# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2512981'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 B2 F12 N6 O12 S4'
_chemical_formula_sum            'C18 H14 B2 F12 N6 O12 S4'
_chemical_formula_weight         884.21

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   23.1108(8)
_cell_length_b                   16.0696(5)
_cell_length_c                   17.3591(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.189(3)
_cell_angle_gamma                90
_cell_volume                     6442.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7077
_cell_measurement_theta_min      1.9050
_cell_measurement_theta_max      30.7450

_exptl_crystal_description       cube
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_min  0.73323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            24691
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         30.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7993
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+9.3775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7993
_refine_ls_number_parameters     532
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.40692(3) -0.20283(4) 0.08975(3) 0.02001(13) Uani 1 1 d . . . . .
C1 C 0.12946(11) -0.02055(15) -0.10139(15) 0.0280(6) Uani 1 1 d . . . . .
H1 H 0.147235 -0.075614 -0.090764 0.034 Uiso 1 1 calc R U . . .
H1A H 0.116377 -0.019182 -0.156350 0.034 Uiso 1 1 calc R U . . .
C2 C 0.17345(10) 0.04560(16) -0.08672(14) 0.0250(6) Uani 1 1 d . . . . .
C3A C 0.1553(4) 0.1231(6) -0.1319(5) 0.0284(18) Uani 0.5 1 d . . P A 1
H19 H 0.119339 0.122502 -0.160345 0.034 Uiso 0.5 1 calc R U P A 1
C4A C 0.1879(4) 0.1925(4) -0.1332(5) 0.053(2) Uani 0.5 1 d . . P A 1
H20 H 0.177587 0.238968 -0.164625 0.063 Uiso 0.5 1 calc R U P A 1
C5A C 0.2382(5) 0.1917(8) -0.0852(8) 0.057(3) Uani 0.5 1 d . U P A 1
H21 H 0.260522 0.241430 -0.083134 0.068 Uiso 0.5 1 calc R U P A 1
C6A C 0.2585(7) 0.1262(9) -0.0408(11) 0.052(4) Uani 0.5 1 d . U P A 1
H22 H 0.293356 0.128833 -0.010053 0.063 Uiso 0.5 1 calc R U P A 1
C7A C 0.2224(3) 0.0532(6) -0.0448(4) 0.0424(19) Uani 0.5 1 d . . P A 1
H23 H 0.234592 0.006505 -0.014797 0.051 Uiso 0.5 1 calc R U P A 1
C3B C 0.1777(3) 0.1192(6) -0.1118(5) 0.0233(17) Uani 0.5 1 d . . P A 2
H24 H 0.148175 0.137350 -0.147506 0.028 Uiso 0.5 1 calc R U P A 2
C4B C 0.2196(4) 0.1742(5) -0.0930(6) 0.0285(17) Uani 0.5 1 d . . P A 2
H25 H 0.219236 0.228339 -0.114903 0.034 Uiso 0.5 1 calc R U P A 2
C5B C 0.2627(7) 0.1507(6) -0.0420(9) 0.034(3) Uani 0.5 1 d . . P A 2
H26 H 0.292321 0.189171 -0.027136 0.041 Uiso 0.5 1 calc R U P A 2
C6B C 0.2636(2) 0.0673(4) -0.0101(3) 0.0252(11) Uani 0.5 1 d . . P A 2
H27 H 0.293888 0.050341 0.024934 0.030 Uiso 0.5 1 calc R U P A 2
C7B C 0.2191(3) 0.0122(3) -0.0318(4) 0.0210(14) Uani 0.5 1 d . . P A 2
H28 H 0.217928 -0.043126 -0.012710 0.025 Uiso 0.5 1 calc R U P A 2
O1 O 0.10301(8) -0.08745(10) 0.06583(10) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.17234(8) -0.14624(12) 0.15759(13) 0.0415(5) Uani 1 1 d . . . . .
O3 O 0.09670(9) -0.05046(11) 0.20215(11) 0.0372(5) Uani 1 1 d . . . . .
S2 S 0.11581(3) -0.11245(4) 0.15098(4) 0.02859(15) Uani 1 1 d . . . . .
F1 F 0.01178(7) -0.17421(10) 0.14424(10) 0.0433(4) Uani 1 1 d . . . . .
F2 F 0.07022(8) -0.22878(10) 0.22941(10) 0.0467(4) Uani 1 1 d . . . . .
F3 F 0.07790(8) -0.25944(9) 0.10984(10) 0.0427(4) Uani 1 1 d . . . . .
C8 C 0.06547(12) -0.20000(16) 0.15842(16) 0.0318(6) Uani 1 1 d . . . . .
O4 O 0.10893(7) 0.05901(9) 0.07553(10) 0.0220(4) Uani 1 1 d . . . . .
O5 O 0.14366(10) 0.20030(12) 0.06847(13) 0.0506(6) Uani 1 1 d . . . . .
O6 O 0.04490(9) 0.16436(11) 0.01874(11) 0.0384(5) Uani 1 1 d . . . . .
S3 S 0.09278(3) 0.15207(4) 0.07078(4) 0.02624(15) Uani 1 1 d . . . . .
F4 F 0.10912(7) 0.15459(10) 0.22037(9) 0.0422(4) Uani 1 1 d . . . . .
F5 F 0.04832(7) 0.24484(9) 0.17449(10) 0.0400(4) Uani 1 1 d . . . . .
F6 F 0.02383(7) 0.11629(10) 0.18143(9) 0.0364(4) Uani 1 1 d . . . . .
C9 C 0.06704(11) 0.16717(14) 0.16843(15) 0.0250(5) Uani 1 1 d . . . . .
S4 S 0.40526(3) 0.07489(3) 0.15618(4) 0.02285(14) Uani 1 1 d . . . . .
O7 O 0.40635(7) -0.16606(9) 0.17205(9) 0.0182(3) Uani 1 1 d . . . . .
O8 O 0.39873(6) -0.02135(9) 0.14863(9) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.53897(7) -0.07922(11) 0.16962(10) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.49299(7) -0.07686(11) 0.21064(10) 0.0129(4) Uani 1 1 d . . . . .
F7 F 0.50048(7) 0.05987(11) 0.08190(10) 0.0470(5) Uani 1 1 d . . . . .
N3 N 0.41535(8) -0.07993(11) 0.28569(10) 0.0146(4) Uani 1 1 d . . . . .
O9 O 0.35120(8) 0.11202(11) 0.13861(11) 0.0363(5) Uani 1 1 d . . . . .
O10 O 0.41794(8) -0.28923(11) 0.09613(11) 0.0344(5) Uani 1 1 d . . . . .
N4 N 0.01112(8) -0.00464(12) 0.03756(11) 0.0224(4) Uani 1 1 d . . . . .
F8 F 0.45580(8) 0.17629(10) 0.06649(12) 0.0577(6) Uani 1 1 d . . . . .
N5 N -0.02927(9) -0.00024(12) 0.08753(11) 0.0220(4) Uani 1 1 d . . . . .
O11 O 0.43901(9) 0.09500(10) 0.22339(11) 0.0341(4) Uani 1 1 d . . . . .
O12 O 0.43801(8) -0.15095(12) 0.04066(10) 0.0356(5) Uani 1 1 d . . . . .
F9 F 0.42325(9) 0.06611(13) 0.00979(10) 0.0548(5) Uani 1 1 d . . . . .
N6 N 0.07859(9) -0.00946(12) -0.05221(12) 0.0225(4) Uani 1 1 d . . . . .
F10 F 0.31989(8) -0.23577(12) -0.00273(10) 0.0526(5) Uani 1 1 d . . . . .
F11 F 0.31456(8) -0.11698(11) 0.05206(13) 0.0636(6) Uani 1 1 d . . . . .
F12 F 0.29835(7) -0.22720(13) 0.11570(11) 0.0567(5) Uani 1 1 d . . . . .
B1 B 0.42636(11) -0.08362(15) 0.19765(14) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.27257(10) -0.02194(15) 0.25491(14) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.263966 -0.074377 0.231946 0.029 Uiso 1 1 calc R U . . .
B2 B 0.07772(11) -0.01025(16) 0.03758(16) 0.0207(6) Uani 1 1 d . . . . .
C11 C 0.35881(9) -0.08740(15) 0.32285(13) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.365502 -0.091932 0.379362 0.024 Uiso 1 1 calc R U . . .
H11A H 0.339133 -0.138865 0.304605 0.024 Uiso 1 1 calc R U . . .
C12 C 0.32025(10) -0.01370(14) 0.30503(13) 0.0189(5) Uani 1 1 d . . . . .
C13 C 0.44949(12) 0.09506(17) 0.07281(17) 0.0340(7) Uani 1 1 d . . . . .
C14 C 0.24957(11) 0.12208(17) 0.27208(17) 0.0343(6) Uani 1 1 d . . . . .
H14 H 0.225484 0.168699 0.260543 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33217(11) 0.06285(16) 0.33958(14) 0.0252(5) Uani 1 1 d . . . . .
H15 H 0.364512 0.068704 0.374609 0.030 Uiso 1 1 calc R U . . .
C16 C 0.32993(11) -0.19459(16) 0.06226(15) 0.0296(6) Uani 1 1 d . . . . .
C17 C 0.29667(11) 0.13063(16) 0.32274(16) 0.0323(6) Uani 1 1 d . . . . .
H17 H 0.304822 0.182990 0.346125 0.039 Uiso 1 1 calc R U . . .
C18 C 0.23725(11) 0.04603(17) 0.23803(17) 0.0325(6) Uani 1 1 d . . . . .
H18 H 0.204758 0.040304 0.203237 0.039 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
S1 O12 1.4088(18) . ?
S1 O10 1.4150(18) . ?
S1 O7 1.5466(16) . ?
S1 C16 1.829(3) . ?
C1 C2 1.486(3) . ?
C1 N6 1.490(3) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C3B 1.265(9) . ?
C2 C7A 1.327(8) . ?
C2 C7B 1.494(7) . ?
C2 C3A 1.522(9) . ?
C3A C4A 1.347(12) . ?
C3A H19 0.9500 . ?
C4A C5A 1.405(14) . ?
C4A H20 0.9500 . ?
C5A C6A 1.38(2) . ?
C5A H21 0.9500 . ?
C6A C7A 1.439(15) . ?
C6A H22 0.9500 . ?
C7A H23 0.9500 . ?
C3B C4B 1.343(11) . ?
C3B H24 0.9500 . ?
C4B C5B 1.36(2) . ?
C4B H25 0.9500 . ?
C5B C6B 1.451(12) . ?
C5B H26 0.9500 . ?
C6B C7B 1.397(8) . ?
C6B H27 0.9500 . ?
C7B H28 0.9500 . ?
O1 B2 1.449(3) . ?
O1 S2 1.5493(19) . ?
O2 S2 1.415(2) . ?
O3 S2 1.4163(19) . ?
S2 C8 1.833(3) . ?
F1 C8 1.322(3) . ?
F2 C8 1.317(3) . ?
F3 C8 1.313(3) . ?
O4 B2 1.469(3) . ?
O4 S3 1.5428(16) . ?
O5 S3 1.410(2) . ?
O6 S3 1.415(2) . ?
S3 C9 1.834(3) . ?
F4 C9 1.316(3) . ?
F5 C9 1.326(3) . ?
F6 C9 1.317(3) . ?
S4 O9 1.4074(19) . ?
S4 O11 1.416(2) . ?
S4 O8 1.5590(15) . ?
S4 C13 1.832(3) . ?
O7 B1 1.467(3) . ?
O8 B1 1.446(3) . ?
N1 N3 1.286(3) 2_655 ?
N1 N2 1.302(2) . ?
N2 N2 1.392(3) 2_655 ?
N2 B1 1.551(3) . ?
F7 C13 1.311(3) . ?
N3 C11 1.484(3) . ?
N3 B1 1.560(3) . ?
N4 N5 1.300(3) . ?
N4 N4 1.391(4) 5 ?
N4 B2 1.542(3) . ?
F8 C13 1.318(3) . ?
N5 N6 1.283(3) 5 ?
F9 C13 1.316(4) . ?
N6 B2 1.560(3) . ?
F10 C16 1.321(3) . ?
F11 C16 1.307(3) . ?
F12 C16 1.311(3) . ?
C10 C12 1.384(3) . ?
C10 C18 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.507(3) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C15 1.392(3) . ?
C14 C17 1.380(4) . ?
C14 C18 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C17 1.388(4) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 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
O12 S1 O10 122.24(12) . . ?
O12 S1 O7 110.81(9) . . ?
O10 S1 O7 108.09(10) . . ?
O12 S1 C16 108.23(13) . . ?
O10 S1 C16 105.18(12) . . ?
O7 S1 C16 99.83(11) . . ?
C2 C1 N6 111.47(19) . . ?
C2 C1 H1 109.3 . . ?
N6 C1 H1 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N6 C1 H1A 109.3 . . ?
H1 C1 H1A 108.0 . . ?
C3B C2 C1 132.1(4) . . ?
C7A C2 C1 136.3(5) . . ?
C3B C2 C7B 119.5(4) . . ?
C1 C2 C7B 108.3(3) . . ?
C7A C2 C3A 114.8(6) . . ?
C1 C2 C3A 108.9(4) . . ?
C4A C3A C2 122.8(8) . . ?
C4A C3A H19 118.6 . . ?
C2 C3A H19 118.6 . . ?
C3A C4A C5A 115.7(9) . . ?
C3A C4A H20 122.1 . . ?
C5A C4A H20 122.1 . . ?
C6A C5A C4A 126.5(10) . . ?
C6A C5A H21 116.8 . . ?
C4A C5A H21 116.8 . . ?
C5A C6A C7A 114.3(12) . . ?
C5A C6A H22 122.8 . . ?
C7A C6A H22 122.8 . . ?
C2 C7A C6A 125.6(10) . . ?
C2 C7A H23 117.2 . . ?
C6A C7A H23 117.2 . . ?
C2 C3B C4B 126.6(7) . . ?
C2 C3B H24 116.7 . . ?
C4B C3B H24 116.7 . . ?
C3B C4B C5B 118.7(8) . . ?
C3B C4B H25 120.7 . . ?
C5B C4B H25 120.7 . . ?
C4B C5B C6B 120.2(10) . . ?
C4B C5B H26 119.9 . . ?
C6B C5B H26 119.9 . . ?
C7B C6B C5B 118.9(8) . . ?
C7B C6B H27 120.5 . . ?
C5B C6B H27 120.5 . . ?
C6B C7B C2 116.0(5) . . ?
C6B C7B H28 122.0 . . ?
C2 C7B H28 122.0 . . ?
B2 O1 S2 127.21(16) . . ?
O2 S2 O3 121.86(13) . . ?
O2 S2 O1 108.59(12) . . ?
O3 S2 O1 111.30(11) . . ?
O2 S2 C8 106.62(12) . . ?
O3 S2 C8 106.36(12) . . ?
O1 S2 C8 99.65(11) . . ?
F3 C8 F2 109.5(2) . . ?
F3 C8 F1 109.6(2) . . ?
F2 C8 F1 109.2(2) . . ?
F3 C8 S2 110.98(19) . . ?
F2 C8 S2 107.75(19) . . ?
F1 C8 S2 109.86(17) . . ?
B2 O4 S3 126.65(16) . . ?
O5 S3 O6 122.52(14) . . ?
O5 S3 O4 109.51(12) . . ?
O6 S3 O4 110.55(10) . . ?
O5 S3 C9 104.71(12) . . ?
O6 S3 C9 107.35(12) . . ?
O4 S3 C9 99.51(10) . . ?
F4 C9 F6 109.4(2) . . ?
F4 C9 F5 109.0(2) . . ?
F6 C9 F5 108.6(2) . . ?
F4 C9 S3 110.83(17) . . ?
F6 C9 S3 110.56(16) . . ?
F5 C9 S3 108.43(17) . . ?
O9 S4 O11 122.58(12) . . ?
O9 S4 O8 108.67(11) . . ?
O11 S4 O8 110.13(10) . . ?
O9 S4 C13 105.74(12) . . ?
O11 S4 C13 107.70(13) . . ?
O8 S4 C13 99.46(11) . . ?
B1 O7 S1 127.68(14) . . ?
B1 O8 S4 126.72(15) . . ?
N3 N1 N2 109.80(17) 2_655 . ?
N1 N2 N2 111.9(2) . 2_655 ?
N1 N2 B1 138.13(17) . . ?
N2 N2 B1 109.58(19) 2_655 . ?
N1 N3 C11 117.04(17) 2_655 . ?
N1 N3 B1 115.50(17) 2_655 . ?
C11 N3 B1 127.01(18) . . ?
N5 N4 N4 111.7(2) . 5 ?
N5 N4 B2 138.2(2) . . ?
N4 N4 B2 109.9(2) 5 . ?
N6 N5 N4 109.6(2) 5 . ?
N5 N6 C1 116.5(2) 5 . ?
N5 N6 B2 115.68(18) 5 . ?
C1 N6 B2 127.8(2) . . ?
O8 B1 O7 108.64(18) . . ?
O8 B1 N2 116.78(18) . . ?
O7 B1 N2 114.03(18) . . ?
O8 B1 N3 117.72(18) . . ?
O7 B1 N3 105.65(17) . . ?
N2 B1 N3 93.04(16) . . ?
C12 C10 C18 120.3(2) . . ?
C12 C10 H10 119.8 . . ?
C18 C10 H10 119.8 . . ?
O1 B2 O4 108.2(2) . . ?
O1 B2 N4 116.10(19) . . ?
O4 B2 N4 115.40(19) . . ?
O1 B2 N6 108.95(19) . . ?
O4 B2 N6 114.67(19) . . ?
N4 B2 N6 92.88(19) . . ?
N3 C11 C12 111.77(18) . . ?
N3 C11 H11 109.3 . . ?
C12 C11 H11 109.3 . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
H11 C11 H11A 107.9 . . ?
C10 C12 C15 119.7(2) . . ?
C10 C12 C11 120.3(2) . . ?
C15 C12 C11 120.0(2) . . ?
F7 C13 F9 109.3(2) . . ?
F7 C13 F8 109.6(2) . . ?
F9 C13 F8 109.3(2) . . ?
F7 C13 S4 110.77(18) . . ?
F9 C13 S4 109.93(19) . . ?
F8 C13 S4 107.92(19) . . ?
C17 C14 C18 120.3(2) . . ?
C17 C14 H14 119.8 . . ?
C18 C14 H14 119.8 . . ?
C17 C15 C12 119.8(2) . . ?
C17 C15 H15 120.1 . . ?
C12 C15 H15 120.1 . . ?
F11 C16 F12 108.8(2) . . ?
F11 C16 F10 108.9(2) . . ?
F12 C16 F10 108.6(2) . . ?
F11 C16 S1 111.17(18) . . ?
F12 C16 S1 110.40(19) . . ?
F10 C16 S1 108.89(19) . . ?
C14 C17 C15 120.1(2) . . ?
C14 C17 H17 119.9 . . ?
C15 C17 H17 119.9 . . ?
C14 C18 C10 119.7(2) . . ?
C14 C18 H18 120.1 . . ?
C10 C18 H18 120.1 . . ?

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
N6 C1 C2 C3B -82.7(6) . . . . ?
N6 C1 C2 C7A 97.5(5) . . . . ?
N6 C1 C2 C7B 97.5(4) . . . . ?
N6 C1 C2 C3A -81.5(4) . . . . ?
C7A C2 C3A C4A 4.0(10) . . . . ?
C1 C2 C3A C4A -176.7(7) . . . . ?
C2 C3A C4A C5A -4.8(12) . . . . ?
C3A C4A C5A C6A 3.6(17) . . . . ?
C4A C5A C6A C7A -1(2) . . . . ?
C1 C2 C7A C6A 179.5(9) . . . . ?
C3A C2 C7A C6A -1.5(11) . . . . ?
C5A C6A C7A C2 0.3(18) . . . . ?
C1 C2 C3B C4B 178.8(7) . . . . ?
C7B C2 C3B C4B -1.4(12) . . . . ?
C2 C3B C4B C5B -0.1(15) . . . . ?
C3B C4B C5B C6B 1.3(17) . . . . ?
C4B C5B C6B C7B -1.0(16) . . . . ?
C5B C6B C7B C2 -0.4(10) . . . . ?
C3B C2 C7B C6B 1.6(8) . . . . ?
C1 C2 C7B C6B -178.6(4) . . . . ?
B2 O1 S2 O2 -133.8(2) . . . . ?
B2 O1 S2 O3 3.0(2) . . . . ?
B2 O1 S2 C8 114.9(2) . . . . ?
O2 S2 C8 F3 -51.8(2) . . . . ?
O3 S2 C8 F3 176.76(19) . . . . ?
O1 S2 C8 F3 61.0(2) . . . . ?
O2 S2 C8 F2 68.0(2) . . . . ?
O3 S2 C8 F2 -63.4(2) . . . . ?
O1 S2 C8 F2 -179.13(17) . . . . ?
O2 S2 C8 F1 -173.15(19) . . . . ?
O3 S2 C8 F1 55.4(2) . . . . ?
O1 S2 C8 F1 -60.3(2) . . . . ?
B2 O4 S3 O5 -142.53(19) . . . . ?
B2 O4 S3 O6 -4.6(2) . . . . ?
B2 O4 S3 C9 108.05(19) . . . . ?
O5 S3 C9 F4 -50.0(2) . . . . ?
O6 S3 C9 F4 178.40(16) . . . . ?
O4 S3 C9 F4 63.23(18) . . . . ?
O5 S3 C9 F6 -171.49(18) . . . . ?
O6 S3 C9 F6 56.9(2) . . . . ?
O4 S3 C9 F6 -58.28(19) . . . . ?
O5 S3 C9 F5 69.6(2) . . . . ?
O6 S3 C9 F5 -62.06(19) . . . . ?
O4 S3 C9 F5 -177.22(16) . . . . ?
O12 S1 O7 B1 8.9(2) . . . . ?
O10 S1 O7 B1 145.37(18) . . . . ?
C16 S1 O7 B1 -104.99(19) . . . . ?
O9 S4 O8 B1 -141.93(18) . . . . ?
O11 S4 O8 B1 -5.1(2) . . . . ?
C13 S4 O8 B1 107.79(19) . . . . ?
N3 N1 N2 N2 -0.73(17) 2_655 . . 2_655 ?
N3 N1 N2 B1 -172.2(2) 2_655 . . . ?
N4 N4 N5 N6 1.6(3) 5 . . 5 ?
B2 N4 N5 N6 175.2(2) . . . 5 ?
C2 C1 N6 N5 120.4(2) . . . 5 ?
C2 C1 N6 B2 -61.2(3) . . . . ?
S4 O8 B1 O7 177.63(13) . . . . ?
S4 O8 B1 N2 -51.7(3) . . . . ?
S4 O8 B1 N3 57.7(3) . . . . ?
S1 O7 B1 O8 52.6(2) . . . . ?
S1 O7 B1 N2 -79.5(2) . . . . ?
S1 O7 B1 N3 179.79(13) . . . . ?
N1 N2 B1 O8 -61.4(3) . . . . ?
N2 N2 B1 O8 127.10(16) 2_655 . . . ?
N1 N2 B1 O7 66.8(3) . . . . ?
N2 N2 B1 O7 -104.80(16) 2_655 . . . ?
N1 N2 B1 N3 175.4(2) . . . . ?
N2 N2 B1 N3 3.84(14) 2_655 . . . ?
N1 N3 B1 O8 -127.1(2) 2_655 . . . ?
C11 N3 B1 O8 60.8(3) . . . . ?
N1 N3 B1 O7 111.38(19) 2_655 . . . ?
C11 N3 B1 O7 -60.7(3) . . . . ?
N1 N3 B1 N2 -4.6(2) 2_655 . . . ?
C11 N3 B1 N2 -176.67(18) . . . . ?
S2 O1 B2 O4 49.3(3) . . . . ?
S2 O1 B2 N4 -82.2(3) . . . . ?
S2 O1 B2 N6 174.61(15) . . . . ?
S3 O4 B2 O1 -172.32(14) . . . . ?
S3 O4 B2 N4 -40.4(3) . . . . ?
S3 O4 B2 N6 65.9(3) . . . . ?
N5 N4 B2 O1 68.8(4) . . . . ?
N4 N4 B2 O1 -117.5(3) 5 . . . ?
N5 N4 B2 O4 -59.3(4) . . . . ?
N4 N4 B2 O4 114.4(3) 5 . . . ?
N5 N4 B2 N6 -178.4(3) . . . . ?
N4 N4 B2 N6 -4.7(3) 5 . . . ?
N5 N6 B2 O1 123.0(2) 5 . . . ?
C1 N6 B2 O1 -55.4(3) . . . . ?
N5 N6 B2 O4 -115.6(2) 5 . . . ?
C1 N6 B2 O4 66.0(3) . . . . ?
N5 N6 B2 N4 4.1(2) 5 . . . ?
C1 N6 B2 N4 -174.3(2) . . . . ?
N1 N3 C11 C12 120.0(2) 2_655 . . . ?
B1 N3 C11 C12 -68.1(3) . . . . ?
C18 C10 C12 C15 1.1(4) . . . . ?
C18 C10 C12 C11 -179.5(2) . . . . ?
N3 C11 C12 C10 107.5(2) . . . . ?
N3 C11 C12 C15 -73.2(3) . . . . ?
O9 S4 C13 F7 -177.4(2) . . . . ?
O11 S4 C13 F7 50.0(2) . . . . ?
O8 S4 C13 F7 -64.8(2) . . . . ?
O9 S4 C13 F9 -56.5(2) . . . . ?
O11 S4 C13 F9 170.92(17) . . . . ?
O8 S4 C13 F9 56.13(19) . . . . ?
O9 S4 C13 F8 62.6(2) . . . . ?
O11 S4 C13 F8 -70.0(2) . . . . ?
O8 S4 C13 F8 175.21(19) . . . . ?
C10 C12 C15 C17 -0.9(4) . . . . ?
C11 C12 C15 C17 179.7(2) . . . . ?
O12 S1 C16 F11 -45.8(2) . . . . ?
O10 S1 C16 F11 -178.0(2) . . . . ?
O7 S1 C16 F11 70.1(2) . . . . ?
O12 S1 C16 F12 -166.59(18) . . . . ?
O10 S1 C16 F12 61.2(2) . . . . ?
O7 S1 C16 F12 -50.7(2) . . . . ?
O12 S1 C16 F10 74.2(2) . . . . ?
O10 S1 C16 F10 -58.0(2) . . . . ?
O7 S1 C16 F10 -169.90(17) . . . . ?
C18 C14 C17 C15 0.3(4) . . . . ?
C12 C15 C17 C14 0.2(4) . . . . ?
C17 C14 C18 C10 -0.1(4) . . . . ?
C12 C10 C18 C14 -0.6(4) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2512982'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 B2 Cl4 N6'
_chemical_formula_sum            'C14 H14 B2 Cl4 N6'
_chemical_formula_weight         429.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.510(5)
_cell_length_b                   10.265(5)
_cell_length_c                   11.092(6)
_cell_angle_alpha                95.1397(11)
_cell_angle_beta                 108.318(6)
_cell_angle_gamma                109.543(6)
_cell_volume                     945.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1069
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      27.4

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.458
_exptl_special_details           
;
 ?
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            9687
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.232
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4232
_reflns_number_gt                2840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    SIR-2014
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.0505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4232
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.2022(2) 0.9609(2) 0.5917(2) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.0726(2) 0.9195(2) 0.6168(2) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.0308(2) 1.0378(2) 0.4590(2) 0.0208(5) Uani 1 1 d . . . . .
B1 B 0.2035(4) 1.0477(3) 0.4838(3) 0.0213(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35261(8) 1.22709(7) 0.54769(7) 0.03137(19) Uani 1 1 d . . . . .
Cl2 Cl 0.22794(8) 0.95667(7) 0.34790(6) 0.02662(18) Uani 1 1 d . . . . .
C1 C 0.3355(3) 0.9240(3) 0.6692(3) 0.0256(6) Uani 1 1 d . . . . .
H1 H 0.373559 0.972175 0.761496 0.031 Uiso 1 1 calc R U . . .
H1A H 0.425727 0.959124 0.638552 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2874(3) 0.7672(3) 0.6598(3) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.2557(3) 0.7079(3) 0.7606(3) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.262801 0.766880 0.835143 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2142(3) 0.5646(3) 0.7543(3) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.193704 0.525703 0.824509 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2025(4) 0.4786(3) 0.6473(3) 0.0424(8) Uani 1 1 d . . . . .
H5 H 0.172794 0.379724 0.642478 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2341(5) 0.5363(4) 0.5457(3) 0.0565(11) Uani 1 1 d . . . . .
H6 H 0.226612 0.477123 0.471105 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2766(4) 0.6801(4) 0.5535(3) 0.0448(9) Uani 1 1 d . . . . .
H7 H 0.298671 0.719259 0.483928 0.054 Uiso 1 1 calc R U . . .
N4 N -0.1913(2) 0.8159(2) 0.88941(19) 0.0148(5) Uani 1 1 d . . . . .
N5 N -0.0656(2) 0.8775(2) 0.8616(2) 0.0176(5) Uani 1 1 d . . . . .
N6 N -0.0300(2) 1.0094(2) 1.04790(19) 0.0158(5) Uani 1 1 d . . . . .
B2 B -0.1953(3) 0.8899(3) 1.0157(3) 0.0167(6) Uani 1 1 d . . . . .
Cl3 Cl -0.35632(7) 0.95584(7) 0.97901(7) 0.02426(17) Uani 1 1 d . . . . .
Cl4 Cl -0.20145(8) 0.78090(7) 1.13559(6) 0.02364(17) Uani 1 1 d . . . . .
C8 C -0.3156(3) 0.6867(3) 0.7953(2) 0.0207(6) Uani 1 1 d . . . . .
H8 H -0.314892 0.693726 0.707083 0.025 Uiso 1 1 calc R U . . .
H8A H -0.422091 0.679744 0.794930 0.025 Uiso 1 1 calc R U . . .
C9 C -0.2906(3) 0.5545(3) 0.8266(2) 0.0189(6) Uani 1 1 d . . . . .
C10 C -0.1640(4) 0.5270(3) 0.8119(3) 0.0367(8) Uani 1 1 d . . . . .
H10 H -0.090346 0.593320 0.784248 0.044 Uiso 1 1 calc R U . . .
C11 C -0.1429(4) 0.4040(3) 0.8370(4) 0.0470(9) Uani 1 1 d . . . . .
H11 H -0.055488 0.386027 0.826103 0.056 Uiso 1 1 calc R U . . .
C12 C -0.2484(4) 0.3077(3) 0.8778(3) 0.0317(7) Uani 1 1 d . . . . .
H12 H -0.233560 0.223483 0.895753 0.038 Uiso 1 1 calc R U . . .
C13 C -0.3733(3) 0.3333(3) 0.8923(3) 0.0285(7) Uani 1 1 d . . . . .
H13 H -0.446284 0.266660 0.920340 0.034 Uiso 1 1 calc R U . . .
C14 C -0.3958(3) 0.4560(3) 0.8666(3) 0.0258(6) Uani 1 1 d . . . . .
H14 H -0.484491 0.472383 0.876613 0.031 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
N1 N2 1.290(3) . ?
N1 C1 1.478(3) . ?
N1 B1 1.555(4) . ?
N2 N3 1.304(3) 2_576 ?
N3 N3 1.389(4) 2_576 ?
N3 B1 1.544(4) . ?
B1 Cl1 1.815(3) . ?
B1 Cl2 1.820(3) . ?
C1 C2 1.502(4) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C7 1.369(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N4 N5 1.297(3) . ?
N4 C8 1.474(3) . ?
N4 B2 1.550(3) . ?
N5 N6 1.301(3) 2_577 ?
N6 N6 1.383(4) 2_577 ?
N6 B2 1.543(3) . ?
B2 Cl4 1.816(3) . ?
B2 Cl3 1.822(3) . ?
C8 C9 1.505(4) . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.378(4) . ?
C9 C14 1.380(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.352(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 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
N2 N1 C1 117.3(2) . . ?
N2 N1 B1 116.4(2) . . ?
C1 N1 B1 126.3(2) . . ?
N1 N2 N3 109.1(2) . 2_576 ?
N2 N3 N3 111.6(2) 2_576 2_576 ?
N2 N3 B1 137.9(2) 2_576 . ?
N3 N3 B1 110.5(2) 2_576 . ?
N3 B1 N1 92.45(19) . . ?
N3 B1 Cl1 113.3(2) . . ?
N1 B1 Cl1 111.87(19) . . ?
N3 B1 Cl2 114.67(19) . . ?
N1 B1 Cl2 111.2(2) . . ?
Cl1 B1 Cl2 111.90(16) . . ?
N1 C1 C2 112.5(2) . . ?
N1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
H1 C1 H1A 107.8 . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N5 N4 C8 116.4(2) . . ?
N5 N4 B2 115.98(19) . . ?
C8 N4 B2 127.6(2) . . ?
N4 N5 N6 108.7(2) . 2_577 ?
N5 N6 N6 112.3(2) 2_577 2_577 ?
N5 N6 B2 137.6(2) 2_577 . ?
N6 N6 B2 110.0(2) 2_577 . ?
N6 B2 N4 92.97(18) . . ?
N6 B2 Cl4 113.97(18) . . ?
N4 B2 Cl4 113.17(18) . . ?
N6 B2 Cl3 111.99(18) . . ?
N4 B2 Cl3 111.02(18) . . ?
Cl4 B2 Cl3 112.32(15) . . ?
N4 C8 C9 112.5(2) . . ?
N4 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
N4 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
H8 C8 H8A 107.8 . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 120.5(2) . . ?
C14 C9 C8 121.2(2) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.6(3) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?

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
C1 N1 N2 N3 179.3(2) . . . 2_576 ?
B1 N1 N2 N3 0.4(3) . . . 2_576 ?
N2 N3 B1 N1 -179.9(3) 2_576 . . . ?
N3 N3 B1 N1 0.3(3) 2_576 . . . ?
N2 N3 B1 Cl1 65.0(4) 2_576 . . . ?
N3 N3 B1 Cl1 -114.8(3) 2_576 . . . ?
N2 N3 B1 Cl2 -65.2(4) 2_576 . . . ?
N3 N3 B1 Cl2 115.0(3) 2_576 . . . ?
N2 N1 B1 N3 -0.4(3) . . . . ?
C1 N1 B1 N3 -179.2(2) . . . . ?
N2 N1 B1 Cl1 116.0(2) . . . . ?
C1 N1 B1 Cl1 -62.8(3) . . . . ?
N2 N1 B1 Cl2 -118.1(2) . . . . ?
C1 N1 B1 Cl2 63.1(3) . . . . ?
N2 N1 C1 C2 57.0(3) . . . . ?
B1 N1 C1 C2 -124.2(3) . . . . ?
N1 C1 C2 C7 78.7(3) . . . . ?
N1 C1 C2 C3 -102.6(3) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C1 C2 C7 C6 179.3(3) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C8 N4 N5 N6 178.65(18) . . . 2_577 ?
B2 N4 N5 N6 0.6(3) . . . 2_577 ?
N5 N6 B2 N4 179.8(3) 2_577 . . . ?
N6 N6 B2 N4 1.0(3) 2_577 . . . ?
N5 N6 B2 Cl4 -63.2(3) 2_577 . . . ?
N6 N6 B2 Cl4 118.0(2) 2_577 . . . ?
N5 N6 B2 Cl3 65.7(3) 2_577 . . . ?
N6 N6 B2 Cl3 -113.1(2) 2_577 . . . ?
N5 N4 B2 N6 -1.0(2) . . . . ?
C8 N4 B2 N6 -178.8(2) . . . . ?
N5 N4 B2 Cl4 -118.7(2) . . . . ?
C8 N4 B2 Cl4 63.5(3) . . . . ?
N5 N4 B2 Cl3 114.0(2) . . . . ?
C8 N4 B2 Cl3 -63.9(3) . . . . ?
N5 N4 C8 C9 90.8(3) . . . . ?
B2 N4 C8 C9 -91.4(3) . . . . ?
N4 C8 C9 C10 -69.7(3) . . . . ?
N4 C8 C9 C14 112.3(3) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
C8 C9 C14 C13 178.6(2) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2512983'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 B2 N6'
_chemical_formula_sum            'C18 H26 B2 N6'
_chemical_formula_weight         348.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.046(2)
_cell_length_b                   6.4077(13)
_cell_length_c                   13.815(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.687(6)
_cell_angle_gamma                90
_cell_volume                     957.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1549
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            7850
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2171
_reflns_number_gt                1583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    SIR-2014
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2171
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.82126(12) 0.0723(2) 1.02701(11) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.872291 -0.041861 1.062424 0.028 Uiso 1 1 calc R U . . .
H2 H 0.839560 0.200373 1.067383 0.028 Uiso 1 1 calc R U . . .
C2 C 0.85817(11) 0.1068(2) 0.92950(10) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.85222(13) -0.0538(3) 0.86133(12) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.822544 -0.187150 0.875631 0.035 Uiso 1 1 calc R U . . .
C4 C 0.88928(14) -0.0210(3) 0.77257(12) 0.0380(5) Uani 1 1 d . . . . .
H4 H 0.884246 -0.131162 0.725893 0.046 Uiso 1 1 calc R U . . .
C5 C 0.93357(14) 0.1722(3) 0.75204(12) 0.0391(5) Uani 1 1 d . . . . .
H5 H 0.960236 0.194220 0.691639 0.047 Uiso 1 1 calc R U . . .
C6 C 0.93910(15) 0.3324(3) 0.81880(13) 0.0374(4) Uani 1 1 d . . . . .
H6 H 0.969253 0.465377 0.804504 0.045 Uiso 1 1 calc R U . . .
C7 C 0.90081(13) 0.3000(2) 0.90670(12) 0.0280(4) Uani 1 1 d . . . . .
H7 H 0.903777 0.412006 0.952193 0.034 Uiso 1 1 calc R U . . .
N1 N 0.69068(10) 0.01946(18) 1.01867(8) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.61074(10) 0.13211(19) 0.95893(9) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.49993(10) 0.07933(18) 0.96527(9) 0.0199(3) Uani 1 1 d . . . . .
B1 B 0.36252(13) 0.1481(3) 0.91675(12) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.32797(13) 0.0945(2) 0.80158(11) 0.0254(3) Uani 1 1 d . . . . .
H8 H 0.371054 0.191126 0.765126 0.038 Uiso 1 1 calc R U . . .
H9 H 0.238505 0.108462 0.777974 0.038 Uiso 1 1 calc R U . . .
H10 H 0.353151 -0.048935 0.790943 0.038 Uiso 1 1 calc R U . . .
C9 C 0.33229(13) 0.3807(2) 0.94553(11) 0.0258(3) Uani 1 1 d . . . . .
H11 H 0.354089 0.397257 1.017486 0.039 Uiso 1 1 calc R U . . .
H12 H 0.243875 0.408338 0.922529 0.039 Uiso 1 1 calc R U . . .
H13 H 0.380319 0.479318 0.914271 0.039 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
C1 N1 1.4632(16) . ?
C1 C2 1.501(2) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C7 1.383(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 N2 1.2987(16) . ?
N1 B1 1.583(2) 3_657 ?
N2 N3 1.2898(15) . ?
N3 N3 1.398(2) 3_657 ?
N3 B1 1.5922(17) . ?
B1 C9 1.595(2) . ?
B1 C8 1.597(2) . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 H11 0.9800 . ?
C9 H12 0.9800 . ?
C9 H13 0.9800 . ?

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 C1 C2 113.96(11) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
N1 C1 H2 108.8 . . ?
C2 C1 H2 108.8 . . ?
H1 C1 H2 107.7 . . ?
C7 C2 C3 118.74(14) . . ?
C7 C2 C1 120.23(13) . . ?
C3 C2 C1 121.02(14) . . ?
C4 C3 C2 120.41(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.88(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.10(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.92(16) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.94(15) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N2 N1 C1 117.01(11) . . ?
N2 N1 B1 116.92(11) . 3_657 ?
C1 N1 B1 125.80(10) . 3_657 ?
N3 N2 N1 110.10(11) . . ?
N2 N3 N3 111.60(12) . 3_657 ?
N2 N3 B1 137.37(12) . . ?
N3 N3 B1 111.02(12) 3_657 . ?
N1 B1 N3 90.35(10) 3_657 . ?
N1 B1 C9 111.88(12) 3_657 . ?
N3 B1 C9 112.55(11) . . ?
N1 B1 C8 112.01(12) 3_657 . ?
N3 B1 C8 112.03(11) . . ?
C9 B1 C8 115.44(12) . . ?
B1 C8 H8 109.5 . . ?
B1 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
B1 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
B1 C9 H11 109.5 . . ?
B1 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
B1 C9 H13 109.5 . . ?
H11 C9 H13 109.5 . . ?
H12 C9 H13 109.5 . . ?

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
N1 C1 C2 C7 117.15(14) . . . . ?
N1 C1 C2 C3 -63.88(17) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C4 -178.50(12) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C3 C2 C7 C6 -1.2(2) . . . . ?
C1 C2 C7 C6 177.76(13) . . . . ?
C2 C1 N1 N2 -46.21(17) . . . . ?
C2 C1 N1 B1 139.99(13) . . . 3_657 ?
C1 N1 N2 N3 -174.72(12) . . . . ?
B1 N1 N2 N3 -0.36(16) 3_657 . . . ?
N1 N2 N3 N3 0.79(18) . . . 3_657 ?
N1 N2 N3 B1 179.52(15) . . . . ?
N2 N3 B1 N1 -179.33(15) . . . 3_657 ?
N3 N3 B1 N1 -0.59(15) 3_657 . . 3_657 ?
N2 N3 B1 C9 -65.4(2) . . . . ?
N3 N3 B1 C9 113.37(15) 3_657 . . . ?
N2 N3 B1 C8 66.7(2) . . . . ?
N3 N3 B1 C8 -114.58(15) 3_657 . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050

