# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2107596'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2021-09-04 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H16 B2 F12 N4 O'
_chemical_formula_sum            'C42 H16 B2 F12 N4 O'
_chemical_formula_weight         842.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3588(18)
_cell_length_b                   11.3229(8)
_cell_length_c                   14.4859(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.765(4)
_cell_angle_gamma                90
_cell_volume                     3499.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.049
_cell_measurement_theta_min      3.605
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.364
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5197
_reflns_number_total             7693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.7397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.16643(6) 0.51021(11) 0.70366(8) 0.0423(3) Uani 1 1 d . . . . .
F2 F 0.33074(6) 0.29559(10) 0.63505(8) 0.0408(3) Uani 1 1 d . . . . .
F3 F 0.08865(7) 0.88185(12) 0.54936(8) 0.0552(4) Uani 1 1 d . . . . .
F4 F 0.04261(8) 1.05718(12) 0.44259(10) 0.0624(4) Uani 1 1 d . . . . .
F5 F 0.02537(7) 1.02650(13) 0.25771(10) 0.0631(4) Uani 1 1 d . . . . .
F6 F 0.06014(7) 0.82056(14) 0.17902(8) 0.0603(4) Uani 1 1 d . . . . .
F7 F 0.11490(7) 0.65094(12) 0.28249(9) 0.0546(4) Uani 1 1 d . . . . .
F8 F 0.33813(10) 0.53035(19) 0.24257(11) 0.0927(7) Uani 1 1 d . . . . .
F9 F 0.39867(11) 0.5017(2) 0.08525(12) 0.1167(9) Uani 1 1 d . . . . .
F10 F 0.48098(9) 0.3239(2) 0.06920(10) 0.0932(6) Uani 1 1 d . . . . .
F11 F 0.50766(9) 0.17982(16) 0.21572(13) 0.0876(6) Uani 1 1 d . . . . .
F12 F 0.44652(8) 0.20620(13) 0.37183(10) 0.0658(4) Uani 1 1 d . . . . .
O1 O 0.24785(6) 0.42333(11) 0.63206(8) 0.0307(3) Uani 1 1 d . . . . .
N1 N 0.34417(8) 0.47056(15) 0.54638(10) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.27209(8) 0.31004(14) 0.49061(10) 0.0327(4) Uani 1 1 d . . . . .
N3 N 0.14745(8) 0.47116(14) 0.54175(11) 0.0336(4) Uani 1 1 d . . . . .
N4 N 0.21962(8) 0.63141(14) 0.59597(11) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.37992(13) 0.4429(3) 0.23711(16) 0.0561(7) Uani 1 1 d . . . . .
C2 C 0.41092(14) 0.4294(3) 0.15620(16) 0.0661(8) Uani 1 1 d . . . . .
C3 C 0.45279(13) 0.3405(3) 0.14850(16) 0.0616(8) Uani 1 1 d . . . . .
C4 C 0.46514(12) 0.2665(2) 0.22172(18) 0.0548(6) Uani 1 1 d . . . . .
C5 C 0.43311(11) 0.2806(2) 0.30135(15) 0.0464(5) Uani 1 1 d . . . . .
C6 C 0.38918(10) 0.3684(2) 0.31068(13) 0.0394(5) Uani 1 1 d . . . . .
C7 C 0.35334(10) 0.38030(18) 0.39591(13) 0.0354(5) Uani 1 1 d . . . . .
C8 C 0.30287(10) 0.30713(19) 0.40762(13) 0.0360(5) Uani 1 1 d . . . . .
C9 C 0.27312(11) 0.2216(2) 0.34931(14) 0.0444(5) Uani 1 1 d . . . . .
H9 H 0.284009 0.201829 0.288409 0.053 Uiso 1 1 calc R U . . .
C10 C 0.22586(12) 0.1728(2) 0.39683(16) 0.0461(5) Uani 1 1 d . . . . .
H10 H 0.197759 0.112862 0.375011 0.055 Uiso 1 1 calc R U . . .
C11 C 0.22642(10) 0.22788(18) 0.48447(14) 0.0354(4) Uani 1 1 d . . . . .
C12 C 0.18877(10) 0.19762(17) 0.56437(14) 0.0367(5) Uani 1 1 d . . . . .
C13 C 0.20774(13) 0.1021(2) 0.61884(17) 0.0498(6) Uani 1 1 d . . . . .
H13 H 0.244140 0.058961 0.604342 0.060 Uiso 1 1 calc R U . . .
C14 C 0.17451(15) 0.0691(2) 0.69341(19) 0.0607(7) Uani 1 1 d . . . . .
H14 H 0.188087 0.004053 0.730615 0.073 Uiso 1 1 calc R U . . .
C15 C 0.12136(15) 0.1308(2) 0.71410(18) 0.0626(8) Uani 1 1 d . . . . .
H15 H 0.097903 0.107346 0.765064 0.075 Uiso 1 1 calc R U . . .
C16 C 0.10213(12) 0.2263(2) 0.66129(16) 0.0497(6) Uani 1 1 d . . . . .
H16 H 0.065495 0.268511 0.676084 0.060 Uiso 1 1 calc R U . . .
C17 C 0.13599(10) 0.26150(18) 0.58634(14) 0.0376(5) Uani 1 1 d . . . . .
C18 C 0.11658(10) 0.36707(19) 0.53284(14) 0.0361(5) Uani 1 1 d . . . . .
C19 C 0.06529(11) 0.3796(2) 0.46897(15) 0.0417(5) Uani 1 1 d . . . . .
H19 H 0.036371 0.319556 0.450132 0.050 Uiso 1 1 calc R U . . .
C20 C 0.06466(10) 0.4943(2) 0.43894(14) 0.0404(5) Uani 1 1 d . . . . .
H20 H 0.035066 0.528370 0.395721 0.048 Uiso 1 1 calc R U . . .
C21 C 0.11589(10) 0.55241(18) 0.48380(13) 0.0338(4) Uani 1 1 d . . . . .
C22 C 0.13684(10) 0.66825(18) 0.47921(13) 0.0348(4) Uani 1 1 d . . . . .
C23 C 0.10380(10) 0.75890(19) 0.42017(13) 0.0370(5) Uani 1 1 d . . . . .
C24 C 0.09495(10) 0.74745(19) 0.32458(14) 0.0391(5) Uani 1 1 d . . . . .
C25 C 0.06789(11) 0.8352(2) 0.27027(14) 0.0436(5) Uani 1 1 d . . . . .
C26 C 0.05041(11) 0.9391(2) 0.31011(15) 0.0459(6) Uani 1 1 d . . . . .
C27 C 0.05875(11) 0.9544(2) 0.40399(16) 0.0445(5) Uani 1 1 d . . . . .
C28 C 0.08382(11) 0.86459(19) 0.45773(14) 0.0407(5) Uani 1 1 d . . . . .
C29 C 0.18970(10) 0.70558(17) 0.53114(13) 0.0359(4) Uani 1 1 d . . . . .
C30 C 0.22142(12) 0.81424(19) 0.53239(16) 0.0454(5) Uani 1 1 d . . . . .
H30 H 0.211396 0.880783 0.494556 0.055 Uiso 1 1 calc R U . . .
C31 C 0.26944(12) 0.8066(2) 0.59818(16) 0.0467(5) Uani 1 1 d . . . . .
H31 H 0.298969 0.866720 0.614417 0.056 Uiso 1 1 calc R U . . .
C32 C 0.26693(10) 0.69335(18) 0.63719(13) 0.0370(5) Uani 1 1 d . . . . .
C33 C 0.30861(11) 0.64709(19) 0.71353(13) 0.0385(5) Uani 1 1 d . . . . .
C34 C 0.29805(13) 0.6769(3) 0.80465(15) 0.0556(7) Uani 1 1 d . . . . .
H34 H 0.262876 0.723860 0.818666 0.067 Uiso 1 1 calc R U . . .
C35 C 0.33930(15) 0.6376(3) 0.87476(16) 0.0691(8) Uani 1 1 d . . . . .
H35 H 0.332125 0.658047 0.936958 0.083 Uiso 1 1 calc R U . . .
C36 C 0.38994(13) 0.5701(3) 0.85617(15) 0.0592(7) Uani 1 1 d . . . . .
H36 H 0.417146 0.542172 0.905197 0.071 Uiso 1 1 calc R U . . .
C37 C 0.40156(12) 0.5425(2) 0.76581(15) 0.0471(6) Uani 1 1 d . . . . .
H37 H 0.437493 0.497260 0.752618 0.057 Uiso 1 1 calc R U . . .
C38 C 0.36102(10) 0.58056(18) 0.69403(13) 0.0356(4) Uani 1 1 d . . . . .
C39 C 0.37569(10) 0.55253(19) 0.59769(13) 0.0356(4) Uani 1 1 d . . . . .
C40 C 0.42373(11) 0.6016(2) 0.54742(15) 0.0453(5) Uani 1 1 d . . . . .
H40 H 0.451780 0.662500 0.567533 0.054 Uiso 1 1 calc R U . . .
C41 C 0.42254(11) 0.5445(2) 0.46297(14) 0.0449(5) Uani 1 1 d . . . . .
H41 H 0.449894 0.558462 0.414328 0.054 Uiso 1 1 calc R U . . .
C42 C 0.37361(10) 0.46250(19) 0.46244(13) 0.0355(4) Uani 1 1 d . . . . .
B1 B 0.19834(11) 0.5024(2) 0.62146(15) 0.0324(5) Uani 1 1 d . . . . .
B2 B 0.29577(11) 0.3773(2) 0.58137(14) 0.0307(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.403(2) . ?
F2 B2 1.401(2) . ?
F3 C28 1.341(2) . ?
F4 C27 1.344(3) . ?
F5 C26 1.342(2) . ?
F6 C25 1.335(2) . ?
F7 C24 1.331(2) . ?
F8 C1 1.338(3) . ?
F9 C2 1.330(3) . ?
F10 C3 1.336(3) . ?
F11 C4 1.343(3) . ?
F12 C5 1.344(3) . ?
O1 B1 1.388(3) . ?
O1 B2 1.389(3) . ?
N1 C39 1.349(3) . ?
N1 C42 1.399(2) . ?
N1 B2 1.578(3) . ?
N2 C8 1.398(2) . ?
N2 C11 1.348(3) . ?
N2 B2 1.582(3) . ?
N3 C18 1.354(3) . ?
N3 C21 1.397(2) . ?
N3 B1 1.587(3) . ?
N4 C29 1.392(2) . ?
N4 C32 1.346(3) . ?
N4 B1 1.579(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.366(3) . ?
C2 C3 1.354(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.379(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.490(3) . ?
C7 C8 1.376(3) . ?
C7 C42 1.394(3) . ?
C8 C9 1.415(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(3) . ?
C11 C12 1.481(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 C18 1.473(3) . ?
C18 C19 1.407(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.492(3) . ?
C22 C29 1.392(3) . ?
C23 C24 1.395(3) . ?
C23 C28 1.390(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.371(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.373(3) . ?
C29 C30 1.404(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(3) . ?
C32 C33 1.482(3) . ?
C33 C34 1.392(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C38 C39 1.480(3) . ?
C39 C40 1.401(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 B2 139.45(15) . . ?
C39 N1 C42 106.90(17) . . ?
C39 N1 B2 126.92(15) . . ?
C42 N1 B2 124.37(16) . . ?
C8 N2 B2 125.55(16) . . ?
C11 N2 C8 107.21(16) . . ?
C11 N2 B2 126.08(16) . . ?
C18 N3 C21 107.30(17) . . ?
C18 N3 B1 125.22(16) . . ?
C21 N3 B1 125.76(17) . . ?
C29 N4 B1 126.02(17) . . ?
C32 N4 C29 107.17(17) . . ?
C32 N4 B1 126.64(16) . . ?
F8 C1 C2 118.7(2) . . ?
F8 C1 C6 118.9(2) . . ?
C6 C1 C2 122.4(3) . . ?
F9 C2 C1 120.2(3) . . ?
F9 C2 C3 120.0(2) . . ?
C3 C2 C1 119.8(3) . . ?
F10 C3 C2 120.1(3) . . ?
F10 C3 C4 120.2(3) . . ?
C2 C3 C4 119.7(2) . . ?
F11 C4 C3 120.2(2) . . ?
F11 C4 C5 120.2(3) . . ?
C3 C4 C5 119.5(3) . . ?
F12 C5 C4 117.8(2) . . ?
F12 C5 C6 119.94(19) . . ?
C6 C5 C4 122.2(2) . . ?
C1 C6 C5 116.3(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 121.7(2) . . ?
C8 C7 C6 118.99(18) . . ?
C8 C7 C42 122.39(18) . . ?
C42 C7 C6 118.58(19) . . ?
N2 C8 C9 108.25(18) . . ?
C7 C8 N2 119.69(17) . . ?
C7 C8 C9 132.06(19) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.31(18) . . ?
C10 C9 H9 126.3 . . ?
C9 C10 H10 126.3 . . ?
C9 C10 C11 107.4(2) . . ?
C11 C10 H10 126.3 . . ?
N2 C11 C10 109.78(19) . . ?
N2 C11 C12 121.78(18) . . ?
C10 C11 C12 128.2(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C17 119.6(2) . . ?
C17 C12 C11 122.39(18) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.2(2) . . ?
C12 C17 C18 120.85(18) . . ?
C16 C17 C18 119.9(2) . . ?
N3 C18 C17 122.21(18) . . ?
N3 C18 C19 109.57(18) . . ?
C19 C18 C17 128.2(2) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 C18 107.5(2) . . ?
C20 C19 H19 126.3 . . ?
C19 C20 H20 126.2 . . ?
C19 C20 C21 107.52(19) . . ?
C21 C20 H20 126.2 . . ?
N3 C21 C20 108.12(18) . . ?
C22 C21 N3 120.24(18) . . ?
C22 C21 C20 131.64(19) . . ?
C21 C22 C23 122.21(19) . . ?
C21 C22 C29 121.05(18) . . ?
C29 C22 C23 116.74(19) . . ?
C24 C23 C22 122.90(19) . . ?
C28 C23 C22 120.90(17) . . ?
C28 C23 C24 116.06(18) . . ?
F7 C24 C23 120.00(18) . . ?
F7 C24 C25 117.74(18) . . ?
C25 C24 C23 122.2(2) . . ?
F6 C25 C24 120.3(2) . . ?
F6 C25 C26 120.0(2) . . ?
C26 C25 C24 119.64(19) . . ?
F5 C26 C25 120.3(2) . . ?
F5 C26 C27 119.8(2) . . ?
C25 C26 C27 119.96(19) . . ?
F4 C27 C26 119.8(2) . . ?
F4 C27 C28 120.4(2) . . ?
C28 C27 C26 119.8(2) . . ?
F3 C28 C23 120.17(18) . . ?
F3 C28 C27 117.56(19) . . ?
C27 C28 C23 122.27(19) . . ?
N4 C29 C30 108.33(18) . . ?
C22 C29 N4 121.02(19) . . ?
C22 C29 C30 130.64(19) . . ?
C29 C30 H30 126.3 . . ?
C31 C30 C29 107.36(19) . . ?
C31 C30 H30 126.3 . . ?
C30 C31 H31 126.4 . . ?
C30 C31 C32 107.2(2) . . ?
C32 C31 H31 126.4 . . ?
N4 C32 C31 109.88(18) . . ?
N4 C32 C33 123.93(19) . . ?
C31 C32 C33 126.2(2) . . ?
C34 C33 C32 120.2(2) . . ?
C38 C33 C32 120.07(17) . . ?
C38 C33 C34 119.6(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C39 121.16(17) . . ?
C37 C38 C33 119.68(19) . . ?
C37 C38 C39 119.1(2) . . ?
N1 C39 C38 123.00(18) . . ?
N1 C39 C40 110.18(18) . . ?
C40 C39 C38 126.79(19) . . ?
C39 C40 H40 126.5 . . ?
C41 C40 C39 107.0(2) . . ?
C41 C40 H40 126.5 . . ?
C40 C41 H41 126.4 . . ?
C40 C41 C42 107.29(19) . . ?
C42 C41 H41 126.4 . . ?
C7 C42 N1 120.48(18) . . ?
C7 C42 C41 130.90(19) . . ?
C41 C42 N1 108.61(17) . . ?
F1 B1 N3 106.73(17) . . ?
F1 B1 N4 107.29(16) . . ?
O1 B1 F1 110.21(16) . . ?
O1 B1 N3 115.34(17) . . ?
O1 B1 N4 113.33(18) . . ?
N4 B1 N3 103.34(15) . . ?
F2 B2 N1 106.27(16) . . ?
F2 B2 N2 106.48(16) . . ?
O1 B2 F2 109.93(15) . . ?
O1 B2 N1 115.46(17) . . ?
O1 B2 N2 113.93(17) . . ?
N1 B2 N2 104.09(14) . . ?

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 C27 C28 F3 3.0(3) . . . . ?
F4 C27 C28 C23 -177.0(2) . . . . ?
F5 C26 C27 F4 -0.9(4) . . . . ?
F5 C26 C27 C28 179.4(2) . . . . ?
F6 C25 C26 F5 0.1(3) . . . . ?
F6 C25 C26 C27 -179.6(2) . . . . ?
F7 C24 C25 F6 2.5(3) . . . . ?
F7 C24 C25 C26 -175.8(2) . . . . ?
F8 C1 C2 F9 -0.6(4) . . . . ?
F8 C1 C2 C3 -179.1(3) . . . . ?
F8 C1 C6 C5 -179.5(2) . . . . ?
F8 C1 C6 C7 1.2(4) . . . . ?
F9 C2 C3 F10 -1.3(4) . . . . ?
F9 C2 C3 C4 -180.0(3) . . . . ?
F10 C3 C4 F11 2.9(4) . . . . ?
F10 C3 C4 C5 -176.4(2) . . . . ?
F11 C4 C5 F12 0.7(3) . . . . ?
F11 C4 C5 C6 179.9(2) . . . . ?
F12 C5 C6 C1 177.7(2) . . . . ?
F12 C5 C6 C7 -3.0(3) . . . . ?
N1 C39 C40 C41 -1.8(3) . . . . ?
N2 C8 C9 C10 -0.8(3) . . . . ?
N2 C11 C12 C13 -94.8(3) . . . . ?
N2 C11 C12 C17 84.9(3) . . . . ?
N3 C18 C19 C20 -0.5(2) . . . . ?
N3 C21 C22 C23 -178.46(18) . . . . ?
N3 C21 C22 C29 0.6(3) . . . . ?
N4 C29 C30 C31 -0.9(3) . . . . ?
N4 C32 C33 C34 -99.1(3) . . . . ?
N4 C32 C33 C38 85.4(3) . . . . ?
C1 C2 C3 F10 177.2(3) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C6 C7 C8 99.8(3) . . . . ?
C1 C6 C7 C42 -82.4(3) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C2 C1 C6 C7 -177.0(2) . . . . ?
C2 C3 C4 F11 -178.4(2) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C3 C4 C5 F12 -180.0(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C8 -79.5(3) . . . . ?
C5 C6 C7 C42 98.3(3) . . . . ?
C6 C1 C2 F9 177.6(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C7 C8 N2 174.49(18) . . . . ?
C6 C7 C8 C9 -4.8(4) . . . . ?
C6 C7 C42 N1 -175.31(18) . . . . ?
C6 C7 C42 C41 3.3(4) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C8 N2 C11 C10 -1.5(2) . . . . ?
C8 N2 C11 C12 173.16(18) . . . . ?
C8 N2 B2 F2 -92.7(2) . . . . ?
C8 N2 B2 O1 145.97(18) . . . . ?
C8 N2 B2 N1 19.4(2) . . . . ?
C8 C7 C42 N1 2.4(3) . . . . ?
C8 C7 C42 C41 -179.0(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 N2 1.0(3) . . . . ?
C9 C10 C11 C12 -173.2(2) . . . . ?
C10 C11 C12 C13 78.8(3) . . . . ?
C10 C11 C12 C17 -101.5(3) . . . . ?
C11 N2 C8 C7 -178.05(19) . . . . ?
C11 N2 C8 C9 1.4(2) . . . . ?
C11 N2 B2 F2 73.4(2) . . . . ?
C11 N2 B2 O1 -48.0(3) . . . . ?
C11 N2 B2 N1 -174.57(17) . . . . ?
C11 C12 C13 C14 -179.5(2) . . . . ?
C11 C12 C17 C16 178.6(2) . . . . ?
C11 C12 C17 C18 -2.9(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C17 C18 N3 -74.4(3) . . . . ?
C12 C17 C18 C19 107.2(3) . . . . ?
C13 C12 C17 C16 -1.7(3) . . . . ?
C13 C12 C17 C18 176.8(2) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 1.3(4) . . . . ?
C15 C16 C17 C18 -177.2(2) . . . . ?
C16 C17 C18 N3 104.0(3) . . . . ?
C16 C17 C18 C19 -74.3(3) . . . . ?
C17 C12 C13 C14 0.8(4) . . . . ?
C17 C18 C19 C20 178.0(2) . . . . ?
C18 N3 C21 C20 -0.1(2) . . . . ?
C18 N3 C21 C22 179.39(18) . . . . ?
C18 N3 B1 F1 -68.7(2) . . . . ?
C18 N3 B1 O1 54.1(3) . . . . ?
C18 N3 B1 N4 178.36(17) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C20 C21 N3 -0.2(2) . . . . ?
C19 C20 C21 C22 -179.6(2) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C20 C21 C22 C29 180.0(2) . . . . ?
C21 N3 C18 C17 -178.25(18) . . . . ?
C21 N3 C18 C19 0.4(2) . . . . ?
C21 N3 B1 F1 94.4(2) . . . . ?
C21 N3 B1 O1 -142.77(19) . . . . ?
C21 N3 B1 N4 -18.5(2) . . . . ?
C21 C22 C23 C24 -59.7(3) . . . . ?
C21 C22 C23 C28 124.9(2) . . . . ?
C21 C22 C29 N4 -6.4(3) . . . . ?
C21 C22 C29 C30 174.9(2) . . . . ?
C22 C23 C24 F7 1.8(3) . . . . ?
C22 C23 C24 C25 -175.8(2) . . . . ?
C22 C23 C28 F3 -6.4(3) . . . . ?
C22 C23 C28 C27 173.6(2) . . . . ?
C22 C29 C30 C31 178.0(2) . . . . ?
C23 C22 C29 N4 172.77(18) . . . . ?
C23 C22 C29 C30 -6.0(3) . . . . ?
C23 C24 C25 F6 -179.8(2) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C24 C23 C28 F3 177.9(2) . . . . ?
C24 C23 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 F5 178.4(2) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 F4 178.8(2) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 F3 -177.3(2) . . . . ?
C26 C27 C28 C23 2.7(4) . . . . ?
C28 C23 C24 F7 177.5(2) . . . . ?
C28 C23 C24 C25 -0.2(3) . . . . ?
C29 N4 C32 C31 -1.6(2) . . . . ?
C29 N4 C32 C33 177.30(19) . . . . ?
C29 N4 B1 F1 -100.0(2) . . . . ?
C29 N4 B1 O1 138.14(19) . . . . ?
C29 N4 B1 N3 12.6(2) . . . . ?
C29 C22 C23 C24 121.2(2) . . . . ?
C29 C22 C23 C28 -54.3(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 N4 1.1(3) . . . . ?
C30 C31 C32 C33 -177.8(2) . . . . ?
C31 C32 C33 C34 79.6(3) . . . . ?
C31 C32 C33 C38 -95.8(3) . . . . ?
C32 N4 C29 C22 -177.46(19) . . . . ?
C32 N4 C29 C30 1.5(2) . . . . ?
C32 N4 B1 F1 74.7(2) . . . . ?
C32 N4 B1 O1 -47.2(3) . . . . ?
C32 N4 B1 N3 -172.70(18) . . . . ?
C32 C33 C34 C35 -176.9(2) . . . . ?
C32 C33 C38 C37 176.8(2) . . . . ?
C32 C33 C38 C39 -1.2(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C33 C38 C39 N1 -75.3(3) . . . . ?
C33 C38 C39 C40 106.8(3) . . . . ?
C34 C33 C38 C37 1.3(3) . . . . ?
C34 C33 C38 C39 -176.7(2) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C35 C36 C37 C38 -1.7(4) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
C36 C37 C38 C39 178.3(2) . . . . ?
C37 C38 C39 N1 106.7(2) . . . . ?
C37 C38 C39 C40 -71.2(3) . . . . ?
C38 C33 C34 C35 -1.4(4) . . . . ?
C38 C39 C40 C41 176.3(2) . . . . ?
C39 N1 C42 C7 176.93(19) . . . . ?
C39 N1 C42 C41 -1.9(2) . . . . ?
C39 N1 B2 F2 -70.4(2) . . . . ?
C39 N1 B2 O1 51.8(3) . . . . ?
C39 N1 B2 N2 177.44(18) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C40 C41 C42 N1 0.8(3) . . . . ?
C40 C41 C42 C7 -177.9(2) . . . . ?
C42 N1 C39 C38 -175.92(19) . . . . ?
C42 N1 C39 C40 2.3(2) . . . . ?
C42 N1 B2 F2 92.3(2) . . . . ?
C42 N1 B2 O1 -145.58(18) . . . . ?
C42 N1 B2 N2 -19.9(2) . . . . ?
C42 C7 C8 N2 -3.2(3) . . . . ?
C42 C7 C8 C9 177.5(2) . . . . ?
B1 O1 B2 F2 -179.0(2) . . . . ?
B1 O1 B2 N1 60.8(3) . . . . ?
B1 O1 B2 N2 -59.6(3) . . . . ?
B1 N3 C18 C17 -12.5(3) . . . . ?
B1 N3 C18 C19 166.09(18) . . . . ?
B1 N3 C21 C20 -165.73(18) . . . . ?
B1 N3 C21 C22 13.8(3) . . . . ?
B1 N4 C29 C22 -1.9(3) . . . . ?
B1 N4 C29 C30 177.10(19) . . . . ?
B1 N4 C32 C31 -177.16(19) . . . . ?
B1 N4 C32 C33 1.8(3) . . . . ?
B2 O1 B1 F1 -179.5(2) . . . . ?
B2 O1 B1 N3 59.6(3) . . . . ?
B2 O1 B1 N4 -59.2(3) . . . . ?
B2 N1 C39 C38 -10.9(3) . . . . ?
B2 N1 C39 C40 167.37(19) . . . . ?
B2 N1 C42 C7 11.4(3) . . . . ?
B2 N1 C42 C41 -167.48(18) . . . . ?
B2 N2 C8 C7 -9.8(3) . . . . ?
B2 N2 C8 C9 169.67(18) . . . . ?
B2 N2 C11 C10 -169.67(19) . . . . ?
B2 N2 C11 C12 5.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2111154342_0m
_database_code_depnum_ccdc_archive 'CCDC 2122758'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-06-07 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         'C42 H27 B F2 N4, 3(C H4 O)'
_chemical_formula_sum            'C45 H39 B F2 N4 O3'
_chemical_formula_weight         732.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.6793(5)
_cell_length_b                   15.5603(6)
_cell_length_c                   16.0167(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.768(2)
_cell_angle_gamma                90
_cell_volume                     3741.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    4749
_cell_measurement_theta_min      45.023
_cell_measurement_theta_max      3.522

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7591.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33224
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         55.035
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7106
_reflns_number_gt                3222
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.1429P)²] 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         7106
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2728
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
F1 F 0.08522(16) 0.22951(18) 0.25976(14) 0.0645(7) Uani 1 1 d . . . . .
F2 F 0.20291(15) 0.14397(17) 0.32059(13) 0.0569(7) Uani 1 1 d . . . . .
N1 N 0.2156(2) 0.2943(2) 0.3570(2) 0.0507(9) Uani 1 1 d . . . . .
N2 N 0.1178(2) 0.2003(2) 0.4133(2) 0.0505(9) Uani 1 1 d . . . . .
N3 N 0.2844(2) 0.0543(2) 0.4872(2) 0.0543(9) Uani 1 1 d . . . . .
N4 N 0.3943(2) 0.1546(2) 0.4284(2) 0.0557(10) Uani 1 1 d . . . . .
H4 H 0.3384 0.1402 0.4141 0.067 Uiso 1 1 calc R U . . .
C1 C 0.2835(3) 0.3184(3) 0.3266(3) 0.0546(11) Uani 1 1 d . . . . .
C2 C 0.3173(3) 0.3975(3) 0.3649(3) 0.0675(13) Uani 1 1 d . . . . .
H2 H 0.3654 0.4279 0.3553 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2683(3) 0.4221(3) 0.4180(3) 0.0638(13) Uani 1 1 d . . . . .
H3 H 0.2760 0.4729 0.4512 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2044(3) 0.3586(3) 0.4145(3) 0.0570(12) Uani 1 1 d . . . . .
C5 C 0.1449(3) 0.3477(3) 0.4651(2) 0.0529(11) Uani 1 1 d . . . . .
C6 C 0.1036(3) 0.2678(3) 0.4647(3) 0.0565(12) Uani 1 1 d . . . . .
C7 C 0.0515(3) 0.2355(4) 0.5174(3) 0.0612(13) Uani 1 1 d . . . . .
H7 H 0.0310 0.2667 0.5580 0.073 Uiso 1 1 calc R U . . .
C8 C 0.0373(3) 0.1506(4) 0.4973(3) 0.0670(13) Uani 1 1 d . . . . .
H8 H 0.0054 0.1124 0.5226 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0777(3) 0.1300(3) 0.4331(3) 0.0564(12) Uani 1 1 d . . . . .
C10 C 0.0743(3) 0.0438(3) 0.3909(3) 0.0583(12) Uani 1 1 d . . . . .
C11 C -0.0036(3) 0.0215(4) 0.3253(3) 0.0717(14) Uani 1 1 d . . . . .
H11 H -0.0488 0.0625 0.3048 0.086 Uiso 1 1 calc R U . . .
C12 C -0.0140(4) -0.0615(4) 0.2907(3) 0.0786(16) Uani 1 1 d . . . . .
H12 H -0.0663 -0.0764 0.2471 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0515(4) -0.1206(4) 0.3198(3) 0.0805(16) Uani 1 1 d . . . . .
H13 H 0.0451 -0.1759 0.2953 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1268(4) -0.0996(4) 0.3847(3) 0.0710(14) Uani 1 1 d . . . . .
H14 H 0.1705 -0.1420 0.4054 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1407(3) -0.0175(3) 0.4213(3) 0.0556(12) Uani 1 1 d . . . . .
C16 C 0.2228(3) -0.0021(3) 0.4918(3) 0.0590(12) Uani 1 1 d . . . . .
C17 C 0.2528(4) -0.0508(4) 0.5702(3) 0.0835(17) Uani 1 1 d . . . . .
H17 H 0.2213 -0.0952 0.5880 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3353(4) -0.0216(4) 0.6147(3) 0.0785(16) Uani 1 1 d . . . . .
H18 H 0.3708 -0.0406 0.6694 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3570(3) 0.0437(3) 0.5616(3) 0.0562(12) Uani 1 1 d . . . . .
C20 C 0.4381(3) 0.0851(3) 0.5726(3) 0.0540(11) Uani 1 1 d . . . . .
C21 C 0.4569(3) 0.1371(3) 0.5081(3) 0.0556(12) Uani 1 1 d . . . . .
C22 C 0.5371(3) 0.1749(4) 0.5055(3) 0.0703(14) Uani 1 1 d . . . . .
H22 H 0.5906 0.1759 0.5511 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5232(3) 0.2109(4) 0.4229(3) 0.0751(15) Uani 1 1 d . . . . .
H23 H 0.5659 0.2391 0.4018 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4343(3) 0.1973(3) 0.3775(3) 0.0566(11) Uani 1 1 d . . . . .
C25 C 0.3881(3) 0.2173(3) 0.2852(3) 0.0566(12) Uani 1 1 d . . . . .
C26 C 0.4216(3) 0.1831(4) 0.2205(3) 0.0710(14) Uani 1 1 d . . . . .
H26 H 0.4712 0.1463 0.2366 0.085 Uiso 1 1 calc R U . . .
C27 C 0.3839(3) 0.2019(3) 0.1336(3) 0.0652(13) Uani 1 1 d . . . . .
H27 H 0.4076 0.1786 0.0909 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3112(3) 0.2552(3) 0.1104(3) 0.0666(14) Uani 1 1 d . . . . .
H28 H 0.2849 0.2680 0.0512 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2754(3) 0.2906(3) 0.1727(3) 0.0619(13) Uani 1 1 d . . . . .
H29 H 0.2257 0.3272 0.1559 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3143(3) 0.2711(3) 0.2604(3) 0.0553(11) Uani 1 1 d . . . . .
C31 C 0.1310(3) 0.4199(3) 0.5182(3) 0.0546(11) Uani 1 1 d . . . . .
C32 C 0.1142(3) 0.5014(3) 0.4811(3) 0.0592(12) Uani 1 1 d . . . . .
H32 H 0.1122 0.5092 0.4224 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1005(3) 0.5709(3) 0.5290(3) 0.0643(13) Uani 1 1 d . . . . .
H33 H 0.0896 0.6255 0.5029 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1027(3) 0.5606(4) 0.6159(3) 0.0696(14) Uani 1 1 d . . . . .
H34 H 0.0925 0.6079 0.6482 0.084 Uiso 1 1 calc R U . . .
C35 C 0.1197(3) 0.4811(4) 0.6543(3) 0.0665(14) Uani 1 1 d . . . . .
H35 H 0.1209 0.4741 0.7129 0.080 Uiso 1 1 calc R U . . .
C36 C 0.1352(3) 0.4104(3) 0.6069(3) 0.0595(12) Uani 1 1 d . . . . .
H36 H 0.1485 0.3565 0.6340 0.071 Uiso 1 1 calc R U . . .
C37 C 0.5111(3) 0.0698(3) 0.6544(3) 0.0576(12) Uani 1 1 d . . . . .
C38 C 0.4991(3) 0.0884(4) 0.7350(3) 0.0713(14) Uani 1 1 d . . . . .
H38 H 0.4443 0.1108 0.7379 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5670(4) 0.0744(4) 0.8111(3) 0.0755(15) Uani 1 1 d . . . . .
H39 H 0.5587 0.0884 0.8653 0.091 Uiso 1 1 calc R U . . .
C40 C 0.6466(4) 0.0401(4) 0.8073(3) 0.0764(15) Uani 1 1 d . . . . .
H40 H 0.6922 0.0294 0.8590 0.092 Uiso 1 1 calc R U . . .
C41 C 0.6593(3) 0.0217(4) 0.7292(3) 0.0750(15) Uani 1 1 d . . . . .
H41 H 0.7139 -0.0017 0.7271 0.090 Uiso 1 1 calc R U . . .
C42 C 0.5922(3) 0.0371(3) 0.6517(3) 0.0675(14) Uani 1 1 d . . . . .
H42 H 0.6022 0.0252 0.5978 0.081 Uiso 1 1 calc R U . . .
B1 B 0.1563(3) 0.2147(4) 0.3337(3) 0.0537(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.392(5) . ?
F2 B1 1.370(6) . ?
N1 C1 1.346(5) . ?
N1 C4 1.404(5) . ?
N1 B1 1.529(7) . ?
N2 C9 1.345(5) . ?
N2 C6 1.391(6) . ?
N2 B1 1.576(6) . ?
N3 C16 1.322(6) . ?
N3 C19 1.400(5) . ?
N4 C24 1.340(5) . ?
N4 C21 1.394(5) . ?
N4 H4 0.8700 . ?
C1 C2 1.409(7) . ?
C1 C30 1.481(6) . ?
C2 C3 1.354(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.398(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.412(6) . ?
C5 C6 1.401(6) . ?
C5 C31 1.463(6) . ?
C6 C7 1.424(6) . ?
C7 C8 1.362(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.394(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.496(7) . ?
C10 C15 1.393(7) . ?
C10 C11 1.405(6) . ?
C11 C12 1.397(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.356(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.369(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.397(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.466(6) . ?
C16 C17 1.425(6) . ?
C17 C18 1.362(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.428(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.390(6) . ?
C20 C21 1.408(6) . ?
C20 C37 1.489(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.395(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9400 . ?
C24 C25 1.479(6) . ?
C25 C30 1.389(6) . ?
C25 C26 1.396(6) . ?
C26 C27 1.377(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9400 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9400 . ?
C31 C32 1.393(6) . ?
C31 C36 1.410(6) . ?
C32 C33 1.378(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.391(7) . ?
C33 H33 0.9400 . ?
C34 C35 1.373(7) . ?
C34 H34 0.9400 . ?
C35 C36 1.398(6) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C42 1.381(6) . ?
C37 C38 1.388(6) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9400 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9400 . ?
C40 C41 1.352(7) . ?
C40 H40 0.9400 . ?
C41 C42 1.398(6) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?

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
C1 N1 C4 107.5(4) . . ?
C1 N1 B1 128.7(4) . . ?
C4 N1 B1 123.7(4) . . ?
C9 N2 C6 108.0(4) . . ?
C9 N2 B1 128.3(4) . . ?
C6 N2 B1 122.4(4) . . ?
C16 N3 C19 107.6(4) . . ?
C24 N4 C21 109.0(4) . . ?
C24 N4 H4 125.5 . . ?
C21 N4 H4 125.5 . . ?
N1 C1 C2 108.8(4) . . ?
N1 C1 C30 125.2(4) . . ?
C2 C1 C30 125.9(4) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C3 C4 N1 107.8(4) . . ?
C3 C4 C5 130.4(4) . . ?
N1 C4 C5 121.3(4) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C31 122.6(4) . . ?
C4 C5 C31 118.4(4) . . ?
N2 C6 C5 121.3(4) . . ?
N2 C6 C7 107.6(4) . . ?
C5 C6 C7 130.8(5) . . ?
C8 C7 C6 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C8 109.2(4) . . ?
N2 C9 C10 125.6(4) . . ?
C8 C9 C10 125.1(4) . . ?
C15 C10 C11 119.6(5) . . ?
C15 C10 C9 122.0(4) . . ?
C11 C10 C9 118.0(5) . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 122.2(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C14 117.9(4) . . ?
C10 C15 C16 124.0(4) . . ?
C14 C15 C16 118.0(5) . . ?
N3 C16 C17 110.0(4) . . ?
N3 C16 C15 123.9(4) . . ?
C17 C16 C15 125.8(5) . . ?
C18 C17 C16 107.8(5) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 106.2(4) . . ?
C17 C18 H18 126.9 . . ?
C19 C18 H18 126.9 . . ?
C20 C19 N3 122.9(4) . . ?
C20 C19 C18 128.3(4) . . ?
N3 C19 C18 108.4(4) . . ?
C19 C20 C21 123.3(4) . . ?
C19 C20 C37 118.7(4) . . ?
C21 C20 C37 117.8(4) . . ?
N4 C21 C22 106.9(4) . . ?
N4 C21 C20 122.9(4) . . ?
C22 C21 C20 130.0(4) . . ?
C23 C22 C21 107.5(4) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
C24 C23 C22 107.1(4) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N4 C24 C23 109.4(4) . . ?
N4 C24 C25 122.1(4) . . ?
C23 C24 C25 128.3(4) . . ?
C30 C25 C26 118.5(4) . . ?
C30 C25 C24 122.7(4) . . ?
C26 C25 C24 118.7(4) . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.4(4) . . ?
C25 C30 C1 120.7(4) . . ?
C29 C30 C1 118.3(4) . . ?
C32 C31 C36 118.3(4) . . ?
C32 C31 C5 119.5(4) . . ?
C36 C31 C5 122.2(4) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 118.6(4) . . ?
C42 C37 C20 120.8(4) . . ?
C38 C37 C20 120.5(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.0(4) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
F2 B1 F1 109.5(4) . . ?
F2 B1 N1 112.0(4) . . ?
F1 B1 N1 110.8(4) . . ?
F2 B1 N2 110.8(4) . . ?
F1 B1 N2 108.2(4) . . ?
N1 B1 N2 105.4(4) . . ?

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
C4 N1 C1 C2 0.7(5) . . . . ?
B1 N1 C1 C2 178.6(4) . . . . ?
C4 N1 C1 C30 -176.5(4) . . . . ?
B1 N1 C1 C30 1.3(7) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
C30 C1 C2 C3 176.3(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 N1 -0.3(5) . . . . ?
C2 C3 C4 C5 171.0(5) . . . . ?
C1 N1 C4 C3 -0.3(5) . . . . ?
B1 N1 C4 C3 -178.2(4) . . . . ?
C1 N1 C4 C5 -172.6(4) . . . . ?
B1 N1 C4 C5 9.5(6) . . . . ?
C3 C4 C5 C6 -163.5(5) . . . . ?
N1 C4 C5 C6 6.9(6) . . . . ?
C3 C4 C5 C31 14.6(7) . . . . ?
N1 C4 C5 C31 -175.0(4) . . . . ?
C9 N2 C6 C5 173.6(4) . . . . ?
B1 N2 C6 C5 -18.2(6) . . . . ?
C9 N2 C6 C7 -0.5(4) . . . . ?
B1 N2 C6 C7 167.7(4) . . . . ?
C4 C5 C6 N2 -2.3(6) . . . . ?
C31 C5 C6 N2 179.7(4) . . . . ?
C4 C5 C6 C7 170.4(4) . . . . ?
C31 C5 C6 C7 -7.7(7) . . . . ?
N2 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C8 -172.5(4) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C6 N2 C9 C8 0.0(5) . . . . ?
B1 N2 C9 C8 -167.3(4) . . . . ?
C6 N2 C9 C10 178.0(4) . . . . ?
B1 N2 C9 C10 10.8(7) . . . . ?
C7 C8 C9 N2 0.6(5) . . . . ?
C7 C8 C9 C10 -177.5(4) . . . . ?
N2 C9 C10 C15 88.2(5) . . . . ?
C8 C9 C10 C15 -94.0(6) . . . . ?
N2 C9 C10 C11 -99.3(5) . . . . ?
C8 C9 C10 C11 78.5(6) . . . . ?
C15 C10 C11 C12 -0.4(7) . . . . ?
C9 C10 C11 C12 -173.1(4) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C14 1.7(8) . . . . ?
C12 C13 C14 C15 -2.1(8) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C9 C10 C15 C14 172.4(4) . . . . ?
C11 C10 C15 C16 -177.4(4) . . . . ?
C9 C10 C15 C16 -5.0(7) . . . . ?
C13 C14 C15 C10 1.2(7) . . . . ?
C13 C14 C15 C16 178.8(4) . . . . ?
C19 N3 C16 C17 0.7(5) . . . . ?
C19 N3 C16 C15 -173.0(4) . . . . ?
C10 C15 C16 N3 -64.0(7) . . . . ?
C14 C15 C16 N3 118.5(5) . . . . ?
C10 C15 C16 C17 123.3(5) . . . . ?
C14 C15 C16 C17 -54.2(7) . . . . ?
N3 C16 C17 C18 0.8(6) . . . . ?
C15 C16 C17 C18 174.3(5) . . . . ?
C16 C17 C18 C19 -1.8(6) . . . . ?
C16 N3 C19 C20 171.6(4) . . . . ?
C16 N3 C19 C18 -1.9(5) . . . . ?
C17 C18 C19 C20 -170.7(5) . . . . ?
C17 C18 C19 N3 2.3(6) . . . . ?
N3 C19 C20 C21 -4.1(7) . . . . ?
C18 C19 C20 C21 168.0(5) . . . . ?
N3 C19 C20 C37 179.8(4) . . . . ?
C18 C19 C20 C37 -8.1(7) . . . . ?
C24 N4 C21 C22 2.8(5) . . . . ?
C24 N4 C21 C20 -173.1(4) . . . . ?
C19 C20 C21 N4 2.7(7) . . . . ?
C37 C20 C21 N4 178.9(4) . . . . ?
C19 C20 C21 C22 -172.2(5) . . . . ?
C37 C20 C21 C22 3.9(7) . . . . ?
N4 C21 C22 C23 -3.0(6) . . . . ?
C20 C21 C22 C23 172.6(5) . . . . ?
C21 C22 C23 C24 2.1(6) . . . . ?
C21 N4 C24 C23 -1.6(6) . . . . ?
C21 N4 C24 C25 173.4(4) . . . . ?
C22 C23 C24 N4 -0.3(6) . . . . ?
C22 C23 C24 C25 -174.9(5) . . . . ?
N4 C24 C25 C30 64.1(7) . . . . ?
C23 C24 C25 C30 -122.0(6) . . . . ?
N4 C24 C25 C26 -118.1(5) . . . . ?
C23 C24 C25 C26 55.8(7) . . . . ?
C30 C25 C26 C27 0.5(8) . . . . ?
C24 C25 C26 C27 -177.4(5) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C24 C25 C30 C29 177.4(4) . . . . ?
C26 C25 C30 C1 -171.7(4) . . . . ?
C24 C25 C30 C1 6.1(7) . . . . ?
C28 C29 C30 C25 0.3(7) . . . . ?
C28 C29 C30 C1 171.8(4) . . . . ?
N1 C1 C30 C25 -99.4(5) . . . . ?
C2 C1 C30 C25 83.8(6) . . . . ?
N1 C1 C30 C29 89.1(5) . . . . ?
C2 C1 C30 C29 -87.6(6) . . . . ?
C6 C5 C31 C32 -134.1(4) . . . . ?
C4 C5 C31 C32 47.8(6) . . . . ?
C6 C5 C31 C36 46.8(6) . . . . ?
C4 C5 C31 C36 -131.3(4) . . . . ?
C36 C31 C32 C33 -1.1(7) . . . . ?
C5 C31 C32 C33 179.8(4) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C34 C35 C36 C31 -1.8(7) . . . . ?
C32 C31 C36 C35 2.2(6) . . . . ?
C5 C31 C36 C35 -178.7(4) . . . . ?
C19 C20 C37 C42 121.7(5) . . . . ?
C21 C20 C37 C42 -54.6(6) . . . . ?
C19 C20 C37 C38 -58.6(7) . . . . ?
C21 C20 C37 C38 125.1(5) . . . . ?
C42 C37 C38 C39 -0.1(8) . . . . ?
C20 C37 C38 C39 -179.8(5) . . . . ?
C37 C38 C39 C40 -1.3(9) . . . . ?
C38 C39 C40 C41 1.4(9) . . . . ?
C39 C40 C41 C42 0.0(9) . . . . ?
C38 C37 C42 C41 1.4(8) . . . . ?
C20 C37 C42 C41 -178.8(5) . . . . ?
C40 C41 C42 C37 -1.4(8) . . . . ?
C1 N1 B1 F2 36.7(6) . . . . ?
C4 N1 B1 F2 -145.8(4) . . . . ?
C1 N1 B1 F1 -85.9(5) . . . . ?
C4 N1 B1 F1 91.6(5) . . . . ?
C1 N1 B1 N2 157.3(4) . . . . ?
C4 N1 B1 N2 -25.1(5) . . . . ?
C9 N2 B1 F2 -43.5(6) . . . . ?
C6 N2 B1 F2 150.9(4) . . . . ?
C9 N2 B1 F1 76.6(6) . . . . ?
C6 N2 B1 F1 -89.0(5) . . . . ?
C9 N2 B1 N1 -164.8(4) . . . . ?
C6 N2 B1 N1 29.5(5) . . . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.337
_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_A_sq
_database_code_depnum_ccdc_archive 'CCDC 2105609'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_A_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5497
RESPONSE: This is because the structure is based on very weak data.  
;
_vrf_PLAT023_A_sq                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.55 Ang-1
RESPONSE: This is because the structure is based on very weak data. 
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 B2 F2 N4 O, 0.5(C H Cl3)'
_chemical_formula_sum            'C42.50 H26.50 B2 Cl1.50 F2 N4 O'
_chemical_formula_weight         721.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.948(12)
_cell_length_b                   13.024(7)
_cell_length_c                   15.721(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.339(17)
_cell_angle_gamma                90
_cell_volume                     3638(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      2.292
_cell_measurement_theta_max      27.538

_exptl_crystal_description       block
_exptl_crystal_colour            brown_red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8932.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            17472
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         22.998
_diffrn_reflns_theta_full        22.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5071
_reflns_number_gt                3104
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker BIS V6.2.1'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
It's possible to happen F atoms of 3a replace to OH groups during
recrystallization process because MeOH has been used to make 
crystals of 3a. 
However, the structure of 3a has been solid by the HR-MS, 1H NMR, 
and 19F NMR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+1.2932P] 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         5071
_refine_ls_number_parameters     503
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.007
_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
F2 F 0.61769(13) 0.29036(17) 0.27819(13) 0.0581(7) Uani 1 1 d . . . . .
O1 O 0.71170(15) 0.3981(2) 0.36519(15) 0.0450(7) Uani 1 1 d . . . . .
F1 F 0.78323(16) 0.5459(2) 0.37698(17) 0.0785(8) Uani 1 1 d . . . . .
N2 N 0.62787(19) 0.3077(2) 0.4348(2) 0.0472(9) Uani 1 1 d . . . . .
N3 N 0.72341(18) 0.2097(2) 0.39234(19) 0.0454(8) Uani 1 1 d . . . . .
N1 N 0.7490(2) 0.5020(3) 0.5074(2) 0.0514(9) Uani 1 1 d . . . . .
N4 N 0.84701(19) 0.4023(3) 0.4701(2) 0.0534(9) Uani 1 1 d . . . . .
C21 C 0.6205(2) 0.2225(3) 0.4858(2) 0.0489(10) Uani 1 1 d . . . . .
C29 C 0.7122(2) 0.1266(3) 0.4426(2) 0.0466(10) Uani 1 1 d . . . . .
C33 C 0.8035(2) 0.2459(3) 0.2985(2) 0.0468(10) Uani 1 1 d . . . . .
C23 C 0.6468(2) 0.0426(3) 0.5376(2) 0.0480(10) Uani 1 1 d . . . . .
C22 C 0.6605(2) 0.1327(3) 0.4880(2) 0.0480(10) Uani 1 1 d . . . . .
C12 C 0.6168(3) 0.5566(3) 0.4199(3) 0.0523(11) Uani 1 1 d . . . . .
C18 C 0.5769(2) 0.3792(3) 0.4396(3) 0.0498(10) Uani 1 1 d . . . . .
C32 C 0.7785(2) 0.1827(3) 0.3604(2) 0.0497(11) Uani 1 1 d . . . . .
C11 C 0.6832(3) 0.5458(3) 0.5035(3) 0.0520(11) Uani 1 1 d . . . . .
C30 C 0.7639(2) 0.0491(3) 0.4429(3) 0.0542(11) Uani 1 1 d . . . . .
H42 H 0.7696 -0.0154 0.4728 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7986(3) 0.5071(3) 0.5968(3) 0.0564(12) Uani 1 1 d . . . . .
C38 C 0.8544(2) 0.3272(3) 0.3271(3) 0.0534(11) Uani 1 1 d . . . . .
C17 C 0.5640(3) 0.4769(3) 0.3901(3) 0.0498(11) Uani 1 1 d . . . . .
C42 C 0.8959(2) 0.4199(3) 0.5583(3) 0.0559(12) Uani 1 1 d . . . . .
C39 C 0.8866(2) 0.3557(3) 0.4246(3) 0.0572(12) Uani 1 1 d . . . . .
C19 C 0.5390(3) 0.3425(3) 0.4968(3) 0.0599(12) Uani 1 1 d . . . . .
H19 H 0.5019 0.3785 0.5128 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5651(3) 0.2470(4) 0.5247(3) 0.0590(12) Uani 1 1 d . . . . .
H20 H 0.5493 0.2039 0.5635 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8048(3) 0.0849(3) 0.3914(3) 0.0577(12) Uani 1 1 d . . . . .
H31 H 0.8439 0.0491 0.3793 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7784(2) 0.2161(3) 0.2072(3) 0.0545(11) Uani 1 1 d . . . . .
H34 H 0.7436 0.1611 0.1871 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4977(3) 0.4933(4) 0.3181(3) 0.0594(12) Uani 1 1 d . . . . .
H16 H 0.4623 0.4390 0.2979 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8718(3) 0.4695(4) 0.6217(3) 0.0598(12) Uani 1 1 d . U . . .
C10 C 0.6890(3) 0.5782(3) 0.5911(3) 0.0637(13) Uani 1 1 d . . . . .
H10 H 0.6507 0.6109 0.6074 0.076 Uiso 1 1 calc R U . . .
C24 C 0.6522(3) 0.0491(3) 0.6279(3) 0.0596(12) Uani 1 1 d . . . . .
H24 H 0.6678 0.1115 0.6602 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6013(3) 0.6512(3) 0.3751(3) 0.0629(13) Uani 1 1 d . . . . .
H13 H 0.6369 0.7054 0.3938 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6255(3) -0.0500(3) 0.4926(3) 0.0602(12) Uani 1 1 d . . . . .
H28 H 0.6215 -0.0557 0.4309 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7596(3) 0.5542(4) 0.6484(3) 0.0649(13) Uani 1 1 d . . . . .
H9 H 0.7791 0.5670 0.7118 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8041(3) 0.2667(4) 0.1462(3) 0.0613(13) Uani 1 1 d . . . . .
H35 H 0.7879 0.2453 0.0846 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5338(3) 0.6663(4) 0.3029(3) 0.0677(14) Uani 1 1 d . . . . .
H14 H 0.5231 0.7307 0.2728 0.081 Uiso 1 1 calc R U . . .
C37 C 0.8785(3) 0.3767(4) 0.2645(3) 0.0650(13) Uani 1 1 d . . . . .
H37 H 0.9134 0.4317 0.2835 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8525(3) 0.3471(4) 0.1745(3) 0.0709(14) Uani 1 1 d . . . . .
H36 H 0.8685 0.3832 0.1319 0.085 Uiso 1 1 calc R U . . .
C40 C 0.9616(3) 0.3423(4) 0.4822(3) 0.0675(13) Uani 1 1 d . . . . .
H40 H 1.0008 0.3114 0.4666 0.081 Uiso 1 1 calc R U . . .
C25 C 0.6350(3) -0.0346(4) 0.6707(3) 0.0734(15) Uani 1 1 d . . . . .
H25 H 0.6376 -0.0290 0.7320 0.088 Uiso 1 1 calc R U . . .
C41 C 0.9675(3) 0.3819(4) 0.5645(3) 0.0699(13) Uani 1 1 d . . . . .
H41 H 1.0118 0.3837 0.6168 0.084 Uiso 1 1 calc R U . . .
C26 C 0.6143(3) -0.1250(4) 0.6258(3) 0.0695(14) Uani 1 1 d . . . . .
H26 H 0.6028 -0.1822 0.6560 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4825(3) 0.5863(4) 0.2757(3) 0.0709(14) Uani 1 1 d . . . . .
H15 H 0.4364 0.5964 0.2270 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6100(3) -0.1343(4) 0.5367(3) 0.0698(14) Uani 1 1 d . . . . .
H27 H 0.5964 -0.1980 0.5059 0.084 Uiso 1 1 calc R U . . .
B2 B 0.6720(3) 0.3078(4) 0.3650(3) 0.0442(12) Uani 1 1 d . . . . .
B1 B 0.7692(3) 0.4589(4) 0.4241(3) 0.0477(12) Uani 1 1 d . . . . .
C5A C 0.9389(8) 0.5587(10) 0.7698(8) 0.071(2) Uani 0.476(15) 1 d G U P A 2
H5A H 0.9129 0.6194 0.7427 0.085 Uiso 0.476(15) 1 calc R U P A 2
C4A C 0.9881(7) 0.5605(11) 0.8591(7) 0.076(3) Uani 0.476(15) 1 d G U P A 2
H4A H 0.9958 0.6224 0.8931 0.091 Uiso 0.476(15) 1 calc R U P A 2
C3A C 1.0261(7) 0.4716(12) 0.8987(5) 0.082(3) Uani 0.476(15) 1 d G U P A 2
H3A H 1.0598 0.4729 0.9598 0.098 Uiso 0.476(15) 1 calc R U P A 2
C2A C 1.0148(7) 0.3810(10) 0.8491(7) 0.078(3) Uani 0.476(15) 1 d G U P A 2
H2A H 1.0408 0.3203 0.8761 0.094 Uiso 0.476(15) 1 calc R U P A 2
C1A C 0.9656(9) 0.3793(10) 0.7597(7) 0.074(3) Uani 0.476(15) 1 d G U P A 2
H1A H 0.9579 0.3173 0.7258 0.089 Uiso 0.476(15) 1 calc R U P A 2
C6A C 0.9276(9) 0.4681(11) 0.7201(6) 0.069(3) Uani 0.476(15) 1 d G U P A 2
C5 C 0.9259(8) 0.5917(12) 0.7496(8) 0.073(2) Uani 0.524(15) 1 d . U P A 1
H5 H 0.9015 0.6483 0.7131 0.087 Uiso 0.524(15) 1 calc R U P A 1
C4 C 0.9711(7) 0.6055(13) 0.8430(7) 0.077(3) Uani 0.524(15) 1 d . U P A 1
H4 H 0.9757 0.6718 0.8697 0.092 Uiso 0.524(15) 1 calc R U P A 1
C3 C 1.0079(8) 0.5239(13) 0.8941(7) 0.077(3) Uani 0.524(15) 1 d . U P A 1
H3 H 1.0382 0.5352 0.9557 0.092 Uiso 0.524(15) 1 calc R U P A 1
C2 C 1.0027(7) 0.4291(13) 0.8608(7) 0.079(2) Uani 0.524(15) 1 d . U P A 1
H2 H 1.0289 0.3739 0.8978 0.094 Uiso 0.524(15) 1 calc R U P A 1
C1 C 0.9575(9) 0.4125(12) 0.7692(8) 0.072(2) Uani 0.524(15) 1 d . U P A 1
H1 H 0.9537 0.3449 0.7453 0.086 Uiso 0.524(15) 1 calc R U P A 1
C6 C 0.9184(9) 0.4911(12) 0.7130(7) 0.065(2) Uani 0.524(15) 1 d . U P A 1


_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
F2 B2 1.413(5) . ?
O1 B2 1.396(5) . ?
O1 B1 1.403(5) . ?
F1 B1 1.429(5) . ?
N2 C18 1.363(5) . ?
N2 C21 1.404(5) . ?
N2 B2 1.593(5) . ?
N3 C32 1.353(5) . ?
N3 C29 1.398(5) . ?
N3 B2 1.573(6) . ?
N1 C11 1.352(5) . ?
N1 C8 1.395(5) . ?
N1 B1 1.589(5) . ?
N4 C39 1.348(5) . ?
N4 C42 1.392(5) . ?
N4 B1 1.582(6) . ?
C21 C22 1.387(6) . ?
C21 C20 1.422(5) . ?
C29 C22 1.401(5) . ?
C29 C30 1.406(5) . ?
C33 C38 1.397(6) . ?
C33 C34 1.400(5) . ?
C33 C32 1.473(5) . ?
C23 C28 1.385(6) . ?
C23 C24 1.390(5) . ?
C23 C22 1.480(5) . ?
C12 C13 1.398(6) . ?
C12 C17 1.404(6) . ?
C12 C11 1.478(6) . ?
C18 C19 1.415(5) . ?
C18 C17 1.466(6) . ?
C32 C31 1.392(5) . ?
C11 C10 1.408(5) . ?
C30 C31 1.382(6) . ?
C30 H42 0.9500 . ?
C8 C7 1.392(6) . ?
C8 C9 1.413(6) . ?
C38 C37 1.380(6) . ?
C38 C39 1.487(6) . ?
C17 C16 1.385(6) . ?
C42 C7 1.392(6) . ?
C42 C41 1.415(6) . ?
C39 C40 1.405(6) . ?
C19 C20 1.354(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C31 H31 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C16 C15 1.365(6) . ?
C16 H16 0.9500 . ?
C7 C6 1.427(11) . ?
C7 C6A 1.540(9) . ?
C10 C9 1.364(6) . ?
C10 H10 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C28 C27 1.383(6) . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?
C35 C36 1.361(6) . ?
C35 H35 0.9500 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C37 C36 1.382(6) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.361(6) . ?
C40 H40 0.9500 . ?
C25 C26 1.359(6) . ?
C25 H25 0.9500 . ?
C41 H41 0.9500 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C27 H27 0.9500 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9500 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9500 . ?
C2A C1A 1.3900 . ?
C2A H2A 0.9500 . ?
C1A C6A 1.3900 . ?
C1A H1A 0.9500 . ?
C5 C6 1.418(13) . ?
C5 C4 1.431(12) . ?
C5 H5 0.9500 . ?
C4 C3 1.369(14) . ?
C4 H4 0.9500 . ?
C3 C2 1.330(15) . ?
C3 H3 0.9500 . ?
C2 C1 1.412(12) . ?
C2 H2 0.9500 . ?
C1 C6 1.386(13) . ?
C1 H1 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
B2 O1 B1 140.4(3) . . ?
C18 N2 C21 107.2(3) . . ?
C18 N2 B2 126.1(3) . . ?
C21 N2 B2 125.0(3) . . ?
C32 N3 C29 107.3(3) . . ?
C32 N3 B2 126.5(3) . . ?
C29 N3 B2 125.5(3) . . ?
C11 N1 C8 108.3(3) . . ?
C11 N1 B1 126.4(3) . . ?
C8 N1 B1 125.2(4) . . ?
C39 N4 C42 107.6(4) . . ?
C39 N4 B1 124.7(3) . . ?
C42 N4 B1 124.8(3) . . ?
C22 C21 N2 121.2(3) . . ?
C22 C21 C20 131.0(4) . . ?
N2 C21 C20 107.7(4) . . ?
N3 C29 C22 121.0(4) . . ?
N3 C29 C30 108.4(3) . . ?
C22 C29 C30 130.4(4) . . ?
C38 C33 C34 119.4(4) . . ?
C38 C33 C32 123.7(3) . . ?
C34 C33 C32 116.7(4) . . ?
C28 C23 C24 118.6(4) . . ?
C28 C23 C22 119.7(3) . . ?
C24 C23 C22 121.6(4) . . ?
C21 C22 C29 120.5(4) . . ?
C21 C22 C23 119.2(4) . . ?
C29 C22 C23 120.3(4) . . ?
C13 C12 C17 118.9(4) . . ?
C13 C12 C11 119.8(4) . . ?
C17 C12 C11 120.9(4) . . ?
N2 C18 C19 109.3(4) . . ?
N2 C18 C17 123.6(4) . . ?
C19 C18 C17 127.1(4) . . ?
N3 C32 C31 109.6(3) . . ?
N3 C32 C33 124.5(4) . . ?
C31 C32 C33 125.8(4) . . ?
N1 C11 C10 109.0(4) . . ?
N1 C11 C12 124.6(3) . . ?
C10 C11 C12 126.5(4) . . ?
C31 C30 C29 106.7(4) . . ?
C31 C30 H42 126.7 . . ?
C29 C30 H42 126.7 . . ?
C7 C8 N1 121.6(4) . . ?
C7 C8 C9 131.3(4) . . ?
N1 C8 C9 107.1(4) . . ?
C37 C38 C33 119.1(4) . . ?
C37 C38 C39 120.0(4) . . ?
C33 C38 C39 120.7(4) . . ?
C16 C17 C12 119.8(4) . . ?
C16 C17 C18 120.3(4) . . ?
C12 C17 C18 119.8(4) . . ?
N4 C42 C7 121.3(4) . . ?
N4 C42 C41 107.5(4) . . ?
C7 C42 C41 131.2(4) . . ?
N4 C39 C40 109.8(4) . . ?
N4 C39 C38 123.7(4) . . ?
C40 C39 C38 126.5(4) . . ?
C20 C19 C18 107.9(4) . . ?
C20 C19 H19 126.0 . . ?
C18 C19 H19 126.0 . . ?
C19 C20 C21 107.9(4) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
C30 C31 C32 108.0(4) . . ?
C30 C31 H31 126.0 . . ?
C32 C31 H31 126.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C8 C7 C42 120.3(4) . . ?
C8 C7 C6 114.9(8) . . ?
C42 C7 C6 124.7(8) . . ?
C8 C7 C6A 123.8(7) . . ?
C42 C7 C6A 115.6(7) . . ?
C9 C10 C11 107.6(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C10 C9 C8 108.1(4) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C41 C40 C39 107.2(4) . . ?
C41 C40 H40 126.4 . . ?
C39 C40 H40 126.4 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C40 C41 C42 107.9(4) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
O1 B2 F2 110.4(3) . . ?
O1 B2 N3 113.7(3) . . ?
F2 B2 N3 107.9(3) . . ?
O1 B2 N2 114.2(3) . . ?
F2 B2 N2 106.5(3) . . ?
N3 B2 N2 103.6(3) . . ?
O1 B1 F1 110.3(3) . . ?
O1 B1 N4 115.2(4) . . ?
F1 B1 N4 107.1(3) . . ?
O1 B1 N1 112.9(3) . . ?
F1 B1 N1 106.8(3) . . ?
N4 B1 N1 104.0(3) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A C7 121.9(8) . . ?
C5A C6A C7 118.1(8) . . ?
C6 C5 C4 118.2(10) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C3 C4 C5 120.4(10) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C2 C3 C4 122.4(10) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C2 C1 118.6(11) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C6 C1 C2 122.5(10) . . ?
C6 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C6 C5 117.9(9) . . ?
C1 C6 C7 120.2(11) . . ?
C5 C6 C7 121.9(10) . . ?

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
C18 N2 C21 C22 174.5(4) . . . . ?
B2 N2 C21 C22 8.7(6) . . . . ?
C18 N2 C21 C20 -2.3(4) . . . . ?
B2 N2 C21 C20 -168.2(3) . . . . ?
C32 N3 C29 C22 177.2(4) . . . . ?
B2 N3 C29 C22 -12.2(6) . . . . ?
C32 N3 C29 C30 1.9(4) . . . . ?
B2 N3 C29 C30 172.6(3) . . . . ?
N2 C21 C22 C29 3.0(6) . . . . ?
C20 C21 C22 C29 179.0(4) . . . . ?
N2 C21 C22 C23 -175.7(3) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
N3 C29 C22 C21 -1.4(6) . . . . ?
C30 C29 C22 C21 172.6(4) . . . . ?
N3 C29 C22 C23 177.3(3) . . . . ?
C30 C29 C22 C23 -8.6(7) . . . . ?
C28 C23 C22 C21 123.5(4) . . . . ?
C24 C23 C22 C21 -54.1(6) . . . . ?
C28 C23 C22 C29 -55.2(6) . . . . ?
C24 C23 C22 C29 127.2(4) . . . . ?
C21 N2 C18 C19 2.6(5) . . . . ?
B2 N2 C18 C19 168.3(4) . . . . ?
C21 N2 C18 C17 -176.0(4) . . . . ?
B2 N2 C18 C17 -10.4(6) . . . . ?
C29 N3 C32 C31 -1.9(4) . . . . ?
B2 N3 C32 C31 -172.4(4) . . . . ?
C29 N3 C32 C33 175.3(4) . . . . ?
B2 N3 C32 C33 4.7(6) . . . . ?
C38 C33 C32 N3 81.9(5) . . . . ?
C34 C33 C32 N3 -103.0(5) . . . . ?
C38 C33 C32 C31 -101.4(5) . . . . ?
C34 C33 C32 C31 73.6(6) . . . . ?
C8 N1 C11 C10 -1.2(5) . . . . ?
B1 N1 C11 C10 -177.1(4) . . . . ?
C8 N1 C11 C12 179.0(4) . . . . ?
B1 N1 C11 C12 3.0(7) . . . . ?
C13 C12 C11 N1 -101.4(5) . . . . ?
C17 C12 C11 N1 85.9(5) . . . . ?
C13 C12 C11 C10 78.8(6) . . . . ?
C17 C12 C11 C10 -93.9(5) . . . . ?
N3 C29 C30 C31 -1.3(5) . . . . ?
C22 C29 C30 C31 -175.9(4) . . . . ?
C11 N1 C8 C7 -178.9(4) . . . . ?
B1 N1 C8 C7 -2.9(6) . . . . ?
C11 N1 C8 C9 1.3(5) . . . . ?
B1 N1 C8 C9 177.4(4) . . . . ?
C34 C33 C38 C37 0.3(6) . . . . ?
C32 C33 C38 C37 175.2(4) . . . . ?
C34 C33 C38 C39 -175.4(4) . . . . ?
C32 C33 C38 C39 -0.5(6) . . . . ?
C13 C12 C17 C16 -0.6(6) . . . . ?
C11 C12 C17 C16 172.1(4) . . . . ?
C13 C12 C17 C18 -176.2(3) . . . . ?
C11 C12 C17 C18 -3.4(6) . . . . ?
N2 C18 C17 C16 109.5(5) . . . . ?
C19 C18 C17 C16 -68.9(6) . . . . ?
N2 C18 C17 C12 -75.0(5) . . . . ?
C19 C18 C17 C12 106.6(5) . . . . ?
C39 N4 C42 C7 178.5(4) . . . . ?
B1 N4 C42 C7 17.0(6) . . . . ?
C39 N4 C42 C41 0.1(5) . . . . ?
B1 N4 C42 C41 -161.4(4) . . . . ?
C42 N4 C39 C40 0.0(5) . . . . ?
B1 N4 C39 C40 161.5(4) . . . . ?
C42 N4 C39 C38 -178.0(4) . . . . ?
B1 N4 C39 C38 -16.5(7) . . . . ?
C37 C38 C39 N4 112.3(5) . . . . ?
C33 C38 C39 N4 -72.0(6) . . . . ?
C37 C38 C39 C40 -65.3(6) . . . . ?
C33 C38 C39 C40 110.3(5) . . . . ?
N2 C18 C19 C20 -1.9(5) . . . . ?
C17 C18 C19 C20 176.6(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C22 C21 C20 C19 -175.3(4) . . . . ?
N2 C21 C20 C19 1.1(5) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
N3 C32 C31 C30 1.1(5) . . . . ?
C33 C32 C31 C30 -176.0(4) . . . . ?
C38 C33 C34 C35 0.2(6) . . . . ?
C32 C33 C34 C35 -175.0(4) . . . . ?
C12 C17 C16 C15 -0.4(6) . . . . ?
C18 C17 C16 C15 175.1(4) . . . . ?
N1 C8 C7 C42 -3.8(7) . . . . ?
C9 C8 C7 C42 175.9(4) . . . . ?
N1 C8 C7 C6 173.0(8) . . . . ?
C9 C8 C7 C6 -7.4(10) . . . . ?
N1 C8 C7 C6A -176.7(8) . . . . ?
C9 C8 C7 C6A 3.0(10) . . . . ?
N4 C42 C7 C8 -3.0(6) . . . . ?
C41 C42 C7 C8 174.9(5) . . . . ?
N4 C42 C7 C6 -179.5(9) . . . . ?
C41 C42 C7 C6 -1.6(11) . . . . ?
N4 C42 C7 C6A 170.4(7) . . . . ?
C41 C42 C7 C6A -11.7(10) . . . . ?
N1 C11 C10 C9 0.5(5) . . . . ?
C12 C11 C10 C9 -179.6(4) . . . . ?
C28 C23 C24 C25 -1.3(7) . . . . ?
C22 C23 C24 C25 176.3(4) . . . . ?
C17 C12 C13 C14 1.1(6) . . . . ?
C11 C12 C13 C14 -171.7(4) . . . . ?
C24 C23 C28 C27 -0.1(7) . . . . ?
C22 C23 C28 C27 -177.8(4) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C7 C8 C9 C10 179.3(5) . . . . ?
N1 C8 C9 C10 -1.0(5) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C33 C38 C37 C36 0.4(7) . . . . ?
C39 C38 C37 C36 176.2(4) . . . . ?
C34 C35 C36 C37 2.3(7) . . . . ?
C38 C37 C36 C35 -1.8(7) . . . . ?
N4 C39 C40 C41 -0.1(5) . . . . ?
C38 C39 C40 C41 177.9(4) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
N4 C42 C41 C40 -0.2(5) . . . . ?
C7 C42 C41 C40 -178.3(5) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C17 C16 C15 C14 1.0(7) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C25 C26 C27 C28 -1.2(8) . . . . ?
C23 C28 C27 C26 1.4(8) . . . . ?
B1 O1 B2 F2 179.1(4) . . . . ?
B1 O1 B2 N3 -59.5(6) . . . . ?
B1 O1 B2 N2 59.1(6) . . . . ?
C32 N3 B2 O1 -46.8(5) . . . . ?
C29 N3 B2 O1 144.3(3) . . . . ?
C32 N3 B2 F2 75.9(5) . . . . ?
C29 N3 B2 F2 -93.0(4) . . . . ?
C32 N3 B2 N2 -171.4(3) . . . . ?
C29 N3 B2 N2 19.7(5) . . . . ?
C18 N2 B2 O1 54.7(5) . . . . ?
C21 N2 B2 O1 -142.2(4) . . . . ?
C18 N2 B2 F2 -67.5(5) . . . . ?
C21 N2 B2 F2 95.7(4) . . . . ?
C18 N2 B2 N3 178.8(3) . . . . ?
C21 N2 B2 N3 -18.0(5) . . . . ?
B2 O1 B1 F1 179.6(4) . . . . ?
B2 O1 B1 N4 58.3(6) . . . . ?
B2 O1 B1 N1 -60.9(6) . . . . ?
C39 N4 B1 O1 57.5(5) . . . . ?
C42 N4 B1 O1 -144.1(4) . . . . ?
C39 N4 B1 F1 -65.6(5) . . . . ?
C42 N4 B1 F1 92.8(4) . . . . ?
C39 N4 B1 N1 -178.4(4) . . . . ?
C42 N4 B1 N1 -20.0(5) . . . . ?
C11 N1 B1 O1 -46.0(6) . . . . ?
C8 N1 B1 O1 138.6(4) . . . . ?
C11 N1 B1 F1 75.4(5) . . . . ?
C8 N1 B1 F1 -100.0(4) . . . . ?
C11 N1 B1 N4 -171.6(4) . . . . ?
C8 N1 B1 N4 13.1(5) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C7 -179.2(13) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C7 179.2(12) . . . . ?
C8 C7 C6A C1A 128.1(7) . . . . ?
C42 C7 C6A C1A -45.1(10) . . . . ?
C8 C7 C6A C5A -51.2(11) . . . . ?
C42 C7 C6A C5A 135.7(6) . . . . ?
C6 C5 C4 C3 2.0(14) . . . . ?
C5 C4 C3 C2 -1.0(16) . . . . ?
C4 C3 C2 C1 -0.1(16) . . . . ?
C3 C2 C1 C6 0.0(15) . . . . ?
C2 C1 C6 C5 1.1(14) . . . . ?
C2 C1 C6 C7 -178.2(14) . . . . ?
C4 C5 C6 C1 -2.0(13) . . . . ?
C4 C5 C6 C7 177.2(13) . . . . ?
C8 C7 C6 C1 128.3(9) . . . . ?
C42 C7 C6 C1 -55.0(13) . . . . ?
C8 C7 C6 C5 -50.9(13) . . . . ?
C42 C7 C6 C5 125.7(10) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_A_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2105610'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-06-07 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         'C42 H17 B F12 N4, C H2 Cl2'
_chemical_formula_sum            'C43 H19 B Cl2 F12 N4'
_chemical_formula_weight         901.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.0470(13)
_cell_length_b                   19.8971(17)
_cell_length_c                   26.914(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8057.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      58.195
_cell_measurement_theta_max      3.508

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             3616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82903
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         60.220
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9019
_reflns_number_gt                5218
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0800P)²+1.2475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9019
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
F1 F 0.45652(10) 0.33881(8) 0.44425(6) 0.0796(4) Uani 1 1 d . . . . .
F2 F 0.54418(12) 0.39883(8) 0.51883(7) 0.0932(6) Uani 1 1 d . . . . .
F3 F 0.46391(14) 0.49457(9) 0.57412(5) 0.0995(6) Uani 1 1 d . . . . .
F4 F 0.29584(13) 0.53323(9) 0.55242(6) 0.1017(6) Uani 1 1 d . . . . .
F5 F 0.20650(11) 0.47401(8) 0.47757(6) 0.0834(5) Uani 1 1 d . . . . .
F6 F 0.46519(10) 0.03410(8) 0.28391(6) 0.0821(5) Uani 1 1 d . . . . .
F7 F 0.62204(12) -0.01302(9) 0.31645(7) 0.0996(6) Uani 1 1 d . . . . .
F8 F 0.72366(9) 0.06308(10) 0.37783(6) 0.0947(6) Uani 1 1 d . . . . .
F9 F 0.66689(10) 0.18535(9) 0.40655(6) 0.0860(5) Uani 1 1 d . . . . .
F10 F 0.50829(10) 0.23147(8) 0.37611(6) 0.0758(4) Uani 1 1 d . . . . .
F11 F 0.19066(9) 0.16011(7) 0.23686(5) 0.0644(4) Uani 1 1 d . . . . .
F12 F 0.15258(7) 0.25001(6) 0.28399(5) 0.0530(3) Uani 1 1 d . . . . .
N1 N 0.23382(9) 0.15989(9) 0.32302(6) 0.0434(4) Uani 1 1 d . . . . .
N2 N 0.30727(10) 0.23543(9) 0.26220(6) 0.0431(4) Uani 1 1 d . . . . .
N3 N 0.16661(12) 0.28756(9) 0.39516(7) 0.0538(5) Uani 1 1 d . . . . .
H3 H 0.1707 0.2918 0.3627 0.065 Uiso 0.5 1 calc R U P A 1
N4 N 0.24852(12) 0.37002(10) 0.32857(6) 0.0509(4) Uani 1 1 d . . . . .
H42 H 0.2102 0.3366 0.3288 0.061 Uiso 0.5 1 calc R U P B 2
C1 C 0.41448(17) 0.38610(12) 0.47098(9) 0.0577(6) Uani 1 1 d . . . . .
C2 C 0.46018(19) 0.41555(14) 0.50943(10) 0.0670(7) Uani 1 1 d . . . . .
C3 C 0.4189(2) 0.46452(15) 0.53713(9) 0.0722(8) Uani 1 1 d . . . . .
C4 C 0.3345(2) 0.48398(14) 0.52630(9) 0.0702(8) Uani 1 1 d . . . . .
C5 C 0.29023(17) 0.45344(13) 0.48769(9) 0.0616(6) Uani 1 1 d . . . . .
C6 C 0.32839(16) 0.40380(11) 0.45895(8) 0.0523(5) Uani 1 1 d . . . . .
C7 C 0.27908(15) 0.37133(11) 0.41728(8) 0.0524(5) Uani 1 1 d . . . . .
C8 C 0.21735(16) 0.32155(12) 0.42999(8) 0.0591(6) Uani 1 1 d . . . . .
C9 C 0.1909(2) 0.29943(15) 0.47767(10) 0.0829(9) Uani 1 1 d . . . . .
H9 H 0.2153 0.3135 0.5085 0.099 Uiso 1 1 calc R U . . .
C10 C 0.1237(2) 0.25405(16) 0.47104(10) 0.0859(10) Uani 1 1 d . . . . .
H10 H 0.0919 0.2314 0.4965 0.103 Uiso 1 1 calc R U . . .
C11 C 0.11022(16) 0.24714(12) 0.41943(9) 0.0584(6) Uani 1 1 d . . . . .
C12 C 0.04731(14) 0.20342(11) 0.39198(9) 0.0506(5) Uani 1 1 d . . . . .
C13 C -0.04374(15) 0.21089(13) 0.39802(10) 0.0648(7) Uani 1 1 d . . . . .
H13 H -0.0659 0.2428 0.4212 0.078 Uiso 1 1 calc R U . . .
C14 C -0.10232(14) 0.17245(13) 0.37073(11) 0.0671(7) Uani 1 1 d . . . . .
H14 H -0.1645 0.1780 0.3753 0.081 Uiso 1 1 calc R U . . .
C15 C -0.07137(14) 0.12608(13) 0.33683(10) 0.0623(7) Uani 1 1 d . . . . .
H15 H -0.1119 0.1006 0.3174 0.075 Uiso 1 1 calc R U . . .
C16 C 0.01956(14) 0.11700(12) 0.33126(9) 0.0530(5) Uani 1 1 d . . . . .
H16 H 0.0413 0.0846 0.3084 0.064 Uiso 1 1 calc R U . . .
C17 C 0.07896(12) 0.15505(11) 0.35896(8) 0.0460(5) Uani 1 1 d . . . . .
C18 C 0.17549(13) 0.13940(11) 0.35805(8) 0.0489(5) Uani 1 1 d . . . . .
C19 C 0.22020(15) 0.10204(14) 0.39417(10) 0.0664(7) Uani 1 1 d . . . . .
H19 H 0.1945 0.0824 0.4230 0.080 Uiso 1 1 calc R U . . .
C20 C 0.30830(14) 0.09881(13) 0.38052(10) 0.0630(7) Uani 1 1 d . . . . .
H20 H 0.3543 0.0758 0.3977 0.076 Uiso 1 1 calc R U . . .
C21 C 0.31714(12) 0.13571(11) 0.33671(8) 0.0477(5) Uani 1 1 d . . . . .
C22 C 0.39317(12) 0.15914(11) 0.31248(8) 0.0454(5) Uani 1 1 d . . . . .
C23 C 0.48119(12) 0.13385(11) 0.32960(8) 0.0458(5) Uani 1 1 d . . . . .
C24 C 0.51343(14) 0.07219(12) 0.31511(8) 0.0542(6) Uani 1 1 d . . . . .
C25 C 0.59359(15) 0.04761(14) 0.33119(9) 0.0627(7) Uani 1 1 d . . . . .
C26 C 0.64477(13) 0.08555(15) 0.36236(9) 0.0615(7) Uani 1 1 d . . . . .
C27 C 0.61558(14) 0.14722(14) 0.37675(9) 0.0581(6) Uani 1 1 d . . . . .
C28 C 0.53488(13) 0.17090(12) 0.36060(8) 0.0512(5) Uani 1 1 d . . . . .
C29 C 0.38934(12) 0.20911(11) 0.27689(8) 0.0457(5) Uani 1 1 d . . . . .
C30 C 0.45703(14) 0.24821(12) 0.25530(9) 0.0557(6) Uani 1 1 d . . . . .
H30 H 0.5192 0.2412 0.2586 0.067 Uiso 1 1 calc R U . . .
C31 C 0.41664(15) 0.29821(13) 0.22875(9) 0.0607(6) Uani 1 1 d . . . . .
H31 H 0.4457 0.3326 0.2104 0.073 Uiso 1 1 calc R U . . .
C32 C 0.32373(13) 0.28950(11) 0.23355(8) 0.0473(5) Uani 1 1 d . . . . .
C33 C 0.25364(14) 0.33408(11) 0.21366(8) 0.0474(5) Uani 1 1 d . . . . .
C34 C 0.21295(18) 0.32122(14) 0.16884(9) 0.0652(7) Uani 1 1 d . . . . .
H34 H 0.2277 0.2815 0.1511 0.078 Uiso 1 1 calc R U . . .
C35 C 0.1510(2) 0.36511(15) 0.14926(10) 0.0748(8) Uani 1 1 d . . . . .
H35 H 0.1229 0.3554 0.1185 0.090 Uiso 1 1 calc R U . . .
C36 C 0.13035(18) 0.42296(15) 0.17476(10) 0.0735(8) Uani 1 1 d . . . . .
H36 H 0.0881 0.4535 0.1615 0.088 Uiso 1 1 calc R U . . .
C37 C 0.17096(17) 0.43655(13) 0.21955(10) 0.0652(7) Uani 1 1 d . . . . .
H37 H 0.1568 0.4768 0.2368 0.078 Uiso 1 1 calc R U . . .
C38 C 0.23215(14) 0.39222(11) 0.23973(8) 0.0482(5) Uani 1 1 d . . . . .
C39 C 0.27196(14) 0.40545(11) 0.28926(8) 0.0497(5) Uani 1 1 d . . . . .
C40 C 0.3347(2) 0.45439(16) 0.30312(10) 0.0820(9) Uani 1 1 d . . . . .
H40 H 0.3620 0.4864 0.2818 0.098 Uiso 1 1 calc R U . . .
C41 C 0.34926(18) 0.44729(14) 0.35302(9) 0.0692(7) Uani 1 1 d . . . . .
H41 H 0.3888 0.4731 0.3728 0.083 Uiso 1 1 calc R U . . .
C42 C 0.29455(14) 0.39450(11) 0.36948(8) 0.0498(5) Uani 1 1 d . . . . .
B1 B 0.21682(14) 0.20204(13) 0.27534(9) 0.0447(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.343(3) . ?
F2 C2 1.331(3) . ?
F3 C3 1.344(3) . ?
F4 C4 1.339(3) . ?
F5 C5 1.352(3) . ?
F6 C24 1.344(3) . ?
F7 C25 1.340(3) . ?
F8 C26 1.335(2) . ?
F9 C27 1.347(3) . ?
F10 C28 1.337(3) . ?
F11 B1 1.387(3) . ?
F12 B1 1.378(3) . ?
N1 C18 1.351(3) . ?
N1 C21 1.393(2) . ?
N1 B1 1.554(3) . ?
N2 C32 1.347(3) . ?
N2 C29 1.398(2) . ?
N2 B1 1.555(3) . ?
N3 C11 1.339(3) . ?
N3 C8 1.385(3) . ?
N3 H3 0.8800 . ?
N4 C39 1.319(3) . ?
N4 C42 1.389(3) . ?
N4 H42 0.8800 . ?
C1 C2 1.374(3) . ?
C1 C6 1.381(3) . ?
C2 C3 1.375(4) . ?
C3 C4 1.359(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.380(3) . ?
C6 C7 1.492(3) . ?
C7 C42 1.386(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.414(3) . ?
C9 C10 1.368(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.483(3) . ?
C12 C13 1.388(3) . ?
C12 C17 1.394(3) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.486(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.377(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C22 C29 1.382(3) . ?
C22 C23 1.490(3) . ?
C23 C28 1.376(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.372(3) . ?
C25 C26 1.366(4) . ?
C26 C27 1.360(4) . ?
C27 C28 1.373(3) . ?
C29 C30 1.407(3) . ?
C30 C31 1.367(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.415(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.478(3) . ?
C33 C34 1.377(3) . ?
C33 C38 1.391(3) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.485(3) . ?
C39 C40 1.407(3) . ?
C40 C41 1.368(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.406(3) . ?
C41 H41 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
C18 N1 C21 107.21(17) . . ?
C18 N1 B1 129.21(16) . . ?
C21 N1 B1 123.58(16) . . ?
C32 N2 C29 107.38(16) . . ?
C32 N2 B1 129.22(17) . . ?
C29 N2 B1 123.27(17) . . ?
C11 N3 C8 108.19(19) . . ?
C11 N3 H3 125.9 . . ?
C8 N3 H3 125.9 . . ?
C39 N4 C42 108.37(18) . . ?
C39 N4 H42 125.8 . . ?
C42 N4 H42 125.8 . . ?
F1 C1 C2 117.8(2) . . ?
F1 C1 C6 119.7(2) . . ?
C2 C1 C6 122.5(2) . . ?
F2 C2 C1 120.8(3) . . ?
F2 C2 C3 120.2(2) . . ?
C1 C2 C3 119.0(3) . . ?
F3 C3 C4 120.2(3) . . ?
F3 C3 C2 119.3(3) . . ?
C4 C3 C2 120.5(2) . . ?
F4 C4 C3 120.1(3) . . ?
F4 C4 C5 120.6(3) . . ?
C3 C4 C5 119.3(3) . . ?
F5 C5 C4 118.0(2) . . ?
F5 C5 C6 119.4(2) . . ?
C4 C5 C6 122.5(3) . . ?
C5 C6 C1 116.2(2) . . ?
C5 C6 C7 121.6(2) . . ?
C1 C6 C7 122.2(2) . . ?
C42 C7 C8 125.0(2) . . ?
C42 C7 C6 118.04(19) . . ?
C8 C7 C6 116.9(2) . . ?
N3 C8 C7 123.1(2) . . ?
N3 C8 C9 107.9(2) . . ?
C7 C8 C9 129.0(2) . . ?
C10 C9 C8 107.2(2) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 C11 107.4(2) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
N3 C11 C10 109.3(2) . . ?
N3 C11 C12 120.9(2) . . ?
C10 C11 C12 129.8(2) . . ?
C13 C12 C17 119.1(2) . . ?
C13 C12 C11 120.6(2) . . ?
C17 C12 C11 120.31(19) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 119.93(19) . . ?
C16 C17 C18 120.4(2) . . ?
C12 C17 C18 119.29(19) . . ?
N1 C18 C19 109.48(18) . . ?
N1 C18 C17 125.69(19) . . ?
C19 C18 C17 124.8(2) . . ?
C20 C19 C18 107.6(2) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
C19 C20 C21 107.0(2) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 H20 126.5 . . ?
N1 C21 C20 108.64(17) . . ?
N1 C21 C22 119.90(19) . . ?
C20 C21 C22 130.40(19) . . ?
C29 C22 C21 121.98(18) . . ?
C29 C22 C23 119.63(18) . . ?
C21 C22 C23 118.09(19) . . ?
C28 C23 C24 116.28(19) . . ?
C28 C23 C22 121.9(2) . . ?
C24 C23 C22 121.81(19) . . ?
F6 C24 C25 118.1(2) . . ?
F6 C24 C23 119.32(18) . . ?
C25 C24 C23 122.6(2) . . ?
F7 C25 C26 119.9(2) . . ?
F7 C25 C24 120.6(2) . . ?
C26 C25 C24 119.5(2) . . ?
F8 C26 C27 120.0(2) . . ?
F8 C26 C25 120.5(3) . . ?
C27 C26 C25 119.4(2) . . ?
F9 C27 C26 119.5(2) . . ?
F9 C27 C28 120.1(2) . . ?
C26 C27 C28 120.3(2) . . ?
F10 C28 C27 118.4(2) . . ?
F10 C28 C23 119.80(19) . . ?
C27 C28 C23 121.8(2) . . ?
C22 C29 N2 120.15(17) . . ?
C22 C29 C30 130.84(19) . . ?
N2 C29 C30 108.38(19) . . ?
C31 C30 C29 107.24(19) . . ?
C31 C30 H30 126.4 . . ?
C29 C30 H30 126.4 . . ?
C30 C31 C32 107.6(2) . . ?
C30 C31 H31 126.2 . . ?
C32 C31 H31 126.2 . . ?
N2 C32 C31 109.38(19) . . ?
N2 C32 C33 123.75(18) . . ?
C31 C32 C33 126.8(2) . . ?
C34 C33 C38 119.5(2) . . ?
C34 C33 C32 121.5(2) . . ?
C38 C33 C32 118.82(18) . . ?
C33 C34 C35 121.1(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 119.1(2) . . ?
C37 C38 C39 120.5(2) . . ?
C33 C38 C39 120.4(2) . . ?
N4 C39 C40 109.7(2) . . ?
N4 C39 C38 121.16(19) . . ?
C40 C39 C38 129.2(2) . . ?
C41 C40 C39 107.2(2) . . ?
C41 C40 H40 126.4 . . ?
C39 C40 H40 126.4 . . ?
C40 C41 C42 107.0(2) . . ?
C40 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
C7 C42 N4 122.36(19) . . ?
C7 C42 C41 129.7(2) . . ?
N4 C42 C41 107.70(19) . . ?
F12 B1 F11 110.10(16) . . ?
F12 B1 N1 110.47(17) . . ?
F11 B1 N1 109.79(19) . . ?
F12 B1 N2 110.88(18) . . ?
F11 B1 N2 109.60(17) . . ?
N1 B1 N2 105.92(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 1.8(4) . . . . ?
C6 C1 C2 F2 -177.6(2) . . . . ?
F1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
F2 C2 C3 F3 -0.9(4) . . . . ?
C1 C2 C3 F3 -178.6(2) . . . . ?
F2 C2 C3 C4 177.0(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
F3 C3 C4 F4 0.0(4) . . . . ?
C2 C3 C4 F4 -177.8(2) . . . . ?
F3 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
F4 C4 C5 F5 -0.9(4) . . . . ?
C3 C4 C5 F5 -179.7(2) . . . . ?
F4 C4 C5 C6 178.2(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
F5 C5 C6 C1 179.1(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
F5 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
F1 C1 C6 C5 -179.1(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
F1 C1 C6 C7 0.9(3) . . . . ?
C2 C1 C6 C7 -179.7(2) . . . . ?
C5 C6 C7 C42 98.1(3) . . . . ?
C1 C6 C7 C42 -81.9(3) . . . . ?
C5 C6 C7 C8 -79.1(3) . . . . ?
C1 C6 C7 C8 101.0(3) . . . . ?
C11 N3 C8 C7 -175.6(2) . . . . ?
C11 N3 C8 C9 1.0(3) . . . . ?
C42 C7 C8 N3 2.7(4) . . . . ?
C6 C7 C8 N3 179.6(2) . . . . ?
C42 C7 C8 C9 -173.2(3) . . . . ?
C6 C7 C8 C9 3.7(4) . . . . ?
N3 C8 C9 C10 -1.5(4) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C8 N3 C11 C10 -0.2(3) . . . . ?
C8 N3 C11 C12 -179.4(2) . . . . ?
C9 C10 C11 N3 -0.7(4) . . . . ?
C9 C10 C11 C12 178.4(3) . . . . ?
N3 C11 C12 C13 -118.9(3) . . . . ?
C10 C11 C12 C13 62.1(4) . . . . ?
N3 C11 C12 C17 59.9(3) . . . . ?
C10 C11 C12 C17 -119.2(3) . . . . ?
C17 C12 C13 C14 -1.9(4) . . . . ?
C11 C12 C13 C14 176.9(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C15 C16 C17 C18 171.9(2) . . . . ?
C13 C12 C17 C16 2.5(3) . . . . ?
C11 C12 C17 C16 -176.3(2) . . . . ?
C13 C12 C17 C18 -170.5(2) . . . . ?
C11 C12 C17 C18 10.7(3) . . . . ?
C21 N1 C18 C19 -0.2(3) . . . . ?
B1 N1 C18 C19 179.5(2) . . . . ?
C21 N1 C18 C17 178.7(2) . . . . ?
B1 N1 C18 C17 -1.7(4) . . . . ?
C16 C17 C18 N1 82.8(3) . . . . ?
C12 C17 C18 N1 -104.1(3) . . . . ?
C16 C17 C18 C19 -98.5(3) . . . . ?
C12 C17 C18 C19 74.5(3) . . . . ?
N1 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C19 C20 -179.6(2) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C18 N1 C21 C20 1.1(3) . . . . ?
B1 N1 C21 C20 -178.6(2) . . . . ?
C18 N1 C21 C22 -168.3(2) . . . . ?
B1 N1 C21 C22 12.0(3) . . . . ?
C19 C20 C21 N1 -1.6(3) . . . . ?
C19 C20 C21 C22 166.4(3) . . . . ?
N1 C21 C22 C29 4.0(3) . . . . ?
C20 C21 C22 C29 -162.8(2) . . . . ?
N1 C21 C22 C23 177.74(19) . . . . ?
C20 C21 C22 C23 11.0(4) . . . . ?
C29 C22 C23 C28 74.1(3) . . . . ?
C21 C22 C23 C28 -99.8(3) . . . . ?
C29 C22 C23 C24 -105.7(3) . . . . ?
C21 C22 C23 C24 80.4(3) . . . . ?
C28 C23 C24 F6 -178.5(2) . . . . ?
C22 C23 C24 F6 1.3(3) . . . . ?
C28 C23 C24 C25 1.4(3) . . . . ?
C22 C23 C24 C25 -178.8(2) . . . . ?
F6 C24 C25 F7 -0.7(4) . . . . ?
C23 C24 C25 F7 179.4(2) . . . . ?
F6 C24 C25 C26 179.0(2) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
F7 C25 C26 F8 0.8(4) . . . . ?
C24 C25 C26 F8 -178.9(2) . . . . ?
F7 C25 C26 C27 179.5(2) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
F8 C26 C27 F9 0.2(3) . . . . ?
C25 C26 C27 F9 -178.5(2) . . . . ?
F8 C26 C27 C28 179.4(2) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
F9 C27 C28 F10 -1.5(3) . . . . ?
C26 C27 C28 F10 179.2(2) . . . . ?
F9 C27 C28 C23 179.1(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C24 C23 C28 F10 179.7(2) . . . . ?
C22 C23 C28 F10 -0.1(3) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
C22 C23 C28 C27 179.3(2) . . . . ?
C21 C22 C29 N2 -3.4(3) . . . . ?
C23 C22 C29 N2 -177.04(18) . . . . ?
C21 C22 C29 C30 166.4(2) . . . . ?
C23 C22 C29 C30 -7.3(4) . . . . ?
C32 N2 C29 C22 170.58(19) . . . . ?
B1 N2 C29 C22 -13.1(3) . . . . ?
C32 N2 C29 C30 -1.3(2) . . . . ?
B1 N2 C29 C30 175.00(19) . . . . ?
C22 C29 C30 C31 -169.5(2) . . . . ?
N2 C29 C30 C31 1.2(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C29 N2 C32 C31 0.9(2) . . . . ?
B1 N2 C32 C31 -175.1(2) . . . . ?
C29 N2 C32 C33 -175.50(19) . . . . ?
B1 N2 C32 C33 8.5(3) . . . . ?
C30 C31 C32 N2 -0.2(3) . . . . ?
C30 C31 C32 C33 176.1(2) . . . . ?
N2 C32 C33 C34 -88.4(3) . . . . ?
C31 C32 C33 C34 95.8(3) . . . . ?
N2 C32 C33 C38 95.1(3) . . . . ?
C31 C32 C33 C38 -80.6(3) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C32 C33 C34 C35 -176.4(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C33 1.3(4) . . . . ?
C36 C37 C38 C39 -176.7(2) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
C32 C33 C38 C37 175.6(2) . . . . ?
C34 C33 C38 C39 177.0(2) . . . . ?
C32 C33 C38 C39 -6.5(3) . . . . ?
C42 N4 C39 C40 0.2(3) . . . . ?
C42 N4 C39 C38 -178.5(2) . . . . ?
C37 C38 C39 N4 106.9(3) . . . . ?
C33 C38 C39 N4 -71.0(3) . . . . ?
C37 C38 C39 C40 -71.6(4) . . . . ?
C33 C38 C39 C40 110.4(3) . . . . ?
N4 C39 C40 C41 0.2(3) . . . . ?
C38 C39 C40 C41 178.9(3) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C8 C7 C42 N4 0.4(4) . . . . ?
C6 C7 C42 N4 -176.5(2) . . . . ?
C8 C7 C42 C41 174.5(3) . . . . ?
C6 C7 C42 C41 -2.4(4) . . . . ?
C39 N4 C42 C7 174.6(2) . . . . ?
C39 N4 C42 C41 -0.6(3) . . . . ?
C40 C41 C42 C7 -174.0(3) . . . . ?
C40 C41 C42 N4 0.8(3) . . . . ?
C18 N1 B1 F12 36.2(3) . . . . ?
C21 N1 B1 F12 -144.15(19) . . . . ?
C18 N1 B1 F11 -85.4(3) . . . . ?
C21 N1 B1 F11 94.2(2) . . . . ?
C18 N1 B1 N2 156.4(2) . . . . ?
C21 N1 B1 N2 -24.0(3) . . . . ?
C32 N2 B1 F12 -40.2(3) . . . . ?
C29 N2 B1 F12 144.42(18) . . . . ?
C32 N2 B1 F11 81.6(3) . . . . ?
C29 N2 B1 F11 -93.8(2) . . . . ?
C32 N2 B1 N1 -160.04(19) . . . . ?
C29 N2 B1 N1 24.6(3) . . . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.044



