# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ag061_100k
_database_code_depnum_ccdc_archive 'CCDC 2486969'
loop_
_audit_author_name
_audit_author_address
'Armen Ayvazyan'
;Scientific Technological Center of Organic and Pharmaceutical Chemistry of NAS RA
Armenia
;
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-08-29
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 N4 Ni O3'
_chemical_formula_sum            'C34 H36 N4 Ni O3'
_chemical_formula_weight         607.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNONi
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'

_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                   7.54522(7)
_cell_length_b                   16.10301(15)
_cell_length_c                   24.9287(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3028.85(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74191
_cell_measurement_temperature    100.01(14)
_cell_measurement_theta_max      32.3100
_cell_measurement_theta_min      2.6650
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            98490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.210
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  44.00   0.50   20.62    --    9.02 -99.00 -90.00  132
  2  ω    -18.00  13.00   0.50   20.62    --    9.02 -99.00  60.00   62
  3  ω    -62.00 -12.00   0.50   20.62    --    9.02 -77.00-180.00  100
  4  ω    -63.00   5.00   0.50   20.62    --    9.02 -19.00-180.00  136
  5  ω      4.00  69.00   0.50   20.62    --    9.02  77.00 -60.00  130
  6  ω     19.00  44.00   0.50   20.62    --    9.02 -99.00  60.00   50
  7  ω    -38.00  22.00   0.50   20.62    --    9.02 -38.00 120.00  120
  8  ω      7.00  33.00   0.50   20.62    --    9.02 -77.00-180.00   52
  9  ω     36.00  81.00   0.50   20.62    --    9.02  77.00 150.00   90
 10  ω     -9.00  23.00   0.50   20.62    --    9.02  77.00 150.00   64
 11  ω    -85.00   1.00   0.50   20.62    --   -9.80 -19.00  60.00  172
 12  ω    -26.00  62.00   0.50   20.62    --   -9.80  57.00  30.00  176
 13  ω    -23.00  25.00   0.50   20.62    --   -9.80 -99.00   0.00   96
 14  ω    -51.00 -26.00   0.50   20.62    --   -9.80 111.00-102.57   50
 15  ω    -24.00  40.00   0.50   20.62    --   -9.80  38.00 -90.00  128
 16  ω    -10.00  25.00   0.50   20.62    --   -9.80 -99.00-180.00   70
 17  ω    -50.00 -22.00   0.50   20.62    --   -9.80 109.00 -71.26   56
 18  ω    -50.00 -25.00   0.50   20.62    --   -9.80 109.00  19.45   50
 19  ω    -18.00  18.00   0.50   20.62    --   -9.80 -99.00-120.00   72
 20  ω    -49.00 -24.00   0.50   20.62    --   -9.80 107.00 132.08   50
 21  ω    -49.00 -24.00   0.50   20.62    --   -9.80 107.00  56.41   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060601000
_diffrn_orient_matrix_UB_12      -0.0262479000
_diffrn_orient_matrix_UB_13      0.0227690000
_diffrn_orient_matrix_UB_21      0.0147911000
_diffrn_orient_matrix_UB_22      -0.0346265000
_diffrn_orient_matrix_UB_23      -0.0170200000
_diffrn_orient_matrix_UB_31      0.0926354000
_diffrn_orient_matrix_UB_32      0.0072365000
_diffrn_orient_matrix_UB_33      0.0012206000
_diffrn_oxdiff_digest_hkl        
;
43c27a59ba3c1a0ed57cd92dff73b6c6c07a86
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name AG061_100K.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                9354
_reflns_number_total             9681
_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 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0096(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         9681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0571
_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 Ternary CH refined with riding coordinates:
 C13(H13), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C31(H31A,
 H31B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
2.e :
 C21(H21)
;
_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 0.52624(2) 0.57846(2) 0.37181(2) 0.01265(4) Uani 1 1 d . . . . .
C2 C 0.43087(18) 0.45252(8) 0.44921(6) 0.0168(2) Uani 1 1 d . . . . .
C3 C 0.57368(19) 0.40260(8) 0.43084(5) 0.0161(2) Uani 1 1 d . . . . .
C4 C 0.6267(2) 0.33300(9) 0.46134(6) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.721011 0.299322 0.448544 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5458(3) 0.31241(10) 0.50910(6) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.583691 0.265451 0.529105 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4081(2) 0.36170(11) 0.52721(7) 0.0303(3) Uani 1 1 d . . . . .
H6 H 0.352600 0.348684 0.560368 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3494(2) 0.42944(10) 0.49819(6) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.252465 0.461150 0.511341 0.030 Uiso 1 1 calc R U . . .
N8 N 0.38377(15) 0.52532(7) 0.42201(5) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.23290(18) 0.56821(9) 0.43423(6) 0.0192(3) Uani 1 1 d . . . . .
O10 O 0.10209(15) 0.54352(8) 0.45906(5) 0.0293(3) Uani 1 1 d . . . . .
C11 C 0.66961(16) 0.41745(8) 0.38085(5) 0.0142(2) Uani 1 1 d . . . . .
N12 N 0.64296(15) 0.48293(7) 0.35156(4) 0.01359(19) Uani 1 1 d . . . . .
C13 C 0.73262(18) 0.49346(8) 0.29951(5) 0.0146(2) Uani 1 1 d . . . . .
H13 H 0.848902 0.463691 0.300370 0.018 Uiso 1 1 calc R U . . .
C14 C 0.62082(19) 0.46006(8) 0.25235(5) 0.0174(2) Uani 1 1 d . . . . .
H14A H 0.694154 0.460774 0.219422 0.021 Uiso 1 1 calc R U . . .
H14B H 0.588746 0.401575 0.259810 0.021 Uiso 1 1 calc R U . . .
N15 N 0.45803(17) 0.50745(7) 0.24241(5) 0.0178(2) Uani 1 1 d . . . . .
C16 C 0.4314(2) 0.52593(9) 0.18507(6) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.307785 0.544494 0.179356 0.026 Uiso 1 1 calc R U . . .
H16B H 0.449794 0.474609 0.163923 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5575(2) 0.59273(9) 0.16508(6) 0.0230(3) Uani 1 1 d . . . . .
H17A H 0.680924 0.572815 0.168961 0.028 Uiso 1 1 calc R U . . .
H17B H 0.543880 0.642953 0.187614 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5240(3) 0.61570(11) 0.10653(6) 0.0309(3) Uani 1 1 d . . . . .
H18A H 0.529846 0.565572 0.084313 0.046 Uiso 1 1 calc R U . . .
H18B H 0.614363 0.655324 0.094587 0.046 Uiso 1 1 calc R U . . .
H18C H 0.406391 0.640959 0.103115 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2999(2) 0.46846(10) 0.26583(6) 0.0224(3) Uani 1 1 d . . . . .
H19A H 0.197810 0.506260 0.260788 0.027 Uiso 1 1 calc R U . . .
H19B H 0.318852 0.462003 0.304906 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2541(2) 0.38619(10) 0.24292(7) 0.0245(3) Uani 1 1 d . . . . .
C21 C 0.2219(2) 0.31906(11) 0.22546(7) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.196285 0.265478 0.211534 0.036 Uiso 1 1 calc R U . . .
C22 C 0.76569(17) 0.58641(8) 0.29227(5) 0.0150(2) Uani 1 1 d . . . . .
O23 O 0.87039(14) 0.61087(7) 0.25825(4) 0.0196(2) Uani 1 1 d . . . . .
O24 O 0.67690(13) 0.63398(6) 0.32462(4) 0.01633(18) Uani 1 1 d . . . . .
C25 C 0.56224(18) 0.67125(8) 0.48286(6) 0.0172(2) Uani 1 1 d . . . . .
C26 C 0.4518(2) 0.67066(10) 0.52769(6) 0.0230(3) Uani 1 1 d . . . . .
H26 H 0.349229 0.704851 0.528126 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4896(2) 0.62065(11) 0.57192(6) 0.0280(3) Uani 1 1 d . . . . .
H27 H 0.412990 0.620482 0.602155 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6408(2) 0.57095(11) 0.57140(6) 0.0274(3) Uani 1 1 d . . . . .
H28 H 0.667432 0.536610 0.601316 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7525(2) 0.57164(10) 0.52706(6) 0.0239(3) Uani 1 1 d . . . . .
H29 H 0.855393 0.537663 0.526727 0.029 Uiso 1 1 calc R U . . .
C30 C 0.71427(19) 0.62178(9) 0.48327(6) 0.0190(3) Uani 1 1 d . . . . .
H30 H 0.792170 0.622453 0.453336 0.023 Uiso 1 1 calc R U . . .
C31 C 0.5180(2) 0.72442(8) 0.43477(6) 0.0184(2) Uani 1 1 d . . . . .
H31A H 0.451318 0.773789 0.447114 0.022 Uiso 1 1 calc R U . . .
H31B H 0.629894 0.744213 0.418427 0.022 Uiso 1 1 calc R U . . .
N32 N 0.41134(16) 0.68086(7) 0.39267(5) 0.0157(2) Uani 1 1 d . . . . .
C33 C 0.23041(18) 0.65531(9) 0.41113(6) 0.0189(3) Uani 1 1 d . . . . .
H33 H 0.186817 0.695215 0.438893 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1109(2) 0.66035(12) 0.36079(7) 0.0295(3) Uani 1 1 d . . . . .
H34A H 0.067709 0.604475 0.350590 0.035 Uiso 1 1 calc R U . . .
H34B H 0.007393 0.696677 0.367563 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2284(2) 0.69682(11) 0.31639(6) 0.0272(3) Uani 1 1 d . . . . .
H35A H 0.275963 0.652496 0.292935 0.033 Uiso 1 1 calc R U . . .
H35B H 0.161639 0.737067 0.294194 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3766(2) 0.73969(9) 0.34731(6) 0.0217(3) Uani 1 1 d . . . . .
H36A H 0.483296 0.746833 0.324668 0.026 Uiso 1 1 calc R U . . .
H36B H 0.338109 0.794664 0.360742 0.026 Uiso 1 1 calc R U . . .
C37 C 0.80870(18) 0.35579(8) 0.36505(5) 0.0153(2) Uani 1 1 d . . . . .
C38 C 0.7677(2) 0.28509(8) 0.33522(6) 0.0199(3) Uani 1 1 d . . . . .
H38 H 0.649667 0.275552 0.323471 0.024 Uiso 1 1 calc R U . . .
C39 C 0.9014(2) 0.22852(9) 0.32280(6) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.874317 0.180306 0.302434 0.029 Uiso 1 1 calc R U . . .
C40 C 1.0733(2) 0.24213(10) 0.33993(6) 0.0256(3) Uani 1 1 d . . . . .
H40 H 1.163792 0.203432 0.331134 0.031 Uiso 1 1 calc R U . . .
C41 C 1.1140(2) 0.31222(10) 0.36996(6) 0.0238(3) Uani 1 1 d . . . . .
H41 H 1.232103 0.321119 0.381896 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9820(2) 0.36959(8) 0.38265(5) 0.0190(2) Uani 1 1 d . . . . .
H42 H 1.009725 0.417651 0.403095 0.023 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 N8 1.8585(12) . ?
Ni1 N12 1.8431(11) . ?
Ni1 O24 1.8642(10) . ?
Ni1 N32 1.9342(11) . ?
C2 C3 1.4203(19) . ?
C2 C7 1.4168(19) . ?
C2 N8 1.4001(18) . ?
C3 C4 1.4121(19) . ?
C3 C11 1.4608(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(2) . ?
C7 H7 0.9500 . ?
N8 C9 1.3658(17) . ?
C9 O10 1.2310(18) . ?
C9 C33 1.516(2) . ?
C11 N12 1.2983(17) . ?
C11 C37 1.4975(18) . ?
N12 C13 1.4731(16) . ?
C13 H13 1.0000 . ?
C13 C14 1.5437(19) . ?
C13 C22 1.5281(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N15 1.4670(18) . ?
N15 C16 1.4739(18) . ?
N15 C19 1.4690(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.484(2) . ?
C20 C21 1.190(2) . ?
C21 H21 0.9500 . ?
C22 O23 1.2243(16) . ?
C22 O24 1.2984(16) . ?
C25 C26 1.394(2) . ?
C25 C30 1.3966(19) . ?
C25 C31 1.5104(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.4970(17) . ?
N32 C33 1.4983(18) . ?
N32 C36 1.4984(18) . ?
C33 H33 1.0000 . ?
C33 C34 1.548(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.535(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.3946(18) . ?
C37 C42 1.397(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(2) . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Ni1 O24 176.79(5) . . ?
N8 Ni1 N32 87.27(5) . . ?
N12 Ni1 N8 94.39(5) . . ?
N12 Ni1 O24 86.33(5) . . ?
N12 Ni1 N32 178.00(5) . . ?
O24 Ni1 N32 91.96(5) . . ?
C7 C2 C3 117.31(13) . . ?
N8 C2 C3 120.68(12) . . ?
N8 C2 C7 121.79(13) . . ?
C2 C3 C11 123.94(12) . . ?
C4 C3 C2 119.37(12) . . ?
C4 C3 C11 116.68(12) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.04(14) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.46(15) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.53(14) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.26(14) . . ?
C6 C7 H7 119.4 . . ?
C2 N8 Ni1 124.39(9) . . ?
C9 N8 Ni1 113.54(10) . . ?
C9 N8 C2 121.80(12) . . ?
N8 C9 C33 113.17(12) . . ?
O10 C9 N8 128.10(14) . . ?
O10 C9 C33 118.66(13) . . ?
C3 C11 C37 117.58(11) . . ?
N12 C11 C3 122.42(12) . . ?
N12 C11 C37 119.94(11) . . ?
C11 N12 Ni1 126.71(9) . . ?
C11 N12 C13 121.19(11) . . ?
C13 N12 Ni1 111.39(8) . . ?
N12 C13 H13 109.2 . . ?
N12 C13 C14 112.32(11) . . ?
N12 C13 C22 106.96(10) . . ?
C14 C13 H13 109.2 . . ?
C22 C13 H13 109.2 . . ?
C22 C13 C14 109.91(11) . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N15 C14 C13 113.88(11) . . ?
N15 C14 H14A 108.8 . . ?
N15 C14 H14B 108.8 . . ?
C14 N15 C16 112.51(11) . . ?
C14 N15 C19 112.98(11) . . ?
C19 N15 C16 111.17(12) . . ?
N15 C16 H16A 109.2 . . ?
N15 C16 H16B 109.2 . . ?
N15 C16 C17 112.07(11) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.43(13) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N15 C19 H19A 108.6 . . ?
N15 C19 H19B 108.6 . . ?
N15 C19 C20 114.71(13) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C21 C20 C19 177.8(2) . . ?
C20 C21 H21 180.0 . . ?
O23 C22 C13 120.15(12) . . ?
O23 C22 O24 124.99(13) . . ?
O24 C22 C13 114.86(11) . . ?
C22 O24 Ni1 115.06(9) . . ?
C26 C25 C30 118.76(14) . . ?
C26 C25 C31 120.54(13) . . ?
C30 C25 C31 120.70(13) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.03(14) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.45(15) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.94(15) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.27(14) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.54(14) . . ?
C29 C30 H30 119.7 . . ?
C25 C31 H31A 108.7 . . ?
C25 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N32 C31 C25 114.18(11) . . ?
N32 C31 H31A 108.7 . . ?
N32 C31 H31B 108.7 . . ?
C31 N32 Ni1 110.30(8) . . ?
C31 N32 C33 113.78(11) . . ?
C31 N32 C36 109.09(11) . . ?
C33 N32 Ni1 104.88(8) . . ?
C33 N32 C36 104.24(11) . . ?
C36 N32 Ni1 114.49(9) . . ?
C9 C33 H33 109.6 . . ?
C9 C33 C34 111.32(13) . . ?
N32 C33 C9 111.06(11) . . ?
N32 C33 H33 109.6 . . ?
N32 C33 C34 105.53(12) . . ?
C34 C33 H33 109.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 C33 105.54(13) . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 C34 103.46(12) . . ?
C36 C35 H35A 111.1 . . ?
C36 C35 H35B 111.1 . . ?
N32 C36 C35 102.93(12) . . ?
N32 C36 H36A 111.2 . . ?
N32 C36 H36B 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C11 121.74(12) . . ?
C38 C37 C42 120.33(13) . . ?
C42 C37 C11 117.90(11) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.42(15) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.44(14) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.19(14) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.16(15) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.47(13) . . ?
C41 C42 H42 120.3 . . ?

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 N8 C9 O10 167.61(13) . . . . ?
Ni1 N8 C9 C33 -9.39(15) . . . . ?
Ni1 N12 C13 C14 -96.65(11) . . . . ?
Ni1 N12 C13 C22 24.01(12) . . . . ?
Ni1 N32 C33 C9 29.57(13) . . . . ?
Ni1 N32 C33 C34 -91.18(11) . . . . ?
Ni1 N32 C36 C35 71.17(13) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C2 C3 C11 N12 7.0(2) . . . . ?
C2 C3 C11 C37 -175.77(12) . . . . ?
C2 N8 C9 O10 -18.1(2) . . . . ?
C2 N8 C9 C33 164.85(12) . . . . ?
C3 C2 C7 C6 0.8(2) . . . . ?
C3 C2 N8 Ni1 -15.59(18) . . . . ?
C3 C2 N8 C9 170.82(13) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C11 N12 Ni1 14.81(19) . . . . ?
C3 C11 N12 C13 -175.74(12) . . . . ?
C3 C11 C37 C38 87.54(16) . . . . ?
C3 C11 C37 C42 -90.39(15) . . . . ?
C4 C3 C11 N12 -174.34(13) . . . . ?
C4 C3 C11 C37 2.89(18) . . . . ?
C4 C5 C6 C7 1.1(3) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C7 C2 C3 C11 179.10(13) . . . . ?
C7 C2 N8 Ni1 158.95(11) . . . . ?
C7 C2 N8 C9 -14.6(2) . . . . ?
N8 Ni1 N12 C11 -27.52(12) . . . . ?
N8 Ni1 N12 C13 162.17(9) . . . . ?
N8 C2 C3 C4 175.25(13) . . . . ?
N8 C2 C3 C11 -6.1(2) . . . . ?
N8 C2 C7 C6 -173.91(15) . . . . ?
N8 C9 C33 N32 -14.56(16) . . . . ?
N8 C9 C33 C34 102.71(14) . . . . ?
C9 C33 C34 C35 -125.65(14) . . . . ?
O10 C9 C33 N32 168.13(13) . . . . ?
O10 C9 C33 C34 -74.60(17) . . . . ?
C11 C3 C4 C5 -179.74(15) . . . . ?
C11 N12 C13 C14 92.42(15) . . . . ?
C11 N12 C13 C22 -146.91(12) . . . . ?
C11 C37 C38 C39 -178.30(13) . . . . ?
C11 C37 C42 C41 178.22(12) . . . . ?
N12 Ni1 N8 C2 27.38(11) . . . . ?
N12 Ni1 N8 C9 -158.55(10) . . . . ?
N12 Ni1 O24 C22 12.67(10) . . . . ?
N12 C11 C37 C38 -95.15(16) . . . . ?
N12 C11 C37 C42 86.92(16) . . . . ?
N12 C13 C14 N15 67.06(14) . . . . ?
N12 C13 C22 O23 164.54(12) . . . . ?
N12 C13 C22 O24 -14.91(15) . . . . ?
C13 C14 N15 C16 134.08(12) . . . . ?
C13 C14 N15 C19 -99.02(14) . . . . ?
C13 C22 O24 Ni1 -1.00(14) . . . . ?
C14 C13 C22 O23 -73.27(16) . . . . ?
C14 C13 C22 O24 107.28(13) . . . . ?
C14 N15 C16 C17 -73.43(15) . . . . ?
C14 N15 C19 C20 -63.93(17) . . . . ?
N15 C16 C17 C18 -176.83(13) . . . . ?
C16 N15 C19 C20 63.66(17) . . . . ?
C19 N15 C16 C17 158.71(12) . . . . ?
C22 C13 C14 N15 -51.89(15) . . . . ?
O23 C22 O24 Ni1 179.59(11) . . . . ?
O24 Ni1 N12 C11 149.35(12) . . . . ?
O24 Ni1 N12 C13 -20.96(9) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C25 C31 N32 Ni1 -53.33(14) . . . . ?
C25 C31 N32 C33 64.20(15) . . . . ?
C25 C31 N32 C36 -179.90(12) . . . . ?
C26 C25 C30 C29 1.4(2) . . . . ?
C26 C25 C31 N32 -92.14(15) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
C30 C25 C26 C27 -1.2(2) . . . . ?
C30 C25 C31 N32 87.83(16) . . . . ?
C31 C25 C26 C27 178.81(13) . . . . ?
C31 C25 C30 C29 -178.60(13) . . . . ?
C31 N32 C33 C9 -91.05(13) . . . . ?
C31 N32 C33 C34 148.20(12) . . . . ?
C31 N32 C36 C35 -164.70(12) . . . . ?
N32 Ni1 N8 C2 -151.49(11) . . . . ?
N32 Ni1 N8 C9 22.58(10) . . . . ?
N32 Ni1 O24 C22 -168.38(10) . . . . ?
N32 C33 C34 C35 -5.06(16) . . . . ?
C33 N32 C36 C35 -42.82(14) . . . . ?
C33 C34 C35 C36 -20.69(17) . . . . ?
C34 C35 C36 N32 38.97(15) . . . . ?
C36 N32 C33 C9 150.23(11) . . . . ?
C36 N32 C33 C34 29.48(14) . . . . ?
C37 C11 N12 Ni1 -162.36(9) . . . . ?
C37 C11 N12 C13 7.09(18) . . . . ?
C37 C38 C39 C40 0.1(2) . . . . ?
C38 C37 C42 C41 0.3(2) . . . . ?
C38 C39 C40 C41 0.3(2) . . . . ?
C39 C40 C41 C42 -0.5(2) . . . . ?
C40 C41 C42 C37 0.2(2) . . . . ?
C42 C37 C38 C39 -0.4(2) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.571
