . ?
N3 C13 C14 C15 -1.1(4) . . . . ?
N2 C13 C14 C15 178.4(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C13 N3 C17 C18 -178.3(2) . . . . ?
Ni1 N3 C17 C18 -0.1(3) . . . . ?
C13 N3 C17 C16 0.7(3) . . . . ?
Ni1 N3 C17 C16 178.93(18) . . . . ?
C15 C16 C17 C18 176.8(3) . . . . ?
C15 C16 C17 N3 -2.1(4) . . . . ?
N3 C17 C18 P1 -0.1(3) . . . . ?
C16 C17 C18 P1 -179.0(2) . . . . ?
C23 P1 C18 C17 -116.4(2) . . . . ?
C19 P1 C18 C17 121.3(2) . . . . ?
Ni1 P1 C18 C17 0.2(2) . . . . ?
C18 P1 C19 C21 49.6(2) . . . . ?
C23 P1 C19 C21 -68.9(2) . . . . ?
Ni1 P1 C19 C21 160.21(18) . . . . ?
C18 P1 C19 C22 175.2(2) . . . . ?
C23 P1 C19 C22 56.7(2) . . . . ?
Ni1 P1 C19 C22 -74.2(2) . . . . ?
C18 P1 C19 C20 -68.2(2) . . . . ?
C23 P1 C19 C20 173.31(17) . . . . ?
Ni1 P1 C19 C20 42.5(2) . . . . ?
C18 P1 C23 C25 179.01(18) . . . . ?
C19 P1 C23 C25 -62.6(2) . . . . ?
Ni1 P1 C23 C25 70.30(19) . . . . ?
C18 P1 C23 C24 -56.2(2) . . . . ?
C19 P1 C23 C24 62.2(2) . . . . ?
Ni1 P1 C23 C24 -164.89(15) . . . . ?
C18 P1 C23 C26 62.57(19) . . . . ?
C19 P1 C23 C26 -179.04(17) . . . . ?
Ni1 P1 C23 C26 -46.14(17) . . . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.053





###END

