# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_6-22-17-zipian_auto
_database_code_depnum_ccdc_archive 'CCDC 2515210'
loop_
_audit_author_name
_audit_author_address
'XiangMing Zhang'
;Fuzhou University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 B2 N12 Ni O2'
_chemical_formula_sum            'C32 H32 B2 N12 Ni O2'
_chemical_formula_weight         697.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N B O 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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6960(5)
_cell_length_b                   8.6183(3)
_cell_length_c                   16.3091(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.013(4)
_cell_angle_gamma                90
_cell_volume                     1554.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      30.0530
_cell_measurement_theta_min      2.3450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_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  0.0766
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_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 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  37.00   0.50    1.29    --    5.25 -99.00  60.00  110
  2  ω    -16.00  28.00   0.50    1.29    --   -4.94 -99.00 -90.00   88
  3  ω    -15.00  26.00   0.50    1.29    --   -4.94 -99.00-180.00   82
  4  ω    -35.00  -8.00   0.50    1.29    --   -4.94 -48.00-109.00   54
  5  ω    -78.00   6.00   0.50    1.29    --   -4.94 -38.00  30.00  168
  6  ω     -6.00  22.00   0.50    1.29    --   -4.94  48.00  38.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0334747000
_diffrn_orient_matrix_UB_12      0.0395305000
_diffrn_orient_matrix_UB_13      -0.0228467000
_diffrn_orient_matrix_UB_21      0.0546144000
_diffrn_orient_matrix_UB_22      -0.0281610000
_diffrn_orient_matrix_UB_23      0.0300058000
_diffrn_orient_matrix_UB_31      -0.0032697000
_diffrn_orient_matrix_UB_32      -0.0664490000
_diffrn_orient_matrix_UB_33      -0.0263455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3512
_reflns_number_total             3977
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1191
_refine_ls_restrained_S_all      1.137
_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)+(0.0001P)²+22.6951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C11(H11), C20(H20), C21(H21), C17(H17), C6(H6), C10(H10),
 C3(H3), C7(H7), C16(H16), C4(H4), C15(H15)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.000000 0.500000 0.500000 0.0264(3) Uani 1 2 d S . P . .
N9 N 0.2642(4) 0.5437(5) 0.5329(3) 0.0187(10) Uani 1 1 d . . . . .
N14 N 0.1447(5) 0.7904(6) 0.4919(3) 0.0216(10) Uani 1 1 d . . . . .
N13 N 0.1694(5) 0.4458(7) 0.4953(4) 0.0268(12) Uani 1 1 d . . . . .
O24 O 0.7296(5) 0.9521(6) 0.7197(4) 0.0397(13) Uani 1 1 d . . . . .
N19 N 0.1827(5) 0.6823(7) 0.6396(4) 0.0263(12) Uani 1 1 d . . . . .
N18 N 0.0316(5) 0.7210(7) 0.4597(4) 0.0285(12) Uani 1 1 d . . . . .
N23 N 0.0868(5) 0.5834(7) 0.6262(4) 0.0274(12) Uani 1 1 d . . . . .
C2 C 0.3707(6) 0.7896(8) 0.6084(4) 0.0275(14) Uani 1 1 d . . . . .
C12 C 0.2153(6) 0.3261(7) 0.4669(5) 0.0282(14) Uani 1 1 d . . . . .
H12 H 0.169403 0.239361 0.438231 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0523(6) 0.5931(9) 0.6957(5) 0.0318(15) Uani 1 1 d . . . . .
H22 H -0.012058 0.535455 0.704372 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3386(6) 0.3417(8) 0.4837(5) 0.0281(14) Uani 1 1 d . . . . .
H11 H 0.391949 0.271534 0.469524 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2052(6) 0.7545(9) 0.7166(4) 0.0289(14) Uani 1 1 d . . . . .
H20 H 0.266521 0.829749 0.740134 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1249(7) 0.7013(9) 0.7550(5) 0.0347(16) Uani 1 1 d . . . . .
H21 H 0.119275 0.730644 0.809698 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0385(6) 0.8186(8) 0.4043(4) 0.0280(14) Uani 1 1 d . . . . .
H17 H -0.121174 0.800506 0.372341 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5749(6) 0.7648(8) 0.7196(5) 0.0352(16) Uani 1 1 d . . . . .
H6 H 0.628217 0.709123 0.766997 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6153(6) 0.8932(9) 0.6879(5) 0.0328(15) Uani 1 1 d . . . . .
C10 C 0.3659(6) 0.4793(7) 0.5248(4) 0.0234(12) Uani 1 1 d . . . . .
H10 H 0.444240 0.524332 0.545082 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8132(7) 0.8669(10) 0.7879(7) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.813906 0.758236 0.770398 0.082 Uiso 1 1 calc R U . . .
H25B H 0.788994 0.872641 0.839999 0.082 Uiso 1 1 calc R U . . .
H25C H 0.894284 0.911179 0.800431 0.082 Uiso 1 1 calc R U . . .
C3 C 0.4184(7) 0.9168(10) 0.5805(5) 0.0408(19) Uani 1 1 d . . . . .
H3 H 0.367570 0.971227 0.531541 0.049 Uiso 1 1 calc R U . . .
B8 B 0.2430(6) 0.7073(8) 0.5678(5) 0.0209(13) Uani 1 1 d . . . . .
C7 C 0.4551(6) 0.7156(8) 0.6821(5) 0.0321(15) Uani 1 1 d . . . . .
H7 H 0.428397 0.628688 0.706791 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0246(7) 0.9520(9) 0.3986(7) 0.055(3) Uani 1 1 d . . . . .
H16 H -0.005229 1.041270 0.364102 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5364(7) 0.9724(11) 0.6189(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.562076 1.063952 0.597491 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1388(8) 0.9266(10) 0.4533(7) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.204623 0.996477 0.462498 0.073 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 N13 2.061(5) 3_566 ?
Ni1 N13 2.061(5) . ?
Ni1 N18 2.086(6) 3_566 ?
Ni1 N18 2.086(6) . ?
Ni1 N23 2.104(6) . ?
Ni1 N23 2.103(6) 3_566 ?
N9 N13 1.369(7) . ?
N9 C10 1.357(8) . ?
N9 B8 1.570(8) . ?
N14 N18 1.390(7) . ?
N14 B8 1.561(8) . ?
N14 C15 1.324(10) . ?
N13 C12 1.315(8) . ?
O24 C5 1.365(8) . ?
O24 C25 1.423(10) . ?
N19 N23 1.368(8) . ?
N19 C20 1.348(8) . ?
N19 B8 1.567(9) . ?
N18 C17 1.310(9) . ?
N23 C22 1.323(9) . ?
C2 C3 1.373(10) . ?
C2 B8 1.591(9) . ?
C2 C7 1.433(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.411(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.348(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(10) . ?
C21 H21 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.368(11) . ?
C6 C7 1.400(10) . ?
C5 C4 1.381(11) . ?
C10 H10 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(11) . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.361(11) . ?
C4 H4 0.9500 . ?
C15 H15 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
N13 Ni1 N13 180.0 3_566 . ?
N13 Ni1 N18 85.7(2) . . ?
N13 Ni1 N18 94.3(2) . 3_566 ?
N13 Ni1 N18 94.3(2) 3_566 . ?
N13 Ni1 N18 85.7(2) 3_566 3_566 ?
N13 Ni1 N23 87.2(2) 3_566 3_566 ?
N13 Ni1 N23 92.8(2) 3_566 . ?
N13 Ni1 N23 92.8(2) . 3_566 ?
N13 Ni1 N23 87.2(2) . . ?
N18 Ni1 N18 180.0 . 3_566 ?
N18 Ni1 N23 94.7(2) . 3_566 ?
N18 Ni1 N23 85.3(2) 3_566 3_566 ?
N18 Ni1 N23 85.3(2) . . ?
N18 Ni1 N23 94.7(2) 3_566 . ?
N23 Ni1 N23 180.00(18) 3_566 . ?
N13 N9 B8 121.0(5) . . ?
C10 N9 N13 108.2(5) . . ?
C10 N9 B8 130.5(5) . . ?
N18 N14 B8 117.8(5) . . ?
C15 N14 N18 107.8(6) . . ?
C15 N14 B8 134.0(6) . . ?
N9 N13 Ni1 119.5(4) . . ?
C12 N13 Ni1 134.4(5) . . ?
C12 N13 N9 106.1(5) . . ?
C5 O24 C25 116.3(6) . . ?
N23 N19 B8 120.7(5) . . ?
C20 N19 N23 109.8(6) . . ?
C20 N19 B8 129.3(6) . . ?
N14 N18 Ni1 121.2(4) . . ?
C17 N18 Ni1 132.0(5) . . ?
C17 N18 N14 106.8(6) . . ?
N19 N23 Ni1 118.6(4) . . ?
C22 N23 Ni1 132.4(5) . . ?
C22 N23 N19 106.7(6) . . ?
C3 C2 B8 130.2(7) . . ?
C3 C2 C7 113.0(6) . . ?
C7 C2 B8 116.6(6) . . ?
N13 C12 H12 124.0 . . ?
N13 C12 C11 111.9(6) . . ?
C11 C12 H12 124.0 . . ?
N23 C22 H22 124.9 . . ?
N23 C22 C21 110.2(6) . . ?
C21 C22 H22 124.9 . . ?
C12 C11 H11 127.9 . . ?
C10 C11 C12 104.3(6) . . ?
C10 C11 H11 127.9 . . ?
N19 C20 H20 125.8 . . ?
N19 C20 C21 108.5(7) . . ?
C21 C20 H20 125.8 . . ?
C22 C21 H21 127.5 . . ?
C20 C21 C22 104.9(6) . . ?
C20 C21 H21 127.5 . . ?
N18 C17 H17 124.7 . . ?
N18 C17 C16 110.6(6) . . ?
C16 C17 H17 124.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(7) . . ?
C7 C6 H6 120.0 . . ?
O24 C5 C6 125.0(7) . . ?
O24 C5 C4 115.9(7) . . ?
C6 C5 C4 119.1(7) . . ?
N9 C10 H10 125.2 . . ?
C11 C10 N9 109.6(6) . . ?
C11 C10 H10 125.2 . . ?
O24 C25 H25A 109.5 . . ?
O24 C25 H25B 109.5 . . ?
O24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3 117.5 . . ?
C2 C3 C4 124.9(7) . . ?
C4 C3 H3 117.5 . . ?
N9 B8 C2 108.3(5) . . ?
N14 B8 N9 106.7(5) . . ?
N14 B8 N19 105.1(5) . . ?
N14 B8 C2 118.3(6) . . ?
N19 B8 N9 108.1(5) . . ?
N19 B8 C2 109.9(5) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 C2 123.3(7) . . ?
C6 C7 H7 118.3 . . ?
C17 C16 H16 127.7 . . ?
C15 C16 C17 104.7(7) . . ?
C15 C16 H16 127.7 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N14 C15 C16 110.0(7) . . ?
N14 C15 H15 125.0 . . ?
C16 C15 H15 125.0 . . ?

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 N13 C12 C11 -176.2(5) . . . . ?
Ni1 N18 C17 C16 -179.3(6) . . . . ?
Ni1 N23 C22 C21 -161.0(5) . . . . ?
N9 N13 C12 C11 -0.6(8) . . . . ?
N14 N18 C17 C16 -0.2(9) . . . . ?
N13 N9 C10 C11 -0.6(7) . . . . ?
N13 N9 B8 N14 -52.5(7) . . . . ?
N13 N9 B8 N19 60.2(7) . . . . ?
N13 N9 B8 C2 179.1(5) . . . . ?
N13 C12 C11 C10 0.2(8) . . . . ?
O24 C5 C4 C3 177.9(8) . . . . ?
N19 N23 C22 C21 0.9(8) . . . . ?
N19 C20 C21 C22 -0.4(8) . . . . ?
N18 N14 B8 N9 60.7(7) . . . . ?
N18 N14 B8 N19 -53.9(7) . . . . ?
N18 N14 B8 C2 -177.0(5) . . . . ?
N18 N14 C15 C16 1.9(12) . . . . ?
N18 C17 C16 C15 1.2(12) . . . . ?
N23 N19 C20 C21 1.0(8) . . . . ?
N23 N19 B8 N9 -47.0(7) . . . . ?
N23 N19 B8 N14 66.7(7) . . . . ?
N23 N19 B8 C2 -164.9(6) . . . . ?
N23 C22 C21 C20 -0.4(8) . . . . ?
C2 C3 C4 C5 2.8(14) . . . . ?
C12 C11 C10 N9 0.3(8) . . . . ?
C20 N19 N23 Ni1 163.7(4) . . . . ?
C20 N19 N23 C22 -1.2(8) . . . . ?
C20 N19 B8 N9 138.4(6) . . . . ?
C20 N19 B8 N14 -108.0(7) . . . . ?
C20 N19 B8 C2 20.4(9) . . . . ?
C17 C16 C15 N14 -1.9(13) . . . . ?
C6 C5 C4 C3 -2.4(13) . . . . ?
C5 C6 C7 C2 2.5(12) . . . . ?
C10 N9 N13 Ni1 177.1(4) . . . . ?
C10 N9 N13 C12 0.7(7) . . . . ?
C10 N9 B8 N14 120.2(7) . . . . ?
C10 N9 B8 N19 -127.2(6) . . . . ?
C10 N9 B8 C2 -8.2(9) . . . . ?
C25 O24 C5 C6 3.3(11) . . . . ?
C25 O24 C5 C4 -176.9(8) . . . . ?
C3 C2 B8 N9 111.4(8) . . . . ?
C3 C2 B8 N14 -10.0(11) . . . . ?
C3 C2 B8 N19 -130.7(8) . . . . ?
C3 C2 C7 C6 -2.2(11) . . . . ?
B8 N9 N13 Ni1 -8.8(7) . . . . ?
B8 N9 N13 C12 174.8(6) . . . . ?
B8 N9 C10 C11 -174.0(6) . . . . ?
B8 N14 N18 Ni1 -7.6(7) . . . . ?
B8 N14 N18 C17 173.1(5) . . . . ?
B8 N14 C15 C16 -171.0(8) . . . . ?
B8 N19 N23 Ni1 -11.9(8) . . . . ?
B8 N19 N23 C22 -176.8(6) . . . . ?
B8 N19 C20 C21 176.1(6) . . . . ?
B8 C2 C3 C4 -175.2(8) . . . . ?
B8 C2 C7 C6 173.3(7) . . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C7 C2 B8 N9 -63.1(7) . . . . ?
C7 C2 B8 N14 175.4(6) . . . . ?
C7 C2 B8 N19 54.7(8) . . . . ?
C7 C6 C5 O24 179.6(7) . . . . ?
C7 C6 C5 C4 -0.1(12) . . . . ?
C15 N14 N18 Ni1 178.2(7) . . . . ?
C15 N14 N18 C17 -1.0(9) . . . . ?
C15 N14 B8 N9 -127.0(10) . . . . ?
C15 N14 B8 N19 118.4(10) . . . . ?
C15 N14 B8 C2 -4.7(12) . . . . ?

_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.732
# start Validation Reply Form
_vrf_PLAT410_6-22-17-zipian_auto 
;
PROBLEM: Short Intra H...H Contact  H3       ..H15      .       1.88 Ang.  
RESPONSE:H atoms placed geometrically.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_22-13_auto
_database_code_depnum_ccdc_archive 'CCDC 2515211'
loop_
_audit_author_name
_audit_author_address
'XiangMing Zhang'
;Fuzhou University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H12 B9 N6 Ni1 O15, 1(H2 O)'
_chemical_formula_sum            'C9 H14 B9 N6 Ni O16'
_chemical_formula_weight         618.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N B O Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   17.9513(8)
_cell_length_b                   17.9513(8)
_cell_length_c                   7.5178(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2098.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    99.97(19)
_cell_measurement_theta_max      55.6650
_cell_measurement_theta_min      4.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.968
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(19)
_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 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  56.00   0.50    1.00    --   67.10 -57.00  60.00  112
  2  ω      5.00  41.00   0.50    1.00    --   67.10 -38.00  60.00   72
  3  ω    -56.00  -7.00   0.50    1.00    --  -69.60  52.00 152.00   98
  4  ω    -18.00   7.00   0.50    1.00    --  -69.60  19.00   0.00   50
  5  ω   -143.00 -53.00   0.50    1.00    --  -69.60 -64.00-123.00  180
  6  ω   -138.00 -90.00   0.50    1.00    --  -69.60 -79.00  31.00   96
  7  ω     -7.00  20.00   0.50    0.25    --   -1.25 -99.00 -30.00   54
  8  ω     -4.00  33.00   0.50    0.25    --   -1.25 -98.00 141.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156194000
_diffrn_orient_matrix_UB_12      0.0205383000
_diffrn_orient_matrix_UB_13      -0.1616614000
_diffrn_orient_matrix_UB_21      0.0821896000
_diffrn_orient_matrix_UB_22      0.0296414000
_diffrn_orient_matrix_UB_23      -0.0453350000
_diffrn_orient_matrix_UB_31      -0.0202789000
_diffrn_orient_matrix_UB_32      -0.0781831000
_diffrn_orient_matrix_UB_33      -0.0599098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2018
_reflns_number_total             2714
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1380P)²+0.8703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.33333) H1A(0.33333) H1B(0.33333)
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11)
3.c Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni Ni 0.666667 0.333333 0.38430(12) 0.0246(4) Uani 1 3 d S T P . .
O7 O 0.58423(18) 0.24078(17) 0.2038(4) 0.0259(7) Uani 1 1 d . . . . .
O8 O 0.51297(18) 0.31320(18) 0.0987(3) 0.0279(7) Uani 1 1 d . . . . .
O5 O 0.53871(19) 0.09625(18) 0.1078(4) 0.0288(7) Uani 1 1 d . . . . .
O2 O 0.4688(2) 0.1723(2) 0.0019(4) 0.0361(8) Uani 1 1 d . . . . .
O14 O 0.4182(2) 0.0303(2) -0.0846(5) 0.0433(9) Uani 1 1 d . . . . .
H14 H 0.437043 -0.003630 -0.100781 0.065 Uiso 1 1 calc R U . . .
N13 N 0.5752(2) 0.3507(2) 0.5039(4) 0.0297(8) Uani 1 1 d . . . . .
N9 N 0.5382(2) 0.3831(2) 0.3924(4) 0.0289(8) Uani 1 1 d . . . . .
C12 C 0.5395(3) 0.3448(3) 0.6636(6) 0.0402(12) Uani 1 1 d . . . . .
H12 H 0.553195 0.324213 0.767933 0.048 Uiso 1 1 calc R U . . .
B6 B 0.5667(3) 0.3932(3) 0.1921(6) 0.0270(10) Uani 1 1 d . . . . .
B2 B 0.5223(3) 0.2436(3) 0.1026(6) 0.0271(11) Uani 1 1 d . . . . .
C10 C 0.4812(3) 0.3955(3) 0.4822(6) 0.0417(12) Uani 1 1 d . . . . .
H10 H 0.446608 0.416781 0.433720 0.050 Uiso 1 1 calc R U . . .
B1 B 0.4761(3) 0.0990(3) 0.0087(7) 0.0312(11) Uani 1 1 d . . . . .
C11 C 0.4809(3) 0.3723(3) 0.6570(6) 0.0423(12) Uani 1 1 d . . . . .
H11 H 0.447385 0.374794 0.752013 0.051 Uiso 1 1 calc R U . . .
O1 O 0.1466(6) -0.0609(6) 0.1883(12) 0.035(2) Uani 0.3333 1 d . . P . .
H1A H 0.132439 -0.089194 0.289973 0.052 Uiso 0.3333 1 d R U P . .
H1B H 0.194389 -0.013894 0.217744 0.052 Uiso 0.3333 1 d R U 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
Ni O7 2.082(3) . ?
Ni O7 2.082(3) 3_665 ?
Ni O7 2.082(3) 2_655 ?
Ni N13 2.029(4) . ?
Ni N13 2.029(4) 2_655 ?
Ni N13 2.029(4) 3_665 ?
O7 B6 1.455(6) 2_655 ?
O7 B2 1.369(5) . ?
O8 B6 1.449(6) . ?
O8 B2 1.342(6) . ?
O5 B6 1.458(6) 2_655 ?
O5 B1 1.370(6) . ?
O2 B2 1.380(6) . ?
O2 B1 1.386(6) . ?
O14 H14 0.8400 . ?
O14 B1 1.347(6) . ?
N13 N9 1.366(5) . ?
N13 C12 1.339(5) . ?
N9 B6 1.572(5) . ?
N9 C10 1.334(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
O1 H1A 0.8819 . ?
O1 H1B 0.8798 . ?

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
O7 Ni O7 82.09(12) . 3_665 ?
O7 Ni O7 82.09(12) 2_655 . ?
O7 Ni O7 82.09(12) 2_655 3_665 ?
N13 Ni O7 79.32(12) . 3_665 ?
N13 Ni O7 96.01(13) . . ?
N13 Ni O7 96.01(13) 2_655 2_655 ?
N13 Ni O7 161.39(13) . 2_655 ?
N13 Ni O7 79.32(12) 2_655 . ?
N13 Ni O7 161.39(13) 3_665 . ?
N13 Ni O7 96.01(13) 3_665 3_665 ?
N13 Ni O7 79.32(12) 3_665 2_655 ?
N13 Ni O7 161.39(13) 2_655 3_665 ?
N13 Ni N13 101.84(12) 3_665 . ?
N13 Ni N13 101.84(12) 2_655 . ?
N13 Ni N13 101.84(12) 2_655 3_665 ?
B6 O7 Ni 108.6(2) 2_655 . ?
B2 O7 Ni 126.8(3) . . ?
B2 O7 B6 124.4(3) . 2_655 ?
B2 O8 B6 125.5(4) . . ?
B1 O5 B6 121.0(4) . 2_655 ?
B2 O2 B1 120.5(4) . . ?
B1 O14 H14 109.5 . . ?
N9 N13 Ni 113.3(2) . . ?
C12 N13 Ni 140.9(3) . . ?
C12 N13 N9 105.6(4) . . ?
N13 N9 B6 116.0(3) . . ?
C10 N9 N13 109.7(4) . . ?
C10 N9 B6 134.3(4) . . ?
N13 C12 H12 124.4 . . ?
N13 C12 C11 111.2(4) . . ?
C11 C12 H12 124.4 . . ?
O7 B6 O5 111.5(4) 3_665 3_665 ?
O7 B6 N9 103.1(3) 3_665 . ?
O8 B6 O7 113.7(3) . 3_665 ?
O8 B6 O5 108.8(4) . 3_665 ?
O8 B6 N9 109.5(3) . . ?
O5 B6 N9 110.3(3) 3_665 . ?
O7 B2 O2 118.2(4) . . ?
O8 B2 O7 121.9(4) . . ?
O8 B2 O2 119.9(4) . . ?
N9 C10 H10 125.7 . . ?
N9 C10 C11 108.6(5) . . ?
C11 C10 H10 125.7 . . ?
O5 B1 O2 121.6(4) . . ?
O14 B1 O5 121.4(4) . . ?
O14 B1 O2 117.0(4) . . ?
C12 C11 C10 104.9(4) . . ?
C12 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
H1A O1 H1B 101.3 . . ?

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
Ni O7 B2 O8 6.0(6) . . . . ?
Ni O7 B2 O2 -174.4(3) . . . . ?
Ni N13 N9 B6 5.1(4) . . . . ?
Ni N13 N9 C10 -177.8(3) . . . . ?
Ni N13 C12 C11 176.0(4) . . . . ?
N13 N9 B6 O7 -34.3(4) . . . 3_665 ?
N13 N9 B6 O8 87.0(4) . . . . ?
N13 N9 B6 O5 -153.4(4) . . . 3_665 ?
N13 N9 C10 C11 0.9(5) . . . . ?
N13 C12 C11 C10 0.4(6) . . . . ?
N9 N13 C12 C11 0.1(5) . . . . ?
N9 C10 C11 C12 -0.8(6) . . . . ?
C12 N13 N9 B6 -177.7(4) . . . . ?
C12 N13 N9 C10 -0.6(5) . . . . ?
B6 O7 B2 O8 -169.5(4) 2_655 . . . ?
B6 O7 B2 O2 10.1(6) 2_655 . . . ?
B6 O8 B2 O7 2.2(6) . . . . ?
B6 O8 B2 O2 -177.4(4) . . . . ?
B6 O5 B1 O2 -7.8(6) 2_655 . . . ?
B6 O5 B1 O14 173.0(4) 2_655 . . . ?
B6 N9 C10 C11 177.3(4) . . . . ?
B2 O8 B6 O7 34.9(5) . . . 3_665 ?
B2 O8 B6 O5 159.7(4) . . . 3_665 ?
B2 O8 B6 N9 -79.8(5) . . . . ?
B2 O2 B1 O5 -3.3(7) . . . . ?
B2 O2 B1 O14 176.0(4) . . . . ?
C10 N9 B6 O7 149.4(5) . . . 3_665 ?
C10 N9 B6 O8 -89.3(6) . . . . ?
C10 N9 B6 O5 30.3(7) . . . 3_665 ?
B1 O2 B2 O7 2.3(6) . . . . ?
B1 O2 B2 O8 -178.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 263 electrons were 
found in a volume of 915Å³ in 1 void per unit cell. 
This is consistent with the presence of 
13[H2O] per Unit Cell 
which account for 260 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 0.000 -0.606 915.0 262.8 '26 H2O'

_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 1.601
_oxdiff_exptl_absorpt_empirical_full_min 0.537
####################################################################### 
# 
# 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_boc-22-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2515212'
loop_
_audit_author_name
_audit_author_address
'XiangMing Zhang'
;Fuzhou University
China
;
_audit_update_record             
;
2025-12-11 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni(II)2[B3O3(OH)2Qi(Pz)2]2
_chemical_formula_moiety         'C36 H36 B6 N14 Ni2 O10'
_chemical_formula_sum            'C36 H36 B6 N14 Ni2 O10'
_chemical_formula_weight         1007.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N B O 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'
B B 0.0013 0.0007 '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      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                   18.5281(7)
_cell_length_b                   16.6027(6)
_cell_length_c                   14.4927(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.728(3)
_cell_angle_gamma                90
_cell_volume                     4435.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11834
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      32.4890
_cell_measurement_theta_min      2.0870
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       
'All reagents were of analytical grade and were subjected to ultrasonic dissolution prior to the solvothermal reaction.'
_exptl_crystal_recrystallization_method 
'It remains stable under a wide range of conditions and exhibits high purity.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66028
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.790
_diffrn_reflns_theta_min         1.651
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_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 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 111.00   0.50    0.96    --   33.08-178.00   0.00  124
  2  ω     69.00 106.00   0.50    0.96    --   33.08-178.00  90.00   74
  3  ω   -116.00 -59.00   0.50    0.96    --  -32.30 -23.00  -2.00  114
  4  ω    -27.00  50.00   0.50    0.96    --  -32.30  23.00 162.00  154
  5  ω    -14.00  11.00   0.50    0.96    --   33.08 -99.00   0.00   50
  6  ω    -51.00  29.00   0.50    0.96    --   33.08 -23.00  -2.00  160
  7  ω     49.00  77.00   0.50    0.96    --   33.08 -99.00   0.00   56
  8  ω     47.00  74.00   0.50    0.96    --   33.08 -99.00-180.00   54
  9  ω    -14.00  11.00   0.50    0.96    --   33.08 -99.00-180.00   50
 10  ω   -117.00 -42.00   0.50    0.96    --  -32.30 178.00  30.00  150
 11  ω      7.00  88.00   0.50    0.96    --   33.08  77.00-120.00  162
 12  ω     67.00  93.00   0.50    0.96    --   33.08  57.00 -60.00   52
 13  ω     -5.00 115.00   0.50    0.96    --   33.08  23.00 162.00  240
 14  ω     80.00 115.00   0.50    0.96    --   33.08 178.00 120.00   70
 15  ω     82.00 111.00   0.50    0.96    --   33.08 178.00-150.00   58
 16  ω     50.00  76.00   0.50    0.96    --   33.08 178.00-150.00   52
 17  ω     49.00  78.00   0.50    0.96    --   33.08 178.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0017951000
_diffrn_orient_matrix_UB_12      0.0258180000
_diffrn_orient_matrix_UB_13      0.0386917000
_diffrn_orient_matrix_UB_21      -0.0113568000
_diffrn_orient_matrix_UB_22      -0.0328672000
_diffrn_orient_matrix_UB_23      0.0263292000
_diffrn_orient_matrix_UB_31      0.0367067000
_diffrn_orient_matrix_UB_32      -0.0088771000
_diffrn_orient_matrix_UB_33      0.0151412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6376
_reflns_number_total             11461
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         11461
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.974
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 Ni2-H5
 2.730089 with sigma of 0.02
 B3-H5
 1.942398 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni2 Ni 0.73081(2) 0.68257(2) 0.35470(2) 0.01436(6) Uani 1 1 d D . . . .
O2 O 0.90942(7) 0.54437(8) 0.46876(9) 0.0155(3) Uani 1 1 d . . . . .
O5 O 0.82896(7) 0.75465(8) 0.55452(10) 0.0157(3) Uani 1 1 d D . . . .
H5 H 0.8186(12) 0.7697(10) 0.4961(8) 0.024 Uiso 1 1 d D U . . .
O4 O 0.80953(7) 0.63951(8) 0.45441(9) 0.0138(2) Uani 1 1 d . . . . .
O3 O 0.88879(7) 0.63013(8) 0.59637(9) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.99474(7) 0.55542(9) 0.60278(10) 0.0185(3) Uani 1 1 d . . . . .
H1 H 1.015951 0.521281 0.572289 0.028 Uiso 1 1 calc R U . . .
N4 N 0.85063(9) 0.58473(10) 0.31525(11) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.65296(9) 0.70882(10) 0.24470(12) 0.0173(3) Uani 1 1 d . . . . .
N7 N 0.75883(9) 0.64428(10) 0.60814(12) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.79954(9) 0.63229(10) 0.26923(11) 0.0169(3) Uani 1 1 d . . . . .
N6 N 0.72285(10) 0.70426(11) 0.64895(12) 0.0195(3) Uani 1 1 d . . . . .
N5 N 0.67430(9) 0.57405(10) 0.38334(12) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.60838(9) 0.77353(11) 0.23951(13) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.89724(11) 0.55826(13) 0.25639(15) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.65824(11) 0.43074(12) 0.41115(14) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.80811(11) 0.41243(12) 0.43000(14) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.81585(12) 0.63704(13) 0.18133(14) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.78177(10) 0.49025(12) 0.41781(13) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.70448(11) 0.49915(12) 0.40375(13) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.68945(12) 0.35301(13) 0.42520(16) 0.0227(4) Uani 1 1 d . . . . .
C4 C 0.60259(11) 0.58163(13) 0.37582(16) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.56110(12) 0.77105(14) 0.16325(15) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.72996(12) 0.57269(13) 0.62674(15) 0.0222(4) Uani 1 1 d . . . . .
C18 C 0.57487(12) 0.70210(14) 0.11584(16) 0.0232(4) Uani 1 1 d . . . . .
C9 C 0.76311(12) 0.34395(13) 0.43189(15) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.87704(12) 0.59154(14) 0.16960(15) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.63264(12) 0.66544(13) 0.16872(15) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.58254(12) 0.44180(14) 0.40145(17) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.67307(13) 0.58458(14) 0.67908(16) 0.0274(5) Uani 1 1 d . . . . .
H14 H 0.642171 0.545060 0.701645 0.033 Uiso 1 1 calc R U . . .
C5 C 0.55442(12) 0.51713(14) 0.38493(17) 0.0252(5) Uani 1 1 d . . . . .
B1 B 0.93041(12) 0.57597(13) 0.55499(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.67091(14) 0.66802(15) 0.69167(18) 0.0287(5) Uani 1 1 d . . . . .
B3 B 0.82370(11) 0.66636(13) 0.54846(15) 0.0148(4) Uani 1 1 d D . . . .
B2 B 0.83879(12) 0.56543(13) 0.41922(15) 0.0150(4) Uani 1 1 d . . . . .
H19 H 0.6530(11) 0.6175(14) 0.1578(15) 0.010(5) Uiso 1 1 d . . . . .
H6 H 0.5541(12) 0.3992(16) 0.4073(16) 0.018(6) Uiso 1 1 d . . . . .
H1A H 0.6080(13) 0.8100(16) 0.2857(19) 0.021(6) Uiso 1 1 d . . . . .
H8 H 0.6576(13) 0.3105(16) 0.4273(17) 0.020(6) Uiso 1 1 d . . . . .
H18 H 0.5510(15) 0.6845(18) 0.062(2) 0.037(8) Uiso 1 1 d . . . . .
H4 H 0.5856(13) 0.6375(17) 0.3591(18) 0.030(7) Uiso 1 1 d . . . . .
H10 H 0.8626(14) 0.4048(17) 0.4416(19) 0.032(7) Uiso 1 1 d . . . . .
H5A H 0.5034(15) 0.5282(19) 0.376(2) 0.041(8) Uiso 1 1 d . . . . .
H16 H 0.5307(14) 0.8113(17) 0.1482(19) 0.026(7) Uiso 1 1 d . . . . .
H9 H 0.7853(13) 0.2925(17) 0.4375(18) 0.026(7) Uiso 1 1 d . . . . .
H1B H 0.7882(13) 0.6666(16) 0.1373(17) 0.018(6) Uiso 1 1 d . . . . .
H13 H 0.7498(14) 0.5256(18) 0.6107(19) 0.032(7) Uiso 1 1 d . . . . .
H3 H 0.9343(13) 0.5230(16) 0.2769(17) 0.023(7) Uiso 1 1 d . . . . .
H15 H 0.6372(15) 0.6992(18) 0.725(2) 0.036(8) Uiso 1 1 d . . . . .
H2 H 0.9015(14) 0.5849(17) 0.1132(19) 0.031(7) Uiso 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
Ni2 O5 2.0819(14) 7_666 ?
Ni2 O4 2.0750(13) . ?
Ni2 N2 2.0864(16) . ?
Ni2 N3 2.0414(17) . ?
Ni2 N6 2.0687(18) 7_666 ?
Ni2 N5 2.1451(17) . ?
O2 B1 1.375(3) . ?
O2 B2 1.471(2) . ?
O5 H5 0.885(9) . ?
O5 B3 1.471(2) . ?
O4 B3 1.433(3) . ?
O4 B2 1.457(2) . ?
O3 B1 1.362(3) . ?
O3 B3 1.460(2) . ?
O1 H1 0.8400 . ?
O1 B1 1.361(2) . ?
N4 N3 1.356(2) . ?
N4 C3 1.347(3) . ?
N4 B2 1.577(3) . ?
N2 N1 1.353(2) . ?
N2 C19 1.338(3) . ?
N7 N6 1.365(2) . ?
N7 C13 1.342(3) . ?
N7 B3 1.592(3) . ?
N3 C1 1.341(3) . ?
N6 C15 1.338(3) . ?
N5 C12 1.383(3) . ?
N5 C4 1.328(3) . ?
N1 C16 1.341(3) . ?
N1 H1A 0.90(3) . ?
C3 C2 1.391(3) . ?
C3 H3 0.93(3) . ?
C7 C12 1.433(3) . ?
C7 C8 1.421(3) . ?
C7 C6 1.408(3) . ?
C10 C11 1.386(3) . ?
C10 C9 1.412(3) . ?
C10 H10 1.01(3) . ?
C1 C2 1.387(3) . ?
C1 H1B 0.92(3) . ?
C11 C12 1.434(3) . ?
C11 B2 1.634(3) . ?
C8 C9 1.367(3) . ?
C8 H8 0.92(2) . ?
C4 C5 1.409(3) . ?
C4 H4 1.00(3) . ?
C16 C18 1.372(3) . ?
C16 H16 0.89(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.90(3) . ?
C18 C19 1.393(3) . ?
C18 H18 0.90(3) . ?
C9 H9 0.95(3) . ?
C2 H2 0.98(3) . ?
C19 H19 0.90(2) . ?
C6 C5 1.367(3) . ?
C6 H6 0.89(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(3) . ?
C5 H5A 0.96(3) . ?
C15 H15 0.97(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 Ni2 N2 90.43(6) 7_666 . ?
O5 Ni2 N5 89.86(6) 7_666 . ?
O4 Ni2 O5 96.52(5) . 7_666 ?
O4 Ni2 N2 171.25(6) . . ?
O4 Ni2 N5 84.18(6) . . ?
N2 Ni2 N5 90.55(7) . . ?
N3 Ni2 O5 172.52(6) . 7_666 ?
N3 Ni2 O4 81.03(6) . . ?
N3 Ni2 N2 92.71(7) . . ?
N3 Ni2 N6 94.03(7) . 7_666 ?
N3 Ni2 N5 96.89(7) . . ?
N6 Ni2 O5 79.03(6) 7_666 7_666 ?
N6 Ni2 O4 93.79(6) 7_666 . ?
N6 Ni2 N2 92.74(7) 7_666 . ?
N6 Ni2 N5 168.42(7) 7_666 . ?
B1 O2 B2 120.68(15) . . ?
Ni2 O5 H5 112.6(15) 7_666 . ?
B3 O5 Ni2 120.02(12) . 7_666 ?
B3 O5 H5 102.6(11) . . ?
B3 O4 Ni2 127.19(11) . . ?
B3 O4 B2 123.80(15) . . ?
B2 O4 Ni2 107.90(11) . . ?
B1 O3 B3 122.66(16) . . ?
B1 O1 H1 109.5 . . ?
N3 N4 B2 115.56(15) . . ?
C3 N4 N3 109.80(16) . . ?
C3 N4 B2 134.27(16) . . ?
N1 N2 Ni2 125.46(13) . . ?
C19 N2 Ni2 129.25(14) . . ?
C19 N2 N1 105.16(16) . . ?
N6 N7 B3 119.67(16) . . ?
C13 N7 N6 109.72(17) . . ?
C13 N7 B3 130.60(17) . . ?
N4 N3 Ni2 112.75(12) . . ?
C1 N3 Ni2 139.99(14) . . ?
C1 N3 N4 106.81(16) . . ?
N7 N6 Ni2 115.44(13) . 7_666 ?
C15 N6 Ni2 137.71(16) . 7_666 ?
C15 N6 N7 106.09(18) . . ?
C12 N5 Ni2 126.99(13) . . ?
C4 N5 Ni2 114.09(14) . . ?
C4 N5 C12 118.85(18) . . ?
N2 N1 H1A 122.7(16) . . ?
C16 N1 N2 111.50(18) . . ?
C16 N1 H1A 125.4(16) . . ?
N4 C3 C2 108.16(18) . . ?
N4 C3 H3 120.2(16) . . ?
C2 C3 H3 131.6(16) . . ?
C8 C7 C12 119.53(19) . . ?
C6 C7 C12 119.10(19) . . ?
C6 C7 C8 121.3(2) . . ?
C11 C10 C9 123.50(19) . . ?
C11 C10 H10 118.0(16) . . ?
C9 C10 H10 118.4(16) . . ?
N3 C1 C2 110.43(18) . . ?
N3 C1 H1B 121.9(16) . . ?
C2 C1 H1B 127.7(16) . . ?
C10 C11 C12 116.63(17) . . ?
C10 C11 B2 119.43(17) . . ?
C12 C11 B2 123.94(16) . . ?
N5 C12 C7 119.77(17) . . ?
N5 C12 C11 119.99(17) . . ?
C7 C12 C11 120.25(17) . . ?
C7 C8 H8 116.5(15) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 123.5(15) . . ?
N5 C4 C5 123.9(2) . . ?
N5 C4 H4 113.3(15) . . ?
C5 C4 H4 122.7(15) . . ?
N1 C16 C18 107.44(19) . . ?
N1 C16 H16 121.7(18) . . ?
C18 C16 H16 130.6(18) . . ?
N7 C13 C14 109.1(2) . . ?
N7 C13 H13 122.3(18) . . ?
C14 C13 H13 128.3(18) . . ?
C16 C18 C19 105.08(19) . . ?
C16 C18 H18 126.9(19) . . ?
C19 C18 H18 128.0(19) . . ?
C10 C9 H9 118.3(16) . . ?
C8 C9 C10 119.83(19) . . ?
C8 C9 H9 121.8(16) . . ?
C3 C2 H2 127.3(16) . . ?
C1 C2 C3 104.77(19) . . ?
C1 C2 H2 127.9(16) . . ?
N2 C19 C18 110.81(19) . . ?
N2 C19 H19 122.1(14) . . ?
C18 C19 H19 127.0(14) . . ?
C7 C6 H6 118.6(16) . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 121.7(16) . . ?
C13 C14 H14 127.8 . . ?
C13 C14 C15 104.4(2) . . ?
C15 C14 H14 127.8 . . ?
C4 C5 H5A 118.0(19) . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5A 123.4(19) . . ?
O3 B1 O2 122.06(17) . . ?
O1 B1 O2 121.39(18) . . ?
O1 B1 O3 116.55(17) . . ?
N6 C15 C14 110.7(2) . . ?
N6 C15 H15 120.9(18) . . ?
C14 C15 H15 128.3(18) . . ?
O5 B3 N7 104.24(15) . . ?
O4 B3 O5 111.81(16) . . ?
O4 B3 O3 112.86(16) . . ?
O4 B3 N7 111.62(16) . . ?
O3 B3 O5 109.60(16) . . ?
O3 B3 N7 106.22(16) . . ?
O2 B2 N4 108.24(15) . . ?
O2 B2 C11 111.54(16) . . ?
O4 B2 O2 111.95(16) . . ?
O4 B2 N4 104.78(15) . . ?
O4 B2 C11 112.74(16) . . ?
N4 B2 C11 107.14(15) . . ?

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
Ni2 O5 B3 O4 129.59(13) 7_666 . . . ?
Ni2 O5 B3 O3 -104.49(15) 7_666 . . . ?
Ni2 O5 B3 N7 8.86(18) 7_666 . . . ?
Ni2 O4 B3 O5 -48.7(2) . . . . ?
Ni2 O4 B3 O3 -172.77(11) . . . . ?
Ni2 O4 B3 N7 67.7(2) . . . . ?
Ni2 O4 B2 O2 161.37(13) . . . . ?
Ni2 O4 B2 N4 44.29(16) . . . . ?
Ni2 O4 B2 C11 -71.88(16) . . . . ?
Ni2 N2 N1 C16 -175.89(15) . . . . ?
Ni2 N2 C19 C18 175.55(15) . . . . ?
Ni2 N3 C1 C2 172.14(18) . . . . ?
Ni2 N6 C15 C14 -168.80(17) 7_666 . . . ?
Ni2 N5 C12 C7 -173.16(14) . . . . ?
Ni2 N5 C12 C11 7.1(3) . . . . ?
Ni2 N5 C4 C5 175.30(18) . . . . ?
N4 N3 C1 C2 0.9(2) . . . . ?
N4 C3 C2 C1 -1.1(3) . . . . ?
N2 N1 C16 C18 -0.1(3) . . . . ?
N7 N6 C15 C14 0.2(3) . . . . ?
N7 C13 C14 C15 -1.0(3) . . . . ?
N3 N4 C3 C2 1.7(2) . . . . ?
N3 N4 B2 O2 -156.73(15) . . . . ?
N3 N4 B2 O4 -37.1(2) . . . . ?
N3 N4 B2 C11 82.86(19) . . . . ?
N3 C1 C2 C3 0.1(3) . . . . ?
N6 N7 C13 C14 1.2(2) . . . . ?
N6 N7 B3 O5 0.7(2) . . . . ?
N6 N7 B3 O4 -120.12(18) . . . . ?
N6 N7 B3 O3 116.48(18) . . . . ?
N5 C4 C5 C6 -0.8(4) . . . . ?
N1 N2 C19 C18 -0.5(3) . . . . ?
N1 C16 C18 C19 -0.2(3) . . . . ?
C3 N4 N3 Ni2 -175.52(14) . . . . ?
C3 N4 N3 C1 -1.6(2) . . . . ?
C3 N4 B2 O2 31.1(3) . . . . ?
C3 N4 B2 O4 150.7(2) . . . . ?
C3 N4 B2 C11 -89.3(2) . . . . ?
C7 C8 C9 C10 3.5(3) . . . . ?
C7 C6 C5 C4 1.5(4) . . . . ?
C10 C11 C12 N5 -174.57(18) . . . . ?
C10 C11 C12 C7 5.7(3) . . . . ?
C10 C11 B2 O2 -22.4(2) . . . . ?
C10 C11 B2 O4 -149.35(17) . . . . ?
C10 C11 B2 N4 95.9(2) . . . . ?
C11 C10 C9 C8 -2.7(3) . . . . ?
C12 N5 C4 C5 -1.8(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C12 C7 C6 C5 0.2(3) . . . . ?
C12 C11 B2 O2 158.17(17) . . . . ?
C12 C11 B2 O4 31.2(3) . . . . ?
C12 C11 B2 N4 -83.5(2) . . . . ?
C8 C7 C12 N5 175.29(19) . . . . ?
C8 C7 C12 C11 -5.0(3) . . . . ?
C8 C7 C6 C5 -177.8(2) . . . . ?
C4 N5 C12 C7 3.5(3) . . . . ?
C4 N5 C12 C11 -176.22(19) . . . . ?
C16 C18 C19 N2 0.5(3) . . . . ?
C13 N7 N6 Ni2 170.99(14) . . . 7_666 ?
C13 N7 N6 C15 -0.8(2) . . . . ?
C13 N7 B3 O5 179.89(19) . . . . ?
C13 N7 B3 O4 59.0(3) . . . . ?
C13 N7 B3 O3 -64.4(3) . . . . ?
C13 C14 C15 N6 0.5(3) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C9 C10 C11 B2 178.55(19) . . . . ?
C19 N2 N1 C16 0.4(2) . . . . ?
C6 C7 C12 N5 -2.8(3) . . . . ?
C6 C7 C12 C11 177.0(2) . . . . ?
C6 C7 C8 C9 178.3(2) . . . . ?
B1 O2 B2 O4 20.0(3) . . . . ?
B1 O2 B2 N4 134.97(17) . . . . ?
B1 O2 B2 C11 -107.4(2) . . . . ?
B1 O3 B3 O5 -125.99(19) . . . . ?
B1 O3 B3 O4 -0.7(3) . . . . ?
B1 O3 B3 N7 121.95(19) . . . . ?
B3 O4 B2 O2 -29.9(3) . . . . ?
B3 O4 B2 N4 -146.99(16) . . . . ?
B3 O4 B2 C11 96.8(2) . . . . ?
B3 O3 B1 O2 -7.8(3) . . . . ?
B3 O3 B1 O1 171.16(17) . . . . ?
B3 N7 N6 Ni2 -9.7(2) . . . 7_666 ?
B3 N7 N6 C15 178.48(18) . . . . ?
B3 N7 C13 C14 -178.0(2) . . . . ?
B2 O2 B1 O3 -2.8(3) . . . . ?
B2 O2 B1 O1 178.23(18) . . . . ?
B2 O4 B3 O5 144.85(17) . . . . ?
B2 O4 B3 O3 20.7(3) . . . . ?
B2 O4 B3 N7 -98.8(2) . . . . ?
B2 N4 N3 Ni2 10.4(2) . . . . ?
B2 N4 N3 C1 -175.67(17) . . . . ?
B2 N4 C3 C2 174.2(2) . . . . ?
B2 C11 C12 N5 4.9(3) . . . . ?
B2 C11 C12 C7 -174.83(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 460Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.75[CH3CN] per Unit Cell 
which account for 66 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 0.244 0.750 114.5 17.2 '0.75 CH3CN'
2 0.000 0.756 0.250 114.5 17.2 '0.75 CH3CN'
3 0.500 0.256 0.250 114.5 17.2 '0.75 CH3CN'
4 0.500 0.744 0.750 114.5 17.2 '0.75 CH3CN'

_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.910
