# Electronic Supplementary Material (ESI) for Organic 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_arl0123a_0m
_database_code_depnum_ccdc_archive 'CCDC 2296415'
loop_
_audit_author_name
_audit_author_address
'Abel Ros'
;CSIC
Spain
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38 B N S2'
_chemical_formula_sum            'C45 H38 B N S2'
_chemical_formula_weight         667.69
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9459(13)
_cell_length_b                   12.9259(12)
_cell_length_c                   17.7067(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.978(3)
_cell_angle_gamma                90
_cell_volume                     3570.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.704
_cell_measurement_theta_min      2.221
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9262.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      193.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4820
_reflns_number_total             6792
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.063
_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)+(0.0496P)²+2.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1318
_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), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C23(H23), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C40(H40), C42(H42)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C39(H39A,H39B,
 H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 0.63961(5) 0.68896(6) 0.44742(4) 0.0416(2) Uani 1 1 d . . . . .
S2 S 0.68819(4) 0.62776(5) 0.28770(4) 0.03269(18) Uani 1 1 d . . . . .
N1 N 0.51344(13) 0.37869(15) 0.17419(12) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.8855(2) 0.6021(2) 0.5113(2) 0.0526(9) Uani 1 1 d . . . . .
H1 H 0.928230 0.600075 0.557477 0.063 Uiso 1 1 calc R U . . .
C2 C 0.8042(2) 0.6347(2) 0.51359(18) 0.0470(8) Uani 1 1 d . . . . .
H2 H 0.790217 0.652842 0.561468 0.056 Uiso 1 1 calc R U . . .
C3 C 0.74266(19) 0.6410(2) 0.44597(16) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.57768(18) 0.59782(19) 0.38438(16) 0.0322(6) Uani 1 1 d . . . . .
C5 C 0.59401(17) 0.57823(19) 0.31219(15) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.54047(16) 0.50704(18) 0.26503(14) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.54368(15) 0.47563(18) 0.18613(15) 0.0243(6) Uani 1 1 d . . . . .
C8 C 0.57407(15) 0.52974(19) 0.12709(14) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.58080(16) 0.6407(2) 0.12126(15) 0.0267(6) Uani 1 1 d . . . . .
C10 C 0.53333(17) 0.71353(19) 0.16221(15) 0.0282(6) Uani 1 1 d . . . . .
C11 C 0.56944(19) 0.8081(2) 0.19087(16) 0.0338(6) Uani 1 1 d . . . . .
H11 H 0.625742 0.825608 0.185404 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5239(2) 0.8758(2) 0.22688(18) 0.0427(7) Uani 1 1 d . . . . .
H12 H 0.548917 0.939903 0.245917 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4423(2) 0.8515(2) 0.23558(19) 0.0471(8) Uani 1 1 d . . . . .
H13 H 0.411866 0.897945 0.261699 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9056(2) 0.5723(2) 0.4425(2) 0.0509(9) Uani 1 1 d . . . . .
H14 H 0.961985 0.549244 0.441629 0.061 Uiso 1 1 calc R U . . .
C15 C 0.84392(18) 0.5757(2) 0.37439(19) 0.0401(7) Uani 1 1 d . . . . .
H15 H 0.857412 0.553355 0.327194 0.048 Uiso 1 1 calc R U . . .
C16 C 0.76271(18) 0.6119(2) 0.37598(16) 0.0339(7) Uani 1 1 d . . . . .
C17 C 0.48298(17) 0.44334(19) 0.29418(16) 0.0284(6) Uani 1 1 d . . . . .
C18 C 0.4709(2) 0.4641(2) 0.36818(17) 0.0379(7) Uani 1 1 d . . . . .
H18 H 0.432202 0.423019 0.389529 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5147(2) 0.5440(2) 0.41096(17) 0.0397(7) Uani 1 1 d . . . . .
H19 H 0.501471 0.562032 0.459157 0.048 Uiso 1 1 calc R U . . .
C20 C 0.50514(17) 0.24561(19) 0.29524(15) 0.0281(6) Uani 1 1 d . . . . .
C21 C 0.45467(18) 0.1879(2) 0.33698(16) 0.0342(6) Uani 1 1 d . . . . .
C22 C 0.36306(19) 0.2150(2) 0.33961(19) 0.0443(8) Uani 1 1 d . . . . .
H22A H 0.355167 0.290074 0.334542 0.066 Uiso 1 1 calc R U . . .
H22B H 0.350591 0.192215 0.388905 0.066 Uiso 1 1 calc R U . . .
H22C H 0.324049 0.180356 0.297072 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4886(2) 0.1002(2) 0.37856(17) 0.0424(8) Uani 1 1 d . . . . .
H23 H 0.452730 0.061296 0.404687 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5713(2) 0.0679(2) 0.38317(18) 0.0441(8) Uani 1 1 d . . . . .
C25 C 0.6064(3) -0.0281(3) 0.4275(2) 0.0669(11) Uani 1 1 d . . . . .
H25A H 0.558710 -0.071071 0.436409 0.100 Uiso 1 1 calc R U . . .
H25B H 0.642266 -0.008065 0.477223 0.100 Uiso 1 1 calc R U . . .
H25C H 0.640826 -0.067407 0.397642 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6229(2) 0.1294(2) 0.34814(17) 0.0392(7) Uani 1 1 d . . . . .
H26 H 0.681256 0.110371 0.352369 0.047 Uiso 1 1 calc R U . . .
C27 C 0.59262(17) 0.2182(2) 0.30677(16) 0.0320(6) Uani 1 1 d . . . . .
C28 C 0.65951(17) 0.2835(2) 0.27939(18) 0.0378(7) Uani 1 1 d . . . . .
H28A H 0.652152 0.277095 0.223248 0.057 Uiso 1 1 calc R U . . .
H28B H 0.716895 0.259500 0.304273 0.057 Uiso 1 1 calc R U . . .
H28C H 0.652711 0.356083 0.292948 0.057 Uiso 1 1 calc R U . . .
C29 C 0.59781(16) 0.4672(2) 0.06845(15) 0.0295(6) Uani 1 1 d . . . . .
C30 C 0.57138(17) 0.3629(2) 0.06255(16) 0.0319(6) Uani 1 1 d . . . . .
H30 H 0.586628 0.319726 0.024125 0.038 Uiso 1 1 calc R U . . .
C31 C 0.52454(17) 0.3243(2) 0.11126(16) 0.0321(6) Uani 1 1 d . . . . .
H31 H 0.498875 0.257996 0.101453 0.039 Uiso 1 1 calc R U . . .
C32 C 0.64248(17) 0.5122(2) 0.01583(16) 0.0352(7) Uani 1 1 d . . . . .
H32 H 0.661569 0.470037 -0.021225 0.042 Uiso 1 1 calc R U . . .
C33 C 0.65835(18) 0.6158(2) 0.01797(16) 0.0369(7) Uani 1 1 d . . . . .
H33 H 0.692573 0.644925 -0.014598 0.044 Uiso 1 1 calc R U . . .
C34 C 0.62434(17) 0.6794(2) 0.06804(16) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.631593 0.752123 0.065175 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4048(2) 0.7597(2) 0.20629(18) 0.0411(7) Uani 1 1 d . . . . .
H35 H 0.348320 0.742947 0.211628 0.049 Uiso 1 1 calc R U . . .
C36 C 0.45014(17) 0.6923(2) 0.16917(16) 0.0316(6) Uani 1 1 d . . . . .
H36 H 0.423616 0.630061 0.147933 0.038 Uiso 1 1 calc R U . . .
C37 C 0.36383(17) 0.3156(2) 0.18892(16) 0.0328(6) Uani 1 1 d . . . . .
C38 C 0.34406(18) 0.2197(2) 0.15163(17) 0.0376(7) Uani 1 1 d . . . . .
C39 C 0.4043(2) 0.1277(2) 0.1580(2) 0.0464(8) Uani 1 1 d . . . . .
H39A H 0.402898 0.099271 0.106399 0.070 Uiso 1 1 calc R U . . .
H39B H 0.386062 0.074441 0.190545 0.070 Uiso 1 1 calc R U . . .
H39C H 0.462729 0.149935 0.181005 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2625(2) 0.1997(3) 0.10675(19) 0.0524(9) Uani 1 1 d . . . . .
H40 H 0.251506 0.134166 0.082434 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1973(2) 0.2721(3) 0.0966(2) 0.0604(11) Uani 1 1 d . . . . .
C42 C 0.21654(19) 0.3649(3) 0.1334(2) 0.0544(10) Uani 1 1 d . . . . .
H42 H 0.172996 0.416157 0.127663 0.065 Uiso 1 1 calc R U . . .
C43 C 0.29626(18) 0.3880(2) 0.17874(19) 0.0411(7) Uani 1 1 d . . . . .
C44 C 0.3031(2) 0.4922(3) 0.2178(3) 0.0663(11) Uani 1 1 d . . . . .
H44A H 0.357482 0.524832 0.213908 0.099 Uiso 1 1 calc R U . . .
H44B H 0.300885 0.483260 0.272336 0.099 Uiso 1 1 calc R U . . .
H44C H 0.255343 0.536089 0.192608 0.099 Uiso 1 1 calc R U . . .
C45 C 0.1107(2) 0.2507(4) 0.0472(3) 0.0987(18) Uani 1 1 d . . . . .
H45A H 0.095020 0.306743 0.009669 0.148 Uiso 1 1 calc R U . . .
H45B H 0.068118 0.246251 0.079854 0.148 Uiso 1 1 calc R U . . .
H45C H 0.112237 0.185060 0.019817 0.148 Uiso 1 1 calc R U . . .
B1 B 0.46003(19) 0.3409(2) 0.23992(18) 0.0272(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 C3 1.761(3) . ?
S1 C4 1.775(3) . ?
S2 C5 1.767(3) . ?
S2 C16 1.768(3) . ?
N1 C7 1.344(3) . ?
N1 C31 1.360(3) . ?
N1 B1 1.652(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C1 C14 1.377(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C3 C16 1.394(4) . ?
C4 C5 1.380(4) . ?
C4 C19 1.382(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.466(3) . ?
C6 C17 1.407(4) . ?
C7 C8 1.424(4) . ?
C8 C9 1.444(3) . ?
C8 C29 1.427(4) . ?
C9 C10 1.487(4) . ?
C9 C34 1.375(4) . ?
C10 C11 1.401(4) . ?
C10 C36 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C35 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C17 C18 1.389(4) . ?
C17 B1 1.632(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(4) . ?
C20 C27 1.412(4) . ?
C20 B1 1.644(4) . ?
C21 C22 1.513(4) . ?
C21 C23 1.398(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 C25 1.512(4) . ?
C24 C26 1.380(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.394(4) . ?
C27 C28 1.516(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.410(4) . ?
C29 C32 1.410(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.349(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.362(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(4) . ?
C37 C43 1.409(4) . ?
C37 B1 1.643(4) . ?
C38 C39 1.518(4) . ?
C38 C40 1.401(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(5) . ?
C41 C42 1.369(5) . ?
C41 C45 1.500(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(5) . ?
C43 C44 1.508(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C3 S1 C4 98.98(13) . . ?
C5 S2 C16 100.98(13) . . ?
C7 N1 C31 120.5(2) . . ?
C7 N1 B1 112.7(2) . . ?
C31 N1 B1 126.7(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C14 120.5(3) . . ?
C14 C1 H1 119.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 S1 120.3(3) . . ?
C2 C3 C16 120.0(3) . . ?
C16 C3 S1 119.6(2) . . ?
C5 C4 S1 121.1(2) . . ?
C5 C4 C19 120.9(3) . . ?
C19 C4 S1 118.0(2) . . ?
C4 C5 S2 119.6(2) . . ?
C4 C5 C6 117.5(2) . . ?
C6 C5 S2 122.2(2) . . ?
C5 C6 C7 127.6(2) . . ?
C5 C6 C17 121.8(2) . . ?
C17 C6 C7 110.0(2) . . ?
N1 C7 C6 109.0(2) . . ?
N1 C7 C8 120.6(2) . . ?
C8 C7 C6 130.4(2) . . ?
C7 C8 C9 125.6(2) . . ?
C7 C8 C29 116.0(2) . . ?
C29 C8 C9 118.4(2) . . ?
C8 C9 C10 122.7(2) . . ?
C34 C9 C8 117.7(2) . . ?
C34 C9 C10 119.0(2) . . ?
C11 C10 C9 121.1(2) . . ?
C36 C10 C9 120.8(2) . . ?
C36 C10 C11 118.0(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C35 120.0(3) . . ?
C35 C13 H13 120.0 . . ?
C1 C14 H14 119.8 . . ?
C1 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C3 C16 S2 121.2(2) . . ?
C15 C16 S2 118.8(2) . . ?
C15 C16 C3 119.9(3) . . ?
C6 C17 B1 110.0(2) . . ?
C18 C17 C6 117.5(2) . . ?
C18 C17 B1 130.8(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C4 C19 H19 119.7 . . ?
C18 C19 C4 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 B1 118.8(2) . . ?
C27 C20 C21 116.4(2) . . ?
C27 C20 B1 124.8(2) . . ?
C20 C21 C22 123.5(3) . . ?
C23 C21 C20 120.3(3) . . ?
C23 C21 C22 116.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23 118.7 . . ?
C24 C23 C21 122.7(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 C26 117.1(3) . . ?
C26 C24 C25 121.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 118.8 . . ?
C24 C26 C27 122.5(3) . . ?
C27 C26 H26 118.8 . . ?
C20 C27 C28 123.6(2) . . ?
C26 C27 C20 120.4(3) . . ?
C26 C27 C28 115.9(2) . . ?
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 . . ?
C30 C29 C8 118.3(2) . . ?
C32 C29 C8 119.6(2) . . ?
C32 C29 C30 121.9(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
N1 C31 H31 119.5 . . ?
C30 C31 N1 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C29 C32 H32 119.9 . . ?
C33 C32 C29 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C9 C34 C33 122.6(3) . . ?
C9 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C13 C35 H35 120.3 . . ?
C13 C35 C36 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C10 C36 H36 119.2 . . ?
C35 C36 C10 121.5(3) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 B1 121.6(2) . . ?
C43 C37 C38 115.7(3) . . ?
C43 C37 B1 122.7(3) . . ?
C37 C38 C39 125.3(3) . . ?
C40 C38 C37 121.2(3) . . ?
C40 C38 C39 113.4(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40 118.9 . . ?
C41 C40 C38 122.3(3) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C45 121.8(4) . . ?
C42 C41 C40 116.4(3) . . ?
C42 C41 C45 121.8(4) . . ?
C41 C42 H42 118.3 . . ?
C41 C42 C43 123.4(3) . . ?
C43 C42 H42 118.3 . . ?
C37 C43 C44 123.6(3) . . ?
C42 C43 C37 121.0(3) . . ?
C42 C43 C44 115.3(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 B1 N1 95.13(19) . . ?
C17 B1 C20 103.9(2) . . ?
C17 B1 C37 123.7(2) . . ?
C20 B1 N1 114.6(2) . . ?
C37 B1 N1 103.3(2) . . ?
C37 B1 C20 115.0(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 C3 C16 S2 2.9(3) . . . . ?
S1 C3 C16 C15 179.0(2) . . . . ?
S1 C4 C5 S2 10.5(3) . . . . ?
S1 C4 C5 C6 -178.29(19) . . . . ?
S1 C4 C19 C18 -172.8(2) . . . . ?
S2 C5 C6 C7 -10.6(4) . . . . ?
S2 C5 C6 C17 159.2(2) . . . . ?
N1 C7 C8 C9 158.0(2) . . . . ?
N1 C7 C8 C29 -20.6(3) . . . . ?
C1 C2 C3 S1 -176.7(2) . . . . ?
C1 C2 C3 C16 1.5(4) . . . . ?
C1 C14 C15 C16 1.7(5) . . . . ?
C2 C1 C14 C15 0.6(5) . . . . ?
C2 C3 C16 S2 -175.4(2) . . . . ?
C2 C3 C16 C15 0.7(4) . . . . ?
C3 S1 C4 C5 -52.5(2) . . . . ?
C3 S1 C4 C19 125.0(2) . . . . ?
C4 S1 C3 C2 -137.4(2) . . . . ?
C4 S1 C3 C16 44.3(2) . . . . ?
C4 C5 C6 C7 178.4(2) . . . . ?
C4 C5 C6 C17 -11.7(4) . . . . ?
C5 S2 C16 C3 -46.1(2) . . . . ?
C5 S2 C16 C15 137.8(2) . . . . ?
C5 C4 C19 C18 4.7(4) . . . . ?
C5 C6 C7 N1 151.6(2) . . . . ?
C5 C6 C7 C8 -26.8(4) . . . . ?
C5 C6 C17 C18 9.8(4) . . . . ?
C5 C6 C17 B1 -156.9(2) . . . . ?
C6 C7 C8 C9 -23.7(4) . . . . ?
C6 C7 C8 C29 157.6(2) . . . . ?
C6 C17 C18 C19 -0.5(4) . . . . ?
C6 C17 B1 N1 -5.2(2) . . . . ?
C6 C17 B1 C20 111.7(2) . . . . ?
C6 C17 B1 C37 -114.9(3) . . . . ?
C7 N1 C31 C30 5.0(4) . . . . ?
C7 N1 B1 C17 -6.6(2) . . . . ?
C7 N1 B1 C20 -114.4(2) . . . . ?
C7 N1 B1 C37 119.8(2) . . . . ?
C7 C6 C17 C18 -178.7(2) . . . . ?
C7 C6 C17 B1 14.6(3) . . . . ?
C7 C8 C9 C10 -18.8(4) . . . . ?
C7 C8 C9 C34 169.6(2) . . . . ?
C7 C8 C29 C30 14.6(3) . . . . ?
C7 C8 C29 C32 -168.8(2) . . . . ?
C8 C9 C10 C11 145.4(3) . . . . ?
C8 C9 C10 C36 -38.3(4) . . . . ?
C8 C9 C34 C33 2.9(4) . . . . ?
C8 C29 C30 C31 0.3(4) . . . . ?
C8 C29 C32 C33 -4.0(4) . . . . ?
C9 C8 C29 C30 -164.1(2) . . . . ?
C9 C8 C29 C32 12.5(4) . . . . ?
C9 C10 C11 C12 178.3(3) . . . . ?
C9 C10 C36 C35 -179.3(2) . . . . ?
C10 C9 C34 C33 -169.0(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C10 C36 C35 -2.9(4) . . . . ?
C11 C12 C13 C35 -1.6(5) . . . . ?
C12 C13 C35 C36 0.7(5) . . . . ?
C13 C35 C36 C10 1.6(4) . . . . ?
C14 C1 C2 C3 -2.2(5) . . . . ?
C14 C15 C16 S2 173.9(2) . . . . ?
C14 C15 C16 C3 -2.3(4) . . . . ?
C16 S2 C5 C4 38.2(2) . . . . ?
C16 S2 C5 C6 -132.5(2) . . . . ?
C17 C6 C7 N1 -19.2(3) . . . . ?
C17 C6 C7 C8 162.4(2) . . . . ?
C17 C18 C19 C4 -6.7(4) . . . . ?
C18 C17 B1 N1 -169.6(3) . . . . ?
C18 C17 B1 C20 -52.7(4) . . . . ?
C18 C17 B1 C37 80.7(4) . . . . ?
C19 C4 C5 S2 -166.9(2) . . . . ?
C19 C4 C5 C6 4.3(4) . . . . ?
C20 C21 C23 C24 2.1(4) . . . . ?
C21 C20 C27 C26 9.2(4) . . . . ?
C21 C20 C27 C28 -168.0(3) . . . . ?
C21 C20 B1 N1 -161.7(2) . . . . ?
C21 C20 B1 C17 95.9(3) . . . . ?
C21 C20 B1 C37 -42.2(3) . . . . ?
C21 C23 C24 C25 -179.1(3) . . . . ?
C21 C23 C24 C26 3.5(5) . . . . ?
C22 C21 C23 C24 -178.2(3) . . . . ?
C23 C24 C26 C27 -2.7(4) . . . . ?
C24 C26 C27 C20 -3.8(4) . . . . ?
C24 C26 C27 C28 173.5(3) . . . . ?
C25 C24 C26 C27 179.9(3) . . . . ?
C27 C20 C21 C22 172.0(3) . . . . ?
C27 C20 C21 C23 -8.3(4) . . . . ?
C27 C20 B1 N1 20.5(4) . . . . ?
C27 C20 B1 C17 -81.8(3) . . . . ?
C27 C20 B1 C37 140.0(3) . . . . ?
C29 C8 C9 C10 159.8(2) . . . . ?
C29 C8 C9 C34 -11.8(4) . . . . ?
C29 C30 C31 N1 -10.7(4) . . . . ?
C29 C32 C33 C34 -5.3(4) . . . . ?
C30 C29 C32 C33 172.5(3) . . . . ?
C31 N1 C7 C6 -167.4(2) . . . . ?
C31 N1 C7 C8 11.2(3) . . . . ?
C31 N1 B1 C17 176.7(2) . . . . ?
C31 N1 B1 C20 68.9(3) . . . . ?
C31 N1 B1 C37 -56.9(3) . . . . ?
C32 C29 C30 C31 -176.2(3) . . . . ?
C32 C33 C34 C9 5.9(4) . . . . ?
C34 C9 C10 C11 -43.1(4) . . . . ?
C34 C9 C10 C36 133.1(3) . . . . ?
C36 C10 C11 C12 2.0(4) . . . . ?
C37 C38 C40 C41 -0.1(5) . . . . ?
C38 C37 C43 C42 -1.2(4) . . . . ?
C38 C37 C43 C44 176.1(3) . . . . ?
C38 C37 B1 N1 83.6(3) . . . . ?
C38 C37 B1 C17 -170.9(3) . . . . ?
C38 C37 B1 C20 -42.0(4) . . . . ?
C38 C40 C41 C42 -0.4(5) . . . . ?
C38 C40 C41 C45 178.8(3) . . . . ?
C39 C38 C40 C41 177.2(3) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 C37 0.7(5) . . . . ?
C41 C42 C43 C44 -176.8(3) . . . . ?
C43 C37 C38 C39 -176.1(3) . . . . ?
C43 C37 C38 C40 0.9(4) . . . . ?
C43 C37 B1 N1 -95.7(3) . . . . ?
C43 C37 B1 C17 9.8(4) . . . . ?
C43 C37 B1 C20 138.8(3) . . . . ?
C45 C41 C42 C43 -179.1(3) . . . . ?
B1 N1 C7 C6 15.6(3) . . . . ?
B1 N1 C7 C8 -165.8(2) . . . . ?
B1 N1 C31 C30 -178.5(2) . . . . ?
B1 C17 C18 C19 162.9(3) . . . . ?
B1 C20 C21 C22 -6.0(4) . . . . ?
B1 C20 C21 C23 173.7(2) . . . . ?
B1 C20 C27 C26 -173.1(3) . . . . ?
B1 C20 C27 C28 9.8(4) . . . . ?
B1 C37 C38 C39 4.6(4) . . . . ?
B1 C37 C38 C40 -178.4(3) . . . . ?
B1 C37 C43 C42 178.1(3) . . . . ?
B1 C37 C43 C44 -4.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
