# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_xcalibur
_audit_block_doi                 10.5517/ccdc.csd.cc1z7sgg
_database_code_depnum_ccdc_archive 'CCDC 1824736'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-05-12 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H33 B F2 N2 Se2'
_chemical_formula_moiety         'C34 H33 B F2 N2 Se2'
_chemical_formula_weight         676.37
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.1006(3)
_cell_length_b                   9.6520(3)
_cell_length_c                   37.8881(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2962.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17414
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      32.80
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368.00
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.666

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            39951
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_theta_max         32.673
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       56
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10397
_reflns_number_gt                8602
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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          0.0613
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0660
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10397
_refine_ls_number_parameters     377
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0239P)²] 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          0.002
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(4)

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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
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
Se1 Se 0.35562(5) 0.78199(3) 0.49310(2) 0.01449(7) Uani 1 1 d . . . . .
Se2 Se 0.64060(5) 0.56978(3) 0.75779(2) 0.01435(7) Uani 1 1 d . . . . .
F1 F 0.2266(2) 0.54118(19) 0.63252(5) 0.0154(4) Uani 1 1 d . . . . .
F2 F 0.4400(3) 0.40620(18) 0.61385(5) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.4975(3) 0.5895(3) 0.65519(7) 0.0111(5) Uani 1 1 d . . . . .
N4 N 0.4245(3) 0.6424(3) 0.59304(7) 0.0114(5) Uani 1 1 d . . . . .
C5 C 0.7078(4) 0.9240(3) 0.62744(8) 0.0099(6) Uani 1 1 d . . . . .
C6 C 0.5923(4) 0.7113(3) 0.65644(8) 0.0102(6) Uani 1 1 d . . . . .
C7 C 0.2342(4) 0.9528(3) 0.49614(9) 0.0147(7) Uani 1 1 d . . . . .
C8 C 0.6325(4) 1.0521(3) 0.63312(7) 0.0123(6) Uani 1 1 d . . . . .
C9 C 0.6617(4) 0.7233(3) 0.69082(8) 0.0106(6) Uani 1 1 d . . . . .
C10 C 0.4100(4) 0.7519(3) 0.54105(8) 0.0115(6) Uani 1 1 d . . . . .
C11 C 0.6052(4) 0.7956(3) 0.62637(8) 0.0105(6) Uani 1 1 d . . . . .
C12 C 0.5224(4) 0.7617(3) 0.59519(8) 0.0111(6) Uani 1 1 d . . . . .
C13 C 0.9702(4) 1.0362(4) 0.62088(9) 0.0167(7) Uani 1 1 d . . . . .
H13 H 1.0834 1.0310 0.6170 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7296(4) 1.1719(3) 0.63239(8) 0.0156(7) Uani 1 1 d . . . . .
H14 H 0.6804 1.2578 0.6361 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5133(4) 0.8318(3) 0.56224(8) 0.0115(6) Uani 1 1 d . . . . .
C16 C 0.8994(4) 1.1644(4) 0.62625(9) 0.0170(7) Uani 1 1 d . . . . .
C17 C 0.3557(4) 0.6361(3) 0.56076(8) 0.0118(6) Uani 1 1 d . . . . .
C18 C 0.9603(4) 0.7765(4) 0.61412(10) 0.0220(8) Uani 1 1 d . . . . .
H18A H 0.9198 0.7389 0.5923 0.026 Uiso 1 1 calc R U . . .
H18B H 0.9358 0.7136 0.6330 0.026 Uiso 1 1 calc R U . . .
H18C H 1.0775 0.7895 0.6125 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7483(4) 0.3924(3) 0.75529(9) 0.0136(6) Uani 1 1 d . . . . .
C20 C 0.5031(4) 0.5287(3) 0.68711(8) 0.0116(6) Uani 1 1 d . . . . .
C21 C 0.8136(4) 0.3370(3) 0.72433(9) 0.0166(7) Uani 1 1 d . . . . .
H21 H 0.8072 0.3868 0.7034 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7642(4) 0.8381(3) 0.70547(9) 0.0142(7) Uani 1 1 d . . . . .
H22A H 0.8580 0.8533 0.6905 0.017 Uiso 1 1 calc R U . . .
H22B H 0.8014 0.8137 0.7287 0.017 Uiso 1 1 calc R U . . .
H22C H 0.6993 0.9212 0.7067 0.017 Uiso 1 1 calc R U . . .
C23 C 0.0556(5) 1.1988(4) 0.49598(10) 0.0247(8) Uani 1 1 d . . . . .
H23 H -0.0040 1.2812 0.4960 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4498(4) 1.0655(4) 0.63934(9) 0.0168(7) Uani 1 1 d . . . . .
H24A H 0.3927 0.9943 0.6265 0.020 Uiso 1 1 calc R U . . .
H24B H 0.4130 1.1547 0.6314 0.020 Uiso 1 1 calc R U . . .
H24C H 0.4271 1.0561 0.6641 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5901(4) 0.9660(3) 0.55141(8) 0.0151(7) Uani 1 1 d . . . . .
H25A H 0.7032 0.9681 0.5590 0.018 Uiso 1 1 calc R U . . .
H25B H 0.5311 1.0413 0.5621 0.018 Uiso 1 1 calc R U . . .
H25C H 0.5855 0.9747 0.5262 0.018 Uiso 1 1 calc R U . . .
C26 C 0.2230(5) 1.0318(4) 0.46562(9) 0.0189(7) Uani 1 1 d . . . . .
H26 H 0.2756 1.0024 0.4451 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6060(4) 0.6076(3) 0.70939(8) 0.0123(7) Uani 1 1 d . . . . .
C28 C 0.4146(4) 0.3988(3) 0.69609(8) 0.0147(7) Uani 1 1 d . . . . .
H28A H 0.4875 0.3213 0.6930 0.018 Uiso 1 1 calc R U . . .
H28B H 0.3206 0.3885 0.6809 0.018 Uiso 1 1 calc R U . . .
H28C H 0.3786 0.4026 0.7202 0.018 Uiso 1 1 calc R U . . .
C29 C 0.8367(4) 0.1893(3) 0.78677(9) 0.0186(7) Uani 1 1 d . . . . .
H29 H 0.8462 0.1402 0.8078 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1556(5) 0.9964(3) 0.52672(9) 0.0207(7) Uani 1 1 d . . . . .
H30 H 0.1621 0.9438 0.5472 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8781(4) 0.9138(3) 0.62113(8) 0.0143(7) Uani 1 1 d . . . . .
C32 C 0.7601(4) 0.3180(4) 0.78670(9) 0.0170(7) Uani 1 1 d . . . . .
H32 H 0.7170 0.3543 0.8075 0.020 Uiso 1 1 calc R U . . .
C33 C 0.8985(4) 0.1338(3) 0.75617(10) 0.0196(8) Uani 1 1 d . . . . .
H33 H 0.9473 0.0466 0.7564 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1338(5) 1.1545(4) 0.46552(9) 0.0244(8) Uani 1 1 d . . . . .
H34 H 0.1264 1.2069 0.4450 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2434(4) 0.5229(4) 0.54937(9) 0.0172(7) Uani 1 1 d . . . . .
H35A H 0.1451 0.5621 0.5393 0.021 Uiso 1 1 calc R U . . .
H35B H 0.2147 0.4669 0.5694 0.021 Uiso 1 1 calc R U . . .
H35C H 0.2979 0.4666 0.5320 0.021 Uiso 1 1 calc R U . . .
C37 C 0.0667(5) 1.1199(4) 0.52633(10) 0.0264(9) Uani 1 1 d . . . . .
H37 H 0.0140 1.1497 0.5468 0.032 Uiso 1 1 calc R U . . .
C38 C 1.0015(5) 1.2953(4) 0.62563(11) 0.0299(9) Uani 1 1 d . . . . .
H38A H 1.0280 1.3220 0.6494 0.036 Uiso 1 1 calc R U . . .
H38B H 0.9398 1.3679 0.6144 0.036 Uiso 1 1 calc R U . . .
H38C H 1.1015 1.2790 0.6127 0.036 Uiso 1 1 calc R U . . .
C39 C 0.8877(4) 0.2084(4) 0.72479(9) 0.0206(8) Uani 1 1 d . . . . .
H39 H 0.9307 0.1714 0.7041 0.025 Uiso 1 1 calc R U . . .
B36 B 0.3932(5) 0.5392(4) 0.62348(9) 0.0122(8) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# 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
Se1 C10 1.891(3) . ?
Se1 C7 1.923(3) . ?
Se2 C27 1.891(3) . ?
Se2 C19 1.924(3) . ?
F1 B36 1.392(4) . ?
F2 B36 1.388(4) . ?
N3 C20 1.345(4) . ?
N3 C6 1.405(4) . ?
N3 B36 1.547(4) . ?
N4 C17 1.345(4) . ?
N4 C12 1.401(4) . ?
N4 B36 1.544(4) . ?
C5 C8 1.396(4) . ?
C5 C31 1.403(5) . ?
C5 C11 1.493(4) . ?
C6 C11 1.404(4) . ?
C6 C9 1.423(4) . ?
C7 C30 1.388(5) . ?
C7 C26 1.388(4) . ?
C8 C14 1.399(4) . ?
C8 C24 1.504(5) . ?
C9 C27 1.395(4) . ?
C9 C22 1.492(4) . ?
C10 C15 1.393(4) . ?
C10 C17 1.414(4) . ?
C11 C12 1.397(4) . ?
C12 C15 1.422(4) . ?
C13 C16 1.379(5) . ?
C13 C31 1.398(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.397(5) . ?
C14 H14 0.9300 . ?
C15 C25 1.494(4) . ?
C16 C38 1.510(5) . ?
C17 C35 1.486(5) . ?
C18 C31 1.506(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C32 1.393(4) . ?
C19 C21 1.394(5) . ?
C20 C27 1.410(4) . ?
C20 C28 1.483(4) . ?
C21 C39 1.379(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C37 1.382(5) . ?
C23 C34 1.384(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C34 1.387(5) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C33 1.372(5) . ?
C29 C32 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C37 1.392(5) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C33 C39 1.393(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Se1 C7 101.14(14) . . ?
C27 Se2 C19 101.04(14) . . ?
C20 N3 C6 108.5(3) . . ?
C20 N3 B36 125.4(3) . . ?
C6 N3 B36 126.0(3) . . ?
C17 N4 C12 108.9(3) . . ?
C17 N4 B36 125.6(3) . . ?
C12 N4 B36 125.4(3) . . ?
C8 C5 C31 121.2(3) . . ?
C8 C5 C11 119.7(3) . . ?
C31 C5 C11 119.0(3) . . ?
C11 C6 N3 119.9(3) . . ?
C11 C6 C9 131.8(3) . . ?
N3 C6 C9 108.3(3) . . ?
C30 C7 C26 119.9(3) . . ?
C30 C7 Se1 123.0(2) . . ?
C26 C7 Se1 117.0(3) . . ?
C5 C8 C14 118.9(3) . . ?
C5 C8 C24 122.1(3) . . ?
C14 C8 C24 119.0(3) . . ?
C27 C9 C6 105.6(3) . . ?
C27 C9 C22 126.0(3) . . ?
C6 C9 C22 128.4(3) . . ?
C15 C10 C17 108.6(3) . . ?
C15 C10 Se1 127.5(2) . . ?
C17 C10 Se1 123.8(2) . . ?
C12 C11 C6 121.0(3) . . ?
C12 C11 C5 119.0(3) . . ?
C6 C11 C5 120.0(3) . . ?
C11 C12 N4 120.9(3) . . ?
C11 C12 C15 131.0(3) . . ?
N4 C12 C15 108.1(3) . . ?
C16 C13 C31 122.4(3) . . ?
C16 C13 H13 118.8 . . ?
C31 C13 H13 118.8 . . ?
C16 C14 C8 120.9(3) . . ?
C16 C14 H14 119.5 . . ?
C8 C14 H14 119.5 . . ?
C10 C15 C12 105.9(3) . . ?
C10 C15 C25 124.9(3) . . ?
C12 C15 C25 129.2(3) . . ?
C13 C16 C14 118.8(3) . . ?
C13 C16 C38 121.4(3) . . ?
C14 C16 C38 119.9(3) . . ?
N4 C17 C10 108.4(3) . . ?
N4 C17 C35 123.4(3) . . ?
C10 C17 C35 128.2(3) . . ?
C31 C18 H18A 109.5 . . ?
C31 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C31 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C19 C21 119.7(3) . . ?
C32 C19 Se2 116.6(3) . . ?
C21 C19 Se2 123.7(3) . . ?
N3 C20 C27 108.8(3) . . ?
N3 C20 C28 124.0(3) . . ?
C27 C20 C28 127.2(3) . . ?
C39 C21 C19 120.0(3) . . ?
C39 C21 H21 120.0 . . ?
C19 C21 H21 120.0 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C37 C23 C34 119.6(3) . . ?
C37 C23 H23 120.2 . . ?
C34 C23 H23 120.2 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C26 C7 120.3(3) . . ?
C34 C26 H26 119.8 . . ?
C7 C26 H26 119.8 . . ?
C9 C27 C20 108.8(3) . . ?
C9 C27 Se2 126.6(2) . . ?
C20 C27 Se2 124.3(2) . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C32 120.7(3) . . ?
C33 C29 H29 119.6 . . ?
C32 C29 H29 119.6 . . ?
C7 C30 C37 119.2(3) . . ?
C7 C30 H30 120.4 . . ?
C37 C30 H30 120.4 . . ?
C13 C31 C5 117.8(3) . . ?
C13 C31 C18 120.4(3) . . ?
C5 C31 C18 121.7(3) . . ?
C29 C32 C19 119.6(3) . . ?
C29 C32 H32 120.2 . . ?
C19 C32 H32 120.2 . . ?
C29 C33 C39 119.8(3) . . ?
C29 C33 H33 120.1 . . ?
C39 C33 H33 120.1 . . ?
C23 C34 C26 120.0(3) . . ?
C23 C34 H34 120.0 . . ?
C26 C34 H34 120.0 . . ?
C17 C35 H35A 109.5 . . ?
C17 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C17 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C37 C30 121.0(4) . . ?
C23 C37 H37 119.5 . . ?
C30 C37 H37 119.5 . . ?
C16 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C39 C33 120.2(3) . . ?
C21 C39 H39 119.9 . . ?
C33 C39 H39 119.9 . . ?
F2 B36 F1 110.0(3) . . ?
F2 B36 N4 110.8(3) . . ?
F1 B36 N4 109.5(3) . . ?
F2 B36 N3 110.2(3) . . ?
F1 B36 N3 109.5(3) . . ?
N4 B36 N3 106.7(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
C20 N3 C6 C11 -179.3(3) . . . . ?
B36 N3 C6 C11 -3.6(5) . . . . ?
C20 N3 C6 C9 1.2(3) . . . . ?
B36 N3 C6 C9 176.9(3) . . . . ?
C31 C5 C8 C14 0.1(4) . . . . ?
C11 C5 C8 C14 -177.0(3) . . . . ?
C31 C5 C8 C24 179.0(3) . . . . ?
C11 C5 C8 C24 1.8(4) . . . . ?
C11 C6 C9 C27 -179.6(3) . . . . ?
N3 C6 C9 C27 -0.1(3) . . . . ?
C11 C6 C9 C22 3.9(6) . . . . ?
N3 C6 C9 C22 -176.6(3) . . . . ?
C7 Se1 C10 C15 -65.8(3) . . . . ?
C7 Se1 C10 C17 117.8(3) . . . . ?
N3 C6 C11 C12 1.2(4) . . . . ?
C9 C6 C11 C12 -179.4(3) . . . . ?
N3 C6 C11 C5 -179.1(3) . . . . ?
C9 C6 C11 C5 0.3(5) . . . . ?
C8 C5 C11 C12 81.5(4) . . . . ?
C31 C5 C11 C12 -95.8(4) . . . . ?
C8 C5 C11 C6 -98.2(4) . . . . ?
C31 C5 C11 C6 84.5(4) . . . . ?
C6 C11 C12 N4 -0.2(5) . . . . ?
C5 C11 C12 N4 -179.9(3) . . . . ?
C6 C11 C12 C15 178.1(3) . . . . ?
C5 C11 C12 C15 -1.6(5) . . . . ?
C17 N4 C12 C11 178.3(3) . . . . ?
B36 N4 C12 C11 1.4(5) . . . . ?
C17 N4 C12 C15 -0.3(4) . . . . ?
B36 N4 C12 C15 -177.2(3) . . . . ?
C5 C8 C14 C16 -0.3(5) . . . . ?
C24 C8 C14 C16 -179.2(3) . . . . ?
C17 C10 C15 C12 0.5(4) . . . . ?
Se1 C10 C15 C12 -176.3(2) . . . . ?
C17 C10 C15 C25 -177.4(3) . . . . ?
Se1 C10 C15 C25 5.8(5) . . . . ?
C11 C12 C15 C10 -178.6(3) . . . . ?
N4 C12 C15 C10 -0.1(4) . . . . ?
C11 C12 C15 C25 -0.8(6) . . . . ?
N4 C12 C15 C25 177.6(3) . . . . ?
C31 C13 C16 C14 0.4(5) . . . . ?
C31 C13 C16 C38 -179.6(3) . . . . ?
C8 C14 C16 C13 0.0(5) . . . . ?
C8 C14 C16 C38 -179.9(3) . . . . ?
C12 N4 C17 C10 0.7(4) . . . . ?
B36 N4 C17 C10 177.6(3) . . . . ?
C12 N4 C17 C35 -179.7(3) . . . . ?
B36 N4 C17 C35 -2.8(5) . . . . ?
C15 C10 C17 N4 -0.8(4) . . . . ?
Se1 C10 C17 N4 176.3(2) . . . . ?
C15 C10 C17 C35 179.6(3) . . . . ?
Se1 C10 C17 C35 -3.3(5) . . . . ?
C6 N3 C20 C27 -1.8(4) . . . . ?
B36 N3 C20 C27 -177.5(3) . . . . ?
C6 N3 C20 C28 178.7(3) . . . . ?
B36 N3 C20 C28 3.0(5) . . . . ?
C32 C19 C21 C39 0.8(5) . . . . ?
Se2 C19 C21 C39 -179.5(3) . . . . ?
C30 C7 C26 C34 0.1(5) . . . . ?
Se1 C7 C26 C34 178.3(3) . . . . ?
C6 C9 C27 C20 -1.0(4) . . . . ?
C22 C9 C27 C20 175.7(3) . . . . ?
C6 C9 C27 Se2 -174.8(2) . . . . ?
C22 C9 C27 Se2 1.9(5) . . . . ?
N3 C20 C27 C9 1.8(4) . . . . ?
C28 C20 C27 C9 -178.8(3) . . . . ?
N3 C20 C27 Se2 175.7(2) . . . . ?
C28 C20 C27 Se2 -4.8(5) . . . . ?
C19 Se2 C27 C9 -122.8(3) . . . . ?
C19 Se2 C27 C20 64.4(3) . . . . ?
C26 C7 C30 C37 -0.3(6) . . . . ?
Se1 C7 C30 C37 -178.3(3) . . . . ?
C16 C13 C31 C5 -0.6(5) . . . . ?
C16 C13 C31 C18 178.3(3) . . . . ?
C8 C5 C31 C13 0.3(5) . . . . ?
C11 C5 C31 C13 177.5(3) . . . . ?
C8 C5 C31 C18 -178.5(3) . . . . ?
C11 C5 C31 C18 -1.4(4) . . . . ?
C33 C29 C32 C19 -1.0(5) . . . . ?
C21 C19 C32 C29 -0.1(5) . . . . ?
Se2 C19 C32 C29 -179.9(2) . . . . ?
C32 C29 C33 C39 1.5(5) . . . . ?
C37 C23 C34 C26 -0.3(6) . . . . ?
C7 C26 C34 C23 0.2(6) . . . . ?
C34 C23 C37 C30 0.1(6) . . . . ?
C7 C30 C37 C23 0.2(6) . . . . ?
C19 C21 C39 C33 -0.4(5) . . . . ?
C29 C33 C39 C21 -0.8(5) . . . . ?
C17 N4 B36 F2 60.5(4) . . . . ?
C12 N4 B36 F2 -123.1(3) . . . . ?
C17 N4 B36 F1 -61.0(4) . . . . ?
C12 N4 B36 F1 115.4(3) . . . . ?
C17 N4 B36 N3 -179.5(3) . . . . ?
C12 N4 B36 N3 -3.1(4) . . . . ?
C20 N3 B36 F2 -60.4(4) . . . . ?
C6 N3 B36 F2 124.6(3) . . . . ?
C20 N3 B36 F1 60.7(4) . . . . ?
C6 N3 B36 F1 -114.3(3) . . . . ?
C20 N3 B36 N4 179.2(3) . . . . ?
C6 N3 B36 N4 4.2(4) . . . . ?

#==============================================================================

#==============================================================================
# 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
#==============================================================================
