# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_4381_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2347068'
loop_
_audit_author_name
_audit_author_address
'Jiewei Liu'
;WuYi University
China
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H16 Ni2 O10, 3.6[C5H11NO]'
_chemical_formula_sum            'C44 H16 Ni2 O10'
_chemical_formula_weight         821.99
_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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.0355(4)
_cell_length_b                   21.6353(4)
_cell_length_c                   17.5495(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.5273(18)
_cell_angle_gamma                90
_cell_volume                     7885.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24261
_cell_measurement_temperature    298.5(3)
_cell_measurement_theta_max      76.7480
_cell_measurement_theta_min      4.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    0.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33395
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.669
_diffrn_reflns_theta_min         3.470
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -78.00   0.50    4.35    --  -48.55-129.00 -84.00   52
  2  ω    -89.00 -26.00   0.50    4.35    --  -48.55 129.00 -11.00  126
  3  ω   -121.00 -74.00   0.50    4.35    --  -48.55-141.00 103.00   94
  4  ω     56.00  82.00   0.50    4.35    --   48.55-129.00 -84.00   52
  5  ω     50.00  75.00   0.50    4.35    --   48.55-141.00 103.00   50
  6  ω   -141.00-116.00   0.50   41.11    --  -91.75-129.00 -84.00   50
  7  ω   -109.00 -64.00   0.50   41.11    --  -91.75-141.00 103.00   90
  8  ω     39.00 115.00   0.50   41.11    --  108.86-129.00 -84.00  152
  9  ω     56.00 119.00   0.50   41.11    --  108.86-141.00 103.00  126
 10  ω    111.00 136.00   0.50   41.11    --  108.86 129.00 -11.00   50
 11  ω    104.00 129.00   0.50   41.11    --  108.86 141.00 160.00   50
 12  ω    -26.00  27.00   0.50    4.35    --  -48.55  19.00-180.00  106
 13  ω    -25.00  27.00   0.50    4.35    --  -48.55  19.00 120.00  104
 14  ω    -20.00   6.00   0.50    4.35    --  -48.55  19.00 150.00   52
 15  ω    -90.00 -36.00   0.50    4.35    --  -48.55 -38.00  30.00  108
 16  ω    -98.00 -73.00   0.50    4.35    --  -48.55-125.00-150.00   50
 17  ω    -64.00 -19.00   0.50   41.11    --  -91.75  57.00-150.00   90
 18  ω    -64.00 -20.00   0.50   41.11    --  -91.75  57.00-180.00   88
 19  ω   -160.00 -78.00   0.50   41.11    --  -91.75 -38.00  90.00  164
 20  ω    -84.00 -21.00   0.50   41.11    --  -91.75 125.00 -30.00  126
 21  ω     39.00  65.00   0.50   41.11    --  108.86 -57.00 -30.00   52
 22  ω    123.00 175.00   0.50   41.11    --  108.86  38.00 -90.00  104
 23  ω     48.00 112.00   0.50   41.11    --  108.86-125.00  30.00  128
 24  ω     69.00 104.00   0.50   41.11    --  108.86 -77.00  60.00   70
 25  ω     36.00  99.00   0.50   41.11    --  108.86 -99.00 -90.00  126
 26  ω     44.00 105.00   0.50   41.11    --  108.86 -99.00 -60.00  122
 27  ω    105.00 167.00   0.50   41.11    --  108.86  38.00 -30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013590000
_diffrn_orient_matrix_UB_12      -0.0468474000
_diffrn_orient_matrix_UB_13      0.0654276000
_diffrn_orient_matrix_UB_21      0.0041567000
_diffrn_orient_matrix_UB_22      0.0535250000
_diffrn_orient_matrix_UB_23      0.0595292000
_diffrn_orient_matrix_UB_31      -0.0740538000
_diffrn_orient_matrix_UB_32      0.0038676000
_diffrn_orient_matrix_UB_33      -0.0290644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7427
_reflns_number_total             8221
_reflns_odcompleteness_completeness 99.78
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.087
_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)+(0.1186P)²+6.3794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1894
_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:
 C6(H6), C7(H7), C11(H11), C19(H19), C1A(H1A), C1C(H1C), C1D(H1D), C1E(H1E)
;
_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
Ni3 Ni 0.09287(2) 0.500000 0.44124(2) 0.03019(14) Uani 1 2 d S T P . .
Ni1 Ni 0.24633(2) 0.500000 0.42376(3) 0.04778(17) Uani 1 2 d S T P . .
O O 0.19289(9) 0.500000 0.49807(12) 0.0407(4) Uani 1 2 d S T P . .
O5 O 0.09206(7) 0.43370(8) 0.35830(9) 0.0474(4) Uani 1 1 d . . . . .
C2 C 0.25217(10) 0.25998(11) 0.19987(11) 0.0420(4) Uani 1 1 d . . . . .
C3 C 0.25048(9) 0.25219(9) 0.04110(10) 0.0353(4) Uani 1 1 d . . . . .
C C 0.11525(10) 0.37662(10) 0.25719(12) 0.0407(4) Uani 1 1 d . . . . .
C10 C 0.30306(9) 0.23094(10) 0.18476(11) 0.0388(4) Uani 1 1 d . . . . .
C5 C 0.20023(10) 0.28571(10) 0.13907(11) 0.0395(4) Uani 1 1 d . . . . .
C6 C 0.34226(10) 0.16732(10) 0.30938(11) 0.0404(4) Uani 1 1 d . . . . .
H6 H 0.299517 0.158074 0.302376 0.049 Uiso 1 1 calc R U . . .
C8 C 0.14748(10) 0.31382(10) 0.16279(11) 0.0406(4) Uani 1 1 d . . . . .
C7 C 0.45465(10) 0.15633(11) 0.38612(11) 0.0431(4) Uani 1 1 d . . . . .
H7 H 0.487371 0.138995 0.429041 0.052 Uiso 1 1 calc R U . . .
C11 C 0.16264(9) 0.35240(10) 0.22965(12) 0.0405(4) Uani 1 1 d . . . . .
H11 H 0.205526 0.362335 0.256738 0.049 Uiso 1 1 calc R U . . .
C12 C 0.35657(10) 0.20597(10) 0.25468(11) 0.0397(4) Uani 1 1 d . . . . .
C16 C 0.20008(9) 0.28425(10) 0.05856(11) 0.0379(4) Uani 1 1 d . . . . .
C14 C 0.30149(9) 0.22473(9) 0.10434(11) 0.0369(4) Uani 1 1 d . . . . .
C13 C 0.15248(10) 0.31578(11) -0.00648(12) 0.0441(5) Uani 1 1 d . . . . .
C17 C 0.13440(10) 0.41824(10) 0.33003(12) 0.0428(4) Uani 1 1 d . . . . .
C18 C 0.39091(9) 0.14220(10) 0.37457(11) 0.0390(4) Uani 1 1 d . . . . .
C19 C 0.05114(10) 0.36264(12) 0.21596(14) 0.0503(5) Uani 1 1 d . . . . .
H19 H 0.018977 0.379187 0.233179 0.060 Uiso 1 1 calc R U . . .
C1A C 0.42070(11) 0.22106(11) 0.26784(12) 0.0460(5) Uani 1 1 d . . . . .
H1A H 0.431064 0.247806 0.232549 0.055 Uiso 1 1 calc R U . . .
O1B O 0.19256(9) 0.43269(13) 0.35647(15) 0.0889(8) Uani 1 1 d . . . . .
C1 C 0.34841(10) 0.18843(11) 0.08319(12) 0.0430(5) Uani 1 1 d . . . . .
C1C C 0.46933(11) 0.19641(12) 0.33339(13) 0.0484(5) Uani 1 1 d . . . . .
H1C H 0.512012 0.206932 0.341845 0.058 Uiso 1 1 calc R U . . .
C1D C 0.08289(11) 0.29981(13) 0.12263(14) 0.0531(6) Uani 1 1 d . . . . .
H1D H 0.071589 0.274015 0.077660 0.064 Uiso 1 1 calc R U . . .
C1E C 0.03521(11) 0.32431(15) 0.14962(16) 0.0616(7) Uani 1 1 d . . . . .
H1E H -0.007759 0.314664 0.122552 0.074 Uiso 1 1 calc R U . . .
O3 O -0.00725(9) 0.500000 0.39629(11) 0.0375(4) Uani 1 2 d S T P . .
O1 O 0.41684(7) 0.06688(7) 0.47779(8) 0.0408(3) Uani 1 1 d . . . . .
O6 O 0.31421(9) 0.09582(11) 0.42336(14) 0.0785(7) Uani 1 1 d . . . . .
C9 C 0.37261(10) 0.09854(11) 0.42984(12) 0.0425(4) 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
Ni3 O 2.0935(19) . ?
Ni3 O5 2.0394(14) . ?
Ni3 O5 2.0394(14) 6_565 ?
Ni3 O3 2.0801(19) . ?
Ni3 O1 2.0885(14) 7_556 ?
Ni3 O1 2.0885(14) 4_556 ?
Ni1 O 2.028(2) . ?
Ni1 O1B 1.996(2) . ?
Ni1 O1B 1.996(2) 6_565 ?
O5 C17 1.240(2) . ?
C2 C10 1.386(3) . ?
C2 C5 1.394(3) . ?
C3 C3 1.439(3) 7 ?
C3 C16 1.427(3) . ?
C3 C14 1.419(2) . ?
C C11 1.391(3) . ?
C C17 1.504(3) . ?
C C19 1.388(3) . ?
C10 C12 1.490(3) . ?
C10 C14 1.407(2) . ?
C5 C8 1.489(3) . ?
C5 C16 1.412(2) . ?
C6 H6 0.9300 . ?
C6 C12 1.387(3) . ?
C6 C18 1.390(3) . ?
C8 C11 1.387(3) . ?
C8 C1D 1.394(3) . ?
C7 H7 0.9300 . ?
C7 C18 1.385(3) . ?
C7 C1C 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C1A 1.392(3) . ?
C16 C13 1.438(3) . ?
C14 C1 1.442(3) . ?
C13 C1 1.343(3) 7 ?
C17 O1B 1.248(3) . ?
C18 C9 1.502(3) . ?
C19 H19 0.9300 . ?
C19 C1E 1.376(3) . ?
C1A H1A 0.9300 . ?
C1A C1C 1.390(3) . ?
C1C H1C 0.9300 . ?
C1D H1D 0.9300 . ?
C1D C1E 1.394(3) . ?
C1E H1E 0.9300 . ?
O1 C9 1.257(2) . ?
O6 C9 1.255(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
O5 Ni3 O 95.55(6) . . ?
O5 Ni3 O 95.55(6) 6_565 . ?
O5 Ni3 O5 89.40(10) 6_565 . ?
O5 Ni3 O3 88.52(6) 6_565 . ?
O5 Ni3 O3 88.52(6) . . ?
O5 Ni3 O1 91.14(7) . 7_556 ?
O5 Ni3 O1 173.95(6) . 4_556 ?
O5 Ni3 O1 91.14(7) 6_565 4_556 ?
O5 Ni3 O1 173.95(6) 6_565 7_556 ?
O3 Ni3 O 174.26(7) . . ?
O3 Ni3 O1 85.47(5) . 4_556 ?
O3 Ni3 O1 85.47(5) . 7_556 ?
O1 Ni3 O 90.40(5) 4_556 . ?
O1 Ni3 O 90.40(5) 7_556 . ?
O1 Ni3 O1 87.70(8) 4_556 7_556 ?
O1B Ni1 O 91.32(7) . . ?
O1B Ni1 O 91.32(7) 6_565 . ?
O1B Ni1 O1B 93.70(18) 6_565 . ?
Ni1 O Ni3 116.02(9) . . ?
C17 O5 Ni3 130.31(15) . . ?
C10 C2 C5 123.00(17) . . ?
C16 C3 C3 119.7(2) . 7 ?
C14 C3 C3 119.9(2) . 7 ?
C14 C3 C16 120.36(16) . . ?
C11 C C17 119.38(18) . . ?
C19 C C11 119.22(19) . . ?
C19 C C17 121.39(18) . . ?
C2 C10 C12 118.36(16) . . ?
C2 C10 C14 119.02(17) . . ?
C14 C10 C12 122.60(17) . . ?
C2 C5 C8 117.85(16) . . ?
C2 C5 C16 118.93(17) . . ?
C16 C5 C8 123.22(17) . . ?
C12 C6 H6 119.5 . . ?
C12 C6 C18 120.94(19) . . ?
C18 C6 H6 119.5 . . ?
C11 C8 C5 119.50(18) . . ?
C11 C8 C1D 118.37(18) . . ?
C1D C8 C5 122.02(19) . . ?
C18 C7 H7 120.2 . . ?
C1C C7 H7 120.2 . . ?
C1C C7 C18 119.55(18) . . ?
C C11 H11 119.2 . . ?
C8 C11 C 121.60(19) . . ?
C8 C11 H11 119.2 . . ?
C6 C12 C10 119.22(19) . . ?
C6 C12 C1A 118.66(18) . . ?
C1A C12 C10 122.11(18) . . ?
C3 C16 C13 118.27(16) . . ?
C5 C16 C3 118.95(16) . . ?
C5 C16 C13 122.73(17) . . ?
C3 C14 C1 118.37(16) . . ?
C10 C14 C3 119.48(16) . . ?
C10 C14 C1 122.07(17) . . ?
C1 C13 C16 121.73(17) 7 . ?
O5 C17 C 117.81(19) . . ?
O5 C17 O1B 126.9(2) . . ?
O1B C17 C 115.31(18) . . ?
C6 C18 C9 118.52(18) . . ?
C7 C18 C6 119.96(19) . . ?
C7 C18 C9 121.49(17) . . ?
C C19 H19 120.0 . . ?
C1E C19 C 119.98(19) . . ?
C1E C19 H19 120.0 . . ?
C12 C1A H1A 119.8 . . ?
C1C C1A C12 120.41(19) . . ?
C1C C1A H1A 119.8 . . ?
C17 O1B Ni1 137.35(17) . . ?
C13 C1 C14 121.57(17) 7 . ?
C7 C1C C1A 120.4(2) . . ?
C7 C1C H1C 119.8 . . ?
C1A C1C H1C 119.8 . . ?
C8 C1D H1D 119.9 . . ?
C1E C1D C8 120.3(2) . . ?
C1E C1D H1D 119.9 . . ?
C19 C1E C1D 120.6(2) . . ?
C19 C1E H1E 119.7 . . ?
C1D C1E H1E 119.7 . . ?
C9 O1 Ni3 126.89(13) . 7_556 ?
O1 C9 C18 117.36(18) . . ?
O6 C9 C18 117.35(18) . . ?
O6 C9 O1 125.3(2) . . ?

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
Ni3 O5 C17 C -167.64(15) . . . . ?
Ni3 O5 C17 O1B 13.7(4) . . . . ?
Ni3 O1 C9 C18 -177.49(13) 7_556 . . . ?
Ni3 O1 C9 O6 1.1(4) 7_556 . . . ?
O5 C17 O1B Ni1 -23.4(5) . . . . ?
C2 C10 C12 C6 51.6(3) . . . . ?
C2 C10 C12 C1A -127.2(2) . . . . ?
C2 C10 C14 C3 4.6(3) . . . . ?
C2 C10 C14 C1 -172.0(2) . . . . ?
C2 C5 C8 C11 45.3(3) . . . . ?
C2 C5 C8 C1D -130.9(2) . . . . ?
C2 C5 C16 C3 4.9(3) . . . . ?
C2 C5 C16 C13 -172.6(2) . . . . ?
C3 C3 C16 C5 177.2(2) 7 . . . ?
C3 C3 C16 C13 -5.2(4) 7 . . . ?
C3 C3 C14 C10 178.0(2) 7 . . . ?
C3 C3 C14 C1 -5.2(4) 7 . . . ?
C3 C16 C13 C1 5.4(4) . . . 7 ?
C3 C14 C1 C13 5.2(3) . . . 7 ?
C C17 O1B Ni1 157.9(2) . . . . ?
C C19 C1E C1D -0.8(4) . . . . ?
C10 C2 C5 C8 178.0(2) . . . . ?
C10 C2 C5 C16 -2.3(3) . . . . ?
C10 C12 C1A C1C -179.5(2) . . . . ?
C10 C14 C1 C13 -178.1(2) . . . 7 ?
C5 C2 C10 C12 179.0(2) . . . . ?
C5 C2 C10 C14 -2.6(3) . . . . ?
C5 C8 C11 C -175.9(2) . . . . ?
C5 C8 C1D C1E 176.3(2) . . . . ?
C5 C16 C13 C1 -177.0(2) . . . 7 ?
C6 C12 C1A C1C 1.7(3) . . . . ?
C6 C18 C9 O1 165.9(2) . . . . ?
C6 C18 C9 O6 -12.9(3) . . . . ?
C8 C5 C16 C3 -175.4(2) . . . . ?
C8 C5 C16 C13 7.1(4) . . . . ?
C8 C1D C1E C19 0.1(5) . . . . ?
C7 C18 C9 O1 -12.4(3) . . . . ?
C7 C18 C9 O6 168.8(2) . . . . ?
C11 C C17 O5 -172.4(2) . . . . ?
C11 C C17 O1B 6.4(3) . . . . ?
C11 C C19 C1E 1.2(4) . . . . ?
C11 C8 C1D C1E 0.0(4) . . . . ?
C12 C10 C14 C3 -177.1(2) . . . . ?
C12 C10 C14 C1 6.3(3) . . . . ?
C12 C6 C18 C7 0.8(3) . . . . ?
C12 C6 C18 C9 -177.47(19) . . . . ?
C12 C1A C1C C7 0.3(4) . . . . ?
C16 C3 C14 C10 -1.9(3) . . . . ?
C16 C3 C14 C1 174.9(2) . . . . ?
C16 C5 C8 C11 -134.4(2) . . . . ?
C16 C5 C8 C1D 49.4(3) . . . . ?
C14 C3 C16 C5 -2.9(3) . . . . ?
C14 C3 C16 C13 174.8(2) . . . . ?
C14 C10 C12 C6 -126.7(2) . . . . ?
C14 C10 C12 C1A 54.5(3) . . . . ?
C17 C C11 C8 180.0(2) . . . . ?
C17 C C19 C1E -179.9(2) . . . . ?
C18 C6 C12 C10 178.83(19) . . . . ?
C18 C6 C12 C1A -2.3(3) . . . . ?
C18 C7 C1C C1A -1.8(4) . . . . ?
C19 C C11 C8 -1.1(3) . . . . ?
C19 C C17 O5 8.7(3) . . . . ?
C19 C C17 O1B -172.5(3) . . . . ?
C1C C7 C18 C6 1.2(3) . . . . ?
C1C C7 C18 C9 179.5(2) . . . . ?
C1D C8 C11 C 0.4(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 800 electrons were 
found in a volume of 5126Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.6[C5H11NO] per Asymmetric Unit 
which account for 806 electrons 
per unit cell.
;
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 -0.009 -0.016 -0.056 5126 800 '14.4 C5H11NO'

_platon_squeeze_void_probe_radius 1.20
_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 2.169
_oxdiff_exptl_absorpt_empirical_full_min 0.584
