# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_Ni_complex
_audit_block_doi                 10.5517/ccdc.csd.cc2jxdql
_database_code_depnum_ccdc_archive 'CCDC 2351000'
loop_
_audit_author_name
_audit_author_address
'Jian Luan'
;Northeastern University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H54 N8 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C50 H58 N8 Ni O12'
_chemical_formula_weight         1021.75
_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'
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      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                   10.1444(4)
_cell_length_b                   11.2352(4)
_cell_length_c                   11.9339(4)
_cell_angle_alpha                78.7920(10)
_cell_angle_beta                 74.3180(10)
_cell_angle_gamma                71.4360(10)
_cell_volume                     1232.62(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.638
_cell_measurement_theta_min      2.173
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.9296.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.707
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                6042
_reflns_number_total             7624
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.027
_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)+(0.0472P)²+0.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C12(H12)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C2(H2), C4(H4A), C5(H5), C15(H15), C16(H16), C18(H18),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.5000 0.02150(7) Uani 1 2 d S T P . .
O1 O 0.36254(12) 0.40458(11) 0.48977(9) 0.0315(2) Uani 1 1 d . . . . .
O1W O 0.66023(11) 0.40042(10) 0.37422(9) 0.0295(2) Uani 1 1 d . . . . .
H1WA H 0.6480 0.3461 0.3403 0.035 Uiso 1 1 d R . . . .
H1WB H 0.7273 0.4282 0.3292 0.035 Uiso 1 1 d R . . . .
O2 O 0.46604(13) 0.30421(13) 0.33026(12) 0.0425(3) Uani 1 1 d . . . . .
O3 O 0.82871(15) -0.01918(12) 0.87428(11) 0.0445(3) Uani 1 1 d . . . . .
O4 O 0.72702(13) 0.37318(12) 1.04322(12) 0.0421(3) Uani 1 1 d . . . . .
N1 N 0.57332(13) 0.35803(12) 0.63207(10) 0.0259(2) Uani 1 1 d . . . . .
N2 N 1.17951(19) 0.45544(15) 0.79881(13) 0.0448(4) Uani 1 1 d . . . . .
N3 N 0.69162(15) 0.11375(13) 1.00855(11) 0.0313(3) Uani 1 1 d . . . . .
H3 H 0.6228 0.1819 1.0195 0.038 Uiso 1 1 calc R . . . .
N4 N 0.88661(15) 0.19157(13) 1.09682(12) 0.0340(3) Uani 1 1 d . . . . .
H4 H 0.9755 0.1511 1.0899 0.041 Uiso 1 1 calc R . . . .
C1 C 0.61622(17) 0.23470(14) 0.62092(13) 0.0292(3) Uani 1 1 d . . . . .
H1 H 0.6099 0.2097 0.5532 0.035 Uiso 1 1 calc R . . . .
C2 C 0.66978(18) 0.14221(15) 0.70545(13) 0.0307(3) Uani 1 1 d . . . . .
H2 H 0.6996 0.0574 0.6938 0.037 Uiso 1 1 calc R . . . .
C3 C 0.67843(15) 0.17776(14) 0.80768(12) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.63476(18) 0.30582(15) 0.81939(13) 0.0314(3) Uani 1 1 d . . . . .
H4A H 0.6398 0.3336 0.8862 0.038 Uiso 1 1 calc R . . . .
C5 C 0.58363(18) 0.39143(15) 0.73028(13) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.5548 0.4770 0.7391 0.038 Uiso 1 1 calc R . . . .
C6 C 0.73961(16) 0.08080(14) 0.90058(12) 0.0270(3) Uani 1 1 d . . . . .
C7 C 0.74750(17) 0.04231(15) 1.11007(13) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.8366 -0.0218 1.0824 0.035 Uiso 1 1 calc R . . . .
C8 C 0.6416(2) -0.02435(19) 1.19184(16) 0.0422(4) Uani 1 1 d . . . . .
H8A H 0.6272 -0.0839 1.1506 0.051 Uiso 1 1 calc R . . . .
H8B H 0.5505 0.0375 1.2149 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6953(3) -0.0945(2) 1.30122(17) 0.0507(5) Uani 1 1 d . . . . .
H9A H 0.6250 -0.1339 1.3527 0.061 Uiso 1 1 calc R . . . .
H9B H 0.7830 -0.1605 1.2789 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7220(2) -0.0035(2) 1.36505(15) 0.0468(5) Uani 1 1 d . . . . .
H10A H 0.7579 -0.0493 1.4334 0.056 Uiso 1 1 calc R . . . .
H10B H 0.6329 0.0593 1.3915 0.056 Uiso 1 1 calc R . . . .
C11 C 0.8299(2) 0.06221(19) 1.28495(15) 0.0412(4) Uani 1 1 d . . . . .
H11A H 0.9211 -0.0001 1.2637 0.049 Uiso 1 1 calc R . . . .
H11B H 0.8431 0.1220 1.3267 0.049 Uiso 1 1 calc R . . . .
C12 C 0.77987(17) 0.13184(15) 1.17384(13) 0.0291(3) Uani 1 1 d . . . . .
H12 H 0.6916 0.1986 1.1968 0.035 Uiso 1 1 calc R . . . .
C13 C 0.85111(17) 0.30684(15) 1.03676(14) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.97127(18) 0.35362(15) 0.95515(14) 0.0311(3) Uani 1 1 d . . . . .
C15 C 0.9386(2) 0.44428(18) 0.86216(16) 0.0432(4) Uani 1 1 d . . . . .
H15 H 0.8460 0.4732 0.8505 0.052 Uiso 1 1 calc R . . . .
C16 C 1.0458(2) 0.49103(19) 0.78688(16) 0.0472(5) Uani 1 1 d . . . . .
H16 H 1.0226 0.5509 0.7243 0.057 Uiso 1 1 calc R . . . .
C18 C 1.11064(19) 0.31495(18) 0.96800(16) 0.0401(4) Uani 1 1 d . . . . .
H18 H 1.1374 0.2539 1.0288 0.048 Uiso 1 1 calc R . . . .
C19 C 0.36382(16) 0.33851(14) 0.41540(13) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.23004(16) 0.30025(14) 0.42922(13) 0.0262(3) Uani 1 1 d . . . . .
C21 C 0.11312(18) 0.34012(18) 0.51944(16) 0.0386(4) Uani 1 1 d . . . . .
H21 H 0.1172 0.3911 0.5705 0.046 Uiso 1 1 calc R . . . .
C22 C -0.0096(2) 0.3043(2) 0.53381(19) 0.0531(5) Uani 1 1 d . . . . .
H22 H -0.0876 0.3313 0.5945 0.064 Uiso 1 1 calc R . . . .
C23 C -0.0168(2) 0.2286(2) 0.45851(19) 0.0482(5) Uani 1 1 d . . . . .
H23 H -0.0992 0.2045 0.4686 0.058 Uiso 1 1 calc R . . . .
C24 C 0.09873(19) 0.18887(18) 0.36833(17) 0.0401(4) Uani 1 1 d . . . . .
H24 H 0.0942 0.1380 0.3174 0.048 Uiso 1 1 calc R . . . .
C25 C 0.22134(18) 0.22469(16) 0.35357(15) 0.0335(3) Uani 1 1 d . . . . .
H25 H 0.2988 0.1979 0.2924 0.040 Uiso 1 1 calc R . . . .
C27 C 1.2099(2) 0.36884(19) 0.88853(18) 0.0472(5) Uani 1 1 d . . . . .
H27 H 1.3031 0.3429 0.8986 0.057 Uiso 1 1 calc R . . . .
O2W O 0.4347(2) 0.3376(2) 0.09103(16) 0.0833(6) Uani 1 1 d . . . . .
H2WA H 0.3809 0.3174 0.1553 0.100 Uiso 1 1 d R . . . .
H2WB H 0.3832 0.3702 0.0412 0.100 Uiso 1 1 d R . . . .


_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 O1 2.0502(10) . ?
Ni1 O1 2.0502(10) 2_666 ?
Ni1 O1W 2.0792(11) 2_666 ?
Ni1 O1W 2.0792(11) . ?
Ni1 N1 2.1171(12) 2_666 ?
Ni1 N1 2.1172(12) . ?
O1 C19 1.2581(18) . ?
O2 C19 1.2587(19) . ?
O3 C6 1.2307(19) . ?
O4 C13 1.232(2) . ?
N1 C1 1.335(2) . ?
N1 C5 1.337(2) . ?
N2 C16 1.326(3) . ?
N2 C27 1.331(3) . ?
N3 C6 1.3289(19) . ?
N3 C7 1.4618(18) . ?
N4 C12 1.4671(19) . ?
N4 C13 1.343(2) . ?
C1 C2 1.386(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.387(2) . ?
C3 C6 1.5076(19) . ?
C4 C5 1.381(2) . ?
C7 C8 1.526(2) . ?
C7 C12 1.530(2) . ?
C8 C9 1.527(2) . ?
C9 C10 1.513(3) . ?
C10 C11 1.527(2) . ?
C11 C12 1.528(2) . ?
C13 C14 1.509(2) . ?
C14 C15 1.387(2) . ?
C14 C18 1.383(2) . ?
C15 C16 1.385(3) . ?
C18 C27 1.389(2) . ?
C19 C20 1.509(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.390(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.381(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.383(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 180.0 . 2_666 ?
O1 Ni1 O1W 88.78(4) 2_666 . ?
O1 Ni1 O1W 91.22(4) . . ?
O1 Ni1 O1W 91.22(4) 2_666 2_666 ?
O1 Ni1 O1W 88.78(4) . 2_666 ?
O1 Ni1 N1 90.34(5) . 2_666 ?
O1 Ni1 N1 89.66(5) 2_666 2_666 ?
O1 Ni1 N1 90.34(5) 2_666 . ?
O1 Ni1 N1 89.66(5) . . ?
O1W Ni1 O1W 180.0 2_666 . ?
O1W Ni1 N1 89.34(5) . . ?
O1W Ni1 N1 89.34(5) 2_666 2_666 ?
O1W Ni1 N1 90.66(4) 2_666 . ?
O1W Ni1 N1 90.66(4) . 2_666 ?
N1 Ni1 N1 180.0 2_666 . ?
C19 O1 Ni1 132.66(10) . . ?
C1 N1 Ni1 123.26(10) . . ?
C1 N1 C5 117.18(12) . . ?
C5 N1 Ni1 119.50(10) . . ?
C16 N2 C27 116.77(16) . . ?
C6 N3 C7 124.61(13) . . ?
C13 N4 C12 122.64(14) . . ?
N1 C1 C2 123.17(14) . . ?
C1 C2 C3 119.19(14) . . ?
C2 C3 C6 121.05(14) . . ?
C4 C3 C2 117.85(13) . . ?
C4 C3 C6 121.04(13) . . ?
C5 C4 C3 118.98(14) . . ?
N1 C5 C4 123.62(14) . . ?
O3 C6 N3 124.54(14) . . ?
O3 C6 C3 120.58(13) . . ?
N3 C6 C3 114.86(13) . . ?
N3 C7 C8 110.54(13) . . ?
N3 C7 C12 109.34(12) . . ?
C8 C7 C12 111.09(13) . . ?
C7 C8 C9 111.22(14) . . ?
C10 C9 C8 110.14(16) . . ?
C9 C10 C11 110.74(16) . . ?
C10 C11 C12 111.26(14) . . ?
N4 C12 C7 111.12(13) . . ?
N4 C12 C11 110.38(13) . . ?
C11 C12 C7 110.93(13) . . ?
O4 C13 N4 123.41(15) . . ?
O4 C13 C14 119.49(14) . . ?
N4 C13 C14 117.08(14) . . ?
C15 C14 C13 117.53(15) . . ?
C18 C14 C13 124.77(15) . . ?
C18 C14 C15 117.69(15) . . ?
C16 C15 C14 119.02(18) . . ?
N2 C16 C15 123.85(18) . . ?
C14 C18 C27 118.83(17) . . ?
O1 C19 O2 125.32(14) . . ?
O1 C19 C20 116.62(13) . . ?
O2 C19 C20 118.05(14) . . ?
C21 C20 C19 119.78(14) . . ?
C21 C20 C25 118.90(14) . . ?
C25 C20 C19 121.31(14) . . ?
C22 C21 C20 120.27(16) . . ?
C23 C22 C21 120.33(18) . . ?
C24 C23 C22 119.81(16) . . ?
C23 C24 C25 120.01(17) . . ?
C24 C25 C20 120.67(16) . . ?
N2 C27 C18 123.83(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
