# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wyt-2095-ni_sq
_database_code_depnum_ccdc_archive 'CCDC 2167452'
loop_
_audit_author_name
_audit_author_address
'Xiuping Liu'
;China University of Petroleum
China
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H72 N4 Ni6 O36)'
_chemical_formula_sum            'C42 H36 N2 Ni3 O18'
_chemical_formula_weight         1032.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ni'
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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   34.854(2)
_cell_length_b                   26.440(2)
_cell_length_c                   6.3950(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5893.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.8430
_cell_measurement_theta_min      4.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85474
_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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.773
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   69.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   22.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00  123.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   81.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   60.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   63.00  105.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  128.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  175.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega   93.00  160.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   47.00   92.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  115.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   90.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00   94.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 14 omega  102.00  133.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  104.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 16 omega  103.00  135.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00   63.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0128737000
_diffrn_orient_matrix_UB_12      -0.0546505000
_diffrn_orient_matrix_UB_13      0.0445822000
_diffrn_orient_matrix_UB_21      0.0291874000
_diffrn_orient_matrix_UB_22      -0.0033804000
_diffrn_orient_matrix_UB_23      0.1804977000
_diffrn_orient_matrix_UB_31      -0.0306046000
_diffrn_orient_matrix_UB_32      0.0197495000
_diffrn_orient_matrix_UB_33      0.1535174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2368
_reflns_number_total             2900
_reflns_odcompleteness_completeness 99.85
_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 (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         1.040
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1304
_refine_ls_restrained_S_all      1.113
_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)+(0.1287P)²+148.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3232
_refine_ls_wR_factor_ref         0.3330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1-O1_$1
 1.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1(0.5) H1B(0.5) H1C(0.5)
5.a Riding coordinates:
 O2(H2), O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C6(H6), C7(H7), C9(H9), C11(H11)
5.c X=CH2 refined with riding coordinates:
 N1(H1B,H1C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.250000 0.69267(8) 0.750000 0.0542(6) Uani 1 2 d S T P . .
Ni2 Ni 0.250000 0.750000 0.250000 0.0523(7) Uani 1 4 d S T P . .
O1 O 0.46819(18) 0.5266(4) -0.3298(11) 0.076(3) Uani 1 1 d D U . . .
H1 H 0.471332 0.500244 -0.394937 0.115 Uiso 0.5 1 calc DGR . . A -1
O2 O 0.23386(19) 0.750000 0.5570(9) 0.0277(15) Uani 1 2 d S TU P . .
H2 H 0.209631 0.750000 0.514590 0.042 Uiso 1 2 d RS T P . .
O3 O 0.29145(14) 0.6951(2) 0.2932(7) 0.0366(13) Uani 1 1 d . U . . .
O4 O 0.30525(13) 0.6882(2) 0.6343(8) 0.0370(13) Uani 1 1 d . U . . .
O5 O 0.23174(18) 0.6360(2) 0.5441(8) 0.0464(15) Uani 1 1 d . U . . .
H5A H 0.214240 0.616446 0.603054 0.070 Uiso 1 1 d R . . . .
H5B H 0.220370 0.657126 0.462424 0.070 Uiso 1 1 d R . . . .
N1 N 0.500000 0.6630(7) 0.468(2) 0.086(5) Uani 1 2 d S TU P . .
H1B H 0.478643 0.671739 0.524653 0.104 Uiso 0.5 1 calc R . . . .
H1C H 0.521357 0.673239 0.520172 0.104 Uiso 0.5 1 calc R . . . .
C1 C 0.4658(2) 0.5865(5) 0.0308(14) 0.060(3) Uani 1 1 d . U . . .
H1A H 0.442752 0.578395 -0.034138 0.072 Uiso 1 1 calc R . . . .
C2 C 0.3535(2) 0.6683(4) 0.3889(12) 0.0393(18) Uani 1 1 d . U . . .
C3 C 0.3135(2) 0.6851(3) 0.4439(11) 0.0341(17) Uani 1 1 d . U . . .
C4 C 0.500000 0.6334(7) 0.299(2) 0.056(3) Uani 1 2 d S TU P . .
C5 C 0.4647(2) 0.6152(5) 0.2055(13) 0.054(2) Uani 1 1 d . U . . .
C6 C 0.3772(2) 0.6477(4) 0.5363(13) 0.047(2) Uani 1 1 d . U . . .
H6 H 0.368983 0.645387 0.674407 0.056 Uiso 1 1 calc R . . . .
C7 C 0.3660(3) 0.6741(5) 0.1841(14) 0.058(3) Uani 1 1 d . U . . .
H7 H 0.350380 0.689398 0.084575 0.070 Uiso 1 1 calc R . . . .
C8 C 0.500000 0.5684(6) -0.0578(18) 0.051(3) Uani 1 2 d S TU P . .
C9 C 0.4135(2) 0.6301(4) 0.4817(14) 0.055(2) Uani 1 1 d . U . . .
H9 H 0.428983 0.615006 0.582344 0.066 Uiso 1 1 calc R . . . .
C10 C 0.4268(3) 0.6351(5) 0.2768(15) 0.062(3) Uani 1 1 d . U . . .
C11 C 0.4025(3) 0.6566(5) 0.1301(15) 0.062(3) Uani 1 1 d . U . . .
H11 H 0.410738 0.659356 -0.007844 0.075 Uiso 1 1 calc R . . . .
C12 C 0.500000 0.5401(7) -0.246(2) 0.061(4) Uani 1 2 d S TU P . .


_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 2.034(4) . ?
Ni1 O2 2.034(4) 13_566 ?
Ni1 O4 2.067(5) 8_546 ?
Ni1 O4 2.067(5) . ?
Ni1 O5 2.093(6) 8_546 ?
Ni1 O5 2.093(6) . ?
Ni2 O2 2.042(6) . ?
Ni2 O2 2.042(6) 13_565 ?
Ni2 O3 2.067(5) 13_565 ?
Ni2 O3 2.067(5) . ?
Ni2 O3 2.067(5) 8_545 ?
Ni2 O3 2.067(5) 12_575 ?
O1 H1 0.8200 . ?
O1 C12 1.282(10) . ?
O2 H2 0.8870 . ?
O3 C3 1.261(8) . ?
O4 C3 1.253(9) . ?
O5 H5A 0.8846 . ?
O5 H5B 0.8606 . ?
N1 H1B 0.8600 . ?
N1 H1C 0.8600 . ?
N1 C4 1.336(18) . ?
C1 H1A 0.9300 . ?
C1 C5 1.351(13) . ?
C1 C8 1.404(11) . ?
C2 C3 1.504(10) . ?
C2 C6 1.367(11) . ?
C2 C7 1.390(11) . ?
C4 C5 1.449(11) 11_655 ?
C4 C5 1.449(11) . ?
C5 C10 1.492(12) . ?
C6 H6 0.9300 . ?
C6 C9 1.393(12) . ?
C7 H7 0.9300 . ?
C7 C11 1.399(13) . ?
C8 C12 1.417(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(13) . ?
C10 C11 1.386(14) . ?
C11 H11 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 83.7(3) . 13_566 ?
O2 Ni1 O4 90.2(2) . 8_546 ?
O2 Ni1 O4 94.8(2) . . ?
O2 Ni1 O4 94.8(2) 13_566 8_546 ?
O2 Ni1 O4 90.1(2) 13_566 . ?
O2 Ni1 O5 177.4(2) . 8_546 ?
O2 Ni1 O5 93.9(2) . . ?
O2 Ni1 O5 93.9(2) 13_566 8_546 ?
O2 Ni1 O5 177.4(2) 13_566 . ?
O4 Ni1 O4 173.4(4) . 8_546 ?
O4 Ni1 O5 84.3(2) 8_546 . ?
O4 Ni1 O5 91.0(2) 8_546 8_546 ?
O4 Ni1 O5 84.3(2) . 8_546 ?
O4 Ni1 O5 91.0(2) . . ?
O5 Ni1 O5 88.6(3) 8_546 . ?
O2 Ni2 O2 180.0 . 13_565 ?
O2 Ni2 O3 86.33(19) 13_565 12_575 ?
O2 Ni2 O3 93.67(19) 13_565 8_545 ?
O2 Ni2 O3 86.33(19) . 8_545 ?
O2 Ni2 O3 93.67(19) 13_565 13_565 ?
O2 Ni2 O3 86.33(19) 13_565 . ?
O2 Ni2 O3 86.33(19) . 13_565 ?
O2 Ni2 O3 93.67(19) . . ?
O2 Ni2 O3 93.67(19) . 12_575 ?
O3 Ni2 O3 89.3(3) 13_565 8_545 ?
O3 Ni2 O3 90.7(3) 12_575 13_565 ?
O3 Ni2 O3 180.0 12_575 8_545 ?
O3 Ni2 O3 180.0 13_565 . ?
O3 Ni2 O3 89.3(3) 12_575 . ?
O3 Ni2 O3 90.7(3) 8_545 . ?
C12 O1 H1 109.5 . . ?
Ni1 O2 Ni1 96.3(3) 13_566 . ?
Ni1 O2 Ni2 120.5(2) 13_566 . ?
Ni1 O2 Ni2 120.5(2) . . ?
Ni1 O2 H2 116.7 13_566 . ?
Ni1 O2 H2 116.7 . . ?
Ni2 O2 H2 88.2 . . ?
C3 O3 Ni2 132.4(5) . . ?
C3 O4 Ni1 124.4(5) . . ?
Ni1 O5 H5A 111.1 . . ?
Ni1 O5 H5B 93.3 . . ?
H5A O5 H5B 108.7 . . ?
H1B N1 H1C 120.0 . . ?
C4 N1 H1B 120.0 . . ?
C4 N1 H1C 120.0 . . ?
C5 C1 H1A 118.3 . . ?
C5 C1 C8 123.4(9) . . ?
C8 C1 H1A 118.3 . . ?
C6 C2 C3 121.1(7) . . ?
C6 C2 C7 120.3(8) . . ?
C7 C2 C3 118.6(7) . . ?
O3 C3 C2 116.6(6) . . ?
O4 C3 O3 126.1(7) . . ?
O4 C3 C2 117.3(6) . . ?
N1 C4 C5 121.8(6) . . ?
N1 C4 C5 121.8(6) . 11_655 ?
C5 C4 C5 116.2(12) . 11_655 ?
C1 C5 C4 120.1(8) . . ?
C1 C5 C10 118.5(8) . . ?
C4 C5 C10 120.5(9) . . ?
C2 C6 H6 119.7 . . ?
C2 C6 C9 120.6(8) . . ?
C9 C6 H6 119.7 . . ?
C2 C7 H7 120.6 . . ?
C2 C7 C11 118.9(9) . . ?
C11 C7 H7 120.6 . . ?
C1 C8 C1 116.1(12) . 11_655 ?
C1 C8 C12 121.6(6) . . ?
C1 C8 C12 121.6(6) 11_655 . ?
C6 C9 H9 119.8 . . ?
C6 C9 C10 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 123.3(9) . . ?
C11 C10 C5 118.5(8) . . ?
C11 C10 C9 118.1(9) . . ?
C7 C11 H11 119.2 . . ?
C10 C11 C7 121.7(9) . . ?
C10 C11 H11 119.2 . . ?
O1 C12 O1 119.7(13) 11_655 . ?
O1 C12 C8 120.1(7) . . ?
O1 C12 C8 120.1(7) 11_655 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1 0.82 1.90 2.593(14) 141.3 3_564
O5 H5B O3 0.86 1.96 2.782(8) 159.0 8_545

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 O4 C3 O3 16.3(13) . . . . ?
Ni1 O4 C3 C2 -164.1(6) . . . . ?
Ni2 O3 C3 O4 37.4(13) . . . . ?
Ni2 O3 C3 C2 -142.2(6) . . . . ?
N1 C4 C5 C1 178.1(14) . . . . ?
N1 C4 C5 C10 9(2) . . . . ?
C1 C5 C10 C9 129.9(12) . . . . ?
C1 C5 C10 C11 -45.6(17) . . . . ?
C1 C8 C12 O1 175.8(14) . . . 11_655 ?
C1 C8 C12 O1 -6(2) . . . . ?
C1 C8 C12 O1 6(2) 11_655 . . 11_655 ?
C1 C8 C12 O1 -175.8(14) 11_655 . . . ?
C2 C6 C9 C10 2.5(17) . . . . ?
C2 C7 C11 C10 -2.1(18) . . . . ?
C3 C2 C6 C9 177.0(9) . . . . ?
C3 C2 C7 C11 -177.2(10) . . . . ?
C4 C5 C10 C9 -60.9(17) . . . . ?
C4 C5 C10 C11 123.6(13) . . . . ?
C5 C1 C8 C1 -7(2) . . . 11_655 ?
C5 C1 C8 C12 -177.4(13) . . . . ?
C5 C4 C5 C1 -5(2) 11_655 . . . ?
C5 C4 C5 C10 -174.5(9) 11_655 . . . ?
C5 C10 C11 C7 177.4(11) . . . . ?
C6 C2 C3 O3 -167.6(9) . . . . ?
C6 C2 C3 O4 12.8(13) . . . . ?
C6 C2 C7 C11 2.7(16) . . . . ?
C6 C9 C10 C5 -177.3(10) . . . . ?
C6 C9 C10 C11 -1.8(18) . . . . ?
C7 C2 C3 O3 12.3(13) . . . . ?
C7 C2 C3 O4 -167.3(9) . . . . ?
C7 C2 C6 C9 -2.9(16) . . . . ?
C8 C1 C5 C4 7(2) . . . . ?
C8 C1 C5 C10 176.0(12) . . . . ?
C9 C10 C11 C7 1.6(19) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_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 0.250 0.000 0.429 444 115 ' '
2 0.750 0.000 -0.019 444 115 ' '
3 0.000 0.250 0.357 190 27 ' '
4 0.500 0.250 0.154 190 27 ' '
5 0.250 0.500 0.396 444 115 ' '
6 0.750 0.500 0.095 444 115 ' '
7 0.000 0.750 0.640 190 27 ' '
8 0.500 0.750 0.846 190 27 ' '

_platon_squeeze_void_probe_radius 1.20
