# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_gs-1113
_database_code_depnum_ccdc_archive 'CCDC 2117583'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N8 Ni3 O6, 2[C3H7NO], 2[H2O]'
_chemical_formula_sum            'C42 H44 N10 Ni3 O10'
_chemical_formula_weight         1025.00
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.0738(2)
_cell_length_b                   22.4600(5)
_cell_length_c                   14.5070(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4259.80(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6070
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      74.8870
_cell_measurement_theta_min      3.8950
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.895
_diffrn_reflns_theta_min         3.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  41.00   0.50    1.47    --   39.20 -89.00  -6.00  150
  2  ω   -120.00 -90.00   0.50    5.86    --  -62.00 -89.00-108.00   60
  3  ω   -128.00 -32.00   0.50    5.86    --  -62.00 -48.00 106.00  192
  4  ω     33.00 103.00   0.50    5.86    --  111.82 -89.00-108.00  140
  5  ω     91.00 138.00   0.50    5.86    --  111.82  48.00-105.00   94
  6  ω     80.00 168.00   0.50    5.86    --  111.82  89.00 109.00  176
  7  ω     91.00 151.00   0.50    5.86    --  111.82  89.00   6.00  120
  8  ω     43.00 115.00   0.50    1.47    --   39.20  57.00  60.00  144
  9  ω   -135.00-107.00   0.50    5.86    --  -62.00-111.00  90.00   56
 10  ω    -22.00   3.00   0.50    5.86    --  -62.00  15.00-150.00   50
 11  ω     39.00  65.00   0.50    5.86    --  111.82 -61.00-120.00   52
 12  ω    134.00 166.00   0.50    5.86    --  111.82 111.00 120.00   64
 13  ω     38.00  63.00   0.50    5.86    --  111.82 -61.00 -60.00   50
 14  ω     85.00 131.00   0.50    5.86    --  111.82 111.00 120.00   92
 15  ω     89.00 171.00   0.50    5.86    --  111.82  61.00  90.00  164
 16  ω     91.00 122.00   0.50    5.86    --  111.82 111.00 150.00   62
 17  ω    150.00 175.00   0.50    5.86    --  111.82 111.00 150.00   50
 18  ω     38.00  68.00   0.50    5.86    --  111.82 -61.00 150.00   60
 19  ω     51.00 101.00   0.50    5.86    --  111.82 -77.00 -90.00  100
 20  ω     38.00  63.00   0.50    5.86    --  111.82 -61.00  60.00   50
 21  ω     41.00  66.00   0.50    5.86    --  111.82 -77.00  60.00   50
 22  ω     32.00 107.00   0.50    5.86    --  111.82-111.00-150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0658947500
_diffrn_orient_matrix_UB_12      0.0409038500
_diffrn_orient_matrix_UB_13      -0.0612351000
_diffrn_orient_matrix_UB_21      -0.0837531000
_diffrn_orient_matrix_UB_22      0.0008252000
_diffrn_orient_matrix_UB_23      0.0746701000
_diffrn_orient_matrix_UB_31      0.0501680500
_diffrn_orient_matrix_UB_32      0.0550590500
_diffrn_orient_matrix_UB_33      0.0442762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                3684
_reflns_number_total             4335
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 1401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.284
_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)+(0.1393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.003 and
sigma for terminal atoms of 0.006
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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 0.38371(8) 0.250000 0.0350(4) Uani 1 2 d S TU P . .
Ni2 Ni 0.40883(8) 0.30036(5) -0.02736(6) 0.0379(3) Uani 1 1 d . U . . .
O1 O 0.5017(4) 0.3234(2) -0.1143(3) 0.0423(10) Uani 1 1 d . U . . .
O2 O 0.6011(3) 0.3848(2) 0.1467(3) 0.0399(9) Uani 1 1 d . U . . .
O3 O 0.3168(4) 0.2768(2) 0.0636(3) 0.0406(10) Uani 1 1 d . U . . .
N1 N 0.4801(4) 0.3326(3) 0.0690(3) 0.0347(11) Uani 1 1 d . U . . .
N2 N 0.4354(4) 0.3216(2) 0.1564(3) 0.0336(11) Uani 1 1 d . U . . .
N3 N 0.1727(4) 0.2342(3) 0.3757(3) 0.0380(11) Uani 1 1 d . U . . .
N4 N 0.4110(4) 0.4493(2) 0.1839(3) 0.0372(11) Uani 1 1 d . U . . .
C1 C 0.6164(5) 0.3786(3) -0.0156(4) 0.0421(14) Uani 1 1 d . U . . .
C2 C 0.5818(5) 0.3580(3) -0.1024(4) 0.0420(14) Uani 1 1 d . U . . .
C3 C 0.6356(6) 0.3752(4) -0.1814(5) 0.0497(16) Uani 1 1 d . U . . .
H3 H 0.614236 0.361106 -0.240046 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7194(6) 0.4125(4) -0.1751(6) 0.0589(19) Uani 1 1 d . U . . .
H4 H 0.754109 0.424390 -0.229607 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7540(7) 0.4329(4) -0.0892(6) 0.0585(19) Uani 1 1 d . U . . .
H5 H 0.812345 0.457907 -0.084679 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7013(6) 0.4159(4) -0.0121(5) 0.0503(16) Uani 1 1 d . U . . .
H6 H 0.723551 0.430057 0.046244 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5651(5) 0.3649(3) 0.0715(4) 0.0371(13) Uani 1 1 d . U . . .
C8 C 0.3504(5) 0.2926(3) 0.1445(4) 0.0395(14) Uani 1 1 d . U . . .
C9 C 0.2898(5) 0.2743(3) 0.2255(4) 0.0362(13) Uani 1 1 d . U . . .
C10 C 0.3343(5) 0.2573(3) 0.3088(4) 0.0436(15) Uani 1 1 d . U . . .
H10 H 0.406574 0.258643 0.315354 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2757(5) 0.2387(3) 0.3811(4) 0.0402(14) Uani 1 1 d . U . . .
H11 H 0.308504 0.228512 0.437407 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1304(6) 0.2516(4) 0.2952(5) 0.0543(18) Uani 1 1 d . U . . .
H12 H 0.058000 0.250947 0.289960 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1856(6) 0.2701(4) 0.2212(5) 0.0527(17) Uani 1 1 d . U . . .
H13 H 0.151270 0.280287 0.165617 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4491(5) 0.4956(3) 0.1385(4) 0.0438(14) Uani 1 1 d . U . . .
H14 H 0.521363 0.499058 0.134520 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3908(6) 0.5389(4) 0.0969(5) 0.0519(17) Uani 1 1 d . U . . .
H15 H 0.421832 0.571936 0.067208 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2841(7) 0.5327(4) 0.0995(6) 0.0584(19) Uani 1 1 d . U . . .
H16 H 0.240653 0.560799 0.070092 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2437(6) 0.4834(4) 0.1472(6) 0.0571(19) Uani 1 1 d . U . . .
H17 H 0.171762 0.478227 0.151329 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3071(5) 0.4436(4) 0.1871(5) 0.0470(15) Uani 1 1 d . U . . .
H18 H 0.278424 0.410491 0.218512 0.056 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 O2 1.999(4) . y
Ni1 O2 1.999(4) 3_655 y
Ni1 N2 2.122(5) 3_655 y
Ni1 N2 2.122(5) . y
Ni1 N4 2.107(5) 3_655 y
Ni1 N4 2.107(5) . y
Ni2 O1 1.825(4) . y
Ni2 O3 1.863(4) . y
Ni2 N1 1.829(5) . y
Ni2 N3 1.927(5) 6_554 y
O1 C2 1.316(8) . ?
O2 C7 1.269(7) . ?
O3 C8 1.301(7) . ?
N1 N2 1.417(6) . ?
N1 C7 1.328(8) . ?
N2 C8 1.300(8) . ?
N3 C11 1.353(8) . ?
N3 C12 1.351(9) . ?
N4 C14 1.329(9) . ?
N4 C18 1.364(9) . ?
C1 C2 1.416(9) . ?
C1 C6 1.391(10) . ?
C1 C7 1.464(9) . ?
C2 C3 1.398(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(11) . ?
C6 H6 0.9500 . ?
C8 C9 1.476(8) . ?
C9 C10 1.395(9) . ?
C9 C13 1.368(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.358(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(11) . ?
C18 H18 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
O2 Ni1 O2 178.6(3) . 3_655 y
O2 Ni1 N2 77.97(18) 3_655 3_655 y
O2 Ni1 N2 103.01(19) . 3_655 y
O2 Ni1 N2 103.01(19) 3_655 . y
O2 Ni1 N2 77.97(18) . . y
O2 Ni1 N4 88.10(19) . 3_655 y
O2 Ni1 N4 90.89(19) . . y
O2 Ni1 N4 88.10(19) 3_655 . y
O2 Ni1 N4 90.89(19) 3_655 3_655 y
N2 Ni1 N2 97.8(3) 3_655 . y
N4 Ni1 N2 165.94(18) . 3_655 y
N4 Ni1 N2 87.06(19) . . y
N4 Ni1 N2 87.06(19) 3_655 3_655 y
N4 Ni1 N2 165.95(18) 3_655 . y
N4 Ni1 N4 91.4(3) 3_655 . y
O1 Ni2 O3 178.5(2) . . y
O1 Ni2 N1 94.4(2) . . y
O1 Ni2 N3 88.7(2) . 6_554 y
O3 Ni2 N3 92.6(2) . 6_554 y
N1 Ni2 O3 84.2(2) . . y
N1 Ni2 N3 176.8(2) . 6_554 y
C2 O1 Ni2 127.4(4) . . ?
C7 O2 Ni1 113.2(4) . . ?
C8 O3 Ni2 110.1(4) . . ?
N2 N1 Ni2 113.9(4) . . ?
C7 N1 Ni2 131.5(4) . . ?
C7 N1 N2 114.6(5) . . ?
N1 N2 Ni1 107.1(4) . . ?
C8 N2 Ni1 139.0(4) . . ?
C8 N2 N1 108.7(4) . . ?
C11 N3 Ni2 122.6(4) . 6 ?
C12 N3 Ni2 121.5(5) . 6 ?
C12 N3 C11 115.8(5) . . ?
C14 N4 Ni1 124.4(5) . . ?
C14 N4 C18 117.6(6) . . ?
C18 N4 Ni1 118.0(5) . . ?
C2 C1 C7 123.6(6) . . ?
C6 C1 C2 119.0(6) . . ?
C6 C1 C7 117.4(6) . . ?
O1 C2 C1 124.3(6) . . ?
O1 C2 C3 117.2(6) . . ?
C3 C2 C1 118.5(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(7) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.7(7) . . ?
C5 C6 H6 118.7 . . ?
O2 C7 N1 121.8(6) . . ?
O2 C7 C1 119.8(6) . . ?
N1 C7 C1 118.3(5) . . ?
O3 C8 C9 117.4(5) . . ?
N2 C8 O3 123.0(5) . . ?
N2 C8 C9 119.5(5) . . ?
C10 C9 C8 122.9(6) . . ?
C13 C9 C8 121.1(6) . . ?
C13 C9 C10 115.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.5 . . ?
N3 C11 C10 122.5(6) . . ?
N3 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C13 123.7(7) . . ?
C13 C12 H12 118.1 . . ?
C9 C13 H13 119.6 . . ?
C12 C13 C9 120.9(7) . . ?
C12 C13 H13 119.6 . . ?
N4 C14 H14 117.9 . . ?
N4 C14 C15 124.3(7) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.1(8) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.6(7) . . ?
C17 C16 H16 121.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 H17 120.0 . . ?
N4 C18 H18 118.8 . . ?
C17 C18 N4 122.4(8) . . ?
C17 C18 H18 118.8 . . ?

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 O2 C7 N1 -16.8(8) . . . . ?
Ni1 O2 C7 C1 161.8(5) . . . . ?
Ni1 N2 C8 O3 150.4(6) . . . . ?
Ni1 N2 C8 C9 -32.0(11) . . . . ?
Ni1 N4 C14 C15 -178.8(6) . . . . ?
Ni1 N4 C18 C17 179.7(6) . . . . ?
Ni2 O1 C2 C1 7.2(10) . . . . ?
Ni2 O1 C2 C3 -172.8(6) . . . . ?
Ni2 O3 C8 N2 1.3(9) . . . . ?
Ni2 O3 C8 C9 -176.4(5) . . . . ?
Ni2 N1 N2 Ni1 -162.3(3) . . . . ?
Ni2 N1 N2 C8 -2.7(7) . . . . ?
Ni2 N1 C7 O2 177.8(5) . . . . ?
Ni2 N1 C7 C1 -0.9(10) . . . . ?
Ni2 N3 C11 C10 172.9(6) 6 . . . ?
Ni2 N3 C12 C13 -172.6(7) 6 . . . ?
O1 Ni2 N1 N2 -176.6(5) . . . . ?
O1 Ni2 N1 C7 4.4(6) . . . . ?
O1 C2 C3 C4 178.7(8) . . . . ?
O3 Ni2 N1 N2 2.8(4) . . . . ?
O3 Ni2 N1 C7 -176.3(6) . . . . ?
O3 C8 C9 C10 143.2(7) . . . . ?
O3 C8 C9 C13 -33.3(11) . . . . ?
N1 Ni2 O1 C2 -7.4(6) . . . . ?
N1 Ni2 O3 C8 -2.2(5) . . . . ?
N1 N2 C8 O3 0.9(9) . . . . ?
N1 N2 C8 C9 178.5(6) . . . . ?
N2 N1 C7 O2 -1.2(9) . . . . ?
N2 N1 C7 C1 -179.9(6) . . . . ?
N2 C8 C9 C10 -34.5(11) . . . . ?
N2 C8 C9 C13 149.0(8) . . . . ?
N3 Ni2 O1 C2 171.9(6) 6_554 . . . ?
N3 Ni2 O3 C8 178.5(5) 6_554 . . . ?
N3 C12 C13 C9 -2.5(15) . . . . ?
N4 C14 C15 C16 -2.4(12) . . . . ?
C1 C2 C3 C4 -1.3(13) . . . . ?
C2 C1 C6 C5 -1.0(13) . . . . ?
C2 C1 C7 O2 179.7(7) . . . . ?
C2 C1 C7 N1 -1.6(11) . . . . ?
C2 C3 C4 C5 1.4(14) . . . . ?
C3 C4 C5 C6 -1.2(15) . . . . ?
C4 C5 C6 C1 1.0(14) . . . . ?
C6 C1 C2 O1 -178.9(7) . . . . ?
C6 C1 C2 C3 1.1(11) . . . . ?
C6 C1 C7 O2 -3.0(10) . . . . ?
C6 C1 C7 N1 175.7(7) . . . . ?
C7 N1 N2 Ni1 16.9(6) . . . . ?
C7 N1 N2 C8 176.5(6) . . . . ?
C7 C1 C2 O1 -1.7(12) . . . . ?
C7 C1 C2 C3 178.3(7) . . . . ?
C7 C1 C6 C5 -178.4(8) . . . . ?
C8 C9 C10 C11 -177.7(7) . . . . ?
C8 C9 C13 C12 178.1(8) . . . . ?
C9 C10 C11 N3 1.8(12) . . . . ?
C10 C9 C13 C12 1.4(13) . . . . ?
C11 N3 C12 C13 3.1(13) . . . . ?
C12 N3 C11 C10 -2.7(11) . . . . ?
C13 C9 C10 C11 -1.0(11) . . . . ?
C14 N4 C18 C17 -0.9(11) . . . . ?
C14 C15 C16 C17 1.9(12) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C16 C17 C18 N4 0.6(12) . . . . ?
C18 N4 C14 C15 1.9(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 432 electrons were 
found in a volume of 1342Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[C3H7NO], 2[H2O] per Formula Unit 
which account for 400 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.449 670.9 215.9 '4 DMF,4 water'
2 0.500 0.000 -0.888 670.9 215.9 '4 DMF,4 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.469
_oxdiff_exptl_absorpt_empirical_full_min 0.313
####################################################################### 
# 
# 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_XWL2-GS-02-42-300K
_database_code_depnum_ccdc_archive 'CCDC 2117582'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;UCL
Belgium
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H56 N14 Ni3 O6'
_chemical_formula_sum            'C66 H56 N14 Ni3 O6'
_chemical_formula_weight         1317.37
_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'
Ni Ni 0.3393 1.1124 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8672(5)
_cell_length_b                   16.8982(4)
_cell_length_c                   20.9189(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.260(3)
_cell_angle_gamma                90
_cell_volume                     6194.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3900
_cell_measurement_theta_min      2.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       red
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5493
_reflns_number_total             6830
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.4187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 0.11517(2) 0.2500 0.03558(9) Uani 1 2 d S T P . .
Ni2 Ni 0.23574(2) 0.08369(2) 0.15073(2) 0.03690(8) Uani 1 1 d . . . . .
O1 O 0.30572(6) 0.09296(6) 0.08506(5) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.42099(6) 0.11294(7) 0.30560(5) 0.0436(3) Uani 1 1 d . . . . .
O3 O 0.18096(7) 0.07574(7) 0.22428(6) 0.0488(3) Uani 1 1 d . . . . .
N1 N 0.52197(12) 0.15118(14) -0.02133(10) 0.0753(6) Uani 1 1 d . . . . .
N2 N 0.39770(7) 0.11073(8) 0.17814(6) 0.0333(3) Uani 1 1 d . . . . .
N3 N 0.33620(7) 0.09442(7) 0.20981(6) 0.0330(3) Uani 1 1 d . . . . .
N4 N 0.5000 0.24441(12) 0.2500 0.0422(5) Uani 1 2 d S T P . .
N5 N 0.5000 -0.01258(12) 0.2500 0.0438(5) Uani 1 2 d S T P . .
N6 N 0.22413(8) 0.21301(8) 0.14702(7) 0.0448(4) Uani 1 1 d . . . . .
N7 N 0.24012(9) -0.04426(9) 0.14097(7) 0.0462(4) Uani 1 1 d . . . . .
N8 N 0.13403(9) 0.08345(9) 0.08049(8) 0.0494(4) Uani 1 1 d . . . . .
C1 C 0.42894(10) 0.12373(10) 0.07057(8) 0.0389(4) Uani 1 1 d . . . . .
C2 C 0.42207(15) 0.07947(14) 0.01422(11) 0.0734(7) Uani 1 1 d . . . . .
H2 H 0.3857 0.0395 0.0053 0.088 Uiso 1 1 calc R U . . .
C3 C 0.46962(19) 0.09511(18) -0.02858(13) 0.0958(9) Uani 1 1 d . . . . .
H3 H 0.4645 0.0636 -0.0656 0.115 Uiso 1 1 calc R U . . .
C4 C 0.52797(12) 0.19241(13) 0.03238(11) 0.0620(6) Uani 1 1 d . . . . .
H4 H 0.5648 0.2321 0.0396 0.074 Uiso 1 1 calc R U . . .
C5 C 0.48410(11) 0.18172(11) 0.07901(9) 0.0494(4) Uani 1 1 d . . . . .
H5 H 0.4917 0.2135 0.1160 0.059 Uiso 1 1 calc R U . . .
C6 C 0.37433(9) 0.10867(9) 0.11431(8) 0.0335(3) Uani 1 1 d . . . . .
C7 C 0.35353(9) 0.09818(9) 0.27388(8) 0.0333(3) Uani 1 1 d . . . . .
C8 C 0.29269(9) 0.08613(8) 0.31222(8) 0.0349(4) Uani 1 1 d . . . . .
C9 C 0.21270(10) 0.07757(9) 0.28614(9) 0.0399(4) Uani 1 1 d . . . . .
C10 C 0.16436(12) 0.07193(11) 0.33215(11) 0.0542(5) Uani 1 1 d . . . . .
H10 H 0.1120 0.0675 0.3168 0.065 Uiso 1 1 calc R U . . .
C11 C 0.19114(13) 0.07272(12) 0.39836(11) 0.0587(5) Uani 1 1 d . . . . .
H11 H 0.1570 0.0693 0.4266 0.070 Uiso 1 1 calc R U . . .
C12 C 0.26845(12) 0.07857(11) 0.42317(10) 0.0522(5) Uani 1 1 d . . . . .
H12 H 0.2871 0.0779 0.4679 0.063 Uiso 1 1 calc R U . . .
C13 C 0.31713(11) 0.08534(9) 0.38024(8) 0.0411(4) Uani 1 1 d . . . . .
H13 H 0.3691 0.0896 0.3971 0.049 Uiso 1 1 calc R U . . .
C14 C 0.43646(11) 0.28613(11) 0.22914(10) 0.0538(5) Uani 1 1 d . . . . .
H14 H 0.3913 0.2586 0.2146 0.065 Uiso 1 1 calc R U . . .
C15 C 0.43397(13) 0.36705(13) 0.22794(12) 0.0695(6) Uani 1 1 d . . . . .
H15 H 0.3883 0.3934 0.2125 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5000 0.40879(18) 0.2500 0.0764(10) Uani 1 2 d S T P . .
H16 H 0.5000 0.4638 0.2500 0.092 Uiso 1 2 calc R U P . .
C17 C 0.50331(14) -0.05381(13) 0.19689(10) 0.0625(6) Uani 1 1 d . . . . .
H17 H 0.5060 -0.0263 0.1589 0.075 Uiso 1 1 calc R U . . .
C18 C 0.50299(17) -0.13486(14) 0.19471(12) 0.0798(7) Uani 1 1 d . . . . .
H18 H 0.5048 -0.1612 0.1560 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5000 -0.1763(2) 0.2500 0.0808(10) Uani 1 2 d S T P . .
H19 H 0.5000 -0.2313 0.2500 0.097 Uiso 1 2 calc R U P . .
C20 C 0.23385(14) 0.25294(12) 0.09465(11) 0.0675(6) Uani 1 1 d . . . . .
H20 H 0.2438 0.2245 0.0592 0.081 Uiso 1 1 calc R U . . .
C21 C 0.23005(17) 0.33371(13) 0.08994(15) 0.0890(9) Uani 1 1 d . . . . .
H21 H 0.2366 0.3592 0.0520 0.107 Uiso 1 1 calc R U . . .
C22 C 0.21648(16) 0.37603(13) 0.14183(15) 0.0819(8) Uani 1 1 d . . . . .
H22 H 0.2146 0.4310 0.1403 0.098 Uiso 1 1 calc R U . . .
C23 C 0.20565(14) 0.33661(13) 0.19610(12) 0.0729(7) Uani 1 1 d . . . . .
H23 H 0.1956 0.3641 0.2320 0.087 Uiso 1 1 calc R U . . .
C24 C 0.20990(12) 0.25499(12) 0.19668(10) 0.0589(5) Uani 1 1 d . . . . .
H24 H 0.2024 0.2282 0.2338 0.071 Uiso 1 1 calc R U . . .
C25 C 0.18291(12) -0.08960(11) 0.15166(10) 0.0576(5) Uani 1 1 d . . . . .
H25 H 0.1422 -0.0657 0.1659 0.069 Uiso 1 1 calc R U . . .
C26 C 0.18128(15) -0.17057(13) 0.14257(12) 0.0729(7) Uani 1 1 d . . . . .
H26 H 0.1403 -0.2002 0.1508 0.087 Uiso 1 1 calc R U . . .
C27 C 0.24030(17) -0.20662(13) 0.12142(13) 0.0810(8) Uani 1 1 d . . . . .
H27 H 0.2402 -0.2610 0.1146 0.097 Uiso 1 1 calc R U . . .
C28 C 0.29970(17) -0.16085(13) 0.11041(13) 0.0812(7) Uani 1 1 d . . . . .
H28 H 0.3409 -0.1836 0.0962 0.097 Uiso 1 1 calc R U . . .
C29 C 0.29729(14) -0.08069(11) 0.12080(12) 0.0637(6) Uani 1 1 d . . . . .
H29 H 0.3380 -0.0501 0.1133 0.076 Uiso 1 1 calc R U . . .
C30 C 0.13504(13) 0.06853(12) 0.01840(11) 0.0641(6) Uani 1 1 d . . . . .
H30 H 0.1801 0.0502 0.0076 0.077 Uiso 1 1 calc R U . . .
C31 C 0.07238(19) 0.07898(16) -0.03082(14) 0.0932(9) Uani 1 1 d . . . . .
H31 H 0.0749 0.0681 -0.0739 0.112 Uiso 1 1 calc R U . . .
C32 C 0.00635(18) 0.10580(18) -0.01452(19) 0.1080(13) Uani 1 1 d . . . . .
H32 H -0.0370 0.1132 -0.0467 0.130 Uiso 1 1 calc R U . . .
C33 C 0.00434(14) 0.12176(17) 0.04933(18) 0.0961(10) Uani 1 1 d . . . . .
H33 H -0.0400 0.1403 0.0612 0.115 Uiso 1 1 calc R U . . .
C34 C 0.06960(12) 0.10967(13) 0.09535(13) 0.0681(6) Uani 1 1 d . . . . .
H34 H 0.0685 0.1203 0.1388 0.082 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 O2 1.9971(12) . ?
Ni1 O2 1.9971(12) 2_655 ?
Ni1 N2 2.1291(12) . ?
Ni1 N2 2.1291(12) 2_655 ?
Ni1 N4 2.184(2) . ?
Ni1 N5 2.159(2) . ?
Ni2 O1 2.0361(12) . ?
Ni2 O3 1.9829(13) . ?
Ni2 N3 1.9788(13) . ?
Ni2 N6 2.1950(14) . ?
Ni2 N7 2.1747(15) . ?
Ni2 N8 2.1020(15) . ?
O1 C6 1.2863(19) . ?
O2 C7 1.2818(19) . ?
O3 C9 1.308(2) . ?
N1 C3 1.319(3) . ?
N1 C4 1.309(3) . ?
N2 N3 1.4165(19) . ?
N2 C6 1.319(2) . ?
N3 C7 1.317(2) . ?
N4 C14 1.335(2) 2_655 ?
N4 C14 1.335(2) . ?
N5 C17 1.322(2) . ?
N5 C17 1.323(2) 2_655 ?
N6 C20 1.327(3) . ?
N6 C24 1.323(2) . ?
N7 C25 1.331(2) . ?
N7 C29 1.330(3) . ?
N8 C30 1.327(3) . ?
N8 C34 1.326(3) . ?
C1 C2 1.381(3) . ?
C1 C5 1.376(2) . ?
C1 C6 1.484(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.486(2) . ?
C8 C9 1.434(2) . ?
C8 C13 1.405(2) . ?
C9 C10 1.416(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.368(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 C15 1.375(3) 2_655 ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(3) . ?
C19 C18 1.362(3) 2_655 ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.361(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(3) . ?
C34 H34 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
O2 Ni1 O2 177.84(7) . 2_655 ?
O2 Ni1 N2 101.25(5) 2_655 . ?
O2 Ni1 N2 78.67(5) 2_655 2_655 ?
O2 Ni1 N2 78.67(5) . . ?
O2 Ni1 N2 101.26(5) . 2_655 ?
O2 Ni1 N4 91.08(4) 2_655 . ?
O2 Ni1 N4 91.08(4) . . ?
O2 Ni1 N5 88.92(4) 2_655 . ?
O2 Ni1 N5 88.92(4) . . ?
N2 Ni1 N2 175.96(7) 2_655 . ?
N2 Ni1 N4 92.02(3) . . ?
N2 Ni1 N4 92.02(3) 2_655 . ?
N2 Ni1 N5 87.98(3) . . ?
N2 Ni1 N5 87.98(3) 2_655 . ?
N5 Ni1 N4 180.0 . . ?
O1 Ni2 N6 88.04(5) . . ?
O1 Ni2 N7 88.57(5) . . ?
O1 Ni2 N8 95.14(6) . . ?
O3 Ni2 O1 171.87(5) . . ?
O3 Ni2 N6 92.14(5) . . ?
O3 Ni2 N7 92.16(6) . . ?
O3 Ni2 N8 92.97(6) . . ?
N3 Ni2 O1 79.21(5) . . ?
N3 Ni2 O3 92.67(5) . . ?
N3 Ni2 N6 89.94(5) . . ?
N3 Ni2 N7 96.02(5) . . ?
N3 Ni2 N8 172.61(6) . . ?
N7 Ni2 N6 172.48(5) . . ?
N8 Ni2 N6 85.09(5) . . ?
N8 Ni2 N7 88.54(5) . . ?
C6 O1 Ni2 110.41(10) . . ?
C7 O2 Ni1 113.73(10) . . ?
C9 O3 Ni2 125.57(11) . . ?
C4 N1 C3 114.8(2) . . ?
N3 N2 Ni1 108.31(9) . . ?
C6 N2 Ni1 140.70(11) . . ?
C6 N2 N3 110.31(12) . . ?
N2 N3 Ni2 114.68(10) . . ?
C7 N3 Ni2 130.13(11) . . ?
C7 N3 N2 114.64(13) . . ?
C14 N4 Ni1 121.87(11) 2_655 . ?
C14 N4 Ni1 121.87(11) . . ?
C14 N4 C14 116.3(2) 2_655 . ?
C17 N5 Ni1 121.79(12) . . ?
C17 N5 Ni1 121.79(12) 2_655 . ?
C17 N5 C17 116.4(2) . 2_655 ?
C20 N6 Ni2 120.59(13) . . ?
C24 N6 Ni2 122.50(13) . . ?
C24 N6 C20 116.87(18) . . ?
C25 N7 Ni2 120.91(14) . . ?
C29 N7 Ni2 122.27(13) . . ?
C29 N7 C25 116.72(18) . . ?
C30 N8 Ni2 120.63(14) . . ?
C34 N8 Ni2 120.48(15) . . ?
C34 N8 C30 118.12(18) . . ?
C2 C1 C6 118.28(16) . . ?
C5 C1 C2 115.92(18) . . ?
C5 C1 C6 125.69(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
N1 C3 C2 125.3(2) . . ?
N1 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
N1 C4 H4 117.4 . . ?
N1 C4 C5 125.1(2) . . ?
C5 C4 H4 117.4 . . ?
C1 C5 C4 119.65(18) . . ?
C1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O1 C6 N2 124.80(15) . . ?
O1 C6 C1 114.98(14) . . ?
N2 C6 C1 120.21(14) . . ?
O2 C7 N3 123.14(15) . . ?
O2 C7 C8 117.42(14) . . ?
N3 C7 C8 119.43(14) . . ?
C9 C8 C7 126.04(15) . . ?
C13 C8 C7 115.64(15) . . ?
C13 C8 C9 118.30(15) . . ?
O3 C9 C8 125.89(16) . . ?
O3 C9 C10 117.82(16) . . ?
C10 C9 C8 116.28(16) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.07(19) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.36(19) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.40(18) . . ?
C13 C12 H12 120.8 . . ?
C8 C13 H13 118.2 . . ?
C12 C13 C8 123.54(17) . . ?
C12 C13 H13 118.2 . . ?
N4 C14 H14 118.1 . . ?
N4 C14 C15 123.80(19) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C15 118.3(3) 2_655 . ?
C15 C16 H16 120.9 2_655 . ?
C15 C16 H16 120.9 . . ?
N5 C17 H17 118.2 . . ?
N5 C17 C18 123.6(2) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C18 118.2(3) . 2_655 ?
C18 C19 H19 120.9 2_655 . ?
C18 C19 H19 120.9 . . ?
N6 C20 H20 118.2 . . ?
N6 C20 C21 123.6(2) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
N6 C24 C23 123.2(2) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N7 C25 H25 118.5 . . ?
N7 C25 C26 122.9(2) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(2) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
N7 C29 C28 123.8(2) . . ?
N7 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
N8 C30 H30 118.5 . . ?
N8 C30 C31 122.9(3) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.3(3) . . ?
C34 C33 H33 120.9 . . ?
N8 C34 C33 122.8(3) . . ?
N8 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?

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 O2 C7 N3 -7.85(19) . . . . ?
Ni1 O2 C7 C8 173.08(10) . . . . ?
Ni1 N2 N3 Ni2 -177.75(5) . . . . ?
Ni1 N2 N3 C7 9.94(15) . . . . ?
Ni1 N2 C6 O1 167.87(12) . . . . ?
Ni1 N2 C6 C1 -11.0(2) . . . . ?
Ni1 N4 C14 C15 -179.61(17) . . . . ?
Ni1 N5 C17 C18 -179.61(19) . . . . ?
Ni2 O1 C6 N2 6.22(18) . . . . ?
Ni2 O1 C6 C1 -174.85(10) . . . . ?
Ni2 O3 C9 C8 0.4(2) . . . . ?
Ni2 O3 C9 C10 179.32(12) . . . . ?
Ni2 N3 C7 O2 -172.94(11) . . . . ?
Ni2 N3 C7 C8 6.1(2) . . . . ?
Ni2 N6 C20 C21 -177.7(2) . . . . ?
Ni2 N6 C24 C23 177.16(16) . . . . ?
Ni2 N7 C25 C26 176.32(16) . . . . ?
Ni2 N7 C29 C28 -176.01(19) . . . . ?
Ni2 N8 C30 C31 -170.13(18) . . . . ?
Ni2 N8 C34 C33 170.17(19) . . . . ?
O2 C7 C8 C9 172.84(14) . . . . ?
O2 C7 C8 C13 -5.4(2) . . . . ?
O3 C9 C10 C11 179.60(17) . . . . ?
N1 C4 C5 C1 0.1(3) . . . . ?
N2 N3 C7 O2 -2.1(2) . . . . ?
N2 N3 C7 C8 176.97(12) . . . . ?
N3 N2 C6 O1 -0.9(2) . . . . ?
N3 N2 C6 C1 -179.80(13) . . . . ?
N3 C7 C8 C9 -6.3(2) . . . . ?
N3 C7 C8 C13 175.50(13) . . . . ?
N4 C14 C15 C16 -0.8(3) . . . . ?
N5 C17 C18 C19 -0.8(4) . . . . ?
N6 C20 C21 C22 0.8(4) . . . . ?
N7 C25 C26 C27 -0.3(3) . . . . ?
N8 C30 C31 C32 -0.1(4) . . . . ?
C1 C2 C3 N1 -1.4(5) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C2 C1 C6 O1 -37.3(2) . . . . ?
C2 C1 C6 N2 141.73(19) . . . . ?
C3 N1 C4 C5 -0.9(4) . . . . ?
C4 N1 C3 C2 1.5(5) . . . . ?
C5 C1 C2 C3 0.4(3) . . . . ?
C5 C1 C6 O1 138.75(17) . . . . ?
C5 C1 C6 N2 -42.3(2) . . . . ?
C6 N2 N3 Ni2 -5.20(15) . . . . ?
C6 N2 N3 C7 -177.52(13) . . . . ?
C6 C1 C2 C3 176.8(2) . . . . ?
C6 C1 C5 C4 -175.92(17) . . . . ?
C7 C8 C9 O3 3.0(3) . . . . ?
C7 C8 C9 C10 -175.91(14) . . . . ?
C7 C8 C13 C12 176.90(15) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C13 C8 C9 O3 -178.76(14) . . . . ?
C13 C8 C9 C10 2.3(2) . . . . ?
C14 N4 C14 C15 0.39(17) 2_655 . . . ?
C14 C15 C16 C15 0.36(16) . . . 2_655 ?
C17 N5 C17 C18 0.39(19) 2_655 . . . ?
C17 C18 C19 C18 0.36(17) . . . 2_655 ?
C20 N6 C24 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 N6 0.1(4) . . . . ?
C24 N6 C20 C21 0.1(3) . . . . ?
C25 N7 C29 C28 0.4(3) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 N7 -0.2(4) . . . . ?
C29 N7 C25 C26 -0.1(3) . . . . ?
C30 N8 C34 C33 0.1(3) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 N8 0.1(4) . . . . ?
C34 N8 C30 C31 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
