# 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 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. 
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data_kk48a
_database_code_depnum_ccdc_archive 'CCDC 1817361'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H25 N2 O2 Se 1+, 0.5(I2), I 1-'
_chemical_formula_sum            'C23 H25 I2 N2 O2 Se'
_chemical_formula_weight         694.21

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'
I I -0.4742 1.8119 '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                   7.634(6)
_cell_length_b                   11.179(11)
_cell_length_c                   15.757(13)
_cell_angle_alpha                75.93(6)
_cell_angle_beta                 79.26(5)
_cell_angle_gamma                70.09(4)
_cell_volume                     1218.4(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1656
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      22.79

_exptl_crystal_description       '2D plate'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_T_max  0.7461

_exptl_special_details           
;
 The crystal was 2D very thin plate.
 We collected at 40 mm and 60 sec per frames.
 The diffraction was obesrved only at low angle (<50)
 and its quality was very low.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8747
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             4221
_reflns_number_gt                2348
_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.

 Ten reflections were omitted being obscured by the beqam-stop,
 while the 4,-4,8 reflection was omitted beacuse of the large
 wΔ²
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0459P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4221
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_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
I1 I -0.08405(9) 0.98472(6) 0.58821(4) 0.0577(2) Uani 1 1 d . . . . .
I2 I -0.29020(10) 0.95442(6) 0.79654(4) 0.0588(2) Uani 1 1 d . . . . .
Se1 Se 0.15193(13) 0.63028(8) 0.55895(6) 0.0424(3) Uani 1 1 d . . . . .
O1 O 0.2354(10) 0.3419(7) 0.9270(4) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.2348(10) 0.7214(7) -0.0423(4) 0.075(2) Uani 1 1 d . . . . .
N1 N 0.3218(9) 0.3751(6) 0.6087(4) 0.0388(17) Uani 1 1 d . . . . .
N2 N 0.3019(9) 0.4450(6) 0.2989(4) 0.0360(17) Uani 1 1 d . . . . .
C1 C 0.1728(11) 0.5510(8) 0.6779(6) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1071(12) 0.6137(9) 0.7502(6) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.0463 0.7025 0.7427 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1359(13) 0.5400(9) 0.8308(6) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.0980 0.5788 0.8799 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2229(13) 0.4042(10) 0.8420(6) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.2881(13) 0.3448(9) 0.7698(6) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.3491 0.2560 0.7766 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2597(12) 0.4210(9) 0.6880(6) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.2748(11) 0.4634(7) 0.5322(5) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.3155(12) 0.4264(8) 0.4537(6) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.3737 0.3381 0.4553 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2818(11) 0.5036(8) 0.3696(6) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.2294(12) 0.6404(8) 0.3500(6) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.2143 0.6831 0.3960 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2003(13) 0.7126(8) 0.2699(6) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.1596 0.8026 0.2619 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2310(12) 0.6525(8) 0.1985(6) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.2125(12) 0.7242(8) 0.1132(6) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.1794 0.8142 0.1029 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2429(13) 0.6619(9) 0.0449(6) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.2938(14) 0.5282(10) 0.0594(6) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.3110 0.4878 0.0120 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3191(12) 0.4546(9) 0.1406(6) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.3590 0.3646 0.1487 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2842(12) 0.5160(9) 0.2130(6) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.3108(16) 0.2020(11) 0.9431(7) 0.081(4) Uani 1 1 d . . . . .
H18A H 0.2309 0.1670 0.9229 0.122 Uiso 1 1 calc R U . . .
H18B H 0.3174 0.1694 1.0050 0.122 Uiso 1 1 calc R U . . .
H18C H 0.4342 0.1768 0.9120 0.122 Uiso 1 1 calc R U . . .
C19 C 0.4244(12) 0.2364(7) 0.6078(5) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.4930 0.1998 0.6589 0.053 Uiso 1 1 calc R U . . .
H19B H 0.5154 0.2306 0.5558 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3016(14) 0.1564(9) 0.6081(7) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.3775 0.0682 0.6077 0.107 Uiso 1 1 calc R U . . .
H20B H 0.2359 0.1900 0.5568 0.107 Uiso 1 1 calc R U . . .
H20C H 0.2127 0.1598 0.6600 0.107 Uiso 1 1 calc R U . . .
C21 C 0.1882(18) 0.8583(11) -0.0642(7) 0.096(4) Uani 1 1 d . . . . .
H21A H 0.1829 0.8865 -0.1266 0.144 Uiso 1 1 calc R U . . .
H21B H 0.2817 0.8848 -0.0473 0.144 Uiso 1 1 calc R U . . .
H21C H 0.0682 0.8965 -0.0337 0.144 Uiso 1 1 calc R U . . .
C22 C 0.3421(12) 0.3034(8) 0.3137(6) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.2840 0.2834 0.2713 0.055 Uiso 1 1 calc R U . . .
H22B H 0.2861 0.2738 0.3721 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5512(13) 0.2299(9) 0.3053(7) 0.064(3) Uani 1 1 d . . . . .
H23A H 0.5691 0.1384 0.3172 0.096 Uiso 1 1 calc R U . . .
H23B H 0.6098 0.2495 0.3469 0.096 Uiso 1 1 calc R U . . .
H23C H 0.6065 0.2555 0.2467 0.096 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
I1 I1 2.828(3) 2_576 ?
Se1 C1 1.880(8) . ?
Se1 C7 1.892(8) . ?
O1 C4 1.355(10) . ?
O1 C18 1.445(11) . ?
O2 C14 1.376(10) . ?
O2 C21 1.417(11) . ?
N1 C7 1.378(10) . ?
N1 C6 1.404(10) . ?
N1 C19 1.482(10) . ?
N2 C9 1.384(10) . ?
N2 C17 1.397(10) . ?
N2 C22 1.473(9) . ?
C1 C6 1.359(11) . ?
C1 C2 1.407(11) . ?
C2 C3 1.346(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(12) . ?
C5 C6 1.372(11) . ?
C5 H5 0.9300 . ?
C7 C8 1.347(11) . ?
C8 C9 1.410(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(11) . ?
C10 C11 1.334(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(11) . ?
C12 C17 1.409(11) . ?
C13 C14 1.363(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(12) . ?
C15 C16 1.350(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(11) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.499(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.524(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 C7 87.0(4) . . ?
C4 O1 C18 117.1(8) . . ?
C14 O2 C21 118.5(8) . . ?
C7 N1 C6 117.0(7) . . ?
C7 N1 C19 121.4(7) . . ?
C6 N1 C19 121.5(7) . . ?
C9 N2 C17 122.1(7) . . ?
C9 N2 C22 119.6(7) . . ?
C17 N2 C22 118.3(7) . . ?
C6 C1 C2 122.1(8) . . ?
C6 C1 Se1 111.9(6) . . ?
C2 C1 Se1 126.1(7) . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O1 C4 C5 124.8(10) . . ?
O1 C4 C3 114.5(9) . . ?
C5 C4 C3 120.7(9) . . ?
C6 C5 C4 117.8(9) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C1 C6 C5 121.1(8) . . ?
C1 C6 N1 114.6(8) . . ?
C5 C6 N1 124.3(8) . . ?
C8 C7 N1 121.2(7) . . ?
C8 C7 Se1 129.4(6) . . ?
N1 C7 Se1 109.3(6) . . ?
C7 C8 C9 128.6(8) . . ?
C7 C8 H8 115.7 . . ?
C9 C8 H8 115.7 . . ?
N2 C9 C8 119.8(7) . . ?
N2 C9 C10 115.4(7) . . ?
C8 C9 C10 124.8(7) . . ?
C11 C10 C9 124.4(8) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 C17 119.1(8) . . ?
C13 C12 C17 119.6(8) . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 O2 125.1(9) . . ?
C13 C14 C15 120.7(9) . . ?
O2 C14 C15 114.1(9) . . ?
C16 C15 C14 121.6(9) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.2(9) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C12 119.1(8) . . ?
N2 C17 C16 121.6(8) . . ?
C12 C17 C16 119.2(9) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 114.3(7) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 113.1(7) . . ?
N2 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
C7 Se1 C1 C6 0.0(6) . . . . ?
C7 Se1 C1 C2 -179.4(7) . . . . ?
C6 C1 C2 C3 0.9(12) . . . . ?
Se1 C1 C2 C3 -179.8(7) . . . . ?
C1 C2 C3 C4 -2.1(13) . . . . ?
C18 O1 C4 C5 -4.4(13) . . . . ?
C18 O1 C4 C3 175.7(8) . . . . ?
C2 C3 C4 O1 -177.3(8) . . . . ?
C2 C3 C4 C5 2.9(14) . . . . ?
O1 C4 C5 C6 178.0(8) . . . . ?
C3 C4 C5 C6 -2.1(13) . . . . ?
C2 C1 C6 C5 -0.3(13) . . . . ?
Se1 C1 C6 C5 -179.7(6) . . . . ?
C2 C1 C6 N1 -177.9(7) . . . . ?
Se1 C1 C6 N1 2.7(9) . . . . ?
C4 C5 C6 C1 0.9(12) . . . . ?
C4 C5 C6 N1 178.3(7) . . . . ?
C7 N1 C6 C1 -5.1(10) . . . . ?
C19 N1 C6 C1 178.2(7) . . . . ?
C7 N1 C6 C5 177.3(8) . . . . ?
C19 N1 C6 C5 0.6(12) . . . . ?
C6 N1 C7 C8 -174.8(7) . . . . ?
C19 N1 C7 C8 1.9(11) . . . . ?
C6 N1 C7 Se1 4.9(8) . . . . ?
C19 N1 C7 Se1 -178.4(6) . . . . ?
C1 Se1 C7 C8 177.0(8) . . . . ?
C1 Se1 C7 N1 -2.6(6) . . . . ?
N1 C7 C8 C9 -178.4(8) . . . . ?
Se1 C7 C8 C9 2.0(13) . . . . ?
C17 N2 C9 C8 -175.0(7) . . . . ?
C22 N2 C9 C8 5.4(11) . . . . ?
C17 N2 C9 C10 4.2(11) . . . . ?
C22 N2 C9 C10 -175.4(7) . . . . ?
C7 C8 C9 N2 -168.0(8) . . . . ?
C7 C8 C9 C10 12.8(14) . . . . ?
N2 C9 C10 C11 -0.2(13) . . . . ?
C8 C9 C10 C11 179.0(9) . . . . ?
C9 C10 C11 C12 -3.4(14) . . . . ?
C10 C11 C12 C13 -176.3(8) . . . . ?
C10 C11 C12 C17 2.9(13) . . . . ?
C11 C12 C13 C14 -179.7(9) . . . . ?
C17 C12 C13 C14 1.1(13) . . . . ?
C12 C13 C14 O2 -177.8(8) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C21 O2 C14 C13 -1.2(15) . . . . ?
C21 O2 C14 C15 -178.5(9) . . . . ?
C13 C14 C15 C16 -1.5(15) . . . . ?
O2 C14 C15 C16 176.0(8) . . . . ?
C14 C15 C16 C17 3.0(14) . . . . ?
C9 N2 C17 C12 -4.7(11) . . . . ?
C22 N2 C17 C12 174.9(7) . . . . ?
C9 N2 C17 C16 175.1(8) . . . . ?
C22 N2 C17 C16 -5.3(11) . . . . ?
C11 C12 C17 N2 0.9(12) . . . . ?
C13 C12 C17 N2 -179.8(7) . . . . ?
C11 C12 C17 C16 -178.8(8) . . . . ?
C13 C12 C17 C16 0.5(13) . . . . ?
C15 C16 C17 N2 177.8(8) . . . . ?
C15 C16 C17 C12 -2.5(13) . . . . ?
C7 N1 C19 C20 -84.3(10) . . . . ?
C6 N1 C19 C20 92.2(9) . . . . ?
C9 N2 C22 C23 -91.1(9) . . . . ?
C17 N2 C22 C23 89.3(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 I2 0.93 3.27 4.110(10) 152.0 .
C10 H10 Se1 0.93 2.48 3.216(9) 135.7 .
C15 H15 O1 0.93 2.60 3.461(11) 153.4 1_554
C18 H18B I2 0.96 3.10 4.047(11) 171.0 2_567
C19 H19A I2 0.97 3.21 4.088(9) 150.9 1_645
C22 H22A I2 0.97 3.08 3.866(8) 139.0 2_566

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.148

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_kk54a_1
_database_code_depnum_ccdc_archive 'CCDC 1817362'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H25 N2 O Se),2(C7 H7 O3 S), C H2 Cl2'
_chemical_formula_sum            'C61 H66 Cl2 N4 O8 S2 Se2'
_chemical_formula_weight         1276.11

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   8.008(7)
_cell_length_b                   11.380(9)
_cell_length_c                   17.301(13)
_cell_angle_alpha                74.32(3)
_cell_angle_beta                 86.43(2)
_cell_angle_gamma                70.07(2)
_cell_volume                     1426(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    998
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      18.44

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.523
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  0.7448

_exptl_special_details           
;
Collected at low temperature with Bruker Kryoflex.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12265
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.679
_diffrn_reflns_theta_max         23.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.757
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.757
_reflns_number_total             3916
_reflns_number_gt                2468
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
16 reflection at low angle, totally or partially obscured by the
beam-stop were omitted (see _shelx_res_file below)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0670P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3916
_refine_ls_number_parameters     370
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_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 0.39136(9) 0.33081(7) 0.61607(4) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.6005(6) 0.4539(4) 0.9038(3) 0.0327(12) Uani 1 1 d . . . . .
N1 N 0.3647(7) 0.5667(5) 0.6292(3) 0.0228(13) Uani 1 1 d . . . . .
N2 N 0.0739(7) 0.6436(5) 0.3773(3) 0.0255(14) Uani 1 1 d . . . . .
C1 C 0.4699(8) 0.3519(7) 0.7099(4) 0.0248(17) Uani 1 1 d . . . . .
C2 C 0.5469(8) 0.2589(7) 0.7812(4) 0.0291(18) Uani 1 1 d . . . . .
H2 H 0.5710 0.1694 0.7861 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5870(9) 0.2979(7) 0.8440(4) 0.0321(18) Uani 1 1 d . . . . .
H3 H 0.6360 0.2352 0.8928 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5572(8) 0.4271(7) 0.8370(4) 0.0257(17) Uani 1 1 d . . . . .
C5 C 0.4828(8) 0.5226(7) 0.7669(4) 0.0270(17) Uani 1 1 d . . . . .
H5 H 0.4616 0.6116 0.7621 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4408(8) 0.4812(7) 0.7039(4) 0.0252(17) Uani 1 1 d . . . . .
C7 C 0.3210(8) 0.5136(6) 0.5744(4) 0.0237(17) Uani 1 1 d . . . . .
C8 C 0.2300(8) 0.5891(7) 0.5021(4) 0.0232(16) Uani 1 1 d . . . . .
H8A H 0.1963 0.6801 0.4946 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1811(8) 0.5516(6) 0.4392(4) 0.0248(17) Uani 1 1 d . . . . .
C10 C 0.2400(8) 0.4210(6) 0.4321(4) 0.0254(17) Uani 1 1 d . . . . .
H10 H 0.3104 0.3531 0.4745 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1986(8) 0.3921(6) 0.3674(4) 0.0253(17) Uani 1 1 d . . . . .
H11 H 0.2399 0.3043 0.3652 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0943(8) 0.4895(7) 0.3023(4) 0.0284(18) Uani 1 1 d . . . . .
C13 C 0.0531(9) 0.4622(7) 0.2322(4) 0.0306(18) Uani 1 1 d . . . . .
H13 H 0.0952 0.3750 0.2290 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0454(9) 0.5570(8) 0.1687(4) 0.0326(19) Uani 1 1 d . . . . .
C15 C -0.1005(9) 0.6836(7) 0.1755(4) 0.0313(18) Uani 1 1 d . . . . .
H15 H -0.1673 0.7512 0.1319 0.038 Uiso 1 1 calc R U . . .
C16 C -0.0639(8) 0.7162(7) 0.2413(4) 0.0296(18) Uani 1 1 d . . . . .
H16 H -0.1051 0.8042 0.2429 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0360(8) 0.6177(7) 0.3071(4) 0.0235(17) Uani 1 1 d . . . . .
C18 C 0.5647(10) 0.5866(7) 0.9020(4) 0.0370(19) Uani 1 1 d . . . . .
H18A H 0.6022 0.5915 0.9536 0.056 Uiso 1 1 calc R U . . .
H18B H 0.4370 0.6340 0.8925 0.056 Uiso 1 1 calc R U . . .
H18C H 0.6304 0.6252 0.8588 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3293(9) 0.7068(6) 0.6134(4) 0.0281(18) Uani 1 1 d . . . . .
H19A H 0.3402 0.7438 0.5553 0.034 Uiso 1 1 calc R U . . .
H19B H 0.4193 0.7213 0.6430 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1466(9) 0.7755(7) 0.6386(5) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.1277 0.8683 0.6274 0.061 Uiso 1 1 calc R U . . .
H20B H 0.1360 0.7399 0.6963 0.061 Uiso 1 1 calc R U . . .
H20C H 0.0571 0.7629 0.6086 0.061 Uiso 1 1 calc R U . . .
C21 C -0.0129(9) 0.7793(7) 0.3853(4) 0.0327(18) Uani 1 1 d . . . . .
H21A H -0.1305 0.8180 0.3569 0.039 Uiso 1 1 calc R U . . .
H21B H -0.0321 0.7765 0.4428 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0960(9) 0.8616(7) 0.3519(5) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.0353 0.9491 0.3581 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1136 0.8659 0.2948 0.058 Uiso 1 1 calc R U . . .
H22C H 0.2117 0.8246 0.3807 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0915(10) 0.5272(8) 0.0959(4) 0.047(2) Uani 1 1 d . . . . .
H23A H -0.1624 0.6077 0.0579 0.071 Uiso 0.5 1 calc R U P . .
H23B H -0.1602 0.4683 0.1112 0.071 Uiso 0.5 1 calc R U P . .
H23C H 0.0178 0.4860 0.0706 0.071 Uiso 0.5 1 calc R U P . .
H23D H -0.0408 0.4336 0.1019 0.071 Uiso 0.5 1 calc R U P . .
H23E H -0.0430 0.5730 0.0486 0.071 Uiso 0.5 1 calc R U P . .
H23F H -0.2210 0.5553 0.0892 0.071 Uiso 0.5 1 calc R U P . .
S1 S 0.4539(2) -0.06169(18) 0.74618(11) 0.0314(5) Uani 1 1 d . . . . .
O2 O 0.5094(7) -0.1692(5) 0.7114(3) 0.0550(16) Uani 1 1 d . . . . .
O3 O 0.2965(7) -0.0529(6) 0.7915(3) 0.0673(18) Uani 1 1 d . . . . .
O4 O 0.4433(6) 0.0604(4) 0.6899(3) 0.0397(13) Uani 1 1 d . . . . .
C24 C 0.6287(8) -0.0939(6) 0.8161(4) 0.0242(17) Uani 1 1 d . . . . .
C25 C 0.7987(9) -0.1127(6) 0.7889(4) 0.0281(17) Uani 1 1 d . . . . .
H25 H 0.8212 -0.1116 0.7342 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9372(9) -0.1334(6) 0.8406(4) 0.0300(18) Uani 1 1 d . . . . .
H26 H 1.0535 -0.1457 0.8207 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9097(9) -0.1363(7) 0.9207(4) 0.0325(18) Uani 1 1 d . . . . .
C28 C 0.7375(10) -0.1138(7) 0.9467(4) 0.0368(19) Uani 1 1 d . . . . .
H28 H 0.7147 -0.1122 1.0010 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5959(9) -0.0935(7) 0.8957(4) 0.0331(19) Uani 1 1 d . . . . .
H29 H 0.4791 -0.0795 0.9152 0.040 Uiso 1 1 calc R U . . .
C30 C 1.0625(10) -0.1611(8) 0.9774(5) 0.051(2) Uani 1 1 d . . . . .
H30A H 1.1733 -0.1745 0.9482 0.076 Uiso 0.5 1 calc R U P . .
H30B H 1.0730 -0.2385 1.0216 0.076 Uiso 0.5 1 calc R U P . .
H30C H 1.0399 -0.0862 0.9992 0.076 Uiso 0.5 1 calc R U P . .
H30D H 1.0175 -0.1583 1.0311 0.076 Uiso 0.5 1 calc R U P . .
H30E H 1.1178 -0.0943 0.9577 0.076 Uiso 0.5 1 calc R U P . .
H30F H 1.1508 -0.2466 0.9801 0.076 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.6647(8) -0.0773(6) 0.5115(3) 0.0806(17) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.2807(7) 0.0092(5) 0.4811(3) 0.0654(16) Uani 0.5 1 d D . P A -1
C31 C 0.4644(10) 0.0505(17) 0.4996(13) 0.064(6) Uani 0.5 1 d D U P A -1
H31A H 0.4730 0.1228 0.4543 0.077 Uiso 0.5 1 calc R U P A -1
H31B H 0.4442 0.0814 0.5488 0.077 Uiso 0.5 1 calc R U P A -1


_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 1.879(7) . ?
Se1 C7 1.898(7) . ?
O1 C4 1.365(7) . ?
O1 C18 1.430(8) . ?
N1 C7 1.372(8) . ?
N1 C6 1.414(8) . ?
N1 C19 1.471(8) . ?
N2 C9 1.369(8) . ?
N2 C17 1.397(8) . ?
N2 C21 1.504(8) . ?
C1 C6 1.385(9) . ?
C1 C2 1.402(9) . ?
C2 C3 1.371(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C5 C6 1.397(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.393(9) . ?
C8 C9 1.393(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.435(9) . ?
C10 C11 1.337(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(9) . ?
C11 H11 0.9500 . ?
C12 C17 1.396(9) . ?
C12 C13 1.414(9) . ?
C13 C14 1.371(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(9) . ?
C14 C23 1.488(9) . ?
C15 C16 1.364(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(9) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.506(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.474(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
S1 O3 1.432(5) . ?
S1 O2 1.432(5) . ?
S1 O4 1.443(5) . ?
S1 C24 1.783(7) . ?
C24 C25 1.377(9) . ?
C24 C29 1.387(9) . ?
C25 C26 1.386(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(9) . ?
C27 C30 1.518(9) . ?
C28 C29 1.397(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
Cl1 C31 1.737(11) . ?
Cl2 C31 1.760(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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 C7 87.5(3) . . ?
C4 O1 C18 118.2(5) . . ?
C7 N1 C6 117.1(6) . . ?
C7 N1 C19 122.3(6) . . ?
C6 N1 C19 120.5(5) . . ?
C9 N2 C17 123.5(5) . . ?
C9 N2 C21 118.9(5) . . ?
C17 N2 C21 117.5(5) . . ?
C6 C1 C2 118.9(6) . . ?
C6 C1 Se1 111.3(5) . . ?
C2 C1 Se1 129.8(5) . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O1 C4 C3 115.3(6) . . ?
O1 C4 C5 123.1(6) . . ?
C3 C4 C5 121.6(7) . . ?
C4 C5 C6 116.9(6) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C1 C6 C5 122.3(7) . . ?
C1 C6 N1 114.3(6) . . ?
C5 C6 N1 123.4(6) . . ?
N1 C7 C8 122.4(6) . . ?
N1 C7 Se1 109.6(5) . . ?
C8 C7 Se1 127.9(5) . . ?
C9 C8 C7 129.9(6) . . ?
C9 C8 H8A 115.1 . . ?
C7 C8 H8A 115.1 . . ?
N2 C9 C8 119.6(6) . . ?
N2 C9 C10 115.8(6) . . ?
C8 C9 C10 124.6(6) . . ?
C11 C10 C9 121.9(7) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C17 C12 C13 119.3(7) . . ?
C17 C12 C11 118.1(6) . . ?
C13 C12 C11 122.6(6) . . ?
C14 C13 C12 122.5(7) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 116.6(7) . . ?
C13 C14 C23 122.1(7) . . ?
C15 C14 C23 121.3(7) . . ?
C16 C15 C14 123.7(7) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 N2 118.9(6) . . ?
C12 C17 C16 118.5(6) . . ?
N2 C17 C16 122.6(6) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 111.7(5) . . ?
N1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 111.8(5) . . ?
C22 C21 H21A 109.3 . . ?
N2 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N2 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C23 H23D 109.5 . . ?
H23A C23 H23D 141.1 . . ?
H23B C23 H23D 56.3 . . ?
H23C C23 H23D 56.3 . . ?
C14 C23 H23E 109.5 . . ?
H23A C23 H23E 56.3 . . ?
H23B C23 H23E 141.1 . . ?
H23C C23 H23E 56.3 . . ?
H23D C23 H23E 109.5 . . ?
C14 C23 H23F 109.5 . . ?
H23A C23 H23F 56.3 . . ?
H23B C23 H23F 56.3 . . ?
H23C C23 H23F 141.1 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
O3 S1 O2 113.6(4) . . ?
O3 S1 O4 112.1(3) . . ?
O2 S1 O4 113.8(3) . . ?
O3 S1 C24 106.4(3) . . ?
O2 S1 C24 104.9(3) . . ?
O4 S1 C24 105.2(3) . . ?
C25 C24 C29 119.5(6) . . ?
C25 C24 S1 118.7(5) . . ?
C29 C24 S1 121.6(5) . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.4(6) . . ?
C26 C27 C30 121.1(7) . . ?
C28 C27 C30 121.5(7) . . ?
C27 C28 C29 122.2(7) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 118.9(7) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30D 109.5 . . ?
H30A C30 H30D 141.1 . . ?
H30B C30 H30D 56.3 . . ?
H30C C30 H30D 56.3 . . ?
C27 C30 H30E 109.5 . . ?
H30A C30 H30E 56.3 . . ?
H30B C30 H30E 141.1 . . ?
H30C C30 H30E 56.3 . . ?
H30D C30 H30E 109.5 . . ?
C27 C30 H30F 109.5 . . ?
H30A C30 H30F 56.3 . . ?
H30B C30 H30F 56.3 . . ?
H30C C30 H30F 141.1 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
Cl1 C31 Cl2 113.6(10) . . ?
Cl1 C31 H31A 108.9 . . ?
Cl2 C31 H31A 108.9 . . ?
Cl1 C31 H31B 108.9 . . ?
Cl2 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-2

