# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_315154ni_0m
_database_code_depnum_ccdc_archive 'CCDC 2257728'
loop_
_audit_author_name
_audit_author_address
'Wang wenbin'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H35 N2 Ni O P'
_chemical_formula_sum            'C30 H35 N2 Ni O P'
_chemical_formula_weight         529.28
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6966(6)
_cell_length_b                   15.9160(12)
_cell_length_c                   19.1276(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2647.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.874
_cell_measurement_theta_min      2.485
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11685
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         2.485
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3723
_reflns_number_total             5167
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C7(H7), C14(H14), C4(H4), C26(H26), C11(H11),
 C13(H13), C10(H10), C27(H27), C6(H6), C5(H5), C12(H12), C25(H25), C28(H28),
 C29(H29)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C22(H22A,H22B,H22C),
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31813(9) 0.63965(5) 0.82509(5) 0.0156(2) Uani 1 1 d . . . . .
P1 P 0.43622(18) 0.75623(10) 0.82416(11) 0.0147(4) Uani 1 1 d . . . . .
O1 O 0.2763(5) 0.6584(3) 0.7278(2) 0.0182(12) Uani 1 1 d . . . . .
N1 N 0.1838(6) 0.5407(3) 0.8248(3) 0.0167(12) Uani 1 1 d . . . . .
N2 N 0.6587(6) 0.6555(3) 0.7534(3) 0.0188(14) Uani 1 1 d . . . . .
C16 C 0.4637(8) 0.8611(5) 0.7044(4) 0.0197(17) Uani 1 1 d . . . . .
H16 H 0.515158 0.901974 0.732053 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7343(8) 0.7076(4) 0.8041(4) 0.0170(18) Uani 1 1 d . . . . .
C20 C 0.3307(7) 0.7264(4) 0.6963(4) 0.0148(15) Uani 1 1 d . . . . .
C15 C 0.4069(8) 0.7878(4) 0.7353(4) 0.0160(16) Uani 1 1 d . . . . .
C8 C 0.6427(7) 0.7629(4) 0.8415(3) 0.0151(16) Uani 1 1 d . . . . .
C17 C 0.4446(8) 0.8736(4) 0.6339(4) 0.0212(18) Uani 1 1 d . . . . .
H17 H 0.478912 0.924111 0.612512 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3745(8) 0.8113(4) 0.5943(4) 0.0204(18) Uani 1 1 d . . . . .
H18 H 0.364386 0.820225 0.545369 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7118(8) 0.8171(4) 0.8900(4) 0.0217(18) Uani 1 1 d . . . . .
H7 H 0.651043 0.856164 0.915439 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2665(7) 0.9021(4) 0.8534(4) 0.0198(18) Uani 1 1 d . . . . .
H14 H 0.253953 0.906573 0.804216 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8921(8) 0.7036(4) 0.8150(4) 0.0213(18) Uani 1 1 d . . . . .
H4 H 0.953524 0.665341 0.789050 0.026 Uiso 1 1 calc R U . . .
C26 C 0.0868(8) 0.4206(5) 0.7650(4) 0.0257(19) Uani 1 1 d . . . . .
H26 H 0.088293 0.385865 0.724560 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2971(8) 0.8881(4) 0.9974(4) 0.0219(18) Uani 1 1 d . . . . .
H11 H 0.307750 0.883010 1.046631 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1977(9) 0.9615(4) 0.8974(4) 0.0242(18) Uani 1 1 d . . . . .
H13 H 0.141327 1.007035 0.878062 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3663(8) 0.8300(4) 0.9538(4) 0.0207(18) Uani 1 1 d . . . . .
H10 H 0.423757 0.785000 0.973371 0.025 Uiso 1 1 calc R U . . .
C30 C 0.3804(8) 0.6174(4) 0.9216(4) 0.0180(17) Uani 1 1 d . . . . .
H30A H 0.481646 0.642391 0.930163 0.027 Uiso 1 1 calc R U . . .
H30B H 0.385730 0.556587 0.929260 0.027 Uiso 1 1 calc R U . . .
H30C H 0.305041 0.642060 0.953671 0.027 Uiso 1 1 calc R U . . .
C27 C -0.0081(8) 0.4005(4) 0.8198(4) 0.0258(18) Uani 1 1 d . . . . .
H27 H -0.072779 0.352408 0.818195 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3183(8) 0.7368(4) 0.6219(4) 0.0173(16) Uani 1 1 d . . . . .
C9 C 0.3527(7) 0.8367(4) 0.8810(4) 0.0159(16) Uani 1 1 d . . . . .
C6 C 0.8706(8) 0.8132(5) 0.9006(4) 0.0213(18) Uani 1 1 d . . . . .
H6 H 0.917976 0.849952 0.933299 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9589(9) 0.7564(5) 0.8642(4) 0.0263(19) Uani 1 1 d . . . . .
H5 H 1.066332 0.753201 0.872727 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2122(8) 0.9537(5) 0.9696(4) 0.0253(19) Uani 1 1 d . . . . .
H12 H 0.164085 0.993301 0.999627 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1798(9) 0.4906(4) 0.7678(4) 0.0214(16) Uani 1 1 d . . . . .
H25 H 0.242665 0.504016 0.728737 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0058(8) 0.4531(5) 0.8778(4) 0.028(2) Uani 1 1 d . . . . .
H28 H -0.070457 0.441806 0.916669 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0907(8) 0.5217(4) 0.8786(4) 0.0227(18) Uani 1 1 d . . . . .
H29 H 0.091445 0.556902 0.918654 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6707(10) 0.5668(4) 0.7695(4) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.777393 0.548382 0.763393 0.050 Uiso 1 1 calc R U . . .
H1B H 0.603764 0.534709 0.738121 0.050 Uiso 1 1 calc R U . . .
H1C H 0.639051 0.557213 0.818071 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7047(8) 0.6749(4) 0.6816(4) 0.0275(18) Uani 1 1 d . . . . .
H2A H 0.689678 0.734942 0.672648 0.041 Uiso 1 1 calc R U . . .
H2B H 0.641983 0.642107 0.648929 0.041 Uiso 1 1 calc R U . . .
H2C H 0.813437 0.660589 0.675135 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0856(8) 0.6478(5) 0.5958(4) 0.0293(19) Uani 1 1 d . . . . .
H22A H 0.084149 0.625370 0.643510 0.044 Uiso 1 1 calc R U . . .
H22B H 0.043089 0.605851 0.563587 0.044 Uiso 1 1 calc R U . . .
H22C H 0.023344 0.699030 0.593720 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2499(9) 0.6930(5) 0.4973(4) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.182309 0.741598 0.490861 0.044 Uiso 1 1 calc R U . . .
H24B H 0.211505 0.645726 0.469420 0.044 Uiso 1 1 calc R U . . .
H24C H 0.354233 0.707364 0.482003 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3513(8) 0.5878(5) 0.5805(4) 0.0279(19) Uani 1 1 d . . . . .
H23A H 0.455131 0.599237 0.562921 0.042 Uiso 1 1 calc R U . . .
H23B H 0.304343 0.542938 0.552660 0.042 Uiso 1 1 calc R U . . .
H23C H 0.357041 0.570359 0.629506 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2527(8) 0.6682(5) 0.5746(4) 0.0223(18) 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 P1 2.1209(18) . ?
Ni1 O1 1.920(5) . ?
Ni1 N1 1.961(5) . ?
Ni1 C30 1.956(7) . ?
P1 C15 1.791(7) . ?
P1 C8 1.829(6) . ?
P1 C9 1.830(7) . ?
O1 C20 1.326(7) . ?
N1 C25 1.351(8) . ?
N1 C29 1.343(9) . ?
N2 C3 1.436(9) . ?
N2 C1 1.449(8) . ?
N2 C2 1.463(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(10) . ?
C16 C17 1.374(10) . ?
C3 C8 1.386(9) . ?
C3 C4 1.389(8) . ?
C20 C15 1.397(9) . ?
C20 C19 1.437(9) . ?
C8 C7 1.402(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.398(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(10) . ?
C14 C9 1.387(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(10) . ?
C26 C25 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(9) . ?
C11 C12 1.385(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.390(11) . ?
C19 C21 1.528(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(10) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.377(10) . ?
C29 H29 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.544(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C21 1.530(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.544(10) . ?

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 P1 87.01(15) . . ?
O1 Ni1 N1 90.5(2) . . ?
O1 Ni1 C30 174.6(2) . . ?
N1 Ni1 P1 172.37(16) . . ?
C30 Ni1 P1 91.9(2) . . ?
C30 Ni1 N1 91.3(3) . . ?
C15 P1 Ni1 100.6(2) . . ?
C15 P1 C8 107.2(3) . . ?
C15 P1 C9 108.1(3) . . ?
C8 P1 Ni1 121.7(2) . . ?
C8 P1 C9 104.0(3) . . ?
C9 P1 Ni1 114.5(2) . . ?
C20 O1 Ni1 120.0(4) . . ?
C25 N1 Ni1 119.4(5) . . ?
C29 N1 Ni1 122.5(5) . . ?
C29 N1 C25 118.0(6) . . ?
C3 N2 C1 112.7(6) . . ?
C3 N2 C2 112.8(5) . . ?
C1 N2 C2 112.7(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(7) . . ?
C8 C3 N2 116.9(6) . . ?
C8 C3 C4 121.3(7) . . ?
C4 C3 N2 121.8(7) . . ?
O1 C20 C15 119.8(6) . . ?
O1 C20 C19 121.2(6) . . ?
C15 C20 C19 118.9(6) . . ?
C16 C15 P1 125.8(6) . . ?
C16 C15 C20 121.8(7) . . ?
C20 C15 P1 112.2(5) . . ?
C3 C8 P1 115.7(5) . . ?
C3 C8 C7 119.1(6) . . ?
C7 C8 P1 125.2(5) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.9(7) . . ?
C19 C18 H18 118.1 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(7) . . ?
C6 C7 H7 120.3 . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C9 C14 C13 120.6(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(7) . . ?
C9 C10 H10 119.6 . . ?
Ni1 C30 H30A 109.5 . . ?
Ni1 C30 H30B 109.5 . . ?
Ni1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117.4(7) . . ?
C28 C27 H27 121.3 . . ?
C20 C19 C21 122.1(6) . . ?
C18 C19 C20 116.7(6) . . ?
C18 C19 C21 121.1(7) . . ?
C14 C9 P1 120.9(6) . . ?
C14 C9 C10 118.7(6) . . ?
C10 C9 P1 120.2(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N1 C25 C26 121.6(7) . . ?
N1 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 H28 120.2 . . ?
N1 C29 C28 122.5(7) . . ?
N1 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C19 C21 C22 110.3(6) . . ?
C19 C21 C24 113.2(6) . . ?
C19 C21 C23 109.9(6) . . ?
C24 C21 C22 107.1(6) . . ?
C24 C21 C23 107.0(6) . . ?
C23 C21 C22 109.2(6) . . ?

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
Ni1 P1 C15 C16 -178.7(6) . . . . ?
Ni1 P1 C15 C20 -4.3(5) . . . . ?
Ni1 P1 C8 C3 49.2(6) . . . . ?
Ni1 P1 C8 C7 -128.9(5) . . . . ?
Ni1 P1 C9 C14 -103.7(5) . . . . ?
Ni1 P1 C9 C10 72.0(5) . . . . ?
Ni1 O1 C20 C15 -5.5(8) . . . . ?
Ni1 O1 C20 C19 171.9(5) . . . . ?
Ni1 N1 C25 C26 -179.7(5) . . . . ?
Ni1 N1 C29 C28 178.7(5) . . . . ?
P1 C8 C7 C6 176.9(6) . . . . ?
O1 C20 C15 P1 6.4(8) . . . . ?
O1 C20 C15 C16 -178.9(6) . . . . ?
O1 C20 C19 C18 178.1(6) . . . . ?
O1 C20 C19 C21 -4.3(10) . . . . ?
N2 C3 C8 P1 3.8(8) . . . . ?
N2 C3 C8 C7 -178.0(6) . . . . ?
N2 C3 C4 C5 179.2(6) . . . . ?
C16 C17 C18 C19 1.5(11) . . . . ?
C3 C8 C7 C6 -1.2(10) . . . . ?
C3 C4 C5 C6 -1.4(11) . . . . ?
C20 C19 C21 C22 59.8(9) . . . . ?
C20 C19 C21 C24 179.8(7) . . . . ?
C20 C19 C21 C23 -60.6(9) . . . . ?
C15 P1 C8 C3 -65.5(6) . . . . ?
C15 P1 C8 C7 116.4(6) . . . . ?
C15 P1 C9 C14 7.6(6) . . . . ?
C15 P1 C9 C10 -176.7(5) . . . . ?
C15 C16 C17 C18 -2.6(10) . . . . ?
C15 C20 C19 C18 -4.5(10) . . . . ?
C15 C20 C19 C21 173.1(6) . . . . ?
C8 P1 C15 C16 -50.6(7) . . . . ?
C8 P1 C15 C20 123.8(5) . . . . ?
C8 P1 C9 C14 121.2(5) . . . . ?
C8 P1 C9 C10 -63.1(6) . . . . ?
C8 C3 C4 C5 -0.1(11) . . . . ?
C8 C7 C6 C5 -0.3(11) . . . . ?
C17 C16 C15 P1 173.9(6) . . . . ?
C17 C16 C15 C20 0.0(10) . . . . ?
C17 C18 C19 C20 2.0(10) . . . . ?
C17 C18 C19 C21 -175.6(7) . . . . ?
C18 C19 C21 C22 -122.6(7) . . . . ?
C18 C19 C21 C24 -2.7(10) . . . . ?
C18 C19 C21 C23 116.9(7) . . . . ?
C7 C6 C5 C4 1.7(11) . . . . ?
C14 C13 C12 C11 1.2(11) . . . . ?
C4 C3 C8 P1 -176.9(6) . . . . ?
C4 C3 C8 C7 1.4(11) . . . . ?
C26 C27 C28 C29 -0.7(11) . . . . ?
C11 C10 C9 P1 -176.7(5) . . . . ?
C11 C10 C9 C14 -1.0(10) . . . . ?
C13 C14 C9 P1 177.4(5) . . . . ?
C13 C14 C9 C10 1.7(10) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C27 C26 C25 N1 1.5(12) . . . . ?
C27 C28 C29 N1 0.4(12) . . . . ?
C19 C20 C15 P1 -171.0(5) . . . . ?
C19 C20 C15 C16 3.6(10) . . . . ?
C9 P1 C15 C16 60.9(7) . . . . ?
C9 P1 C15 C20 -124.7(5) . . . . ?
C9 P1 C8 C3 -179.8(5) . . . . ?
C9 P1 C8 C7 2.1(7) . . . . ?
C9 C14 C13 C12 -1.8(11) . . . . ?
C12 C11 C10 C9 0.4(10) . . . . ?
C25 N1 C29 C28 0.9(11) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C29 N1 C25 C26 -1.8(10) . . . . ?
C1 N2 C3 C8 -117.2(7) . . . . ?
C1 N2 C3 C4 63.5(9) . . . . ?
C2 N2 C3 C8 113.8(7) . . . . ?
C2 N2 C3 C4 -65.6(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_315153ni_0m
_database_code_depnum_ccdc_archive 'CCDC 2257729'
loop_
_audit_author_name
_audit_author_address
'Wang wenbin'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 N2 Ni O2 P'
_chemical_formula_sum            'C32 H37 N2 Ni O2 P'
_chemical_formula_weight         571.31
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1318(5)
_cell_length_b                   9.5917(4)
_cell_length_c                   16.6693(9)
_cell_angle_alpha                96.988(2)
_cell_angle_beta                 92.616(2)
_cell_angle_gamma                104.598(2)
_cell_volume                     1397.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4433
_reflns_number_total             5710
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+1.3937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C17(H17), C18(H18), C20(H20), C19(H19), C26(H26), C1(H1),
 C27(H27), C15(H15), C25(H25), C5(H5), C24(H24), C3(H3), C2(H2), C14(H14),
 C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.82241(4) 0.37875(4) 0.73476(2) 0.01754(10) Uani 1 1 d . . . . .
P1 P 0.65985(8) 0.24095(7) 0.64617(4) 0.01612(16) Uani 1 1 d . . . . .
O1 O 0.8206(2) 0.20591(19) 0.78358(10) 0.0197(4) Uani 1 1 d . . . . .
O2 O 0.4530(2) 0.3045(2) 0.93149(11) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.9967(3) 0.4920(2) 0.81088(13) 0.0205(5) Uani 1 1 d . . . . .
N2 N 0.4402(3) 0.2846(2) 0.75972(12) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.7471(3) 0.2145(3) 0.55080(14) 0.0156(5) Uani 1 1 d . . . . .
C21 C 0.7847(3) 0.3284(3) 0.50395(15) 0.0186(6) Uani 1 1 d . . . . .
H21 H 0.759494 0.417237 0.520531 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5126(3) -0.0554(3) 0.65548(16) 0.0205(6) Uani 1 1 d . . . . .
H13 H 0.448506 -0.057979 0.608493 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7868(3) 0.0858(3) 0.52580(15) 0.0180(6) Uani 1 1 d . . . . .
H17 H 0.763487 0.007983 0.557216 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8603(3) 0.0704(3) 0.45525(15) 0.0206(6) Uani 1 1 d . . . . .
H18 H 0.886017 -0.018113 0.438517 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4784(3) 0.2745(3) 0.61643(15) 0.0179(6) Uani 1 1 d . . . . .
C20 C 0.8578(3) 0.3131(3) 0.43396(15) 0.0200(6) Uani 1 1 d . . . . .
H20 H 0.882074 0.390999 0.402600 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7197(3) 0.0809(3) 0.75589(15) 0.0175(6) Uani 1 1 d . . . . .
C19 C 0.8962(3) 0.1837(3) 0.40926(15) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.946572 0.173098 0.361161 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6230(3) 0.0711(3) 0.68589(15) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.7032(3) -0.0459(3) 0.79606(15) 0.0189(6) Uani 1 1 d . . . . .
C32 C 0.8001(3) 0.5479(3) 0.68666(16) 0.0215(6) Uani 1 1 d . . . . .
H32A H 0.877402 0.571770 0.648081 0.032 Uiso 1 1 calc R U . . .
H32B H 0.812694 0.630703 0.729397 0.032 Uiso 1 1 calc R U . . .
H32C H 0.698900 0.526392 0.658280 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2869(3) 0.3054(3) 0.52020(17) 0.0241(6) Uani 1 1 d . . . . .
H26 H 0.253972 0.310581 0.466004 0.029 Uiso 1 1 calc R U . . .
C1 C 1.0929(3) 0.6163(3) 0.79666(17) 0.0240(6) Uani 1 1 d . . . . .
H1 H 1.074303 0.654496 0.748330 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4279(3) 0.2812(3) 0.53706(16) 0.0213(6) Uani 1 1 d . . . . .
H27 H 0.490633 0.269140 0.494206 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5926(3) -0.1693(3) 0.76326(16) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.581008 -0.253759 0.789264 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1941(3) 0.3220(3) 0.58191(17) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.096744 0.336503 0.569848 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3839(3) 0.2930(3) 0.67862(15) 0.0198(6) Uani 1 1 d . . . . .
C5 C 1.0285(3) 0.4401(3) 0.87939(16) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.963677 0.351631 0.890771 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2425(3) 0.3175(3) 0.66125(17) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.179513 0.331215 0.703752 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8059(3) -0.0431(3) 0.87220(16) 0.0212(6) Uani 1 1 d . . . . .
C3 C 1.2471(3) 0.6370(3) 0.91923(17) 0.0287(7) Uani 1 1 d . . . . .
H3 H 1.331546 0.686352 0.956336 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2174(3) 0.6914(3) 0.84884(18) 0.0292(7) Uani 1 1 d . . . . .
H2 H 1.281710 0.779344 0.836499 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4967(3) -0.1772(3) 0.69406(16) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.422131 -0.264655 0.674014 0.029 Uiso 1 1 calc R U . . .
C4 C 1.1507(4) 0.5097(3) 0.93354(17) 0.0307(7) Uani 1 1 d . . . . .
H4 H 1.168227 0.469051 0.981154 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7741(4) -0.1899(3) 0.90422(17) 0.0277(7) Uani 1 1 d . . . . .
H9A H 0.667969 -0.218392 0.917232 0.042 Uiso 1 1 calc R U . . .
H9B H 0.840978 -0.181689 0.953188 0.042 Uiso 1 1 calc R U . . .
H9C H 0.792814 -0.263651 0.862748 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3363(3) 0.1777(3) 0.80014(17) 0.0273(7) Uani 1 1 d . . . . .
H29A H 0.309832 0.081645 0.765934 0.033 Uiso 1 1 calc R U . . .
H29B H 0.241569 0.207921 0.808792 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4810(3) 0.4267(3) 0.81106(16) 0.0258(6) Uani 1 1 d . . . . .
H30A H 0.389209 0.462188 0.819216 0.031 Uiso 1 1 calc R U . . .
H30B H 0.553683 0.498417 0.784497 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4129(4) 0.1674(3) 0.88071(16) 0.0294(7) Uani 1 1 d . . . . .
H28A H 0.343714 0.094783 0.908363 0.035 Uiso 1 1 calc R U . . .
H28B H 0.505549 0.133858 0.871345 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9721(3) -0.0034(3) 0.85194(17) 0.0285(7) Uani 1 1 d . . . . .
H8A H 0.988167 -0.077617 0.809895 0.043 Uiso 1 1 calc R U . . .
H8B H 1.038207 0.001532 0.900751 0.043 Uiso 1 1 calc R U . . .
H8C H 0.996103 0.091322 0.832213 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7791(4) 0.0683(3) 0.94050(16) 0.0262(7) Uani 1 1 d . . . . .
H7A H 0.788282 0.161798 0.920473 0.039 Uiso 1 1 calc R U . . .
H7B H 0.854805 0.080573 0.986178 0.039 Uiso 1 1 calc R U . . .
H7C H 0.677155 0.033596 0.958427 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5524(4) 0.4100(3) 0.89218(16) 0.0296(7) Uani 1 1 d . . . . .
H31A H 0.647522 0.380542 0.883674 0.036 Uiso 1 1 calc R U . . .
H31B H 0.578484 0.504910 0.927525 0.036 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 P1 2.1136(8) . ?
Ni1 O1 1.9304(17) . ?
Ni1 N1 1.983(2) . ?
Ni1 C32 1.945(3) . ?
P1 C16 1.829(3) . ?
P1 C22 1.825(3) . ?
P1 C12 1.792(3) . ?
O1 C11 1.330(3) . ?
O2 C28 1.427(3) . ?
O2 C31 1.425(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.348(3) . ?
N2 C23 1.443(3) . ?
N2 C29 1.464(3) . ?
N2 C30 1.470(3) . ?
C16 C21 1.402(3) . ?
C16 C17 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C13 C14 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C22 C27 1.395(3) . ?
C22 C23 1.402(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(4) . ?
C11 C12 1.410(4) . ?
C11 C10 1.437(3) . ?
C19 H19 0.9500 . ?
C10 C15 1.381(4) . ?
C10 C6 1.537(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C26 C25 1.382(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.399(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(4) . ?
C23 C24 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(4) . ?
C24 H24 0.9500 . ?
C6 C9 1.530(4) . ?
C6 C8 1.532(4) . ?
C6 C7 1.536(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(4) . ?
C3 C4 1.368(4) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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 P1 86.13(6) . . ?
O1 Ni1 N1 90.52(8) . . ?
O1 Ni1 C32 173.63(10) . . ?
N1 Ni1 P1 171.32(7) . . ?
C32 Ni1 P1 90.33(8) . . ?
C32 Ni1 N1 93.71(10) . . ?
C16 P1 Ni1 109.88(9) . . ?
C22 P1 Ni1 124.21(9) . . ?
C22 P1 C16 104.59(11) . . ?
C12 P1 Ni1 102.03(9) . . ?
C12 P1 C16 106.76(12) . . ?
C12 P1 C22 108.35(12) . . ?
C11 O1 Ni1 120.35(15) . . ?
C31 O2 C28 109.8(2) . . ?
C1 N1 Ni1 123.88(18) . . ?
C1 N1 C5 116.5(2) . . ?
C5 N1 Ni1 119.53(19) . . ?
C23 N2 C29 113.3(2) . . ?
C23 N2 C30 112.5(2) . . ?
C29 N2 C30 109.9(2) . . ?
C21 C16 P1 119.97(19) . . ?
C17 C16 P1 121.33(19) . . ?
C17 C16 C21 118.6(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C27 C22 P1 124.7(2) . . ?
C27 C22 C23 118.7(2) . . ?
C23 C22 P1 116.62(19) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
O1 C11 C12 119.8(2) . . ?
O1 C11 C10 122.1(2) . . ?
C12 C11 C10 118.1(2) . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C13 C12 P1 126.5(2) . . ?
C13 C12 C11 122.4(2) . . ?
C11 C12 P1 111.08(19) . . ?
C11 C10 C6 120.8(2) . . ?
C15 C10 C11 117.4(2) . . ?
C15 C10 C6 121.9(2) . . ?
Ni1 C32 H32A 109.5 . . ?
Ni1 C32 H32B 109.5 . . ?
Ni1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(2) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C10 C15 H15 118.0 . . ?
C10 C15 C14 123.9(2) . . ?
C14 C15 H15 118.0 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C22 C23 N2 116.8(2) . . ?
C24 C23 N2 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C9 C6 C10 112.8(2) . . ?
C9 C6 C8 107.8(2) . . ?
C9 C6 C7 107.0(2) . . ?
C8 C6 C10 109.2(2) . . ?
C8 C6 C7 110.5(2) . . ?
C7 C6 C10 109.5(2) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.7(3) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C29 H29A 109.9 . . ?
N2 C29 H29B 109.9 . . ?
N2 C29 C28 108.8(2) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
N2 C30 H30A 109.9 . . ?
N2 C30 H30B 109.9 . . ?
N2 C30 C31 108.7(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
O2 C28 C29 111.4(2) . . ?
O2 C28 H28A 109.4 . . ?
O2 C28 H28B 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C31 C30 111.8(2) . . ?
O2 C31 H31A 109.3 . . ?
O2 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?

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
Ni1 P1 C16 C21 -72.2(2) . . . . ?
Ni1 P1 C16 C17 103.6(2) . . . . ?
Ni1 P1 C22 C27 125.3(2) . . . . ?
Ni1 P1 C22 C23 -55.5(2) . . . . ?
Ni1 P1 C12 C13 173.2(2) . . . . ?
Ni1 P1 C12 C11 -5.14(19) . . . . ?
Ni1 O1 C11 C12 5.9(3) . . . . ?
Ni1 O1 C11 C10 -172.89(18) . . . . ?
Ni1 N1 C1 C2 -177.5(2) . . . . ?
Ni1 N1 C5 C4 177.5(2) . . . . ?
P1 C16 C21 C20 176.6(2) . . . . ?
P1 C16 C17 C18 -176.6(2) . . . . ?
P1 C22 C27 C26 179.1(2) . . . . ?
P1 C22 C23 N2 0.4(3) . . . . ?
P1 C22 C23 C24 -179.3(2) . . . . ?
O1 C11 C12 P1 0.3(3) . . . . ?
O1 C11 C12 C13 -178.1(2) . . . . ?
O1 C11 C10 C15 178.6(2) . . . . ?
O1 C11 C10 C6 -1.7(4) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C5 C4 C3 -0.3(5) . . . . ?
N2 C23 C24 C25 -179.0(2) . . . . ?
N2 C29 C28 O2 59.4(3) . . . . ?
N2 C30 C31 O2 -57.9(3) . . . . ?
C16 P1 C22 C27 -1.7(3) . . . . ?
C16 P1 C22 C23 177.5(2) . . . . ?
C16 P1 C12 C13 -71.5(3) . . . . ?
C16 P1 C12 C11 110.16(19) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C21 C16 C17 C18 -0.8(4) . . . . ?
C21 C20 C19 C18 0.1(4) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C22 P1 C16 C21 63.2(2) . . . . ?
C22 P1 C16 C17 -121.1(2) . . . . ?
C22 P1 C12 C13 40.6(3) . . . . ?
C22 P1 C12 C11 -137.70(19) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C11 C10 C6 C9 -178.1(2) . . . . ?
C11 C10 C6 C8 -58.4(3) . . . . ?
C11 C10 C6 C7 62.8(3) . . . . ?
C12 P1 C16 C21 177.9(2) . . . . ?
C12 P1 C16 C17 -6.3(3) . . . . ?
C12 P1 C22 C27 -115.3(2) . . . . ?
C12 P1 C22 C23 63.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C11 C10 C15 -0.3(4) . . . . ?
C12 C11 C10 C6 179.4(2) . . . . ?
C10 C11 C12 P1 179.13(19) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C10 C15 C14 C13 0.2(4) . . . . ?
C26 C25 C24 C23 -1.5(4) . . . . ?
C1 N1 C5 C4 1.0(4) . . . . ?
C27 C22 C23 N2 179.8(2) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
C27 C26 C25 C24 1.3(4) . . . . ?
C15 C10 C6 C9 1.6(4) . . . . ?
C15 C10 C6 C8 121.3(3) . . . . ?
C15 C10 C6 C7 -117.5(3) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C23 N2 C29 C28 174.4(2) . . . . ?
C23 N2 C30 C31 -174.8(2) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C5 N1 C1 C2 -1.1(4) . . . . ?
C6 C10 C15 C14 -179.9(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C14 C13 C12 P1 -178.9(2) . . . . ?
C14 C13 C12 C11 -0.7(4) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C29 N2 C23 C22 -125.5(3) . . . . ?
C29 N2 C23 C24 54.3(3) . . . . ?
C29 N2 C30 C31 57.9(3) . . . . ?
C30 N2 C23 C22 109.2(3) . . . . ?
C30 N2 C23 C24 -71.1(3) . . . . ?
C30 N2 C29 C28 -58.8(3) . . . . ?
C28 O2 C31 C30 58.2(3) . . . . ?
C31 O2 C28 C29 -58.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b155ni2_0m
_database_code_depnum_ccdc_archive 'CCDC 2257730'
loop_
_audit_author_name
_audit_author_address
'Wang wenbin'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 N2 Ni O P'
_chemical_formula_sum            'C40 H37 N2 Ni O P'
_chemical_formula_weight         651.39
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4219(8)
_cell_length_b                   12.3823(10)
_cell_length_c                   12.6499(9)
_cell_angle_alpha                88.716(2)
_cell_angle_beta                 83.981(2)
_cell_angle_gamma                85.981(3)
_cell_volume                     1619.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0745 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.9263. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18704
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5650
_reflns_number_total             6567
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+1.3242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C36(H36), C24(H24), C39(H39), C20(H20), C28(H28), C2(H2), C38(H38),
 C17(H17), C37(H37), C30(H30), C16(H16), C5(H5), C23(H23), C22(H22), C15(H15),
 C21(H21), C11(H11), C29(H29), C14(H14), C3(H3), C4(H4), C8(H8), C10(H10),
 C9(H9)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58999(2) 0.63716(2) 0.78816(2) 0.02220(8) Uani 1 1 d . . . . .
P1 P 0.72742(5) 0.60921(4) 0.65471(4) 0.02233(11) Uani 1 1 d . . . . .
O1 O 0.73104(12) 0.68087(11) 0.86026(10) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.47942(15) 0.65098(13) 0.92321(12) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.68236(17) 0.85453(14) 0.62306(13) 0.0304(4) Uani 1 1 d . . . . .
C26 C 0.84985(18) 0.67866(15) 0.81041(15) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.39275(19) 0.57927(16) 0.95742(16) 0.0285(4) Uani 1 1 d . . . . .
H40 H 0.372607 0.526997 0.908967 0.034 Uiso 1 1 calc R . . . .
C27 C 0.87169(18) 0.64861(15) 0.70345(15) 0.0246(4) Uani 1 1 d . . . . .
C19 C 0.7574(2) 0.46603(16) 0.62086(14) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.5721(2) 0.88470(16) 0.69061(16) 0.0312(5) Uani 1 1 d . . . . .
C18 C 0.71040(18) 0.68160(16) 0.52821(14) 0.0253(4) Uani 1 1 d . . . . .
C36 C 0.5047(2) 0.72507(16) 0.99277(16) 0.0292(4) Uani 1 1 d . . . . .
H36 H 0.564928 0.777129 0.970026 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6874(2) 0.79421(16) 0.52681(15) 0.0283(4) Uani 1 1 d . . . . .
C24 C 0.6609(2) 0.40922(17) 0.58244(15) 0.0328(5) Uani 1 1 d . . . . .
H24 H 0.583534 0.447284 0.564672 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4513(2) 0.59031(18) 0.71445(16) 0.0330(5) Uani 1 1 d . . . . .
H25A H 0.468189 0.607158 0.638406 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.369490 0.627932 0.742788 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.445779 0.512021 0.724690 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.3315(2) 0.57793(17) 1.05967(17) 0.0333(5) Uani 1 1 d . . . . .
H39 H 0.270847 0.525756 1.080764 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7854(2) 0.90826(16) 0.65384(16) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.8702(2) 0.40760(17) 0.64544(16) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.937191 0.444352 0.671529 0.039 Uiso 1 1 calc R . . . .
C28 C 0.99469(19) 0.64661(17) 0.64690(16) 0.0313(5) Uani 1 1 d . . . . .
H28 H 1.006594 0.627317 0.574089 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4457(2) 0.85789(18) 0.68672(19) 0.0385(5) Uani 1 1 d . . . . .
H2 H 0.423220 0.814066 0.631693 0.046 Uiso 1 1 calc R . . . .
C31 C 0.95750(19) 0.70564(17) 0.86411(16) 0.0288(4) Uani 1 1 d . . . . .
C38 C 0.3599(2) 0.65365(18) 1.13076(17) 0.0356(5) Uani 1 1 d . . . . .
H38 H 0.320424 0.653911 1.201941 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7181(2) 0.62847(18) 0.43119(15) 0.0327(5) Uani 1 1 d . . . . .
H17 H 0.734089 0.552016 0.429528 0.039 Uiso 1 1 calc R . . . .
C37 C 0.4467(2) 0.72859(18) 1.09601(17) 0.0351(5) Uani 1 1 d . . . . .
H37 H 0.466675 0.782532 1.142780 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6060(2) 0.95231(16) 0.76962(16) 0.0342(5) Uani 1 1 d . . . . .
C30 C 1.0774(2) 0.70074(18) 0.80491(18) 0.0358(5) Uani 1 1 d . . . . .
H30 H 1.150330 0.717375 0.839156 0.043 Uiso 1 1 calc R . . . .
C32 C 0.9404(2) 0.73563(18) 0.98203(17) 0.0342(5) Uani 1 1 d . . . . .
C35 C 0.8483(2) 0.83695(19) 1.00061(18) 0.0407(5) Uani 1 1 d . . . . .
H35A H 0.888967 0.899806 0.966898 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.829467 0.848892 1.077148 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.767707 0.826958 0.969672 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.7425(2) 0.96807(16) 0.74536(17) 0.0344(5) Uani 1 1 d . . . . .
C16 C 0.7026(2) 0.6857(2) 0.33730(16) 0.0419(6) Uani 1 1 d . . . . .
H16 H 0.708148 0.648068 0.272155 0.050 Uiso 1 1 calc R . . . .
C5 C 0.5118(3) 0.98792(18) 0.84978(18) 0.0447(6) Uani 1 1 d . . . . .
H5 H 0.533745 1.031230 0.905403 0.054 Uiso 1 1 calc R . . . .
C23 C 0.6770(3) 0.29804(19) 0.57009(17) 0.0412(6) Uani 1 1 d . . . . .
H23 H 0.610456 0.260458 0.544460 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7893(3) 0.24141(18) 0.59477(17) 0.0426(6) Uani 1 1 d . . . . .
H22 H 0.800091 0.165193 0.586081 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6794(3) 0.7963(2) 0.33784(17) 0.0453(6) Uani 1 1 d . . . . .
H15 H 0.668562 0.835151 0.273413 0.054 Uiso 1 1 calc R . . . .
C21 C 0.8854(2) 0.29634(18) 0.63209(17) 0.0394(5) Uani 1 1 d . . . . .
H21 H 0.962876 0.257677 0.648846 0.047 Uiso 1 1 calc R . . . .
C11 C 0.9116(2) 0.90716(19) 0.60657(18) 0.0389(5) Uani 1 1 d . . . . .
H11 H 0.938777 0.867305 0.543929 0.047 Uiso 1 1 calc R . . . .
C29 C 1.0972(2) 0.67269(19) 0.69766(18) 0.0376(5) Uani 1 1 d . . . . .
H29 H 1.181356 0.671828 0.660495 0.045 Uiso 1 1 calc R . . . .
C14 C 0.6720(2) 0.85081(19) 0.43301(17) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.656302 0.927306 0.433801 0.049 Uiso 1 1 calc R . . . .
C3 C 0.3535(2) 0.89709(19) 0.7656(2) 0.0471(6) Uani 1 1 d . . . . .
H3 H 0.265911 0.881087 0.763933 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3867(3) 0.95982(19) 0.8477(2) 0.0501(7) Uani 1 1 d . . . . .
H4 H 0.322295 0.983293 0.902705 0.060 Uiso 1 1 calc R . . . .
C8 C 0.8303(3) 1.02811(18) 0.79125(19) 0.0450(6) Uani 1 1 d . . . . .
H8 H 0.803406 1.069609 0.852891 0.054 Uiso 1 1 calc R . . . .
C10 C 0.9966(3) 0.9669(2) 0.6548(2) 0.0477(6) Uani 1 1 d . . . . .
H10 H 1.084070 0.967173 0.624957 0.057 Uiso 1 1 calc R . . . .
C9 C 0.9564(3) 1.0262(2) 0.7458(2) 0.0506(7) Uani 1 1 d . . . . .
H9 H 1.016885 1.066082 0.777027 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8857(3) 0.6420(2) 1.04943(19) 0.0592(8) Uani 1 1 d . . . . .
H34A H 0.799648 0.629148 1.029646 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.879128 0.660463 1.124820 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.943173 0.576469 1.036972 0.089 Uiso 1 1 calc GR . . . .
C33 C 1.0680(3) 0.7614(3) 1.0214(2) 0.0724(10) Uani 1 1 d . . . . .
H33A H 1.129497 0.697869 1.013025 0.109 Uiso 1 1 calc GR . . . .
H33B H 1.053186 0.780681 1.096657 0.109 Uiso 1 1 calc GR . . . .
H33C H 1.103317 0.822337 0.979933 0.109 Uiso 1 1 calc GR . . . .


_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 P1 2.1143(5) . ?
Ni1 O1 1.9236(13) . ?
Ni1 N1 1.9618(16) . ?
Ni1 C25 1.929(2) . ?
P1 C27 1.7859(19) . ?
P1 C19 1.831(2) . ?
P1 C18 1.835(2) . ?
O1 C26 1.328(2) . ?
N1 C40 1.343(2) . ?
N1 C36 1.343(2) . ?
N2 C1 1.392(3) . ?
N2 C13 1.437(2) . ?
N2 C12 1.395(3) . ?
C26 C27 1.403(3) . ?
C26 C31 1.433(3) . ?
C40 C39 1.381(3) . ?
C27 C28 1.400(3) . ?
C19 C24 1.400(3) . ?
C19 C20 1.396(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.406(3) . ?
C18 C13 1.398(3) . ?
C18 C17 1.398(3) . ?
C36 C37 1.381(3) . ?
C13 C14 1.383(3) . ?
C24 C23 1.386(3) . ?
C39 C38 1.381(3) . ?
C12 C7 1.404(3) . ?
C12 C11 1.386(3) . ?
C20 C21 1.388(3) . ?
C28 C29 1.364(3) . ?
C2 C3 1.382(3) . ?
C31 C30 1.386(3) . ?
C31 C32 1.534(3) . ?
C38 C37 1.374(3) . ?
C17 C16 1.387(3) . ?
C6 C7 1.449(3) . ?
C6 C5 1.392(3) . ?
C30 C29 1.399(3) . ?
C32 C35 1.532(3) . ?
C32 C34 1.531(4) . ?
C32 C33 1.525(3) . ?
C7 C8 1.397(3) . ?
C16 C15 1.375(3) . ?
C5 C4 1.376(4) . ?
C23 C22 1.382(4) . ?
C22 C21 1.378(3) . ?
C15 C14 1.386(3) . ?
C11 C10 1.388(3) . ?
C3 C4 1.397(4) . ?
C8 C9 1.377(4) . ?
C10 C9 1.391(4) . ?

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 P1 86.53(4) . . ?
O1 Ni1 N1 88.36(6) . . ?
O1 Ni1 C25 178.57(8) . . ?
N1 Ni1 P1 172.02(5) . . ?
C25 Ni1 P1 92.44(6) . . ?
C25 Ni1 N1 92.56(8) . . ?
C27 P1 Ni1 101.61(6) . . ?
C27 P1 C19 106.19(9) . . ?
C27 P1 C18 107.70(9) . . ?
C19 P1 Ni1 113.59(6) . . ?
C19 P1 C18 105.66(9) . . ?
C18 P1 Ni1 121.04(7) . . ?
C26 O1 Ni1 120.26(11) . . ?
C40 N1 Ni1 123.19(13) . . ?
C36 N1 Ni1 118.69(13) . . ?
C36 N1 C40 117.26(17) . . ?
C1 N2 C13 126.52(17) . . ?
C1 N2 C12 108.39(17) . . ?
C12 N2 C13 124.26(17) . . ?
O1 C26 C27 119.87(17) . . ?
O1 C26 C31 121.25(17) . . ?
C27 C26 C31 118.87(17) . . ?
N1 C40 C39 123.13(19) . . ?
C26 C27 P1 111.63(14) . . ?
C28 C27 P1 126.23(15) . . ?
C28 C27 C26 122.08(18) . . ?
C24 C19 P1 120.62(16) . . ?
C20 C19 P1 120.74(15) . . ?
C20 C19 C24 118.13(19) . . ?
N2 C1 C6 109.00(19) . . ?
C2 C1 N2 129.23(19) . . ?
C2 C1 C6 121.8(2) . . ?
C13 C18 P1 119.89(14) . . ?
C17 C18 P1 122.59(16) . . ?
C17 C18 C13 117.53(18) . . ?
N1 C36 C37 122.62(19) . . ?
C18 C13 N2 120.57(17) . . ?
C14 C13 N2 118.19(19) . . ?
C14 C13 C18 121.22(19) . . ?
C23 C24 C19 120.7(2) . . ?
C38 C39 C40 118.94(19) . . ?
N2 C12 C7 108.90(19) . . ?
C11 C12 N2 128.7(2) . . ?
C11 C12 C7 122.4(2) . . ?
C21 C20 C19 120.6(2) . . ?
C29 C28 C27 119.16(18) . . ?
C3 C2 C1 117.7(2) . . ?
C26 C31 C32 121.27(17) . . ?
C30 C31 C26 116.68(18) . . ?
C30 C31 C32 122.03(18) . . ?
C37 C38 C39 118.38(19) . . ?
C16 C17 C18 121.0(2) . . ?
C38 C37 C36 119.7(2) . . ?
C1 C6 C7 106.66(19) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 134.2(2) . . ?
C31 C30 C29 123.8(2) . . ?
C35 C32 C31 110.85(18) . . ?
C34 C32 C31 110.07(18) . . ?
C34 C32 C35 108.9(2) . . ?
C33 C32 C31 111.80(19) . . ?
C33 C32 C35 106.52(19) . . ?
C33 C32 C34 108.5(2) . . ?
C12 C7 C6 106.90(18) . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 C6 134.1(2) . . ?
C15 C16 C17 120.5(2) . . ?
C4 C5 C6 119.4(2) . . ?
C22 C23 C24 120.5(2) . . ?
C21 C22 C23 119.5(2) . . ?
C16 C15 C14 119.5(2) . . ?
C22 C21 C20 120.6(2) . . ?
C12 C11 C10 117.1(2) . . ?
C28 C29 C30 119.42(19) . . ?
C13 C14 C15 120.2(2) . . ?
C2 C3 C4 121.2(2) . . ?
C5 C4 C3 120.6(2) . . ?
C9 C8 C7 119.0(2) . . ?
C11 C10 C9 121.5(2) . . ?
C8 C9 C10 121.1(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
