# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1583769'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 Br N O Se'
_chemical_formula_weight         533.31

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.917(3)
_cell_length_b                   10.417(2)
_cell_length_c                   16.611(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.506(4)
_cell_angle_gamma                90.00
_cell_volume                     2341.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2570
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7319
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15915
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4128
_reflns_number_gt                2382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4128
_refine_ls_number_parameters     311
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.993
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.78289(5) 0.54728(8) -0.04827(4) 0.0872(3) Uani 1 1 d . . .
C1 C 0.6926(4) 0.6433(5) -0.0018(3) 0.0465(13) Uani 1 1 d . . .
C2 C 0.7252(4) 0.7064(5) 0.0711(3) 0.0427(13) Uani 1 1 d . . .
H2 H 0.7918 0.7041 0.0978 0.051 Uiso 1 1 calc R . .
C3 C 0.6598(4) 0.7734(4) 0.1050(3) 0.0391(12) Uani 1 1 d . . .
H3 H 0.6819 0.8145 0.1556 0.047 Uiso 1 1 calc R . .
C4 C 0.5610(3) 0.7803(4) 0.0646(3) 0.0336(11) Uani 1 1 d . . .
C5 C 0.5308(4) 0.7172(5) -0.0096(3) 0.0560(15) Uani 1 1 d . . .
H5 H 0.4647 0.7212 -0.0376 0.067 Uiso 1 1 calc R . .
C6 C 0.5959(4) 0.6484(6) -0.0434(4) 0.0652(17) Uani 1 1 d . . .
H6 H 0.5743 0.6060 -0.0937 0.078 Uiso 1 1 calc R . .
C7 C 0.4904(3) 0.8562(4) 0.1046(3) 0.0343(11) Uani 1 1 d . . .
C8 C 0.4755(3) 0.7944(4) 0.1830(3) 0.0369(12) Uani 1 1 d . . .
C9 C 0.5073(3) 0.8771(4) 0.2480(3) 0.0363(12) Uani 1 1 d . . .
C10 C 0.4992(4) 0.8445(6) 0.3272(3) 0.0539(15) Uani 1 1 d . . .
H10 H 0.5192 0.9007 0.3714 0.065 Uiso 1 1 calc R . .
C11 C 0.4603(4) 0.7261(7) 0.3377(4) 0.0670(18) Uani 1 1 d . . .
H11 H 0.4543 0.7016 0.3902 0.080 Uiso 1 1 calc R . .
C12 C 0.4304(4) 0.6435(6) 0.2725(4) 0.0654(17) Uani 1 1 d . . .
H12 H 0.4050 0.5637 0.2819 0.078 Uiso 1 1 calc R . .
C13 C 0.4368(4) 0.6754(5) 0.1940(4) 0.0506(14) Uani 1 1 d . . .
H13 H 0.4159 0.6193 0.1499 0.061 Uiso 1 1 calc R . .
C14 C 0.5474(3) 0.9927(5) 0.2174(3) 0.0333(11) Uani 1 1 d . . .
C15 C 0.3939(3) 0.8907(4) 0.0441(3) 0.0384(12) Uani 1 1 d . A .
H15A H 0.3566 0.8124 0.0281 0.046 Uiso 1 1 calc R . .
H15B H 0.4091 0.9265 -0.0053 0.046 Uiso 1 1 calc R . .
C16 C 0.2255(8) 0.8861(11) 0.1170(6) 0.045(3) Uani 0.759(11) 1 d PDU A 1
C17 C 0.2381(4) 0.8666(5) 0.2015(4) 0.071(3) Uani 0.759(11) 1 d PU A 1
H17 H 0.2854 0.9123 0.2395 0.086 Uiso 0.759(11) 1 calc PR A 1
C18 C 0.1782(4) 0.7768(5) 0.2277(4) 0.091(3) Uani 0.759(11) 1 d PRU A 1
H18 H 0.1871 0.7588 0.2838 0.109 Uiso 0.759(11) 1 calc PR A 1
C19 C 0.1048(4) 0.7137(5) 0.1701(4) 0.093(4) Uani 0.759(11) 1 d PRU A 1
H19 H 0.0647 0.6536 0.1877 0.112 Uiso 0.759(11) 1 calc PR A 1
C20 C 0.0915(4) 0.7405(5) 0.0862(4) 0.110(4) Uani 0.759(11) 1 d PRU A 1
H20 H 0.0425 0.6983 0.0477 0.133 Uiso 0.759(11) 1 calc PR A 1
C21 C 0.1515(4) 0.8303(5) 0.0600(4) 0.076(3) Uani 0.759(11) 1 d PRU A 1
H21 H 0.1410 0.8517 0.0043 0.091 Uiso 0.759(11) 1 calc PR A 1
C16' C 0.2049(12) 0.9138(19) 0.1116(16) 0.039(12) Uani 0.241(11) 1 d PGDU A 2
C17' C 0.2199(11) 0.832(2) 0.1795(15) 0.066(10) Uani 0.241(11) 1 d PGU A 2
H17' H 0.2790 0.8347 0.2195 0.079 Uiso 0.241(11) 1 calc PR A 2
C18' C 0.1463(15) 0.746(2) 0.1875(14) 0.071(11) Uani 0.241(11) 1 d PGU A 2
H18' H 0.1563 0.6910 0.2330 0.085 Uiso 0.241(11) 1 calc PR A 2
C19' C 0.0579(13) 0.7416(18) 0.1277(14) 0.087(11) Uani 0.241(11) 1 d PGU A 2
H19' H 0.0088 0.6840 0.1331 0.104 Uiso 0.241(11) 1 calc PR A 2
C20' C 0.0430(13) 0.824(2) 0.0599(12) 0.108(13) Uani 0.241(11) 1 d PGU A 2
H20' H -0.0161 0.8207 0.0198 0.130 Uiso 0.241(11) 1 calc PR A 2
C21' C 0.1165(16) 0.910(2) 0.0518(12) 0.089(11) Uani 0.241(11) 1 d PGU A 2
H21' H 0.1066 0.9644 0.0064 0.106 Uiso 0.241(11) 1 calc PR A 2
C22 C 0.6272(4) 1.1884(4) 0.2206(3) 0.0368(12) Uani 1 1 d . . .
C23 C 0.6012(4) 1.3148(5) 0.2321(3) 0.0501(14) Uani 1 1 d . . .
H23 H 0.5537 1.3326 0.2617 0.060 Uiso 1 1 calc R . .
C24 C 0.6458(5) 1.4137(5) 0.1994(4) 0.0657(18) Uani 1 1 d . . .
H24 H 0.6263 1.4979 0.2050 0.079 Uiso 1 1 calc R . .
C25 C 0.7183(5) 1.3888(6) 0.1591(4) 0.0668(18) Uani 1 1 d . . .
H25 H 0.7493 1.4559 0.1384 0.080 Uiso 1 1 calc R . .
C26 C 0.7454(4) 1.2644(6) 0.1491(3) 0.0588(16) Uani 1 1 d . . .
H26 H 0.7949 1.2473 0.1215 0.071 Uiso 1 1 calc R . .
C27 C 0.6998(4) 1.1653(5) 0.1795(3) 0.0426(13) Uani 1 1 d . . .
H27 H 0.7185 1.0812 0.1721 0.051 Uiso 1 1 calc R . .
N2 N 0.5839(3) 1.0888(4) 0.2590(2) 0.0372(10) Uani 1 1 d . . .
O1 O 0.5393(2) 0.9767(3) 0.13439(18) 0.0352(8) Uani 1 1 d . . .
Se1 Se 0.31032(4) 1.01203(5) 0.08570(4) 0.0538(2) Uani 1 1 d 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
Br1 C1 1.905(5) . ?
C1 C2 1.359(7) . ?
C1 C6 1.363(7) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(7) . ?
C4 C7 1.530(6) . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.458(5) . ?
C7 C8 1.510(6) . ?
C7 C15 1.521(6) . ?
C8 C9 1.371(6) . ?
C8 C13 1.381(7) . ?
C9 C10 1.389(6) . ?
C9 C14 1.466(6) . ?
C10 C11 1.374(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.255(5) . ?
C14 O1 1.368(5) . ?
C15 Se1 1.950(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.357(10) . ?
C16 C17 1.388(10) . ?
C16 Se1 1.916(7) . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C16' Se1 1.918(9) . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9300 . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.3900 . ?
C19' H19' 0.9300 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9300 . ?
C21' H21' 0.9300 . ?
C22 C27 1.368(6) . ?
C22 C23 1.390(7) . ?
C22 N2 1.423(6) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(7) . ?
C26 H26 0.9300 . ?
C27 H27 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
C2 C1 C6 121.1(5) . . ?
C2 C1 Br1 120.0(4) . . ?
C6 C1 Br1 118.8(4) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C7 123.0(4) . . ?
C3 C4 C7 118.9(4) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 C8 102.8(3) . . ?
O1 C7 C15 106.9(4) . . ?
C8 C7 C15 113.1(4) . . ?
O1 C7 C4 107.2(3) . . ?
C8 C7 C4 112.7(4) . . ?
C15 C7 C4 113.1(4) . . ?
C9 C8 C13 121.7(5) . . ?
C9 C8 C7 109.0(4) . . ?
C13 C8 C7 129.3(5) . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 C14 108.9(4) . . ?
C10 C9 C14 130.6(5) . . ?
C11 C10 C9 117.5(5) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 117.3(5) . . ?
C12 C13 H13 121.4 . . ?
C8 C13 H13 121.4 . . ?
N2 C14 O1 125.4(4) . . ?
N2 C14 C9 127.1(4) . . ?
O1 C14 C9 107.5(4) . . ?
C7 C15 Se1 115.3(3) . . ?
C7 C15 H15A 108.5 . . ?
Se1 C15 H15A 108.5 . . ?
C7 C15 H15B 108.5 . . ?
Se1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C21 C16 C17 122.6(6) . . ?
C21 C16 Se1 121.3(6) . . ?
C17 C16 Se1 115.7(6) . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.9(4) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' Se1 122.2(13) . . ?
C21' C16' Se1 116.9(13) . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C21' C16' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C16' C21' H21' 120.0 . . ?
C27 C22 C23 118.8(5) . . ?
C27 C22 N2 122.3(4) . . ?
C23 C22 N2 118.6(5) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C22 C27 C26 120.8(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C14 N2 C22 119.7(4) . . ?
C14 O1 C7 111.6(3) . . ?
C16 Se1 C16' 12.0(9) . . ?
C16 Se1 C15 96.2(4) . . ?
C16' Se1 C15 106.5(7) . . ?

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
C6 C1 C2 C3 1.9(8) . . . . ?
Br1 C1 C2 C3 -178.8(4) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C7 -180.0(4) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C7 C4 C5 C6 -179.1(5) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
Br1 C1 C6 C5 179.7(4) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C5 C4 C7 O1 -136.0(5) . . . . ?
C3 C4 C7 O1 44.7(5) . . . . ?
C5 C4 C7 C8 111.6(5) . . . . ?
C3 C4 C7 C8 -67.8(5) . . . . ?
C5 C4 C7 C15 -18.3(6) . . . . ?
C3 C4 C7 C15 162.4(4) . . . . ?
O1 C7 C8 C9 3.6(5) . . . . ?
C15 C7 C8 C9 -111.4(4) . . . . ?
C4 C7 C8 C9 118.7(4) . . . . ?
O1 C7 C8 C13 -176.6(5) . . . . ?
C15 C7 C8 C13 68.4(6) . . . . ?
C4 C7 C8 C13 -61.5(6) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C7 C8 C9 C10 178.2(4) . . . . ?
C13 C8 C9 C14 178.1(4) . . . . ?
C7 C8 C9 C14 -2.1(5) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
C14 C9 C10 C11 -178.2(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C8 0.5(8) . . . . ?
C9 C8 C13 C12 0.6(8) . . . . ?
C7 C8 C13 C12 -179.1(5) . . . . ?
C8 C9 C14 N2 -179.4(5) . . . . ?
C10 C9 C14 N2 0.3(8) . . . . ?
C8 C9 C14 O1 -0.4(5) . . . . ?
C10 C9 C14 O1 179.3(5) . . . . ?
O1 C7 C15 Se1 -52.0(4) . . . . ?
C8 C7 C15 Se1 60.5(5) . . . . ?
C4 C7 C15 Se1 -169.8(3) . . . . ?
C21 C16 C17 C18 6.2(14) . . . . ?
Se1 C16 C17 C18 179.7(4) . . . . ?
C16 C17 C18 C19 -3.0(7) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C17 C16 C21 C20 -6.3(14) . . . . ?
Se1 C16 C21 C20 -179.4(5) . . . . ?
C19 C20 C21 C16 3.0(7) . . . . ?
C21' C16' C17' C18' 0.0 . . . . ?
Se1 C16' C17' C18' -168.4(18) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C16' 0.0 . . . . ?
C17' C16' C21' C20' 0.0 . . . . ?
Se1 C16' C21' C20' 169.0(16) . . . . ?
C27 C22 C23 C24 2.4(7) . . . . ?
N2 C22 C23 C24 176.5(4) . . . . ?
C22 C23 C24 C25 -2.8(8) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
N2 C22 C27 C26 -174.7(4) . . . . ?
C25 C26 C27 C22 -0.4(8) . . . . ?
O1 C14 N2 C22 -4.2(7) . . . . ?
C9 C14 N2 C22 174.7(4) . . . . ?
C27 C22 N2 C14 -54.4(6) . . . . ?
C23 C22 N2 C14 131.8(5) . . . . ?
N2 C14 O1 C7 -178.1(4) . . . . ?
C9 C14 O1 C7 2.8(5) . . . . ?
C8 C7 O1 C14 -3.9(4) . . . . ?
C15 C7 O1 C14 115.4(4) . . . . ?
C4 C7 O1 C14 -122.9(4) . . . . ?
C21 C16 Se1 C16' 70(5) . . . . ?
C17 C16 Se1 C16' -103(5) . . . . ?
C21 C16 Se1 C15 -78.9(10) . . . . ?
C17 C16 Se1 C15 107.6(8) . . . . ?
C17' C16' Se1 C16 40(4) . . . . ?
C21' C16' Se1 C16 -129(6) . . . . ?
C17' C16' Se1 C15 72.0(14) . . . . ?
C21' C16' Se1 C15 -96.7(13) . . . . ?
C7 C15 Se1 C16 -97.6(4) . . . . ?
C7 C15 Se1 C16' -103.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.091
