# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2097257'
loop_
_audit_author_name
_audit_author_address
'Liming Fan'
;North University of China
China
;
_audit_update_record             
;
2021-07-18 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 N14 Ni1'
_chemical_formula_sum            'C54 H42 N14 Ni'
_chemical_formula_weight         945.72
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.0135(6)
_cell_length_b                   16.0135(6)
_cell_length_c                   26.0061(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5775.3(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2626
_cell_measurement_temperature    297
_cell_measurement_theta_max      61.1700
_cell_measurement_theta_min      4.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        61.124
_diffrn_reflns_theta_max         61.124
_diffrn_reflns_theta_min         4.662
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4635   57.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00   84.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  115.00  157.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   91.00  117.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000   61.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  148.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  111.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   53.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00   46.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000    0.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00   68.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  106.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -77.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   70.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -45.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   17.00   51.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -30.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   26.00   80.00   1.0000    2.2000
omega____ theta____ kappa____ phi______ frames
    -       86.5000  -94.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega  -90.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -35.4635  125.0000 -120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0108193000
_diffrn_orient_matrix_UB_12      -0.0792325000
_diffrn_orient_matrix_UB_13      0.0275696000
_diffrn_orient_matrix_UB_21      -0.0514103000
_diffrn_orient_matrix_UB_22      -0.0694041000
_diffrn_orient_matrix_UB_23      -0.0450789000
_diffrn_orient_matrix_UB_31      0.0978993000
_diffrn_orient_matrix_UB_32      0.0353561000
_diffrn_orient_matrix_UB_33      -0.0267294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1740
_reflns_number_total             1968
_reflns_odcompleteness_completeness 86.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.144
_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)+(0.0934P)²+7.8244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1760
_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:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9)
;
_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 1.000000 1.000000 0.500000 0.0390(3) Uani 1 6 d S T P . .
N1 N 0.73579(14) 0.90756(15) 0.41895(8) 0.0507(6) Uani 1 1 d . . . . .
N2 N 0.333333 0.666667 0.40127(17) 0.0529(10) Uani 1 3 d S T P . .
N3 N 0.88135(14) 0.97515(14) 0.45268(8) 0.0446(5) Uani 1 1 d . . . . .
C1 C 0.79195(17) 0.90499(18) 0.45619(10) 0.0499(6) Uani 1 1 d . . . . .
H1 H 0.769856 0.858326 0.481865 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5885(2) 0.7559(2) 0.43612(17) 0.0872(12) Uani 1 1 d . . . . .
H2 H 0.624470 0.734334 0.454006 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7951(2) 0.9842(3) 0.38902(16) 0.0986(15) Uani 1 1 d . . . . .
H3 H 0.778204 1.004076 0.359114 0.118 Uiso 1 1 calc R U . . .
C4 C 0.43535(17) 0.72573(17) 0.40496(10) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.8825(2) 1.0256(3) 0.41095(14) 0.0859(12) Uani 1 1 d . . . . .
H5 H 0.936332 1.081263 0.399050 0.103 Uiso 1 1 calc R U . . .
C6 C 0.63413(17) 0.84442(18) 0.41292(10) 0.0508(7) Uani 1 1 d . . . . .
C7 C 0.4903(2) 0.6986(2) 0.43318(16) 0.0832(11) Uani 1 1 d . . . . .
H7 H 0.460187 0.640198 0.450705 0.100 Uiso 1 1 calc R U . . .
C8 C 0.4830(2) 0.8120(2) 0.37880(13) 0.0637(8) Uani 1 1 d . . . . .
H8 H 0.447987 0.830698 0.357977 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5813(2) 0.8711(2) 0.38282(12) 0.0642(8) Uani 1 1 d . . . . .
H9 H 0.611910 0.929275 0.365047 0.077 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 N3 2.1276(19) . ?
Ni1 N3 2.1276(19) 2_765 ?
Ni1 N3 2.128(2) 3_675 ?
Ni1 N3 2.1276(19) 11_566 ?
Ni1 N3 2.128(2) 10_776 ?
Ni1 N3 2.128(2) 12_656 ?
N1 C1 1.336(3) . ?
N1 C3 1.360(4) . ?
N1 C6 1.432(3) . ?
N2 C4 1.424(2) . ?
N2 C4 1.424(2) 3_565 ?
N2 C4 1.424(2) 2_665 ?
N3 C1 1.308(3) . ?
N3 C5 1.348(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C6 1.368(4) . ?
C2 C7 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.341(5) . ?
C4 C7 1.372(4) . ?
C4 C8 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.368(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 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
N3 Ni1 N3 180.0 . 10_776 ?
N3 Ni1 N3 89.89(8) . 3_675 ?
N3 Ni1 N3 89.89(8) . 2_765 ?
N3 Ni1 N3 90.11(8) 10_776 2_765 ?
N3 Ni1 N3 89.89(8) 10_776 11_566 ?
N3 Ni1 N3 89.89(8) 10_776 12_656 ?
N3 Ni1 N3 89.89(8) 11_566 12_656 ?
N3 Ni1 N3 90.11(8) 2_765 12_656 ?
N3 Ni1 N3 90.11(8) 10_776 3_675 ?
N3 Ni1 N3 180.00(9) 11_566 2_765 ?
N3 Ni1 N3 89.89(8) 2_765 3_675 ?
N3 Ni1 N3 90.11(8) . 12_656 ?
N3 Ni1 N3 90.11(8) 11_566 3_675 ?
N3 Ni1 N3 90.11(8) . 11_566 ?
N3 Ni1 N3 180.0 12_656 3_675 ?
C1 N1 C3 105.4(2) . . ?
C1 N1 C6 127.1(2) . . ?
C3 N1 C6 127.5(2) . . ?
C4 N2 C4 119.55(5) 2_665 . ?
C4 N2 C4 119.55(5) . 3_565 ?
C4 N2 C4 119.55(5) 2_665 3_565 ?
C1 N3 Ni1 127.71(17) . . ?
C1 N3 C5 104.6(2) . . ?
C5 N3 Ni1 127.62(18) . . ?
N1 C1 H1 123.6 . . ?
N3 C1 N1 112.8(2) . . ?
N3 C1 H1 123.6 . . ?
C6 C2 H2 119.8 . . ?
C6 C2 C7 120.5(3) . . ?
C7 C2 H2 119.8 . . ?
N1 C3 H3 126.6 . . ?
C5 C3 N1 106.7(3) . . ?
C5 C3 H3 126.6 . . ?
C7 C4 N2 122.0(2) . . ?
C7 C4 C8 117.4(2) . . ?
C8 C4 N2 120.6(2) . . ?
N3 C5 H5 124.8 . . ?
C3 C5 N3 110.4(3) . . ?
C3 C5 H5 124.8 . . ?
C2 C6 N1 120.8(2) . . ?
C9 C6 N1 120.3(2) . . ?
C9 C6 C2 118.9(3) . . ?
C2 C7 H7 119.3 . . ?
C4 C7 C2 121.4(3) . . ?
C4 C7 H7 119.3 . . ?
C4 C8 H8 119.3 . . ?
C4 C8 C9 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C6 C9 C8 120.1(3) . . ?
C6 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 C1 N1 -177.08(16) . . . . ?
Ni1 N3 C5 C3 175.5(3) . . . . ?
N1 C3 C5 N3 2.6(5) . . . . ?
N1 C6 C9 C8 -177.3(3) . . . . ?
N2 C4 C7 C2 179.5(4) . . . . ?
N2 C4 C8 C9 178.5(3) . . . . ?
C1 N1 C3 C5 -2.3(5) . . . . ?
C1 N1 C6 C2 -20.5(5) . . . . ?
C1 N1 C6 C9 160.9(3) . . . . ?
C1 N3 C5 C3 -1.7(5) . . . . ?
C2 C6 C9 C8 4.1(5) . . . . ?
C3 N1 C1 N3 1.4(4) . . . . ?
C3 N1 C6 C2 161.5(4) . . . . ?
C3 N1 C6 C9 -17.1(5) . . . . ?
C4 N2 C4 C7 -29.5(6) 3_565 . . . ?
C4 N2 C4 C7 137.2(3) 2_665 . . . ?
C4 N2 C4 C8 -44.6(6) 2_665 . . . ?
C4 N2 C4 C8 148.7(3) 3_565 . . . ?
C4 C8 C9 C6 0.6(5) . . . . ?
C5 N3 C1 N1 0.2(3) . . . . ?
C6 N1 C1 N3 -177.0(2) . . . . ?
C6 N1 C3 C5 176.0(3) . . . . ?
C6 C2 C7 C4 3.4(7) . . . . ?
C7 C2 C6 N1 175.4(4) . . . . ?
C7 C2 C6 C9 -6.0(6) . . . . ?
C7 C4 C8 C9 -3.2(5) . . . . ?
C8 C4 C7 C2 1.2(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 -0.017 0.000 2987 668 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
