# Supplementary Information (SI) for Dalton Transactions.
# 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_exp_9323
_database_code_depnum_ccdc_archive 'CCDC 2529542'
loop_
_audit_author_name
_audit_author_address
'Mingcheng Ge'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-04-10 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C18 H23 Mn0.5 N6), 2(B F4)'
_chemical_formula_sum            'C36 H46 B2 F8 Mn N12'
_chemical_formula_weight         875.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.4551(14)
_cell_length_b                   14.660(2)
_cell_length_c                   17.989(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.662(17)
_cell_angle_gamma                90.00
_cell_volume                     2157.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    644
_cell_measurement_temperature    118.95(10)
_cell_measurement_theta_max      19.8220
_cell_measurement_theta_min      3.7750
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17771
_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_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      118.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.5997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00   15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -19.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000 -120.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0333228000
_diffrn_orient_matrix_UB_12      0.0342738000
_diffrn_orient_matrix_UB_13      0.0200267000
_diffrn_orient_matrix_UB_21      0.0645029000
_diffrn_orient_matrix_UB_22      -0.0061851000
_diffrn_orient_matrix_UB_23      0.0324403000
_diffrn_orient_matrix_UB_31      0.0459819000
_diffrn_orient_matrix_UB_32      0.0335608000
_diffrn_orient_matrix_UB_33      -0.0144279000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1677
_reflns_number_total             3781
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.1252
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1275P)²+11.1227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3692
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.0000 0.0343(6) Uani 1 2 d S . .
N1 N 0.7002(9) 0.5182(5) 0.1097(4) 0.038(2) Uani 1 1 d . . .
N6 N 0.7252(10) 0.2583(5) -0.0790(5) 0.043(2) Uani 1 1 d U . .
N3 N 0.3764(9) 0.3987(5) 0.0619(5) 0.039(2) Uani 1 1 d . . .
N5 N 0.6552(9) 0.3870(5) -0.0334(5) 0.0359(19) Uani 1 1 d . . .
C4 C 1.0933(10) 0.6035(7) 0.2197(6) 0.042(2) Uani 1 1 d . . .
H4A H 1.1787 0.5587 0.2436 0.051 Uiso 1 1 calc R . .
H4B H 1.1287 0.6340 0.1776 0.051 Uiso 1 1 calc R . .
C7 C 0.3856(11) 0.3083(6) 0.0624(6) 0.040(2) Uani 1 1 d . . .
H7 H 0.4463 0.2741 0.0342 0.048 Uiso 1 1 calc R . .
N4 N 0.2988(10) 0.2712(5) 0.1075(5) 0.042(2) Uani 1 1 d . . .
C10 C 0.2810(13) 0.1712(7) 0.1204(6) 0.050(3) Uani 1 1 d . . .
H10A H 0.3277 0.1364 0.0839 0.060 Uiso 1 1 calc R . .
H10B H 0.1634 0.1559 0.1101 0.060 Uiso 1 1 calc R . .
C14 C 0.8194(11) 0.3736(7) -0.0056(6) 0.039(2) Uani 1 1 d . . .
H14 H 0.8916 0.4137 0.0283 0.047 Uiso 1 1 calc R . .
C3 C 0.8886(12) 0.4754(7) 0.2163(6) 0.045(3) Uani 1 1 d . . .
H3 H 0.9444 0.4426 0.2608 0.054 Uiso 1 1 calc R . .
N2 N 0.9398(9) 0.5541(5) 0.1868(4) 0.0388(19) Uani 1 1 d . . .
C2 C 0.7421(12) 0.4555(7) 0.1682(5) 0.045(3) Uani 1 1 d . . .
H2 H 0.6765 0.4047 0.1740 0.054 Uiso 1 1 calc R . .
C16 C 0.7067(14) 0.1680(7) -0.1174(7) 0.057(3) Uani 1 1 d U A .
H16A H 0.7853 0.1623 -0.1497 0.068 Uiso 1 1 calc R . .
H16B H 0.5948 0.1615 -0.1510 0.068 Uiso 1 1 calc R . .
C8 C 0.2763(11) 0.4180(7) 0.1100(5) 0.041(2) Uani 1 1 d . . .
H8 H 0.2449 0.4777 0.1211 0.050 Uiso 1 1 calc R . .
C1 C 0.8236(11) 0.5751(6) 0.1235(5) 0.037(2) Uani 1 1 d . . .
H1 H 0.8300 0.6261 0.0918 0.044 Uiso 1 1 calc R . .
C13 C 0.6023(11) 0.3154(6) -0.0777(5) 0.035(2) Uani 1 1 d . . .
H13 H 0.4917 0.3059 -0.1051 0.043 Uiso 1 1 calc R . .
C15 C 0.8633(12) 0.2955(7) -0.0334(6) 0.043(3) Uani 1 1 d . . .
H15 H 0.9705 0.2708 -0.0232 0.051 Uiso 1 1 calc R . .
C9 C 0.2289(12) 0.3400(7) 0.1396(6) 0.045(3) Uani 1 1 d . . .
C11 C 0.3663(13) 0.1433(7) 0.2018(6) 0.051(3) Uani 1 1 d . . .
H11 H 0.3408 0.1772 0.2423 0.061 Uiso 1 1 calc R . .
C5 C 1.0814(15) 0.6720(11) 0.2774(10) 0.096(6) Uani 1 1 d . . .
H5 H 0.9927 0.7130 0.2601 0.115 Uiso 1 1 calc R . .
C12 C 0.4699(14) 0.0780(9) 0.2211(8) 0.070(4) Uani 1 1 d . . .
H12A H 0.4992 0.0422 0.1826 0.084 Uiso 1 1 calc R . .
H12B H 0.5172 0.0654 0.2739 0.084 Uiso 1 1 calc R . .
C17 C 0.7392(17) 0.0927(8) -0.0555(9) 0.076(3) Uani 1 1 d DU . .
H17 H 0.6614 0.0841 -0.0261 0.091 Uiso 0.70(2) 1 calc PR A 1
H17A H 0.8499 0.0735 -0.0395 0.091 Uiso 0.30(2) 1 calc PR A 2
C18 C 0.867(3) 0.0409(14) -0.0416(14) 0.104(6) Uani 0.70(2) 1 d PDU A 1
H18A H 0.8698 -0.0132 -0.0121 0.125 Uiso 0.70(2) 1 calc PR A 1
H18B H 0.9581 0.0568 -0.0608 0.125 Uiso 0.70(2) 1 calc PR A 1
F2 F 0.2153(11) 0.4375(5) 0.3554(5) 0.118(4) Uani 1 1 d . . .
F3 F 0.3536(14) 0.3520(7) 0.4455(5) 0.130(4) Uani 1 1 d . . .
B1 B 0.2290(19) 0.3507(11) 0.3773(9) 0.064(4) Uani 1 1 d . . .
F1 F 0.2867(10) 0.2992(6) 0.3270(5) 0.101(3) Uani 1 1 d . . .
F4 F 0.098(2) 0.3193(10) 0.3867(13) 0.255(10) Uani 1 1 d . . .
C6 C 1.1611(17) 0.6878(11) 0.3428(9) 0.088(5) Uani 1 1 d . . .
H6A H 1.2527 0.6508 0.3657 0.106 Uiso 1 1 calc R . .
H6B H 1.1314 0.7370 0.3708 0.106 Uiso 1 1 calc R . .
C19 C 0.641(6) 0.051(3) -0.021(3) 0.104(6) Uani 0.30(2) 1 d PD A 2
H19A H 0.6746 -0.0045 0.0055 0.125 Uiso 0.30(2) 1 calc PR A 2
H19B H 0.5368 0.0759 -0.0230 0.125 Uiso 0.30(2) 1 calc PR A 2


_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
Mn1 N1 2.267(7) . ?
Mn1 N1 2.267(7) 3_665 ?
Mn1 N3 2.263(8) 3_665 ?
Mn1 N3 2.263(8) . ?
Mn1 N5 2.285(7) . ?
Mn1 N5 2.285(7) 3_665 ?
N1 C2 1.375(12) . ?
N1 C1 1.309(11) . ?
N6 C16 1.484(12) . ?
N6 C13 1.339(11) . ?
N6 C15 1.360(12) . ?
N3 C7 1.329(11) . ?
N3 C8 1.385(12) . ?
N5 C14 1.365(11) . ?
N5 C13 1.326(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N2 1.473(11) . ?
C4 C5 1.465(15) . ?
C7 H7 0.9500 . ?
C7 N4 1.340(11) . ?
N4 C10 1.497(12) . ?
N4 C9 1.369(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.338(13) . ?
C3 H3 0.9500 . ?
C3 N2 1.385(12) . ?
C3 C2 1.352(13) . ?
N2 C1 1.338(11) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.542(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(13) . ?
C1 H1 0.9500 . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.285(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.221(18) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C17 H17 0.9500 . ?
C17 H17A 0.9500 . ?
C17 C18 1.29(2) . ?
C17 C19 1.30(3) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
F2 B1 1.329(16) . ?
F3 B1 1.401(17) . ?
B1 F1 1.360(16) . ?
B1 F4 1.249(18) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C19 H19A 0.9500 . ?
C19 H19B 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
N1 Mn1 N1 180.0(3) 3_665 . ?
N1 Mn1 N5 87.8(3) 3_665 3_665 ?
N1 Mn1 N5 92.2(3) . 3_665 ?
N1 Mn1 N5 92.2(3) 3_665 . ?
N1 Mn1 N5 87.8(3) . . ?
N3 Mn1 N1 90.8(3) . 3_665 ?
N3 Mn1 N1 90.8(3) 3_665 . ?
N3 Mn1 N1 89.2(3) 3_665 3_665 ?
N3 Mn1 N1 89.2(3) . . ?
N3 Mn1 N3 180.0(3) 3_665 . ?
N3 Mn1 N5 91.2(3) . . ?
N3 Mn1 N5 91.2(3) 3_665 3_665 ?
N3 Mn1 N5 88.8(3) . 3_665 ?
N3 Mn1 N5 88.8(3) 3_665 . ?
N5 Mn1 N5 180.0(4) 3_665 . ?
C2 N1 Mn1 125.3(6) . . ?
C1 N1 Mn1 128.6(7) . . ?
C1 N1 C2 104.1(8) . . ?
C13 N6 C16 125.2(8) . . ?
C13 N6 C15 106.9(8) . . ?
C15 N6 C16 127.7(8) . . ?
C7 N3 Mn1 128.6(7) . . ?
C7 N3 C8 104.1(8) . . ?
C8 N3 Mn1 127.3(6) . . ?
C14 N5 Mn1 127.4(6) . . ?
C13 N5 Mn1 127.1(6) . . ?
C13 N5 C14 105.2(8) . . ?
H4A C4 H4B 107.6 . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C5 C4 N2 114.2(8) . . ?
N3 C7 H7 124.2 . . ?
N3 C7 N4 111.6(9) . . ?
N4 C7 H7 124.2 . . ?
C7 N4 C10 125.7(8) . . ?
C7 N4 C9 108.5(8) . . ?
C9 N4 C10 125.8(8) . . ?
N4 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
N4 C10 C11 111.9(8) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N5 C14 H14 125.1 . . ?
C15 C14 N5 109.9(9) . . ?
C15 C14 H14 125.1 . . ?
N2 C3 H3 127.5 . . ?
C2 C3 H3 127.5 . . ?
C2 C3 N2 105.0(9) . . ?
C3 N2 C4 125.7(8) . . ?
C1 N2 C4 127.7(8) . . ?
C1 N2 C3 106.6(8) . . ?
N1 C2 H2 124.4 . . ?
C3 C2 N1 111.2(9) . . ?
C3 C2 H2 124.4 . . ?
N6 C16 H16A 109.9 . . ?
N6 C16 H16B 109.9 . . ?
N6 C16 C17 108.9(9) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
N3 C8 H8 124.4 . . ?
C9 C8 N3 111.1(9) . . ?
C9 C8 H8 124.4 . . ?
N1 C1 N2 113.1(9) . . ?
N1 C1 H1 123.4 . . ?
N2 C1 H1 123.4 . . ?
N6 C13 H13 124.4 . . ?
N5 C13 N6 111.1(8) . . ?
N5 C13 H13 124.4 . . ?
N6 C15 H15 126.5 . . ?
C14 C15 N6 106.9(8) . . ?
C14 C15 H15 126.5 . . ?
C8 C9 N4 104.6(8) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 C10 126.0(12) . . ?
C12 C11 H11 117.0 . . ?
C4 C5 H5 113.1 . . ?
C6 C5 C4 133.8(15) . . ?
C6 C5 H5 113.1 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C16 C17 H17 118.4 . . ?
C16 C17 H17A 114.3 . . ?
H17 C17 H17A 124.0 . . ?
C18 C17 C16 123.2(17) . . ?
C18 C17 H17 118.4 . . ?
C18 C17 H17A 19.2 . . ?
C18 C17 C19 103(3) . . ?
C19 C17 C16 131(3) . . ?
C19 C17 H17 20.4 . . ?
C19 C17 H17A 114.3 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
F2 B1 F3 103.6(13) . . ?
F2 B1 F1 110.7(12) . . ?
F1 B1 F3 105.9(11) . . ?
F4 B1 F2 112.3(14) . . ?
F4 B1 F3 112.5(16) . . ?
F4 B1 F1 111.4(16) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C17 C19 H19A 120.0 . . ?
C17 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?

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
Mn1 N1 C2 C3 165.1(7) . . . . ?
Mn1 N1 C1 N2 -165.0(6) . . . . ?
Mn1 N3 C7 N4 178.2(6) . . . . ?
Mn1 N3 C8 C9 -177.5(6) . . . . ?
Mn1 N5 C14 C15 174.1(6) . . . . ?
Mn1 N5 C13 N6 -173.8(6) . . . . ?
N1 Mn1 N1 C2 1(100) 3_665 . . . ?
N1 Mn1 N1 C1 162(100) 3_665 . . . ?
N1 Mn1 N3 C7 -96.7(8) . . . . ?
N1 Mn1 N3 C7 83.3(8) 3_665 . . . ?
N1 Mn1 N3 C8 -98.7(8) 3_665 . . . ?
N1 Mn1 N3 C8 81.3(8) . . . . ?
N1 Mn1 N5 C14 159.5(7) 3_665 . . . ?
N1 Mn1 N5 C14 -20.5(7) . . . . ?
N1 Mn1 N5 C13 -28.0(8) 3_665 . . . ?
N1 Mn1 N5 C13 152.0(8) . . . . ?
N6 C16 C17 C18 -110.2(17) . . . . ?
N6 C16 C17 C19 89(3) . . . . ?
N3 Mn1 N1 C2 -156.0(8) 3_665 . . . ?
N3 Mn1 N1 C2 24.0(8) . . . . ?
N3 Mn1 N1 C1 -175.0(8) . . . . ?
N3 Mn1 N1 C1 5.0(8) 3_665 . . . ?
N3 Mn1 N3 C7 -22(100) 3_665 . . . ?
N3 Mn1 N3 C8 156(100) 3_665 . . . ?
N3 Mn1 N5 C14 -109.6(7) . . . . ?
N3 Mn1 N5 C14 70.4(7) 3_665 . . . ?
N3 Mn1 N5 C13 62.9(8) . . . . ?
N3 Mn1 N5 C13 -117.1(8) 3_665 . . . ?
N3 C7 N4 C10 179.2(9) . . . . ?
N3 C7 N4 C9 -0.6(11) . . . . ?
N3 C8 C9 N4 -1.2(11) . . . . ?
N5 Mn1 N1 C2 -67.2(8) . . . . ?
N5 Mn1 N1 C2 112.8(8) 3_665 . . . ?
N5 Mn1 N1 C1 93.8(8) . . . . ?
N5 Mn1 N1 C1 -86.2(8) 3_665 . . . ?
N5 Mn1 N3 C7 171.1(8) 3_665 . . . ?
N5 Mn1 N3 C7 -8.9(8) . . . . ?
N5 Mn1 N3 C8 -10.9(8) 3_665 . . . ?
N5 Mn1 N3 C8 169.1(8) . . . . ?
N5 Mn1 N5 C14 -45(100) 3_665 . . . ?
N5 Mn1 N5 C13 128(100) 3_665 . . . ?
N5 C14 C15 N6 -0.4(11) . . . . ?
C4 N2 C1 N1 -179.2(8) . . . . ?
C7 N3 C8 C9 0.9(11) . . . . ?
C7 N4 C10 C11 111.7(11) . . . . ?
C7 N4 C9 C8 1.1(11) . . . . ?
N4 C10 C11 C12 -128.2(12) . . . . ?
C10 N4 C9 C8 -178.7(9) . . . . ?
C14 N5 C13 N6 0.0(10) . . . . ?
C3 N2 C1 N1 1.0(11) . . . . ?
N2 C4 C5 C6 128.7(19) . . . . ?
N2 C3 C2 N1 0.3(11) . . . . ?
C2 N1 C1 N2 -0.8(11) . . . . ?
C2 C3 N2 C4 179.4(8) . . . . ?
C2 C3 N2 C1 -0.8(10) . . . . ?
C16 N6 C13 N5 174.5(9) . . . . ?
C16 N6 C15 C14 -174.2(9) . . . . ?
C8 N3 C7 N4 -0.2(11) . . . . ?
C1 N1 C2 C3 0.3(11) . . . . ?
C13 N6 C16 C17 -108.6(12) . . . . ?
C13 N6 C15 C14 0.4(11) . . . . ?
C13 N5 C14 C15 0.3(10) . . . . ?
C15 N6 C16 C17 65.1(14) . . . . ?
C15 N6 C13 N5 -0.3(11) . . . . ?
C9 N4 C10 C11 -68.6(13) . . . . ?
C5 C4 N2 C3 -88.1(14) . . . . ?
C5 C4 N2 C1 92.1(14) . . . . ?

####################################################################### 
# 
# 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_9542
_database_code_depnum_ccdc_archive 'CCDC 2545128'
loop_
_audit_author_name
_audit_author_address
'Mingcheng Ge'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-04-10 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C18 H24 N6 Ni0.5), 2(B F4)'
_chemical_formula_sum            'C36 H48 B2 F8 N12 Ni'
_chemical_formula_weight         881.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.4400(8)
_cell_length_b                   14.2634(14)
_cell_length_c                   18.063(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.819(15)
_cell_angle_gamma                90.00
_cell_volume                     2102.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    115.95(10)
_cell_measurement_theta_max      21.7000
_cell_measurement_theta_min      3.7600
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96762
_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_crystal_colour            ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10801
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.8337
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   72.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852    0.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   24.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   36.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508   57.0000 -180.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0115722000
_diffrn_orient_matrix_UB_12      -0.0417854000
_diffrn_orient_matrix_UB_13      -0.0196284000
_diffrn_orient_matrix_UB_21      0.0252001000
_diffrn_orient_matrix_UB_22      0.0268075000
_diffrn_orient_matrix_UB_23      -0.0287299000
_diffrn_orient_matrix_UB_31      0.0813927000
_diffrn_orient_matrix_UB_32      -0.0023820000
_diffrn_orient_matrix_UB_33      0.0208202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2594
_reflns_number_total             4079
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+1.3884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.0000 0.0207(2) Uani 1 2 d S . .
N5 N 0.3543(4) 0.1086(2) 0.02941(18) 0.0220(8) Uani 1 1 d . A .
N2 N 0.6972(4) 0.2276(2) -0.10368(19) 0.0267(8) Uani 1 1 d . . .
N3 N 0.6836(4) 0.0162(2) 0.10478(18) 0.0224(8) Uani 1 1 d . . .
N1 N 0.6225(4) 0.0973(2) -0.05584(17) 0.0223(8) Uani 1 1 d . . .
C1 C 0.6144(5) 0.1900(3) -0.0573(2) 0.0248(9) Uani 1 1 d . . .
H1 H 0.5561 0.2258 -0.0286 0.030 Uiso 1 1 calc R . .
N6 N 0.2735(4) 0.2357(2) 0.07897(19) 0.0289(8) Uani 1 1 d . . .
C13 C 0.4004(5) 0.1792(3) 0.0772(2) 0.0244(9) Uani 1 1 d . A .
H13 H 0.5096 0.1890 0.1067 0.029 Uiso 1 1 calc R . .
C4 C 0.7134(5) 0.3288(3) -0.1176(2) 0.0319(10) Uani 1 1 d . . .
H4A H 0.8309 0.3444 -0.1092 0.038 Uiso 1 1 calc R . .
H4B H 0.6702 0.3650 -0.0803 0.038 Uiso 1 1 calc R . .
C9 C 0.8649(5) -0.0252(3) 0.2127(2) 0.0300(10) Uani 1 1 d . . .
H9 H 0.9178 -0.0576 0.2582 0.036 Uiso 1 1 calc R . .
C2 C 0.7171(5) 0.0756(3) -0.1058(2) 0.0282(10) Uani 1 1 d . . .
H2 H 0.7461 0.0140 -0.1173 0.034 Uiso 1 1 calc R . .
C10 C 1.0757(5) 0.1025(3) 0.2166(2) 0.0283(10) Uani 1 1 d . . .
H10A H 1.1161 0.1303 0.1747 0.034 Uiso 1 1 calc R . .
H10B H 1.1583 0.0565 0.2435 0.034 Uiso 1 1 calc R . .
N4 N 0.9214(4) 0.0531(2) 0.18328(18) 0.0248(8) Uani 1 1 d . . .
C3 C 0.7621(5) 0.1551(3) -0.1356(2) 0.0331(11) Uani 1 1 d . . .
H3 H 0.8263 0.1597 -0.1717 0.040 Uiso 1 1 calc R . .
C8 C 0.7198(5) -0.0472(3) 0.1642(2) 0.0277(10) Uani 1 1 d . . .
H8 H 0.6527 -0.0987 0.1701 0.033 Uiso 1 1 calc R . .
C15 C 0.1357(5) 0.1999(3) 0.0290(2) 0.0272(10) Uani 1 1 d . A .
H15 H 0.0273 0.2242 0.0182 0.033 Uiso 1 1 calc R . .
C7 C 0.8072(5) 0.0752(3) 0.1187(2) 0.0244(9) Uani 1 1 d . . .
H7 H 0.8151 0.1272 0.0871 0.029 Uiso 1 1 calc R . .
C16 C 0.2823(17) 0.3321(7) 0.1116(6) 0.0372(14) Uani 0.563(7) 1 d PDU A 1
H16A H 0.3935 0.3427 0.1452 0.045 Uiso 0.563(7) 1 calc PR A 1
H16B H 0.2033 0.3373 0.1436 0.045 Uiso 0.563(7) 1 calc PR A 1
C14 C 0.1875(5) 0.1227(3) -0.0013(2) 0.0261(9) Uani 1 1 d . . .
H14 H 0.1191 0.0834 -0.0386 0.031 Uiso 1 1 calc R A .
F2 F 0.7048(3) 0.3050(2) 0.17551(16) 0.0585(8) Uani 1 1 d . . .
F1 F 0.8139(4) 0.4407(2) 0.14793(19) 0.0774(11) Uani 1 1 d . . .
F4 F 0.6378(4) 0.3627(2) 0.05583(16) 0.0709(10) Uani 1 1 d . . .
F3 F 0.8865(5) 0.3033(2) 0.1052(3) 0.1035(15) Uani 1 1 d . . .
B1 B 0.7625(7) 0.3540(4) 0.1221(3) 0.0356(13) Uani 1 1 d . . .
C5 C 0.6242(6) 0.3571(3) -0.1967(3) 0.0393(12) Uani 1 1 d . . .
H5 H 0.6468 0.3235 -0.2382 0.047 Uiso 1 1 calc R . .
C11 C 1.0617(6) 0.1782(3) 0.2715(3) 0.0430(12) Uani 1 1 d . . .
H11 H 0.9806 0.2248 0.2534 0.052 Uiso 1 1 calc R . .
C12 C 1.1462(7) 0.1865(4) 0.3390(3) 0.0621(16) Uani 1 1 d . . .
H12A H 1.2288 0.1416 0.3598 0.075 Uiso 1 1 calc R . .
H12B H 1.1276 0.2375 0.3695 0.075 Uiso 1 1 calc R . .
C17 C 0.2444(14) 0.4080(6) 0.0498(6) 0.0372(14) Uani 0.563(7) 1 d PDU A 1
H17 H 0.3209 0.4181 0.0201 0.045 Uiso 0.563(7) 1 calc PR A 1
C6 C 0.5170(6) 0.4251(4) -0.2129(4) 0.0664(17) Uani 1 1 d . . .
H6A H 0.4914 0.4602 -0.1728 0.080 Uiso 1 1 calc R . .
H6B H 0.4647 0.4393 -0.2648 0.080 Uiso 1 1 calc R . .
C18 C 0.1126(11) 0.4597(6) 0.0358(5) 0.051(2) Uani 0.563(7) 1 d PDU A 1
H18A H 0.0341 0.4510 0.0647 0.061 Uiso 0.563(7) 1 calc PR A 1
H18B H 0.0950 0.5059 -0.0033 0.061 Uiso 0.563(7) 1 calc PR A 1
C20 C 0.2585(15) 0.4056(8) 0.0908(7) 0.0372(14) Uani 0.437(7) 1 d PDU A 2
H20 H 0.2164 0.4572 0.1130 0.045 Uiso 0.437(7) 1 calc PR A 2
C21 C 0.2922(17) 0.4187(10) 0.0270(8) 0.051(2) Uani 0.437(7) 1 d PDU A 2
H21A H 0.3345 0.3686 0.0031 0.061 Uiso 0.437(7) 1 calc PR A 2
H21B H 0.2751 0.4785 0.0031 0.061 Uiso 0.437(7) 1 calc PR A 2
C19 C 0.281(2) 0.3144(10) 0.1334(8) 0.0372(14) Uani 0.437(7) 1 d PD A 2
H19A H 0.3877 0.3141 0.1720 0.045 Uiso 0.437(7) 1 calc PR A 2
H19B H 0.1933 0.3069 0.1605 0.045 Uiso 0.437(7) 1 calc PR A 2


_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 N5 2.127(3) . ?
Ni1 N5 2.127(3) 3_655 ?
Ni1 N3 2.130(3) . ?
Ni1 N3 2.130(3) 3_655 ?
Ni1 N1 2.132(3) . ?
Ni1 N1 2.132(3) 3_655 ?
N5 C13 1.318(5) . ?
N5 C14 1.390(5) . ?
N2 C1 1.332(5) . ?
N2 C4 1.478(5) . ?
N2 C3 1.365(5) . ?
N3 C8 1.377(5) . ?
N3 C7 1.313(5) . ?
N1 C1 1.324(5) . ?
N1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
N6 C13 1.348(5) . ?
N6 C15 1.375(5) . ?
N6 C16 1.490(12) . ?
N6 C19 1.484(16) . ?
C13 H13 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(6) . ?
C9 H9 0.9500 . ?
C9 N4 1.374(5) . ?
C9 C8 1.348(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N4 1.468(5) . ?
C10 C11 1.490(6) . ?
N4 C7 1.346(5) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.352(5) . ?
C7 H7 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(12) . ?
C14 H14 0.9500 . ?
F2 B1 1.377(6) . ?
F1 B1 1.354(6) . ?
F4 B1 1.383(6) . ?
F3 B1 1.369(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.307(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.251(6) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.304(12) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.269(15) . ?
C20 C19 1.499(13) . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
N5 Ni1 N5 180.0(2) 3_655 . ?
N5 Ni1 N3 88.01(12) 3_655 . ?
N5 Ni1 N3 91.99(12) . . ?
N5 Ni1 N3 91.99(12) 3_655 3_655 ?
N5 Ni1 N3 88.01(12) . 3_655 ?
N5 Ni1 N1 88.55(12) . 3_655 ?
N5 Ni1 N1 88.55(12) 3_655 . ?
N5 Ni1 N1 91.45(12) 3_655 3_655 ?
N5 Ni1 N1 91.45(12) . . ?
N3 Ni1 N3 180.00(12) 3_655 . ?
N3 Ni1 N1 91.09(12) . . ?
N3 Ni1 N1 88.91(12) 3_655 . ?
N3 Ni1 N1 91.09(12) 3_655 3_655 ?
N3 Ni1 N1 88.91(12) . 3_655 ?
N1 Ni1 N1 180.0(2) 3_655 . ?
C13 N5 Ni1 128.8(3) . . ?
C13 N5 C14 104.5(3) . . ?
C14 N5 Ni1 126.6(3) . . ?
C1 N2 C4 125.9(3) . . ?
C1 N2 C3 107.1(3) . . ?
C3 N2 C4 127.0(3) . . ?
C8 N3 Ni1 125.9(3) . . ?
C7 N3 Ni1 127.0(3) . . ?
C7 N3 C8 105.3(3) . . ?
C1 N1 Ni1 129.1(3) . . ?
C1 N1 C2 104.2(3) . . ?
C2 N1 Ni1 126.3(3) . . ?
N2 C1 H1 123.8 . . ?
N1 C1 N2 112.4(3) . . ?
N1 C1 H1 123.8 . . ?
C13 N6 C15 107.8(3) . . ?
C13 N6 C16 127.0(6) . . ?
C13 N6 C19 124.8(8) . . ?
C15 N6 C16 123.4(6) . . ?
C15 N6 C19 126.8(8) . . ?
C19 N6 C16 18.2(6) . . ?
N5 C13 N6 111.7(4) . . ?
N5 C13 H13 124.1 . . ?
N6 C13 H13 124.1 . . ?
N2 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
N2 C4 C5 112.5(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N4 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
C8 C9 N4 106.6(4) . . ?
N1 C2 H2 125.1 . . ?
C3 C2 N1 109.9(4) . . ?
C3 C2 H2 125.1 . . ?
H10A C10 H10B 107.6 . . ?
N4 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
N4 C10 C11 114.1(3) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 N4 C10 126.3(3) . . ?
C7 N4 C9 106.4(3) . . ?
C7 N4 C10 127.3(3) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N3 C8 H8 125.2 . . ?
C9 C8 N3 109.7(4) . . ?
C9 C8 H8 125.2 . . ?
N6 C15 H15 127.4 . . ?
C14 C15 N6 105.2(4) . . ?
C14 C15 H15 127.4 . . ?
N3 C7 N4 112.0(4) . . ?
N3 C7 H7 124.0 . . ?
N4 C7 H7 124.0 . . ?
N6 C16 H16A 109.1 . . ?
N6 C16 H16B 109.1 . . ?
N6 C16 C17 112.6(8) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N5 C14 H14 124.6 . . ?
C15 C14 N5 110.8(4) . . ?
C15 C14 H14 124.6 . . ?
F2 B1 F4 108.9(4) . . ?
F1 B1 F2 111.2(4) . . ?
F1 B1 F4 108.8(4) . . ?
F1 B1 F3 111.4(4) . . ?
F3 B1 F2 108.4(4) . . ?
F3 B1 F4 108.0(4) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 C4 124.5(5) . . ?
C6 C5 H5 117.7 . . ?
C10 C11 H11 116.8 . . ?
C12 C11 C10 126.5(5) . . ?
C12 C11 H11 116.8 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.4(9) . . ?
C18 C17 H17 118.3 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C21 C20 H20 117.8 . . ?
C21 C20 C19 124.5(11) . . ?
C19 C20 H20 117.8 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
N6 C19 C20 109.7(10) . . ?
N6 C19 H19A 109.7 . . ?
N6 C19 H19B 109.7 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?

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
Ni1 N5 C13 N6 177.9(2) . . . . ?
Ni1 N5 C14 C15 -178.3(2) . . . . ?
Ni1 N3 C8 C9 165.7(3) . . . . ?
Ni1 N3 C7 N4 -165.2(2) . . . . ?
Ni1 N1 C1 N2 -174.5(3) . . . . ?
Ni1 N1 C2 C3 174.1(3) . . . . ?
N5 Ni1 N5 C13 14(100) 3_655 . . . ?
N5 Ni1 N5 C14 -169(100) 3_655 . . . ?
N5 Ni1 N3 C8 111.0(3) . . . . ?
N5 Ni1 N3 C8 -69.0(3) 3_655 . . . ?
N5 Ni1 N3 C7 -86.2(3) . . . . ?
N5 Ni1 N3 C7 93.8(3) 3_655 . . . ?
N5 Ni1 N1 C1 8.0(3) . . . . ?
N5 Ni1 N1 C1 -172.0(3) 3_655 . . . ?
N5 Ni1 N1 C2 15.1(3) 3_655 . . . ?
N5 Ni1 N1 C2 -164.9(3) . . . . ?
N2 C4 C5 C6 126.9(5) . . . . ?
N3 Ni1 N5 C13 23.9(3) . . . . ?
N3 Ni1 N5 C13 -156.1(3) 3_655 . . . ?
N3 Ni1 N5 C14 -159.5(3) . . . . ?
N3 Ni1 N5 C14 20.5(3) 3_655 . . . ?
N3 Ni1 N3 C8 -119(52) 3_655 . . . ?
N3 Ni1 N3 C7 44(52) 3_655 . . . ?
N3 Ni1 N1 C1 -84.1(3) . . . . ?
N3 Ni1 N1 C1 95.9(3) 3_655 . . . ?
N3 Ni1 N1 C2 -76.9(3) 3_655 . . . ?
N3 Ni1 N1 C2 103.1(3) . . . . ?
N1 Ni1 N5 C13 -67.3(3) . . . . ?
N1 Ni1 N5 C13 112.7(3) 3_655 . . . ?
N1 Ni1 N5 C14 109.4(3) . . . . ?
N1 Ni1 N5 C14 -70.6(3) 3_655 . . . ?
N1 Ni1 N3 C8 -157.5(3) . . . . ?
N1 Ni1 N3 C8 22.5(3) 3_655 . . . ?
N1 Ni1 N3 C7 5.3(3) . . . . ?
N1 Ni1 N3 C7 -174.7(3) 3_655 . . . ?
N1 Ni1 N1 C1 -67(100) 3_655 . . . ?
N1 Ni1 N1 C2 120(100) 3_655 . . . ?
N1 C2 C3 N2 0.7(5) . . . . ?
C1 N2 C4 C5 -111.1(5) . . . . ?
C1 N2 C3 C2 -0.9(5) . . . . ?
C1 N1 C2 C3 -0.2(5) . . . . ?
N6 C15 C14 N5 0.9(4) . . . . ?
N6 C16 C17 C18 111.2(11) . . . . ?
C13 N5 C14 C15 -1.0(4) . . . . ?
C13 N6 C15 C14 -0.5(4) . . . . ?
C13 N6 C16 C17 105.3(9) . . . . ?
C13 N6 C19 C20 113.6(10) . . . . ?
C4 N2 C1 N1 -179.5(3) . . . . ?
C4 N2 C3 C2 179.5(4) . . . . ?
C9 N4 C7 N3 -0.6(4) . . . . ?
C2 N1 C1 N2 -0.4(5) . . . . ?
C10 N4 C7 N3 179.8(3) . . . . ?
N4 C9 C8 N3 -0.2(5) . . . . ?
N4 C10 C11 C12 125.6(5) . . . . ?
C3 N2 C1 N1 0.9(5) . . . . ?
C3 N2 C4 C5 68.4(5) . . . . ?
C8 N3 C7 N4 0.5(4) . . . . ?
C8 C9 N4 C10 -179.9(3) . . . . ?
C8 C9 N4 C7 0.5(4) . . . . ?
C15 N6 C13 N5 -0.1(4) . . . . ?
C15 N6 C16 C17 -57.8(10) . . . . ?
C15 N6 C19 C20 -75.4(12) . . . . ?
C7 N3 C8 C9 -0.2(5) . . . . ?
C16 N6 C13 N5 -165.3(5) . . . . ?
C16 N6 C15 C14 165.4(5) . . . . ?
C16 N6 C19 C20 10(3) . . . . ?
C14 N5 C13 N6 0.7(4) . . . . ?
C11 C10 N4 C9 -89.7(5) . . . . ?
C11 C10 N4 C7 89.8(5) . . . . ?
C21 C20 C19 N6 -25.2(18) . . . . ?
C19 N6 C13 N5 172.3(7) . . . . ?
C19 N6 C15 C14 -172.7(7) . . . . ?
C19 N6 C16 C17 -165(4) . . . . ?

