# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_ct
_database_code_depnum_ccdc_archive 'CCDC 2504581'
loop_
_audit_author_name
_audit_author_address
'Pranesh Kavin'
;Bharathidasan University
India
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2025-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N3 Ni O3 P'
_chemical_formula_sum            'C34 H32 N3 Ni O3 P'
_chemical_formula_weight         620.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H32 N3 Ni1O2 P1 S1'
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                   11.9646(10)
_cell_length_b                   16.0861(12)
_cell_length_c                   16.6355(15)
_cell_angle_alpha                74.568(7)
_cell_angle_beta                 78.164(8)
_cell_angle_gamma                79.707(7)
_cell_volume                     2994.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3940
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1420
_diffrn_reflns_av_unetI/netI     0.1957
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.712
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30127
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.444
_diffrn_reflns_theta_min         3.350
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  25.00   1.00   26.73    --    9.59  77.00  60.00   29
  2  ω    -20.00  11.00   1.00   26.73    --    9.59  77.00-150.00   31
  3  ω     -8.00  19.00   1.00   26.73    --    9.59  77.00-120.00   27
  4  ω    -23.00  37.00   1.00   26.73    --    9.59  77.00 -60.00   60
  5  ω     -5.00  22.00   1.00   26.73    --  -11.93  77.00-150.00   27
  6  ω   -100.00 -47.00   1.00   26.73    --  -11.93-179.00 -30.00   53
  7  ω    -36.00  60.00   1.00   26.73    --  -11.93  38.00   0.00   96
  8  ω    -99.00 -36.00   1.00   26.73    --  -11.93 179.00  60.00   63
  9  ω    -35.00  62.00   1.00   26.73    --  -11.93  38.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309199000
_diffrn_orient_matrix_UB_12      -0.0363207000
_diffrn_orient_matrix_UB_13      -0.0150133000
_diffrn_orient_matrix_UB_21      -0.0316276000
_diffrn_orient_matrix_UB_22      0.0111325000
_diffrn_orient_matrix_UB_23      -0.0339117000
_diffrn_orient_matrix_UB_31      0.0421554000
_diffrn_orient_matrix_UB_32      0.0261947000
_diffrn_orient_matrix_UB_33      -0.0252317000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6374
_reflns_number_total             14124
_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       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.232
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         14124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.1453
_refine_ls_restrained_S_all      1.151
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3398
_refine_ls_wR_factor_ref         0.4120
_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:
 C13(H13A,H13B), C15(H15A,H15B), C47(H47A,H47B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C38(H38), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61),
 C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63262(7) 0.17650(7) 0.45391(5) 0.0458(3) Uani 1 1 d . . . . .
P1 P 0.47277(14) 0.19194(13) 0.40167(12) 0.0434(5) Uani 1 1 d . . . . .
O1 O 0.5538(4) 0.2240(4) 0.5402(3) 0.0537(13) Uani 1 1 d . . . . .
O2 O 0.7120(4) 0.1342(4) 0.3656(3) 0.0472(12) Uani 1 1 d . . . . .
O3 O 0.4599(8) 0.2858(7) 0.6835(5) 0.120(3) Uani 1 1 d . . . . .
N1 N 0.7578(6) 0.1677(4) 0.5053(4) 0.0509(16) Uani 1 1 d . . . . .
N2 N 0.7346(6) 0.2011(5) 0.5778(4) 0.0577(17) Uani 1 1 d . . . . .
N3 N 1.0147(6) -0.0099(6) 0.2021(5) 0.080(2) Uani 1 1 d . . . . .
C1 C 0.8618(6) 0.1354(5) 0.4817(5) 0.0492(18) Uani 1 1 d . . . . .
H1 H 0.917221 0.134751 0.513795 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8961(6) 0.1012(5) 0.4101(5) 0.0491(18) Uani 1 1 d . . . . .
C3 C 0.8207(6) 0.1020(5) 0.3538(4) 0.0435(17) Uani 1 1 d . . . . .
C4 C 0.8644(6) 0.0668(6) 0.2856(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.815412 0.069472 0.247916 0.065 Uiso 1 1 calc R U . . .
C5 C 0.9765(6) 0.0275(6) 0.2688(5) 0.056(2) Uani 1 1 d . . . . .
C6 C 1.0516(6) 0.0284(6) 0.3247(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 1.128720 0.005319 0.314587 0.071 Uiso 1 1 calc R U . . .
C7 C 1.0113(6) 0.0626(6) 0.3915(5) 0.057(2) Uani 1 1 d . . . . .
H7 H 1.061687 0.060879 0.427893 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6244(8) 0.2288(6) 0.5899(5) 0.058(2) Uani 1 1 d . . . . .
C9 C 0.5741(9) 0.2671(6) 0.6598(6) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.6323(11) 0.2904(7) 0.7086(7) 0.085(3) Uani 1 1 d . . . . .
H10 H 0.712096 0.284070 0.703369 0.102 Uiso 1 1 calc R U . . .
C11 C 0.557(2) 0.3244(12) 0.7661(10) 0.165(10) Uani 1 1 d . . . . .
H11 H 0.575976 0.346175 0.807468 0.198 Uiso 1 1 calc R U . . .
C12 C 0.4538(19) 0.3223(11) 0.7552(8) 0.153(8) Uani 1 1 d . . . . .
H12 H 0.386356 0.341229 0.788181 0.184 Uiso 1 1 calc R U . . .
C13 C 1.1354(9) -0.0332(9) 0.1702(8) 0.098(4) Uani 1 1 d . . . . .
H13A H 1.145470 -0.025824 0.109479 0.118 Uiso 1 1 calc R U . . .
H13B H 1.180293 0.006071 0.180990 0.118 Uiso 1 1 calc R U . . .
C14 C 1.1781(13) -0.1197(10) 0.2074(12) 0.141(6) Uani 1 1 d . . . . .
H14A H 1.255024 -0.133928 0.179476 0.212 Uiso 1 1 calc R U . . .
H14B H 1.129508 -0.158666 0.201867 0.212 Uiso 1 1 calc R U . . .
H14C H 1.178706 -0.125397 0.266280 0.212 Uiso 1 1 calc R U . . .
C15 C 0.9371(8) -0.0195(8) 0.1502(7) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.862640 -0.028890 0.184863 0.096 Uiso 1 1 calc R U . . .
H15B H 0.966751 -0.070324 0.127510 0.096 Uiso 1 1 calc R U . . .
C16 C 0.9229(11) 0.0567(9) 0.0806(8) 0.112(4) Uani 1 1 d . . . . .
H16A H 0.874991 0.046249 0.045445 0.168 Uiso 1 1 calc R U . . .
H16B H 0.996876 0.067801 0.047650 0.168 Uiso 1 1 calc R U . . .
H16C H 0.887361 0.106135 0.102783 0.168 Uiso 1 1 calc R U . . .
C17 C 0.3405(6) 0.1917(5) 0.4783(5) 0.0468(17) Uani 1 1 d . . . . .
C18 C 0.2695(6) 0.1266(5) 0.4961(4) 0.0492(18) Uani 1 1 d . . . . .
H18 H 0.288422 0.082542 0.467189 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1732(7) 0.1275(6) 0.5555(5) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.127773 0.082861 0.568715 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1426(8) 0.1940(8) 0.5958(6) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.074986 0.195508 0.634989 0.100 Uiso 1 1 calc R U . . .
C21 C 0.2109(8) 0.2579(8) 0.5790(7) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.189417 0.302706 0.606980 0.102 Uiso 1 1 calc R U . . .
C22 C 0.3107(7) 0.2573(7) 0.5214(6) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.357775 0.300348 0.511345 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4581(6) 0.2945(5) 0.3241(5) 0.0497(18) Uani 1 1 d . . . . .
C24 C 0.3539(7) 0.3442(6) 0.3110(6) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.285619 0.325423 0.342837 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3513(8) 0.4211(7) 0.2509(7) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.281172 0.455511 0.243777 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4522(9) 0.4486(7) 0.2004(6) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.450717 0.499662 0.157953 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5520(8) 0.3984(6) 0.2155(5) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.620393 0.416633 0.183244 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5574(6) 0.3244(5) 0.2740(5) 0.0510(19) Uani 1 1 d . . . . .
H28 H 0.628618 0.291982 0.281649 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4637(5) 0.1089(5) 0.3486(4) 0.0454(17) Uani 1 1 d . . . . .
C30 C 0.5214(6) 0.0270(5) 0.3738(5) 0.0492(18) Uani 1 1 d . . . . .
H30 H 0.569267 0.015680 0.414010 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5074(7) -0.0379(6) 0.3389(6) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.545576 -0.093613 0.356323 0.076 Uiso 1 1 calc R U . . .
C32 C 0.4379(7) -0.0221(7) 0.2785(6) 0.066(2) Uani 1 1 d . . . . .
H32 H 0.428821 -0.067460 0.256439 0.079 Uiso 1 1 calc R U . . .
C33 C 0.3821(7) 0.0594(6) 0.2504(5) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.336132 0.070177 0.208993 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3955(6) 0.1247(6) 0.2848(5) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.358933 0.180554 0.265731 0.068 Uiso 1 1 calc R U . . .
Ni2 Ni 0.98404(7) 0.29444(7) 0.09925(5) 0.0443(3) Uani 1 1 d . . . . .
P2 P 0.85813(14) 0.35555(13) 0.01317(11) 0.0418(5) Uani 1 1 d . . . . .
O4 O 1.0741(4) 0.2438(3) 0.0173(3) 0.0471(12) Uani 1 1 d . . . . .
O5 O 0.8909(4) 0.3390(4) 0.1828(3) 0.0470(12) Uani 1 1 d . . . . .
O6 O 1.3410(7) 0.1023(6) 0.0058(6) 0.121(3) Uani 1 1 d . . . . .
N4 N 1.0978(4) 0.2383(4) 0.1623(4) 0.0513(16) Uani 1 1 d . . . . .
N5 N 1.1884(5) 0.1896(5) 0.1218(4) 0.0581(18) Uani 1 1 d . . . . .
N6 N 0.7768(7) 0.4297(7) 0.4398(5) 0.083(3) Uani 1 1 d . . . . .
C35 C 1.1011(6) 0.2418(6) 0.2394(5) 0.0521(19) Uani 1 1 d . . . . .
H35 H 1.163741 0.210668 0.264160 0.063 Uiso 1 1 calc R U . . .
C36 C 1.0171(6) 0.2891(5) 0.2864(5) 0.0489(18) Uani 1 1 d . . . . .
C37 C 0.9149(5) 0.3355(5) 0.2580(4) 0.0446(17) Uani 1 1 d . . . . .
C38 C 0.8353(6) 0.3799(6) 0.3102(5) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.767438 0.409083 0.291540 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8533(6) 0.3824(6) 0.3902(5) 0.057(2) Uani 1 1 d . . . . .
C40 C 0.9560(7) 0.3357(6) 0.4174(5) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.971048 0.336544 0.469796 0.072 Uiso 1 1 calc R U . . .
C41 C 1.0318(6) 0.2903(6) 0.3688(5) 0.0521(19) Uani 1 1 d . . . . .
H41 H 1.096815 0.258230 0.389746 0.062 Uiso 1 1 calc R U . . .
C42 C 1.1665(6) 0.1978(5) 0.0452(5) 0.0517(19) Uani 1 1 d . . . . .
C43 C 1.2442(7) 0.1547(6) -0.0138(6) 0.065(2) Uani 1 1 d . . . . .
C44 C 1.2361(8) 0.1623(8) -0.0918(7) 0.082(3) Uani 1 1 d . . . . .
H44 H 1.177120 0.194638 -0.120097 0.099 Uiso 1 1 calc R U . . .
C45 C 1.3347(11) 0.1117(12) -0.1258(10) 0.123(6) Uani 1 1 d . . . . .
H45 H 1.353528 0.106459 -0.181447 0.148 Uiso 1 1 calc R U . . .
C46 C 1.3926(11) 0.0749(10) -0.0676(11) 0.128(6) Uani 1 1 d . . . . .
H46 H 1.459331 0.035554 -0.072881 0.154 Uiso 1 1 calc R U . . .
C47 C 0.7806(10) 0.4209(8) 0.5274(6) 0.090(3) Uani 1 1 d . . . . .
H47A H 0.819594 0.363581 0.549840 0.108 Uiso 1 1 calc R U . . .
H47B H 0.702403 0.424745 0.558148 0.108 Uiso 1 1 calc R U . . .
C48 C 0.8395(13) 0.4867(12) 0.5424(12) 0.156(7) Uani 1 1 d . . . . .
H48A H 0.810730 0.543344 0.511762 0.234 Uiso 1 1 calc R U . . .
H48B H 0.920792 0.474914 0.523605 0.234 Uiso 1 1 calc R U . . .
H48C H 0.825309 0.484814 0.601783 0.234 Uiso 1 1 calc R U . . .
C49 C 0.6762(9) 0.4915(8) 0.4030(7) 0.087(3) Uani 1 1 d . . . . .
H49A H 0.656540 0.540842 0.428667 0.104 Uiso 1 1 calc R U . . .
H49B H 0.698257 0.512978 0.342504 0.104 Uiso 1 1 calc R U . . .
C50 C 0.5790(10) 0.4451(10) 0.4199(8) 0.113(4) Uani 1 1 d . . . . .
H50A H 0.590102 0.408117 0.381360 0.170 Uiso 1 1 calc R U . . .
H50B H 0.510499 0.485800 0.412674 0.170 Uiso 1 1 calc R U . . .
H50C H 0.571249 0.410288 0.476896 0.170 Uiso 1 1 calc R U . . .
C51 C 0.7463(6) 0.2863(5) 0.0304(5) 0.0455(17) Uani 1 1 d . . . . .
C52 C 0.7161(6) 0.2404(6) 0.1118(5) 0.056(2) Uani 1 1 d . . . . .
H52 H 0.751770 0.244779 0.154868 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6310(7) 0.1874(6) 0.1281(6) 0.069(3) Uani 1 1 d . . . . .
H53 H 0.609172 0.156355 0.183331 0.083 Uiso 1 1 calc R U . . .
C54 C 0.5786(8) 0.1792(7) 0.0669(7) 0.081(3) Uani 1 1 d . . . . .
H54 H 0.521701 0.143040 0.079782 0.097 Uiso 1 1 calc R U . . .
C55 C 0.6102(7) 0.2250(7) -0.0149(6) 0.071(3) Uani 1 1 d . . . . .
H55 H 0.574718 0.219888 -0.057811 0.086 Uiso 1 1 calc R U . . .
C56 C 0.6944(7) 0.2783(6) -0.0330(6) 0.064(2) Uani 1 1 d . . . . .
H56 H 0.716281 0.308967 -0.088321 0.077 Uiso 1 1 calc R U . . .
C57 C 0.7839(5) 0.4611(5) 0.0240(4) 0.0404(15) Uani 1 1 d . . . . .
C58 C 0.6833(7) 0.4948(6) -0.0062(5) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.650398 0.461778 -0.030884 0.069 Uiso 1 1 calc R U . . .
C59 C 0.6299(7) 0.5766(7) -0.0008(6) 0.070(3) Uani 1 1 d . . . . .
H59 H 0.560061 0.598035 -0.019871 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6807(7) 0.6259(6) 0.0329(6) 0.069(3) Uani 1 1 d . . . . .
H60 H 0.647418 0.682529 0.034068 0.082 Uiso 1 1 calc R U . . .
C61 C 0.7796(7) 0.5930(6) 0.0649(6) 0.064(2) Uani 1 1 d . . . . .
H61 H 0.811859 0.626047 0.090082 0.077 Uiso 1 1 calc R U . . .
C62 C 0.8317(6) 0.5110(5) 0.0598(5) 0.0495(18) Uani 1 1 d . . . . .
H62 H 0.900018 0.488907 0.080875 0.059 Uiso 1 1 calc R U . . .
C63 C 0.9159(5) 0.3727(6) -0.0989(4) 0.0469(18) Uani 1 1 d . . . . .
C64 C 0.9608(8) 0.3011(6) -0.1304(5) 0.065(2) Uani 1 1 d . . . . .
H64 H 0.960961 0.245230 -0.095659 0.078 Uiso 1 1 calc R U . . .
C65 C 1.0068(9) 0.3149(8) -0.2171(6) 0.081(3) Uani 1 1 d . . . . .
H65 H 1.035776 0.267324 -0.240437 0.097 Uiso 1 1 calc R U . . .
C66 C 1.0096(8) 0.3972(7) -0.2677(6) 0.075(3) Uani 1 1 d . . . . .
H66 H 1.040612 0.405123 -0.324868 0.090 Uiso 1 1 calc R U . . .
C67 C 0.9676(7) 0.4669(7) -0.2349(5) 0.066(2) Uani 1 1 d . . . . .
H67 H 0.971336 0.522576 -0.269488 0.079 Uiso 1 1 calc R U . . .
C68 C 0.9188(6) 0.4566(5) -0.1503(4) 0.0477(18) Uani 1 1 d . . . . .
H68 H 0.888487 0.504797 -0.128217 0.057 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 2.2073(19) . ?
Ni1 O1 1.817(5) . ?
Ni1 O2 1.803(5) . ?
Ni1 N1 1.839(6) . ?
P1 C17 1.817(7) . ?
P1 C23 1.810(8) . ?
P1 C29 1.815(8) . ?
O1 C8 1.322(10) . ?
O2 C3 1.307(8) . ?
O3 C9 1.345(12) . ?
O3 C12 1.447(16) . ?
N1 N2 1.406(8) . ?
N1 C1 1.284(9) . ?
N2 C8 1.306(11) . ?
N3 C5 1.362(11) . ?
N3 C13 1.451(11) . ?
N3 C15 1.443(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(10) . ?
C2 C3 1.423(10) . ?
C2 C7 1.415(11) . ?
C3 C4 1.370(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(11) . ?
C5 C6 1.423(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.334(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.434(12) . ?
C9 C10 1.332(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.33(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.29(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.413(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.457(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.398(10) . ?
C17 C22 1.385(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(11) . ?
C23 C28 1.385(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.346(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.324(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(11) . ?
C29 C34 1.413(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(11) . ?
C34 H34 0.9300 . ?
Ni2 P2 2.212(2) . ?
Ni2 O4 1.833(5) . ?
Ni2 O5 1.815(5) . ?
Ni2 N4 1.847(6) . ?
P2 C51 1.822(7) . ?
P2 C57 1.806(7) . ?
P2 C63 1.816(7) . ?
O4 C42 1.311(9) . ?
O5 C37 1.325(8) . ?
O6 C43 1.348(12) . ?
O6 C46 1.397(16) . ?
N4 N5 1.387(9) . ?
N4 C35 1.306(10) . ?
N5 C42 1.321(10) . ?
N6 C39 1.367(11) . ?
N6 C47 1.436(12) . ?
N6 C49 1.536(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(10) . ?
C36 C37 1.415(10) . ?
C36 C41 1.423(10) . ?
C37 C38 1.385(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(10) . ?
C39 C40 1.413(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.336(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.437(12) . ?
C43 C44 1.293(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.414(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.26(2) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.470(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.433(14) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.367(10) . ?
C51 C56 1.373(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.344(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.365(10) . ?
C57 C62 1.373(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.366(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.359(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(11) . ?
C63 C68 1.395(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.407(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(14) . ?
C66 H66 0.9300 . ?
C66 C67 1.348(13) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(10) . ?
C68 H68 0.9300 . ?

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 90.48(18) . . ?
O1 Ni1 N1 84.3(3) . . ?
O2 Ni1 P1 89.51(15) . . ?
O2 Ni1 O1 177.4(2) . . ?
O2 Ni1 N1 95.7(2) . . ?
N1 Ni1 P1 174.8(2) . . ?
C17 P1 Ni1 115.3(3) . . ?
C23 P1 Ni1 110.0(2) . . ?
C23 P1 C17 106.0(4) . . ?
C23 P1 C29 106.0(3) . . ?
C29 P1 Ni1 115.3(2) . . ?
C29 P1 C17 103.4(3) . . ?
C8 O1 Ni1 110.4(5) . . ?
C3 O2 Ni1 127.6(4) . . ?
C9 O3 C12 102.4(12) . . ?
N2 N1 Ni1 114.9(5) . . ?
C1 N1 Ni1 127.1(5) . . ?
C1 N1 N2 118.0(7) . . ?
C8 N2 N1 106.9(6) . . ?
C5 N3 C13 124.0(8) . . ?
C5 N3 C15 121.6(7) . . ?
C15 N3 C13 114.0(8) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(7) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 123.6(7) . . ?
C1 C2 C7 119.4(7) . . ?
C7 C2 C3 117.0(7) . . ?
O2 C3 C2 122.4(7) . . ?
O2 C3 C4 119.4(6) . . ?
C4 C3 C2 118.3(7) . . ?
C3 C4 H4 117.8 . . ?
C3 C4 C5 124.4(8) . . ?
C5 C4 H4 117.8 . . ?
N3 C5 C4 122.3(8) . . ?
N3 C5 C6 121.0(8) . . ?
C4 C5 C6 116.7(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(8) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 118.2 . . ?
C6 C7 C2 123.6(8) . . ?
C6 C7 H7 118.2 . . ?
O1 C8 C9 116.4(8) . . ?
N2 C8 O1 123.5(7) . . ?
N2 C8 C9 120.1(8) . . ?
O3 C9 C8 123.6(9) . . ?
C10 C9 O3 110.9(9) . . ?
C10 C9 C8 125.5(10) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 C11 108.6(13) . . ?
C11 C10 H10 125.7 . . ?
C10 C11 H11 125.5 . . ?
C12 C11 C10 108.9(13) . . ?
C12 C11 H11 125.5 . . ?
O3 C12 H12 125.4 . . ?
C11 C12 O3 109.2(14) . . ?
C11 C12 H12 125.4 . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 N3 112.9(12) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
N3 C15 C16 112.0(10) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 122.1(6) . . ?
C22 C17 P1 118.7(6) . . ?
C22 C17 C18 119.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(8) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(10) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.2(9) . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P1 123.9(6) . . ?
C24 C23 C28 118.0(8) . . ?
C28 C23 P1 118.1(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(9) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(9) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.1(8) . . ?
C28 C27 H27 118.5 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(8) . . ?
C27 C28 H28 119.6 . . ?
C30 C29 P1 118.9(6) . . ?
C30 C29 C34 118.9(7) . . ?
C34 C29 P1 122.2(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(9) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(9) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(8) . . ?
C34 C33 H33 120.8 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
O4 Ni2 P2 90.07(17) . . ?
O4 Ni2 N4 84.1(3) . . ?
O5 Ni2 P2 90.09(16) . . ?
O5 Ni2 O4 176.7(2) . . ?
O5 Ni2 N4 95.8(2) . . ?
N4 Ni2 P2 174.1(2) . . ?
C51 P2 Ni2 110.0(3) . . ?
C57 P2 Ni2 115.8(2) . . ?
C57 P2 C51 106.0(3) . . ?
C57 P2 C63 103.8(4) . . ?
C63 P2 Ni2 115.5(2) . . ?
C63 P2 C51 104.8(3) . . ?
C42 O4 Ni2 109.9(5) . . ?
C37 O5 Ni2 126.8(4) . . ?
C43 O6 C46 105.1(10) . . ?
N5 N4 Ni2 115.4(5) . . ?
C35 N4 Ni2 126.4(5) . . ?
C35 N4 N5 118.2(6) . . ?
C42 N5 N4 106.8(6) . . ?
C39 N6 C47 123.3(9) . . ?
C39 N6 C49 119.5(7) . . ?
C47 N6 C49 117.1(8) . . ?
N4 C35 H35 118.0 . . ?
N4 C35 C36 124.0(7) . . ?
C36 C35 H35 118.0 . . ?
C35 C36 C37 123.7(7) . . ?
C35 C36 C41 119.1(7) . . ?
C37 C36 C41 117.2(7) . . ?
O5 C37 C36 123.0(7) . . ?
O5 C37 C38 117.6(6) . . ?
C38 C37 C36 119.4(7) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.4(7) . . ?
C39 C38 H38 118.8 . . ?
N6 C39 C38 122.0(8) . . ?
N6 C39 C40 120.6(8) . . ?
C38 C39 C40 117.3(8) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 118.6 . . ?
C40 C41 C36 122.7(7) . . ?
C40 C41 H41 118.6 . . ?
O4 C42 N5 123.8(7) . . ?
O4 C42 C43 115.1(8) . . ?
N5 C42 C43 121.1(8) . . ?
O6 C43 C42 122.6(10) . . ?
C44 C43 O6 110.5(9) . . ?
C44 C43 C42 126.8(9) . . ?
C43 C44 H44 126.7 . . ?
C43 C44 C45 106.5(11) . . ?
C45 C44 H44 126.7 . . ?
C44 C45 H45 125.8 . . ?
C46 C45 C44 108.4(12) . . ?
C46 C45 H45 125.8 . . ?
O6 C46 H46 125.3 . . ?
C45 C46 O6 109.4(11) . . ?
C45 C46 H46 125.3 . . ?
N6 C47 H47A 108.8 . . ?
N6 C47 H47B 108.8 . . ?
N6 C47 C48 113.8(11) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 H49A 109.9 . . ?
N6 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 N6 108.9(11) . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 P2 116.0(6) . . ?
C52 C51 C56 120.4(7) . . ?
C56 C51 P2 123.6(6) . . ?
C51 C52 H52 120.9 . . ?
C51 C52 C53 118.2(8) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(9) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.3(8) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(9) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.1(8) . . ?
C55 C56 H56 119.9 . . ?
C58 C57 P2 121.7(6) . . ?
C58 C57 C62 118.6(7) . . ?
C62 C57 P2 119.7(5) . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(8) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(9) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(9) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(8) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(8) . . ?
C61 C62 H62 119.7 . . ?
C64 C63 P2 118.0(7) . . ?
C64 C63 C68 121.3(7) . . ?
C68 C63 P2 120.6(6) . . ?
C63 C64 H64 121.1 . . ?
C63 C64 C65 117.7(9) . . ?
C65 C64 H64 121.1 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.1(9) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.9(9) . . ?
C68 C67 H67 119.6 . . ?
C63 C68 H68 120.6 . . ?
C67 C68 C63 118.9(8) . . ?
C67 C68 H68 120.6 . . ?

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 C17 C18 -115.7(6) . . . . ?
Ni1 P1 C17 C22 63.1(8) . . . . ?
Ni1 P1 C23 C24 -146.2(7) . . . . ?
Ni1 P1 C23 C28 34.9(7) . . . . ?
Ni1 P1 C29 C30 28.5(6) . . . . ?
Ni1 P1 C29 C34 -154.1(5) . . . . ?
Ni1 O1 C8 N2 -1.3(10) . . . . ?
Ni1 O1 C8 C9 178.5(6) . . . . ?
Ni1 O2 C3 C2 -4.2(10) . . . . ?
Ni1 O2 C3 C4 175.1(5) . . . . ?
Ni1 N1 N2 C8 1.4(8) . . . . ?
Ni1 N1 C1 C2 0.2(11) . . . . ?
P1 Ni1 O1 C8 -178.6(5) . . . . ?
P1 Ni1 O2 C3 -174.4(6) . . . . ?
P1 C17 C18 C19 178.2(6) . . . . ?
P1 C17 C22 C21 179.7(9) . . . . ?
P1 C23 C24 C25 179.9(8) . . . . ?
P1 C23 C28 C27 179.1(7) . . . . ?
P1 C29 C30 C31 174.7(5) . . . . ?
P1 C29 C34 C33 -174.5(6) . . . . ?
O1 Ni1 N1 N2 -1.7(5) . . . . ?
O1 Ni1 N1 C1 178.9(7) . . . . ?
O1 C8 C9 O3 10.0(13) . . . . ?
O1 C8 C9 C10 -168.7(9) . . . . ?
O2 Ni1 N1 N2 175.7(5) . . . . ?
O2 Ni1 N1 C1 -3.7(7) . . . . ?
O2 C3 C4 C5 -177.0(7) . . . . ?
O3 C9 C10 C11 0.5(14) . . . . ?
N1 Ni1 O1 C8 1.5(5) . . . . ?
N1 Ni1 O2 C3 5.6(6) . . . . ?
N1 N2 C8 O1 0.0(11) . . . . ?
N1 N2 C8 C9 -179.8(7) . . . . ?
N1 C1 C2 C3 2.9(12) . . . . ?
N1 C1 C2 C7 -176.5(7) . . . . ?
N2 N1 C1 C2 -179.2(7) . . . . ?
N2 C8 C9 O3 -170.2(9) . . . . ?
N2 C8 C9 C10 11.1(14) . . . . ?
N3 C5 C6 C7 -177.5(8) . . . . ?
C1 N1 N2 C8 -179.2(7) . . . . ?
C1 C2 C3 O2 -0.9(12) . . . . ?
C1 C2 C3 C4 179.7(7) . . . . ?
C1 C2 C7 C6 -179.9(8) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
C3 C2 C7 C6 0.7(12) . . . . ?
C3 C4 C5 N3 177.1(8) . . . . ?
C3 C4 C5 C6 -3.4(12) . . . . ?
C4 C5 C6 C7 3.0(12) . . . . ?
C5 N3 C13 C14 91.9(14) . . . . ?
C5 N3 C15 C16 88.3(11) . . . . ?
C5 C6 C7 C2 -1.8(13) . . . . ?
C7 C2 C3 O2 178.5(6) . . . . ?
C7 C2 C3 C4 -0.8(11) . . . . ?
C8 C9 C10 C11 179.3(11) . . . . ?
C9 O3 C12 C11 1.6(17) . . . . ?
C9 C10 C11 C12 0.6(19) . . . . ?
C10 C11 C12 O3 -1(2) . . . . ?
C12 O3 C9 C8 179.9(10) . . . . ?
C12 O3 C9 C10 -1.3(13) . . . . ?
C13 N3 C5 C4 164.8(10) . . . . ?
C13 N3 C5 C6 -14.6(15) . . . . ?
C13 N3 C15 C16 -84.4(13) . . . . ?
C15 N3 C5 C4 -7.1(15) . . . . ?
C15 N3 C5 C6 173.5(9) . . . . ?
C15 N3 C13 C14 -95.6(14) . . . . ?
C17 P1 C23 C24 -20.9(9) . . . . ?
C17 P1 C23 C28 160.2(6) . . . . ?
C17 P1 C29 C30 -98.2(6) . . . . ?
C17 P1 C29 C34 79.1(6) . . . . ?
C17 C18 C19 C20 2.5(13) . . . . ?
C18 C17 C22 C21 -1.5(15) . . . . ?
C18 C19 C20 C21 -2.4(16) . . . . ?
C19 C20 C21 C22 0.2(18) . . . . ?
C20 C21 C22 C17 1.7(18) . . . . ?
C22 C17 C18 C19 -0.6(12) . . . . ?
C23 P1 C17 C18 122.4(7) . . . . ?
C23 P1 C17 C22 -58.8(8) . . . . ?
C23 P1 C29 C30 150.5(5) . . . . ?
C23 P1 C29 C34 -32.2(6) . . . . ?
C23 C24 C25 C26 2.5(17) . . . . ?
C24 C23 C28 C27 0.1(12) . . . . ?
C24 C25 C26 C27 -2.7(17) . . . . ?
C25 C26 C27 C28 1.6(15) . . . . ?
C26 C27 C28 C23 -0.4(14) . . . . ?
C28 C23 C24 C25 -1.2(14) . . . . ?
C29 P1 C17 C18 11.1(7) . . . . ?
C29 P1 C17 C22 -170.1(7) . . . . ?
C29 P1 C23 C24 88.6(8) . . . . ?
C29 P1 C23 C28 -90.4(7) . . . . ?
C29 C30 C31 C32 0.8(11) . . . . ?
C30 C29 C34 C33 2.8(11) . . . . ?
C30 C31 C32 C33 1.1(13) . . . . ?
C31 C32 C33 C34 -1.0(12) . . . . ?
C32 C33 C34 C29 -0.9(11) . . . . ?
C34 C29 C30 C31 -2.7(10) . . . . ?
Ni2 P2 C51 C52 34.1(7) . . . . ?
Ni2 P2 C51 C56 -145.2(7) . . . . ?
Ni2 P2 C57 C58 -161.0(5) . . . . ?
Ni2 P2 C57 C62 22.1(6) . . . . ?
Ni2 P2 C63 C64 63.0(7) . . . . ?
Ni2 P2 C63 C68 -114.2(5) . . . . ?
Ni2 O4 C42 N5 0.6(9) . . . . ?
Ni2 O4 C42 C43 -180.0(5) . . . . ?
Ni2 O5 C37 C36 -5.1(10) . . . . ?
Ni2 O5 C37 C38 174.8(5) . . . . ?
Ni2 N4 N5 C42 0.1(7) . . . . ?
Ni2 N4 C35 C36 0.4(11) . . . . ?
P2 Ni2 O4 C42 179.7(5) . . . . ?
P2 Ni2 O5 C37 -173.7(6) . . . . ?
P2 C51 C52 C53 179.6(7) . . . . ?
P2 C51 C56 C55 -179.7(7) . . . . ?
P2 C57 C58 C59 -177.3(7) . . . . ?
P2 C57 C62 C61 176.8(6) . . . . ?
P2 C63 C64 C65 -179.2(7) . . . . ?
P2 C63 C68 C67 177.6(6) . . . . ?
O4 Ni2 N4 N5 0.1(5) . . . . ?
O4 Ni2 N4 C35 178.8(7) . . . . ?
O4 C42 C43 O6 -177.5(8) . . . . ?
O4 C42 C43 C44 5.5(14) . . . . ?
O5 Ni2 N4 N5 176.8(5) . . . . ?
O5 Ni2 N4 C35 -4.5(7) . . . . ?
O5 C37 C38 C39 -178.4(7) . . . . ?
O6 C43 C44 C45 -0.3(14) . . . . ?
N4 Ni2 O4 C42 -0.4(5) . . . . ?
N4 Ni2 O5 C37 6.7(6) . . . . ?
N4 N5 C42 O4 -0.5(10) . . . . ?
N4 N5 C42 C43 -179.9(7) . . . . ?
N4 C35 C36 C37 3.4(12) . . . . ?
N4 C35 C36 C41 -178.0(7) . . . . ?
N5 N4 C35 C36 179.1(6) . . . . ?
N5 C42 C43 O6 1.9(13) . . . . ?
N5 C42 C43 C44 -175.1(10) . . . . ?
N6 C39 C40 C41 -179.1(8) . . . . ?
C35 N4 N5 C42 -178.7(7) . . . . ?
C35 C36 C37 O5 -0.9(11) . . . . ?
C35 C36 C37 C38 179.1(7) . . . . ?
C35 C36 C41 C40 178.6(7) . . . . ?
C36 C37 C38 C39 1.5(11) . . . . ?
C37 C36 C41 C40 -2.7(11) . . . . ?
C37 C38 C39 N6 176.9(8) . . . . ?
C37 C38 C39 C40 -1.4(12) . . . . ?
C38 C39 C40 C41 -0.8(12) . . . . ?
C39 N6 C47 C48 97.4(14) . . . . ?
C39 N6 C49 C50 90.9(10) . . . . ?
C39 C40 C41 C36 2.8(13) . . . . ?
C41 C36 C37 O5 -179.7(6) . . . . ?
C41 C36 C37 C38 0.4(10) . . . . ?
C42 C43 C44 C45 177.0(10) . . . . ?
C43 O6 C46 C45 3.3(18) . . . . ?
C43 C44 C45 C46 2.5(18) . . . . ?
C44 C45 C46 O6 -4(2) . . . . ?
C46 O6 C43 C42 -179.1(10) . . . . ?
C46 O6 C43 C44 -1.7(14) . . . . ?
C47 N6 C39 C38 167.7(9) . . . . ?
C47 N6 C39 C40 -14.1(14) . . . . ?
C47 N6 C49 C50 -85.3(12) . . . . ?
C49 N6 C39 C38 -8.2(13) . . . . ?
C49 N6 C39 C40 170.1(9) . . . . ?
C49 N6 C47 C48 -86.6(13) . . . . ?
C51 P2 C57 C58 -38.7(7) . . . . ?
C51 P2 C57 C62 144.4(5) . . . . ?
C51 P2 C63 C64 -58.1(7) . . . . ?
C51 P2 C63 C68 124.6(6) . . . . ?
C51 C52 C53 C54 0.6(15) . . . . ?
C52 C51 C56 C55 1.1(14) . . . . ?
C52 C53 C54 C55 -0.1(17) . . . . ?
C53 C54 C55 C56 0.0(16) . . . . ?
C54 C55 C56 C51 -0.5(15) . . . . ?
C56 C51 C52 C53 -1.1(13) . . . . ?
C57 P2 C51 C52 -91.8(7) . . . . ?
C57 P2 C51 C56 88.9(8) . . . . ?
C57 P2 C63 C64 -169.1(6) . . . . ?
C57 P2 C63 C68 13.7(6) . . . . ?
C57 C58 C59 C60 2.2(14) . . . . ?
C58 C57 C62 C61 -0.2(11) . . . . ?
C58 C59 C60 C61 -3.5(14) . . . . ?
C59 C60 C61 C62 2.9(14) . . . . ?
C60 C61 C62 C57 -1.1(12) . . . . ?
C62 C57 C58 C59 -0.4(12) . . . . ?
C63 P2 C51 C52 158.8(6) . . . . ?
C63 P2 C51 C56 -20.4(8) . . . . ?
C63 P2 C57 C58 71.3(6) . . . . ?
C63 P2 C57 C62 -105.5(6) . . . . ?
C63 C64 C65 C66 1.9(14) . . . . ?
C64 C63 C68 C67 0.4(11) . . . . ?
C64 C65 C66 C67 -0.2(15) . . . . ?
C65 C66 C67 C68 -1.4(15) . . . . ?
C66 C67 C68 C63 1.3(12) . . . . ?
C68 C63 C64 C65 -2.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 26.529
_oxdiff_exptl_absorpt_empirical_full_min 0.340
