# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_mo_zy_lc_1_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2307420'
loop_
_audit_author_name
_audit_author_address
'BOCPC and BOCPSi'
;Sichuan University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H38 B N O'
_chemical_formula_sum            'C49 H38 B N O'
_chemical_formula_weight         667.61
_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'
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      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                   9.2271(6)
_cell_length_b                   10.9005(5)
_cell_length_c                   18.1246(12)
_cell_angle_alpha                87.183(2)
_cell_angle_beta                 85.142(3)
_cell_angle_gamma                77.257(2)
_cell_volume                     1770.81(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8888.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23352
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5389
_reflns_number_total             7896
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.013
_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)+(0.0480P)²+0.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1293
_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), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C42(H42), C44(H44), C45(H45), C46(H46),
 C47(H47), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_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
O1 O 0.84381(13) 0.59207(10) 0.53178(7) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.48041(15) 0.13680(13) 0.26180(8) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.8390(2) 0.45334(18) 0.63545(10) 0.0295(4) Uani 1 1 d . . . . .
H1 H 0.8701 0.5112 0.6649 0.035 Uiso 1 1 calc R U . . .
C2 C 0.81489(19) 0.47969(15) 0.56157(9) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.76548(18) 0.39625(15) 0.51889(9) 0.0214(4) Uani 1 1 d . . . . .
B4 B 0.7414(2) 0.43159(17) 0.43940(11) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.68093(17) 0.34945(14) 0.39119(9) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.64735(17) 0.23730(14) 0.42253(9) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.58456(18) 0.16526(15) 0.37812(9) 0.0219(4) Uani 1 1 d . . . . .
H7 H 0.5635 0.0876 0.3968 0.026 Uiso 1 1 calc R U . . .
C8 C 0.55286(18) 0.20752(15) 0.30644(9) 0.0221(4) Uani 1 1 d . . . . .
C9 C 0.32859(18) 0.13694(15) 0.27879(9) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.25508(18) 0.07803(15) 0.23093(9) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.33254(18) 0.04241(15) 0.15453(9) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.31497(19) 0.16768(15) 0.10747(9) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.1767(2) 0.24997(18) 0.10589(11) 0.0365(5) Uani 1 1 d . . . . .
H13 H 0.0929 0.2288 0.1335 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1586(3) 0.36214(19) 0.06492(12) 0.0453(5) Uani 1 1 d . . . . .
H14 H 0.0627 0.4164 0.0641 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2798(3) 0.39551(18) 0.02516(12) 0.0455(6) Uani 1 1 d . . . . .
H15 H 0.2677 0.4724 -0.0030 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1556(2) -0.24277(17) 0.05583(11) 0.0322(4) Uani 1 1 d . . . . .
H16 H 0.1175 -0.3060 0.0346 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2127(2) -0.26376(17) 0.12469(11) 0.0307(4) Uani 1 1 d . . . . .
H17 H 0.2146 -0.3419 0.1507 0.037 Uiso 1 1 calc R U . . .
C18 C 0.26697(19) -0.17086(16) 0.15564(10) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.3059 -0.1862 0.2029 0.032 Uiso 1 1 calc R U . . .
C19 C 0.26553(18) -0.05524(15) 0.11875(9) 0.0210(3) Uani 1 1 d . . . . .
C20 C 0.4178(3) 0.31604(18) 0.02697(11) 0.0394(5) Uani 1 1 d . . . . .
H20 H 0.5017 0.3387 0.0004 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4351(2) 0.20276(17) 0.06744(10) 0.0296(4) Uani 1 1 d . . . . .
H21 H 0.5309 0.1484 0.0677 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1072(2) 0.07277(16) 0.25016(10) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.0583 0.0288 0.2196 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0296(2) 0.12982(17) 0.31252(10) 0.0281(4) Uani 1 1 d . . . . .
H23 H -0.0709 0.1244 0.3250 0.034 Uiso 1 1 calc R U . . .
C24 C 0.10045(19) 0.19487(16) 0.35642(10) 0.0266(4) Uani 1 1 d . . . . .
H24 H 0.0465 0.2383 0.3978 0.032 Uiso 1 1 calc R U . . .
C25 C 0.24901(19) 0.19722(15) 0.34062(10) 0.0247(4) Uani 1 1 d . . . . .
H25 H 0.2972 0.2401 0.3721 0.030 Uiso 1 1 calc R U . . .
C26 C 0.65434(18) 0.39051(14) 0.31773(9) 0.0210(3) Uani 1 1 d . . . . .
C27 C 0.69928(19) 0.51041(15) 0.28232(10) 0.0239(4) Uani 1 1 d . . . . .
C28 C 0.75000(19) 0.59474(15) 0.33643(10) 0.0244(4) Uani 1 1 d . . . . .
C29 C 0.7774(2) 0.71205(16) 0.31418(11) 0.0307(4) Uani 1 1 d . . . . .
H29 H 0.7619 0.7429 0.2649 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8275(2) 0.78446(16) 0.36350(11) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.8458 0.8640 0.3467 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8514(2) 0.74506(16) 0.43594(11) 0.0278(4) Uani 1 1 d . . . . .
H31 H 0.8859 0.7955 0.4689 0.033 Uiso 1 1 calc R U . . .
C32 C 0.82290(19) 0.62878(15) 0.45853(10) 0.0238(4) Uani 1 1 d . . . . .
C33 C 0.73889(18) 0.28176(15) 0.54965(9) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.7671(2) 0.25314(17) 0.62334(10) 0.0297(4) Uani 1 1 d . . . . .
H34 H 0.7532 0.1754 0.6456 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8160(2) 0.33904(19) 0.66465(10) 0.0331(4) Uani 1 1 d . . . . .
H35 H 0.8342 0.3179 0.7150 0.040 Uiso 1 1 calc R U . . .
C36 C 0.68091(18) 0.19110(14) 0.50275(9) 0.0210(3) Uani 1 1 d . . . . .
C37 C 0.5373(2) 0.16539(18) 0.54449(10) 0.0308(4) Uani 1 1 d . . . . .
H37A H 0.4949 0.1105 0.5153 0.046 Uiso 1 1 calc R U . . .
H37B H 0.4650 0.2452 0.5521 0.046 Uiso 1 1 calc R U . . .
H37C H 0.5608 0.1242 0.5926 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7989(2) 0.06738(16) 0.49749(11) 0.0319(4) Uani 1 1 d . . . . .
H38A H 0.8900 0.0831 0.4705 0.048 Uiso 1 1 calc R U . . .
H38B H 0.7608 0.0061 0.4712 0.048 Uiso 1 1 calc R U . . .
H38C H 0.8212 0.0341 0.5475 0.048 Uiso 1 1 calc R U . . .
C39 C 0.77367(18) 0.55418(15) 0.41015(9) 0.0219(4) Uani 1 1 d . . . . .
C40 C 0.5677(2) 0.58977(18) 0.24265(12) 0.0379(5) Uani 1 1 d . . . . .
H40A H 0.4830 0.6170 0.2789 0.057 Uiso 1 1 calc R U . . .
H40B H 0.5390 0.5391 0.2055 0.057 Uiso 1 1 calc R U . . .
H40C H 0.5972 0.6637 0.2183 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8323(2) 0.46577(19) 0.22479(11) 0.0367(5) Uani 1 1 d . . . . .
H41A H 0.8629 0.5391 0.2002 0.055 Uiso 1 1 calc R U . . .
H41B H 0.8023 0.4156 0.1878 0.055 Uiso 1 1 calc R U . . .
H41C H 0.9159 0.4144 0.2500 0.055 Uiso 1 1 calc R U . . .
C42 C 0.58793(19) 0.31728(15) 0.27576(10) 0.0232(4) Uani 1 1 d . . . . .
H42 H 0.5668 0.3426 0.2262 0.028 Uiso 1 1 calc R U . . .
C43 C 0.56754(18) 0.04838(15) 0.21354(9) 0.0212(3) Uani 1 1 d . . . . .
C44 C 0.72280(19) 0.01917(16) 0.21306(10) 0.0252(4) Uani 1 1 d . . . . .
H44 H 0.7709 0.0611 0.2451 0.030 Uiso 1 1 calc R U . . .
C45 C 0.80711(19) -0.07053(16) 0.16615(10) 0.0262(4) Uani 1 1 d . . . . .
H45 H 0.9127 -0.0888 0.1657 0.031 Uiso 1 1 calc R U . . .
C46 C 0.73853(19) -0.13373(16) 0.11989(10) 0.0254(4) Uani 1 1 d . . . . .
H46 H 0.7959 -0.1980 0.0893 0.030 Uiso 1 1 calc R U . . .
C47 C 0.58486(19) -0.10177(15) 0.11892(9) 0.0239(4) Uani 1 1 d . . . . .
H47 H 0.5377 -0.1441 0.0866 0.029 Uiso 1 1 calc R U . . .
C48 C 0.49751(18) -0.00966(15) 0.16383(9) 0.0206(3) Uani 1 1 d . . . . .
C49 C 0.20923(19) -0.03656(16) 0.04982(10) 0.0270(4) Uani 1 1 d . . . . .
H49 H 0.2079 0.0411 0.0234 0.032 Uiso 1 1 calc R U . . .
C50 C 0.1545(2) -0.12972(18) 0.01846(11) 0.0318(4) Uani 1 1 d . . . . .
H50 H 0.1162 -0.1151 -0.0290 0.038 Uiso 1 1 calc R U . . .


_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
O1 C2 1.3850(19) . ?
O1 C32 1.385(2) . ?
N1 C8 1.441(2) . ?
N1 C9 1.408(2) . ?
N1 C43 1.401(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C1 C35 1.382(3) . ?
C2 C3 1.395(2) . ?
C3 B4 1.495(3) . ?
C3 C33 1.404(2) . ?
B4 C5 1.502(2) . ?
B4 C39 1.495(2) . ?
C5 C6 1.408(2) . ?
C5 C26 1.408(2) . ?
C6 C7 1.394(2) . ?
C6 C36 1.549(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C8 C42 1.386(2) . ?
C9 C10 1.404(2) . ?
C9 C25 1.395(2) . ?
C10 C11 1.530(2) . ?
C10 C22 1.392(2) . ?
C11 C12 1.559(2) . ?
C11 C19 1.537(2) . ?
C11 C48 1.523(2) . ?
C12 C13 1.390(3) . ?
C12 C21 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C20 1.375(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C16 C50 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 C49 1.382(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.550(2) . ?
C26 C42 1.395(2) . ?
C27 C28 1.543(2) . ?
C27 C40 1.537(2) . ?
C27 C41 1.549(3) . ?
C28 C29 1.392(2) . ?
C28 C39 1.406(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(2) . ?
C32 C39 1.392(2) . ?
C33 C34 1.390(2) . ?
C33 C36 1.542(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.542(2) . ?
C36 C38 1.536(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(2) . ?
C43 C48 1.402(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(2) . ?
C50 H50 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
C32 O1 C2 121.96(13) . . ?
C9 N1 C8 119.23(14) . . ?
C43 N1 C8 119.19(13) . . ?
C43 N1 C9 120.09(13) . . ?
C2 C1 H1 121.5 . . ?
C2 C1 C35 117.02(16) . . ?
C35 C1 H1 121.5 . . ?
O1 C2 C3 121.67(15) . . ?
C1 C2 O1 116.83(15) . . ?
C1 C2 C3 121.50(15) . . ?
C2 C3 B4 118.38(14) . . ?
C2 C3 C33 120.96(15) . . ?
C33 C3 B4 120.66(15) . . ?
C3 B4 C5 121.27(15) . . ?
C39 B4 C3 117.76(15) . . ?
C39 B4 C5 120.92(16) . . ?
C6 C5 B4 118.42(15) . . ?
C6 C5 C26 122.89(15) . . ?
C26 C5 B4 118.63(14) . . ?
C5 C6 C36 122.51(14) . . ?
C7 C6 C5 117.70(15) . . ?
C7 C6 C36 119.78(14) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.74(14) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 N1 119.88(14) . . ?
C42 C8 N1 118.00(15) . . ?
C42 C8 C7 122.11(15) . . ?
C10 C9 N1 118.90(15) . . ?
C25 C9 N1 121.60(14) . . ?
C25 C9 C10 119.47(15) . . ?
C9 C10 C11 118.04(14) . . ?
C22 C10 C9 118.53(16) . . ?
C22 C10 C11 122.64(14) . . ?
C10 C11 C12 105.93(13) . . ?
C10 C11 C19 111.78(13) . . ?
C19 C11 C12 111.91(13) . . ?
C48 C11 C10 108.04(13) . . ?
C48 C11 C12 108.77(13) . . ?
C48 C11 C19 110.23(13) . . ?
C13 C12 C11 120.29(15) . . ?
C21 C12 C11 122.03(15) . . ?
C21 C12 C13 117.67(16) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.34(19) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C20 C15 C14 119.23(18) . . ?
C20 C15 H15 120.4 . . ?
C17 C16 H16 120.3 . . ?
C50 C16 H16 120.3 . . ?
C50 C16 C17 119.48(16) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.99(17) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.28(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C11 118.95(15) . . ?
C49 C19 C11 123.15(14) . . ?
C49 C19 C18 117.83(15) . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C21 120.39(19) . . ?
C21 C20 H20 119.8 . . ?
C12 C21 C20 121.19(18) . . ?
C12 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C10 C22 H22 119.1 . . ?
C23 C22 C10 121.73(16) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.04(16) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.58(17) . . ?
C25 C24 H24 119.7 . . ?
C9 C25 H25 119.8 . . ?
C24 C25 C9 120.41(16) . . ?
C24 C25 H25 119.8 . . ?
C5 C26 C27 122.57(14) . . ?
C42 C26 C5 117.58(14) . . ?
C42 C26 C27 119.83(15) . . ?
C28 C27 C26 115.44(14) . . ?
C28 C27 C41 107.18(14) . . ?
C40 C27 C26 109.23(14) . . ?
C40 C27 C28 108.56(14) . . ?
C40 C27 C41 109.43(16) . . ?
C41 C27 C26 106.87(14) . . ?
C29 C28 C27 121.75(16) . . ?
C29 C28 C39 117.32(16) . . ?
C39 C28 C27 120.91(14) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.54(17) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.46(16) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 121.4 . . ?
C30 C31 C32 117.19(16) . . ?
C32 C31 H31 121.4 . . ?
O1 C32 C31 116.48(15) . . ?
O1 C32 C39 122.04(14) . . ?
C31 C32 C39 121.48(16) . . ?
C3 C33 C36 120.80(15) . . ?
C34 C33 C3 117.77(15) . . ?
C34 C33 C36 121.42(14) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.81(16) . . ?
C35 C34 H34 120.1 . . ?
C1 C35 C34 122.89(17) . . ?
C1 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C33 C36 C6 116.07(13) . . ?
C33 C36 C37 107.13(14) . . ?
C37 C36 C6 108.98(13) . . ?
C38 C36 C6 107.16(14) . . ?
C38 C36 C33 108.20(14) . . ?
C38 C36 C37 109.17(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 B4 120.78(15) . . ?
C32 C39 B4 118.18(15) . . ?
C32 C39 C28 121.01(15) . . ?
C27 C40 H40A 109.5 . . ?
C27 C40 H40B 109.5 . . ?
C27 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 C42 C26 119.91(15) . . ?
C8 C42 H42 120.0 . . ?
C26 C42 H42 120.0 . . ?
N1 C43 C48 119.27(15) . . ?
C44 C43 N1 121.17(15) . . ?
C44 C43 C48 119.55(16) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.42(16) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.46(16) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.90(16) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.95(16) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C11 118.33(14) . . ?
C47 C48 C11 122.65(15) . . ?
C47 C48 C43 118.55(15) . . ?
C19 C49 H49 119.5 . . ?
C19 C49 C50 121.10(16) . . ?
C50 C49 H49 119.5 . . ?
C16 C50 C49 120.33(17) . . ?
C16 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?

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
O1 C2 C3 B4 -1.0(2) . . . . ?
O1 C2 C3 C33 178.99(15) . . . . ?
O1 C32 C39 B4 0.7(2) . . . . ?
O1 C32 C39 C28 178.54(15) . . . . ?
N1 C8 C42 C26 178.21(15) . . . . ?
N1 C9 C10 C11 -13.3(2) . . . . ?
N1 C9 C10 C22 176.65(14) . . . . ?
N1 C9 C25 C24 -179.37(15) . . . . ?
N1 C43 C44 C45 178.55(15) . . . . ?
N1 C43 C48 C11 10.8(2) . . . . ?
N1 C43 C48 C47 -176.80(14) . . . . ?
C1 C2 C3 B4 179.78(16) . . . . ?
C1 C2 C3 C33 -0.2(3) . . . . ?
C2 O1 C32 C31 178.08(15) . . . . ?
C2 O1 C32 C39 -1.0(2) . . . . ?
C2 C1 C35 C34 -1.5(3) . . . . ?
C2 C3 B4 C5 -176.86(16) . . . . ?
C2 C3 B4 C39 0.7(2) . . . . ?
C2 C3 C33 C34 -1.6(3) . . . . ?
C2 C3 C33 C36 178.62(15) . . . . ?
C3 B4 C5 C6 -0.1(2) . . . . ?
C3 B4 C5 C26 177.16(15) . . . . ?
C3 B4 C39 C28 -178.43(16) . . . . ?
C3 B4 C39 C32 -0.6(2) . . . . ?
C3 C33 C34 C35 1.9(3) . . . . ?
C3 C33 C36 C6 -2.9(2) . . . . ?
C3 C33 C36 C37 -124.90(17) . . . . ?
C3 C33 C36 C38 117.51(17) . . . . ?
B4 C3 C33 C34 178.38(16) . . . . ?
B4 C3 C33 C36 -1.4(2) . . . . ?
B4 C5 C6 C7 176.93(15) . . . . ?
B4 C5 C6 C36 -4.5(2) . . . . ?
B4 C5 C26 C27 6.1(2) . . . . ?
B4 C5 C26 C42 -175.36(15) . . . . ?
C5 B4 C39 C28 -0.8(3) . . . . ?
C5 B4 C39 C32 177.03(16) . . . . ?
C5 C6 C7 C8 -2.1(2) . . . . ?
C5 C6 C36 C33 6.0(2) . . . . ?
C5 C6 C36 C37 127.02(16) . . . . ?
C5 C6 C36 C38 -114.97(17) . . . . ?
C5 C26 C27 C28 -10.2(2) . . . . ?
C5 C26 C27 C40 -132.87(17) . . . . ?
C5 C26 C27 C41 108.84(18) . . . . ?
C5 C26 C42 C8 -1.0(2) . . . . ?
C6 C5 C26 C27 -176.67(15) . . . . ?
C6 C5 C26 C42 1.8(2) . . . . ?
C6 C7 C8 N1 -176.57(15) . . . . ?
C6 C7 C8 C42 3.0(3) . . . . ?
C7 C6 C36 C33 -175.42(15) . . . . ?
C7 C6 C36 C37 -54.4(2) . . . . ?
C7 C6 C36 C38 63.58(19) . . . . ?
C7 C8 C42 C26 -1.4(3) . . . . ?
C8 N1 C9 C10 173.91(14) . . . . ?
C8 N1 C9 C25 -4.2(2) . . . . ?
C8 N1 C43 C44 6.1(2) . . . . ?
C8 N1 C43 C48 -172.51(14) . . . . ?
C9 N1 C8 C7 72.1(2) . . . . ?
C9 N1 C8 C42 -107.51(18) . . . . ?
C9 N1 C43 C44 -159.86(15) . . . . ?
C9 N1 C43 C48 21.5(2) . . . . ?
C9 C10 C11 C12 -75.62(17) . . . . ?
C9 C10 C11 C19 162.25(14) . . . . ?
C9 C10 C11 C48 40.80(19) . . . . ?
C9 C10 C22 C23 3.7(3) . . . . ?
C10 C9 C25 C24 2.6(2) . . . . ?
C10 C11 C12 C13 -48.2(2) . . . . ?
C10 C11 C12 C21 130.26(17) . . . . ?
C10 C11 C19 C18 -58.8(2) . . . . ?
C10 C11 C19 C49 124.13(17) . . . . ?
C10 C11 C48 C43 -39.56(18) . . . . ?
C10 C11 C48 C47 148.38(15) . . . . ?
C10 C22 C23 C24 0.7(3) . . . . ?
C11 C10 C22 C23 -165.91(16) . . . . ?
C11 C12 C13 C14 179.56(18) . . . . ?
C11 C12 C21 C20 -178.71(17) . . . . ?
C11 C19 C49 C50 177.65(16) . . . . ?
C12 C11 C19 C18 -177.46(15) . . . . ?
C12 C11 C19 C49 5.5(2) . . . . ?
C12 C11 C48 C43 75.00(18) . . . . ?
C12 C11 C48 C47 -97.06(17) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C12 C21 C20 -0.2(3) . . . . ?
C13 C14 C15 C20 0.0(3) . . . . ?
C14 C15 C20 C21 0.8(3) . . . . ?
C15 C20 C21 C12 -0.7(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C16 C50 C49 -0.5(3) . . . . ?
C17 C18 C19 C11 -177.76(16) . . . . ?
C17 C18 C19 C49 -0.5(3) . . . . ?
C18 C19 C49 C50 0.6(3) . . . . ?
C19 C11 C12 C13 73.8(2) . . . . ?
C19 C11 C12 C21 -107.68(18) . . . . ?
C19 C11 C48 C43 -161.96(14) . . . . ?
C19 C11 C48 C47 26.0(2) . . . . ?
C19 C49 C50 C16 0.0(3) . . . . ?
C21 C12 C13 C14 1.0(3) . . . . ?
C22 C10 C11 C12 94.00(18) . . . . ?
C22 C10 C11 C19 -28.1(2) . . . . ?
C22 C10 C11 C48 -149.59(15) . . . . ?
C22 C23 C24 C25 -3.5(3) . . . . ?
C23 C24 C25 C9 1.9(3) . . . . ?
C25 C9 C10 C11 164.83(14) . . . . ?
C25 C9 C10 C22 -5.2(2) . . . . ?
C26 C5 C6 C7 -0.3(2) . . . . ?
C26 C5 C6 C36 178.33(15) . . . . ?
C26 C27 C28 C29 -172.63(16) . . . . ?
C26 C27 C28 C39 8.9(2) . . . . ?
C27 C26 C42 C8 177.55(15) . . . . ?
C27 C28 C29 C30 -178.02(17) . . . . ?
C27 C28 C39 B4 -3.8(2) . . . . ?
C27 C28 C39 C32 178.42(16) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C28 C39 B4 177.67(16) . . . . ?
C29 C28 C39 C32 -0.1(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 O1 -178.41(16) . . . . ?
C30 C31 C32 C39 0.6(3) . . . . ?
C31 C32 C39 B4 -178.32(16) . . . . ?
C31 C32 C39 C28 -0.4(3) . . . . ?
C32 O1 C2 C1 -179.62(15) . . . . ?
C32 O1 C2 C3 1.1(2) . . . . ?
C33 C3 B4 C5 3.1(2) . . . . ?
C33 C3 B4 C39 -179.28(16) . . . . ?
C33 C34 C35 C1 -0.3(3) . . . . ?
C34 C33 C36 C6 177.32(15) . . . . ?
C34 C33 C36 C37 55.3(2) . . . . ?
C34 C33 C36 C38 -62.2(2) . . . . ?
C35 C1 C2 O1 -177.50(16) . . . . ?
C35 C1 C2 C3 1.7(3) . . . . ?
C36 C6 C7 C8 179.24(15) . . . . ?
C36 C33 C34 C35 -178.38(17) . . . . ?
C39 B4 C5 C6 -177.64(15) . . . . ?
C39 B4 C5 C26 -0.3(2) . . . . ?
C39 C28 C29 C30 0.5(3) . . . . ?
C40 C27 C28 C29 -49.6(2) . . . . ?
C40 C27 C28 C39 131.85(17) . . . . ?
C41 C27 C28 C29 68.5(2) . . . . ?
C41 C27 C28 C39 -110.05(18) . . . . ?
C42 C26 C27 C28 171.30(15) . . . . ?
C42 C26 C27 C40 48.7(2) . . . . ?
C42 C26 C27 C41 -69.6(2) . . . . ?
C43 N1 C8 C7 -94.01(19) . . . . ?
C43 N1 C8 C42 86.38(19) . . . . ?
C43 N1 C9 C10 -20.1(2) . . . . ?
C43 N1 C9 C25 161.80(15) . . . . ?
C43 C44 C45 C46 -0.9(2) . . . . ?
C44 C43 C48 C11 -167.85(14) . . . . ?
C44 C43 C48 C47 4.5(2) . . . . ?
C44 C45 C46 C47 2.9(2) . . . . ?
C45 C46 C47 C48 -1.0(2) . . . . ?
C46 C47 C48 C11 169.39(15) . . . . ?
C46 C47 C48 C43 -2.7(2) . . . . ?
C48 C11 C12 C13 -164.14(16) . . . . ?
C48 C11 C12 C21 14.3(2) . . . . ?
C48 C11 C19 C18 61.4(2) . . . . ?
C48 C11 C19 C49 -115.70(17) . . . . ?
C48 C43 C44 C45 -2.8(2) . . . . ?
C50 C16 C17 C18 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_lzy_lc_bopaz_150k_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2307421'
loop_
_audit_author_name
_audit_author_address
'BOCPC and BOCPSi'
;Sichuan University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H38 B N O S'
_chemical_formula_sum            'C48 H38 B N O S'
_chemical_formula_weight         687.66
_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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.072(3)
_cell_length_b                   9.2591(16)
_cell_length_c                   42.868(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.026(11)
_cell_angle_gamma                90
_cell_volume                     7163(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.272
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7571.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            22927
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3967
_reflns_number_total             6217
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.047
_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)+(0.0971P)²+14.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2243
_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), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C40(H40), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_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 -0.16448(6) 0.87009(12) 0.18936(2) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.11845(16) 0.1290(3) 0.00868(6) 0.0295(7) Uani 1 1 d . . . . .
N1 N -0.09716(18) 0.6644(3) 0.13793(7) 0.0202(7) Uani 1 1 d . . . . .
C1 C 0.0165(3) 0.1361(5) -0.02787(10) 0.0320(11) Uani 1 1 d . . . . .
H1 H 0.0438 0.0816 -0.0421 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0471(2) 0.1754(5) 0.00113(10) 0.0267(10) Uani 1 1 d . . . . .
C3 C 0.0073(2) 0.2579(4) 0.02179(9) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.0075(2) 0.3992(4) 0.07434(9) 0.0178(8) Uani 1 1 d . . . . .
C6 C -0.0670(2) 0.4393(4) 0.06749(8) 0.0198(9) Uani 1 1 d . . . . .
C7 C -0.1013(2) 0.5267(4) 0.08876(9) 0.0220(9) Uani 1 1 d . . . . .
H7 H -0.1513 0.5559 0.0848 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0620(2) 0.5713(4) 0.11598(9) 0.0209(9) Uani 1 1 d . . . . .
C9 C -0.1418(2) 0.5977(4) 0.16012(9) 0.0188(8) Uani 1 1 d . . . . .
C10 C -0.1768(2) 0.6738(4) 0.18330(9) 0.0203(9) Uani 1 1 d . . . . .
C11 C -0.1169(2) 0.9057(5) 0.22871(9) 0.0238(9) Uani 1 1 d . . . . .
C12 C -0.0804(3) 0.7965(6) 0.24490(11) 0.0402(12) Uani 1 1 d . . . . .
H12 H -0.0834 0.7007 0.2370 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0389(3) 0.8237(7) 0.27282(11) 0.0502(14) Uani 1 1 d . . . . .
H13 H -0.0137 0.7468 0.2835 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0346(3) 0.9598(6) 0.28467(11) 0.0434(13) Uani 1 1 d . . . . .
H14 H -0.0062 0.9781 0.3035 0.052 Uiso 1 1 calc R U . . .
C15 C -0.3964(3) 1.0932(5) 0.17762(13) 0.0422(12) Uani 1 1 d . . . . .
H15 H -0.4443 1.1348 0.1750 0.051 Uiso 1 1 calc R U . . .
C16 C -0.3713(3) 1.0434(6) 0.20644(13) 0.0460(14) Uani 1 1 d . . . . .
H16 H -0.4021 1.0495 0.2237 0.055 Uiso 1 1 calc R U . . .
C17 C -0.3000(3) 0.9834(5) 0.21035(11) 0.0353(11) Uani 1 1 d . . . . .
H17 H -0.2825 0.9512 0.2305 0.042 Uiso 1 1 calc R U . . .
C18 C -0.2550(2) 0.9703(4) 0.18558(9) 0.0214(9) Uani 1 1 d . . . . .
C19 C -0.2817(2) 1.0209(5) 0.15631(10) 0.0271(10) Uani 1 1 d . . . . .
H19 H -0.2519 1.0130 0.1388 0.032 Uiso 1 1 calc R U . . .
C20 C -0.3524(3) 1.0830(5) 0.15283(11) 0.0353(11) Uani 1 1 d . . . . .
H20 H -0.3699 1.1184 0.1330 0.042 Uiso 1 1 calc R U . . .
C21 C -0.2230(2) 0.5981(4) 0.20313(9) 0.0248(9) Uani 1 1 d . . . . .
H21 H -0.2478 0.6498 0.2186 0.030 Uiso 1 1 calc R U . . .
C22 C -0.2331(2) 0.4511(5) 0.20066(10) 0.0301(10) Uani 1 1 d . . . . .
H22 H -0.2644 0.4017 0.2142 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1972(2) 0.3772(5) 0.17819(10) 0.0273(10) Uani 1 1 d . . . . .
H23 H -0.2038 0.2757 0.1764 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1517(2) 0.4470(5) 0.15816(10) 0.0260(10) Uani 1 1 d . . . . .
H24 H -0.1269 0.3932 0.1430 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0663(2) 0.3012(5) 0.01395(9) 0.0261(10) Uani 1 1 d . . . . .
C26 C -0.1116(2) 0.3834(5) 0.03785(9) 0.0233(9) Uani 1 1 d . . . . .
C27 C -0.1701(3) 0.2776(5) 0.04923(10) 0.0352(11) Uani 1 1 d . . . . .
H27A H -0.1453 0.1944 0.0593 0.053 Uiso 1 1 calc R U . . .
H27B H -0.2018 0.2447 0.0314 0.053 Uiso 1 1 calc R U . . .
H27C H -0.2005 0.3265 0.0643 0.053 Uiso 1 1 calc R U . . .
C28 C -0.1508(3) 0.5126(5) 0.02149(10) 0.0370(12) Uani 1 1 d . . . . .
H28A H -0.1846 0.5577 0.0358 0.056 Uiso 1 1 calc R U . . .
H28B H -0.1791 0.4789 0.0027 0.056 Uiso 1 1 calc R U . . .
H28C H -0.1138 0.5834 0.0155 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0970(2) 0.2602(5) -0.01530(10) 0.0314(10) Uani 1 1 d . . . . .
H29 H -0.1463 0.2877 -0.0215 0.038 Uiso 1 1 calc R U . . .
C30 C -0.0557(3) 0.1795(5) -0.03535(10) 0.0359(11) Uani 1 1 d . . . . .
H30 H -0.0778 0.1527 -0.0551 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1554(2) 0.1650(5) 0.03685(10) 0.0273(10) Uani 1 1 d . . . . .
C32 C 0.2259(3) 0.1076(5) 0.04266(11) 0.0333(11) Uani 1 1 d . . . . .
H32 H 0.2476 0.0460 0.0280 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2632(2) 0.1433(5) 0.07053(10) 0.0333(11) Uani 1 1 d . . . . .
H33 H 0.3111 0.1040 0.0750 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2330(2) 0.2349(5) 0.09230(10) 0.0290(10) Uani 1 1 d . . . . .
H34 H 0.2606 0.2576 0.1112 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1627(2) 0.2933(4) 0.08650(9) 0.0212(9) Uani 1 1 d . . . . .
C36 C 0.1292(2) 0.4001(4) 0.10917(9) 0.0232(9) Uani 1 1 d . . . . .
C37 C 0.1359(2) 0.3372(6) 0.14262(10) 0.0352(11) Uani 1 1 d . . . . .
H37A H 0.1070 0.2478 0.1434 0.053 Uiso 1 1 calc R U . . .
H37B H 0.1170 0.4074 0.1573 0.053 Uiso 1 1 calc R U . . .
H37C H 0.1881 0.3164 0.1483 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1746(2) 0.5413(5) 0.10771(12) 0.0373(12) Uani 1 1 d . . . . .
H38A H 0.2267 0.5213 0.1138 0.056 Uiso 1 1 calc R U . . .
H38B H 0.1550 0.6125 0.1220 0.056 Uiso 1 1 calc R U . . .
H38C H 0.1710 0.5795 0.0864 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0468(2) 0.4429(4) 0.10183(9) 0.0204(9) Uani 1 1 d . . . . .
C40 C 0.0112(2) 0.5310(4) 0.12258(9) 0.0210(9) Uani 1 1 d . . . . .
H40 H 0.0368 0.5636 0.1412 0.025 Uiso 1 1 calc R U . . .
C41 C 0.1235(2) 0.2556(4) 0.05843(9) 0.0238(9) Uani 1 1 d . . . . .
C42 C -0.0816(2) 0.8143(4) 0.13554(8) 0.0185(8) Uani 1 1 d . . . . .
C43 C -0.1052(2) 0.9173(4) 0.15693(9) 0.0198(8) Uani 1 1 d . . . . .
C44 C -0.0849(2) 1.0613(5) 0.15281(10) 0.0274(10) Uani 1 1 d . . . . .
H44 H -0.1000 1.1309 0.1675 0.033 Uiso 1 1 calc R U . . .
C45 C -0.0439(2) 1.1070(5) 0.12844(10) 0.0280(10) Uani 1 1 d . . . . .
H45 H -0.0309 1.2058 0.1263 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0223(2) 1.0043(5) 0.10715(9) 0.0239(9) Uani 1 1 d . . . . .
H46 H 0.0053 1.0334 0.0900 0.029 Uiso 1 1 calc R U . . .
C47 C -0.0402(2) 0.8609(5) 0.11055(9) 0.0234(9) Uani 1 1 d . . . . .
H47 H -0.0243 0.7924 0.0958 0.028 Uiso 1 1 calc R U . . .
C48 C -0.1135(3) 1.0429(5) 0.24129(11) 0.0348(11) Uani 1 1 d . . . . .
H48 H -0.1398 1.1194 0.2309 0.042 Uiso 1 1 calc R U . . .
C49 C -0.0716(3) 1.0711(6) 0.26922(11) 0.0441(13) Uani 1 1 d . . . . .
H49 H -0.0688 1.1664 0.2774 0.053 Uiso 1 1 calc R U . . .
B4 B 0.0458(3) 0.3058(5) 0.05170(10) 0.0214(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 C10 1.848(4) . ?
S1 C11 1.881(4) . ?
S1 C18 1.880(4) . ?
S1 C43 1.852(4) . ?
O1 C2 1.381(5) . ?
O1 C31 1.389(5) . ?
N1 C8 1.447(5) . ?
N1 C9 1.420(5) . ?
N1 C42 1.421(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C1 C30 1.386(7) . ?
C2 C3 1.398(6) . ?
C3 C25 1.412(6) . ?
C3 B4 1.494(6) . ?
C5 C6 1.412(5) . ?
C5 C39 1.403(5) . ?
C5 B4 1.496(6) . ?
C6 C7 1.389(5) . ?
C6 C26 1.557(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 C40 1.389(6) . ?
C9 C10 1.396(5) . ?
C9 C24 1.409(6) . ?
C10 C21 1.410(5) . ?
C11 C12 1.375(6) . ?
C11 C48 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(7) . ?
C14 H14 0.9500 . ?
C14 C49 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(7) . ?
C15 C20 1.363(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 C19 1.401(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.545(6) . ?
C25 C29 1.397(6) . ?
C26 C27 1.540(6) . ?
C26 C28 1.540(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(6) . ?
C31 C41 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 C36 1.533(6) . ?
C35 C41 1.407(6) . ?
C36 C37 1.546(6) . ?
C36 C38 1.547(6) . ?
C36 C39 1.557(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C41 B4 1.494(6) . ?
C42 C43 1.405(5) . ?
C42 C47 1.407(5) . ?
C43 C44 1.396(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.407(6) . ?
C49 H49 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
C10 S1 C11 110.13(18) . . ?
C10 S1 C18 112.08(18) . . ?
C10 S1 C43 101.35(18) . . ?
C18 S1 C11 110.18(18) . . ?
C43 S1 C11 112.13(18) . . ?
C43 S1 C18 110.72(18) . . ?
C2 O1 C31 121.9(3) . . ?
C9 N1 C8 117.4(3) . . ?
C9 N1 C42 126.5(3) . . ?
C42 N1 C8 116.1(3) . . ?
C2 C1 H1 121.3 . . ?
C2 C1 C30 117.3(4) . . ?
C30 C1 H1 121.3 . . ?
O1 C2 C1 116.9(4) . . ?
O1 C2 C3 121.8(4) . . ?
C1 C2 C3 121.2(4) . . ?
C2 C3 C25 120.9(4) . . ?
C2 C3 B4 118.3(4) . . ?
C25 C3 B4 120.7(4) . . ?
C6 C5 B4 119.1(4) . . ?
C39 C5 C6 122.2(3) . . ?
C39 C5 B4 118.7(4) . . ?
C5 C6 C26 121.9(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C26 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 N1 119.9(4) . . ?
C40 C8 N1 118.2(3) . . ?
C40 C8 C7 121.8(4) . . ?
C10 C9 N1 123.5(3) . . ?
C10 C9 C24 118.8(4) . . ?
C24 C9 N1 117.7(3) . . ?
C9 C10 S1 122.7(3) . . ?
C9 C10 C21 118.9(4) . . ?
C21 C10 S1 118.4(3) . . ?
C12 C11 S1 120.5(3) . . ?
C12 C11 C48 118.0(4) . . ?
C48 C11 S1 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C49 119.8(4) . . ?
C49 C14 H14 120.1 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C20 C15 C16 120.0(4) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 S1 121.6(3) . . ?
C17 C18 C19 118.1(4) . . ?
C19 C18 S1 120.0(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.7(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C10 C21 H21 119.1 . . ?
C22 C21 C10 121.7(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C9 C24 H24 119.9 . . ?
C23 C24 C9 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C3 C25 C26 120.5(4) . . ?
C29 C25 C3 117.5(4) . . ?
C29 C25 C26 122.0(4) . . ?
C25 C26 C6 115.8(3) . . ?
C27 C26 C6 106.7(3) . . ?
C27 C26 C25 107.1(3) . . ?
C27 C26 C28 109.3(4) . . ?
C28 C26 C6 108.6(3) . . ?
C28 C26 C25 109.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 120.0 . . ?
C30 C29 C25 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C1 C30 C29 123.0(4) . . ?
C1 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
O1 C31 C32 117.2(4) . . ?
O1 C31 C41 121.7(4) . . ?
C32 C31 C41 121.1(4) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.7(4) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.3(4) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 C41 118.0(4) . . ?
C41 C35 C36 120.3(3) . . ?
C35 C36 C37 109.3(3) . . ?
C35 C36 C38 106.9(3) . . ?
C35 C36 C39 116.2(3) . . ?
C37 C36 C38 109.9(4) . . ?
C37 C36 C39 108.1(3) . . ?
C38 C36 C39 106.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C39 C36 122.2(3) . . ?
C40 C39 C5 118.4(4) . . ?
C40 C39 C36 119.4(3) . . ?
C8 C40 C39 119.7(4) . . ?
C8 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C31 C41 C35 120.7(4) . . ?
C31 C41 B4 118.4(4) . . ?
C35 C41 B4 120.9(4) . . ?
C43 C42 N1 123.2(3) . . ?
C43 C42 C47 118.7(4) . . ?
C47 C42 N1 118.0(3) . . ?
C42 C43 S1 122.5(3) . . ?
C44 C43 S1 119.1(3) . . ?
C44 C43 C42 118.3(4) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 C43 123.0(4) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 117.9(4) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 120.9(4) . . ?
C46 C47 H47 119.5 . . ?
C11 C48 H48 119.5 . . ?
C11 C48 C49 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C14 C49 C48 119.7(5) . . ?
C14 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C3 B4 C5 121.2(4) . . ?
C3 B4 C41 117.7(4) . . ?
C41 B4 C5 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 C10 C21 C22 -178.0(3) . . . . ?
S1 C11 C12 C13 174.0(4) . . . . ?
S1 C11 C48 C49 -173.6(4) . . . . ?
S1 C18 C19 C20 173.7(3) . . . . ?
S1 C43 C44 C45 -176.8(4) . . . . ?
O1 C2 C3 C25 -178.4(4) . . . . ?
O1 C2 C3 B4 4.8(6) . . . . ?
O1 C31 C32 C33 179.7(4) . . . . ?
O1 C31 C41 C35 -178.5(4) . . . . ?
O1 C31 C41 B4 4.3(6) . . . . ?
N1 C8 C40 C39 -179.4(3) . . . . ?
N1 C9 C10 S1 -3.8(5) . . . . ?
N1 C9 C10 C21 176.7(4) . . . . ?
N1 C9 C24 C23 -177.1(4) . . . . ?
N1 C42 C43 S1 -3.9(5) . . . . ?
N1 C42 C43 C44 178.2(4) . . . . ?
N1 C42 C47 C46 -179.1(4) . . . . ?
C1 C2 C3 C25 1.4(7) . . . . ?
C1 C2 C3 B4 -175.4(4) . . . . ?
C2 O1 C31 C32 177.4(4) . . . . ?
C2 O1 C31 C41 -3.0(6) . . . . ?
C2 C1 C30 C29 0.6(7) . . . . ?
C2 C3 C25 C26 175.8(4) . . . . ?
C2 C3 C25 C29 -0.9(6) . . . . ?
C2 C3 B4 C5 177.6(4) . . . . ?
C2 C3 B4 C41 -3.2(6) . . . . ?
C3 C25 C26 C6 11.2(6) . . . . ?
C3 C25 C26 C27 -107.6(4) . . . . ?
C3 C25 C26 C28 134.2(4) . . . . ?
C3 C25 C29 C30 0.3(7) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C5 C6 C26 C25 -9.1(5) . . . . ?
C5 C6 C26 C27 110.0(4) . . . . ?
C5 C6 C26 C28 -132.3(4) . . . . ?
C5 C39 C40 C8 1.1(6) . . . . ?
C6 C5 C39 C36 -179.2(4) . . . . ?
C6 C5 C39 C40 -1.3(6) . . . . ?
C6 C5 B4 C3 1.6(6) . . . . ?
C6 C5 B4 C41 -177.6(4) . . . . ?
C6 C7 C8 N1 178.9(4) . . . . ?
C6 C7 C8 C40 0.1(6) . . . . ?
C7 C6 C26 C25 173.6(4) . . . . ?
C7 C6 C26 C27 -67.4(5) . . . . ?
C7 C6 C26 C28 50.4(5) . . . . ?
C7 C8 C40 C39 -0.6(6) . . . . ?
C8 N1 C9 C10 177.7(4) . . . . ?
C8 N1 C9 C24 -3.1(5) . . . . ?
C8 N1 C42 C43 -173.6(4) . . . . ?
C8 N1 C42 C47 6.2(5) . . . . ?
C9 N1 C8 C7 84.0(4) . . . . ?
C9 N1 C8 C40 -97.2(4) . . . . ?
C9 N1 C42 C43 4.6(6) . . . . ?
C9 N1 C42 C47 -175.7(4) . . . . ?
C9 C10 C21 C22 1.5(6) . . . . ?
C10 S1 C11 C12 16.3(4) . . . . ?
C10 S1 C11 C48 -167.9(3) . . . . ?
C10 S1 C18 C17 84.6(4) . . . . ?
C10 S1 C18 C19 -88.7(4) . . . . ?
C10 S1 C43 C42 0.1(4) . . . . ?
C10 S1 C43 C44 178.0(3) . . . . ?
C10 C9 C24 C23 2.2(6) . . . . ?
C10 C21 C22 C23 -0.2(6) . . . . ?
C11 S1 C10 C9 -115.3(3) . . . . ?
C11 S1 C10 C21 64.2(4) . . . . ?
C11 S1 C18 C17 -38.4(4) . . . . ?
C11 S1 C18 C19 148.3(3) . . . . ?
C11 S1 C43 C42 117.5(3) . . . . ?
C11 S1 C43 C44 -64.5(4) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C11 C48 C49 C14 -1.3(7) . . . . ?
C12 C11 C48 C49 2.3(7) . . . . ?
C12 C13 C14 C49 0.4(8) . . . . ?
C13 C14 C49 C48 -0.1(8) . . . . ?
C15 C16 C17 C18 -1.5(8) . . . . ?
C16 C15 C20 C19 0.5(8) . . . . ?
C16 C17 C18 S1 -172.4(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 S1 C10 C9 121.6(3) . . . . ?
C18 S1 C10 C21 -58.9(4) . . . . ?
C18 S1 C11 C12 140.4(4) . . . . ?
C18 S1 C11 C48 -43.7(4) . . . . ?
C18 S1 C43 C42 -118.9(3) . . . . ?
C18 S1 C43 C44 59.0(4) . . . . ?
C18 C19 C20 C15 -1.0(7) . . . . ?
C20 C15 C16 C17 0.7(8) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C9 -0.9(6) . . . . ?
C24 C9 C10 S1 177.0(3) . . . . ?
C24 C9 C10 C21 -2.5(5) . . . . ?
C25 C3 B4 C5 0.7(6) . . . . ?
C25 C3 B4 C41 179.9(4) . . . . ?
C25 C29 C30 C1 -0.1(7) . . . . ?
C26 C6 C7 C8 177.2(4) . . . . ?
C26 C25 C29 C30 -176.4(4) . . . . ?
C29 C25 C26 C6 -172.2(4) . . . . ?
C29 C25 C26 C27 69.0(5) . . . . ?
C29 C25 C26 C28 -49.2(5) . . . . ?
C30 C1 C2 O1 178.6(4) . . . . ?
C30 C1 C2 C3 -1.2(7) . . . . ?
C31 O1 C2 C1 178.4(4) . . . . ?
C31 O1 C2 C3 -1.8(6) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C31 C41 B4 C3 -1.2(6) . . . . ?
C31 C41 B4 C5 178.0(4) . . . . ?
C32 C31 C41 C35 1.1(6) . . . . ?
C32 C31 C41 B4 -176.0(4) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -177.1(4) . . . . ?
C33 C34 C35 C41 0.6(6) . . . . ?
C34 C35 C36 C37 -50.4(5) . . . . ?
C34 C35 C36 C38 68.5(5) . . . . ?
C34 C35 C36 C39 -173.1(4) . . . . ?
C34 C35 C41 C31 -1.4(6) . . . . ?
C34 C35 C41 B4 175.6(4) . . . . ?
C35 C36 C39 C5 -6.6(5) . . . . ?
C35 C36 C39 C40 175.4(4) . . . . ?
C35 C41 B4 C3 -178.4(4) . . . . ?
C35 C41 B4 C5 0.9(6) . . . . ?
C36 C35 C41 C31 176.3(4) . . . . ?
C36 C35 C41 B4 -6.6(6) . . . . ?
C36 C39 C40 C8 179.1(4) . . . . ?
C37 C36 C39 C5 -129.9(4) . . . . ?
C37 C36 C39 C40 52.1(5) . . . . ?
C38 C36 C39 C5 112.2(4) . . . . ?
C38 C36 C39 C40 -65.8(5) . . . . ?
C39 C5 C6 C7 0.8(6) . . . . ?
C39 C5 C6 C26 -176.5(3) . . . . ?
C39 C5 B4 C3 -178.9(4) . . . . ?
C39 C5 B4 C41 1.9(6) . . . . ?
C41 C31 C32 C33 0.1(7) . . . . ?
C41 C35 C36 C37 131.9(4) . . . . ?
C41 C35 C36 C38 -109.2(4) . . . . ?
C41 C35 C36 C39 9.3(5) . . . . ?
C42 N1 C8 C7 -97.6(4) . . . . ?
C42 N1 C8 C40 81.2(4) . . . . ?
C42 N1 C9 C10 -0.5(6) . . . . ?
C42 N1 C9 C24 178.7(4) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 S1 C10 C9 3.5(4) . . . . ?
C43 S1 C10 C21 -177.0(3) . . . . ?
C43 S1 C11 C12 -95.7(4) . . . . ?
C43 S1 C11 C48 80.1(4) . . . . ?
C43 S1 C18 C17 -163.0(4) . . . . ?
C43 S1 C18 C19 23.7(4) . . . . ?
C43 C42 C47 C46 0.6(6) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C45 C46 C47 -1.0(6) . . . . ?
C45 C46 C47 C42 0.7(6) . . . . ?
C47 C42 C43 S1 176.4(3) . . . . ?
C47 C42 C43 C44 -1.5(5) . . . . ?
C48 C11 C12 C13 -2.0(7) . . . . ?
B4 C3 C25 C26 -7.4(6) . . . . ?
B4 C3 C25 C29 175.9(4) . . . . ?
B4 C5 C6 C7 -179.7(4) . . . . ?
B4 C5 C6 C26 3.0(6) . . . . ?
B4 C5 C39 C36 1.3(6) . . . . ?
B4 C5 C39 C40 179.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
