# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2086308'
loop_
_audit_author_name
_audit_author_address
'Tie Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B3 F12 K, C7 H16 N2'
_chemical_formula_sum            'C7 H16 B3 F12 K N2'
_chemical_formula_weight         427.75

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8794(4)
_cell_length_b                   8.9060(4)
_cell_length_c                   19.7825(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.608(3)
_cell_angle_gamma                90.00
_cell_volume                     1513.31(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5228
_cell_measurement_theta_min      2.5810
_cell_measurement_theta_max      30.7550

_exptl_crystal_description       Strip
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6694
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         24.25
_reflns_number_total             2450
_reflns_number_gt                2123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2351
_refine_ls_number_parameters     234
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1424
_refine_ls_wR_factor_ref         0.2987
_refine_ls_wR_factor_gt          0.2964
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.003

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
K1 K 0.0081(3) -0.0105(3) 0.26670(13) 0.0694(7) Uani 1 1 d . . .
F2 F 0.1098(8) 0.1202(6) 0.3849(3) 0.0826(19) Uani 1 1 d . . .
F4 F 0.0361(14) 0.3271(15) 0.3371(7) 0.070(3) Uani 0.50 1 d PU . .
F6 F 0.2950(10) 0.3139(12) 0.4088(5) 0.0505(9) Uani 0.50 1 d PU . .
F7 F 0.1538(5) 0.3078(5) 0.4678(2) 0.0404(11) Uani 1 1 d . . .
F8 F 0.2355(7) -0.1556(7) 0.3368(3) 0.087(2) Uani 1 1 d U . .
F10 F 0.3553(8) -0.2112(12) 0.2755(4) 0.119(3) Uani 1 1 d U . .
F12 F -0.2186(9) 0.1237(8) 0.2122(6) 0.178(6) Uani 1 1 d . . .
F13 F 0.4402(5) -0.3112(5) 0.3918(2) 0.0413(12) Uani 1 1 d . . .
F14 F 0.2831(4) 0.1937(5) 0.1675(2) 0.0382(11) Uani 1 1 d . . .
F15 F 0.0232(6) 0.1867(9) 0.0974(3) 0.079(2) Uani 1 1 d . . .
F16 F 0.1395(6) 0.1355(7) 0.2225(3) 0.0694(17) Uani 1 1 d . . .
F17 F -0.1413(7) -0.1313(6) 0.3138(4) 0.0856(17) Uani 1 1 d . . .
B1 B 0.3122(8) -0.2651(9) 0.3230(4) 0.0263(18) Uani 1 1 d . . .
B2 B 0.1611(8) 0.2631(9) 0.4023(4) 0.0251(18) Uani 1 1 d . . .
B7 B 0.1443(9) 0.2229(9) 0.1672(4) 0.0258(18) Uani 1 1 d . . .
N1 N 0.3390(6) 0.9315(6) 0.0905(3) 0.0279(14) Uani 1 1 d . . .
H1 H 0.3410 1.0335 0.0933 0.033 Uiso 1 1 d R . .
N2 N 0.3317(5) 0.6499(5) 0.0831(3) 0.0152(11) Uani 1 1 d . . .
C5 C 0.4738(7) 0.7014(8) 0.1557(3) 0.0259(16) Uani 1 1 d . . .
H5A H 0.5664 0.6641 0.1560 0.031 Uiso 1 1 calc R . .
H5B H 0.4722 0.6611 0.2008 0.031 Uiso 1 1 calc R . .
C6 C 0.4792(8) 0.8698(8) 0.1599(4) 0.036(2) Uani 1 1 d . . .
H6A H 0.4809 0.9029 0.2070 0.043 Uiso 1 1 calc R . .
H6B H 0.5728 0.9060 0.1610 0.043 Uiso 1 1 calc R . .
C8 C 0.1969(7) 0.8774(8) 0.0886(5) 0.0368(19) Uani 1 1 d . . .
H8A H 0.1062 0.9205 0.0444 0.044 Uiso 1 1 calc R . .
H8B H 0.1965 0.9082 0.1356 0.044 Uiso 1 1 calc R . .
C9 C 0.1905(6) 0.7079(8) 0.0825(4) 0.0244(15) Uani 1 1 d . . .
H9A H 0.1834 0.6655 0.1258 0.029 Uiso 1 1 calc R . .
H9B H 0.0986 0.6778 0.0347 0.029 Uiso 1 1 calc R . .
C10 C 0.3380(7) 0.7140(8) 0.0138(3) 0.0246(15) Uani 1 1 d . . .
H10A H 0.2480 0.6808 -0.0340 0.029 Uiso 1 1 calc R . .
H10B H 0.4309 0.6785 0.0138 0.029 Uiso 1 1 calc R . .
C11 C 0.3400(9) 0.8838(8) 0.0179(4) 0.0369(18) Uani 1 1 d . . .
H11A H 0.2495 0.9242 -0.0274 0.044 Uiso 1 1 calc R . .
H11B H 0.4325 0.9221 0.0185 0.044 Uiso 1 1 calc R . .
C13 C 0.3265(10) 0.4840(8) 0.0784(5) 0.047(2) Uani 1 1 d . . .
H13A H 0.3186 0.4437 0.1214 0.070 Uiso 1 1 calc R . .
H13B H 0.4198 0.4474 0.0804 0.070 Uiso 1 1 calc R . .
H13C H 0.2377 0.4532 0.0305 0.070 Uiso 1 1 calc R . .
F4' F 0.0861(15) 0.3676(15) 0.3470(7) 0.070(3) Uani 0.50 1 d P . .
F6' F 0.3121(12) 0.2377(14) 0.4244(6) 0.062(3) Uiso 0.50 1 d 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
K1 F4' 2.244(13) 2_545 ?
K1 F12 2.285(8) . ?
K1 F16 2.294(6) . ?
K1 F4 2.370(13) 2_545 ?
K1 F2 2.347(6) . ?
K1 F8 2.359(6) . ?
K1 F17 2.359(7) . ?
K1 F4 3.267(14) . ?
K1 B2 3.378(8) . ?
K1 B7 3.401(9) 2_545 ?
K1 B1 3.479(8) . ?
K1 B1 3.520(8) 2 ?
F2 B2 1.350(10) . ?
F4 F4' 0.56(2) . ?
F4 B2 1.393(13) . ?
F4 K1 2.370(13) 2 ?
F6 F6' 0.729(14) . ?
F6 B2 1.343(13) . ?
F7 B2 1.390(9) . ?
F8 B1 1.343(10) . ?
F10 B1 1.300(11) . ?
F12 B1 1.298(10) 2 ?
F13 B1 1.385(8) . ?
F14 B7 1.392(9) . ?
F15 B7 1.345(8) . ?
F16 B7 1.363(9) . ?
F17 B7 1.356(9) 2_545 ?
B1 F12 1.298(10) 2_545 ?
B1 K1 3.520(8) 2_545 ?
B2 F4' 1.346(14) . ?
B2 F6' 1.351(13) . ?
B2 K1 3.538(8) 2 ?
B7 F17 1.356(9) 2 ?
B7 K1 3.400(9) 2 ?
N1 C8 1.467(9) . ?
N1 C6 1.492(8) . ?
N1 C11 1.503(10) . ?
N1 H1 0.9100 . ?
N2 C9 1.482(8) . ?
N2 C13 1.480(9) . ?
N2 C10 1.515(8) . ?
N2 C5 1.501(7) . ?
C5 C6 1.501(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.513(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
F4' K1 2.244(13) 2 ?

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
F4' K1 F12 87.5(4) 2_545 . ?
F4' K1 F16 85.7(4) 2_545 . ?
F12 K1 F16 97.5(3) . . ?
F4' K1 F4 13.7(5) 2_545 2_545 ?
F12 K1 F4 101.1(4) . 2_545 ?
F16 K1 F4 85.0(4) . 2_545 ?
F4' K1 F2 178.8(5) 2_545 . ?
F12 K1 F2 92.8(3) . . ?
F16 K1 F2 93.1(2) . . ?
F4 K1 F2 166.2(3) 2_545 . ?
F4' K1 F8 97.3(4) 2_545 . ?
F12 K1 F8 172.3(4) . . ?
F16 K1 F8 88.9(2) . . ?
F4 K1 F8 83.6(3) 2_545 . ?
F2 K1 F8 82.6(2) . . ?
F4' K1 F17 98.3(5) 2_545 . ?
F12 K1 F17 76.5(3) . . ?
F16 K1 F17 172.6(3) . . ?
F4 K1 F17 100.4(4) 2_545 . ?
F2 K1 F17 82.9(2) . . ?
F8 K1 F17 96.8(2) . . ?
F4' K1 F4 141.1(4) 2_545 . ?
F12 K1 F4 65.0(3) . . ?
F16 K1 F4 72.3(3) . . ?
F4 K1 F4 150.7(4) 2_545 . ?
F2 K1 F4 38.2(3) . . ?
F8 K1 F4 113.5(3) . . ?
F17 K1 F4 100.9(3) . . ?
F4' K1 B2 161.1(4) 2_545 . ?
F12 K1 B2 87.0(3) . . ?
F16 K1 B2 77.2(2) . . ?
F4 K1 B2 161.3(4) 2_545 . ?
F2 K1 B2 17.8(2) . . ?
F8 K1 B2 90.3(2) . . ?
F17 K1 B2 97.9(2) . . ?
F4 K1 B2 24.1(2) . . ?
F4' K1 B7 90.3(4) 2_545 2_545 ?
F12 K1 B7 91.7(3) . 2_545 ?
F16 K1 B7 169.7(2) . 2_545 ?
F4 K1 B7 88.9(4) 2_545 2_545 ?
F2 K1 B7 90.9(2) . 2_545 ?
F8 K1 B7 82.3(2) . 2_545 ?
F17 K1 B7 17.6(2) . 2_545 ?
F4 K1 B7 116.0(3) . 2_545 ?
B2 K1 B7 107.9(2) . 2_545 ?
F4' K1 B1 82.5(4) 2_545 . ?
F12 K1 B1 169.2(3) . . ?
F16 K1 B1 86.0(2) . . ?
F4 K1 B1 68.9(3) 2_545 . ?
F2 K1 B1 97.3(2) . . ?
F8 K1 B1 14.85(18) . . ?
F17 K1 B1 100.7(2) . . ?
F4 K1 B1 125.8(2) . . ?
B2 K1 B1 103.82(18) . . ?
B7 K1 B1 84.2(2) 2_545 . ?
F4' K1 B1 88.3(4) 2_545 2 ?
F12 K1 B1 8.1(3) . 2 ?
F16 K1 B1 89.6(2) . 2 ?
F4 K1 B1 102.0(3) 2_545 2 ?
F2 K1 B1 91.7(2) . 2 ?
F8 K1 B1 174.1(2) . 2 ?
F17 K1 B1 84.3(2) . 2 ?
F4 K1 B1 60.6(2) . 2 ?
B2 K1 B1 83.74(18) . 2 ?
B7 K1 B1 99.7(2) 2_545 2 ?
B1 K1 B1 170.12(9) . 2 ?
B2 F2 K1 130.1(5) . . ?
F4' F4 B2 73.5(19) . . ?
F4' F4 K1 70(2) . 2 ?
B2 F4 K1 138.8(9) . 2 ?
F4' F4 K1 128(3) . . ?
B2 F4 K1 82.4(7) . . ?
K1 F4 K1 104.6(4) 2 . ?
F6' F6 B2 74.9(13) . . ?
B1 F8 K1 138.4(4) . . ?
B1 F12 K1 157.7(8) 2 . ?
B7 F16 K1 151.7(4) . . ?
B7 F17 K1 130.6(5) 2_545 . ?
F10 B1 F12 107.2(9) . 2_545 ?
F10 B1 F8 107.3(8) . . ?
F12 B1 F8 109.8(8) 2_545 . ?
F10 B1 F13 110.7(6) . . ?
F12 B1 F13 111.3(7) 2_545 . ?
F8 B1 F13 110.4(6) . . ?
F10 B1 K1 93.9(5) . . ?
F12 B1 K1 92.9(5) 2_545 . ?
F8 B1 K1 26.8(3) . . ?
F13 B1 K1 137.1(5) . . ?
F10 B1 K1 113.5(5) . 2_545 ?
F12 B1 K1 14.3(5) 2_545 2_545 ?
F8 B1 K1 95.5(5) . 2_545 ?
F13 B1 K1 117.9(5) . 2_545 ?
K1 B1 K1 79.87(15) . 2_545 ?
F4' B2 F6' 117.1(10) . . ?
F4' B2 F6 88.0(9) . . ?
F6' B2 F6 31.4(6) . . ?
F4' B2 F2 117.2(8) . . ?
F6' B2 F2 98.1(8) . . ?
F6 B2 F2 124.8(8) . . ?
F4' B2 F7 107.3(9) . . ?
F6' B2 F7 107.8(7) . . ?
F6 B2 F7 108.5(7) . . ?
F2 B2 F7 108.8(7) . . ?
F4' B2 F4 23.6(8) . . ?
F6' B2 F4 134.4(10) . . ?
F6 B2 F4 109.4(9) . . ?
F2 B2 F4 95.7(7) . . ?
F7 B2 F4 108.4(8) . . ?
F4' B2 K1 90.1(7) . . ?
F6' B2 K1 97.2(6) . . ?
F6 B2 K1 110.6(6) . . ?
F2 B2 K1 32.1(3) . . ?
F7 B2 K1 137.5(5) . . ?
F4 B2 K1 73.5(6) . . ?
F4' B2 K1 12.6(7) . 2 ?
F6' B2 K1 109.3(7) . 2 ?
F6 B2 K1 83.2(5) . 2 ?
F2 B2 K1 110.7(4) . 2 ?
F7 B2 K1 119.9(4) . 2 ?
F4 B2 K1 26.2(6) . 2 ?
K1 B2 K1 80.99(15) . 2 ?
F15 B7 F17 112.6(7) . 2 ?
F15 B7 F16 108.7(7) . . ?
F17 B7 F16 108.1(7) 2 . ?
F15 B7 F14 109.6(6) . . ?
F17 B7 F14 109.5(6) 2 . ?
F16 B7 F14 108.3(6) . . ?
F15 B7 K1 102.9(5) . 2 ?
F17 B7 K1 31.8(4) 2 2 ?
F16 B7 K1 83.8(5) . 2 ?
F14 B7 K1 138.6(5) . 2 ?
F15 B7 K1 92.3(5) . . ?
F17 B7 K1 109.9(5) 2 . ?
F16 B7 K1 17.8(3) . . ?
F14 B7 K1 122.0(4) . . ?
K1 B7 K1 80.47(18) 2 . ?
C8 N1 C6 110.1(6) . . ?
C8 N1 C11 109.9(5) . . ?
C6 N1 C11 109.5(6) . . ?
C8 N1 H1 108.8 . . ?
C6 N1 H1 109.2 . . ?
C11 N1 H1 109.3 . . ?
C9 N2 C13 110.1(6) . . ?
C9 N2 C10 108.7(4) . . ?
C13 N2 C10 109.6(6) . . ?
C9 N2 C5 109.5(5) . . ?
C13 N2 C5 110.6(5) . . ?
C10 N2 C5 108.3(5) . . ?
N2 C5 C6 110.4(5) . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 109.0(5) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C8 C9 109.4(6) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 110.2(5) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 109.4(5) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 N1 109.1(6) . . ?
C10 C11 H11A 109.9 . . ?
N1 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
N1 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F4 F4' B2 83(2) . . ?
F4 F4' K1 96(2) . 2 ?
B2 F4' K1 159.8(11) . 2 ?
F6 F6' B2 73.7(13) . . ?

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
F4' K1 F2 B2 30(20) 2_545 . . . ?
F12 K1 F2 B2 -71.2(7) . . . . ?
F16 K1 F2 B2 26.5(7) . . . . ?
F4 K1 F2 B2 108.1(18) 2_545 . . . ?
F8 K1 F2 B2 115.0(7) . . . . ?
F17 K1 F2 B2 -147.2(7) . . . . ?
F4 K1 F2 B2 -29.4(7) . . . . ?
B7 K1 F2 B2 -162.9(7) 2_545 . . . ?
B1 K1 F2 B2 112.8(7) . . . . ?
B1 K1 F2 B2 -63.2(7) 2 . . . ?
F4' K1 F4 F4' -95(3) 2_545 . . . ?
F12 K1 F4 F4' -143(3) . . . . ?
F16 K1 F4 F4' -36(3) . . . . ?
F4 K1 F4 F4' -77(3) 2_545 . . . ?
F2 K1 F4 F4' 84(3) . . . . ?
F8 K1 F4 F4' 45(3) . . . . ?
F17 K1 F4 F4' 147(3) . . . . ?
B2 K1 F4 F4' 62(3) . . . . ?
B7 K1 F4 F4' 138(3) 2_545 . . . ?
B1 K1 F4 F4' 35(3) . . . . ?
B1 K1 F4 F4' -136(3) 2 . . . ?
F4' K1 F4 B2 -156.8(7) 2_545 . . . ?
F12 K1 F4 B2 154.3(9) . . . . ?
F16 K1 F4 B2 -98.2(7) . . . . ?
F4 K1 F4 B2 -139.2(9) 2_545 . . . ?
F2 K1 F4 B2 21.6(5) . . . . ?
F8 K1 F4 B2 -17.5(8) . . . . ?
F17 K1 F4 B2 84.9(7) . . . . ?
B7 K1 F4 B2 75.3(7) 2_545 . . . ?
B1 K1 F4 B2 -27.0(9) . . . . ?
B1 K1 F4 B2 161.9(8) 2 . . . ?
F4' K1 F4 K1 -18.3(11) 2_545 . . 2 ?
F12 K1 F4 K1 -67.2(5) . . . 2 ?
F16 K1 F4 K1 40.3(4) . . . 2 ?
F4 K1 F4 K1 -0.7(2) 2_545 . . 2 ?
F2 K1 F4 K1 160.1(8) . . . 2 ?
F8 K1 F4 K1 121.1(4) . . . 2 ?
F17 K1 F4 K1 -136.6(4) . . . 2 ?
B2 K1 F4 K1 138.5(10) . . . 2 ?
B7 K1 F4 K1 -146.2(4) 2_545 . . 2 ?
B1 K1 F4 K1 111.6(4) . . . 2 ?
B1 K1 F4 K1 -59.6(3) 2 . . 2 ?
F4' K1 F8 B1 7.1(10) 2_545 . . . ?
F12 K1 F8 B1 135.0(19) . . . . ?
F16 K1 F8 B1 -78.4(9) . . . . ?
F4 K1 F8 B1 6.7(9) 2_545 . . . ?
F2 K1 F8 B1 -171.7(9) . . . . ?
F17 K1 F8 B1 106.4(9) . . . . ?
F4 K1 F8 B1 -148.5(9) . . . . ?
B2 K1 F8 B1 -155.6(9) . . . . ?
B7 K1 F8 B1 96.4(9) 2_545 . . . ?
B1 K1 F8 B1 -153.7(19) 2 . . . ?
F4' K1 F12 B1 -96(2) 2_545 . . 2 ?
F16 K1 F12 B1 -11(2) . . . 2 ?
F4 K1 F12 B1 -97(2) 2_545 . . 2 ?
F2 K1 F12 B1 83(2) . . . 2 ?
F8 K1 F12 B1 136(2) . . . 2 ?
F17 K1 F12 B1 165(2) . . . 2 ?
F4 K1 F12 B1 56(2) . . . 2 ?
B2 K1 F12 B1 66(2) . . . 2 ?
B7 K1 F12 B1 174(2) 2_545 . . 2 ?
B1 K1 F12 B1 -118.9(14) . . . 2 ?
F4' K1 F16 B7 50.6(12) 2_545 . . . ?
F12 K1 F16 B7 -36.3(12) . . . . ?
F4 K1 F16 B7 64.2(12) 2_545 . . . ?
F2 K1 F16 B7 -129.5(11) . . . . ?
F8 K1 F16 B7 147.9(11) . . . . ?
F17 K1 F16 B7 -72(2) . . . . ?
F4 K1 F16 B7 -97.0(12) . . . . ?
B2 K1 F16 B7 -121.5(12) . . . . ?
B7 K1 F16 B7 117.5(13) 2_545 . . . ?
B1 K1 F16 B7 133.4(12) . . . . ?
B1 K1 F16 B7 -37.8(12) 2 . . . ?
F4' K1 F17 B7 63.6(7) 2_545 . . 2_545 ?
F12 K1 F17 B7 148.9(7) . . . 2_545 ?
F16 K1 F17 B7 -174.2(15) . . . 2_545 ?
F4 K1 F17 B7 49.9(7) 2_545 . . 2_545 ?
F2 K1 F17 B7 -116.5(6) . . . 2_545 ?
F8 K1 F17 B7 -34.8(7) . . . 2_545 ?
F4 K1 F17 B7 -150.4(6) . . . 2_545 ?
B2 K1 F17 B7 -126.1(6) . . . 2_545 ?
B1 K1 F17 B7 -20.3(7) . . . 2_545 ?
B1 K1 F17 B7 151.0(6) 2 . . 2_545 ?
K1 F8 B1 F10 62.5(10) . . . . ?
K1 F8 B1 F12 -53.7(12) . . . 2_545 ?
K1 F8 B1 F13 -176.8(6) . . . . ?
K1 F8 B1 K1 -54.2(8) . . . 2_545 ?
F4' K1 B1 F10 65.2(6) 2_545 . . . ?
F12 K1 B1 F10 88(2) . . . . ?
F16 K1 B1 F10 -21.0(5) . . . . ?
F4 K1 B1 F10 65.2(6) 2_545 . . . ?
F2 K1 B1 F10 -113.6(5) . . . . ?
F8 K1 B1 F10 -122.0(11) . . . . ?
F17 K1 B1 F10 162.3(5) . . . . ?
F4 K1 B1 F10 -85.8(6) . . . . ?
B2 K1 B1 F10 -96.8(5) . . . . ?
B7 K1 B1 F10 156.2(5) 2_545 . . . ?
B1 K1 B1 F10 42.5(16) 2 . . . ?
F4' K1 B1 F12 -42.3(8) 2_545 . . 2_545 ?
F12 K1 B1 F12 -19(3) . . . 2_545 ?
F16 K1 B1 F12 -128.4(7) . . . 2_545 ?
F4 K1 B1 F12 -42.3(8) 2_545 . . 2_545 ?
F2 K1 B1 F12 138.9(7) . . . 2_545 ?
F8 K1 B1 F12 130.6(13) . . . 2_545 ?
F17 K1 B1 F12 54.8(7) . . . 2_545 ?
F4 K1 B1 F12 166.8(7) . . . 2_545 ?
B2 K1 B1 F12 155.8(7) . . . 2_545 ?
B7 K1 B1 F12 48.8(7) 2_545 . . 2_545 ?
B1 K1 B1 F12 -64.9(15) 2 . . 2_545 ?
F4' K1 B1 F8 -172.9(10) 2_545 . . . ?
F12 K1 B1 F8 -150(2) . . . . ?
F16 K1 B1 F8 101.0(9) . . . . ?
F4 K1 B1 F8 -172.9(10) 2_545 . . . ?
F2 K1 B1 F8 8.3(9) . . . . ?
F17 K1 B1 F8 -75.8(9) . . . . ?
F4 K1 B1 F8 36.2(10) . . . . ?
B2 K1 B1 F8 25.2(9) . . . . ?
B7 K1 B1 F8 -81.8(9) 2_545 . . . ?
B1 K1 B1 F8 164.5(13) 2 . . . ?
F4' K1 B1 F13 -168.4(8) 2_545 . . . ?
F12 K1 B1 F13 -145.4(19) . . . . ?
F16 K1 B1 F13 105.4(7) . . . . ?
F4 K1 B1 F13 -168.4(9) 2_545 . . . ?
F2 K1 B1 F13 12.8(8) . . . . ?
F8 K1 B1 F13 4.5(8) . . . . ?
F17 K1 B1 F13 -71.3(7) . . . . ?
F4 K1 B1 F13 40.7(9) . . . . ?
B2 K1 B1 F13 29.6(8) . . . . ?
B7 K1 B1 F13 -77.4(7) 2_545 . . . ?
B1 K1 B1 F13 168.9(10) 2 . . . ?
F4' K1 B1 K1 -48.0(4) 2_545 . . 2_545 ?
F12 K1 B1 K1 -25(2) . . . 2_545 ?
F16 K1 B1 K1 -134.2(2) . . . 2_545 ?
F4 K1 B1 K1 -48.0(4) 2_545 . . 2_545 ?
F2 K1 B1 K1 133.2(2) . . . 2_545 ?
F8 K1 B1 K1 124.9(9) . . . 2_545 ?
F17 K1 B1 K1 49.1(2) . . . 2_545 ?
F4 K1 B1 K1 161.1(3) . . . 2_545 ?
B2 K1 B1 K1 150.06(19) . . . 2_545 ?
B7 K1 B1 K1 43.01(16) 2_545 . . 2_545 ?
B1 K1 B1 K1 -70.7(13) 2 . . 2_545 ?
F6' F6 B2 F4' -158.3(15) . . . . ?
F6' F6 B2 F2 -36.1(15) . . . . ?
F6' F6 B2 F7 94.0(14) . . . . ?
F6' F6 B2 F4 -148.0(14) . . . . ?
F6' F6 B2 K1 -68.9(13) . . . . ?
F6' F6 B2 K1 -146.6(13) . . . 2 ?
K1 F2 B2 F4' 35.4(13) . . . . ?
K1 F2 B2 F6' -90.7(8) . . . . ?
K1 F2 B2 F6 -72.6(10) . . . . ?
K1 F2 B2 F7 157.4(5) . . . . ?
K1 F2 B2 F4 45.8(10) . . . . ?
K1 F2 B2 K1 23.6(8) . . . 2 ?
K1 F4 B2 F4' 30(2) 2 . . . ?
K1 F4 B2 F4' 133(3) . . . . ?
F4' F4 B2 F6' -49(3) . . . . ?
K1 F4 B2 F6' -20(2) 2 . . . ?
K1 F4 B2 F6' 83.8(12) . . . . ?
F4' F4 B2 F6 -27(3) . . . . ?
K1 F4 B2 F6 3.0(17) 2 . . . ?
K1 F4 B2 F6 106.6(7) . . . . ?
F4' F4 B2 F2 -157(3) . . . . ?
K1 F4 B2 F2 -126.9(12) 2 . . . ?
K1 F4 B2 F2 -23.4(5) . . . . ?
F4' F4 B2 F7 91(3) . . . . ?
K1 F4 B2 F7 121.1(12) 2 . . . ?
K1 F4 B2 F7 -135.4(5) . . . . ?
F4' F4 B2 K1 -133(3) . . . . ?
K1 F4 B2 K1 -103.5(13) 2 . . . ?
F4' F4 B2 K1 -30(2) . . . 2 ?
K1 F4 B2 K1 103.5(13) . . . 2 ?
F4' K1 B2 F4' 32.9(19) 2_545 . . . ?
F12 K1 B2 F4' -40.2(8) . . . . ?
F16 K1 B2 F4' 58.2(8) . . . . ?
F4 K1 B2 F4' 76.2(13) 2_545 . . . ?
F2 K1 B2 F4' -148.9(11) . . . . ?
F8 K1 B2 F4' 147.0(8) . . . . ?
F17 K1 B2 F4' -116.1(8) . . . . ?
F4 K1 B2 F4' -17.0(11) . . . . ?
B7 K1 B2 F4' -131.0(8) 2_545 . . . ?
B1 K1 B2 F4' 140.8(8) . . . . ?
B1 K1 B2 F4' -32.8(8) 2 . . . ?
F4' K1 B2 F6' -84.4(14) 2_545 . . . ?
F12 K1 B2 F6' -157.5(7) . . . . ?
F16 K1 B2 F6' -59.1(6) . . . . ?
F4 K1 B2 F6' -41.1(13) 2_545 . . . ?
F2 K1 B2 F6' 93.7(9) . . . . ?
F8 K1 B2 F6' 29.7(7) . . . . ?
F17 K1 B2 F6' 126.6(6) . . . . ?
F4 K1 B2 F6' -134.3(10) . . . . ?
B7 K1 B2 F6' 111.7(6) 2_545 . . . ?
B1 K1 B2 F6' 23.5(7) . . . . ?
B1 K1 B2 F6' -150.1(6) 2 . . . ?
F4' K1 B2 F6 -55.0(14) 2_545 . . . ?
F12 K1 B2 F6 -128.1(7) . . . . ?
F16 K1 B2 F6 -29.7(6) . . . . ?
F4 K1 B2 F6 -11.7(13) 2_545 . . . ?
F2 K1 B2 F6 123.1(10) . . . . ?
F8 K1 B2 F6 59.1(6) . . . . ?
F17 K1 B2 F6 156.0(6) . . . . ?
F4 K1 B2 F6 -104.9(10) . . . . ?
B7 K1 B2 F6 141.1(6) 2_545 . . . ?
B1 K1 B2 F6 52.8(6) . . . . ?
B1 K1 B2 F6 -120.7(6) 2 . . . ?
F4' K1 B2 F2 -178.2(13) 2_545 . . . ?
F12 K1 B2 F2 108.8(8) . . . . ?
F16 K1 B2 F2 -152.8(7) . . . . ?
F4 K1 B2 F2 -134.8(12) 2_545 . . . ?
F8 K1 B2 F2 -64.0(7) . . . . ?
F17 K1 B2 F2 32.8(7) . . . . ?
F4 K1 B2 F2 132.0(11) . . . . ?
B7 K1 B2 F2 17.9(7) 2_545 . . . ?
B1 K1 B2 F2 -70.3(7) . . . . ?
B1 K1 B2 F2 116.2(7) 2 . . . ?
F4' K1 B2 F7 149.2(12) 2_545 . . . ?
F12 K1 B2 F7 76.1(7) . . . . ?
F16 K1 B2 F7 174.6(7) . . . . ?
F4 K1 B2 F7 -167.4(10) 2_545 . . . ?
F2 K1 B2 F7 -32.6(7) . . . . ?
F8 K1 B2 F7 -96.7(6) . . . . ?
F17 K1 B2 F7 0.2(7) . . . . ?
F4 K1 B2 F7 99.3(10) . . . . ?
B7 K1 B2 F7 -14.7(7) 2_545 . . . ?
B1 K1 B2 F7 -102.9(6) . . . . ?
B1 K1 B2 F7 83.5(6) 2 . . . ?
F4' K1 B2 F4 49.9(13) 2_545 . . . ?
F12 K1 B2 F4 -23.2(8) . . . . ?
F16 K1 B2 F4 75.2(7) . . . . ?
F4 K1 B2 F4 93.2(13) 2_545 . . . ?
F2 K1 B2 F4 -132.0(11) . . . . ?
F8 K1 B2 F4 164.0(8) . . . . ?
F17 K1 B2 F4 -99.1(7) . . . . ?
B7 K1 B2 F4 -114.0(7) 2_545 . . . ?
B1 K1 B2 F4 157.7(7) . . . . ?
B1 K1 B2 F4 -15.8(7) 2 . . . ?
F4' K1 B2 K1 24.1(12) 2_545 . . 2 ?
F12 K1 B2 K1 -48.9(3) . . . 2 ?
F16 K1 B2 K1 49.48(17) . . . 2 ?
F4 K1 B2 K1 67.5(10) 2_545 . . 2 ?
F2 K1 B2 K1 -157.7(8) . . . 2 ?
F8 K1 B2 K1 138.3(2) . . . 2 ?
F17 K1 B2 K1 -124.9(2) . . . 2 ?
F4 K1 B2 K1 -25.8(7) . . . 2 ?
B7 K1 B2 K1 -139.77(19) 2_545 . . 2 ?
B1 K1 B2 K1 131.99(19) . . . 2 ?
B1 K1 B2 K1 -41.55(16) 2 . . 2 ?
K1 F16 B7 F15 -23.6(15) . . . . ?
K1 F16 B7 F17 98.9(11) . . . 2 ?
K1 F16 B7 F14 -142.6(9) . . . . ?
K1 F16 B7 K1 78.0(11) . . . 2 ?
F4' K1 B7 F15 29.4(6) 2_545 . . . ?
F12 K1 B7 F15 -58.2(5) . . . . ?
F16 K1 B7 F15 157.7(14) . . . . ?
F4 K1 B7 F15 43.2(5) 2_545 . . . ?
F2 K1 B7 F15 -150.9(5) . . . . ?
F8 K1 B7 F15 125.3(5) . . . . ?
F17 K1 B7 F15 -51.6(11) . . . . ?
F4 K1 B7 F15 -122.4(5) . . . . ?
B2 K1 B7 F15 -145.3(5) . . . . ?
B7 K1 B7 F15 36.0(11) 2_545 . . . ?
B1 K1 B7 F15 111.1(5) . . . . ?
B1 K1 B7 F15 -60.6(5) 2 . . . ?
F4' K1 B7 F17 144.4(6) 2_545 . . 2 ?
F12 K1 B7 F17 56.8(5) . . . 2 ?
F16 K1 B7 F17 -87.3(12) . . . 2 ?
F4 K1 B7 F17 158.2(5) 2_545 . . 2 ?
F2 K1 B7 F17 -35.9(5) . . . 2 ?
F8 K1 B7 F17 -119.6(5) . . . 2 ?
F17 K1 B7 F17 63.4(11) . . . 2 ?
F4 K1 B7 F17 -7.4(5) . . . 2 ?
B2 K1 B7 F17 -30.3(4) . . . 2 ?
B7 K1 B7 F17 151.0(9) 2_545 . . 2 ?
B1 K1 B7 F17 -133.8(5) . . . 2 ?
B1 K1 B7 F17 54.4(5) 2 . . 2 ?
F4' K1 B7 F16 -128.4(12) 2_545 . . . ?
F12 K1 B7 F16 144.0(12) . . . . ?
F4 K1 B7 F16 -114.6(12) 2_545 . . . ?
F2 K1 B7 F16 51.4(12) . . . . ?
F8 K1 B7 F16 -32.4(12) . . . . ?
F17 K1 B7 F16 150.7(13) . . . . ?
F4 K1 B7 F16 79.9(12) . . . . ?
B2 K1 B7 F16 57.0(11) . . . . ?
B7 K1 B7 F16 -121.7(11) 2_545 . . . ?
B1 K1 B7 F16 -46.6(12) . . . . ?
B1 K1 B7 F16 141.7(12) 2 . . . ?
F4' K1 B7 F14 -85.5(6) 2_545 . . . ?
F12 K1 B7 F14 -173.1(5) . . . . ?
F16 K1 B7 F14 42.9(10) . . . . ?
F4 K1 B7 F14 -71.7(6) 2_545 . . . ?
F2 K1 B7 F14 94.3(5) . . . . ?
F8 K1 B7 F14 10.5(5) . . . . ?
F17 K1 B7 F14 -166.5(8) . . . . ?
F4 K1 B7 F14 122.8(5) . . . . ?
B2 K1 B7 F14 99.8(5) . . . . ?
B7 K1 B7 F14 -78.8(7) 2_545 . . . ?
B1 K1 B7 F14 -3.7(5) . . . . ?
B1 K1 B7 F14 -175.4(5) 2 . . . ?
F4' K1 B7 K1 132.1(4) 2_545 . . 2 ?
F12 K1 B7 K1 44.5(3) . . . 2 ?
F16 K1 B7 K1 -99.6(12) . . . 2 ?
F4 K1 B7 K1 145.9(3) 2_545 . . 2 ?
F2 K1 B7 K1 -48.1(2) . . . 2 ?
F8 K1 B7 K1 -131.94(19) . . . 2 ?
F17 K1 B7 K1 51.1(9) . . . 2 ?
F4 K1 B7 K1 -19.7(2) . . . 2 ?
B2 K1 B7 K1 -42.59(15) . . . 2 ?
B7 K1 B7 K1 138.8(8) 2_545 . . 2 ?
B1 K1 B7 K1 -146.13(17) . . . 2 ?
B1 K1 B7 K1 42.13(16) 2 . . 2 ?
C9 N2 C5 C6 -58.9(7) . . . . ?
C13 N2 C5 C6 179.6(7) . . . . ?
C10 N2 C5 C6 59.5(7) . . . . ?
C8 N1 C6 C5 59.6(8) . . . . ?
C11 N1 C6 C5 -61.4(8) . . . . ?
N2 C5 C6 N1 0.9(9) . . . . ?
C6 N1 C8 C9 -61.4(7) . . . . ?
C11 N1 C8 C9 59.4(7) . . . . ?
C13 N2 C9 C8 179.0(6) . . . . ?
C10 N2 C9 C8 -60.9(6) . . . . ?
C5 N2 C9 C8 57.2(7) . . . . ?
N1 C8 C9 N2 2.0(8) . . . . ?
C9 N2 C10 C11 58.4(6) . . . . ?
C13 N2 C10 C11 178.9(6) . . . . ?
C5 N2 C10 C11 -60.4(6) . . . . ?
N2 C10 C11 N1 1.4(7) . . . . ?
C8 N1 C11 C10 -61.2(7) . . . . ?
C6 N1 C11 C10 59.9(7) . . . . ?
K1 F4 F4' B2 -159.7(11) 2 . . . ?
K1 F4 F4' B2 -66(2) . . . . ?
B2 F4 F4' K1 159.7(11) . . . 2 ?
K1 F4 F4' K1 93.5(19) . . . 2 ?
F6' B2 F4' F4 142(3) . . . . ?
F6 B2 F4' F4 155(3) . . . . ?
F2 B2 F4' F4 26(3) . . . . ?
F7 B2 F4' F4 -96(3) . . . . ?
K1 B2 F4' F4 44(3) . . . . ?
K1 B2 F4' F4 88(3) 2 . . . ?
F6' B2 F4' K1 55(3) . . . 2 ?
F6 B2 F4' K1 67(3) . . . 2 ?
F2 B2 F4' K1 -61(3) . . . 2 ?
F7 B2 F4' K1 176(2) . . . 2 ?
F4 B2 F4' K1 -88(3) . . . 2 ?
K1 B2 F4' K1 -44(3) . . . 2 ?
F4' B2 F6' F6 24.5(16) . . . . ?
F2 B2 F6' F6 150.7(13) . . . . ?
F7 B2 F6' F6 -96.5(13) . . . . ?
F4 B2 F6' F6 44.5(19) . . . . ?
K1 B2 F6' F6 118.3(12) . . . . ?
K1 B2 F6' F6 35.4(14) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        24.25
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.200
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2086309'
loop_
_audit_author_name
_audit_author_address
'Tie Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(B5 F20 K1.67), C7 N2, 4(C7 H16 N2)'
_chemical_formula_sum            'C35 H64 B15 F60 K5 N10'
_chemical_formula_weight         2122.61

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'
K K 0.2009 0.2494 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   10.0564(3)
_cell_length_b                   10.0564(3)
_cell_length_c                   43.757(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3832.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3933
_cell_measurement_theta_min      2.6760
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14508
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2291
_reflns_number_gt                2111
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1041P)²+5.1002P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0104(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2291
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
B2 B -0.1882(4) 0.1317(4) 0.05134(8) 0.0318(7) Uani 1 1 d . . . . .
B3 B 0.0042(4) 0.5209(4) 0.14684(8) 0.0361(8) Uani 1 1 d . . . . .
B4 B 0.6311(6) 0.8447(5) 0.2500 0.0332(10) Uani 1 2 d S T P . .
C1 C 0.0209(4) 0.1492(4) 0.12628(7) 0.0405(8) Uani 1 1 d . . . . .
H1A H 0.1236 0.2316 0.1215 0.049 Uiso 1 1 calc R U . . .
H1B H -0.0523 0.1713 0.1164 0.049 Uiso 1 1 calc R U . . .
C2 C -0.0034(4) 0.1382(3) 0.15986(7) 0.0382(8) Uani 1 1 d . . . . .
H2A H -0.1017 0.1296 0.1646 0.046 Uiso 1 1 calc R U . . .
H2B H 0.0766 0.2299 0.1697 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0000 0.0000 0.20523(13) 0.0519(16) Uani 1 3 d S T P . .
H3A H 0.0951 0.0839 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
H3B H -0.0112 -0.0951 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
H3C H -0.0839 0.0112 0.2125 0.078 Uiso 0.3333 1 calc R U P . .
C4 C 0.2160(4) 0.5112(4) 0.07426(8) 0.0467(9) Uani 1 1 d . . . . .
H4A H 0.2445 0.4360 0.0803 0.056 Uiso 1 1 calc R U . . .
H4B H 0.1168 0.4819 0.0832 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2069(3) 0.5156(3) 0.04057(7) 0.0340(7) Uani 1 1 d . . . . .
H5A H 0.1082 0.5026 0.0346 0.041 Uiso 1 1 calc R U . . .
H5B H 0.2166 0.4325 0.0317 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3333 0.6667 -0.00464(13) 0.0510(16) Uani 1 3 d S T P . .
H6A H 0.3639 0.5959 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
H6B H 0.4041 0.7680 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
H6C H 0.2320 0.6361 -0.0120 0.076 Uiso 0.3333 1 calc R U P . .
C7 C 0.6667 0.3333 0.20587(19) 0.0518(18) Uani 0.25 3 d S T P . .
N5' N 0.6667 0.3333 0.20587(19) 0.0518(18) Uani 0.5 3 d S T P . .
C8 C 0.5201(10) 0.1986(10) 0.22026(19) 0.064(2) Uani 0.5 1 d . . P . .
C9 C 0.5298(5) 0.1884(5) 0.2500 0.0580(17) Uani 1 2 d S T P . .
F1 F -0.1690(2) 0.0152(2) 0.06331(5) 0.0537(6) Uani 1 1 d . . . . .
F2 F -0.1063(3) 0.1841(3) 0.02503(5) 0.0633(7) Uani 1 1 d . . . . .
F3 F -0.3412(3) 0.0769(3) 0.04647(7) 0.0811(9) Uani 1 1 d . . . . .
F4 F -0.1348(3) 0.2524(3) 0.07131(5) 0.0669(7) Uani 1 1 d . . . . .
F5 F -0.1219(3) 0.3751(3) 0.14838(7) 0.0700(8) Uani 1 1 d . . . . .
F6 F -0.0143(4) 0.5924(3) 0.12209(6) 0.0768(8) Uani 1 1 d . . . . .
F7 F 0.1368(3) 0.5125(3) 0.14339(6) 0.0696(8) Uani 1 1 d . . . . .
F8 F 0.0161(3) 0.6033(3) 0.17235(6) 0.0755(8) Uani 1 1 d . . . . .
F9 F 0.6391(3) 0.7704(3) 0.22454(5) 0.0638(7) Uani 1 1 d . . . . .
F11 F 0.7499(3) 0.9967(3) 0.2500 0.0516(8) Uani 1 2 d S T P . .
F12 F 0.1583(4) 0.6510(3) 0.2500 0.0626(9) Uani 1 2 d S T P . .
K1 K -0.3333 0.3333 0.09991(3) 0.0412(4) Uani 1 3 d S T P . .
K3 K 0.3333 0.6667 0.19690(3) 0.0409(4) Uani 1 3 d S T P . .
K5 K 0.0000 0.0000 0.0000 0.0439(5) Uani 1 6 d S T P . .
N1 N 0.0000 0.0000 0.17143(9) 0.0266(9) Uani 1 3 d S T P . .
N2 N 0.0000 0.0000 0.11506(10) 0.0316(9) Uani 1 3 d S T P . .
H2 H 0.0000 0.0000 0.0927 0.038 Uiso 1 3 calc R U P . .
N3 N 0.3333 0.6667 0.08548(11) 0.0376(10) Uani 1 3 d S T P . .
H3 H 0.3333 0.6667 0.1079 0.045 Uiso 1 3 calc R U P . .
N4 N 0.3333 0.6667 0.02904(9) 0.0244(8) Uani 1 3 d S T P . .
N5 N 0.6667 0.3333 0.23343(19) 0.055(2) Uani 0.5 3 d S T P . .
C7' C 0.6667 0.3333 0.23343(19) 0.055(2) Uani 0.25 3 d S T 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
B2 F2 1.359(4) . ?
B2 F3 1.367(4) . ?
B2 F4 1.368(4) . ?
B2 F1 1.383(4) . ?
B3 F8 1.360(4) . ?
B3 F6 1.363(4) . ?
B3 F5 1.379(4) . ?
B3 F7 1.386(4) . ?
B4 F9 1.366(3) . ?
B4 F9 1.366(3) 10_556 ?
B4 F12 1.377(6) 8_566 ?
B4 F11 1.392(5) . ?
B4 K3 3.494(4) 8_566 ?
B4 K3 3.494(4) . ?
C1 C2 1.484(4) . ?
C1 N2 1.491(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.496(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.479(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.479(5) . ?
C4 N3 1.494(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N4 1.499(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.474(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N5 1.206(11) . ?
C7 C8 1.552(9) 5_665 ?
C7 C8 1.552(9) . ?
C7 C8 1.552(9) 3_655 ?
C8 C9 1.313(9) . ?
C9 C8 1.313(9) 10_556 ?
C9 C7' 1.593(5) 8_666 ?
C9 N5 1.593(5) 8_666 ?
F1 K5 3.293(2) . ?
F2 K5 2.784(2) . ?
F4 K1 2.801(3) . ?
F5 K1 2.882(3) . ?
F6 K1 3.108(3) . ?
F7 K3 2.954(3) . ?
F8 K3 3.116(3) . ?
F9 K3 2.966(3) . ?
F12 B4 1.377(6) 3_665 ?
F12 K3 2.871(2) 8_566 ?
F12 K3 2.871(2) . ?
K1 F4 2.801(3) 5_455 ?
K1 F4 2.801(3) 3_565 ?
K1 F5 2.882(3) 5_455 ?
K1 F5 2.882(3) 3_565 ?
K1 F6 3.108(3) 5_455 ?
K1 F6 3.108(3) 3_565 ?
K3 F12 2.871(2) 8_566 ?
K3 F12 2.871(2) 3_665 ?
K3 F7 2.954(3) 5_565 ?
K3 F7 2.954(3) 3_665 ?
K3 F9 2.966(3) 3_665 ?
K3 F9 2.966(3) 5_565 ?
K3 F8 3.116(3) 5_565 ?
K3 F8 3.116(3) 3_665 ?
K5 F2 2.784(2) 11 ?
K5 F2 2.784(2) 5 ?
K5 F2 2.784(2) 9 ?
K5 F2 2.784(2) 3 ?
K5 F2 2.784(2) 7 ?
K5 F1 3.293(2) 3 ?
K5 F1 3.293(2) 9 ?
K5 F1 3.293(2) 5 ?
K5 F1 3.293(2) 11 ?
K5 F1 3.293(2) 7 ?
N1 C2 1.496(3) 5 ?
N1 C2 1.496(3) 3 ?
N2 C1 1.491(3) 3 ?
N2 C1 1.491(3) 5 ?
N2 H2 0.9800 . ?
N3 C4 1.494(4) 5_565 ?
N3 C4 1.494(4) 3_665 ?
N3 H3 0.9800 . ?
N4 C5 1.499(3) 3_665 ?
N4 C5 1.499(3) 5_565 ?
N5 C7' 1.450(17) 8_666 ?
N5 N5 1.450(17) 8_666 ?
N5 C8 1.531(8) 5_665 ?
N5 C8 1.531(8) 3_655 ?
N5 C9 1.593(5) 3_655 ?
N5 C9 1.593(5) 8_666 ?

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
F2 B2 F3 111.5(3) . . ?
F2 B2 F4 107.7(3) . . ?
F3 B2 F4 108.8(3) . . ?
F2 B2 F1 109.6(3) . . ?
F3 B2 F1 108.8(3) . . ?
F4 B2 F1 110.5(3) . . ?
F8 B3 F6 108.9(3) . . ?
F8 B3 F5 111.2(3) . . ?
F6 B3 F5 107.7(3) . . ?
F8 B3 F7 109.4(3) . . ?
F6 B3 F7 109.6(3) . . ?
F5 B3 F7 110.0(3) . . ?
F9 B4 F9 109.3(4) . 10_556 ?
F9 B4 F12 108.8(3) . 8_566 ?
F9 B4 F12 108.8(3) 10_556 8_566 ?
F9 B4 F11 110.4(3) . . ?
F9 B4 F11 110.4(3) 10_556 . ?
F12 B4 F11 109.1(4) 8_566 . ?
F9 B4 K3 122.1(3) . 8_566 ?
F9 B4 K3 56.43(19) 10_556 8_566 ?
F12 B4 K3 52.47(13) 8_566 8_566 ?
F11 B4 K3 127.43(16) . 8_566 ?
F9 B4 K3 56.43(19) . . ?
F9 B4 K3 122.1(3) 10_556 . ?
F12 B4 K3 52.47(13) 8_566 . ?
F11 B4 K3 127.43(16) . . ?
K3 B4 K3 83.35(11) 8_566 . ?
C2 C1 N2 108.4(3) . . ?
C2 C1 H1A 110.0 . . ?
N2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N1 109.0(3) . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N3 108.9(3) . . ?
C5 C4 H4A 109.9 . . ?
N3 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
N3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 N4 109.4(3) . . ?
C4 C5 H5A 109.8 . . ?
N4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
N4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 C8 66.1(4) . 5_665 ?
N5 C7 C8 66.1(4) . . ?
C8 C7 C8 104.7(5) 5_665 . ?
N5 C7 C8 66.1(4) . 3_655 ?
C8 C7 C8 104.6(5) 5_665 3_655 ?
C8 C7 C8 104.7(5) . 3_655 ?
C9 C8 C7 113.3(6) . . ?
C8 C9 C8 164.8(10) 10_556 . ?
C8 C9 C7' 62.7(5) 10_556 8_666 ?
C8 C9 C7' 116.3(5) . 8_666 ?
C8 C9 N5 62.7(5) 10_556 8_666 ?
C8 C9 N5 116.3(5) . 8_666 ?
C7' C9 N5 0.0 8_666 8_666 ?
B2 F1 K5 90.84(18) . . ?
B2 F2 K5 115.83(19) . . ?
B2 F4 K1 121.5(2) . . ?
B3 F5 K1 109.8(2) . . ?
B3 F6 K1 99.3(2) . . ?
B3 F7 K3 107.0(2) . . ?
B3 F8 K3 100.2(2) . . ?
B4 F9 K3 101.0(2) . . ?
B4 F12 K3 105.17(15) 3_665 8_566 ?
B4 F12 K3 105.17(15) 3_665 . ?
K3 F12 K3 108.04(11) 8_566 . ?
F4 K1 F4 101.57(7) . 5_455 ?
F4 K1 F4 101.57(7) . 3_565 ?
F4 K1 F4 101.56(7) 5_455 3_565 ?
F4 K1 F5 111.08(7) . 5_455 ?
F4 K1 F5 77.86(8) 5_455 5_455 ?
F4 K1 F5 146.86(7) 3_565 5_455 ?
F4 K1 F5 146.86(7) . 3_565 ?
F4 K1 F5 111.08(7) 5_455 3_565 ?
F4 K1 F5 77.86(8) 3_565 3_565 ?
F5 K1 F5 71.79(9) 5_455 3_565 ?
F4 K1 F5 77.86(8) . . ?
F4 K1 F5 146.86(7) 5_455 . ?
F4 K1 F5 111.08(7) 3_565 . ?
F5 K1 F5 71.79(9) 5_455 . ?
F5 K1 F5 71.79(9) 3_565 . ?
F4 K1 F6 78.23(7) . . ?
F4 K1 F6 169.90(8) 5_455 . ?
F4 K1 F6 68.78(6) 3_565 . ?
F5 K1 F6 111.77(8) 5_455 . ?
F5 K1 F6 70.66(7) 3_565 . ?
F5 K1 F6 43.19(6) . . ?
F4 K1 F6 68.78(6) . 5_455 ?
F4 K1 F6 78.23(7) 5_455 5_455 ?
F4 K1 F6 169.90(8) 3_565 5_455 ?
F5 K1 F6 43.19(6) 5_455 5_455 ?
F5 K1 F6 111.77(8) 3_565 5_455 ?
F5 K1 F6 70.66(7) . 5_455 ?
F6 K1 F6 110.72(5) . 5_455 ?
F4 K1 F6 169.90(8) . 3_565 ?
F4 K1 F6 68.78(6) 5_455 3_565 ?
F4 K1 F6 78.23(7) 3_565 3_565 ?
F5 K1 F6 70.66(7) 5_455 3_565 ?
F5 K1 F6 43.19(6) 3_565 3_565 ?
F5 K1 F6 111.77(8) . 3_565 ?
F6 K1 F6 110.72(5) . 3_565 ?
F6 K1 F6 110.72(5) 5_455 3_565 ?
F12 K3 F12 61.17(9) 8_566 3_665 ?
F12 K3 F12 61.17(9) 8_566 . ?
F12 K3 F12 61.17(9) 3_665 . ?
F12 K3 F7 170.05(8) 8_566 . ?
F12 K3 F7 123.87(8) 3_665 . ?
F12 K3 F7 112.44(8) . . ?
F12 K3 F7 112.44(8) 8_566 5_565 ?
F12 K3 F7 170.06(8) 3_665 5_565 ?
F12 K3 F7 123.87(8) . 5_565 ?
F7 K3 F7 63.75(9) . 5_565 ?
F12 K3 F7 123.87(8) 8_566 3_665 ?
F12 K3 F7 112.44(8) 3_665 3_665 ?
F12 K3 F7 170.06(8) . 3_665 ?
F7 K3 F7 63.75(9) . 3_665 ?
F7 K3 F7 63.75(9) 5_565 3_665 ?
F12 K3 F9 61.96(8) 8_566 3_665 ?
F12 K3 F9 100.87(8) 3_665 3_665 ?
F12 K3 F9 44.91(7) . 3_665 ?
F7 K3 F9 108.10(7) . 3_665 ?
F7 K3 F9 81.22(7) 5_565 3_665 ?
F7 K3 F9 144.24(7) 3_665 3_665 ?
F12 K3 F9 100.87(8) 8_566 5_565 ?
F12 K3 F9 44.91(7) 3_665 5_565 ?
F12 K3 F9 61.96(8) . 5_565 ?
F7 K3 F9 81.22(7) . 5_565 ?
F7 K3 F9 144.24(7) 5_565 5_565 ?
F7 K3 F9 108.10(7) 3_665 5_565 ?
F9 K3 F9 104.52(6) 3_665 5_565 ?
F12 K3 F9 44.91(7) 8_566 . ?
F12 K3 F9 61.95(8) 3_665 . ?
F12 K3 F9 100.87(8) . . ?
F7 K3 F9 144.24(7) . . ?
F7 K3 F9 108.10(7) 5_565 . ?
F7 K3 F9 81.22(7) 3_665 . ?
F9 K3 F9 104.51(6) 3_665 . ?
F9 K3 F9 104.51(6) 5_565 . ?
F12 K3 F8 127.23(8) 8_566 . ?
F12 K3 F8 120.09(8) 3_665 . ?
F12 K3 F8 74.39(7) . . ?
F7 K3 F8 43.24(6) . . ?
F7 K3 F8 69.73(7) 5_565 . ?
F7 K3 F8 104.76(8) 3_665 . ?
F9 K3 F8 66.78(6) 3_665 . ?
F9 K3 F8 80.10(7) 5_565 . ?
F9 K3 F8 171.12(7) . . ?
F12 K3 F8 74.39(7) 8_566 5_565 ?
F12 K3 F8 127.23(8) 3_665 5_565 ?
F12 K3 F8 120.09(8) . 5_565 ?
F7 K3 F8 104.76(8) . 5_565 ?
F7 K3 F8 43.24(6) 5_565 5_565 ?
F7 K3 F8 69.73(7) 3_665 5_565 ?
F9 K3 F8 80.11(7) 3_665 5_565 ?
F9 K3 F8 171.12(7) 5_565 5_565 ?
F9 K3 F8 66.78(6) . 5_565 ?
F8 K3 F8 108.76(5) . 5_565 ?
F12 K3 F8 120.09(8) 8_566 3_665 ?
F12 K3 F8 74.39(7) 3_665 3_665 ?
F12 K3 F8 127.23(8) . 3_665 ?
F7 K3 F8 69.73(7) . 3_665 ?
F7 K3 F8 104.76(8) 5_565 3_665 ?
F7 K3 F8 43.24(6) 3_665 3_665 ?
F9 K3 F8 171.12(7) 3_665 3_665 ?
F9 K3 F8 66.78(6) 5_565 3_665 ?
F9 K3 F8 80.11(7) . 3_665 ?
F8 K3 F8 108.76(5) . 3_665 ?
F8 K3 F8 108.76(5) 5_565 3_665 ?
F2 K5 F2 74.47(5) . 11 ?
F2 K5 F2 105.53(5) . 5 ?
F2 K5 F2 180.00(14) 11 5 ?
F2 K5 F2 74.47(5) . 9 ?
F2 K5 F2 105.53(5) 11 9 ?
F2 K5 F2 74.47(5) 5 9 ?
F2 K5 F2 105.53(5) . 3 ?
F2 K5 F2 74.47(5) 11 3 ?
F2 K5 F2 105.53(5) 5 3 ?
F2 K5 F2 180.00(11) 9 3 ?
F2 K5 F2 180.0 . 7 ?
F2 K5 F2 105.53(5) 11 7 ?
F2 K5 F2 74.47(5) 5 7 ?
F2 K5 F2 105.53(5) 9 7 ?
F2 K5 F2 74.47(5) 3 7 ?
F2 K5 F1 96.76(6) . 3 ?
F2 K5 F1 111.74(6) 11 3 ?
F2 K5 F1 68.26(6) 5 3 ?
F2 K5 F1 137.78(6) 9 3 ?
F2 K5 F1 42.22(6) 3 3 ?
F2 K5 F1 83.24(6) 7 3 ?
F2 K5 F1 83.24(6) . 9 ?
F2 K5 F1 68.26(6) 11 9 ?
F2 K5 F1 111.74(6) 5 9 ?
F2 K5 F1 42.22(6) 9 9 ?
F2 K5 F1 137.78(6) 3 9 ?
F2 K5 F1 96.76(6) 7 9 ?
F1 K5 F1 180.00(9) 3 9 ?
F2 K5 F1 42.22(6) . . ?
F2 K5 F1 83.24(6) 11 . ?
F2 K5 F1 96.76(6) 5 . ?
F2 K5 F1 111.74(6) 9 . ?
F2 K5 F1 68.26(6) 3 . ?
F2 K5 F1 137.78(6) 7 . ?
F1 K5 F1 55.85(6) 3 . ?
F1 K5 F1 124.15(6) 9 . ?
F2 K5 F1 68.27(6) . 5 ?
F2 K5 F1 137.78(6) 11 5 ?
F2 K5 F1 42.22(6) 5 5 ?
F2 K5 F1 83.24(6) 9 5 ?
F2 K5 F1 96.76(6) 3 5 ?
F2 K5 F1 111.74(6) 7 5 ?
F1 K5 F1 55.85(6) 3 5 ?
F1 K5 F1 124.15(6) 9 5 ?
F1 K5 F1 55.85(6) . 5 ?
F2 K5 F1 111.73(6) . 11 ?
F2 K5 F1 42.22(6) 11 11 ?
F2 K5 F1 137.78(6) 5 11 ?
F2 K5 F1 96.76(6) 9 11 ?
F2 K5 F1 83.24(6) 3 11 ?
F2 K5 F1 68.26(6) 7 11 ?
F1 K5 F1 124.15(6) 3 11 ?
F1 K5 F1 55.85(6) 9 11 ?
F1 K5 F1 124.15(6) . 11 ?
F1 K5 F1 180.00(4) 5 11 ?
F2 K5 F1 137.78(6) . 7 ?
F2 K5 F1 96.76(6) 11 7 ?
F2 K5 F1 83.24(6) 5 7 ?
F2 K5 F1 68.26(6) 9 7 ?
F2 K5 F1 111.74(6) 3 7 ?
F2 K5 F1 42.22(6) 7 7 ?
F1 K5 F1 124.15(6) 3 7 ?
F1 K5 F1 55.85(6) 9 7 ?
F1 K5 F1 180.0 . 7 ?
F1 K5 F1 124.15(6) 5 7 ?
F1 K5 F1 55.85(6) 11 7 ?
C3 N1 C2 109.79(19) . 5 ?
C3 N1 C2 109.79(19) . . ?
C2 N1 C2 109.15(19) 5 . ?
C3 N1 C2 109.79(19) . 3 ?
C2 N1 C2 109.15(19) 5 3 ?
C2 N1 C2 109.15(19) . 3 ?
C1 N2 C1 109.72(19) 3 5 ?
C1 N2 C1 109.72(19) 3 . ?
C1 N2 C1 109.72(19) 5 . ?
C1 N2 H2 109.2 3 . ?
C1 N2 H2 109.2 5 . ?
C1 N2 H2 109.2 . . ?
C4 N3 C4 109.8(2) 5_565 3_665 ?
C4 N3 C4 109.8(2) 5_565 . ?
C4 N3 C4 109.8(2) 3_665 . ?
C4 N3 H3 109.2 5_565 . ?
C4 N3 H3 109.2 3_665 . ?
C4 N3 H3 109.2 . . ?
C6 N4 C5 109.66(18) . . ?
C6 N4 C5 109.67(18) . 3_665 ?
C5 N4 C5 109.28(19) . 3_665 ?
C6 N4 C5 109.67(18) . 5_565 ?
C5 N4 C5 109.28(19) . 5_565 ?
C5 N4 C5 109.27(19) 3_665 5_565 ?
C7 N5 C7' 180.0 . 8_666 ?
C7 N5 N5 180.0 . 8_666 ?
C7' N5 N5 0.0 8_666 8_666 ?
C7 N5 C8 67.9(5) . 5_665 ?
C7' N5 C8 112.1(5) 8_666 5_665 ?
N5 N5 C8 112.1(5) 8_666 5_665 ?
C7 N5 C8 67.9(5) . 3_655 ?
C7' N5 C8 112.1(5) 8_666 3_655 ?
N5 N5 C8 112.1(5) 8_666 3_655 ?
C8 N5 C8 106.7(5) 5_665 3_655 ?
C7 N5 C9 117.1(3) . 3_655 ?
C7' N5 C9 62.9(3) 8_666 3_655 ?
N5 N5 C9 62.9(3) 8_666 3_655 ?
C8 N5 C9 119.6(4) 5_665 3_655 ?
C8 N5 C9 49.6(3) 3_655 3_655 ?
C7 N5 C9 117.1(3) . 8_666 ?
C7' N5 C9 62.9(3) 8_666 8_666 ?
N5 N5 C9 62.9(3) 8_666 8_666 ?
C8 N5 C9 49.6(3) 5_665 8_666 ?
C8 N5 C9 131.9(5) 3_655 8_666 ?
C9 N5 C9 100.9(4) 3_655 8_666 ?

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
N2 C1 C2 N1 14.3(3) . . . . ?
N3 C4 C5 N4 8.1(4) . . . . ?
N5 C7 C8 C9 -8.3(5) . . . . ?
C8 C7 C8 C9 -63.1(7) 5_665 . . . ?
C8 C7 C8 C9 46.6(7) 3_655 . . . ?
C7 C8 C9 C8 97(3) . . . 10_556 ?
C7 C8 C9 C7' 14.1(9) . . . 8_666 ?
C7 C8 C9 N5 14.1(9) . . . 8_666 ?
F2 B2 F1 K5 -10.5(3) . . . . ?
F3 B2 F1 K5 111.6(3) . . . . ?
F4 B2 F1 K5 -129.1(2) . . . . ?
F3 B2 F2 K5 -106.6(3) . . . . ?
F4 B2 F2 K5 134.1(2) . . . . ?
F1 B2 F2 K5 13.9(3) . . . . ?
F2 B2 F4 K1 127.0(2) . . . . ?
F3 B2 F4 K1 6.1(4) . . . . ?
F1 B2 F4 K1 -113.3(2) . . . . ?
F8 B3 F5 K1 117.4(3) . . . . ?
F6 B3 F5 K1 -1.8(3) . . . . ?
F7 B3 F5 K1 -121.2(2) . . . . ?
F8 B3 F6 K1 -119.1(3) . . . . ?
F5 B3 F6 K1 1.6(3) . . . . ?
F7 B3 F6 K1 121.2(2) . . . . ?
F8 B3 F7 K3 3.3(3) . . . . ?
F6 B3 F7 K3 122.7(3) . . . . ?
F5 B3 F7 K3 -119.1(2) . . . . ?
F6 B3 F8 K3 -122.8(3) . . . . ?
F5 B3 F8 K3 118.6(2) . . . . ?
F7 B3 F8 K3 -3.1(3) . . . . ?
F9 B4 F9 K3 116.3(3) 10_556 . . . ?
F12 B4 F9 K3 -2.4(3) 8_566 . . . ?
F11 B4 F9 K3 -122.1(3) . . . . ?
K3 B4 F9 K3 54.5(2) 8_566 . . . ?
C1 C2 N1 C3 171.3(2) . . . . ?
C1 C2 N1 C2 50.9(3) . . . 5 ?
C1 C2 N1 C2 -68.3(3) . . . 3 ?
C2 C1 N2 C1 51.7(3) . . . 3 ?
C2 C1 N2 C1 -69.0(3) . . . 5 ?
C5 C4 N3 C4 55.4(3) . . . 5_565 ?
C5 C4 N3 C4 -65.3(3) . . . 3_665 ?
C4 C5 N4 C6 175.1(2) . . . . ?
C4 C5 N4 C5 54.8(3) . . . 3_665 ?
C4 C5 N4 C5 -64.7(3) . . . 5_565 ?
C8 C7 N5 C8 -120.001(3) . . . 5_665 ?
C8 C7 N5 C8 120.000(3) 3_655 . . 5_665 ?
C8 C7 N5 C8 -120.000(5) 5_665 . . 3_655 ?
C8 C7 N5 C8 119.999(5) . . . 3_655 ?
C8 C7 N5 C9 -113.0(5) 5_665 . . 3_655 ?
C8 C7 N5 C9 127.0(5) . . . 3_655 ?
C8 C7 N5 C9 7.0(5) 3_655 . . 3_655 ?
C8 C7 N5 C9 7.0(5) 5_665 . . 8_666 ?
C8 C7 N5 C9 -113.0(5) . . . 8_666 ?
C8 C7 N5 C9 127.0(5) 3_655 . . 8_666 ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.073

