# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_exp_2
_database_code_depnum_ccdc_archive 'CCDC 2546692'
loop_
_audit_author_name
_audit_author_address
'Masaki Matsuda'
;Kumamoto University
Japan
;
_audit_update_record             
;
2026-05-26 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_exp_2               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 23% Check
RESPONSE: The ratio of observed reflections is low because the crystal quality 
significantly degraded after the desorption of iodine ions from the as-grown
crystal. Furthermore, due to the lack of a low-temperature attachment, data
collection had to be performed at room temperature (293 K). The resulting
large thermal factors severely diminished the intensities of high-angle
reflections, leading to a low percentage of reflections with I > 2sigma(I).
;

_vrf_PLAT084_exp_2               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.50 Report
RESPONSE: The high wR2 value is attributed to the poor crystallinity and 
structural disorder induced by the lattice relaxation during iodine
desorption. Because a cooling device was unavailable, the data could
only be collected at room temperature. This prevented the suppression
of thermal motion and thermal diffuse scattering, resulting in relatively
weak high-angle intensities and a higher background, which adversely
affected the wR2 refinement statistics.
;

_vrf_RINTA01_exp_2               
;
PROBLEM: The value of Rint is greater than 0.18 Rint given 0.227
RESPONSE: The high Rint value arises from the serious degradation of
crystal homogeneity and increased mosaicism (or micro-cracking) caused
by the structural stress during the desorption of iodine ions.
Additionally, the room-temperature measurement further lowered the
signal-to-noise ratio of the diffraction dataset, leading to poorer
agreement among symmetry-equivalent reflections.
;

_vrf_PLAT020_exp_2               
;
PROBLEM: The Reported Value of Rint is Greater Than 0.12 0.227 Report
RESPONSE: The high Rint value arises from the serious degradation of
crystal homogeneity and increased mosaicism (or micro-cracking) caused
by the structural stress during the desorption of iodine ions.
Additionally, the room-temperature measurement further lowered the
signal-to-noise ratio of the diffraction dataset, leading to poorer
agreement among symmetry-equivalent reflections.
;

_vrf_PLAT082_exp_2               
;
PROBLEM: High R1 Value .................................. 0.18 Report
RESPONSE: The high R1 value is an unavoidable consequence of the
significantly reduced diffraction intensities resulting from the iodine
desorption process. Data collection at room temperature further
exacerbated the poor signal-to-noise ratio, especially for higher-order
reflections. Despite careful refinement, a lower R1 value could not be
achieved, though the connectivity and overall molecular structure were
unambiguously determined.
;

_vrf_PLAT341_exp_2               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03125 Ang.
RESPONSE: The low bond precision (0.03125 Angstroms) is a direct result
of the limited data-to-parameter ratio and the overall high R-factors.
These are inherent to the crystal sample, which lost its crystalline
perfection upon iodine desorption and was measured at room temperature
without a cooling stream. Despite the lower precision, the basic molecular
framework and atom connectivity are fully reliable.
;
# end Validation Reply Form


_audit_creation_date             2026-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 N8 Ni'
_chemical_formula_sum            'C32 H16 N8 Ni'
_chemical_formula_weight         571.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H16N8Ni
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'

_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                   3.787(4)
_cell_length_b                   11.996(8)
_cell_length_c                   12.929(11)
_cell_angle_alpha                89.11(6)
_cell_angle_beta                 89.41(8)
_cell_angle_gamma                84.42(7)
_cell_volume                     584.5(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3390
_cell_measurement_theta_min      2.3010
_cell_oxdiff_angle_alpha         89.11(6)
_cell_oxdiff_angle_beta          89.41(8)
_cell_oxdiff_angle_gamma         84.42(7)
_cell_oxdiff_length_a            3.788(4)
_cell_oxdiff_length_b            11.996(8)
_cell_oxdiff_length_c            12.929(11)
_cell_oxdiff_measurement_reflns_used 211
_cell_oxdiff_volume              584.5(9)
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2268
_diffrn_reflns_av_unetI/netI     0.5692
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8367
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  38.00   0.50    6.25    --  -12.35  41.00 123.00  124
  2  ω    -31.00   0.00   0.50    6.25    --  -12.35 -41.00 -29.00   62
  3  ω    -50.00  24.00   0.50    6.25    --   12.35 -41.00 -29.00  148
  4  ω     18.00  57.00   0.50    6.25    --   12.35  41.00 123.00   78
  5  ω    -29.00  11.00   0.50    6.25    --  -12.35 -77.00-180.00   80
  6  ω    -37.00  -5.00   0.50    6.25    --  -12.35  77.00 -60.00   64
  7  ω    -75.00  -2.00   0.50    6.25    --  -12.35 -37.00-120.00  146
  8  ω    -61.00  -7.00   0.50    6.25    --  -12.35 125.00   0.00  108
  9  ω     27.00  52.00   0.50    6.25    --  -12.35  37.00-150.00   50
 10  ω    -41.00 -16.00   0.50    6.25    --  -12.35 -77.00 -60.00   50
 11  ω     17.00  42.00   0.50    6.25    --  -12.35  77.00 -60.00   50
 12  ω    -58.00  24.00   0.50    6.25    --   12.35 -19.00-180.00  164
 13  ω    -23.00   4.00   0.50    6.25    --   12.35 105.00  84.03   54
 14  ω      1.00  76.00   0.50    6.25    --   12.35  57.00-150.00  150
 15  ω    -11.00  23.00   0.50    6.25    --   12.35 -19.00-120.00   68
 16  ω     24.00  49.00   0.50    6.25    --   12.35-125.00-120.00   50
 17  ω    -57.00 -19.00   0.50    6.25    --   12.35 -19.00-120.00   76
 18  ω    -45.00 -19.00   0.50    6.25    --   12.35 -57.00 -30.00   52
 19  ω    -50.00 -25.00   0.50    6.25    --   12.35 -57.00-120.00   50
 20  ω      1.00  75.00   0.50    6.25    --   12.35  37.00-150.00  148
 21  ω     -9.00  26.00   0.50    6.25    --   12.35  77.00 150.00   70
 22  ω     -2.00  24.00   0.50    6.25    --   12.35 -57.00-120.00   52
 23  ω     -6.00  30.00   0.50    6.25    --   12.35 -57.00 -30.00   72
 24  ω    -22.00   3.00   0.50    6.25    --   12.35 101.00  25.40   50
 25  ω    -30.00  -3.00   0.50    6.25    --   12.35 116.00  -8.95   54
 26  ω     -8.00  34.00   0.50    6.25    --   12.35  77.00  90.00   84
 27  ω    -15.00  12.00   0.50    6.25    --   12.35  97.00 169.42   54
 28  ω     21.00  46.00   0.50    6.25    --   12.35 -99.00 -90.00   50
 29  ω    -25.00   0.00   0.50    6.25    --   12.35 117.00-151.70   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087562000
_diffrn_orient_matrix_UB_12      -0.0464830000
_diffrn_orient_matrix_UB_13      0.0348225000
_diffrn_orient_matrix_UB_21      0.0893385000
_diffrn_orient_matrix_UB_22      -0.0341774000
_diffrn_orient_matrix_UB_23      -0.0382497000
_diffrn_orient_matrix_UB_31      0.1653847000
_diffrn_orient_matrix_UB_32      0.0143488000
_diffrn_orient_matrix_UB_33      0.0182648000
_diffrn_oxdiff_digest_od_ed      
;

;
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                572
_reflns_number_total             2541
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.53 64-bit (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.4621
_refine_ls_R_factor_gt           0.1818
_refine_ls_restrained_S_all      0.982
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3546
_refine_ls_wR_factor_ref         0.4960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C16, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N2 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C5(H5), C13(H13), C11(H11), C6(H6), C4(H4), C3(H3)
;
_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
N1 N 0.446(4) 0.0771(13) 0.3715(15) 0.059(5) Uani 1 1 d . . . . .
N3 N 0.241(4) 0.1269(10) 0.5657(14) 0.051(4) Uani 1 1 d . . . . .
C14 C -0.153(5) 0.2907(16) 0.7768(18) 0.067(6) Uani 1 1 d . . . . .
H14 H -0.139545 0.251318 0.839396 0.081 Uiso 1 1 calc R U . . .
C12 C -0.362(5) 0.4541(18) 0.674(2) 0.082(7) Uani 1 1 d . . . . .
H12 H -0.477962 0.526020 0.670146 0.099 Uiso 1 1 calc R U . . .
N2 N 0.113(4) 0.2504(12) 0.4215(16) 0.064(5) Uani 1 1 d . U . . .
Ni1 Ni 0.500000 0.000000 0.500000 0.0690(19) Uani 1 2 d S . P . .
C16 C 0.170(5) 0.1350(16) 0.6668(17) 0.052(5) Uani 1 1 d . U . . .
C9 C 0.094(4) 0.2251(16) 0.5171(17) 0.036(4) Uani 1 1 d . U . . .
C8 C 0.254(4) 0.1814(17) 0.3505(18) 0.050(5) Uani 1 1 d . . . . .
C5 C 0.191(6) 0.3005(18) 0.080(2) 0.085(7) Uani 1 1 d . . . . .
H5 H 0.106878 0.363088 0.040994 0.102 Uiso 1 1 calc R U . . .
C13 C -0.318(4) 0.4016(15) 0.7677(18) 0.062(6) Uani 1 1 d . . . . .
H13 H -0.397964 0.439380 0.827072 0.075 Uiso 1 1 calc R U . . .
C7 C 0.272(5) 0.2071(16) 0.2449(19) 0.064(6) Uani 1 1 d . . . . .
C2 C 0.461(5) 0.1169(17) 0.193(2) 0.066(6) Uani 1 1 d . . . . .
C10 C -0.064(4) 0.2943(17) 0.5886(19) 0.059(6) Uani 1 1 d . U . . .
C15 C -0.018(5) 0.2473(16) 0.6899(18) 0.056(6) Uani 1 1 d . . . . .
C11 C -0.241(4) 0.4035(16) 0.5862(18) 0.066(6) Uani 1 1 d . . . . .
H11 H -0.275402 0.441150 0.523105 0.079 Uiso 1 1 calc R U . . .
C1 C 0.551(5) 0.0382(17) 0.2807(18) 0.050(5) Uani 1 1 d . . . . .
N4 N 0.255(4) 0.0612(12) 0.7430(13) 0.059(4) Uani 1 1 d . U . . .
C6 C 0.135(5) 0.2978(16) 0.1835(19) 0.066(6) Uani 1 1 d . . . . .
H6 H 0.001658 0.357618 0.214582 0.079 Uiso 1 1 calc R U . . .
C4 C 0.388(5) 0.203(2) 0.029(2) 0.087(7) Uani 1 1 d . . . . .
H4 H 0.417426 0.202238 -0.042084 0.104 Uiso 1 1 calc R U . . .
C3 C 0.529(6) 0.1138(17) 0.091(2) 0.072(7) Uani 1 1 d . . . . .
H3 H 0.665278 0.053404 0.061666 0.087 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
N1 Ni1 1.892(19) . ?
N1 C8 1.41(2) . ?
N1 C1 1.31(2) . ?
N3 Ni1 1.932(14) . ?
N3 C16 1.33(2) . ?
N3 C9 1.40(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.42(2) . ?
C14 C15 1.32(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.36(3) . ?
C12 C11 1.35(2) . ?
N2 C9 1.27(2) . ?
N2 C8 1.32(2) . ?
C16 C15 1.50(3) . ?
C16 N4 1.34(2) . ?
C9 C10 1.35(2) . ?
C8 C7 1.40(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.35(3) . ?
C5 C4 1.48(3) . ?
C13 H13 0.9300 . ?
C7 C2 1.41(3) . ?
C7 C6 1.40(3) . ?
C2 C1 1.48(3) . ?
C2 C3 1.35(3) . ?
C10 C15 1.42(3) . ?
C10 C11 1.41(2) . ?
C11 H11 0.9300 . ?
C1 N4 1.38(2) 2_656 ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.39(3) . ?
C3 H3 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
C8 N1 Ni1 128.0(15) . . ?
C1 N1 Ni1 126.4(15) . . ?
C1 N1 C8 105.2(19) . . ?
C16 N3 Ni1 125.3(13) . . ?
C16 N3 C9 108.0(16) . . ?
C9 N3 Ni1 126.7(15) . . ?
C13 C14 H14 122.4 . . ?
C15 C14 H14 122.4 . . ?
C15 C14 C13 115(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121(2) . . ?
C9 N2 C8 123.9(19) . . ?
N1 Ni1 N1 180.0 . 2_656 ?
N1 Ni1 N3 91.0(7) 2_656 . ?
N1 Ni1 N3 89.0(7) 2_656 2_656 ?
N1 Ni1 N3 91.0(7) . 2_656 ?
N1 Ni1 N3 89.0(7) . . ?
N3 Ni1 N3 180.0 . 2_656 ?
N3 C16 C15 110.2(18) . . ?
N3 C16 N4 129.2(19) . . ?
N4 C16 C15 120.5(19) . . ?
N2 C9 N3 127(2) . . ?
N2 C9 C10 124(2) . . ?
C10 C9 N3 109.4(18) . . ?
N2 C8 N1 125(2) . . ?
N2 C8 C7 125(2) . . ?
C7 C8 N1 110.0(18) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 120(2) . . ?
C4 C5 H5 120.2 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121(2) . . ?
C12 C13 H13 119.3 . . ?
C8 C7 C2 109(2) . . ?
C6 C7 C8 134(2) . . ?
C6 C7 C2 117(2) . . ?
C7 C2 C1 101(2) . . ?
C3 C2 C7 125(2) . . ?
C3 C2 C1 134(2) . . ?
C9 C10 C15 111.0(18) . . ?
C9 C10 C11 135(2) . . ?
C11 C10 C15 114(2) . . ?
C14 C15 C16 132(2) . . ?
C14 C15 C10 127(2) . . ?
C10 C15 C16 101.2(17) . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N1 C1 C2 114(2) . . ?
N1 C1 N4 129(2) . 2_656 ?
N4 C1 C2 117(2) 2_656 . ?
C16 N4 C1 118.7(18) . 2_656 ?
C5 C6 C7 122(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 H4 120.6 . . ?
C2 C3 C4 118(2) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?

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
N1 C8 C7 C2 3(2) . . . . ?
N1 C8 C7 C6 -179.7(17) . . . . ?
N3 C16 C15 C14 176.7(18) . . . . ?
N3 C16 C15 C10 4(2) . . . . ?
N3 C16 N4 C1 1(3) . . . 2_656 ?
N3 C9 C10 C15 2.2(19) . . . . ?
N3 C9 C10 C11 177.5(18) . . . . ?
N2 C9 C10 C15 -175.1(15) . . . . ?
N2 C9 C10 C11 0(3) . . . . ?
N2 C8 C7 C2 175.9(15) . . . . ?
N2 C8 C7 C6 -7(3) . . . . ?
Ni1 N1 C8 N2 9(2) . . . . ?
Ni1 N1 C8 C7 -178.2(11) . . . . ?
Ni1 N1 C1 C2 178.1(10) . . . . ?
Ni1 N1 C1 N4 -6(2) . . . 2_656 ?
Ni1 N3 C16 C15 177.2(10) . . . . ?
Ni1 N3 C16 N4 0(3) . . . . ?
Ni1 N3 C9 N2 -3(2) . . . . ?
Ni1 N3 C9 C10 -179.7(11) . . . . ?
C16 N3 C9 N2 177.9(17) . . . . ?
C16 N3 C9 C10 0.8(18) . . . . ?
C9 N3 C16 C15 -3.3(19) . . . . ?
C9 N3 C16 N4 179.3(17) . . . . ?
C9 N2 C8 N1 -10(3) . . . . ?
C9 N2 C8 C7 178.9(16) . . . . ?
C9 C10 C15 C14 -176.7(17) . . . . ?
C9 C10 C15 C16 -3.8(19) . . . . ?
C9 C10 C11 C12 -177.2(19) . . . . ?
C8 N1 Ni1 N3 175.5(13) . . . 2_656 ?
C8 N1 Ni1 N3 -4.5(13) . . . . ?
C8 N1 C1 C2 4.5(18) . . . . ?
C8 N1 C1 N4 -179.3(15) . . . 2_656 ?
C8 N2 C9 N3 6(3) . . . . ?
C8 N2 C9 C10 -177.0(15) . . . . ?
C8 C7 C2 C1 -1(2) . . . . ?
C8 C7 C2 C3 -179.9(18) . . . . ?
C8 C7 C6 C5 -179.1(19) . . . . ?
C5 C4 C3 C2 4(3) . . . . ?
C13 C14 C15 C16 -179.4(16) . . . . ?
C13 C14 C15 C10 -9(3) . . . . ?
C13 C12 C11 C10 0(3) . . . . ?
C7 C2 C1 N1 -3(2) . . . . ?
C7 C2 C1 N4 -179.3(13) . . . 2_656 ?
C7 C2 C3 C4 -3(3) . . . . ?
C2 C7 C6 C5 -2(3) . . . . ?
C15 C14 C13 C12 6(3) . . . . ?
C15 C16 N4 C1 -175.8(14) . . . 2_656 ?
C15 C10 C11 C12 -2(3) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C11 C10 C15 C14 7(3) . . . . ?
C11 C10 C15 C16 179.8(14) . . . . ?
C1 N1 Ni1 N3 3.3(13) . . . 2_656 ?
C1 N1 Ni1 N3 -176.7(13) . . . . ?
C1 N1 C8 N2 -177.3(15) . . . . ?
C1 N1 C8 C7 -4.7(17) . . . . ?
C1 C2 C3 C4 177.6(18) . . . . ?
N4 C16 C15 C14 -6(3) . . . . ?
N4 C16 C15 C10 -178.0(15) . . . . ?
C6 C5 C4 C3 -4(3) . . . . ?
C6 C7 C2 C1 -178.2(14) . . . . ?
C6 C7 C2 C3 2(3) . . . . ?
C4 C5 C6 C7 3(3) . . . . ?
C3 C2 C1 N1 177(2) . . . . ?
C3 C2 C1 N4 0(3) . . . 2_656 ?

_olex2_exptl_crystal_mounting_method 'Glass capillary with glue'
_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 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.353
####################################################################### 
# 
# 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_exp_1_pl_trans
_database_code_depnum_ccdc_archive 'CCDC 2546693'
loop_
_audit_author_name
_audit_author_address
'Masaki Matsuda'
;Kumamoto University
Japan
;
_audit_update_record             
;
2026-04-16 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 N8 Ni'
_chemical_formula_sum            'C32 H16 N8 Ni'
_chemical_formula_weight         571.24
_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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.758(2)
_cell_length_b                   4.7090(2)
_cell_length_c                   19.816(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.774(15)
_cell_angle_gamma                90
_cell_volume                     1170.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.040
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2048
_reflns_number_total             2697
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.049
_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)+(0.0337P)²+0.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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 0.500000 0.500000 0.500000 0.02599(12) Uani 1 2 d S . P . .
N1 N 0.42856(13) 0.2906(3) 0.40392(10) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.24844(13) 0.4755(4) 0.34072(10) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.37015(12) 0.6894(3) 0.46876(10) 0.0279(4) Uani 1 1 d . . . . .
N4 N 0.42668(13) 1.0006(4) 0.58127(10) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.47336(16) 0.0890(5) 0.38012(12) 0.0296(5) Uani 1 1 d . . . . .
C2 C 0.39510(16) -0.0221(4) 0.30295(12) 0.0310(5) Uani 1 1 d . . . . .
C3 C 0.40291(18) -0.2237(5) 0.25516(13) 0.0384(5) Uani 1 1 d . . . . .
H3 H 0.466839 -0.316184 0.271221 0.046 Uiso 1 1 calc R U . . .
C4 C 0.31177(19) -0.2812(5) 0.18274(14) 0.0440(6) Uani 1 1 d . . . . .
H4 H 0.314275 -0.414508 0.149121 0.053 Uiso 1 1 calc R U . . .
C5 C 0.21634(18) -0.1430(6) 0.15932(14) 0.0437(6) Uani 1 1 d . . . . .
H5 H 0.156301 -0.185451 0.110173 0.052 Uiso 1 1 calc R U . . .
C6 C 0.20856(18) 0.0557(5) 0.20720(13) 0.0395(6) Uani 1 1 d . . . . .
H6 H 0.144391 0.146374 0.191372 0.047 Uiso 1 1 calc R U . . .
C7 C 0.30019(16) 0.1153(5) 0.28003(13) 0.0314(5) Uani 1 1 d . . . . .
C8 C 0.32235(16) 0.3093(4) 0.34349(12) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.27245(16) 0.6503(5) 0.40008(13) 0.0303(5) Uani 1 1 d . . . . .
C10 C 0.19329(16) 0.8349(5) 0.39950(13) 0.0325(5) Uani 1 1 d . . . . .
C11 C 0.08501(17) 0.8733(5) 0.34501(14) 0.0402(6) Uani 1 1 d . . . . .
H11 H 0.049528 0.771359 0.297758 0.048 Uiso 1 1 calc R U . . .
C12 C 0.03247(18) 1.0698(5) 0.36421(15) 0.0463(6) Uani 1 1 d . . . . .
H12 H -0.040094 1.099291 0.329236 0.056 Uiso 1 1 calc R U . . .
C13 C 0.08537(18) 1.2243(5) 0.43446(15) 0.0470(6) Uani 1 1 d . . . . .
H13 H 0.047559 1.355511 0.445276 0.056 Uiso 1 1 calc R U . . .
C14 C 0.19334(17) 1.1868(5) 0.48873(14) 0.0391(5) Uani 1 1 d . . . . .
H14 H 0.229062 1.289823 0.535793 0.047 Uiso 1 1 calc R U . . .
C15 C 0.24544(16) 0.9884(4) 0.46941(13) 0.0314(5) Uani 1 1 d . . . . .
C16 C 0.35568(16) 0.8940(5) 0.51160(13) 0.0297(5) 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 N1 1.8960(19) . ?
Ni1 N1 1.8960(19) 3_666 ?
Ni1 N3 1.8978(16) 3_666 ?
Ni1 N3 1.8978(16) . ?
N1 C1 1.375(3) . ?
N1 C8 1.386(3) . ?
N2 C8 1.320(3) . ?
N2 C9 1.322(3) . ?
N3 C9 1.378(3) . ?
N3 C16 1.373(3) . ?
N4 C1 1.323(3) 3_666 ?
N4 C16 1.316(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C7 C8 1.446(3) . ?
C9 C10 1.451(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 C16 1.453(3) . ?

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
N1 Ni1 N1 180.0 . 3_666 ?
N1 Ni1 N3 89.13(7) . . ?
N1 Ni1 N3 90.87(7) 3_666 . ?
N1 Ni1 N3 90.87(7) . 3_666 ?
N1 Ni1 N3 89.13(7) 3_666 3_666 ?
N3 Ni1 N3 180.00(6) 3_666 . ?
C1 N1 Ni1 126.17(14) . . ?
C1 N1 C8 106.08(17) . . ?
C8 N1 Ni1 127.75(14) . . ?
C8 N2 C9 120.24(18) . . ?
C9 N3 Ni1 127.66(14) . . ?
C9 N3 C16 106.38(17) . . ?
C16 N3 Ni1 125.96(14) . . ?
C16 N4 C1 120.95(18) . 3_666 ?
N1 C1 C2 110.64(18) . . ?
N4 C1 N1 127.81(19) 3_666 . ?
N4 C1 C2 121.56(19) 3_666 . ?
C3 C2 C1 131.5(2) . . ?
C7 C2 C1 106.56(18) . . ?
C7 C2 C3 121.9(2) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.6(2) . . ?
C7 C6 H6 121.2 . . ?
C2 C7 C6 120.6(2) . . ?
C2 C7 C8 106.48(18) . . ?
C6 C7 C8 132.9(2) . . ?
N1 C8 C7 110.24(18) . . ?
N2 C8 N1 127.41(19) . . ?
N2 C8 C7 122.35(19) . . ?
N2 C9 N3 127.80(19) . . ?
N2 C9 C10 121.90(19) . . ?
N3 C9 C10 110.30(19) . . ?
C11 C10 C9 132.4(2) . . ?
C15 C10 C9 106.51(18) . . ?
C15 C10 C11 121.1(2) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 117.0(2) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.7(2) . . ?
C15 C14 H14 121.6 . . ?
C10 C15 C14 122.2(2) . . ?
C10 C15 C16 106.31(18) . . ?
C14 C15 C16 131.5(2) . . ?
N3 C16 C15 110.51(18) . . ?
N4 C16 N3 128.23(19) . . ?
N4 C16 C15 121.25(19) . . ?

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 N1 C1 N4 0.6(3) . . . 3_666 ?
Ni1 N1 C1 C2 -178.98(14) . . . . ?
Ni1 N1 C8 N2 -0.8(3) . . . . ?
Ni1 N1 C8 C7 179.19(13) . . . . ?
Ni1 N3 C9 N2 -1.0(3) . . . . ?
Ni1 N3 C9 C10 179.29(14) . . . . ?
Ni1 N3 C16 N4 0.4(3) . . . . ?
Ni1 N3 C16 C15 -179.38(13) . . . . ?
N1 Ni1 N3 C9 0.36(17) . . . . ?
N1 Ni1 N3 C9 -179.64(17) 3_666 . . . ?
N1 Ni1 N3 C16 179.88(17) . . . . ?
N1 Ni1 N3 C16 -0.12(17) 3_666 . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
N1 C1 C2 C7 -0.5(2) . . . . ?
N2 C9 C10 C11 0.9(4) . . . . ?
N2 C9 C10 C15 -179.43(19) . . . . ?
N3 Ni1 N1 C1 179.78(17) . . . . ?
N3 Ni1 N1 C1 -0.22(17) 3_666 . . . ?
N3 Ni1 N1 C8 0.44(17) . . . . ?
N3 Ni1 N1 C8 -179.56(17) 3_666 . . . ?
N3 C9 C10 C11 -179.4(2) . . . . ?
N3 C9 C10 C15 0.3(2) . . . . ?
N4 C1 C2 C3 -0.3(4) 3_666 . . . ?
N4 C1 C2 C7 179.9(2) 3_666 . . . ?
C1 N1 C8 N2 179.8(2) . . . . ?
C1 N1 C8 C7 -0.3(2) . . . . ?
C1 N4 C16 N3 -0.6(3) 3_666 . . . ?
C1 N4 C16 C15 179.1(2) 3_666 . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C1 C2 C7 C6 179.5(2) . . . . ?
C1 C2 C7 C8 0.3(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C7 C8 N1 -0.1(2) . . . . ?
C2 C7 C8 N2 179.92(19) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C3 C2 C7 C8 -179.5(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C5 C6 C7 C8 178.7(2) . . . . ?
C6 C7 C8 N1 -179.1(2) . . . . ?
C6 C7 C8 N2 0.9(4) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C8 N1 C1 N4 -180.0(2) . . . 3_666 ?
C8 N1 C1 C2 0.5(2) . . . . ?
C8 N2 C9 N3 0.8(3) . . . . ?
C8 N2 C9 C10 -179.60(19) . . . . ?
C9 N2 C8 N1 0.2(3) . . . . ?
C9 N2 C8 C7 -179.80(19) . . . . ?
C9 N3 C16 N4 180.0(2) . . . . ?
C9 N3 C16 C15 0.2(2) . . . . ?
C9 C10 C11 C12 179.3(2) . . . . ?
C9 C10 C15 C14 -179.8(2) . . . . ?
C9 C10 C15 C16 -0.1(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C10 C15 C16 N3 -0.1(2) . . . . ?
C10 C15 C16 N4 -179.8(2) . . . . ?
C11 C10 C15 C14 -0.1(3) . . . . ?
C11 C10 C15 C16 179.6(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C13 C14 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 N3 179.6(2) . . . . ?
C14 C15 C16 N4 -0.1(4) . . . . ?
C15 C10 C11 C12 -0.3(4) . . . . ?
C16 N3 C9 N2 179.4(2) . . . . ?
C16 N3 C9 C10 -0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
