# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelxt
_database_code_depnum_ccdc_archive 'CCDC 2531362'
loop_
_audit_author_name
_audit_author_address
a
;anhuishifandaxue
China
;
_audit_update_record             
;
2026-02-14 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2026-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H14 B F5 N4 S'
_chemical_formula_sum            'C30 H14 B F5 N4 S'
_chemical_formula_weight         568.32
_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 0.0032 0.0015 '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 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0167 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1181 0.1169 '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                   19.8353(3)
_cell_length_b                   16.2211(2)
_cell_length_c                   16.1661(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.5130(10)
_cell_angle_gamma                90
_cell_volume                     4902.71(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    77846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56852
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.412
_diffrn_reflns_theta_max         24.514
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       phi_scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68883
_diffrn_source                   'SSRF, Beamline BL17B'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3628
_reflns_number_total             8903
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.701
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      0.701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C61(H61), C60(H60), C58(H58), C51(H51), C57(H57), C59(H59),
 C39(H39), C42(H42), C45(H45), C52(H52), C43(H43), C44(H44), C15(H15), C16(H16),
  C48(H48), C23(H23), C1(H1), C10(H10), C11(H11), C19(H19), C22(H22), C20(H20),
 C21(H21), C4(H4), C7(H7), C5(H5), C6(H6)
;
_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
S2 S 0.62953(6) -0.07418(7) 1.05467(6) 0.0504(3) Uani 1 1 d . . . . .
S1 S 0.29262(6) -0.10231(8) 0.43019(7) 0.0595(3) Uani 1 1 d . . . . .
F10 F 0.34806(12) 0.09212(13) 0.55369(13) 0.0531(6) Uani 1 1 d . . . . .
F2 F -0.05200(12) -0.12368(13) 0.66452(14) 0.0554(6) Uani 1 1 d . . . . .
F7 F 0.30472(12) 0.23015(12) 0.78796(14) 0.0546(6) Uani 1 1 d . . . . .
F1 F -0.11326(13) -0.06075(14) 0.77828(15) 0.0647(7) Uani 1 1 d . . . . .
F6 F 0.22111(13) 0.33969(13) 0.67340(16) 0.0736(8) Uani 1 1 d . . . . .
F3 F 0.15137(13) 0.04133(15) 0.79423(16) 0.0710(7) Uani 1 1 d . . . . .
F9 F 0.26461(14) 0.20236(15) 0.43876(14) 0.0759(8) Uani 1 1 d . . . . .
N00A N 0.40647(15) -0.04027(15) 0.78885(16) 0.0292(7) Uani 1 1 d . . . . .
N00B N 0.49448(15) 0.06805(16) 0.83230(17) 0.0314(7) Uani 1 1 d . . . . .
F8 F 0.20221(15) 0.32663(15) 0.49925(17) 0.0868(9) Uani 1 1 d . . . . .
N00D N 0.52857(15) -0.06118(17) 0.90759(17) 0.0331(7) Uani 1 1 d . . . . .
F5 F -0.03859(15) 0.04640(17) 0.90468(16) 0.0804(8) Uani 1 1 d . . . . .
F4 F 0.09179(15) 0.09805(17) 0.91079(17) 0.0879(9) Uani 1 1 d . . . . .
N00G N 0.12279(16) -0.05938(18) 0.53807(18) 0.0408(8) Uani 1 1 d . . . . .
N00H N 0.59716(17) 0.06405(19) 0.95915(19) 0.0443(8) Uani 1 1 d . . . . .
N00I N 0.19848(17) -0.15198(19) 0.49501(19) 0.0443(8) Uani 1 1 d . . . . .
N00J N 0.14438(17) -0.19042(18) 0.6137(2) 0.0459(8) Uani 1 1 d . . . . .
C55 C 0.5192(2) -0.05546(18) 0.7417(2) 0.0299(8) Uani 1 1 d . . . . .
N00L N 0.19176(18) -0.0068(2) 0.4560(2) 0.0501(9) Uani 1 1 d . . . . .
C37 C 0.35737(19) 0.0180(2) 0.74275(19) 0.0304(8) Uani 1 1 d . . . . .
C56 C 0.5933(2) -0.05953(18) 0.7583(2) 0.0336(8) Uani 1 1 d . . . . .
H56 H 0.624238 -0.049742 0.814876 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4468(2) 0.1261(2) 0.7819(2) 0.0343(9) Uani 1 1 d . . . . .
C40 C 0.3695(2) -0.11243(19) 0.7886(2) 0.0329(8) Uani 1 1 d . . . . .
C54 C 0.37931(19) 0.1011(2) 0.7333(2) 0.0302(8) Uani 1 1 d . . . . .
C61 C 0.2878(2) -0.0158(2) 0.7165(2) 0.0361(9) Uani 1 1 d . . . . .
H61 H 0.244992 0.010445 0.686053 0.043 Uiso 1 1 calc R . . . .
C60 C 0.4751(2) -0.07106(19) 0.6559(2) 0.0348(9) Uani 1 1 d . . . . .
H60 H 0.425672 -0.069206 0.642308 0.042 Uiso 1 1 calc R . . . .
C46 C 0.4748(2) -0.2051(2) 0.8803(2) 0.0373(9) Uani 1 1 d . . . . .
C41 C 0.4060(2) -0.1921(2) 0.8193(2) 0.0359(9) Uani 1 1 d . . . . .
C58 C 0.5763(2) -0.0918(2) 0.6078(2) 0.0423(10) Uani 1 1 d . . . . .
H58 H 0.595134 -0.102701 0.563384 0.051 Uiso 1 1 calc R . . . .
C51 C 0.4819(2) 0.2059(2) 0.8087(2) 0.0378(9) Uani 1 1 d . . . . .
H51 H 0.465047 0.256711 0.783563 0.045 Uiso 1 1 calc R . . . .
C57 C 0.6215(2) -0.0776(2) 0.6931(2) 0.0406(9) Uani 1 1 d . . . . .
H57 H 0.670828 -0.080274 0.706235 0.049 Uiso 1 1 calc R . . . .
C50 C 0.5503(2) 0.1051(2) 0.8931(2) 0.0412(9) Uani 1 1 d . . . . .
C47 C 0.5261(2) -0.1424(2) 0.9347(2) 0.0388(9) Uani 1 1 d . . . . .
C59 C 0.5037(2) -0.0895(2) 0.5896(2) 0.0435(10) Uani 1 1 d . . . . .
H59 H 0.473183 -0.100215 0.532913 0.052 Uiso 1 1 calc R . . . .
C36 C 0.3293(2) 0.1590(2) 0.6729(2) 0.0401(9) Uani 1 1 d . . . . .
C49 C 0.5817(2) -0.0159(2) 0.9652(2) 0.0393(9) Uani 1 1 d . . . . .
C39 C 0.2974(2) -0.0984(2) 0.7469(2) 0.0388(9) Uani 1 1 d . . . . .
H39 H 0.261164 -0.136839 0.739845 0.047 Uiso 1 1 calc R . . . .
C42 C 0.3651(2) -0.2618(2) 0.7785(2) 0.0398(9) Uani 1 1 d . . . . .
H42 H 0.319848 -0.253685 0.737566 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1454(2) 0.0031(2) 0.4987(2) 0.0461(10) Uani 1 1 d . . . . .
C33 C 0.3158(2) 0.1529(2) 0.5826(2) 0.0430(10) Uani 1 1 d . . . . .
C14 C 0.0898(2) -0.0267(2) 0.5955(2) 0.0424(10) Uani 1 1 d . . . . .
C34 C 0.2949(2) 0.2219(2) 0.7022(3) 0.0456(10) Uani 1 1 d . . . . .
C45 C 0.4995(2) -0.2876(2) 0.8960(2) 0.0440(10) Uani 1 1 d . . . . .
H45 H 0.545686 -0.297123 0.934085 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0848(2) -0.0762(2) 0.6611(2) 0.0456(10) Uani 1 1 d . . . . .
C52 C 0.5426(2) 0.1928(2) 0.8760(2) 0.0441(10) Uani 1 1 d . . . . .
H52 H 0.574372 0.233352 0.906592 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3903(2) -0.3415(2) 0.7976(3) 0.0487(11) Uani 1 1 d . . . . .
H43 H 0.361963 -0.386049 0.770694 0.058 Uiso 1 1 calc R . . . .
C44 C 0.4579(3) -0.3543(2) 0.8570(2) 0.0507(11) Uani 1 1 d . . . . .
H44 H 0.475349 -0.407601 0.870573 0.061 Uiso 1 1 calc R . . . .
C18 C 0.0623(2) -0.1921(2) 0.4487(3) 0.0457(10) Uani 1 1 d . . . . .
C35 C 0.2525(2) 0.2788(2) 0.6430(3) 0.0517(11) Uani 1 1 d . . . . .
C24 C 0.0516(2) -0.0442(2) 0.7265(2) 0.0469(10) Uani 1 1 d . . . . .
C12 C 0.1152(2) -0.1566(2) 0.6735(2) 0.0441(10) Uani 1 1 d . . . . .
C25 C -0.0147(2) -0.0686(2) 0.7258(2) 0.0473(10) Uani 1 1 d . . . . .
C15 C 0.0861(2) 0.0610(2) 0.5818(2) 0.0464(10) Uani 1 1 d . . . . .
H15 H 0.064179 0.098562 0.608258 0.056 Uiso 1 1 calc R . . . .
C9 C 0.1722(2) -0.2666(2) 0.6428(3) 0.0506(11) Uani 1 1 d . . . . .
C16 C 0.1195(2) 0.0795(2) 0.5245(3) 0.0524(11) Uani 1 1 d . . . . .
H16 H 0.125159 0.132055 0.504644 0.063 Uiso 1 1 calc R . . . .
C30 C 0.2197(2) -0.0829(2) 0.4617(2) 0.0462(10) Uani 1 1 d . . . . .
C31 C 0.2428(2) 0.2712(2) 0.5562(3) 0.0567(12) Uani 1 1 d . . . . .
C48 C 0.5766(2) -0.1577(2) 1.0137(2) 0.0454(10) Uani 1 1 d . . . . .
H48 H 0.581790 -0.208178 1.042450 0.055 Uiso 1 1 calc R . . . .
C23 C 0.0143(2) -0.2443(2) 0.4719(3) 0.0519(11) Uani 1 1 d . . . . .
H23 H 0.023545 -0.257678 0.530631 0.062 Uiso 1 1 calc R . . . .
C2 C 0.2392(2) -0.2225(3) 0.4922(2) 0.0503(11) Uani 1 1 d . . . . .
C26 C -0.0472(2) -0.0384(2) 0.7828(3) 0.0485(10) Uani 1 1 d . . . . .
C32 C 0.2739(2) 0.2082(3) 0.5256(3) 0.0538(11) Uani 1 1 d . . . . .
C29 C 0.0873(2) 0.0132(3) 0.7903(3) 0.0555(11) Uani 1 1 d . . . . .
B1 B 0.4862(2) -0.0248(2) 0.8150(2) 0.0324(10) Uani 1 1 d . . . . .
C1 C 0.2918(2) -0.2045(3) 0.4605(3) 0.0562(11) Uani 1 1 d . . . . .
H1 H 0.324803 -0.243143 0.455299 0.067 Uiso 1 1 calc R . . . .
C27 C -0.0092(3) 0.0164(3) 0.8464(3) 0.0585(12) Uani 1 1 d . . . . .
C10 C 0.1641(2) -0.2796(2) 0.7249(3) 0.0546(11) Uani 1 1 d . . . . .
H10 H 0.179514 -0.325624 0.760546 0.066 Uiso 1 1 calc R . . . .
C11 C 0.1288(2) -0.2113(2) 0.7438(3) 0.0545(11) Uani 1 1 d . . . . .
H11 H 0.116642 -0.203744 0.794034 0.065 Uiso 1 1 calc R . . . .
C19 C 0.0469(2) -0.1752(2) 0.3602(2) 0.0499(11) Uani 1 1 d . . . . .
H19 H 0.077469 -0.141251 0.342696 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1971(2) -0.3239(2) 0.5896(3) 0.0532(11) Uani 1 1 d . . . . .
C3 C 0.2215(2) -0.3061(2) 0.5176(3) 0.0537(11) Uani 1 1 d . . . . .
C22 C -0.0457(2) -0.2756(2) 0.4095(3) 0.0582(12) Uani 1 1 d . . . . .
H22 H -0.076437 -0.309582 0.426601 0.070 Uiso 1 1 calc R . . . .
C20 C -0.0139(2) -0.2082(3) 0.2964(3) 0.0588(12) Uani 1 1 d . . . . .
H20 H -0.022627 -0.197285 0.237222 0.071 Uiso 1 1 calc R . . . .
C21 C -0.0608(2) -0.2571(3) 0.3221(3) 0.0618(13) Uani 1 1 d . . . . .
H21 H -0.102244 -0.277286 0.280516 0.074 Uiso 1 1 calc R . . . .
C28 C 0.0557(3) 0.0426(3) 0.8495(3) 0.0652(13) Uani 1 1 d . . . . .
C4 C 0.2356(2) -0.3706(3) 0.4694(3) 0.0694(14) Uani 1 1 d . . . . .
H4 H 0.250960 -0.358851 0.422235 0.083 Uiso 1 1 calc R . . . .
B2 B 0.1301(2) -0.1515(3) 0.5215(3) 0.0407(11) Uani 1 1 d . . . . .
C7 C 0.1917(2) -0.4081(3) 0.6100(3) 0.0690(13) Uani 1 1 d . . . . .
H7 H 0.176532 -0.421602 0.656895 0.083 Uiso 1 1 calc R . . . .
C5 C 0.2273(3) -0.4525(3) 0.4901(4) 0.0777(15) Uani 1 1 d . . . . .
H5 H 0.234720 -0.494650 0.455072 0.093 Uiso 1 1 calc R . . . .
C6 C 0.2083(3) -0.4710(3) 0.5617(4) 0.0872(17) Uani 1 1 d . . . . .
H6 H 0.206583 -0.525710 0.578245 0.105 Uiso 1 1 calc R . . . .


_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
S2 C49 1.723(4) . ?
S2 C48 1.706(4) . ?
S1 C30 1.714(4) . ?
S1 C1 1.729(4) . ?
F10 C33 1.342(4) . ?
F2 C25 1.355(4) . ?
F7 C34 1.341(4) . ?
F1 C26 1.338(4) . ?
F6 C35 1.345(4) . ?
F3 C29 1.333(4) . ?
F9 C32 1.357(4) . ?
N00A C37 1.383(4) . ?
N00A C40 1.380(4) . ?
N00A B1 1.515(5) . ?
N00B C53 1.389(4) . ?
N00B C50 1.352(4) . ?
N00B B1 1.530(4) . ?
F8 C31 1.345(4) . ?
N00D C47 1.395(4) . ?
N00D C49 1.364(4) . ?
N00D B1 1.567(5) . ?
F5 C27 1.353(4) . ?
F4 C28 1.353(5) . ?
N00G C17 1.351(4) . ?
N00G C14 1.406(4) . ?
N00G B2 1.533(5) . ?
N00H C50 1.336(4) . ?
N00H C49 1.344(5) . ?
N00I C30 1.369(5) . ?
N00I C2 1.410(5) . ?
N00I B2 1.553(5) . ?
N00J C12 1.395(4) . ?
N00J C9 1.371(4) . ?
N00J B2 1.554(5) . ?
C55 C56 1.404(5) . ?
C55 C60 1.395(4) . ?
C55 B1 1.611(5) . ?
N00L C17 1.331(5) . ?
N00L C30 1.344(5) . ?
C37 C54 1.440(4) . ?
C37 C61 1.412(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.380(5) . ?
C53 C54 1.368(5) . ?
C53 C51 1.465(4) . ?
C40 C41 1.484(5) . ?
C40 C39 1.381(5) . ?
C54 C36 1.474(5) . ?
C61 H61 0.9300 . ?
C61 C39 1.418(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.402(5) . ?
C46 C41 1.407(5) . ?
C46 C47 1.498(5) . ?
C46 C45 1.420(5) . ?
C41 C42 1.419(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.391(5) . ?
C58 C59 1.371(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.344(5) . ?
C57 H57 0.9300 . ?
C50 C52 1.447(5) . ?
C47 C48 1.357(5) . ?
C59 H59 0.9300 . ?
C36 C33 1.396(5) . ?
C36 C34 1.395(5) . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.383(5) . ?
C17 C16 1.455(5) . ?
C33 C32 1.354(5) . ?
C14 C13 1.359(5) . ?
C14 C15 1.439(5) . ?
C34 C35 1.392(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.378(5) . ?
C13 C24 1.512(5) . ?
C13 C12 1.422(5) . ?
C52 H52 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.379(5) . ?
C44 H44 0.9300 . ?
C18 C23 1.415(5) . ?
C18 C19 1.388(5) . ?
C18 B2 1.603(5) . ?
C35 C31 1.356(5) . ?
C24 C25 1.372(5) . ?
C24 C29 1.395(5) . ?
C12 C11 1.396(5) . ?
C25 C26 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.342(5) . ?
C9 C10 1.406(5) . ?
C9 C8 1.459(5) . ?
C16 H16 0.9300 . ?
C31 C32 1.369(6) . ?
C48 H48 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.375(5) . ?
C2 C1 1.341(5) . ?
C2 C3 1.492(6) . ?
C26 C27 1.378(6) . ?
C29 C28 1.391(6) . ?
C1 H1 0.9300 . ?
C27 C28 1.341(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.404(5) . ?
C8 C3 1.432(6) . ?
C8 C7 1.417(5) . ?
C3 C4 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(7) . ?
C6 H6 0.9300 . ?

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
C48 S2 C49 90.84(19) . . ?
C30 S1 C1 90.2(2) . . ?
C37 N00A B1 121.2(3) . . ?
C40 N00A C37 107.5(3) . . ?
C40 N00A B1 130.2(3) . . ?
C53 N00B B1 123.3(3) . . ?
C50 N00B C53 110.9(3) . . ?
C50 N00B B1 125.6(3) . . ?
C47 N00D B1 126.3(3) . . ?
C49 N00D C47 113.2(3) . . ?
C49 N00D B1 119.7(3) . . ?
C17 N00G C14 109.2(3) . . ?
C17 N00G B2 125.7(3) . . ?
C14 N00G B2 125.1(3) . . ?
C50 N00H C49 115.1(3) . . ?
C30 N00I C2 113.3(3) . . ?
C30 N00I B2 121.1(3) . . ?
C2 N00I B2 125.1(3) . . ?
C12 N00J B2 121.3(3) . . ?
C9 N00J C12 109.2(3) . . ?
C9 N00J B2 128.2(3) . . ?
C56 C55 B1 122.1(3) . . ?
C60 C55 C56 116.7(3) . . ?
C60 C55 B1 120.9(3) . . ?
C17 N00L C30 114.7(3) . . ?
N00A C37 C54 120.9(3) . . ?
N00A C37 C61 109.8(3) . . ?
C61 C37 C54 129.1(3) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.1(3) . . ?
C57 C56 H56 119.0 . . ?
N00B C53 C51 105.2(3) . . ?
C54 C53 N00B 118.7(3) . . ?
C54 C53 C51 135.2(3) . . ?
N00A C40 C41 122.6(3) . . ?
N00A C40 C39 108.9(3) . . ?
C39 C40 C41 128.1(3) . . ?
C37 C54 C36 120.4(3) . . ?
C53 C54 C37 119.3(3) . . ?
C53 C54 C36 120.3(3) . . ?
C37 C61 H61 127.5 . . ?
C37 C61 C39 104.9(3) . . ?
C39 C61 H61 127.5 . . ?
C55 C60 H60 119.4 . . ?
C55 C60 C59 121.3(4) . . ?
C59 C60 H60 119.4 . . ?
C41 C46 C47 128.3(3) . . ?
C41 C46 C45 117.6(3) . . ?
C45 C46 C47 114.1(3) . . ?
C46 C41 C40 128.0(3) . . ?
C46 C41 C42 118.4(3) . . ?
C42 C41 C40 113.6(3) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C59 C58 C57 119.4(3) . . ?
C53 C51 H51 126.0 . . ?
C52 C51 C53 108.0(3) . . ?
C52 C51 H51 126.0 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
N00B C50 C52 106.9(3) . . ?
N00H C50 N00B 122.8(3) . . ?
N00H C50 C52 130.1(4) . . ?
N00D C47 C46 123.0(3) . . ?
C48 C47 N00D 112.1(3) . . ?
C48 C47 C46 124.9(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 C60 120.4(4) . . ?
C58 C59 H59 119.8 . . ?
C33 C36 C54 119.9(3) . . ?
C34 C36 C54 122.6(3) . . ?
C34 C36 C33 117.5(3) . . ?
N00D C49 S2 111.2(3) . . ?
N00H C49 S2 121.0(3) . . ?
N00H C49 N00D 127.8(3) . . ?
C40 C39 C61 108.8(3) . . ?
C40 C39 H39 125.6 . . ?
C61 C39 H39 125.6 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(4) . . ?
C43 C42 H42 118.9 . . ?
N00G C17 C16 107.5(4) . . ?
N00L C17 N00G 123.3(4) . . ?
N00L C17 C16 128.6(4) . . ?
F10 C33 C36 118.0(3) . . ?
F10 C33 C32 120.3(3) . . ?
C32 C33 C36 121.7(4) . . ?
N00G C14 C15 106.4(3) . . ?
C13 C14 N00G 117.6(3) . . ?
C13 C14 C15 133.7(4) . . ?
F7 C34 C36 120.3(3) . . ?
F7 C34 C35 119.4(3) . . ?
C35 C34 C36 120.2(4) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 C46 122.7(4) . . ?
C44 C45 H45 118.7 . . ?
C14 C13 C24 120.3(3) . . ?
C14 C13 C12 120.9(4) . . ?
C12 C13 C24 118.6(3) . . ?
C51 C52 C50 108.6(3) . . ?
C51 C52 H52 125.7 . . ?
C50 C52 H52 125.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C23 C18 B2 121.7(4) . . ?
C19 C18 C23 117.1(4) . . ?
C19 C18 B2 121.2(4) . . ?
F6 C35 C34 118.9(4) . . ?
F6 C35 C31 121.5(4) . . ?
C31 C35 C34 119.7(4) . . ?
C25 C24 C13 122.5(4) . . ?
C25 C24 C29 116.5(4) . . ?
C29 C24 C13 121.0(4) . . ?
N00J C12 C13 121.1(3) . . ?
N00J C12 C11 107.6(3) . . ?
C11 C12 C13 131.0(4) . . ?
F2 C25 C24 118.9(4) . . ?
F2 C25 C26 117.5(4) . . ?
C24 C25 C26 123.6(4) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 C14 108.4(4) . . ?
C16 C15 H15 125.8 . . ?
N00J C9 C10 107.4(4) . . ?
N00J C9 C8 123.3(4) . . ?
C10 C9 C8 129.0(4) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 C17 108.1(4) . . ?
C15 C16 H16 125.9 . . ?
N00I C30 S1 111.6(3) . . ?
N00L C30 S1 121.2(3) . . ?
N00L C30 N00I 127.1(4) . . ?
F8 C31 C35 119.5(4) . . ?
F8 C31 C32 119.4(4) . . ?
C35 C31 C32 121.1(4) . . ?
S2 C48 H48 123.7 . . ?
C47 C48 S2 112.7(3) . . ?
C47 C48 H48 123.7 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
N00I C2 C3 122.6(4) . . ?
C1 C2 N00I 111.3(4) . . ?
C1 C2 C3 126.1(4) . . ?
F1 C26 C25 122.3(4) . . ?
F1 C26 C27 119.8(4) . . ?
C27 C26 C25 117.8(4) . . ?
F9 C32 C31 120.3(4) . . ?
C33 C32 F9 119.9(4) . . ?
C33 C32 C31 119.8(4) . . ?
F3 C29 C24 120.2(4) . . ?
F3 C29 C28 119.4(4) . . ?
C28 C29 C24 120.3(4) . . ?
N00A B1 N00B 104.6(3) . . ?
N00A B1 N00D 112.4(3) . . ?
N00A B1 C55 112.7(3) . . ?
N00B B1 N00D 101.8(3) . . ?
N00B B1 C55 113.2(3) . . ?
N00D B1 C55 111.5(3) . . ?
S1 C1 H1 123.2 . . ?
C2 C1 S1 113.5(3) . . ?
C2 C1 H1 123.2 . . ?
F5 C27 C26 119.7(4) . . ?
C28 C27 F5 119.4(4) . . ?
C28 C27 C26 120.8(4) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 C9 108.1(4) . . ?
C11 C10 H10 125.9 . . ?
C12 C11 C10 107.6(4) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C3 C8 C9 128.5(4) . . ?
C7 C8 C9 114.2(4) . . ?
C7 C8 C3 117.1(4) . . ?
C8 C3 C2 125.6(4) . . ?
C4 C3 C2 114.8(4) . . ?
C4 C3 C8 119.4(4) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
F4 C28 C29 118.8(4) . . ?
C27 C28 F4 120.3(4) . . ?
C27 C28 C29 120.8(4) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N00G B2 N00I 101.3(3) . . ?
N00G B2 N00J 103.1(3) . . ?
N00G B2 C18 115.1(3) . . ?
N00I B2 N00J 111.5(3) . . ?
N00I B2 C18 113.0(3) . . ?
N00J B2 C18 112.1(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F10 C33 C32 F9 -0.2(6) . . . . ?
F10 C33 C32 C31 -178.2(4) . . . . ?
F2 C25 C26 F1 -0.8(5) . . . . ?
F2 C25 C26 C27 178.8(3) . . . . ?
F7 C34 C35 F6 -1.5(6) . . . . ?
F7 C34 C35 C31 179.5(4) . . . . ?
F1 C26 C27 F5 0.8(6) . . . . ?
F1 C26 C27 C28 -176.9(4) . . . . ?
F6 C35 C31 F8 1.5(6) . . . . ?
F6 C35 C31 C32 -178.8(4) . . . . ?
F3 C29 C28 F4 -1.2(6) . . . . ?
F3 C29 C28 C27 179.0(4) . . . . ?
N00A C37 C54 C53 -10.6(5) . . . . ?
N00A C37 C54 C36 170.4(3) . . . . ?
N00A C37 C61 C39 -1.7(3) . . . . ?
N00A C40 C41 C46 26.2(5) . . . . ?
N00A C40 C41 C42 -152.1(3) . . . . ?
N00A C40 C39 C61 2.2(4) . . . . ?
N00B C53 C54 C37 6.4(5) . . . . ?
N00B C53 C54 C36 -174.5(3) . . . . ?
N00B C53 C51 C52 -5.3(4) . . . . ?
N00B C50 C52 C51 2.3(4) . . . . ?
F8 C31 C32 F9 0.9(6) . . . . ?
F8 C31 C32 C33 178.9(4) . . . . ?
N00D C47 C48 S2 -1.8(4) . . . . ?
F5 C27 C28 F4 0.5(7) . . . . ?
F5 C27 C28 C29 -179.7(4) . . . . ?
N00G C17 C16 C15 3.5(4) . . . . ?
N00G C14 C13 C24 178.5(3) . . . . ?
N00G C14 C13 C12 3.2(6) . . . . ?
N00G C14 C15 C16 -4.2(4) . . . . ?
N00H C50 C52 C51 -171.3(4) . . . . ?
N00I C2 C1 S1 -1.7(4) . . . . ?
N00I C2 C3 C8 -39.5(6) . . . . ?
N00I C2 C3 C4 145.4(4) . . . . ?
N00J C12 C11 C10 -2.0(5) . . . . ?
N00J C9 C10 C11 1.9(5) . . . . ?
N00J C9 C8 C3 24.3(7) . . . . ?
N00J C9 C8 C7 -151.5(4) . . . . ?
C55 C56 C57 C58 0.5(5) . . . . ?
C55 C60 C59 C58 -0.7(5) . . . . ?
N00L C17 C16 C15 -166.9(4) . . . . ?
C37 N00A C40 C41 169.9(3) . . . . ?
C37 N00A C40 C39 -3.2(4) . . . . ?
C37 N00A B1 N00B 33.3(4) . . . . ?
C37 N00A B1 N00D 143.0(3) . . . . ?
C37 N00A B1 C55 -90.1(3) . . . . ?
C37 C54 C36 C33 -77.1(4) . . . . ?
C37 C54 C36 C34 104.0(4) . . . . ?
C37 C61 C39 C40 -0.3(4) . . . . ?
C56 C55 C60 C59 -0.3(4) . . . . ?
C56 C55 B1 N00A -169.4(3) . . . . ?
C56 C55 B1 N00B 72.1(4) . . . . ?
C56 C55 B1 N00D -41.9(4) . . . . ?
C53 N00B C50 N00H 168.3(3) . . . . ?
C53 N00B C50 C52 -5.9(4) . . . . ?
C53 N00B B1 N00A -38.6(4) . . . . ?
C53 N00B B1 N00D -155.8(3) . . . . ?
C53 N00B B1 C55 84.5(4) . . . . ?
C53 C54 C36 C33 103.8(4) . . . . ?
C53 C54 C36 C34 -75.0(5) . . . . ?
C53 C51 C52 C50 1.9(4) . . . . ?
C40 N00A C37 C54 178.4(3) . . . . ?
C40 N00A C37 C61 3.0(3) . . . . ?
C40 N00A B1 N00B -160.4(3) . . . . ?
C40 N00A B1 N00D -50.7(4) . . . . ?
C40 N00A B1 C55 76.2(4) . . . . ?
C40 C41 C42 C43 179.2(3) . . . . ?
C54 C37 C61 C39 -176.5(3) . . . . ?
C54 C53 C51 C52 162.6(4) . . . . ?
C54 C36 C33 F10 1.7(5) . . . . ?
C54 C36 C33 C32 -175.6(4) . . . . ?
C54 C36 C34 F7 -2.2(6) . . . . ?
C54 C36 C34 C35 175.0(4) . . . . ?
C61 C37 C54 C53 163.8(3) . . . . ?
C61 C37 C54 C36 -15.3(5) . . . . ?
C60 C55 C56 C57 0.3(4) . . . . ?
C60 C55 B1 N00A 17.4(4) . . . . ?
C60 C55 B1 N00B -101.1(4) . . . . ?
C60 C55 B1 N00D 144.8(3) . . . . ?
C46 C41 C42 C43 0.7(5) . . . . ?
C46 C47 C48 S2 176.3(3) . . . . ?
C46 C45 C44 C43 2.5(5) . . . . ?
C41 C40 C39 C61 -170.4(3) . . . . ?
C41 C46 C47 N00D -29.6(5) . . . . ?
C41 C46 C47 C48 152.5(4) . . . . ?
C41 C46 C45 C44 -2.9(5) . . . . ?
C41 C42 C43 C44 -1.2(5) . . . . ?
C51 C53 C54 C37 -160.3(4) . . . . ?
C51 C53 C54 C36 18.8(6) . . . . ?
C57 C58 C59 C60 1.5(5) . . . . ?
C50 N00B C53 C54 -163.4(3) . . . . ?
C50 N00B C53 C51 7.0(4) . . . . ?
C50 N00B B1 N00A 146.4(3) . . . . ?
C50 N00B B1 N00D 29.2(4) . . . . ?
C50 N00B B1 C55 -90.5(4) . . . . ?
C50 N00H C49 S2 -171.2(3) . . . . ?
C50 N00H C49 N00D 7.1(5) . . . . ?
C47 N00D C49 S2 -0.1(4) . . . . ?
C47 N00D C49 N00H -178.5(3) . . . . ?
C47 N00D B1 N00A 54.1(4) . . . . ?
C47 N00D B1 N00B 165.5(3) . . . . ?
C47 N00D B1 C55 -73.6(4) . . . . ?
C47 C46 C41 C40 5.2(6) . . . . ?
C47 C46 C41 C42 -176.7(3) . . . . ?
C47 C46 C45 C44 175.3(3) . . . . ?
C59 C58 C57 C56 -1.5(5) . . . . ?
C36 C33 C32 F9 177.0(3) . . . . ?
C36 C33 C32 C31 -1.0(6) . . . . ?
C36 C34 C35 F6 -178.7(3) . . . . ?
C36 C34 C35 C31 2.3(6) . . . . ?
C49 S2 C48 C47 1.5(3) . . . . ?
C49 N00D C47 C46 -176.9(3) . . . . ?
C49 N00D C47 C48 1.2(4) . . . . ?
C49 N00D B1 N00A -137.0(3) . . . . ?
C49 N00D B1 N00B -25.6(4) . . . . ?
C49 N00D B1 C55 95.4(3) . . . . ?
C49 N00H C50 N00B -5.1(5) . . . . ?
C49 N00H C50 C52 167.6(4) . . . . ?
C39 C40 C41 C46 -162.2(3) . . . . ?
C39 C40 C41 C42 19.6(5) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C17 N00G C14 C13 -158.8(3) . . . . ?
C17 N00G C14 C15 6.5(4) . . . . ?
C17 N00G B2 N00I 28.7(5) . . . . ?
C17 N00G B2 N00J 144.2(3) . . . . ?
C17 N00G B2 C18 -93.5(5) . . . . ?
C17 N00L C30 S1 -166.9(3) . . . . ?
C17 N00L C30 N00I 10.0(6) . . . . ?
C33 C36 C34 F7 178.9(3) . . . . ?
C33 C36 C34 C35 -3.9(6) . . . . ?
C14 N00G C17 N00L 164.9(3) . . . . ?
C14 N00G C17 C16 -6.1(4) . . . . ?
C14 N00G B2 N00I -152.8(3) . . . . ?
C14 N00G B2 N00J -37.3(5) . . . . ?
C14 N00G B2 C18 85.0(4) . . . . ?
C14 C13 C24 C25 107.1(5) . . . . ?
C14 C13 C24 C29 -72.1(5) . . . . ?
C14 C13 C12 N00J -6.8(6) . . . . ?
C14 C13 C12 C11 166.3(4) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C34 C36 C33 F10 -179.4(3) . . . . ?
C34 C36 C33 C32 3.3(6) . . . . ?
C34 C35 C31 F8 -179.5(4) . . . . ?
C34 C35 C31 C32 0.2(7) . . . . ?
C45 C46 C41 C40 -176.9(3) . . . . ?
C45 C46 C41 C42 1.3(5) . . . . ?
C45 C46 C47 N00D 152.4(3) . . . . ?
C45 C46 C47 C48 -25.5(5) . . . . ?
C13 C14 C15 C16 157.6(4) . . . . ?
C13 C24 C25 F2 0.1(6) . . . . ?
C13 C24 C25 C26 -177.7(4) . . . . ?
C13 C24 C29 F3 0.5(6) . . . . ?
C13 C24 C29 C28 179.4(4) . . . . ?
C13 C12 C11 C10 -175.8(4) . . . . ?
C18 C23 C22 C21 0.2(6) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C35 C31 C32 F9 -178.8(4) . . . . ?
C35 C31 C32 C33 -0.8(7) . . . . ?
C24 C13 C12 N00J 177.7(3) . . . . ?
C24 C13 C12 C11 -9.2(7) . . . . ?
C24 C25 C26 F1 177.1(3) . . . . ?
C24 C25 C26 C27 -3.3(6) . . . . ?
C24 C29 C28 F4 179.9(4) . . . . ?
C24 C29 C28 C27 0.0(7) . . . . ?
C12 N00J C9 C10 -3.2(4) . . . . ?
C12 N00J C9 C8 170.5(4) . . . . ?
C12 N00J B2 N00G 31.8(5) . . . . ?
C12 N00J B2 N00I 139.6(3) . . . . ?
C12 N00J B2 C18 -92.6(4) . . . . ?
C12 C13 C24 C25 -77.5(5) . . . . ?
C12 C13 C24 C29 103.4(5) . . . . ?
C25 C24 C29 F3 -178.7(4) . . . . ?
C25 C24 C29 C28 0.3(6) . . . . ?
C25 C26 C27 F5 -178.8(4) . . . . ?
C25 C26 C27 C28 3.5(6) . . . . ?
C15 C14 C13 C24 18.2(7) . . . . ?
C15 C14 C13 C12 -157.1(4) . . . . ?
C9 N00J C12 C13 177.7(4) . . . . ?
C9 N00J C12 C11 3.2(4) . . . . ?
C9 N00J B2 N00G -162.3(4) . . . . ?
C9 N00J B2 N00I -54.4(5) . . . . ?
C9 N00J B2 C18 73.3(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C9 C8 C3 C2 12.0(7) . . . . ?
C9 C8 C3 C4 -173.1(4) . . . . ?
C9 C8 C7 C6 175.5(4) . . . . ?
C30 S1 C1 C2 0.3(3) . . . . ?
C30 N00I C2 C1 2.7(5) . . . . ?
C30 N00I C2 C3 -174.5(3) . . . . ?
C30 N00I B2 N00G -23.5(4) . . . . ?
C30 N00I B2 N00J -132.6(3) . . . . ?
C30 N00I B2 C18 100.1(4) . . . . ?
C30 N00L C17 N00G -5.9(5) . . . . ?
C30 N00L C17 C16 163.1(4) . . . . ?
C48 S2 C49 N00D -0.7(3) . . . . ?
C48 S2 C49 N00H 177.8(3) . . . . ?
C23 C18 C19 C20 0.2(6) . . . . ?
C23 C18 B2 N00G -105.2(4) . . . . ?
C23 C18 B2 N00I 139.1(4) . . . . ?
C23 C18 B2 N00J 12.1(5) . . . . ?
C23 C22 C21 C20 1.8(6) . . . . ?
C2 N00I C30 S1 -2.5(4) . . . . ?
C2 N00I C30 N00L -179.6(4) . . . . ?
C2 N00I B2 N00G 164.4(3) . . . . ?
C2 N00I B2 N00J 55.4(4) . . . . ?
C2 N00I B2 C18 -71.9(4) . . . . ?
C2 C3 C4 C5 174.8(4) . . . . ?
C26 C27 C28 F4 178.2(4) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C29 C24 C25 F2 179.3(3) . . . . ?
C29 C24 C25 C26 1.4(6) . . . . ?
B1 N00A C37 C54 -12.6(4) . . . . ?
B1 N00A C37 C61 172.1(3) . . . . ?
B1 N00A C40 C41 2.1(5) . . . . ?
B1 N00A C40 C39 -170.9(3) . . . . ?
B1 N00B C53 C54 21.0(5) . . . . ?
B1 N00B C53 C51 -168.7(3) . . . . ?
B1 N00B C50 N00H -16.1(5) . . . . ?
B1 N00B C50 C52 169.7(3) . . . . ?
B1 N00D C47 C46 -7.3(5) . . . . ?
B1 N00D C47 C48 170.8(3) . . . . ?
B1 N00D C49 S2 -170.5(2) . . . . ?
B1 N00D C49 N00H 11.1(5) . . . . ?
B1 C55 C56 C57 -173.2(3) . . . . ?
B1 C55 C60 C59 173.3(3) . . . . ?
C1 S1 C30 N00I 1.3(3) . . . . ?
C1 S1 C30 N00L 178.6(3) . . . . ?
C1 C2 C3 C8 143.8(4) . . . . ?
C1 C2 C3 C4 -31.3(6) . . . . ?
C10 C9 C8 C3 -163.5(4) . . . . ?
C10 C9 C8 C7 20.7(6) . . . . ?
C19 C18 C23 C22 -1.2(6) . . . . ?
C19 C18 B2 N00G 72.5(5) . . . . ?
C19 C18 B2 N00I -43.2(5) . . . . ?
C19 C18 B2 N00J -170.2(3) . . . . ?
C19 C20 C21 C22 -2.7(6) . . . . ?
C8 C9 C10 C11 -171.3(4) . . . . ?
C8 C3 C4 C5 -0.7(7) . . . . ?
C8 C7 C6 C5 -3.1(8) . . . . ?
C3 C2 C1 S1 175.3(3) . . . . ?
C3 C8 C7 C6 -0.8(7) . . . . ?
C3 C4 C5 C6 -3.3(8) . . . . ?
C4 C5 C6 C7 5.2(8) . . . . ?
B2 N00G C17 N00L -16.5(6) . . . . ?
B2 N00G C17 C16 172.5(3) . . . . ?
B2 N00G C14 C13 22.5(5) . . . . ?
B2 N00G C14 C15 -172.2(3) . . . . ?
B2 N00I C30 S1 -175.4(3) . . . . ?
B2 N00I C30 N00L 7.5(6) . . . . ?
B2 N00I C2 C1 175.3(3) . . . . ?
B2 N00I C2 C3 -1.9(5) . . . . ?
B2 N00J C12 C13 -13.9(6) . . . . ?
B2 N00J C12 C11 171.6(3) . . . . ?
B2 N00J C9 C10 -170.5(4) . . . . ?
B2 N00J C9 C8 3.2(6) . . . . ?
B2 C18 C23 C22 176.6(3) . . . . ?
B2 C18 C19 C20 -177.6(3) . . . . ?
C7 C8 C3 C2 -172.3(4) . . . . ?
C7 C8 C3 C4 2.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
