# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cu_20230605_ys_kmxy_hst_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2366236'
loop_
_audit_author_name
_audit_author_address
HST-B
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 B F2 N2 S2'
_chemical_formula_sum            'C32 H25 B F2 N2 S2'
_chemical_formula_weight         550.47
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.5779(3)
_cell_length_b                   22.7898(6)
_cell_length_c                   10.9233(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.0340(10)
_cell_angle_gamma                90
_cell_volume                     3110.59(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7644
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.181
_cell_measurement_theta_min      3.537
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7958.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26246
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.267
_diffrn_reflns_theta_min         4.035
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4560
_reflns_number_total             5658
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+2.0165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C19(H19), C20(H20), C21(H21), C22(H22),
 C26(H26), C28(H28)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.78361(5) 0.69023(3) 0.03084(6) 0.03978(17) Uani 1 1 d . . . . .
S2 S 0.41509(5) 0.61382(3) 0.26303(7) 0.04393(18) Uani 1 1 d . . . . .
F1 F 0.89859(13) 0.57971(7) 0.58369(17) 0.0502(4) Uani 1 1 d . . . . .
F2 F 0.88595(14) 0.67434(8) 0.63851(15) 0.0532(4) Uani 1 1 d . . . . .
N1 N 0.86209(17) 0.65269(10) 0.41208(19) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.72360(17) 0.62385(10) 0.5002(2) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.9496(2) 0.69700(12) -0.0595(3) 0.0432(6) Uani 1 1 d . . . . .
H1 H 0.898383 0.703424 -0.147313 0.052 Uiso 1 1 calc R U . . .
C2 C 1.0570(3) 0.69368(14) -0.0344(3) 0.0505(7) Uani 1 1 d . . . . .
H2 H 1.080053 0.697011 -0.105706 0.061 Uiso 1 1 calc R U . . .
C3 C 1.1320(3) 0.68550(14) 0.0947(3) 0.0492(7) Uani 1 1 d . . . . .
H3 H 1.205858 0.683315 0.110419 0.059 Uiso 1 1 calc R U . . .
C4 C 1.1005(2) 0.68049(13) 0.2004(3) 0.0441(6) Uani 1 1 d . . . . .
H4 H 1.152739 0.675814 0.288262 0.053 Uiso 1 1 calc R U . . .
C5 C 0.9923(2) 0.68230(11) 0.1779(3) 0.0361(6) Uani 1 1 d . . . . .
C6 C 0.9176(2) 0.69075(12) 0.0461(3) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.9363(2) 0.67378(11) 0.2655(2) 0.0338(5) Uani 1 1 d . . . . .
C8 C 0.9565(2) 0.65928(11) 0.3989(2) 0.0357(6) Uani 1 1 d . . . . .
C9 C 0.8258(2) 0.67626(11) 0.1985(2) 0.0355(6) Uani 1 1 d . . . . .
C10 C 0.7780(2) 0.66311(11) 0.2885(2) 0.0333(5) Uani 1 1 d . . . . .
C11 C 1.0617(2) 0.65185(14) 0.5121(3) 0.0442(7) Uani 1 1 d . . . . .
H11A H 1.061651 0.673706 0.589312 0.066 Uiso 1 1 calc R U . . .
H11B H 1.118756 0.666804 0.486742 0.066 Uiso 1 1 calc R U . . .
H11C H 1.074013 0.610133 0.534729 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6722(2) 0.65532(11) 0.2691(2) 0.0345(5) Uani 1 1 d . . . . .
C13 C 0.6452(2) 0.63486(11) 0.3721(2) 0.0355(6) Uani 1 1 d . . . . .
C14 C 0.5470(2) 0.61850(12) 0.3742(3) 0.0375(6) Uani 1 1 d . . . . .
C15 C 0.5635(2) 0.59769(12) 0.5008(3) 0.0381(6) Uani 1 1 d . . . . .
C16 C 0.6747(2) 0.60196(11) 0.5779(2) 0.0366(6) Uani 1 1 d . . . . .
C17 C 0.7333(2) 0.58652(13) 0.7205(3) 0.0448(7) Uani 1 1 d . . . . .
H17A H 0.718345 0.545617 0.734898 0.067 Uiso 1 1 calc R U . . .
H17B H 0.709954 0.612293 0.775766 0.067 Uiso 1 1 calc R U . . .
H17C H 0.810384 0.591487 0.744727 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4671(2) 0.57677(12) 0.5112(3) 0.0403(6) Uani 1 1 d . . . . .
C19 C 0.4487(3) 0.55136(13) 0.6170(3) 0.0467(7) Uani 1 1 d . . . . .
H19 H 0.506342 0.545838 0.700543 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3463(3) 0.53433(14) 0.5994(3) 0.0538(8) Uani 1 1 d . . . . .
H20 H 0.333980 0.518036 0.672269 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2612(3) 0.54056(14) 0.4776(3) 0.0524(8) Uani 1 1 d . . . . .
H21 H 0.191752 0.527952 0.467527 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2768(2) 0.56504(13) 0.3705(3) 0.0481(7) Uani 1 1 d . . . . .
H22 H 0.218801 0.569417 0.286845 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3793(2) 0.58308(12) 0.3883(3) 0.0430(6) Uani 1 1 d . . . . .
C24 C 0.5848(2) 0.66667(12) 0.1367(2) 0.0352(6) Uani 1 1 d . . . . .
C25 C 0.5496(2) 0.62178(12) 0.0427(3) 0.0410(6) Uani 1 1 d . . . . .
C26 C 0.4652(2) 0.63335(14) -0.0778(3) 0.0490(7) Uani 1 1 d . . . . .
H26 H 0.440260 0.602874 -0.141917 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4166(2) 0.68751(15) -0.1071(3) 0.0520(8) Uani 1 1 d . . . . .
C28 C 0.4543(2) 0.73193(14) -0.0134(3) 0.0494(7) Uani 1 1 d . . . . .
H28 H 0.422045 0.769634 -0.033335 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5382(2) 0.72260(12) 0.1091(3) 0.0387(6) Uani 1 1 d . . . . .
C30 C 0.6018(3) 0.56223(14) 0.0695(3) 0.0604(9) Uani 1 1 d . . . . .
H30A H 0.679789 0.566872 0.107273 0.091 Uiso 1 1 calc R U . . .
H30B H 0.579772 0.540105 -0.013866 0.091 Uiso 1 1 calc R U . . .
H30C H 0.579871 0.540954 0.132678 0.091 Uiso 1 1 calc R U . . .
C31 C 0.5788(3) 0.77144(13) 0.2089(3) 0.0547(8) Uani 1 1 d . . . . .
H31A H 0.579481 0.758437 0.294778 0.082 Uiso 1 1 calc R U . . .
H31B H 0.531872 0.805654 0.177849 0.082 Uiso 1 1 calc R U . . .
H31C H 0.651592 0.782049 0.219248 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3254(3) 0.69934(19) -0.2397(4) 0.0795(12) Uani 1 1 d . . . . .
H32A H 0.314726 0.665015 -0.297517 0.119 Uiso 1 1 calc R U . . .
H32B H 0.342819 0.733520 -0.281872 0.119 Uiso 1 1 calc R U . . .
H32C H 0.259769 0.707123 -0.225281 0.119 Uiso 1 1 calc R U . . .
B1 B 0.8454(2) 0.63314(14) 0.5390(3) 0.0380(7) 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
S1 C6 1.761(3) . ?
S1 C9 1.721(2) . ?
S2 C14 1.730(3) . ?
S2 C23 1.766(3) . ?
F1 B1 1.402(3) . ?
F2 B1 1.378(3) . ?
N1 C8 1.353(3) . ?
N1 C10 1.406(3) . ?
N1 B1 1.554(4) . ?
N2 C13 1.410(3) . ?
N2 C16 1.361(3) . ?
N2 B1 1.553(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(4) . ?
C1 C6 1.390(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 C6 1.413(4) . ?
C5 C7 1.449(4) . ?
C7 C8 1.412(4) . ?
C7 C9 1.389(4) . ?
C8 C11 1.489(3) . ?
C9 C10 1.407(4) . ?
C10 C12 1.379(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(4) . ?
C12 C24 1.491(3) . ?
C13 C14 1.392(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.415(4) . ?
C15 C18 1.438(4) . ?
C16 C17 1.488(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.400(4) . ?
C18 C23 1.410(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C24 C25 1.395(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.506(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.517(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C29 C31 1.504(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C6 89.94(13) . . ?
C14 S2 C23 90.21(13) . . ?
C8 N1 C10 109.0(2) . . ?
C8 N1 B1 127.0(2) . . ?
C10 N1 B1 123.9(2) . . ?
C13 N2 B1 123.8(2) . . ?
C16 N2 C13 108.7(2) . . ?
C16 N2 B1 127.4(2) . . ?
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.6(3) . . ?
C6 C1 H1 120.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C7 132.1(2) . . ?
C6 C5 C7 109.8(2) . . ?
C1 C6 S1 124.7(2) . . ?
C1 C6 C5 121.8(3) . . ?
C5 C6 S1 113.5(2) . . ?
C8 C7 C5 140.5(2) . . ?
C9 C7 C5 112.6(2) . . ?
C9 C7 C8 106.7(2) . . ?
N1 C8 C7 109.0(2) . . ?
N1 C8 C11 122.7(2) . . ?
C7 C8 C11 128.3(2) . . ?
C7 C9 S1 114.2(2) . . ?
C7 C9 C10 108.8(2) . . ?
C10 C9 S1 136.9(2) . . ?
N1 C10 C9 106.4(2) . . ?
C12 C10 N1 122.1(2) . . ?
C12 C10 C9 131.2(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 120.4(2) . . ?
C10 C12 C24 120.8(2) . . ?
C13 C12 C24 118.7(2) . . ?
C12 C13 N2 121.7(2) . . ?
C14 C13 N2 107.0(2) . . ?
C14 C13 C12 131.2(2) . . ?
C13 C14 S2 137.7(2) . . ?
C13 C14 C15 109.0(2) . . ?
C15 C14 S2 113.3(2) . . ?
C14 C15 C16 106.6(2) . . ?
C14 C15 C18 113.1(2) . . ?
C16 C15 C18 140.2(2) . . ?
N2 C16 C15 108.8(2) . . ?
N2 C16 C17 123.2(2) . . ?
C15 C16 C17 128.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 131.6(3) . . ?
C19 C18 C23 118.1(3) . . ?
C23 C18 C15 110.3(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C18 C23 S2 113.1(2) . . ?
C22 C23 S2 124.9(2) . . ?
C22 C23 C18 122.0(3) . . ?
C25 C24 C12 120.0(2) . . ?
C25 C24 C29 120.9(2) . . ?
C29 C24 C12 119.1(2) . . ?
C24 C25 C30 121.2(2) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C30 120.4(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C32 121.3(3) . . ?
C28 C27 C32 120.1(3) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C31 120.7(2) . . ?
C28 C29 C24 118.4(3) . . ?
C28 C29 C31 120.9(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 N1 109.0(2) . . ?
F1 B1 N2 108.9(2) . . ?
F2 B1 F1 108.9(2) . . ?
F2 B1 N1 110.9(2) . . ?
F2 B1 N2 111.2(2) . . ?
N2 B1 N1 107.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C9 C10 N1 175.9(2) . . . . ?
S1 C9 C10 C12 1.6(5) . . . . ?
S2 C14 C15 C16 177.51(19) . . . . ?
S2 C14 C15 C18 0.1(3) . . . . ?
N1 C10 C12 C13 -2.0(4) . . . . ?
N1 C10 C12 C24 -179.9(2) . . . . ?
N2 C13 C14 S2 -176.0(2) . . . . ?
N2 C13 C14 C15 0.0(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C1 C6 S1 -176.8(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 C7 174.5(3) . . . . ?
C4 C5 C6 S1 178.4(2) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C7 C8 -2.6(6) . . . . ?
C4 C5 C7 C9 -176.4(3) . . . . ?
C5 C7 C8 N1 -173.5(3) . . . . ?
C5 C7 C8 C11 6.7(5) . . . . ?
C5 C7 C9 S1 -1.3(3) . . . . ?
C5 C7 C9 C10 175.5(2) . . . . ?
C6 S1 C9 C7 1.8(2) . . . . ?
C6 S1 C9 C10 -173.7(3) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C5 C7 C8 173.6(3) . . . . ?
C6 C5 C7 C9 -0.2(3) . . . . ?
C7 C5 C6 S1 1.6(3) . . . . ?
C7 C5 C6 C1 -176.7(2) . . . . ?
C7 C9 C10 N1 0.1(3) . . . . ?
C7 C9 C10 C12 -174.1(3) . . . . ?
C8 N1 C10 C9 0.2(3) . . . . ?
C8 N1 C10 C12 175.1(2) . . . . ?
C8 N1 B1 F1 -54.2(3) . . . . ?
C8 N1 B1 F2 65.7(3) . . . . ?
C8 N1 B1 N2 -172.4(2) . . . . ?
C8 C7 C9 S1 -177.21(18) . . . . ?
C8 C7 C9 C10 -0.4(3) . . . . ?
C9 S1 C6 C1 176.2(3) . . . . ?
C9 S1 C6 C5 -1.9(2) . . . . ?
C9 C7 C8 N1 0.5(3) . . . . ?
C9 C7 C8 C11 -179.3(3) . . . . ?
C9 C10 C12 C13 171.5(3) . . . . ?
C9 C10 C12 C24 -6.4(4) . . . . ?
C10 N1 C8 C7 -0.5(3) . . . . ?
C10 N1 C8 C11 179.4(2) . . . . ?
C10 N1 B1 F1 121.8(3) . . . . ?
C10 N1 B1 F2 -118.3(3) . . . . ?
C10 N1 B1 N2 3.7(3) . . . . ?
C10 C12 C13 N2 2.7(4) . . . . ?
C10 C12 C13 C14 -173.3(3) . . . . ?
C10 C12 C24 C25 89.0(3) . . . . ?
C10 C12 C24 C29 -91.7(3) . . . . ?
C12 C13 C14 S2 0.5(5) . . . . ?
C12 C13 C14 C15 176.5(3) . . . . ?
C12 C24 C25 C26 177.6(3) . . . . ?
C12 C24 C25 C30 -2.9(4) . . . . ?
C12 C24 C29 C28 -177.9(3) . . . . ?
C12 C24 C29 C31 2.8(4) . . . . ?
C13 N2 C16 C15 0.7(3) . . . . ?
C13 N2 C16 C17 -178.7(2) . . . . ?
C13 N2 B1 F1 -121.1(3) . . . . ?
C13 N2 B1 F2 118.8(3) . . . . ?
C13 N2 B1 N1 -2.9(3) . . . . ?
C13 C12 C24 C25 -88.9(3) . . . . ?
C13 C12 C24 C29 90.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C13 C14 C15 C18 -177.0(2) . . . . ?
C14 S2 C23 C18 -0.1(2) . . . . ?
C14 S2 C23 C22 -178.5(3) . . . . ?
C14 C15 C16 N2 -0.7(3) . . . . ?
C14 C15 C16 C17 178.7(3) . . . . ?
C14 C15 C18 C19 178.0(3) . . . . ?
C14 C15 C18 C23 -0.2(3) . . . . ?
C15 C18 C19 C20 -179.3(3) . . . . ?
C15 C18 C23 S2 0.2(3) . . . . ?
C15 C18 C23 C22 178.7(3) . . . . ?
C16 N2 C13 C12 -177.4(2) . . . . ?
C16 N2 C13 C14 -0.5(3) . . . . ?
C16 N2 B1 F1 55.8(3) . . . . ?
C16 N2 B1 F2 -64.3(3) . . . . ?
C16 N2 B1 N1 173.9(2) . . . . ?
C16 C15 C18 C19 2.0(6) . . . . ?
C16 C15 C18 C23 -176.3(3) . . . . ?
C18 C15 C16 N2 175.5(3) . . . . ?
C18 C15 C16 C17 -5.1(6) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C19 C18 C23 S2 -178.3(2) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 S2 178.7(2) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C23 S2 C14 C13 175.9(3) . . . . ?
C23 S2 C14 C15 0.0(2) . . . . ?
C23 C18 C19 C20 -1.2(4) . . . . ?
C24 C12 C13 N2 -179.3(2) . . . . ?
C24 C12 C13 C14 4.7(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C24 C29 C28 1.3(4) . . . . ?
C25 C24 C29 C31 -177.9(3) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C25 C26 C27 C32 179.4(3) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 C24 0.0(5) . . . . ?
C27 C28 C29 C31 179.3(3) . . . . ?
C29 C24 C25 C26 -1.7(4) . . . . ?
C29 C24 C25 C30 177.8(3) . . . . ?
C30 C25 C26 C27 -178.8(3) . . . . ?
C32 C27 C28 C29 -179.8(3) . . . . ?
B1 N1 C8 C7 176.1(2) . . . . ?
B1 N1 C8 C11 -4.1(4) . . . . ?
B1 N1 C10 C9 -176.5(2) . . . . ?
B1 N1 C10 C12 -1.6(4) . . . . ?
B1 N2 C13 C12 0.0(4) . . . . ?
B1 N2 C13 C14 176.9(2) . . . . ?
B1 N2 C16 C15 -176.5(2) . . . . ?
B1 N2 C16 C17 4.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.508 314.0 119.2 ?
2 0.000 0.500 -0.660 314.0 119.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_20240409_zh_kmxy_lil_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2366238'
loop_
_audit_author_name
_audit_author_address
LiL-B
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 B F2 N2 S4'
_chemical_formula_sum            'C36 H25 B F2 N2 S4'
_chemical_formula_weight         662.63
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.484(6)
_cell_length_b                   12.565(6)
_cell_length_c                   16.196(7)
_cell_angle_alpha                76.79(3)
_cell_angle_beta                 83.25(3)
_cell_angle_gamma                73.44(3)
_cell_volume                     1608.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      72.071
_cell_measurement_theta_min      2.801
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.3241
_exptl_absorpt_correction_T_min  0.1566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.4832.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16200
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.633
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3691
_reflns_number_total             6338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C21(H21), C32(H32), C33(H33),
 C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.14778(13) 1.02109(8) 0.39471(7) 0.0718(3) Uani 1 1 d . . . . .
B1 B 0.3200(5) 0.4848(4) 0.4340(3) 0.0613(10) Uani 1 1 d . . . . .
F1 F 0.3410(3) 0.46362(19) 0.51986(13) 0.0737(6) Uani 1 1 d . . . . .
N1 N 0.3310(4) 0.6056(3) 0.39114(18) 0.0614(7) Uani 1 1 d . . . . .
C38 C 0.2227(5) 1.1220(3) 0.3200(3) 0.0669(10) Uani 1 1 d . . . . .
S2 S 0.49219(12) 0.84630(7) 0.22994(6) 0.0642(3) Uani 1 1 d . . . . .
F2 F 0.1682(3) 0.4718(2) 0.42155(16) 0.0802(6) Uani 1 1 d . . . . .
N2 N 0.4575(4) 0.3997(2) 0.39127(18) 0.0602(7) Uani 1 1 d . . . . .
C2 C 0.1772(5) 1.2380(3) 0.3162(3) 0.0745(11) Uani 1 1 d . . . . .
H2 H 0.098003 1.269724 0.355690 0.089 Uiso 1 1 calc R U . . .
C3 C 0.2500(6) 1.3059(4) 0.2536(3) 0.0799(12) Uani 1 1 d . . . . .
H3 H 0.219039 1.384850 0.249730 0.096 Uiso 1 1 calc R U . . .
S3 S 0.78845(12) 0.29246(7) 0.21253(6) 0.0630(3) Uani 1 1 d . . . . .
C4 C 0.3689(6) 1.2586(3) 0.1960(3) 0.0733(10) Uani 1 1 d . . . . .
H4 H 0.418085 1.305987 0.153821 0.088 Uiso 1 1 calc R U . . .
S4 S 0.71496(14) -0.00502(8) 0.37326(7) 0.0736(3) Uani 1 1 d . . . . .
C5 C 0.4155(5) 1.1437(3) 0.1998(3) 0.0697(10) Uani 1 1 d . . . . .
H5 H 0.497592 1.112708 0.161102 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3414(5) 1.0734(3) 0.2609(2) 0.0622(9) Uani 1 1 d . . . . .
C7 C 0.3652(5) 0.9530(3) 0.2787(2) 0.0622(9) Uani 1 1 d . . . . .
C8 C 0.2719(5) 0.9135(3) 0.3471(2) 0.0646(9) Uani 1 1 d . . . . .
C9 C 0.2975(5) 0.7940(3) 0.3618(2) 0.0620(9) Uani 1 1 d . . . . .
C10 C 0.4144(4) 0.7478(3) 0.3015(2) 0.0583(8) Uani 1 1 d . . . . .
C11 C 0.4364(4) 0.6299(3) 0.3195(2) 0.0595(9) Uani 1 1 d . . . . .
C12 C 0.2483(5) 0.7033(3) 0.4159(2) 0.0645(9) Uani 1 1 d . . . . .
C13 C 0.1242(5) 0.7082(4) 0.4892(3) 0.0771(12) Uani 1 1 d . . . . .
H13A H 0.070844 0.647902 0.495077 0.116 Uiso 1 1 calc R U . . .
H13B H 0.042329 0.780985 0.479460 0.116 Uiso 1 1 calc R U . . .
H13C H 0.178677 0.699010 0.540797 0.116 Uiso 1 1 calc R U . . .
C14 C 0.5396(4) 0.5457(3) 0.2821(2) 0.0545(8) Uani 1 1 d . . . . .
C15 C 0.6439(4) 0.5757(3) 0.2044(2) 0.0547(8) Uani 1 1 d . . . . .
C16 C 0.8051(4) 0.5754(3) 0.2126(2) 0.0557(8) Uani 1 1 d . . . . .
C17 C 0.8757(5) 0.5467(3) 0.2978(2) 0.0704(10) Uani 1 1 d . . . . .
H17A H 0.801304 0.591151 0.335222 0.106 Uiso 1 1 calc R U . . .
H17B H 0.981499 0.563764 0.291748 0.106 Uiso 1 1 calc R U . . .
H17C H 0.890021 0.466604 0.321752 0.106 Uiso 1 1 calc R U . . .
C18 C 0.9008(5) 0.6031(3) 0.1384(2) 0.0643(10) Uani 1 1 d . . . . .
H18 H 1.010338 0.602796 0.143043 0.077 Uiso 1 1 calc R U . . .
C19 C 0.8395(5) 0.6307(3) 0.0589(2) 0.0697(11) Uani 1 1 d . . . . .
C20 C 0.9453(7) 0.6627(5) -0.0194(3) 0.0979(16) Uani 1 1 d . . . . .
H20A H 0.970571 0.732923 -0.018135 0.147 Uiso 1 1 calc R U . . .
H20B H 0.886499 0.672940 -0.069719 0.147 Uiso 1 1 calc R U . . .
H20C H 1.046887 0.602956 -0.020647 0.147 Uiso 1 1 calc R U . . .
C21 C 0.6801(6) 0.6302(3) 0.0530(2) 0.0762(12) Uani 1 1 d . . . . .
H21 H 0.637171 0.649660 -0.000966 0.091 Uiso 1 1 calc R U . . .
C22 C 0.5792(5) 0.6020(3) 0.1240(2) 0.0651(10) Uani 1 1 d . . . . .
C23 C 0.4068(6) 0.6021(5) 0.1144(3) 0.0926(14) Uani 1 1 d . . . . .
H23A H 0.384996 0.533221 0.148941 0.139 Uiso 1 1 calc R U . . .
H23B H 0.391862 0.605488 0.055272 0.139 Uiso 1 1 calc R U . . .
H23C H 0.331142 0.667463 0.132676 0.139 Uiso 1 1 calc R U . . .
C24 C 0.5510(4) 0.4325(3) 0.3174(2) 0.0599(9) Uani 1 1 d . . . . .
C25 C 0.6495(5) 0.3318(3) 0.2934(2) 0.0590(9) Uani 1 1 d . . . . .
C26 C 0.6148(5) 0.2403(3) 0.3533(2) 0.0617(9) Uani 1 1 d . . . . .
C27 C 0.4951(5) 0.2853(3) 0.4126(2) 0.0621(9) Uani 1 1 d . . . . .
C28 C 0.4153(5) 0.2214(4) 0.4866(3) 0.0737(11) Uani 1 1 d . . . . .
H28A H 0.454902 0.227051 0.538830 0.111 Uiso 1 1 calc R U . . .
H28B H 0.442100 0.142301 0.482561 0.111 Uiso 1 1 calc R U . . .
H28C H 0.296778 0.253163 0.486692 0.111 Uiso 1 1 calc R U . . .
C29 C 0.7053(5) 0.1352(3) 0.3311(2) 0.0616(9) Uani 1 1 d . . . . .
C30 C 0.8018(5) 0.1498(3) 0.2575(2) 0.0622(9) Uani 1 1 d . . . . .
C31 C 0.8876(5) 0.0468(3) 0.2310(3) 0.0665(10) Uani 1 1 d . . . . .
C32 C 0.9964(6) 0.0258(4) 0.1622(3) 0.0786(12) Uani 1 1 d . . . . .
H32 H 1.024325 0.086190 0.122852 0.094 Uiso 1 1 calc R U . . .
C33 C 1.0633(6) -0.0843(4) 0.1520(4) 0.0931(15) Uani 1 1 d . . . . .
H33 H 1.136499 -0.098606 0.104998 0.112 Uiso 1 1 calc R U . . .
C34 C 1.0245(6) -0.1744(4) 0.2098(4) 0.0914(14) Uani 1 1 d . . . . .
H34 H 1.072283 -0.248935 0.201840 0.110 Uiso 1 1 calc R U . . .
C35 C 0.9183(6) -0.1563(3) 0.2778(4) 0.0828(13) Uani 1 1 d . . . . .
H35 H 0.891766 -0.217536 0.316657 0.099 Uiso 1 1 calc R U . . .
C36 C 0.8494(5) -0.0461(3) 0.2890(3) 0.0702(10) 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
S1 C38 1.748(5) . ?
S1 C8 1.733(4) . ?
B1 F1 1.378(5) . ?
B1 N1 1.542(5) . ?
B1 F2 1.386(5) . ?
B1 N2 1.555(5) . ?
N1 C11 1.410(4) . ?
N1 C12 1.352(5) . ?
C38 C2 1.385(6) . ?
C38 C6 1.412(5) . ?
S2 C7 1.744(4) . ?
S2 C10 1.715(4) . ?
N2 C24 1.403(4) . ?
N2 C27 1.350(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.377(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.389(6) . ?
S3 C25 1.718(4) . ?
S3 C30 1.750(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(6) . ?
S4 C29 1.720(4) . ?
S4 C36 1.746(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.388(6) . ?
C6 C7 1.433(5) . ?
C7 C8 1.366(5) . ?
C8 C9 1.422(6) . ?
C9 C10 1.407(5) . ?
C9 C12 1.404(5) . ?
C10 C11 1.404(5) . ?
C11 C14 1.376(5) . ?
C12 C13 1.491(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.490(4) . ?
C14 C24 1.386(5) . ?
C15 C16 1.388(5) . ?
C15 C22 1.405(5) . ?
C16 C17 1.496(6) . ?
C16 C18 1.402(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18 0.9400 . ?
C18 C19 1.379(6) . ?
C19 C20 1.510(5) . ?
C19 C21 1.369(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21 0.9400 . ?
C21 C22 1.391(5) . ?
C22 C23 1.489(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.412(5) . ?
C25 C26 1.402(5) . ?
C26 C27 1.402(5) . ?
C26 C29 1.427(5) . ?
C27 C28 1.490(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C30 1.372(5) . ?
C30 C31 1.426(5) . ?
C31 C32 1.384(6) . ?
C31 C36 1.411(6) . ?
C32 H32 0.9400 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9400 . ?
C33 C34 1.387(7) . ?
C34 H34 0.9400 . ?
C34 C35 1.356(7) . ?
C35 H35 0.9400 . ?
C35 C36 1.386(6) . ?

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
C8 S1 C38 90.60(19) . . ?
F1 B1 N1 110.8(3) . . ?
F1 B1 F2 109.3(3) . . ?
F1 B1 N2 110.0(3) . . ?
N1 B1 N2 107.8(3) . . ?
F2 B1 N1 110.0(3) . . ?
F2 B1 N2 108.9(3) . . ?
C11 N1 B1 123.8(3) . . ?
C12 N1 B1 127.0(3) . . ?
C12 N1 C11 109.2(3) . . ?
C2 C38 S1 126.2(3) . . ?
C2 C38 C6 121.0(4) . . ?
C6 C38 S1 112.7(3) . . ?
C10 S2 C7 89.66(18) . . ?
C24 N2 B1 123.5(3) . . ?
C27 N2 B1 126.8(3) . . ?
C27 N2 C24 109.3(3) . . ?
C38 C2 H2 120.5 . . ?
C3 C2 C38 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C25 S3 C30 89.73(17) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C29 S4 C36 90.64(19) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C38 C6 C7 109.8(3) . . ?
C5 C6 C38 118.7(3) . . ?
C5 C6 C7 131.5(3) . . ?
C6 C7 S2 132.2(3) . . ?
C8 C7 S2 113.5(3) . . ?
C8 C7 C6 114.3(3) . . ?
C7 C8 S1 112.6(3) . . ?
C7 C8 C9 112.5(3) . . ?
C9 C8 S1 134.9(3) . . ?
C10 C9 C8 110.5(3) . . ?
C12 C9 C8 142.6(3) . . ?
C12 C9 C10 106.9(3) . . ?
C9 C10 S2 113.8(3) . . ?
C11 C10 S2 138.0(3) . . ?
C11 C10 C9 108.1(3) . . ?
C10 C11 N1 106.6(3) . . ?
C14 C11 N1 121.9(3) . . ?
C14 C11 C10 131.5(3) . . ?
N1 C12 C9 109.2(3) . . ?
N1 C12 C13 123.1(4) . . ?
C9 C12 C13 127.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 120.0(3) . . ?
C11 C14 C24 120.6(3) . . ?
C24 C14 C15 119.4(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C22 120.9(3) . . ?
C22 C15 C14 119.8(3) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 C18 118.1(3) . . ?
C18 C16 C17 120.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 118.9 . . ?
C19 C18 C16 122.1(4) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 120.5(4) . . ?
C21 C19 C18 118.3(3) . . ?
C21 C19 C20 121.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21 118.8 . . ?
C19 C21 C22 122.5(4) . . ?
C22 C21 H21 118.8 . . ?
C15 C22 C23 121.4(3) . . ?
C21 C22 C15 118.1(4) . . ?
C21 C22 C23 120.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 106.9(3) . . ?
C14 C24 N2 121.7(3) . . ?
C14 C24 C25 131.5(3) . . ?
C24 C25 S3 138.5(3) . . ?
C26 C25 S3 114.0(3) . . ?
C26 C25 C24 107.4(3) . . ?
C25 C26 C29 110.6(3) . . ?
C27 C26 C25 107.5(3) . . ?
C27 C26 C29 141.8(3) . . ?
N2 C27 C26 108.9(3) . . ?
N2 C27 C28 123.7(3) . . ?
C26 C27 C28 127.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 S4 134.6(3) . . ?
C30 C29 S4 112.8(3) . . ?
C30 C29 C26 112.5(3) . . ?
C29 C30 S3 113.2(3) . . ?
C29 C30 C31 114.0(3) . . ?
C31 C30 S3 132.8(3) . . ?
C32 C31 C30 131.5(4) . . ?
C32 C31 C36 118.7(4) . . ?
C36 C31 C30 109.8(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 S4 112.7(3) . . ?
C35 C36 S4 126.2(4) . . ?
C35 C36 C31 121.1(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
S1 C38 C2 C3 179.2(4) . . . . ?
S1 C38 C6 C5 -177.7(3) . . . . ?
S1 C38 C6 C7 0.8(4) . . . . ?
S1 C8 C9 C10 179.2(4) . . . . ?
S1 C8 C9 C12 -1.2(9) . . . . ?
B1 N1 C11 C10 -178.2(3) . . . . ?
B1 N1 C11 C14 -0.3(6) . . . . ?
B1 N1 C12 C9 177.8(4) . . . . ?
B1 N1 C12 C13 -2.8(6) . . . . ?
B1 N2 C24 C14 7.2(6) . . . . ?
B1 N2 C24 C25 -173.9(3) . . . . ?
B1 N2 C27 C26 174.0(4) . . . . ?
B1 N2 C27 C28 -4.5(6) . . . . ?
F1 B1 N1 C11 127.3(4) . . . . ?
F1 B1 N1 C12 -50.6(5) . . . . ?
F1 B1 N2 C24 -131.2(4) . . . . ?
F1 B1 N2 C27 55.8(5) . . . . ?
N1 B1 N2 C24 -10.2(5) . . . . ?
N1 B1 N2 C27 176.8(4) . . . . ?
N1 C11 C14 C15 177.5(3) . . . . ?
N1 C11 C14 C24 -4.2(6) . . . . ?
C38 S1 C8 C7 0.4(3) . . . . ?
C38 S1 C8 C9 -178.5(5) . . . . ?
C38 C2 C3 C4 -1.0(7) . . . . ?
C38 C6 C7 S2 179.9(3) . . . . ?
C38 C6 C7 C8 -0.6(5) . . . . ?
S2 C7 C8 S1 179.7(2) . . . . ?
S2 C7 C8 C9 -1.2(5) . . . . ?
S2 C10 C11 N1 178.4(4) . . . . ?
S2 C10 C11 C14 0.8(8) . . . . ?
F2 B1 N1 C11 -111.8(4) . . . . ?
F2 B1 N1 C12 70.3(5) . . . . ?
F2 B1 N2 C24 109.1(4) . . . . ?
F2 B1 N2 C27 -63.9(5) . . . . ?
N2 B1 N1 C11 6.8(5) . . . . ?
N2 B1 N1 C12 -171.1(4) . . . . ?
N2 C24 C25 S3 176.7(4) . . . . ?
N2 C24 C25 C26 -0.4(5) . . . . ?
C2 C38 C6 C5 1.7(6) . . . . ?
C2 C38 C6 C7 -179.8(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
S3 C25 C26 C27 -177.4(3) . . . . ?
S3 C25 C26 C29 -0.3(5) . . . . ?
S3 C30 C31 C32 3.9(8) . . . . ?
S3 C30 C31 C36 -176.9(3) . . . . ?
C4 C5 C6 C38 -2.2(6) . . . . ?
C4 C5 C6 C7 179.7(4) . . . . ?
S4 C29 C30 S3 178.3(2) . . . . ?
S4 C29 C30 C31 0.7(5) . . . . ?
C5 C6 C7 S2 -1.8(7) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C6 C38 C2 C3 -0.1(7) . . . . ?
C6 C7 C8 S1 0.1(5) . . . . ?
C6 C7 C8 C9 179.2(3) . . . . ?
C7 S2 C10 C9 -1.1(3) . . . . ?
C7 S2 C10 C11 -179.3(5) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C12 180.0(5) . . . . ?
C8 S1 C38 C2 180.0(4) . . . . ?
C8 S1 C38 C6 -0.7(3) . . . . ?
C8 C9 C10 S2 0.6(5) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C8 C9 C12 N1 -179.1(5) . . . . ?
C8 C9 C12 C13 1.6(9) . . . . ?
C9 C10 C11 N1 0.2(4) . . . . ?
C9 C10 C11 C14 -177.4(4) . . . . ?
C10 S2 C7 C6 -179.2(4) . . . . ?
C10 S2 C7 C8 1.3(3) . . . . ?
C10 C9 C12 N1 0.5(5) . . . . ?
C10 C9 C12 C13 -178.8(4) . . . . ?
C10 C11 C14 C15 -5.2(7) . . . . ?
C10 C11 C14 C24 173.1(4) . . . . ?
C11 N1 C12 C9 -0.4(5) . . . . ?
C11 N1 C12 C13 179.0(4) . . . . ?
C11 C14 C15 C16 95.0(4) . . . . ?
C11 C14 C15 C22 -86.0(5) . . . . ?
C11 C14 C24 N2 0.7(6) . . . . ?
C11 C14 C24 C25 -177.8(4) . . . . ?
C12 N1 C11 C10 0.1(4) . . . . ?
C12 N1 C11 C14 178.0(4) . . . . ?
C12 C9 C10 S2 -179.1(3) . . . . ?
C12 C9 C10 C11 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C14 C15 C16 C18 179.5(3) . . . . ?
C14 C15 C22 C21 179.7(3) . . . . ?
C14 C15 C22 C23 0.7(5) . . . . ?
C14 C24 C25 S3 -4.6(8) . . . . ?
C14 C24 C25 C26 178.3(4) . . . . ?
C15 C14 C24 N2 179.0(3) . . . . ?
C15 C14 C24 C25 0.5(7) . . . . ?
C15 C16 C18 C19 0.3(5) . . . . ?
C16 C15 C22 C21 -1.4(5) . . . . ?
C16 C15 C22 C23 179.7(4) . . . . ?
C16 C18 C19 C20 178.5(4) . . . . ?
C16 C18 C19 C21 -0.3(6) . . . . ?
C17 C16 C18 C19 -179.5(3) . . . . ?
C18 C19 C21 C22 -0.6(6) . . . . ?
C19 C21 C22 C15 1.4(6) . . . . ?
C19 C21 C22 C23 -179.6(4) . . . . ?
C20 C19 C21 C22 -179.4(4) . . . . ?
C22 C15 C16 C17 -179.6(3) . . . . ?
C22 C15 C16 C18 0.5(5) . . . . ?
C24 N2 C27 C26 0.1(5) . . . . ?
C24 N2 C27 C28 -178.3(4) . . . . ?
C24 C14 C15 C16 -83.3(5) . . . . ?
C24 C14 C15 C22 95.7(4) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C24 C25 C26 C29 177.6(3) . . . . ?
C25 S3 C30 C29 -0.7(3) . . . . ?
C25 S3 C30 C31 176.3(4) . . . . ?
C25 C26 C27 N2 -0.4(5) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C25 C26 C29 S4 -177.2(3) . . . . ?
C25 C26 C29 C30 -0.3(5) . . . . ?
C26 C29 C30 S3 0.7(5) . . . . ?
C26 C29 C30 C31 -176.9(4) . . . . ?
C27 N2 C24 C14 -178.7(4) . . . . ?
C27 N2 C24 C25 0.2(5) . . . . ?
C27 C26 C29 S4 -1.7(9) . . . . ?
C27 C26 C29 C30 175.2(5) . . . . ?
C29 S4 C36 C31 1.1(3) . . . . ?
C29 S4 C36 C35 179.7(4) . . . . ?
C29 C26 C27 N2 -176.0(5) . . . . ?
C29 C26 C27 C28 2.4(9) . . . . ?
C29 C30 C31 C32 -179.1(5) . . . . ?
C29 C30 C31 C36 0.1(5) . . . . ?
C30 S3 C25 C24 -176.4(5) . . . . ?
C30 S3 C25 C26 0.5(3) . . . . ?
C30 C31 C32 C33 179.5(5) . . . . ?
C30 C31 C36 S4 -0.9(5) . . . . ?
C30 C31 C36 C35 -179.6(4) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C31 C36 S4 178.4(3) . . . . ?
C32 C31 C36 C35 -0.3(7) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 S4 -178.3(4) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C36 S4 C29 C26 175.9(4) . . . . ?
C36 S4 C29 C30 -1.0(3) . . . . ?
C36 C31 C32 C33 0.4(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 157.4 40.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_km_ll3
_database_code_depnum_ccdc_archive 'CCDC 2366240'
loop_
_audit_author_name
_audit_author_address
LL-C
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 B Br4 F2 N2 O'
_chemical_formula_sum            'C30 H21 B Br4 F2 N2 O'
_chemical_formula_weight         793.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.3963(6)
_cell_length_b                   20.6772(7)
_cell_length_c                   10.5068(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.782
_cell_measurement_theta_min      3.155
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.7276.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32466
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                5382
_reflns_number_total             6525
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.497
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.067(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_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
B1 B 0.9987(5) 0.7438(3) 0.5020(8) 0.0225(13) Uani 1 1 d . . . . .
Br1 Br 0.67452(4) 0.89692(3) 0.38362(8) 0.03813(18) Uani 1 1 d . . . . .
Br2 Br 0.79376(5) 1.01202(3) 0.59091(8) 0.04261(19) Uani 1 1 d . . . . .
Br3 Br 0.65283(5) 0.60613(3) 0.60012(9) 0.04077(19) Uani 1 1 d . . . . .
Br4 Br 0.95013(5) 0.49172(3) 0.40518(8) 0.0473(2) Uani 1 1 d . . . . .
C1 C 0.9523(4) 0.6294(2) 0.5827(7) 0.0243(12) Uani 1 1 d . . . . .
C2 C 1.0589(4) 0.6092(3) 0.5992(8) 0.0301(13) Uani 1 1 d . . . . .
H2A H 1.093244 0.611221 0.516912 0.045 Uiso 1 1 calc R U . . .
H2B H 1.061344 0.564826 0.631841 0.045 Uiso 1 1 calc R U . . .
H2C H 1.091878 0.638311 0.659580 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8657(4) 0.5923(2) 0.6053(8) 0.0269(13) Uani 1 1 d . . . . .
C4 C 0.8612(4) 0.5235(3) 0.6445(6) 0.0260(14) Uani 1 1 d . . . . .
C5 C 0.8958(5) 0.4735(3) 0.5682(7) 0.0333(16) Uani 1 1 d . . . . .
C6 C 0.8906(5) 0.4099(3) 0.6035(10) 0.0424(18) Uani 1 1 d . . . . .
H6 H 0.915965 0.376956 0.549418 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8473(5) 0.3943(3) 0.7203(9) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.844895 0.350420 0.747192 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8083(5) 0.4418(3) 0.7966(8) 0.0447(19) Uani 1 1 d . . . . .
H8 H 0.776082 0.430874 0.874207 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8165(5) 0.5066(3) 0.7592(8) 0.0359(16) Uani 1 1 d . . . . .
H9 H 0.791020 0.539526 0.813162 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7856(4) 0.6322(2) 0.5812(7) 0.0241(12) Uani 1 1 d . . . . .
C11 C 0.8218(4) 0.6937(3) 0.5403(6) 0.0228(13) Uani 1 1 d . . . . .
C12 C 0.7744(4) 0.7505(3) 0.5005(7) 0.0227(12) Uani 1 1 d . . . . .
C13 C 0.8301(4) 0.8043(3) 0.4650(6) 0.0221(12) Uani 1 1 d . . . . .
C14 C 0.8028(4) 0.8671(3) 0.4231(6) 0.0250(14) Uani 1 1 d . . . . .
C15 C 0.8884(4) 0.9040(2) 0.4045(7) 0.0245(13) Uani 1 1 d . . . . .
C16 C 0.8982(4) 0.9718(3) 0.3641(6) 0.0262(13) Uani 1 1 d . . . . .
C17 C 0.8618(5) 1.0242(3) 0.4344(7) 0.0296(15) Uani 1 1 d . . . . .
C18 C 0.8747(5) 1.0874(3) 0.3924(9) 0.0393(17) Uani 1 1 d . . . . .
H18 H 0.847201 1.122266 0.439581 0.047 Uiso 1 1 calc R U . . .
C19 C 0.9269(5) 1.0992(3) 0.2834(8) 0.0412(18) Uani 1 1 d . . . . .
H19 H 0.936718 1.142445 0.255454 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9653(5) 1.0485(3) 0.2136(8) 0.0400(17) Uani 1 1 d . . . . .
H20 H 1.002516 1.056949 0.138503 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9498(4) 0.9855(3) 0.2527(7) 0.0326(15) Uani 1 1 d . . . . .
H21 H 0.974873 0.950970 0.202431 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9695(4) 0.8618(3) 0.4318(6) 0.0225(13) Uani 1 1 d . . . . .
C23 C 1.0790(4) 0.8768(3) 0.4194(6) 0.0265(14) Uani 1 1 d . . . . .
H23A H 1.103318 0.861197 0.336982 0.040 Uiso 1 1 calc R U . . .
H23B H 1.115785 0.855325 0.488023 0.040 Uiso 1 1 calc R U . . .
H23C H 1.089114 0.923655 0.425092 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6640(4) 0.7532(3) 0.5001(7) 0.0216(11) Uani 1 1 d . . . . .
C25 C 0.6108(4) 0.7752(3) 0.6044(8) 0.0314(14) Uani 1 1 d . . . . .
H25 H 0.645963 0.790492 0.676958 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5082(5) 0.7755(3) 0.6053(8) 0.0363(15) Uani 1 1 d . . . . .
H26 H 0.472766 0.789964 0.678206 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4568(4) 0.7542(3) 0.4978(8) 0.0286(13) Uani 1 1 d . . . . .
C28 C 0.5081(4) 0.7323(3) 0.3936(7) 0.0299(13) Uani 1 1 d . . . . .
H28 H 0.472629 0.717559 0.320857 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6118(4) 0.7315(3) 0.3939(7) 0.0277(13) Uani 1 1 d . . . . .
H29 H 0.647044 0.716072 0.321517 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2975(5) 0.7331(4) 0.4018(11) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.316538 0.757160 0.325145 0.092 Uiso 1 1 calc R U . . .
H30B H 0.226370 0.739823 0.419051 0.092 Uiso 1 1 calc R U . . .
H30C H 0.310331 0.686959 0.388788 0.092 Uiso 1 1 calc R U . . .
F1 F 1.0528(2) 0.72409(15) 0.3963(4) 0.0317(8) Uani 1 1 d . . . . .
F2 F 1.0647(2) 0.75821(14) 0.6009(4) 0.0331(8) Uani 1 1 d . . . . .
N1 N 0.9265(3) 0.6891(2) 0.5430(5) 0.0237(11) Uani 1 1 d . . . . .
N2 N 0.9349(3) 0.8039(2) 0.4683(5) 0.0221(11) Uani 1 1 d . . . . .
O1 O 0.3545(3) 0.7556(2) 0.5068(7) 0.0452(12) 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
B1 F1 1.388(8) . ?
B1 F2 1.397(8) . ?
B1 N1 1.550(8) . ?
B1 N2 1.548(7) . ?
Br1 C14 1.872(6) . ?
Br2 C17 1.897(7) . ?
Br3 C10 1.869(5) . ?
Br4 C5 1.899(7) . ?
C1 C2 1.498(7) . ?
C1 C3 1.411(7) . ?
C1 N1 1.347(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.482(7) . ?
C3 C10 1.376(8) . ?
C4 C5 1.389(9) . ?
C4 C9 1.391(10) . ?
C5 C6 1.368(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(7) . ?
C11 C12 1.400(8) . ?
C11 N1 1.406(7) . ?
C12 C13 1.390(8) . ?
C12 C24 1.480(7) . ?
C13 C14 1.419(8) . ?
C13 N2 1.404(7) . ?
C14 C15 1.391(8) . ?
C15 C16 1.471(7) . ?
C15 C22 1.422(8) . ?
C16 C17 1.398(9) . ?
C16 C21 1.389(9) . ?
C17 C18 1.389(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.504(8) . ?
C22 N2 1.341(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(10) . ?
C24 C29 1.392(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(10) . ?
C27 C28 1.370(10) . ?
C27 O1 1.374(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 O1 1.420(11) . ?

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
F1 B1 F2 109.1(5) . . ?
F1 B1 N1 109.5(5) . . ?
F1 B1 N2 110.0(5) . . ?
F2 B1 N1 110.1(6) . . ?
F2 B1 N2 110.4(5) . . ?
N2 B1 N1 107.8(4) . . ?
C3 C1 C2 127.8(5) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 C3 109.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 127.0(5) . . ?
C10 C3 C1 106.6(5) . . ?
C10 C3 C4 126.4(5) . . ?
C5 C4 C3 122.8(6) . . ?
C5 C4 C9 117.1(5) . . ?
C9 C4 C3 120.0(6) . . ?
C4 C5 Br4 120.0(4) . . ?
C6 C5 Br4 117.1(6) . . ?
C6 C5 C4 122.9(7) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(7) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 121.2(7) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C3 C10 Br3 123.4(4) . . ?
C3 C10 C11 108.9(5) . . ?
C11 C10 Br3 127.8(4) . . ?
C12 C11 C10 133.1(5) . . ?
C12 C11 N1 121.0(5) . . ?
N1 C11 C10 105.8(4) . . ?
C11 C12 C24 119.0(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 C24 120.4(5) . . ?
C12 C13 C14 132.6(5) . . ?
C12 C13 N2 121.6(5) . . ?
N2 C13 C14 105.8(5) . . ?
C13 C14 Br1 127.4(4) . . ?
C15 C14 Br1 123.1(4) . . ?
C15 C14 C13 109.4(5) . . ?
C14 C15 C16 129.5(5) . . ?
C14 C15 C22 105.4(5) . . ?
C22 C15 C16 125.1(5) . . ?
C17 C16 C15 123.8(6) . . ?
C21 C16 C15 118.8(6) . . ?
C21 C16 C17 117.4(5) . . ?
C16 C17 Br2 121.5(4) . . ?
C18 C17 Br2 117.4(5) . . ?
C18 C17 C16 121.2(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(7) . . ?
C20 C21 H21 119.4 . . ?
C15 C22 C23 126.9(5) . . ?
N2 C22 C15 109.9(5) . . ?
N2 C22 C23 123.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C12 121.6(6) . . ?
C25 C24 C29 118.8(5) . . ?
C29 C24 C12 119.6(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 O1 124.2(7) . . ?
O1 C27 C26 115.5(7) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(7) . . ?
C28 C29 H29 120.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
C1 N1 B1 126.5(5) . . ?
C1 N1 C11 108.9(4) . . ?
C11 N1 B1 124.5(5) . . ?
C13 N2 B1 124.2(4) . . ?
C22 N2 B1 126.2(5) . . ?
C22 N2 C13 109.5(5) . . ?
C27 O1 C30 118.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C14 C15 C16 6.0(11) . . . . ?
Br1 C14 C15 C22 -173.5(5) . . . . ?
Br2 C17 C18 C19 177.2(5) . . . . ?
Br3 C10 C11 C12 -1.7(12) . . . . ?
Br3 C10 C11 N1 179.5(5) . . . . ?
Br4 C5 C6 C7 -177.4(5) . . . . ?
C1 C3 C4 C5 -64.2(11) . . . . ?
C1 C3 C4 C9 119.1(8) . . . . ?
C1 C3 C10 Br3 -178.9(5) . . . . ?
C1 C3 C10 C11 1.5(9) . . . . ?
C2 C1 C3 C4 -3.4(13) . . . . ?
C2 C1 C3 C10 177.9(7) . . . . ?
C2 C1 N1 B1 3.5(10) . . . . ?
C2 C1 N1 C11 -178.4(6) . . . . ?
C3 C1 N1 B1 -177.0(7) . . . . ?
C3 C1 N1 C11 1.0(8) . . . . ?
C3 C4 C5 Br4 -0.8(8) . . . . ?
C3 C4 C5 C6 -179.1(6) . . . . ?
C3 C4 C9 C8 177.9(6) . . . . ?
C3 C10 C11 C12 177.9(7) . . . . ?
C3 C10 C11 N1 -0.9(8) . . . . ?
C4 C3 C10 Br3 2.3(12) . . . . ?
C4 C3 C10 C11 -177.3(7) . . . . ?
C4 C5 C6 C7 1.0(10) . . . . ?
C5 C4 C9 C8 1.0(9) . . . . ?
C5 C6 C7 C8 1.8(11) . . . . ?
C6 C7 C8 C9 -3.0(11) . . . . ?
C7 C8 C9 C4 1.6(10) . . . . ?
C9 C4 C5 Br4 176.0(5) . . . . ?
C9 C4 C5 C6 -2.3(10) . . . . ?
C10 C3 C4 C5 114.3(8) . . . . ?
C10 C3 C4 C9 -62.4(10) . . . . ?
C10 C11 C12 C13 -179.8(7) . . . . ?
C10 C11 C12 C24 1.8(12) . . . . ?
C10 C11 N1 B1 178.0(6) . . . . ?
C10 C11 N1 C1 -0.1(7) . . . . ?
C11 C12 C13 C14 -179.2(6) . . . . ?
C11 C12 C13 N2 -0.5(10) . . . . ?
C11 C12 C24 C25 91.5(8) . . . . ?
C11 C12 C24 C29 -86.8(8) . . . . ?
C12 C11 N1 B1 -0.9(9) . . . . ?
C12 C11 N1 C1 -179.0(6) . . . . ?
C12 C13 C14 Br1 -7.4(11) . . . . ?
C12 C13 C14 C15 177.6(7) . . . . ?
C12 C13 N2 B1 4.3(9) . . . . ?
C12 C13 N2 C22 -178.8(6) . . . . ?
C12 C24 C25 C26 -177.7(6) . . . . ?
C12 C24 C29 C28 178.5(5) . . . . ?
C13 C12 C24 C25 -86.9(8) . . . . ?
C13 C12 C24 C29 94.8(7) . . . . ?
C13 C14 C15 C16 -178.7(7) . . . . ?
C13 C14 C15 C22 1.9(8) . . . . ?
C14 C13 N2 B1 -176.6(6) . . . . ?
C14 C13 N2 C22 0.2(6) . . . . ?
C14 C15 C16 C17 63.1(10) . . . . ?
C14 C15 C16 C21 -119.6(8) . . . . ?
C14 C15 C22 C23 176.4(6) . . . . ?
C14 C15 C22 N2 -1.8(7) . . . . ?
C15 C16 C17 Br2 -0.8(9) . . . . ?
C15 C16 C17 C18 178.9(6) . . . . ?
C15 C16 C21 C20 -176.8(6) . . . . ?
C15 C22 N2 B1 177.7(6) . . . . ?
C15 C22 N2 C13 1.0(7) . . . . ?
C16 C15 C22 C23 -3.0(11) . . . . ?
C16 C15 C22 N2 178.8(6) . . . . ?
C16 C17 C18 C19 -2.5(10) . . . . ?
C17 C16 C21 C20 0.6(9) . . . . ?
C17 C18 C19 C20 1.2(11) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C19 C20 C21 C16 -1.9(10) . . . . ?
C21 C16 C17 Br2 -178.0(5) . . . . ?
C21 C16 C17 C18 1.6(9) . . . . ?
C22 C15 C16 C17 -117.6(7) . . . . ?
C22 C15 C16 C21 59.7(9) . . . . ?
C23 C22 N2 B1 -0.6(10) . . . . ?
C23 C22 N2 C13 -177.3(6) . . . . ?
C24 C12 C13 C14 -0.7(11) . . . . ?
C24 C12 C13 N2 178.0(6) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C25 C24 C29 C28 0.1(9) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C25 C26 C27 O1 179.6(6) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C26 C27 O1 C30 -178.5(6) . . . . ?
C27 C28 C29 C24 -0.2(9) . . . . ?
C28 C27 O1 C30 -0.1(9) . . . . ?
C29 C24 C25 C26 0.6(9) . . . . ?
F1 B1 N1 C1 62.1(8) . . . . ?
F1 B1 N1 C11 -115.7(6) . . . . ?
F1 B1 N2 C13 113.7(6) . . . . ?
F1 B1 N2 C22 -62.6(8) . . . . ?
F2 B1 N1 C1 -57.8(8) . . . . ?
F2 B1 N1 C11 124.4(6) . . . . ?
F2 B1 N2 C13 -125.9(6) . . . . ?
F2 B1 N2 C22 57.8(8) . . . . ?
N1 B1 N2 C13 -5.6(8) . . . . ?
N1 B1 N2 C22 178.1(5) . . . . ?
N1 C1 C3 C4 177.2(7) . . . . ?
N1 C1 C3 C10 -1.6(9) . . . . ?
N1 C11 C12 C13 -1.2(10) . . . . ?
N1 C11 C12 C24 -179.7(6) . . . . ?
N2 B1 N1 C1 -178.3(6) . . . . ?
N2 B1 N1 C11 3.9(9) . . . . ?
N2 C13 C14 Br1 173.8(5) . . . . ?
N2 C13 C14 C15 -1.3(7) . . . . ?
O1 C27 C28 C29 -178.8(6) . . . . ?

_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_cu_20220512_zh_km_ll1_0m
_database_code_depnum_ccdc_archive 'CCDC 2366239'
loop_
_audit_author_name
_audit_author_address
LL-A
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 B F2 N2 O S2'
_chemical_formula_sum            'C30 H21 B F2 N2 O S2'
_chemical_formula_weight         538.42
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   13.9327(4)
_cell_length_b                   36.6830(9)
_cell_length_c                   49.9694(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25539.0(12)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    3174
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      63.120
_cell_measurement_theta_min      3.506
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.7983.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            34446
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.649
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3696
_reflns_number_total             5851
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.317
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C22(H22),
 C29(H29), C25(H25), C26(H26), C28(H28)
2.b Fitted hexagon refined as free rotating group:
 C29(C24,C25,C26,C27,C28)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C)
;
_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
S1 S 0.52142(6) 0.36309(3) 0.45993(2) 0.0722(3) Uani 1 1 d . . . . .
S2 S 0.85019(6) 0.50235(3) 0.45134(2) 0.0742(3) Uani 1 1 d . . . . .
F1 F 0.62831(18) 0.46516(7) 0.55409(5) 0.0904(7) Uani 1 1 d . . . . .
F2 F 0.74579(17) 0.42283(7) 0.55819(5) 0.0877(7) Uani 1 1 d . . . . .
O1 O 0.7341(3) 0.41880(13) 0.36884(7) 0.1144(12) Uani 1 1 d . . . . .
N1 N 0.6281(2) 0.41485(8) 0.52324(6) 0.0643(7) Uani 1 1 d . . . . .
N2 N 0.75175(19) 0.46394(8) 0.52043(6) 0.0625(7) Uani 1 1 d . . . . .
C1 C 0.5674(2) 0.38940(11) 0.53326(9) 0.0713(9) Uani 1 1 d . . . . .
C2 C 0.5502(3) 0.38452(14) 0.56219(10) 0.0906(13) Uani 1 1 d . . . . .
H2A H 0.610455 0.387932 0.571977 0.136 Uiso 1 1 calc R U . . .
H2B H 0.525589 0.359893 0.565490 0.136 Uiso 1 1 calc R U . . .
H2C H 0.502981 0.402492 0.568312 0.136 Uiso 1 1 calc R U . . .
C3 C 0.5273(2) 0.37014(10) 0.51174(9) 0.0697(9) Uani 1 1 d . . . . .
C4 C 0.4622(2) 0.34045(10) 0.50732(10) 0.0761(11) Uani 1 1 d . . . . .
C5 C 0.4111(3) 0.31855(11) 0.52585(11) 0.0857(12) Uani 1 1 d . . . . .
H5 H 0.416881 0.322578 0.544564 0.103 Uiso 1 1 calc R U . . .
C6 C 0.3528(3) 0.29124(13) 0.51602(15) 0.1017(17) Uani 1 1 d . . . . .
H6 H 0.318542 0.276188 0.528181 0.122 Uiso 1 1 calc R U . . .
C7 C 0.3433(3) 0.28529(13) 0.48862(15) 0.1039(18) Uani 1 1 d . . . . .
H7 H 0.301912 0.266490 0.482471 0.125 Uiso 1 1 calc R U . . .
C8 C 0.3922(3) 0.30595(12) 0.47039(12) 0.0930(14) Uani 1 1 d . . . . .
H8 H 0.385742 0.301477 0.451751 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4517(2) 0.33368(10) 0.47973(10) 0.0770(11) Uani 1 1 d . . . . .
C10 C 0.5648(2) 0.38452(9) 0.48816(8) 0.0640(8) Uani 1 1 d . . . . .
C11 C 0.6295(2) 0.41261(9) 0.49536(7) 0.0610(8) Uani 1 1 d . . . . .
C12 C 0.6906(2) 0.43474(9) 0.48018(7) 0.0593(8) Uani 1 1 d . . . . .
C13 C 0.7496(2) 0.45997(10) 0.49247(7) 0.0603(8) Uani 1 1 d . . . . .
C14 C 0.8128(2) 0.48676(10) 0.48208(8) 0.0641(8) Uani 1 1 d . . . . .
C15 C 0.8517(2) 0.50577(10) 0.50336(8) 0.0634(8) Uani 1 1 d . . . . .
C16 C 0.8138(2) 0.49112(10) 0.52713(8) 0.0666(9) Uani 1 1 d . . . . .
C17 C 0.8328(3) 0.50197(12) 0.55528(9) 0.0822(11) Uani 1 1 d . . . . .
H17A H 0.806420 0.526334 0.558518 0.123 Uiso 1 1 calc R U . . .
H17B H 0.902247 0.502282 0.558462 0.123 Uiso 1 1 calc R U . . .
H17C H 0.802463 0.484457 0.567427 0.123 Uiso 1 1 calc R U . . .
C18 C 0.9156(2) 0.53455(10) 0.49498(9) 0.0714(10) Uani 1 1 d . . . . .
C19 C 0.9693(3) 0.56010(11) 0.51014(11) 0.0829(12) Uani 1 1 d . . . . .
H19 H 0.968768 0.559651 0.529146 0.099 Uiso 1 1 calc R U . . .
C20 C 1.0228(3) 0.58583(12) 0.49615(16) 0.1018(17) Uani 1 1 d . . . . .
H20 H 1.058252 0.603505 0.505913 0.122 Uiso 1 1 calc R U . . .
C21 C 1.0261(3) 0.58652(13) 0.46851(16) 0.1043(17) Uani 1 1 d . . . . .
H21 H 1.064621 0.604307 0.459831 0.125 Uiso 1 1 calc R U . . .
C22 C 0.9744(3) 0.56186(12) 0.45310(12) 0.0929(14) Uani 1 1 d . . . . .
H22 H 0.975693 0.562567 0.434103 0.111 Uiso 1 1 calc R U . . .
C23 C 0.9201(2) 0.53578(10) 0.46711(10) 0.0766(11) Uani 1 1 d . . . . .
C29 C 0.61892(13) 0.43661(9) 0.43404(5) 0.0870(12) Uani 1 1 d G . . . .
H29 H 0.559089 0.443720 0.441515 0.104 Uiso 1 1 calc R U . . .
C24 C 0.69715(16) 0.43017(8) 0.45065(4) 0.0636(8) Uani 1 1 d G . . . .
C25 C 0.78469(14) 0.41977(8) 0.43971(5) 0.0779(10) Uani 1 1 d G . . . .
H25 H 0.838157 0.415371 0.451057 0.093 Uiso 1 1 calc R U . . .
C26 C 0.79402(16) 0.41581(9) 0.41217(5) 0.0851(11) Uani 1 1 d G . . . .
H26 H 0.853853 0.408698 0.404692 0.102 Uiso 1 1 calc R U . . .
C27 C 0.7158(2) 0.42224(10) 0.39556(4) 0.0892(12) Uani 1 1 d G . . . .
C28 C 0.62825(17) 0.43265(10) 0.40650(5) 0.0992(14) Uani 1 1 d G . . . .
H28 H 0.574785 0.437046 0.395148 0.119 Uiso 1 1 calc R U . . .
C30 C 0.6601(6) 0.4241(3) 0.35096(13) 0.158(3) Uani 1 1 d . . . . .
H30A H 0.683386 0.419854 0.332719 0.237 Uiso 1 1 calc R U . . .
H30B H 0.636534 0.449200 0.352490 0.237 Uiso 1 1 calc R U . . .
H30C H 0.607871 0.407088 0.354957 0.237 Uiso 1 1 calc R U . . .
B1 B 0.6887(3) 0.44185(13) 0.54010(9) 0.0691(10) 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
S1 C9 1.757(4) . ?
S1 C10 1.725(4) . ?
S2 C14 1.720(4) . ?
S2 C23 1.753(4) . ?
F1 B1 1.388(5) . ?
F2 B1 1.392(5) . ?
O1 C27 1.365(4) . ?
O1 C30 1.378(8) . ?
N1 C1 1.355(5) . ?
N1 C11 1.396(5) . ?
N1 B1 1.550(5) . ?
N2 C13 1.405(5) . ?
N2 C16 1.361(4) . ?
N2 B1 1.547(5) . ?
C1 C2 1.476(6) . ?
C1 C3 1.403(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.434(5) . ?
C3 C10 1.393(6) . ?
C4 C5 1.417(6) . ?
C4 C9 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C10 C11 1.415(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.382(5) . ?
C12 C24 1.488(4) . ?
C13 C14 1.418(5) . ?
C14 C15 1.383(5) . ?
C15 C16 1.407(6) . ?
C15 C18 1.443(5) . ?
C16 C17 1.486(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.419(5) . ?
C18 C23 1.395(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(6) . ?
C29 H29 0.9500 . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 S1 C9 90.8(2) . . ?
C14 S2 C23 90.0(2) . . ?
C27 O1 C30 118.8(5) . . ?
C1 N1 C11 109.7(3) . . ?
C1 N1 B1 125.4(3) . . ?
C11 N1 B1 124.9(3) . . ?
C13 N2 B1 124.4(3) . . ?
C16 N2 C13 109.5(3) . . ?
C16 N2 B1 126.0(3) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 C3 108.2(3) . . ?
C3 C1 C2 128.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 138.8(4) . . ?
C10 C3 C1 107.9(3) . . ?
C10 C3 C4 113.2(4) . . ?
C5 C4 C3 130.3(5) . . ?
C9 C4 C3 110.5(4) . . ?
C9 C4 C5 119.2(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(6) . . ?
C9 C8 H8 120.7 . . ?
C4 C9 S1 112.7(3) . . ?
C8 C9 S1 126.1(4) . . ?
C8 C9 C4 121.2(4) . . ?
C3 C10 S1 112.8(3) . . ?
C3 C10 C11 107.4(3) . . ?
C11 C10 S1 139.7(3) . . ?
N1 C11 C10 106.7(3) . . ?
N1 C11 C12 121.0(3) . . ?
C12 C11 C10 132.2(3) . . ?
C11 C12 C24 120.6(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 C24 118.7(3) . . ?
N2 C13 C14 106.2(3) . . ?
C12 C13 N2 121.6(3) . . ?
C12 C13 C14 132.1(3) . . ?
C13 C14 S2 138.2(3) . . ?
C15 C14 S2 113.6(3) . . ?
C15 C14 C13 108.2(3) . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 C18 112.8(4) . . ?
C16 C15 C18 139.2(4) . . ?
N2 C16 C15 108.1(3) . . ?
N2 C16 C17 122.9(4) . . ?
C15 C16 C17 129.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 130.8(4) . . ?
C23 C18 C15 109.9(3) . . ?
C23 C18 C19 119.2(4) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 121.7 . . ?
C21 C22 C23 116.5(5) . . ?
C23 C22 H22 121.8 . . ?
C18 C23 S2 113.7(3) . . ?
C18 C23 C22 122.9(4) . . ?
C22 C23 S2 123.4(4) . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C24 C12 121.64(19) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 C12 118.35(19) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
O1 C27 C26 114.9(3) . . ?
O1 C27 C28 125.0(3) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 F2 109.1(3) . . ?
F1 B1 N1 109.7(3) . . ?
F1 B1 N2 110.0(3) . . ?
F2 B1 N1 110.1(3) . . ?
F2 B1 N2 110.5(3) . . ?
N2 B1 N1 107.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C10 C11 N1 -179.8(3) . . . . ?
S1 C10 C11 C12 -2.7(7) . . . . ?
S2 C14 C15 C16 178.4(2) . . . . ?
S2 C14 C15 C18 -0.1(4) . . . . ?
O1 C27 C28 C29 -177.5(4) . . . . ?
N1 C1 C3 C4 178.4(4) . . . . ?
N1 C1 C3 C10 -0.1(4) . . . . ?
N1 C11 C12 C13 -1.4(5) . . . . ?
N1 C11 C12 C24 175.2(3) . . . . ?
N2 C13 C14 S2 -177.2(3) . . . . ?
N2 C13 C14 C15 0.5(4) . . . . ?
C1 N1 C11 C10 0.9(4) . . . . ?
C1 N1 C11 C12 -176.6(3) . . . . ?
C1 N1 B1 F1 -64.1(5) . . . . ?
C1 N1 B1 F2 56.0(5) . . . . ?
C1 N1 B1 N2 176.4(3) . . . . ?
C1 C3 C4 C5 0.4(7) . . . . ?
C1 C3 C4 C9 -179.4(4) . . . . ?
C1 C3 C10 S1 179.8(2) . . . . ?
C1 C3 C10 C11 0.6(4) . . . . ?
C2 C1 C3 C4 -1.8(8) . . . . ?
C2 C1 C3 C10 179.7(4) . . . . ?
C3 C4 C5 C6 -179.6(4) . . . . ?
C3 C4 C9 S1 0.5(4) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
C3 C10 C11 N1 -0.9(4) . . . . ?
C3 C10 C11 C12 176.1(4) . . . . ?
C4 C3 C10 S1 0.9(4) . . . . ?
C4 C3 C10 C11 -178.3(3) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C5 C4 C9 S1 -179.3(3) . . . . ?
C5 C4 C9 C8 0.0(5) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 S1 179.5(3) . . . . ?
C7 C8 C9 C4 0.3(6) . . . . ?
C9 S1 C10 C3 -0.5(3) . . . . ?
C9 S1 C10 C11 178.3(4) . . . . ?
C9 C4 C5 C6 0.1(5) . . . . ?
C10 S1 C9 C4 0.0(3) . . . . ?
C10 S1 C9 C8 -179.2(3) . . . . ?
C10 C3 C4 C5 178.9(4) . . . . ?
C10 C3 C4 C9 -0.9(4) . . . . ?
C10 C11 C12 C13 -178.1(3) . . . . ?
C10 C11 C12 C24 -1.5(5) . . . . ?
C11 N1 C1 C2 179.7(4) . . . . ?
C11 N1 C1 C3 -0.5(4) . . . . ?
C11 N1 B1 F1 117.3(4) . . . . ?
C11 N1 B1 F2 -122.5(4) . . . . ?
C11 N1 B1 N2 -2.2(5) . . . . ?
C11 C12 C13 N2 1.1(5) . . . . ?
C11 C12 C13 C14 -175.7(3) . . . . ?
C11 C12 C24 C29 63.9(4) . . . . ?
C11 C12 C24 C25 -117.2(3) . . . . ?
C12 C13 C14 S2 0.0(7) . . . . ?
C12 C13 C14 C15 177.6(4) . . . . ?
C12 C24 C25 C26 -179.0(3) . . . . ?
C13 N2 C16 C15 1.1(4) . . . . ?
C13 N2 C16 C17 -179.6(3) . . . . ?
C13 N2 B1 F1 -117.6(4) . . . . ?
C13 N2 B1 F2 121.9(4) . . . . ?
C13 N2 B1 N1 1.8(5) . . . . ?
C13 C12 C24 C29 -119.4(3) . . . . ?
C13 C12 C24 C25 59.6(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C18 -178.4(3) . . . . ?
C14 S2 C23 C18 0.8(3) . . . . ?
C14 S2 C23 C22 -178.2(4) . . . . ?
C14 C15 C16 N2 -0.7(4) . . . . ?
C14 C15 C16 C17 180.0(4) . . . . ?
C14 C15 C18 C19 179.8(4) . . . . ?
C14 C15 C18 C23 0.7(4) . . . . ?
C15 C18 C19 C20 -177.8(4) . . . . ?
C15 C18 C23 S2 -1.0(4) . . . . ?
C15 C18 C23 C22 178.0(4) . . . . ?
C16 N2 C13 C12 -178.5(3) . . . . ?
C16 N2 C13 C14 -1.0(4) . . . . ?
C16 N2 B1 F1 59.0(5) . . . . ?
C16 N2 B1 F2 -61.5(5) . . . . ?
C16 N2 B1 N1 178.4(3) . . . . ?
C16 C15 C18 C19 2.0(7) . . . . ?
C16 C15 C18 C23 -177.2(4) . . . . ?
C18 C15 C16 N2 177.2(4) . . . . ?
C18 C15 C16 C17 -2.1(7) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C19 C18 C23 S2 179.7(3) . . . . ?
C19 C18 C23 C22 -1.3(6) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 S2 -180.0(3) . . . . ?
C21 C22 C23 C18 1.2(6) . . . . ?
C23 S2 C14 C13 177.2(4) . . . . ?
C23 S2 C14 C15 -0.4(3) . . . . ?
C23 C18 C19 C20 1.3(5) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 C12 C13 N2 -175.6(3) . . . . ?
C24 C12 C13 C14 7.6(6) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 O1 177.8(3) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C24 C12 178.9(3) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C30 O1 C27 C26 178.9(5) . . . . ?
C30 O1 C27 C28 -3.4(7) . . . . ?
B1 N1 C1 C2 1.0(6) . . . . ?
B1 N1 C1 C3 -179.2(3) . . . . ?
B1 N1 C11 C10 179.6(3) . . . . ?
B1 N1 C11 C12 2.2(5) . . . . ?
B1 N2 C13 C12 -1.4(5) . . . . ?
B1 N2 C13 C14 176.1(3) . . . . ?
B1 N2 C16 C15 -175.9(3) . . . . ?
B1 N2 C16 C17 3.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.958 -0.767 0.125 1956.4 536.4 ?
2 -0.522 -0.100 0.375 1956.4 539.4 ?
3 -0.495 -0.307 0.625 1956.4 536.4 ?
4 -0.632 -0.396 0.875 1956.4 539.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_20220510_zh_km_xn_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2366259'
loop_
_audit_author_name
_audit_author_address
XN-A
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 B F2 N3 S2'
_chemical_formula_sum            'C30 H18 B F2 N3 S2'
_chemical_formula_weight         533.40
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.5209(5)
_cell_length_b                   24.5517(14)
_cell_length_c                   13.7611(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.752(3)
_cell_angle_gamma                90
_cell_volume                     3095.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.341
_cell_measurement_theta_min      3.792
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.4745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.8112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21251
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.527
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                8074
_reflns_number_total             10033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.498(12)
_refine_ls_extinction_coef       0.0040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         10033
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C58A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C36, C37, C38, C39, C40, C41, C48, C49, C50, C51, C52, C53, C54, C55, C56,
 C57, C58, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C37A, C38A, C39A, C40A, C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A,
 C56A, C57A, C58A, C59A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C33A)=Sof(S3A)=Sof(C32A)=Sof(C41A)=Sof(C31A)=Sof(C36A)=Sof(C40A)=
 Sof(H40A)=Sof(N4A)=Sof(C42A)=Sof(C34A)=Sof(C37A)=Sof(H37A)=Sof(C39A)=Sof(H39A)=
 Sof(B2A)=Sof(C43A)=Sof(C54A)=Sof(C35A)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C38A)=
 Sof(H38A)=Sof(F3A)=Sof(F4A)=Sof(N5A)=Sof(C44A)=Sof(C55A)=Sof(H55A)=Sof(C59A)=
 Sof(H59A)=Sof(C46A)=Sof(S4A)=Sof(C45A)=Sof(C56A)=Sof(H56A)=Sof(C58A)=Sof(H58A)=
 Sof(C47A)=Sof(H47d)=Sof(H47e)=Sof(H47f)=Sof(C53A)=Sof(C48A)=Sof(C57A)=
 Sof(C52A)=Sof(H52A)=Sof(C49A)=Sof(H49A)=Sof(C60A)=Sof(C51A)=Sof(H51A)=
 Sof(C50A)=Sof(H50A)=Sof(N6A)=1-FVAR(1)
 Sof(S3)=Sof(S4)=Sof(F3)=Sof(F4)=Sof(N4)=Sof(N5)=Sof(N6)=Sof(C31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(H47a)=Sof(H47b)=
 Sof(H47c)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(B2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C58(H58),
 C59(H59), C40A(H40A), C37A(H37A), C39A(H39A), C38A(H38A), C55A(H55A),
 C59A(H59A), C56A(H56A), C58A(H58A), C52A(H52A), C49A(H49A), C51A(H51A),
 C50A(H50A)
5.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C24(H24a,H24b,H24c), C35(H35a,H35b,H35c), C47(H47a,H47b,
 H47c), C35A(H35d,H35e,H35f), C47A(H47d,H47e,H47f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S -0.63380(14) 0.89824(7) -0.11956(11) 0.0420(4) Uani 1 1 d . . . . .
S2 S 0.11262(14) 0.90881(6) 0.08026(11) 0.0366(3) Uani 1 1 d . . . . .
F1 F -0.2636(5) 1.10629(18) -0.1167(3) 0.0620(11) Uani 1 1 d . . . . .
F2 F -0.2962(4) 1.11035(17) 0.0412(3) 0.0563(10) Uani 1 1 d . . . . .
N1 N -0.4062(5) 1.0383(2) -0.0673(4) 0.0353(11) Uani 1 1 d . . . . .
N2 N -0.1370(5) 1.04096(18) 0.0052(4) 0.0332(10) Uani 1 1 d . . . . .
N3 N -0.2323(12) 0.6769(4) 0.0262(8) 0.094(3) Uani 1 1 d . . . . .
C1 C -0.3953(6) 0.9800(2) -0.0640(4) 0.0336(12) Uani 1 1 d . . . . .
C2 C -0.5451(6) 0.9591(3) -0.0992(4) 0.0359(13) Uani 1 1 d . . . . .
C3 C -0.6361(6) 1.0042(3) -0.1205(4) 0.0369(12) Uani 1 1 d . . . . .
C4 C -0.5502(6) 1.0522(3) -0.1011(5) 0.0404(14) Uani 1 1 d . . . . .
C5 C -0.6005(7) 1.1095(3) -0.1133(6) 0.0477(15) Uani 1 1 d . . . . .
H5A H -0.635894 1.120142 -0.055478 0.072 Uiso 1 1 calc R U . . .
H5B H -0.679744 1.113106 -0.175580 0.072 Uiso 1 1 calc R U . . .
H5C H -0.519199 1.133173 -0.116899 0.072 Uiso 1 1 calc R U . . .
C6 C -0.7877(6) 0.9888(3) -0.1582(5) 0.0420(15) Uani 1 1 d . . . . .
C7 C -0.8024(7) 0.9322(3) -0.1623(4) 0.0438(14) Uani 1 1 d . . . . .
C8 C -0.9396(8) 0.9078(3) -0.1946(5) 0.0516(17) Uani 1 1 d . . . . .
H8 H -0.949140 0.869233 -0.195356 0.062 Uiso 1 1 calc R U . . .
C9 C -1.0605(7) 0.9406(5) -0.2255(5) 0.068(3) Uani 1 1 d . . . . .
H9 H -1.153704 0.924505 -0.252448 0.082 Uiso 1 1 calc R U . . .
C10 C -1.0486(7) 0.9961(4) -0.2179(6) 0.057(2) Uani 1 1 d . . . . .
H10 H -1.134005 1.017998 -0.235568 0.068 Uiso 1 1 calc R U . . .
C11 C -0.9156(7) 1.0200(4) -0.1853(5) 0.0512(16) Uani 1 1 d . . . . .
H11 H -0.909072 1.058533 -0.180703 0.061 Uiso 1 1 calc R U . . .
C12 C -0.2654(7) 0.9534(2) -0.0231(4) 0.0283(10) Uani 1 1 d . . . . .
C13 C -0.2582(6) 0.8935(2) -0.0131(4) 0.0301(11) Uani 1 1 d . . . . .
C14 C -0.3053(7) 0.8609(3) -0.1009(5) 0.0453(15) Uani 1 1 d . . . . .
H14 H -0.341425 0.877278 -0.165415 0.054 Uiso 1 1 calc R U . . .
C15 C -0.2976(7) 0.8039(3) -0.0907(5) 0.0465(15) Uani 1 1 d . . . . .
H15 H -0.320889 0.781221 -0.148845 0.056 Uiso 1 1 calc R U . . .
C16 C -0.2548(7) 0.7806(3) 0.0072(5) 0.0452(15) Uani 1 1 d . . . . .
C17 C -0.2096(7) 0.8134(2) 0.0925(5) 0.0440(14) Uani 1 1 d . . . . .
H17 H -0.177089 0.797526 0.157773 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2129(6) 0.8699(2) 0.0807(5) 0.0361(12) Uani 1 1 d . . . . .
H18 H -0.183223 0.892488 0.138684 0.043 Uiso 1 1 calc R U . . .
C19 C -0.2431(10) 0.7221(4) 0.0204(9) 0.077(3) Uani 1 1 d . . . . .
C20 C -0.1343(6) 0.9835(2) 0.0106(4) 0.0340(12) Uani 1 1 d . . . . .
C21 C 0.0116(6) 0.9676(2) 0.0505(4) 0.0283(10) Uani 1 1 d . . . . .
C22 C 0.0966(7) 1.0148(2) 0.0678(4) 0.0347(12) Uani 1 1 d . . . . .
C23 C 0.0006(6) 1.0596(2) 0.0367(4) 0.0367(12) Uani 1 1 d . . . . .
C24 C 0.0364(8) 1.1200(3) 0.0405(5) 0.0474(15) Uani 1 1 d . . . . .
H24A H 0.139560 1.125346 0.076019 0.071 Uiso 1 1 calc R U . . .
H24B H -0.024452 1.139364 0.076375 0.071 Uiso 1 1 calc R U . . .
H24C H 0.017139 1.134223 -0.028388 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2490(6) 1.0032(3) 0.1034(4) 0.0365(13) Uani 1 1 d . . . . .
C26 C 0.2751(6) 0.9475(3) 0.1126(4) 0.0370(13) Uani 1 1 d . . . . .
C27 C 0.4126(7) 0.9240(3) 0.1466(5) 0.0480(16) Uani 1 1 d . . . . .
H27 H 0.426743 0.885683 0.152317 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5311(7) 0.9617(4) 0.1722(6) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.627506 0.948038 0.197454 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5105(8) 1.0189(4) 0.1615(5) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.592418 1.042658 0.176651 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3706(7) 1.0401(4) 0.1288(5) 0.0519(19) Uani 1 1 d . . . . .
H30 H 0.355361 1.078314 0.123215 0.062 Uiso 1 1 calc R U . . .
B1 B -0.2766(8) 1.0759(3) -0.0352(5) 0.0394(14) Uani 1 1 d . . . . .
S3 S -0.2952(5) 0.59221(17) 0.2391(4) 0.0653(11) Uani 0.625(9) 1 d . . P A 1
S4 S 0.4527(4) 0.59710(14) 0.4419(3) 0.0552(11) Uani 0.625(9) 1 d . . P A 1
F3 F 0.1006(10) 0.3897(4) 0.2638(8) 0.082(3) Uani 0.625(9) 1 d . . P A 1
F4 F 0.0723(10) 0.3903(4) 0.4216(9) 0.082(3) Uani 0.625(9) 1 d . . P A 1
N4 N -0.0481(15) 0.4591(5) 0.3048(12) 0.064(3) Uani 0.625(9) 1 d . . P A 1
N5 N 0.2242(13) 0.4615(5) 0.3823(11) 0.057(3) Uani 0.625(9) 1 d . . P A 1
N6 N 0.0944(18) 0.8216(9) 0.3043(15) 0.068(5) Uani 0.625(9) 1 d . . P A 1
C31 C -0.0461(18) 0.5162(5) 0.3049(12) 0.048(3) Uani 0.625(9) 1 d . . P A 1
C32 C -0.1957(16) 0.5345(5) 0.2651(11) 0.053(3) Uani 0.625(9) 1 d . . P A 1
C33 C -0.283(2) 0.4849(6) 0.2466(14) 0.062(4) Uani 0.625(9) 1 d . . P A 1
C34 C -0.1857(18) 0.4390(7) 0.2730(11) 0.059(3) Uani 0.625(9) 1 d . . P A 1
C35 C -0.234(2) 0.3831(7) 0.2702(13) 0.066(4) Uani 0.625(9) 1 d . . P A 1
H35A H -0.149813 0.358728 0.278448 0.099 Uiso 0.625(9) 1 calc R U P A 1
H35B H -0.304796 0.375768 0.205184 0.099 Uiso 0.625(9) 1 calc R U P A 1
H35C H -0.279525 0.376776 0.324987 0.099 Uiso 0.625(9) 1 calc R U P A 1
C36 C -0.4369(16) 0.4973(7) 0.2112(13) 0.066(3) Uani 0.625(9) 1 d . . P A 1
C37 C -0.5553(18) 0.4626(8) 0.1860(13) 0.070(4) Uani 0.625(9) 1 d . . P A 1
H37 H -0.546051 0.424189 0.193093 0.084 Uiso 0.625(9) 1 calc R U P A 1
C38 C -0.6992(18) 0.4904(8) 0.1468(14) 0.075(4) Uani 0.625(9) 1 d . . P A 1
H38 H -0.784470 0.468661 0.124397 0.090 Uiso 0.625(9) 1 calc R U P A 1
C39 C -0.7124(19) 0.5442(8) 0.1421(16) 0.082(4) Uani 0.625(9) 1 d . . P A 1
H39 H -0.806757 0.560129 0.121124 0.099 Uiso 0.625(9) 1 calc R U P A 1
C40 C -0.5973(18) 0.5754(8) 0.1658(14) 0.078(4) Uani 0.625(9) 1 d . . P A 1
H40 H -0.608647 0.613792 0.160305 0.094 Uiso 0.625(9) 1 calc R U P A 1
C41 C -0.457(2) 0.5529(8) 0.1994(13) 0.073(4) Uani 0.625(9) 1 d . . P A 1
C42 C 0.080(2) 0.5456(6) 0.3421(14) 0.052(3) Uani 0.625(9) 1 d . . P A 1
C43 C 0.2168(16) 0.5187(4) 0.3782(11) 0.042(2) Uani 0.625(9) 1 d . . P A 1
C44 C 0.353(2) 0.5355(6) 0.4135(12) 0.056(3) Uani 0.625(9) 1 d . . P A 1
C45 C 0.4514(14) 0.4913(6) 0.4377(10) 0.050(3) Uani 0.625(9) 1 d . . P A 1
C46 C 0.3636(16) 0.4449(6) 0.4181(10) 0.059(3) Uani 0.625(9) 1 d . . P A 1
C47 C 0.3966(19) 0.3888(7) 0.4265(13) 0.086(6) Uani 0.625(9) 1 d . . P A 1
H47A H 0.494310 0.383575 0.472182 0.129 Uiso 0.625(9) 1 calc R U P A 1
H47B H 0.393649 0.374161 0.359738 0.129 Uiso 0.625(9) 1 calc R U P A 1
H47C H 0.324715 0.369835 0.453363 0.129 Uiso 0.625(9) 1 calc R U P A 1
C48 C 0.6047(19) 0.5060(5) 0.4725(11) 0.057(3) Uani 0.625(9) 1 d . . P A 1
C49 C 0.7290(16) 0.4721(7) 0.4982(9) 0.062(3) Uani 0.625(9) 1 d . . P A 1
H49 H 0.721026 0.433784 0.489195 0.075 Uiso 0.625(9) 1 calc R U P A 1
C50 C 0.858(3) 0.4961(7) 0.5358(14) 0.073(4) Uani 0.625(9) 1 d . . P A 1
H50 H 0.941438 0.473420 0.560301 0.087 Uiso 0.625(9) 1 calc R U P A 1
C51 C 0.8795(17) 0.5537(7) 0.5412(12) 0.064(3) Uani 0.625(9) 1 d . . P A 1
H51 H 0.974746 0.568811 0.563863 0.077 Uiso 0.625(9) 1 calc R U P A 1
C52 C 0.7541(18) 0.5883(7) 0.5118(10) 0.054(3) Uani 0.625(9) 1 d . . P A 1
H52 H 0.760773 0.626886 0.515586 0.065 Uiso 0.625(9) 1 calc R U P A 1
C53 C 0.6205(15) 0.5609(6) 0.4770(11) 0.055(3) Uani 0.625(9) 1 d . . P A 1
C54 C 0.0829(19) 0.6047(6) 0.3380(15) 0.052(3) Uani 0.625(9) 1 d . . P A 1
C55 C 0.041(2) 0.6304(6) 0.2437(12) 0.052(3) Uani 0.625(9) 1 d . . P A 1
H55 H 0.010158 0.610023 0.182870 0.062 Uiso 0.625(9) 1 calc R U P A 1
C56 C 0.0449(16) 0.6866(6) 0.2430(11) 0.039(3) Uani 0.625(9) 1 d . . P A 1
H56 H 0.015218 0.703821 0.178841 0.047 Uiso 0.625(9) 1 calc R U P A 1
C57 C 0.087(3) 0.7195(10) 0.3245(15) 0.056(6) Uani 0.625(9) 1 d . . P A 1
C58 C 0.138(3) 0.6911(9) 0.4152(17) 0.081(7) Uani 0.625(9) 1 d . . P A 1
H58 H 0.181976 0.710854 0.475004 0.097 Uiso 0.625(9) 1 calc R U P A 1
C59 C 0.1260(19) 0.6360(9) 0.4206(14) 0.050(4) Uani 0.625(9) 1 d . . P A 1
H59 H 0.149160 0.619184 0.485203 0.061 Uiso 0.625(9) 1 calc R U P A 1
C60 C 0.079(4) 0.7767(17) 0.316(2) 0.057(8) Uani 0.625(9) 1 d . U P A 1
B2 B 0.088(2) 0.4215(5) 0.3467(18) 0.072(5) Uani 0.625(9) 1 d . . P A 1
C33A C -0.210(3) 0.4827(18) 0.310(3) 0.098(12) Uani 0.375(9) 1 d . . P A 2
S3A S -0.2415(9) 0.5908(3) 0.2912(7) 0.0686(19) Uani 0.375(9) 1 d . . P A 2
C32A C -0.131(3) 0.5333(12) 0.325(2) 0.067(7) Uani 0.375(9) 1 d . . P A 2
C41A C -0.402(3) 0.5519(13) 0.250(3) 0.074(7) Uani 0.375(9) 1 d . . P A 2
C31A C 0.016(4) 0.5193(11) 0.355(2) 0.053(6) Uani 0.375(9) 1 d . . P A 2
C36A C -0.368(4) 0.4931(18) 0.271(3) 0.100(11) Uani 0.375(9) 1 d . . P A 2
C40A C -0.545(4) 0.5723(14) 0.229(3) 0.084(7) Uani 0.375(9) 1 d . U P A 2
H40A H -0.565908 0.609816 0.234077 0.100 Uiso 0.375(9) 1 calc R U P A 2
N4A N 0.019(2) 0.4590(9) 0.3715(17) 0.067(5) Uani 0.375(9) 1 d . . P A 2
C42A C 0.140(3) 0.5480(13) 0.385(2) 0.064(9) Uani 0.375(9) 1 d . . P A 2
C34A C -0.116(3) 0.4387(10) 0.338(2) 0.063(6) Uani 0.375(9) 1 d . . P A 2
C37A C -0.484(3) 0.4587(11) 0.2431(19) 0.067(6) Uani 0.375(9) 1 d . . P A 2
H37A H -0.471331 0.420337 0.242975 0.080 Uiso 0.375(9) 1 calc R U P A 2
C39A C -0.653(3) 0.5323(12) 0.1981(18) 0.069(5) Uani 0.375(9) 1 d . . P A 2
H39A H -0.748910 0.543999 0.163869 0.083 Uiso 0.375(9) 1 calc R U P A 2
B2A B 0.159(3) 0.4260(14) 0.418(2) 0.070(7) Uani 0.375(9) 1 d . . P A 2
C43A C 0.280(3) 0.5263(9) 0.436(2) 0.051(5) Uani 0.375(9) 1 d . . P A 2
C54A C 0.135(4) 0.6095(14) 0.381(2) 0.057(7) Uani 0.375(9) 1 d . . P A 2
C35A C -0.168(5) 0.388(3) 0.306(5) 0.15(2) Uani 0.375(9) 1 d . . P A 2
H35D H -0.190055 0.367990 0.361876 0.219 Uiso 0.375(9) 1 calc R U P A 2
H35E H -0.094882 0.367832 0.282243 0.219 Uiso 0.375(9) 1 calc R U P A 2
H35F H -0.257736 0.391366 0.250403 0.219 Uiso 0.375(9) 1 calc R U P A 2
C38A C -0.633(3) 0.4844(13) 0.212(2) 0.080(7) Uani 0.375(9) 1 d . . P A 2
H38A H -0.716265 0.461390 0.203353 0.096 Uiso 0.375(9) 1 calc R U P A 2
F3A F 0.169(3) 0.3876(9) 0.3424(19) 0.127(8) Uani 0.375(9) 1 d . . P A 2
F4A F 0.1518(17) 0.3960(5) 0.4984(14) 0.078(4) Uani 0.375(9) 1 d . . P A 2
N5A N 0.288(2) 0.4690(8) 0.4455(15) 0.058(4) Uani 0.375(9) 1 d . . P A 2
C44A C 0.419(3) 0.5472(9) 0.467(2) 0.056(5) Uani 0.375(9) 1 d . . P A 2
C55A C 0.079(4) 0.6344(14) 0.283(2) 0.062(7) Uani 0.375(9) 1 d . . P A 2
H55A H 0.068647 0.613415 0.223669 0.075 Uiso 0.375(9) 1 calc R U P A 2
C59A C 0.160(4) 0.6438(12) 0.460(2) 0.055(7) Uani 0.375(9) 1 d . . P A 2
H59A H 0.186479 0.629859 0.527295 0.066 Uiso 0.375(9) 1 calc R U P A 2
C46A C 0.4300(19) 0.4548(7) 0.4792(15) 0.040(4) Uani 0.375(9) 1 d . U P A 2
S4A S 0.5068(8) 0.6092(3) 0.4968(6) 0.0641(18) Uani 0.375(9) 1 d . . P A 2
C45A C 0.509(3) 0.5014(8) 0.4926(19) 0.052(5) Uani 0.375(9) 1 d . . P A 2
C56A C 0.041(5) 0.6890(19) 0.277(2) 0.082(13) Uani 0.375(9) 1 d . . P A 2
H56A H -0.024793 0.703212 0.217526 0.098 Uiso 0.375(9) 1 calc R U P A 2
C58A C 0.147(3) 0.7010(11) 0.4433(17) 0.037(5) Uani 0.375(9) 1 d . U P A 2
H58A H 0.174550 0.725518 0.498562 0.045 Uiso 0.375(9) 1 calc R U P A 2
C47A C 0.481(4) 0.3965(11) 0.489(2) 0.078(7) Uani 0.375(9) 1 d . . P A 2
H47D H 0.426664 0.375804 0.527405 0.117 Uiso 0.375(9) 1 calc R U P A 2
H47E H 0.585651 0.395312 0.524025 0.117 Uiso 0.375(9) 1 calc R U P A 2
H47F H 0.465097 0.380507 0.421491 0.117 Uiso 0.375(9) 1 calc R U P A 2
C53A C 0.676(3) 0.5746(10) 0.534(2) 0.063(5) Uani 0.375(9) 1 d . . P A 2
C48A C 0.669(2) 0.5186(9) 0.5301(16) 0.053(4) Uani 0.375(9) 1 d . . P A 2
C57A C 0.098(4) 0.7196(16) 0.352(2) 0.038(6) Uani 0.375(9) 1 d . U P A 2
C52A C 0.802(3) 0.6022(12) 0.563(3) 0.069(6) Uani 0.375(9) 1 d . . P A 2
H52A H 0.804110 0.640897 0.560530 0.083 Uiso 0.375(9) 1 calc R U P A 2
C49A C 0.792(4) 0.4848(13) 0.559(2) 0.069(6) Uani 0.375(9) 1 d . . P A 2
H49A H 0.785805 0.446169 0.557689 0.082 Uiso 0.375(9) 1 calc R U P A 2
C60A C 0.099(5) 0.779(2) 0.333(3) 0.039(8) Uani 0.375(9) 1 d . U P A 2
C51A C 0.933(3) 0.5704(11) 0.596(2) 0.067(5) Uani 0.375(9) 1 d . . P A 2
H51A H 1.025490 0.587329 0.622546 0.081 Uiso 0.375(9) 1 calc R U P A 2
C50A C 0.920(3) 0.5118(11) 0.588(2) 0.075(6) Uani 0.375(9) 1 d . . P A 2
H50A H 1.007421 0.490888 0.605149 0.090 Uiso 0.375(9) 1 calc R U P A 2
N6A N 0.0672(19) 0.8268(8) 0.3185(14) 0.019(3) Uani 0.375(9) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.701(7) . ?
S1 C7 1.762(6) . ?
S2 C21 1.722(5) . ?
S2 C26 1.766(6) . ?
F1 B1 1.381(8) . ?
F2 B1 1.401(9) . ?
N1 C1 1.434(8) . ?
N1 C4 1.367(8) . ?
N1 B1 1.507(9) . ?
N2 C20 1.412(8) . ?
N2 C23 1.344(8) . ?
N2 B1 1.552(9) . ?
N3 C19 1.114(12) . ?
C1 C2 1.469(8) . ?
C1 C12 1.377(8) . ?
C2 C3 1.388(9) . ?
C3 C4 1.419(9) . ?
C3 C6 1.446(9) . ?
C4 C5 1.480(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(10) . ?
C6 C11 1.400(9) . ?
C7 C8 1.396(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.478(7) . ?
C12 C20 1.416(8) . ?
C13 C14 1.416(7) . ?
C13 C18 1.373(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(10) . ?
C16 C17 1.391(9) . ?
C16 C19 1.449(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(8) . ?
C18 H18 0.9500 . ?
C20 C21 1.403(8) . ?
C21 C22 1.396(8) . ?
C22 C23 1.420(8) . ?
C22 C25 1.428(9) . ?
C23 C24 1.519(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.390(9) . ?
C25 C30 1.436(8) . ?
C26 C27 1.390(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.428(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.420(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(12) . ?
C30 H30 0.9500 . ?
S3 C32 1.689(16) . ?
S3 C41 1.773(17) . ?
S4 C44 1.770(19) . ?
S4 C53 1.777(14) . ?
F3 B2 1.41(2) . ?
F4 B2 1.33(2) . ?
N4 C31 1.403(17) . ?
N4 C34 1.36(2) . ?
N4 B2 1.57(2) . ?
N5 C43 1.407(16) . ?
N5 C46 1.348(19) . ?
N5 B2 1.59(2) . ?
N6 C60 1.13(5) . ?
C31 C32 1.45(2) . ?
C31 C42 1.37(2) . ?
C32 C33 1.458(18) . ?
C33 C34 1.44(3) . ?
C33 C36 1.44(2) . ?
C34 C35 1.44(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.38(2) . ?
C36 C41 1.38(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.49(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.33(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.30(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.40(3) . ?
C42 C43 1.43(2) . ?
C42 C54 1.45(2) . ?
C43 C44 1.32(2) . ?
C44 C45 1.41(2) . ?
C45 C46 1.40(2) . ?
C45 C48 1.45(2) . ?
C46 C47 1.41(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.41(2) . ?
C48 C53 1.356(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.34(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.43(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.43(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.40(2) . ?
C54 C55 1.40(2) . ?
C54 C59 1.34(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.35(2) . ?
C57 C58 1.40(3) . ?
C57 C60 1.41(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.36(3) . ?
C59 H59 0.9500 . ?
C33A C32A 1.44(5) . ?
C33A C36A 1.48(5) . ?
C33A C34A 1.39(4) . ?
S3A C32A 1.75(3) . ?
S3A C41A 1.76(3) . ?
C32A C31A 1.38(4) . ?
C41A C36A 1.49(5) . ?
C41A C40A 1.40(4) . ?
C31A N4A 1.50(4) . ?
C31A C42A 1.35(4) . ?
C36A C37A 1.36(4) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.41(4) . ?
N4A C34A 1.34(3) . ?
N4A B2A 1.54(4) . ?
C42A C43A 1.43(4) . ?
C42A C54A 1.51(5) . ?
C34A C35A 1.37(6) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.51(4) . ?
C39A H39A 0.9500 . ?
C39A C38A 1.20(4) . ?
B2A F3A 1.43(4) . ?
B2A F4A 1.34(4) . ?
B2A N5A 1.59(3) . ?
C43A N5A 1.41(3) . ?
C43A C44A 1.37(3) . ?
C54A C55A 1.44(4) . ?
C54A C59A 1.35(4) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C38A H38A 0.9500 . ?
N5A C46A 1.35(3) . ?
C44A S4A 1.73(2) . ?
C44A C45A 1.40(3) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.38(5) . ?
C59A H59A 0.9500 . ?
C59A C58A 1.42(4) . ?
C46A C45A 1.35(3) . ?
C46A C47A 1.51(3) . ?
S4A C53A 1.77(3) . ?
C45A C48A 1.53(3) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.27(4) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.30(3) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C53A C48A 1.38(3) . ?
C53A C52A 1.34(3) . ?
C48A C49A 1.40(4) . ?
C57A C60A 1.49(6) . ?
C52A H52A 0.9500 . ?
C52A C51A 1.44(4) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.35(5) . ?
C60A N6A 1.21(6) . ?
C51A H51A 0.9500 . ?
C51A C50A 1.45(4) . ?
C50A H50A 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
C2 S1 C7 90.3(3) . . ?
C21 S2 C26 90.2(3) . . ?
C1 N1 B1 123.7(5) . . ?
C4 N1 C1 108.5(5) . . ?
C4 N1 B1 127.7(5) . . ?
C20 N2 B1 124.9(5) . . ?
C23 N2 C20 108.7(5) . . ?
C23 N2 B1 126.3(5) . . ?
N1 C1 C2 106.5(5) . . ?
C12 C1 N1 122.4(5) . . ?
C12 C1 C2 130.8(5) . . ?
C1 C2 S1 139.1(5) . . ?
C3 C2 S1 114.3(4) . . ?
C3 C2 C1 106.6(5) . . ?
C2 C3 C4 109.2(5) . . ?
C2 C3 C6 111.9(6) . . ?
C4 C3 C6 138.9(6) . . ?
N1 C4 C3 109.2(5) . . ?
N1 C4 C5 122.7(6) . . ?
C3 C4 C5 128.1(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 110.7(6) . . ?
C7 C6 C11 117.6(6) . . ?
C11 C6 C3 131.6(7) . . ?
C6 C7 S1 112.7(5) . . ?
C6 C7 C8 121.1(6) . . ?
C8 C7 S1 126.2(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(8) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(8) . . ?
C10 C11 H11 119.4 . . ?
C1 C12 C13 121.6(5) . . ?
C1 C12 C20 120.0(5) . . ?
C20 C12 C13 118.4(5) . . ?
C14 C13 C12 119.1(6) . . ?
C18 C13 C12 120.2(5) . . ?
C18 C13 C14 120.6(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C19 120.7(7) . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 C19 118.2(7) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(6) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.4(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N3 C19 C16 176.6(12) . . ?
N2 C20 C12 120.1(5) . . ?
C21 C20 N2 107.5(5) . . ?
C21 C20 C12 132.3(5) . . ?
C20 C21 S2 139.2(5) . . ?
C22 C21 S2 113.2(4) . . ?
C22 C21 C20 107.6(5) . . ?
C21 C22 C23 107.2(5) . . ?
C21 C22 C25 112.4(5) . . ?
C23 C22 C25 140.3(6) . . ?
N2 C23 C22 109.0(5) . . ?
N2 C23 C24 122.2(5) . . ?
C22 C23 C24 128.7(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 C30 129.4(7) . . ?
C26 C25 C22 111.6(5) . . ?
C26 C25 C30 119.1(6) . . ?
C25 C26 S2 112.5(4) . . ?
C27 C26 S2 122.9(6) . . ?
C27 C26 C25 124.6(6) . . ?
C26 C27 H27 122.5 . . ?
C26 C27 C28 115.0(7) . . ?
C28 C27 H27 122.5 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(7) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.5 . . ?
C29 C30 C25 118.9(8) . . ?
C29 C30 H30 120.5 . . ?
F1 B1 F2 110.0(5) . . ?
F1 B1 N1 109.8(5) . . ?
F1 B1 N2 109.4(6) . . ?
F2 B1 N1 109.0(6) . . ?
F2 B1 N2 109.9(5) . . ?
N1 B1 N2 108.6(5) . . ?
C32 S3 C41 90.0(8) . . ?
C44 S4 C53 91.2(7) . . ?
C31 N4 B2 125.3(14) . . ?
C34 N4 C31 112.1(13) . . ?
C34 N4 B2 122.3(13) . . ?
C43 N5 B2 125.1(12) . . ?
C46 N5 C43 110.5(12) . . ?
C46 N5 B2 124.3(11) . . ?
N4 C31 C32 107.2(13) . . ?
C42 C31 N4 122.4(15) . . ?
C42 C31 C32 130.3(12) . . ?
C31 C32 S3 140.9(10) . . ?
C31 C32 C33 105.3(13) . . ?
C33 C32 S3 113.7(12) . . ?
C34 C33 C32 108.1(15) . . ?
C34 C33 C36 140.6(13) . . ?
C36 C33 C32 111.3(15) . . ?
N4 C34 C33 107.1(12) . . ?
N4 C34 C35 128.8(17) . . ?
C33 C34 C35 123.9(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 129.8(17) . . ?
C37 C36 C41 120.2(17) . . ?
C41 C36 C33 110.0(13) . . ?
C36 C37 H37 122.7 . . ?
C36 C37 C38 114.6(17) . . ?
C38 C37 H37 122.7 . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(15) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(19) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 S3 114.8(14) . . ?
C36 C41 C40 121.1(16) . . ?
C40 C41 S3 123.9(15) . . ?
C31 C42 C43 120.7(14) . . ?
C31 C42 C54 122.4(15) . . ?
C43 C42 C54 116.6(17) . . ?
N5 C43 C42 120.5(13) . . ?
C44 C43 N5 105.3(12) . . ?
C44 C43 C42 134.3(13) . . ?
C43 C44 S4 139.5(12) . . ?
C43 C44 C45 111.6(14) . . ?
C45 C44 S4 108.9(14) . . ?
C44 C45 C48 115.4(14) . . ?
C46 C45 C44 105.0(14) . . ?
C46 C45 C48 139.6(12) . . ?
N5 C46 C45 107.6(12) . . ?
N5 C46 C47 120.1(13) . . ?
C45 C46 C47 132.3(14) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C45 129.5(13) . . ?
C53 C48 C45 110.5(12) . . ?
C53 C48 C49 120.0(16) . . ?
C48 C49 H49 121.3 . . ?
C50 C49 C48 117.4(15) . . ?
C50 C49 H49 121.3 . . ?
C49 C50 H50 118.1 . . ?
C49 C50 C51 123.9(15) . . ?
C51 C50 H50 118.1 . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.6(16) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 122.5 . . ?
C53 C52 C51 115.0(14) . . ?
C53 C52 H52 122.5 . . ?
C48 C53 S4 113.8(11) . . ?
C48 C53 C52 124.8(14) . . ?
C52 C53 S4 121.2(11) . . ?
C55 C54 C42 118.8(17) . . ?
C59 C54 C42 123.1(17) . . ?
C59 C54 C55 118.1(13) . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.1(13) . . ?
C56 C55 H55 121.4 . . ?
C55 C56 H56 116.8 . . ?
C57 C56 C55 126.5(15) . . ?
C57 C56 H56 116.8 . . ?
C56 C57 C58 113.2(18) . . ?
C56 C57 C60 121.7(19) . . ?
C58 C57 C60 125(2) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.2(19) . . ?
C59 C58 H58 118.9 . . ?
C54 C59 C58 122.3(16) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 H59 118.8 . . ?
N6 C60 C57 168(4) . . ?
F3 B2 N4 105.7(16) . . ?
F3 B2 N5 110.5(12) . . ?
F4 B2 F3 111.1(11) . . ?
F4 B2 N4 111.6(13) . . ?
F4 B2 N5 111.8(17) . . ?
N4 B2 N5 105.8(10) . . ?
C32A C33A C36A 110(3) . . ?
C34A C33A C32A 111(3) . . ?
C34A C33A C36A 139(4) . . ?
C32A S3A C41A 93.1(15) . . ?
C33A C32A S3A 114(2) . . ?
C31A C32A C33A 106(3) . . ?
C31A C32A S3A 140(2) . . ?
C36A C41A S3A 110(2) . . ?
C40A C41A S3A 125(2) . . ?
C40A C41A C36A 122(3) . . ?
C32A C31A N4A 106(3) . . ?
C42A C31A C32A 134(3) . . ?
C42A C31A N4A 119(2) . . ?
C33A C36A C41A 112(3) . . ?
C37A C36A C33A 132(4) . . ?
C37A C36A C41A 116(3) . . ?
C41A C40A H40A 123.1 . . ?
C41A C40A C39A 114(3) . . ?
C39A C40A H40A 123.1 . . ?
C31A N4A B2A 125(2) . . ?
C34A N4A C31A 109(2) . . ?
C34A N4A B2A 126(2) . . ?
C31A C42A C43A 126(3) . . ?
C31A C42A C54A 120(3) . . ?
C43A C42A C54A 114(3) . . ?
N4A C34A C33A 107(3) . . ?
N4A C34A C35A 133(3) . . ?
C35A C34A C33A 118(4) . . ?
C36A C37A H37A 121.6 . . ?
C36A C37A C38A 117(3) . . ?
C38A C37A H37A 121.6 . . ?
C40A C39A H39A 117.7 . . ?
C38A C39A C40A 125(3) . . ?
C38A C39A H39A 117.7 . . ?
N4A B2A N5A 106(2) . . ?
F3A B2A N4A 105(2) . . ?
F3A B2A N5A 114(2) . . ?
F4A B2A N4A 114(2) . . ?
F4A B2A F3A 105(3) . . ?
F4A B2A N5A 112(2) . . ?
N5A C43A C42A 116(3) . . ?
C44A C43A C42A 135(2) . . ?
C44A C43A N5A 109(2) . . ?
C55A C54A C42A 117(3) . . ?
C59A C54A C42A 126(3) . . ?
C59A C54A C55A 116(3) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37A C38A H38A 118.3 . . ?
C39A C38A C37A 123(3) . . ?
C39A C38A H38A 118.3 . . ?
C43A N5A B2A 128(2) . . ?
C46A N5A B2A 123.3(19) . . ?
C46A N5A C43A 108.4(19) . . ?
C43A C44A S4A 139.9(19) . . ?
C43A C44A C45A 104(2) . . ?
C45A C44A S4A 115(2) . . ?
C54A C55A H55A 120.2 . . ?
C56A C55A C54A 120(3) . . ?
C56A C55A H55A 120.2 . . ?
C54A C59A H59A 120.2 . . ?
C54A C59A C58A 120(2) . . ?
C58A C59A H59A 120.2 . . ?
N5A C46A C45A 107.0(17) . . ?
N5A C46A C47A 123.1(19) . . ?
C45A C46A C47A 130(2) . . ?
C44A S4A C53A 89.4(12) . . ?
C44A C45A C48A 110.4(19) . . ?
C46A C45A C44A 112(2) . . ?
C46A C45A C48A 138.0(19) . . ?
C55A C56A H56A 120.9 . . ?
C57A C56A C55A 118(3) . . ?
C57A C56A H56A 120.9 . . ?
C59A C58A H58A 120.1 . . ?
C57A C58A C59A 120(3) . . ?
C57A C58A H58A 120.1 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48A C53A S4A 116(2) . . ?
C52A C53A S4A 121(2) . . ?
C52A C53A C48A 123(3) . . ?
C53A C48A C45A 108.7(19) . . ?
C53A C48A C49A 124(2) . . ?
C49A C48A C45A 128(2) . . ?
C56A C57A C58A 123(3) . . ?
C56A C57A C60A 118(3) . . ?
C58A C57A C60A 120(3) . . ?
C53A C52A H52A 121.7 . . ?
C53A C52A C51A 117(3) . . ?
C51A C52A H52A 121.7 . . ?
C48A C49A H49A 122.8 . . ?
C50A C49A C48A 114(3) . . ?
C50A C49A H49A 122.8 . . ?
N6A C60A C57A 165(4) . . ?
C52A C51A H51A 121.1 . . ?
C52A C51A C50A 118(2) . . ?
C50A C51A H51A 121.1 . . ?
C49A C50A C51A 124(2) . . ?
C49A C50A H50A 117.8 . . ?
C51A C50A H50A 117.8 . . ?

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
S1 C2 C3 C4 -179.8(4) . . . . ?
S1 C2 C3 C6 -1.6(7) . . . . ?
S1 C7 C8 C9 179.9(5) . . . . ?
S2 C21 C22 C23 177.9(4) . . . . ?
S2 C21 C22 C25 1.9(6) . . . . ?
S2 C26 C27 C28 -178.1(5) . . . . ?
N1 C1 C2 S1 179.9(5) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N1 C1 C12 C13 175.1(5) . . . . ?
N1 C1 C12 C20 -4.8(9) . . . . ?
N2 C20 C21 S2 -178.8(5) . . . . ?
N2 C20 C21 C22 -0.7(6) . . . . ?
C1 N1 C4 C3 0.0(7) . . . . ?
C1 N1 C4 C5 179.8(6) . . . . ?
C1 N1 B1 F1 117.0(6) . . . . ?
C1 N1 B1 F2 -122.4(6) . . . . ?
C1 N1 B1 N2 -2.7(8) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C6 178.7(5) . . . . ?
C1 C12 C13 C14 59.6(8) . . . . ?
C1 C12 C13 C18 -117.4(6) . . . . ?
C1 C12 C20 N2 1.8(9) . . . . ?
C1 C12 C20 C21 -176.8(6) . . . . ?
C2 S1 C7 C6 -1.2(5) . . . . ?
C2 S1 C7 C8 -179.3(6) . . . . ?
C2 C1 C12 C13 3.5(10) . . . . ?
C2 C1 C12 C20 -176.4(6) . . . . ?
C2 C3 C4 N1 -0.4(7) . . . . ?
C2 C3 C4 C5 179.9(6) . . . . ?
C2 C3 C6 C7 0.6(7) . . . . ?
C2 C3 C6 C11 177.3(7) . . . . ?
C3 C6 C7 S1 0.5(7) . . . . ?
C3 C6 C7 C8 178.8(6) . . . . ?
C3 C6 C11 C10 -178.9(7) . . . . ?
C4 N1 C1 C2 0.3(6) . . . . ?
C4 N1 C1 C12 -173.1(6) . . . . ?
C4 N1 B1 F1 -64.8(9) . . . . ?
C4 N1 B1 F2 55.8(8) . . . . ?
C4 N1 B1 N2 175.5(5) . . . . ?
C4 C3 C6 C7 178.0(7) . . . . ?
C4 C3 C6 C11 -5.3(13) . . . . ?
C6 C3 C4 N1 -177.8(7) . . . . ?
C6 C3 C4 C5 2.4(13) . . . . ?
C6 C7 C8 C9 1.9(10) . . . . ?
C7 S1 C2 C1 -178.9(7) . . . . ?
C7 S1 C2 C3 1.6(5) . . . . ?
C7 C6 C11 C10 -2.4(10) . . . . ?
C7 C8 C9 C10 -4.7(11) . . . . ?
C8 C9 C10 C11 4.0(11) . . . . ?
C9 C10 C11 C6 -0.3(11) . . . . ?
C11 C6 C7 S1 -176.6(5) . . . . ?
C11 C6 C7 C8 1.6(9) . . . . ?
C12 C1 C2 S1 -7.5(12) . . . . ?
C12 C1 C2 C3 172.1(6) . . . . ?
C12 C13 C14 C15 179.7(6) . . . . ?
C12 C13 C18 C17 177.9(6) . . . . ?
C12 C20 C21 S2 -0.1(11) . . . . ?
C12 C20 C21 C22 178.0(6) . . . . ?
C13 C12 C20 N2 -178.1(5) . . . . ?
C13 C12 C20 C21 3.3(10) . . . . ?
C13 C14 C15 C16 5.2(10) . . . . ?
C14 C13 C18 C17 1.0(9) . . . . ?
C14 C15 C16 C17 -5.0(10) . . . . ?
C14 C15 C16 C19 -178.8(7) . . . . ?
C15 C16 C17 C18 2.7(10) . . . . ?
C16 C17 C18 C13 -0.7(9) . . . . ?
C18 C13 C14 C15 -3.3(10) . . . . ?
C19 C16 C17 C18 176.7(7) . . . . ?
C20 N2 C23 C22 -2.5(6) . . . . ?
C20 N2 C23 C24 -179.8(6) . . . . ?
C20 N2 B1 F1 -120.2(6) . . . . ?
C20 N2 B1 F2 118.9(6) . . . . ?
C20 N2 B1 N1 -0.3(8) . . . . ?
C20 C12 C13 C14 -120.5(6) . . . . ?
C20 C12 C13 C18 62.5(8) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C20 C21 C22 C25 -176.8(5) . . . . ?
C21 S2 C26 C25 2.0(5) . . . . ?
C21 S2 C26 C27 180.0(5) . . . . ?
C21 C22 C23 N2 2.0(7) . . . . ?
C21 C22 C23 C24 179.2(6) . . . . ?
C21 C22 C25 C26 -0.3(7) . . . . ?
C21 C22 C25 C30 179.4(6) . . . . ?
C22 C25 C26 S2 -1.3(6) . . . . ?
C22 C25 C26 C27 -179.2(6) . . . . ?
C22 C25 C30 C29 -179.6(6) . . . . ?
C23 N2 C20 C12 -176.9(5) . . . . ?
C23 N2 C20 C21 2.0(6) . . . . ?
C23 N2 B1 F1 57.0(8) . . . . ?
C23 N2 B1 F2 -63.9(8) . . . . ?
C23 N2 B1 N1 177.0(5) . . . . ?
C23 C22 C25 C26 -174.4(7) . . . . ?
C23 C22 C25 C30 5.4(12) . . . . ?
C25 C22 C23 N2 176.2(7) . . . . ?
C25 C22 C23 C24 -6.6(12) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 S2 C21 C20 175.8(7) . . . . ?
C26 S2 C21 C22 -2.2(5) . . . . ?
C26 C25 C30 C29 0.2(9) . . . . ?
C26 C27 C28 C29 -1.5(9) . . . . ?
C27 C28 C29 C30 2.6(10) . . . . ?
C28 C29 C30 C25 -1.9(9) . . . . ?
C30 C25 C26 S2 178.9(4) . . . . ?
C30 C25 C26 C27 1.0(9) . . . . ?
B1 N1 C1 C2 178.8(5) . . . . ?
B1 N1 C1 C12 5.4(9) . . . . ?
B1 N1 C4 C3 -178.4(6) . . . . ?
B1 N1 C4 C5 1.4(10) . . . . ?
B1 N2 C20 C12 0.7(8) . . . . ?
B1 N2 C20 C21 179.6(5) . . . . ?
B1 N2 C23 C22 179.9(6) . . . . ?
B1 N2 C23 C24 2.6(9) . . . . ?
S3 C32 C33 C34 -179.2(10) . . . . ?
S3 C32 C33 C36 -0.8(17) . . . . ?
S4 C44 C45 C46 177.0(9) . . . . ?
S4 C44 C45 C48 -3.6(16) . . . . ?
N4 C31 C32 S3 179.3(15) . . . . ?
N4 C31 C32 C33 2.5(15) . . . . ?
N4 C31 C42 C43 3(2) . . . . ?
N4 C31 C42 C54 177.2(15) . . . . ?
N5 C43 C44 S4 -176.9(15) . . . . ?
N5 C43 C44 C45 1.9(16) . . . . ?
C31 N4 C34 C33 1.9(17) . . . . ?
C31 N4 C34 C35 -174.4(15) . . . . ?
C31 N4 B2 F3 -120.0(15) . . . . ?
C31 N4 B2 F4 119.1(15) . . . . ?
C31 N4 B2 N5 -3(2) . . . . ?
C31 C32 C33 C34 -1.4(16) . . . . ?
C31 C32 C33 C36 177.1(12) . . . . ?
C31 C42 C43 N5 -4(2) . . . . ?
C31 C42 C43 C44 176.7(16) . . . . ?
C31 C42 C54 C55 -60(2) . . . . ?
C31 C42 C54 C59 121(2) . . . . ?
C32 S3 C41 C36 3.6(14) . . . . ?
C32 S3 C41 C40 178.7(17) . . . . ?
C32 C31 C42 C43 179.7(14) . . . . ?
C32 C31 C42 C54 -6(3) . . . . ?
C32 C33 C34 N4 -0.3(17) . . . . ?
C32 C33 C34 C35 176.3(14) . . . . ?
C32 C33 C36 C37 -179.4(15) . . . . ?
C32 C33 C36 C41 3.3(19) . . . . ?
C33 C36 C37 C38 -176.9(16) . . . . ?
C33 C36 C41 S3 -4.5(19) . . . . ?
C33 C36 C41 C40 -179.9(16) . . . . ?
C34 N4 C31 C32 -2.8(17) . . . . ?
C34 N4 C31 C42 174.5(14) . . . . ?
C34 N4 B2 F3 66.7(18) . . . . ?
C34 N4 B2 F4 -54(2) . . . . ?
C34 N4 B2 N5 -176.1(13) . . . . ?
C34 C33 C36 C37 -2(3) . . . . ?
C34 C33 C36 C41 -179(2) . . . . ?
C36 C33 C34 N4 -178(2) . . . . ?
C36 C33 C34 C35 -1(3) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C37 C36 C41 S3 177.9(13) . . . . ?
C37 C36 C41 C40 3(3) . . . . ?
C37 C38 C39 C40 4(3) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 S3 -176.8(15) . . . . ?
C39 C40 C41 C36 -2(3) . . . . ?
C41 S3 C32 C31 -178.2(18) . . . . ?
C41 S3 C32 C33 -1.5(13) . . . . ?
C41 C36 C37 C38 0(2) . . . . ?
C42 C31 C32 S3 2(3) . . . . ?
C42 C31 C32 C33 -174.5(15) . . . . ?
C42 C43 C44 S4 2(3) . . . . ?
C42 C43 C44 C45 -178.8(15) . . . . ?
C42 C54 C55 C56 179.9(16) . . . . ?
C42 C54 C59 C58 176(2) . . . . ?
C43 N5 C46 C45 -0.4(15) . . . . ?
C43 N5 C46 C47 -178.7(14) . . . . ?
C43 N5 B2 F3 115.8(14) . . . . ?
C43 N5 B2 F4 -120.0(14) . . . . ?
C43 N5 B2 N4 2(2) . . . . ?
C43 C42 C54 C55 114.3(18) . . . . ?
C43 C42 C54 C59 -65(2) . . . . ?
C43 C44 C45 C46 -2.2(16) . . . . ?
C43 C44 C45 C48 177.2(13) . . . . ?
C44 S4 C53 C48 -2.7(12) . . . . ?
C44 S4 C53 C52 -178.9(12) . . . . ?
C44 C45 C46 N5 1.5(15) . . . . ?
C44 C45 C46 C47 179.5(17) . . . . ?
C44 C45 C48 C49 -177.0(13) . . . . ?
C44 C45 C48 C53 1.8(17) . . . . ?
C45 C48 C49 C50 -175.0(16) . . . . ?
C45 C48 C53 S4 1.0(15) . . . . ?
C45 C48 C53 C52 177.1(13) . . . . ?
C46 N5 C43 C42 179.6(13) . . . . ?
C46 N5 C43 C44 -0.9(16) . . . . ?
C46 N5 B2 F3 -62(2) . . . . ?
C46 N5 B2 F4 62.0(18) . . . . ?
C46 N5 B2 N4 -176.3(13) . . . . ?
C46 C45 C48 C49 2(3) . . . . ?
C46 C45 C48 C53 -179.2(15) . . . . ?
C48 C45 C46 N5 -177.6(16) . . . . ?
C48 C45 C46 C47 0(3) . . . . ?
C48 C49 C50 C51 -7(3) . . . . ?
C49 C48 C53 S4 179.9(10) . . . . ?
C49 C48 C53 C52 -4(2) . . . . ?
C49 C50 C51 C52 5(3) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 S4 177.5(10) . . . . ?
C51 C52 C53 C48 2(2) . . . . ?
C53 S4 C44 C43 -177.8(19) . . . . ?
C53 S4 C44 C45 3.4(11) . . . . ?
C53 C48 C49 C50 6(2) . . . . ?
C54 C42 C43 N5 -178.4(14) . . . . ?
C54 C42 C43 C44 2(3) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C55 C54 C59 C58 -4(3) . . . . ?
C55 C56 C57 C58 4(4) . . . . ?
C55 C56 C57 C60 -176(3) . . . . ?
C56 C57 C58 C59 -8(4) . . . . ?
C56 C57 C60 N6 -82(15) . . . . ?
C57 C58 C59 C54 9(4) . . . . ?
C58 C57 C60 N6 98(15) . . . . ?
C59 C54 C55 C56 -1(2) . . . . ?
C60 C57 C58 C59 172(3) . . . . ?
B2 N4 C31 C32 -176.7(15) . . . . ?
B2 N4 C31 C42 1(2) . . . . ?
B2 N4 C34 C33 176.0(15) . . . . ?
B2 N4 C34 C35 0(3) . . . . ?
B2 N5 C43 C42 1(2) . . . . ?
B2 N5 C43 C44 -179.2(15) . . . . ?
B2 N5 C46 C45 177.9(13) . . . . ?
B2 N5 C46 C47 0(2) . . . . ?
C33A C32A C31A N4A -8(3) . . . . ?
C33A C32A C31A C42A -175(3) . . . . ?
C33A C36A C37A C38A 177(3) . . . . ?
S3A C32A C31A N4A 179(2) . . . . ?
S3A C32A C31A C42A 12(5) . . . . ?
S3A C41A C36A C33A -6(4) . . . . ?
S3A C41A C36A C37A 180(2) . . . . ?
S3A C41A C40A C39A -179(2) . . . . ?
C32A C33A C36A C41A 5(4) . . . . ?
C32A C33A C36A C37A 178(3) . . . . ?
C32A C33A C34A N4A 1(4) . . . . ?
C32A C33A C34A C35A -164(4) . . . . ?
C32A S3A C41A C36A 5(2) . . . . ?
C32A S3A C41A C40A 167(3) . . . . ?
C32A C31A N4A C34A 9(3) . . . . ?
C32A C31A N4A B2A -172(2) . . . . ?
C32A C31A C42A C43A 164(3) . . . . ?
C32A C31A C42A C54A -7(5) . . . . ?
C41A S3A C32A C33A -2(2) . . . . ?
C41A S3A C32A C31A 171(3) . . . . ?
C41A C36A C37A C38A -11(4) . . . . ?
C41A C40A C39A C38A 18(5) . . . . ?
C31A N4A C34A C33A -6(3) . . . . ?
C31A N4A C34A C35A 156(5) . . . . ?
C31A N4A B2A F3A -120(3) . . . . ?
C31A N4A B2A F4A 125(2) . . . . ?
C31A N4A B2A N5A 2(3) . . . . ?
C31A C42A C43A N5A 6(4) . . . . ?
C31A C42A C43A C44A 175(3) . . . . ?
C31A C42A C54A C55A -61(4) . . . . ?
C31A C42A C54A C59A 110(4) . . . . ?
C36A C33A C32A S3A -1(4) . . . . ?
C36A C33A C32A C31A -176(3) . . . . ?
C36A C33A C34A N4A -177(4) . . . . ?
C36A C33A C34A C35A 18(7) . . . . ?
C36A C41A C40A C39A -19(5) . . . . ?
C36A C37A C38A C39A 11(5) . . . . ?
C40A C41A C36A C33A -170(3) . . . . ?
C40A C41A C36A C37A 16(5) . . . . ?
C40A C39A C38A C37A -14(5) . . . . ?
N4A C31A C42A C43A -2(4) . . . . ?
N4A C31A C42A C54A -172(2) . . . . ?
N4A B2A N5A C43A 4(3) . . . . ?
N4A B2A N5A C46A -173.4(19) . . . . ?
C42A C31A N4A C34A 178(2) . . . . ?
C42A C31A N4A B2A -3(3) . . . . ?
C42A C43A N5A B2A -8(4) . . . . ?
C42A C43A N5A C46A 170(2) . . . . ?
C42A C43A C44A S4A 22(6) . . . . ?
C42A C43A C44A C45A -168(3) . . . . ?
C42A C54A C55A C56A 166(4) . . . . ?
C42A C54A C59A C58A -178(3) . . . . ?
C34A C33A C32A S3A -180(2) . . . . ?
C34A C33A C32A C31A 5(4) . . . . ?
C34A C33A C36A C41A -177(4) . . . . ?
C34A C33A C36A C37A -4(8) . . . . ?
C34A N4A B2A F3A 59(3) . . . . ?
C34A N4A B2A F4A -56(4) . . . . ?
C34A N4A B2A N5A -180(2) . . . . ?
B2A N4A C34A C33A 175(3) . . . . ?
B2A N4A C34A C35A -23(6) . . . . ?
B2A N5A C46A C45A 179(2) . . . . ?
B2A N5A C46A C47A 4(3) . . . . ?
C43A C42A C54A C55A 127(3) . . . . ?
C43A C42A C54A C59A -62(4) . . . . ?
C43A N5A C46A C45A 1(2) . . . . ?
C43A N5A C46A C47A -174(2) . . . . ?
C43A C44A S4A C53A 175(3) . . . . ?
C43A C44A C45A C46A -1(3) . . . . ?
C43A C44A C45A C48A -180(2) . . . . ?
C54A C42A C43A N5A 178(2) . . . . ?
C54A C42A C43A C44A -14(4) . . . . ?
C54A C55A C56A C57A 22(6) . . . . ?
C54A C59A C58A C57A 7(5) . . . . ?
F3A B2A N5A C43A 119(3) . . . . ?
F3A B2A N5A C46A -58(3) . . . . ?
F4A B2A N5A C43A -121(3) . . . . ?
F4A B2A N5A C46A 62(3) . . . . ?
N5A C43A C44A S4A -169(3) . . . . ?
N5A C43A C44A C45A 2(3) . . . . ?
N5A C46A C45A C44A 0(3) . . . . ?
N5A C46A C45A C48A 178(3) . . . . ?
C44A C43A N5A B2A -179(2) . . . . ?
C44A C43A N5A C46A -2(3) . . . . ?
C44A S4A C53A C48A -3(2) . . . . ?
C44A S4A C53A C52A 176(3) . . . . ?
C44A C45A C48A C53A 4(3) . . . . ?
C44A C45A C48A C49A -177(2) . . . . ?
C55A C54A C59A C58A -7(5) . . . . ?
C55A C56A C57A C58A -24(7) . . . . ?
C55A C56A C57A C60A 159(4) . . . . ?
C59A C54A C55A C56A -7(5) . . . . ?
C59A C58A C57A C56A 10(6) . . . . ?
C59A C58A C57A C60A -174(3) . . . . ?
C46A C45A C48A C53A -174(3) . . . . ?
C46A C45A C48A C49A 4(5) . . . . ?
S4A C44A C45A C46A 172.3(17) . . . . ?
S4A C44A C45A C48A -6(3) . . . . ?
S4A C53A C48A C45A 0(3) . . . . ?
S4A C53A C48A C49A -179(2) . . . . ?
S4A C53A C52A C51A 177(2) . . . . ?
C45A C44A S4A C53A 5(2) . . . . ?
C45A C48A C49A C50A 180(3) . . . . ?
C56A C57A C60A N6A 79(17) . . . . ?
C58A C57A C60A N6A -98(16) . . . . ?
C47A C46A C45A C44A 175(2) . . . . ?
C47A C46A C45A C48A -7(5) . . . . ?
C53A C48A C49A C50A -2(4) . . . . ?
C53A C52A C51A C50A 5(4) . . . . ?
C48A C53A C52A C51A -4(4) . . . . ?
C48A C49A C50A C51A 3(4) . . . . ?
C52A C53A C48A C45A -179(3) . . . . ?
C52A C53A C48A C49A 3(4) . . . . ?
C52A C51A C50A C49A -5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.611 0.246 -0.311 431.4 108.1 ?
2 -0.560 0.754 -0.341 431.4 108.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_20220804_zm_km_xn_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2366260'
loop_
_audit_author_name
_audit_author_address
XN-B
;Kunming University
China
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 B Br4 F2 N3'
_chemical_formula_sum            'C30 H18 B Br4 F2 N3'
_chemical_formula_weight         788.92
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   11.1457(4)
_cell_length_b                   37.5112(13)
_cell_length_c                   7.6375(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.698(2)
_cell_angle_gamma                90
_cell_volume                     3147.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   0.533
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    6.540
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.2701
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.4618.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24306
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.423
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5054
_reflns_number_total             5593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+7.6947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-Br3 \\sim C25-Br3A
 with sigma of 0.02
 Br4-C23 \\sim Br4A-C23
 with sigma of 0.02
 Br4A-C23 \\sim Br4-C23
 with sigma of 0.02
3. Others
 Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C19(H19), C20(H20), C21(H21), C22(H22),
 C26(H26), C27(H27), C28(H28), C29(H29)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br2 Br 0.91375(4) 0.35523(2) 0.02124(6) 0.03373(12) Uani 1 1 d . . . . .
F1 F 0.4641(2) 0.44854(7) 0.1305(4) 0.0499(7) Uani 1 1 d . . . . .
F2 F 0.6090(3) 0.47346(6) 0.3390(4) 0.0511(7) Uani 1 1 d . . . . .
N1 N 1.0231(4) 0.21621(10) 0.4281(6) 0.0528(10) Uani 1 1 d . . . . .
N2 N 0.5490(3) 0.41306(8) 0.3841(4) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.6708(3) 0.42832(8) 0.1496(4) 0.0285(7) Uani 1 1 d . . . . .
C1 C 0.7670(3) 0.33738(9) 0.3381(5) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.8759(3) 0.33620(10) 0.4554(5) 0.0287(8) Uani 1 1 d . . . . .
H2 H 0.905644 0.357082 0.518604 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9423(4) 0.30476(11) 0.4814(5) 0.0325(8) Uani 1 1 d . . . . .
H3 H 1.017225 0.303839 0.561875 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8962(4) 0.27447(10) 0.3863(5) 0.0319(9) Uani 1 1 d . . . . .
C5 C 0.7876(4) 0.27555(10) 0.2698(6) 0.0351(9) Uani 1 1 d . . . . .
H5 H 0.757595 0.254754 0.206082 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7223(4) 0.30703(10) 0.2460(6) 0.0329(8) Uani 1 1 d . . . . .
H6 H 0.646938 0.307859 0.166616 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9684(4) 0.24186(11) 0.4100(6) 0.0380(9) Uani 1 1 d . . . . .
C8 C 0.8148(3) 0.39369(10) 0.0604(5) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.7294(3) 0.39530(9) 0.1788(5) 0.0258(7) Uani 1 1 d . . . . .
C10 C 0.7006(3) 0.37201(9) 0.3072(5) 0.0244(7) Uani 1 1 d . . . . .
C11 C 0.6116(3) 0.38081(9) 0.4102(5) 0.0251(7) Uani 1 1 d . . . . .
C12 C 0.5640(3) 0.36251(10) 0.5450(5) 0.0275(8) Uani 1 1 d . . . . .
C13 C 0.4723(3) 0.38322(10) 0.5973(5) 0.0301(8) Uani 1 1 d . . . . .
C14 C 0.4673(3) 0.41468(10) 0.4946(5) 0.0312(8) Uani 1 1 d . . . . .
C15 C 0.7177(4) 0.44592(10) 0.0231(5) 0.0306(8) Uani 1 1 d . . . . .
C16 C 0.6733(4) 0.48161(11) -0.0441(7) 0.0433(11) Uani 1 1 d . . . . .
H16A H 0.597306 0.478866 -0.128729 0.065 Uiso 1 1 calc R U . . .
H16B H 0.734639 0.492980 -0.103585 0.065 Uiso 1 1 calc R U . . .
H16C H 0.658575 0.496490 0.055582 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3885(4) 0.44642(11) 0.5062(7) 0.0455(11) Uani 1 1 d . . . . .
H17A H 0.439642 0.467504 0.536816 0.068 Uiso 1 1 calc R U . . .
H17B H 0.338204 0.442409 0.598034 0.068 Uiso 1 1 calc R U . . .
H17C H 0.335731 0.450218 0.391460 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3951(3) 0.37388(10) 0.7300(5) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.4467(4) 0.36920(13) 0.9075(6) 0.0432(11) Uani 1 1 d . . . . .
H19 H 0.531731 0.372774 0.943158 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3767(5) 0.35943(15) 1.0331(6) 0.0529(13) Uani 1 1 d . . . . .
H20 H 0.414124 0.356254 1.153384 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2533(4) 0.35428(14) 0.9851(6) 0.0479(12) Uani 1 1 d . . . . .
H21 H 0.205445 0.347644 1.071619 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1996(4) 0.35884(13) 0.8097(6) 0.0403(10) Uani 1 1 d . . . . .
H22 H 0.114531 0.355386 0.774873 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2705(4) 0.36846(11) 0.6856(5) 0.0314(8) Uani 1 1 d D . . . .
C24 C 0.8861(4) 0.43617(10) -0.1648(5) 0.0297(8) Uani 1 1 d . . . . .
C25 C 1.0090(4) 0.44377(11) -0.1170(5) 0.0352(9) Uani 1 1 d D . . . .
C26 C 1.0810(4) 0.45361(12) -0.2397(6) 0.0410(10) Uani 1 1 d . . . . .
H26 H 1.165263 0.458258 -0.203202 0.049 Uiso 1 1 calc R U . . .
C27 C 1.0281(5) 0.45657(12) -0.4169(6) 0.0464(11) Uani 1 1 d . . . . .
H27 H 1.076393 0.463191 -0.502887 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9067(5) 0.45001(13) -0.4681(6) 0.0505(12) Uani 1 1 d . . . . .
H28 H 0.870710 0.452369 -0.589434 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8356(5) 0.43991(12) -0.3438(6) 0.0445(11) Uani 1 1 d . . . . .
H29 H 0.751299 0.435469 -0.381191 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8098(3) 0.42508(10) -0.0343(5) 0.0295(8) Uani 1 1 d . . . . .
B1 B 0.5697(4) 0.44241(11) 0.2491(7) 0.0346(10) Uani 1 1 d . . . . .
Br1 Br 0.61008(5) 0.31826(2) 0.64599(7) 0.04678(15) Uani 1 1 d . . . A 1
Br3 Br 1.0888(5) 0.44002(12) 0.1207(6) 0.0396(9) Uani 0.59(3) 1 d D . P B 1
Br4 Br 0.1879(4) 0.37419(10) 0.4462(5) 0.0332(9) Uani 0.59(3) 1 d D . P B 1
Br3A Br 1.0755(12) 0.4451(4) 0.1281(10) 0.0657(19) Uani 0.41(3) 1 d D . P B 2
Br4A Br 0.1982(9) 0.3706(3) 0.4454(8) 0.0580(17) Uani 0.41(3) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C8 1.870(4) . ?
F1 B1 1.378(6) . ?
F2 B1 1.385(5) . ?
N1 C7 1.135(5) . ?
N2 C11 1.394(5) . ?
N2 C14 1.343(5) . ?
N2 B1 1.552(5) . ?
N3 C9 1.401(5) . ?
N3 C15 1.347(5) . ?
N3 B1 1.553(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.386(5) . ?
C1 C10 1.494(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(6) . ?
C4 C5 1.377(6) . ?
C4 C7 1.459(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.420(5) . ?
C8 C30 1.378(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.405(5) . ?
C11 C12 1.413(5) . ?
C12 C13 1.394(5) . ?
C12 Br1 1.866(4) . ?
C13 C14 1.413(6) . ?
C13 C18 1.478(5) . ?
C14 C17 1.491(5) . ?
C15 C16 1.489(5) . ?
C15 C30 1.417(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.392(6) . ?
C18 C23 1.387(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 Br4 1.916(6) . ?
C23 Br4A 1.878(7) . ?
C24 C25 1.387(6) . ?
C24 C29 1.395(6) . ?
C24 C30 1.475(5) . ?
C25 C26 1.382(6) . ?
C25 Br3 1.887(6) . ?
C25 Br3A 1.894(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C29 H29 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
C11 N2 B1 125.7(3) . . ?
C14 N2 C11 109.0(3) . . ?
C14 N2 B1 125.3(3) . . ?
C9 N3 B1 125.5(3) . . ?
C15 N3 C9 108.7(3) . . ?
C15 N3 B1 125.8(3) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 C10 119.2(3) . . ?
C6 C1 C10 120.5(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C7 118.0(4) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 C7 120.8(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C4 179.0(5) . . ?
C9 C8 Br2 127.7(3) . . ?
C30 C8 Br2 123.2(3) . . ?
C30 C8 C9 109.0(3) . . ?
N3 C9 C8 106.3(3) . . ?
C10 C9 N3 120.7(3) . . ?
C10 C9 C8 133.0(3) . . ?
C9 C10 C1 119.4(3) . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 C1 119.6(3) . . ?
N2 C11 C10 120.5(3) . . ?
N2 C11 C12 106.6(3) . . ?
C10 C11 C12 132.9(3) . . ?
C11 C12 Br1 128.5(3) . . ?
C13 C12 C11 108.8(3) . . ?
C13 C12 Br1 122.8(3) . . ?
C12 C13 C14 105.6(3) . . ?
C12 C13 C18 127.2(4) . . ?
C14 C13 C18 127.2(3) . . ?
N2 C14 C13 110.1(3) . . ?
N2 C14 C17 122.8(4) . . ?
C13 C14 C17 127.1(4) . . ?
N3 C15 C16 122.8(4) . . ?
N3 C15 C30 109.9(3) . . ?
C30 C15 C16 127.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 120.3(4) . . ?
C23 C18 C13 122.8(4) . . ?
C23 C18 C19 116.9(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 Br4 121.1(3) . . ?
C18 C23 Br4A 118.6(4) . . ?
C22 C23 C18 122.4(4) . . ?
C22 C23 Br4 116.5(3) . . ?
C22 C23 Br4A 118.8(4) . . ?
C25 C24 C29 117.0(4) . . ?
C25 C24 C30 122.4(3) . . ?
C29 C24 C30 120.5(4) . . ?
C24 C25 Br3 121.5(3) . . ?
C24 C25 Br3A 118.0(5) . . ?
C26 C25 C24 122.5(4) . . ?
C26 C25 Br3 116.0(4) . . ?
C26 C25 Br3A 119.2(5) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C8 C30 C15 106.0(3) . . ?
C8 C30 C24 128.2(4) . . ?
C15 C30 C24 125.7(3) . . ?
F1 B1 F2 110.4(3) . . ?
F1 B1 N2 110.4(3) . . ?
F1 B1 N3 110.2(4) . . ?
F2 B1 N2 109.7(4) . . ?
F2 B1 N3 109.5(3) . . ?
N2 B1 N3 106.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 C8 C9 N3 -175.0(3) . . . . ?
Br2 C8 C9 C10 6.5(6) . . . . ?
Br2 C8 C30 C15 175.0(3) . . . . ?
Br2 C8 C30 C24 -7.1(6) . . . . ?
N2 C11 C12 C13 1.0(4) . . . . ?
N2 C11 C12 Br1 -178.7(3) . . . . ?
N3 C9 C10 C1 -178.5(3) . . . . ?
N3 C9 C10 C11 0.3(5) . . . . ?
N3 C15 C30 C8 1.2(4) . . . . ?
N3 C15 C30 C24 -176.8(4) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C10 C11 N2 179.7(3) . . . . ?
C1 C10 C11 C12 -2.1(6) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C2 C1 C10 C9 86.6(4) . . . . ?
C2 C1 C10 C11 -92.2(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 C7 178.0(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C1 C10 C9 -91.2(4) . . . . ?
C6 C1 C10 C11 90.0(4) . . . . ?
C7 C4 C5 C6 -178.2(4) . . . . ?
C8 C9 C10 C1 -0.1(6) . . . . ?
C8 C9 C10 C11 178.7(4) . . . . ?
C9 N3 C15 C16 178.2(4) . . . . ?
C9 N3 C15 C30 -0.4(4) . . . . ?
C9 N3 B1 F1 -119.5(4) . . . . ?
C9 N3 B1 F2 118.9(4) . . . . ?
C9 N3 B1 N2 0.3(5) . . . . ?
C9 C8 C30 C15 -1.5(4) . . . . ?
C9 C8 C30 C24 176.4(4) . . . . ?
C9 C10 C11 N2 0.9(5) . . . . ?
C9 C10 C11 C12 179.0(4) . . . . ?
C10 C1 C2 C3 -177.3(3) . . . . ?
C10 C1 C6 C5 177.0(3) . . . . ?
C10 C11 C12 C13 -177.4(4) . . . . ?
C10 C11 C12 Br1 3.0(7) . . . . ?
C11 N2 C14 C13 -0.5(5) . . . . ?
C11 N2 C14 C17 177.3(4) . . . . ?
C11 N2 B1 F1 120.6(4) . . . . ?
C11 N2 B1 F2 -117.5(4) . . . . ?
C11 N2 B1 N3 1.0(5) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C18 177.7(4) . . . . ?
C12 C13 C14 N2 1.1(5) . . . . ?
C12 C13 C14 C17 -176.6(4) . . . . ?
C12 C13 C18 C19 64.3(6) . . . . ?
C12 C13 C18 C23 -114.0(5) . . . . ?
C13 C18 C19 C20 -178.1(4) . . . . ?
C13 C18 C23 C22 178.3(4) . . . . ?
C13 C18 C23 Br4 -1.9(6) . . . . ?
C13 C18 C23 Br4A 3.4(7) . . . . ?
C14 N2 C11 C10 178.3(3) . . . . ?
C14 N2 C11 C12 -0.3(4) . . . . ?
C14 N2 B1 F1 -59.3(5) . . . . ?
C14 N2 B1 F2 62.6(5) . . . . ?
C14 N2 B1 N3 -178.9(4) . . . . ?
C14 C13 C18 C19 -117.0(5) . . . . ?
C14 C13 C18 C23 64.7(6) . . . . ?
C15 N3 C9 C8 -0.5(4) . . . . ?
C15 N3 C9 C10 178.2(3) . . . . ?
C15 N3 B1 F1 61.5(5) . . . . ?
C15 N3 B1 F2 -60.1(5) . . . . ?
C15 N3 B1 N2 -178.7(4) . . . . ?
C16 C15 C30 C8 -177.3(4) . . . . ?
C16 C15 C30 C24 4.7(7) . . . . ?
C18 C13 C14 N2 -177.8(4) . . . . ?
C18 C13 C14 C17 4.4(7) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C18 C23 C22 0.0(6) . . . . ?
C19 C18 C23 Br4 179.8(3) . . . . ?
C19 C18 C23 Br4A -174.9(5) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C18 -0.1(7) . . . . ?
C21 C22 C23 Br4 -179.9(4) . . . . ?
C21 C22 C23 Br4A 174.7(6) . . . . ?
C23 C18 C19 C20 0.3(7) . . . . ?
C24 C25 C26 C27 1.1(7) . . . . ?
C25 C24 C29 C28 1.4(7) . . . . ?
C25 C24 C30 C8 -68.2(6) . . . . ?
C25 C24 C30 C15 109.3(5) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C27 C28 C29 C24 -0.1(7) . . . . ?
C29 C24 C25 C26 -1.9(6) . . . . ?
C29 C24 C25 Br3 179.7(4) . . . . ?
C29 C24 C25 Br3A 171.8(7) . . . . ?
C29 C24 C30 C8 112.6(5) . . . . ?
C29 C24 C30 C15 -69.8(6) . . . . ?
C30 C8 C9 N3 1.3(4) . . . . ?
C30 C8 C9 C10 -177.2(4) . . . . ?
C30 C24 C25 C26 178.9(4) . . . . ?
C30 C24 C25 Br3 0.6(6) . . . . ?
C30 C24 C25 Br3A -7.3(8) . . . . ?
C30 C24 C29 C28 -179.4(4) . . . . ?
B1 N2 C11 C10 -1.6(6) . . . . ?
B1 N2 C11 C12 179.8(4) . . . . ?
B1 N2 C14 C13 179.4(4) . . . . ?
B1 N2 C14 C17 -2.8(6) . . . . ?
B1 N3 C9 C8 -179.7(4) . . . . ?
B1 N3 C9 C10 -0.9(6) . . . . ?
B1 N3 C15 C16 -2.7(6) . . . . ?
B1 N3 C15 C30 178.7(4) . . . . ?
Br1 C12 C13 C14 178.4(3) . . . . ?
Br1 C12 C13 C18 -2.7(6) . . . . ?
Br3 C25 C26 C27 179.5(4) . . . . ?
Br3A C25 C26 C27 -172.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
