# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_536_1121a
_database_code_depnum_ccdc_archive 'CCDC 2025164'
loop_
_audit_author_name
_audit_author_address
'Hiromi Ota'
;Okayama Univerisity
Japan
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H35 B O3 Se'
_chemical_formula_moiety         'C30 H35 B O3 Se'
_chemical_formula_weight         533.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.574(2)
_cell_length_b                   10.8402(14)
_cell_length_c                   12.7623(14)
_cell_angle_alpha                70.58(3)
_cell_angle_beta                 82.10(3)
_cell_angle_gamma                86.46(4)
_cell_volume                     1366.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4525
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556.00
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.919

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21055
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6208
_reflns_number_gt                5365
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1563
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6208
_refine_ls_number_parameters     321
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1065P)²+1.0529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Se11 Se 0.84691(4) 1.02810(4) 0.61601(3) 0.02447(16) Uani 1 1 d . . . . .
O31 O 0.5321(4) 1.1591(3) 0.6232(2) 0.0377(8) Uani 1 1 d . . . . .
O32 O 0.5233(4) 1.0391(3) 0.8060(3) 0.0400(9) Uani 1 1 d . . . . .
O41 O 0.2541(3) 0.4917(3) 0.9064(3) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.7290(4) 0.8886(4) 0.6360(3) 0.0192(7) Uani 1 1 d . . . . .
C2 C 0.5850(4) 0.9127(4) 0.6676(3) 0.0194(8) Uani 1 1 d . . . . .
C3 C 0.6412(4) 0.9275(4) 0.5474(3) 0.0232(8) Uani 1 1 d . . . . .
H3A H 0.620427 0.860076 0.516136 0.028 Uiso 1 1 calc R U . . .
H3B H 0.648461 1.017207 0.492872 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9399(4) 0.9569(4) 0.7428(4) 0.0262(9) Uani 1 1 d . . . . .
C12 C 1.0711(4) 0.9444(4) 0.7231(4) 0.0316(10) Uani 1 1 d . . . . .
H12 H 1.112213 0.966513 0.648436 0.038 Uiso 1 1 calc R U . . .
C13 C 1.1432(5) 0.8995(5) 0.8121(5) 0.0397(11) Uani 1 1 d . . . . .
H13 H 1.233441 0.891927 0.798100 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0831(5) 0.8654(5) 0.9222(5) 0.0435(12) Uani 1 1 d . . . . .
H14 H 1.131718 0.834124 0.983440 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9504(5) 0.8782(6) 0.9407(4) 0.0416(12) Uani 1 1 d . . . . .
H15 H 0.908663 0.853634 1.015277 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8790(4) 0.9257(5) 0.8526(4) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.789193 0.937169 0.866384 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7835(4) 0.7510(4) 0.6741(3) 0.0203(8) Uani 1 1 d . . . . .
H21A H 0.714471 0.689526 0.682225 0.024 Uiso 1 1 calc R U . . .
H21B H 0.810005 0.733448 0.749199 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8972(4) 0.7204(4) 0.5980(3) 0.0239(8) Uani 1 1 d . . . . .
H22A H 0.873054 0.738048 0.522019 0.029 Uiso 1 1 calc R U . . .
H22B H 0.969215 0.777570 0.591952 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9379(4) 0.5787(4) 0.6453(3) 0.0214(8) Uani 1 1 d . . . . .
C24 C 1.0133(4) 0.5370(4) 0.7315(4) 0.0276(9) Uani 1 1 d . . . . .
H24 H 1.044554 0.599122 0.759014 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0437(4) 0.4054(4) 0.7782(4) 0.0325(10) Uani 1 1 d . . . . .
H25 H 1.096558 0.378584 0.836589 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9979(4) 0.3127(4) 0.7407(4) 0.0336(10) Uani 1 1 d . . . . .
H26 H 1.017873 0.222562 0.773767 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9230(4) 0.3528(4) 0.6549(4) 0.0339(10) Uani 1 1 d . . . . .
H27 H 0.891526 0.290192 0.628043 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8934(4) 0.4846(4) 0.6076(4) 0.0274(9) Uani 1 1 d . . . . .
H28 H 0.841854 0.511134 0.548292 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4851(4) 1.2508(4) 0.6810(3) 0.0235(8) Uani 1 1 d . . . . .
C32 C 0.5651(5) 1.3713(5) 0.6318(5) 0.0432(13) Uani 1 1 d . . . . .
H32A H 0.538851 1.432766 0.672597 0.052 Uiso 1 1 calc R U . . .
H32B H 0.553407 1.412806 0.552753 0.052 Uiso 1 1 calc R U . . .
H32C H 0.655314 1.346966 0.637842 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3493(5) 1.2854(6) 0.6562(5) 0.0467(13) Uani 1 1 d . . . . .
H33A H 0.314508 1.350715 0.690692 0.056 Uiso 1 1 calc R U . . .
H33B H 0.297337 1.206704 0.686830 0.056 Uiso 1 1 calc R U . . .
H33C H 0.348078 1.321346 0.575023 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4983(4) 1.1726(4) 0.8066(3) 0.0248(8) Uani 1 1 d . . . . .
C35 C 0.6136(7) 1.2074(7) 0.8493(5) 0.0615(18) Uani 1 1 d . . . . .
H35A H 0.619259 1.148922 0.925853 0.074 Uiso 1 1 calc R U . . .
H35B H 0.604808 1.298150 0.848722 0.074 Uiso 1 1 calc R U . . .
H35C H 0.691192 1.197706 0.800769 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3816(6) 1.1692(6) 0.8907(5) 0.0590(17) Uani 1 1 d . . . . .
H36A H 0.401976 1.119860 0.966177 0.071 Uiso 1 1 calc R U . . .
H36B H 0.311743 1.126865 0.873365 0.071 Uiso 1 1 calc R U . . .
H36C H 0.355677 1.258776 0.887028 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5022(4) 0.7961(4) 0.7307(3) 0.0200(8) Uani 1 1 d . . . . .
C42 C 0.4904(4) 0.7497(4) 0.8482(3) 0.0235(8) Uani 1 1 d . . . . .
H42 H 0.538376 0.788243 0.886621 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4084(4) 0.6468(4) 0.9090(3) 0.0259(9) Uani 1 1 d . . . . .
H43 H 0.401184 0.615085 0.988416 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3379(4) 0.5912(4) 0.8533(4) 0.0259(9) Uani 1 1 d . . . . .
C45 C 0.3504(4) 0.6355(4) 0.7381(3) 0.0235(8) Uani 1 1 d . . . . .
H45 H 0.303162 0.595868 0.700042 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4321(4) 0.7384(4) 0.6765(3) 0.0201(8) Uani 1 1 d . . . . .
H46 H 0.439277 0.768674 0.597059 0.024 Uiso 1 1 calc R U . . .
C47 C 0.2197(5) 0.4623(6) 1.0238(4) 0.0471(14) Uani 1 1 d . . . . .
H47A H 0.296593 0.438806 1.061723 0.056 Uiso 1 1 calc R U . . .
H47B H 0.160898 0.388708 1.051845 0.056 Uiso 1 1 calc R U . . .
H47C H 0.177903 0.538972 1.038810 0.056 Uiso 1 1 calc R U . . .
B31 B 0.5486(4) 1.0389(4) 0.6990(4) 0.0189(8) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Se11 C11 1.922(5) . ?
Se11 C1 1.949(4) . ?
O31 B31 1.358(5) . ?
O31 C31 1.450(5) . ?
O32 B31 1.356(5) . ?
O32 C34 1.456(5) . ?
O41 C44 1.370(5) . ?
O41 C47 1.424(6) . ?
C1 C3 1.497(6) . ?
C1 C21 1.510(5) . ?
C1 C2 1.549(5) . ?
C2 C41 1.509(5) . ?
C2 C3 1.526(5) . ?
C2 B31 1.561(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.382(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.531(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.511(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.385(6) . ?
C23 C28 1.393(6) . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C31 C32 1.504(6) . ?
C31 C33 1.511(6) . ?
C31 C34 1.565(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.513(6) . ?
C34 C35 1.518(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C46 1.380(5) . ?
C41 C42 1.405(5) . ?
C42 C43 1.399(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(6) . ?
C45 C46 1.398(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C11 Se11 C1 102.34(17) . . ?
B31 O31 C31 109.8(3) . . ?
B31 O32 C34 109.8(3) . . ?
C44 O41 C47 117.4(4) . . ?
C3 C1 C21 120.2(3) . . ?
C3 C1 C2 60.1(2) . . ?
C21 C1 C2 119.4(3) . . ?
C3 C1 Se11 111.1(3) . . ?
C21 C1 Se11 115.9(3) . . ?
C2 C1 Se11 118.2(2) . . ?
C41 C2 C3 117.9(3) . . ?
C41 C2 C1 118.5(3) . . ?
C3 C2 C1 58.2(3) . . ?
C41 C2 B31 115.2(3) . . ?
C3 C2 B31 118.6(3) . . ?
C1 C2 B31 116.6(3) . . ?
C1 C3 C2 61.7(3) . . ?
C1 C3 H3A 117.6 . . ?
C2 C3 H3A 117.6 . . ?
C1 C3 H3B 117.6 . . ?
C2 C3 H3B 117.6 . . ?
H3A C3 H3B 114.7 . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 Se11 118.2(3) . . ?
C16 C11 Se11 121.7(3) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C1 C21 C22 116.3(3) . . ?
C1 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
C1 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 110.0(3) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 118.0(4) . . ?
C24 C23 C22 121.5(4) . . ?
C28 C23 C22 120.4(4) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
O31 C31 C32 107.8(4) . . ?
O31 C31 C33 106.3(4) . . ?
C32 C31 C33 109.3(4) . . ?
O31 C31 C34 103.5(3) . . ?
C32 C31 C34 114.7(4) . . ?
C33 C31 C34 114.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O32 C34 C36 107.1(4) . . ?
O32 C34 C35 105.1(4) . . ?
C36 C34 C35 109.0(5) . . ?
O32 C34 C31 103.1(3) . . ?
C36 C34 C31 116.9(4) . . ?
C35 C34 C31 114.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C41 C42 119.0(4) . . ?
C46 C41 C2 121.8(3) . . ?
C42 C41 C2 119.1(4) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O41 C44 C45 116.5(4) . . ?
O41 C44 C43 123.6(4) . . ?
C45 C44 C43 119.9(4) . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.3(3) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
O41 C47 H47A 109.5 . . ?
O41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O32 B31 O31 112.3(4) . . ?
O32 B31 C2 123.4(4) . . ?
O31 B31 C2 124.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C41 106.8(4) . . . . ?
C21 C1 C2 C41 -3.1(5) . . . . ?
Se11 C1 C2 C41 -153.8(3) . . . . ?
C21 C1 C2 C3 -110.0(4) . . . . ?
Se11 C1 C2 C3 99.4(3) . . . . ?
C3 C1 C2 B31 -108.6(4) . . . . ?
C21 C1 C2 B31 141.4(4) . . . . ?
Se11 C1 C2 B31 -9.2(4) . . . . ?
C21 C1 C3 C2 108.7(4) . . . . ?
Se11 C1 C3 C2 -111.2(3) . . . . ?
C41 C2 C3 C1 -107.9(4) . . . . ?
B31 C2 C3 C1 105.2(4) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
Se11 C11 C12 C13 176.8(3) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C14 C15 C16 C11 2.5(8) . . . . ?
C12 C11 C16 C15 -2.3(7) . . . . ?
Se11 C11 C16 C15 -178.3(4) . . . . ?
C3 C1 C21 C22 79.4(5) . . . . ?
C2 C1 C21 C22 149.8(4) . . . . ?
Se11 C1 C21 C22 -58.9(4) . . . . ?
C1 C21 C22 C23 -178.2(3) . . . . ?
C21 C22 C23 C24 -80.2(5) . . . . ?
C21 C22 C23 C28 95.7(4) . . . . ?
C28 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C24 C25 176.3(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C23 -0.1(7) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
C22 C23 C28 C27 -175.8(4) . . . . ?
B31 O31 C31 C32 131.7(4) . . . . ?
B31 O31 C31 C33 -111.2(4) . . . . ?
B31 O31 C31 C34 9.8(5) . . . . ?
B31 O32 C34 C36 135.0(4) . . . . ?
B31 O32 C34 C35 -109.2(4) . . . . ?
B31 O32 C34 C31 11.1(5) . . . . ?
O31 C31 C34 O32 -12.3(4) . . . . ?
C32 C31 C34 O32 -129.5(4) . . . . ?
C33 C31 C34 O32 103.0(4) . . . . ?
O31 C31 C34 C36 -129.4(5) . . . . ?
C32 C31 C34 C36 113.4(5) . . . . ?
C33 C31 C34 C36 -14.1(6) . . . . ?
O31 C31 C34 C35 101.3(5) . . . . ?
C32 C31 C34 C35 -15.9(6) . . . . ?
C33 C31 C34 C35 -143.4(5) . . . . ?
C3 C2 C41 C46 -28.6(5) . . . . ?
C1 C2 C41 C46 -95.6(4) . . . . ?
B31 C2 C41 C46 119.4(4) . . . . ?
C3 C2 C41 C42 155.1(4) . . . . ?
C1 C2 C41 C42 88.1(4) . . . . ?
B31 C2 C41 C42 -57.0(5) . . . . ?
C46 C41 C42 C43 -0.2(6) . . . . ?
C2 C41 C42 C43 176.2(4) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C47 O41 C44 C45 -167.5(4) . . . . ?
C47 O41 C44 C43 12.8(7) . . . . ?
C42 C43 C44 O41 -179.0(4) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
O41 C44 C45 C46 178.9(4) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C42 C41 C46 C45 0.2(6) . . . . ?
C2 C41 C46 C45 -176.1(3) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C34 O32 B31 O31 -5.7(5) . . . . ?
C34 O32 B31 C2 177.5(4) . . . . ?
C31 O31 B31 O32 -3.2(5) . . . . ?
C31 O31 B31 C2 173.7(4) . . . . ?
C41 C2 B31 O32 46.4(6) . . . . ?
C3 C2 B31 O32 -165.9(4) . . . . ?
C1 C2 B31 O32 -99.3(5) . . . . ?
C41 C2 B31 O31 -130.0(4) . . . . ?
C3 C2 B31 O31 17.7(6) . . . . ?
C1 C2 B31 O31 84.2(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
