# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_p-1_tw
_database_code_depnum_ccdc_archive 'CCDC 2159996'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H11 B F15 N Se'
_chemical_formula_weight         724.14

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9884(9)
_cell_length_b                   14.0613(10)
_cell_length_c                   16.1245(12)
_cell_angle_alpha                69.146(2)
_cell_angle_beta                 70.282(2)
_cell_angle_gamma                76.363(3)
_cell_volume                     2568.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12105
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      27.8515

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1170 (selected reflections only, before parameter refinement)
 R(int) =  0.0662 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33693
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10045
_reflns_number_gt                8085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+3.3164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10045
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.08931(3) 0.03064(3) 0.83412(3) 0.01506(11) Uani 1 1 d . . . . .
B1 B -0.0142(4) 0.1366(4) 0.7505(3) 0.0103(10) Uani 1 1 d . . . . .
N1 N 0.3108(3) -0.0388(3) 0.7977(2) 0.0127(8) Uani 1 1 d . . . . .
C1 C 0.2377(3) 0.0369(3) 0.7693(3) 0.0113(9) Uani 1 1 d . . . . .
C2 C 0.2791(4) -0.1335(3) 0.8700(3) 0.0166(9) Uani 1 1 d . . . . .
H2A H 0.3455 -0.1802 0.8812 0.025 Uiso 1 1 calc R U . . .
H2B H 0.2338 -0.1176 0.9270 0.025 Uiso 1 1 calc R U . . .
H2C H 0.2366 -0.1664 0.8503 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4307(3) -0.0335(4) 0.7651(3) 0.0188(10) Uani 1 1 d . . . . .
H3A H 0.4695 -0.0986 0.7955 0.028 Uiso 1 1 calc R U . . .
H3B H 0.4564 -0.0209 0.6980 0.028 Uiso 1 1 calc R U . . .
H3C H 0.4459 0.0225 0.7802 0.028 Uiso 1 1 calc R U . . .
C4 C 0.2763(3) 0.1236(3) 0.6877(3) 0.0138(9) Uani 1 1 d . . . . .
C5 C 0.3308(3) 0.1046(4) 0.6030(3) 0.0183(10) Uani 1 1 d . . . . .
H5 H 0.3420 0.0367 0.5997 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3687(4) 0.1829(4) 0.5241(3) 0.0246(11) Uani 1 1 d . . . . .
H6 H 0.4035 0.1693 0.4666 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3558(4) 0.2804(4) 0.5295(4) 0.0304(12) Uani 1 1 d . . . . .
H7 H 0.3813 0.3347 0.4755 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3058(4) 0.2995(4) 0.6130(4) 0.0357(14) Uani 1 1 d . . . . .
H8 H 0.3000 0.3667 0.6165 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2634(4) 0.2218(4) 0.6928(4) 0.0242(11) Uani 1 1 d . . . . .
H9 H 0.2263 0.2364 0.7496 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0488(3) 0.1379(3) 0.6454(3) 0.0110(9) Uani 1 1 d . . . . .
C11 C 0.0712(3) 0.0489(3) 0.6194(3) 0.0136(9) Uani 1 1 d . . . . .
C12 C 0.1214(3) 0.0433(3) 0.5315(3) 0.0140(9) Uani 1 1 d . . . . .
C13 C 0.1562(3) 0.1301(3) 0.4616(3) 0.0148(9) Uani 1 1 d . . . . .
C14 C 0.1373(3) 0.2204(3) 0.4816(3) 0.0131(9) Uani 1 1 d . . . . .
C15 C 0.0854(3) 0.2222(3) 0.5713(3) 0.0125(9) Uani 1 1 d . . . . .
C16 C -0.1274(3) 0.0801(3) 0.7966(3) 0.0114(9) Uani 1 1 d . . . . .
C17 C -0.1870(3) 0.0594(3) 0.7491(3) 0.0125(9) Uani 1 1 d . . . . .
C18 C -0.2834(4) 0.0145(3) 0.7924(3) 0.0142(9) Uani 1 1 d . . . . .
C19 C -0.3271(3) -0.0094(3) 0.8870(3) 0.0129(9) Uani 1 1 d . . . . .
C20 C -0.2739(3) 0.0142(3) 0.9370(3) 0.0123(9) Uani 1 1 d . . . . .
C21 C -0.1778(3) 0.0570(3) 0.8911(3) 0.0119(9) Uani 1 1 d . . . . .
C22 C -0.0533(3) 0.2480(3) 0.7694(3) 0.0122(9) Uani 1 1 d . . . . .
C23 C -0.0351(3) 0.2823(3) 0.8342(3) 0.0172(10) Uani 1 1 d . . . . .
C24 C -0.0832(4) 0.3761(4) 0.8484(3) 0.0198(10) Uani 1 1 d . . . . .
C25 C -0.1502(4) 0.4421(3) 0.7972(3) 0.0182(10) Uani 1 1 d . . . . .
C26 C -0.1708(3) 0.4132(3) 0.7314(3) 0.0174(10) Uani 1 1 d . . . . .
C27 C -0.1246(3) 0.3176(3) 0.7224(3) 0.0125(9) Uani 1 1 d . . . . .
F1 F 0.0714(2) 0.31514(18) 0.58436(17) 0.0160(5) Uani 1 1 d . . . . .
F2 F 0.1706(2) 0.30555(19) 0.41467(17) 0.0200(6) Uani 1 1 d . . . . .
F3 F 0.2079(2) 0.1255(2) 0.37584(17) 0.0224(6) Uani 1 1 d . . . . .
F4 F 0.1361(2) -0.04471(19) 0.51200(17) 0.0202(6) Uani 1 1 d . . . . .
F5 F 0.0395(2) -0.04025(18) 0.68431(17) 0.0170(5) Uani 1 1 d . . . . .
F6 F -0.15422(19) 0.08269(19) 0.65659(16) 0.0164(5) Uani 1 1 d . . . . .
F7 F -0.3354(2) -0.00531(19) 0.74239(17) 0.0187(6) Uani 1 1 d . . . . .
F8 F -0.41968(19) -0.05348(19) 0.92868(17) 0.0178(6) Uani 1 1 d . . . . .
F9 F -0.3174(2) -0.00402(18) 1.02829(16) 0.0173(6) Uani 1 1 d . . . . .
F10 F -0.1301(2) 0.07796(19) 0.94459(16) 0.0169(6) Uani 1 1 d . . . . .
F11 F 0.0316(2) 0.2249(2) 0.88725(18) 0.0227(6) Uani 1 1 d . . . . .
F12 F -0.0603(2) 0.4038(2) 0.91140(18) 0.0266(7) Uani 1 1 d . . . . .
F13 F -0.1932(2) 0.5344(2) 0.8080(2) 0.0288(7) Uani 1 1 d . . . . .
F14 F -0.2340(2) 0.47693(19) 0.6787(2) 0.0253(6) Uani 1 1 d . . . . .
F15 F -0.15184(19) 0.29151(18) 0.65956(17) 0.0164(5) Uani 1 1 d . . . . .
Se2 Se 0.17553(3) 0.64103(3) 0.86053(3) 0.01164(11) Uani 1 1 d . . . . .
B2 B 0.3369(4) 0.5871(4) 0.7827(3) 0.0106(10) Uani 1 1 d . . . . .
N2 N -0.0212(3) 0.7326(3) 0.8252(2) 0.0136(8) Uani 1 1 d . . . . .
C31 C 0.0721(3) 0.6785(3) 0.7947(3) 0.0099(8) Uani 1 1 d . . . . .
C32 C -0.1188(3) 0.7512(4) 0.7922(3) 0.0199(10) Uani 1 1 d . . . . .
H32A H -0.1784 0.7935 0.8248 0.030 Uiso 1 1 calc R U . . .
H32B H -0.1002 0.7871 0.7256 0.030 Uiso 1 1 calc R U . . .
H32C H -0.1430 0.6855 0.8040 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0398(4) 0.7715(4) 0.9026(3) 0.0188(10) Uani 1 1 d . . . . .
H33A H -0.1139 0.8098 0.9150 0.028 Uiso 1 1 calc R U . . .
H33B H -0.0329 0.7138 0.9576 0.028 Uiso 1 1 calc R U . . .
H33C H 0.0151 0.8170 0.8871 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0892(3) 0.6469(3) 0.7125(3) 0.0101(8) Uani 1 1 d . . . . .
C35 C 0.0953(3) 0.7218(3) 0.6271(3) 0.0139(9) Uani 1 1 d . . . . .
H35 H 0.0894 0.7921 0.6220 0.017 Uiso 1 1 calc R U . . .
C36 C 0.1101(3) 0.6931(3) 0.5501(3) 0.0174(10) Uani 1 1 d . . . . .
H36 H 0.1177 0.7435 0.4913 0.021 Uiso 1 1 calc R U . . .
C37 C 0.1137(4) 0.5904(4) 0.5583(3) 0.0190(10) Uani 1 1 d . . . . .
H37 H 0.1222 0.5711 0.5054 0.023 Uiso 1 1 calc R U . . .
C38 C 0.1050(4) 0.5172(3) 0.6431(3) 0.0169(10) Uani 1 1 d . . . . .
H38 H 0.1055 0.4475 0.6487 0.020 Uiso 1 1 calc R U . . .
C39 C 0.0956(3) 0.5438(3) 0.7207(3) 0.0135(9) Uani 1 1 d . . . . .
H39 H 0.0935 0.4925 0.7784 0.016 Uiso 1 1 calc R U . . .
C40 C 0.3503(3) 0.6488(3) 0.6736(3) 0.0108(9) Uani 1 1 d . . . . .
C41 C 0.3469(3) 0.7544(3) 0.6373(3) 0.0121(9) Uani 1 1 d . . . . .
C42 C 0.3604(3) 0.8094(3) 0.5454(3) 0.0142(9) Uani 1 1 d . . . . .
C43 C 0.3780(3) 0.7587(3) 0.4830(3) 0.0150(9) Uani 1 1 d . . . . .
C44 C 0.3809(3) 0.6537(3) 0.5135(3) 0.0160(10) Uani 1 1 d . . . . .
C45 C 0.3672(3) 0.6021(3) 0.6066(3) 0.0133(9) Uani 1 1 d . . . . .
C46 C 0.4116(3) 0.6202(3) 0.8311(3) 0.0114(9) Uani 1 1 d . . . . .
C47 C 0.5030(3) 0.6726(3) 0.7841(3) 0.0137(9) Uani 1 1 d . . . . .
C48 C 0.5626(3) 0.6985(3) 0.8274(3) 0.0165(9) Uani 1 1 d . . . . .
C49 C 0.5334(4) 0.6725(3) 0.9222(3) 0.0173(10) Uani 1 1 d . . . . .
C50 C 0.4451(4) 0.6184(3) 0.9727(3) 0.0149(9) Uani 1 1 d . . . . .
C51 C 0.3893(3) 0.5914(3) 0.9269(3) 0.0138(9) Uani 1 1 d . . . . .
C52 C 0.3630(3) 0.4630(3) 0.8072(3) 0.0104(8) Uani 1 1 d . . . . .
C53 C 0.4709(3) 0.4233(3) 0.7712(3) 0.0129(9) Uani 1 1 d . . . . .
C54 C 0.5096(3) 0.3220(3) 0.7850(3) 0.0163(10) Uani 1 1 d . . . . .
C55 C 0.4376(4) 0.2507(3) 0.8377(3) 0.0158(9) Uani 1 1 d . . . . .
C56 C 0.3295(4) 0.2844(3) 0.8761(3) 0.0176(10) Uani 1 1 d . . . . .
C57 C 0.2945(3) 0.3884(3) 0.8614(3) 0.0135(9) Uani 1 1 d . . . . .
F31 F 0.3307(2) 0.81103(18) 0.69492(16) 0.0153(5) Uani 1 1 d . . . . .
F32 F 0.3613(2) 0.91155(18) 0.51697(17) 0.0196(6) Uani 1 1 d . . . . .
F33 F 0.3949(2) 0.8106(2) 0.39241(17) 0.0253(6) Uani 1 1 d . . . . .
F34 F 0.3974(2) 0.6030(2) 0.45302(17) 0.0243(6) Uani 1 1 d . . . . .
F35 F 0.3698(2) 0.50033(18) 0.62815(17) 0.0185(6) Uani 1 1 d . . . . .
F36 F 0.53932(19) 0.70182(19) 0.69128(16) 0.0172(6) Uani 1 1 d . . . . .
F37 F 0.6488(2) 0.7510(2) 0.77739(19) 0.0248(6) Uani 1 1 d . . . . .
F38 F 0.5897(2) 0.6988(2) 0.9649(2) 0.0271(6) Uani 1 1 d . . . . .
F39 F 0.4143(2) 0.5914(2) 1.06583(17) 0.0238(6) Uani 1 1 d . . . . .
F40 F 0.30785(19) 0.53366(19) 0.98115(17) 0.0173(5) Uani 1 1 d . . . . .
F41 F 0.54447(19) 0.48971(19) 0.71629(18) 0.0209(6) Uani 1 1 d . . . . .
F42 F 0.6163(2) 0.28944(19) 0.74852(19) 0.0231(6) Uani 1 1 d . . . . .
F43 F 0.4724(2) 0.15009(19) 0.8517(2) 0.0288(7) Uani 1 1 d . . . . .
F44 F 0.2581(2) 0.21613(19) 0.9293(2) 0.0286(7) Uani 1 1 d . . . . .
F45 F 0.18682(19) 0.41248(18) 0.90399(18) 0.0203(6) 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
Se1 C1 1.863(4) . ?
Se1 B1 2.166(5) . ?
B1 C10 1.611(6) . ?
B1 C22 1.632(6) . ?
B1 C16 1.655(6) . ?
N1 C1 1.310(5) . ?
N1 C2 1.460(5) . ?
N1 C3 1.477(5) . ?
C1 C4 1.473(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.379(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.389(6) . ?
C10 C11 1.395(6) . ?
C11 F5 1.362(5) . ?
C11 C12 1.369(6) . ?
C12 F4 1.339(5) . ?
C12 C13 1.378(6) . ?
C13 F3 1.336(5) . ?
C13 C14 1.368(6) . ?
C14 F2 1.339(5) . ?
C14 C15 1.381(6) . ?
C15 F1 1.358(5) . ?
C16 C21 1.389(6) . ?
C16 C17 1.392(6) . ?
C17 F6 1.343(5) . ?
C17 C18 1.387(6) . ?
C18 F7 1.341(5) . ?
C18 C19 1.380(6) . ?
C19 F8 1.338(5) . ?
C19 C20 1.383(6) . ?
C20 F9 1.338(5) . ?
C20 C21 1.371(6) . ?
C21 F10 1.358(5) . ?
C22 C27 1.381(6) . ?
C22 C23 1.401(6) . ?
C23 F11 1.346(5) . ?
C23 C24 1.382(6) . ?
C24 F12 1.346(5) . ?
C24 C25 1.364(7) . ?
C25 F13 1.335(5) . ?
C25 C26 1.381(6) . ?
C26 F14 1.335(5) . ?
C26 C27 1.374(6) . ?
C27 F15 1.361(5) . ?
Se2 C31 1.855(4) . ?
Se2 B2 2.168(5) . ?
B2 C52 1.624(6) . ?
B2 C40 1.629(6) . ?
B2 C46 1.658(6) . ?
N2 C31 1.311(5) . ?
N2 C33 1.461(5) . ?
N2 C32 1.470(5) . ?
C31 C34 1.476(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 C39 1.393(6) . ?
C34 C35 1.394(6) . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.385(6) . ?
C40 C45 1.388(6) . ?
C41 F31 1.363(5) . ?
C41 C42 1.377(6) . ?
C42 F32 1.345(5) . ?
C42 C43 1.361(6) . ?
C43 F33 1.347(5) . ?
C43 C44 1.375(6) . ?
C44 F34 1.336(5) . ?
C44 C45 1.385(6) . ?
C45 F35 1.341(5) . ?
C46 C47 1.390(6) . ?
C46 C51 1.393(6) . ?
C47 F36 1.345(5) . ?
C47 C48 1.377(6) . ?
C48 F37 1.345(5) . ?
C48 C49 1.375(7) . ?
C49 F38 1.341(5) . ?
C49 C50 1.377(6) . ?
C50 F39 1.349(5) . ?
C50 C51 1.381(6) . ?
C51 F40 1.349(5) . ?
C52 C57 1.385(6) . ?
C52 C53 1.387(6) . ?
C53 F41 1.352(5) . ?
C53 C54 1.358(6) . ?
C54 F42 1.349(5) . ?
C54 C55 1.380(6) . ?
C55 F43 1.340(5) . ?
C55 C56 1.374(6) . ?
C56 F44 1.348(5) . ?
C56 C57 1.383(6) . ?
C57 F45 1.355(5) . ?

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
C1 Se1 B1 110.31(18) . . ?
C10 B1 C22 116.5(4) . . ?
C10 B1 C16 114.5(3) . . ?
C22 B1 C16 104.3(3) . . ?
C10 B1 Se1 106.4(3) . . ?
C22 B1 Se1 114.0(3) . . ?
C16 B1 Se1 100.1(3) . . ?
C1 N1 C2 122.1(4) . . ?
C1 N1 C3 123.5(4) . . ?
C2 N1 C3 114.3(3) . . ?
N1 C1 C4 118.6(4) . . ?
N1 C1 Se1 118.6(3) . . ?
C4 C1 Se1 122.8(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.2(4) . . ?
C9 C4 C1 122.2(4) . . ?
C5 C4 C1 118.6(4) . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.0(5) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C15 C10 C11 112.2(4) . . ?
C15 C10 B1 126.8(4) . . ?
C11 C10 B1 121.0(4) . . ?
F5 C11 C12 115.7(4) . . ?
F5 C11 C10 119.2(4) . . ?
C12 C11 C10 125.1(4) . . ?
F4 C12 C11 121.1(4) . . ?
F4 C12 C13 119.5(4) . . ?
C11 C12 C13 119.4(4) . . ?
F3 C13 C14 120.7(4) . . ?
F3 C13 C12 120.3(4) . . ?
C14 C13 C12 119.0(4) . . ?
F2 C14 C13 119.9(4) . . ?
F2 C14 C15 120.9(4) . . ?
C13 C14 C15 119.3(4) . . ?
F1 C15 C14 114.8(4) . . ?
F1 C15 C10 120.1(4) . . ?
C14 C15 C10 125.0(4) . . ?
C21 C16 C17 113.1(4) . . ?
C21 C16 B1 120.1(4) . . ?
C17 C16 B1 126.6(4) . . ?
F6 C17 C18 115.2(4) . . ?
F6 C17 C16 121.4(4) . . ?
C18 C17 C16 123.4(4) . . ?
F7 C18 C19 119.5(4) . . ?
F7 C18 C17 120.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
F8 C19 C18 120.2(4) . . ?
F8 C19 C20 121.3(4) . . ?
C18 C19 C20 118.5(4) . . ?
F9 C20 C21 121.7(4) . . ?
F9 C20 C19 119.6(4) . . ?
C21 C20 C19 118.8(4) . . ?
F10 C21 C20 115.5(4) . . ?
F10 C21 C16 118.7(4) . . ?
C20 C21 C16 125.8(4) . . ?
C27 C22 C23 112.6(4) . . ?
C27 C22 B1 117.2(4) . . ?
C23 C22 B1 129.8(4) . . ?
F11 C23 C24 115.4(4) . . ?
F11 C23 C22 121.4(4) . . ?
C24 C23 C22 123.1(4) . . ?
F12 C24 C25 119.8(4) . . ?
F12 C24 C23 119.4(4) . . ?
C25 C24 C23 120.8(4) . . ?
F13 C25 C24 121.0(4) . . ?
F13 C25 C26 120.1(4) . . ?
C24 C25 C26 119.0(4) . . ?
F14 C26 C27 121.5(4) . . ?
F14 C26 C25 120.4(4) . . ?
C27 C26 C25 118.1(4) . . ?
F15 C27 C26 115.5(4) . . ?
F15 C27 C22 118.2(4) . . ?
C26 C27 C22 126.3(4) . . ?
C31 Se2 B2 112.13(18) . . ?
C52 B2 C40 115.0(3) . . ?
C52 B2 C46 105.9(3) . . ?
C40 B2 C46 115.5(3) . . ?
C52 B2 Se2 113.9(3) . . ?
C40 B2 Se2 107.8(3) . . ?
C46 B2 Se2 97.7(3) . . ?
C31 N2 C33 121.7(3) . . ?
C31 N2 C32 124.1(4) . . ?
C33 N2 C32 114.0(3) . . ?
N2 C31 C34 119.4(4) . . ?
N2 C31 Se2 117.7(3) . . ?
C34 C31 Se2 122.8(3) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.4(4) . . ?
C39 C34 C31 120.4(4) . . ?
C35 C34 C31 119.2(4) . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.0(4) . . ?
C38 C39 H39 120.5 . . ?
C34 C39 H39 120.5 . . ?
C41 C40 C45 112.3(4) . . ?
C41 C40 B2 123.5(4) . . ?
C45 C40 B2 124.2(4) . . ?
F31 C41 C42 115.5(4) . . ?
F31 C41 C40 119.1(4) . . ?
C42 C41 C40 125.4(4) . . ?
F32 C42 C43 120.3(4) . . ?
F32 C42 C41 120.4(4) . . ?
C43 C42 C41 119.3(4) . . ?
F33 C43 C42 120.3(4) . . ?
F33 C43 C44 120.6(4) . . ?
C42 C43 C44 119.1(4) . . ?
F34 C44 C43 119.7(4) . . ?
F34 C44 C45 121.0(4) . . ?
C43 C44 C45 119.3(4) . . ?
F35 C45 C44 113.8(4) . . ?
F35 C45 C40 121.6(4) . . ?
C44 C45 C40 124.6(4) . . ?
C47 C46 C51 113.4(4) . . ?
C47 C46 B2 125.7(4) . . ?
C51 C46 B2 120.9(4) . . ?
F36 C47 C48 115.1(4) . . ?
F36 C47 C46 121.3(4) . . ?
C48 C47 C46 123.7(4) . . ?
F37 C48 C49 119.2(4) . . ?
F37 C48 C47 120.4(4) . . ?
C49 C48 C47 120.4(4) . . ?
F38 C49 C48 120.9(4) . . ?
F38 C49 C50 120.4(4) . . ?
C48 C49 C50 118.7(4) . . ?
F39 C50 C49 120.3(4) . . ?
F39 C50 C51 120.5(4) . . ?
C49 C50 C51 119.2(4) . . ?
F40 C51 C50 115.7(4) . . ?
F40 C51 C46 119.8(4) . . ?
C50 C51 C46 124.5(4) . . ?
C57 C52 C53 113.6(4) . . ?
C57 C52 B2 130.0(4) . . ?
C53 C52 B2 116.3(4) . . ?
F41 C53 C54 116.2(4) . . ?
F41 C53 C52 118.4(4) . . ?
C54 C53 C52 125.3(4) . . ?
F42 C54 C53 121.8(4) . . ?
F42 C54 C55 119.2(4) . . ?
C53 C54 C55 119.0(4) . . ?
F43 C55 C56 120.5(4) . . ?
F43 C55 C54 120.6(4) . . ?
C56 C55 C54 118.9(4) . . ?
F44 C56 C55 120.0(4) . . ?
F44 C56 C57 120.0(4) . . ?
C55 C56 C57 120.0(4) . . ?
F45 C57 C56 114.8(4) . . ?
F45 C57 C52 122.0(4) . . ?
C56 C57 C52 123.2(4) . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.108

