# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4213

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

_chemical_formula_sum            'C24 H16 O3 Se'
_chemical_formula_moiety         'C24 H16 O3 Se'
_chemical_formula_weight         431.35
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.96379(18)
_cell_length_b                   10.04828(18)
_cell_length_c                   19.6441(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1966.75(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      4.44
_cell_measurement_theta_max      68.08
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872.00
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.759

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20082
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_full        68.16
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3526
_reflns_number_gt                2814
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.2220
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1494 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.7943 1.1372
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.32854(8) 0.85559(9) 0.12168(4) 0.0709(4) Uani 1.0 4 d . . .
O2 O 0.6411(5) 0.9586(6) 0.2468(2) 0.0613(12) Uani 1.0 4 d . . .
O3 O 0.5637(6) 1.0236(7) 0.3480(3) 0.0804(17) Uani 1.0 4 d . . .
O29 O 0.4167(6) 0.7251(7) 0.3038(4) 0.0811(16) Uani 1.0 4 d . . .
C5 C 0.2047(8) 0.9950(10) 0.0150(4) 0.072(2) Uani 1.0 4 d . . .
C6 C 0.3435(8) 1.1386(9) 0.0826(4) 0.0679(18) Uani 1.0 4 d . . .
C7 C 0.2922(8) 1.0138(9) 0.0687(4) 0.067(2) Uani 1.0 4 d . . .
C8 C 0.5848(7) 0.9244(9) 0.1845(4) 0.0606(18) Uani 1.0 4 d . . .
C9 C 0.4479(8) 0.9194(8) 0.1875(3) 0.0591(16) Uani 1.0 4 d . . .
C10 C 0.6806(8) 0.9025(7) 0.1291(4) 0.0604(15) Uani 1.0 4 d . . .
C11 C 0.4077(7) 0.9543(8) 0.2597(4) 0.0575(16) Uani 1.0 4 d . . .
C12 C 0.5403(8) 0.9852(8) 0.2930(4) 0.0601(17) Uani 1.0 4 d . . .
C13 C 0.3513(7) 0.8245(8) 0.2927(4) 0.0598(17) Uani 1.0 4 d . . .
C14 C 0.2957(8) 1.0551(9) 0.2687(4) 0.0694(19) Uani 1.0 4 d . . .
C15 C 0.1771(8) 0.9765(10) 0.2952(4) 0.071(2) Uani 1.0 4 d . . .
C16 C 0.8166(7) 0.8730(10) 0.1461(5) 0.078(3) Uani 1.0 4 d . . .
C17 C 0.2097(9) 0.8474(10) 0.3086(4) 0.0700(19) Uani 1.0 4 d . . .
C18 C 0.7396(10) 0.8936(10) 0.0109(5) 0.084(3) Uani 1.0 4 d . . .
C19 C 0.6458(10) 0.9133(9) 0.0615(4) 0.075(3) Uani 1.0 4 d . . .
C20 C 0.1156(9) 0.7548(13) 0.3349(4) 0.087(3) Uani 1.0 4 d . . .
C21 C 0.1666(10) 1.1034(11) -0.0239(4) 0.083(3) Uani 1.0 4 d . . .
C22 C 0.8712(10) 0.8639(12) 0.0274(5) 0.088(3) Uani 1.0 4 d . . .
C23 C -0.0138(11) 0.7986(17) 0.3453(6) 0.107(4) Uani 1.0 4 d . . .
C24 C 0.9123(7) 0.8548(15) 0.0957(6) 0.097(4) Uani 1.0 4 d . . .
C25 C 0.2190(9) 1.2259(12) -0.0118(4) 0.084(3) Uani 1.0 4 d . . .
C26 C 0.3087(9) 1.2450(10) 0.0431(5) 0.079(3) Uani 1.0 4 d . . .
C27 C 0.0468(8) 1.0262(14) 0.3063(5) 0.096(4) Uani 1.0 4 d . . .
C28 C -0.0471(10) 0.9284(17) 0.3329(6) 0.110(4) Uani 1.0 4 d . . .
H5 H 0.1711 0.9088 0.0050 0.0858 Uiso 1.0 4 calc R . .
H6 H 0.4031 1.1505 0.1199 0.0815 Uiso 1.0 4 calc R . .
H14A H 0.3222 1.1249 0.3016 0.0833 Uiso 1.0 4 calc R . .
H14B H 0.2735 1.0980 0.2247 0.0833 Uiso 1.0 4 calc R . .
H16 H 0.8419 0.8656 0.1926 0.0936 Uiso 1.0 4 calc R . .
H18 H 0.7138 0.9006 -0.0355 0.1009 Uiso 1.0 4 calc R . .
H19 H 0.5559 0.9345 0.0496 0.0905 Uiso 1.0 4 calc R . .
H20 H 0.1409 0.6658 0.3450 0.1045 Uiso 1.0 4 calc R . .
H21 H 0.1031 1.0920 -0.0595 0.0998 Uiso 1.0 4 calc R . .
H22 H 0.9346 0.8494 -0.0079 0.1053 Uiso 1.0 4 calc R . .
H23 H -0.0802 0.7383 0.3611 0.1286 Uiso 1.0 4 calc R . .
H24 H 1.0031 0.8367 0.1071 0.1159 Uiso 1.0 4 calc R . .
H25 H 0.1954 1.2988 -0.0402 0.1005 Uiso 1.0 4 calc R . .
H26 H 0.3444 1.3308 0.0524 0.0952 Uiso 1.0 4 calc R . .
H27 H 0.0223 1.1158 0.2971 0.1152 Uiso 1.0 4 calc R . .
H28 H -0.1364 0.9561 0.3422 0.1315 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se1 C7 1.935(9) yes . .
Se1 C9 1.869(7) yes . .
O2 C8 1.388(8) yes . .
O2 C12 1.379(9) yes . .
O3 C12 1.171(9) yes . .
O29 C13 1.212(10) yes . .
C5 C7 1.380(11) yes . .
C5 C21 1.384(13) yes . .
C6 C7 1.382(12) yes . .
C6 C26 1.366(12) yes . .
C8 C9 1.367(10) yes . .
C8 C10 1.465(10) yes . .
C9 C11 1.515(10) yes . .
C10 C16 1.426(10) yes . .
C10 C19 1.377(10) yes . .
C11 C12 1.507(10) yes . .
C11 C13 1.562(11) yes . .
C11 C14 1.518(11) yes . .
C13 C17 1.463(11) yes . .
C14 C15 1.514(12) yes . .
C15 C17 1.363(13) yes . .
C15 C27 1.408(12) yes . .
C16 C24 1.386(12) yes . .
C17 C20 1.418(14) yes . .
C18 C19 1.378(13) yes . .
C18 C22 1.383(14) yes . .
C20 C23 1.378(15) yes . .
C21 C25 1.358(16) yes . .
C22 C24 1.406(14) yes . .
C23 C28 1.37(3) yes . .
C25 C26 1.413(12) yes . .
C27 C28 1.454(18) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C7 Se1 C9 102.1(4) yes . . .
C8 O2 C12 109.5(5) yes . . .
C7 C5 C21 119.2(9) yes . . .
C7 C6 C26 120.2(7) yes . . .
Se1 C7 C5 114.6(7) yes . . .
Se1 C7 C6 124.7(6) yes . . .
C5 C7 C6 120.6(8) yes . . .
O2 C8 C9 112.0(6) yes . . .
O2 C8 C10 115.4(6) yes . . .
C9 C8 C10 132.6(7) yes . . .
Se1 C9 C8 128.2(6) yes . . .
Se1 C9 C11 124.0(5) yes . . .
C8 C9 C11 107.1(6) yes . . .
C8 C10 C16 118.5(7) yes . . .
C8 C10 C19 122.7(7) yes . . .
C16 C10 C19 118.8(7) yes . . .
C9 C11 C12 102.9(6) yes . . .
C9 C11 C13 106.9(6) yes . . .
C9 C11 C14 117.3(6) yes . . .
C12 C11 C13 107.9(6) yes . . .
C12 C11 C14 117.2(7) yes . . .
C13 C11 C14 104.1(6) yes . . .
O2 C12 O3 121.8(7) yes . . .
O2 C12 C11 108.2(6) yes . . .
O3 C12 C11 130.0(7) yes . . .
O29 C13 C11 124.7(7) yes . . .
O29 C13 C17 127.6(8) yes . . .
C11 C13 C17 107.7(7) yes . . .
C11 C14 C15 105.4(7) yes . . .
C14 C15 C17 112.1(8) yes . . .
C14 C15 C27 126.0(9) yes . . .
C17 C15 C27 121.9(9) yes . . .
C10 C16 C24 121.0(8) yes . . .
C13 C17 C15 109.8(8) yes . . .
C13 C17 C20 127.7(9) yes . . .
C15 C17 C20 122.5(9) yes . . .
C19 C18 C22 120.3(8) yes . . .
C10 C19 C18 120.9(9) yes . . .
C17 C20 C23 117.6(12) yes . . .
C5 C21 C25 120.7(9) yes . . .
C18 C22 C24 120.9(9) yes . . .
C20 C23 C28 120.4(12) yes . . .
C16 C24 C22 118.2(8) yes . . .
C21 C25 C26 120.0(10) yes . . .
C6 C26 C25 119.2(9) yes . . .
C15 C27 C28 114.1(12) yes . . .
C23 C28 C27 123.6(10) yes . . .
C7 C5 H5 120.405 no . . .
C21 C5 H5 120.406 no . . .
C7 C6 H6 119.880 no . . .
C26 C6 H6 119.876 no . . .
C11 C14 H14A 110.654 no . . .
C11 C14 H14B 110.656 no . . .
C15 C14 H14A 110.660 no . . .
C15 C14 H14B 110.653 no . . .
H14A C14 H14B 108.767 no . . .
C10 C16 H16 119.522 no . . .
C24 C16 H16 119.526 no . . .
C19 C18 H18 119.835 no . . .
C22 C18 H18 119.847 no . . .
C10 C19 H19 119.565 no . . .
C18 C19 H19 119.569 no . . .
C17 C20 H20 121.214 no . . .
C23 C20 H20 121.207 no . . .
C5 C21 H21 119.666 no . . .
C25 C21 H21 119.668 no . . .
C18 C22 H22 119.542 no . . .
C24 C22 H22 119.544 no . . .
C20 C23 H23 119.808 no . . .
C28 C23 H23 119.819 no . . .
C16 C24 H24 120.911 no . . .
C22 C24 H24 120.917 no . . .
C21 C25 H25 119.979 no . . .
C26 C25 H25 119.986 no . . .
C6 C26 H26 120.411 no . . .
C25 C26 H26 120.395 no . . .
C15 C27 H27 122.946 no . . .
C28 C27 H27 122.952 no . . .
C23 C28 H28 118.216 no . . .
C27 C28 H28 118.225 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 Se1 C9 C8 -90.4(7) no . . . .
C7 Se1 C9 C11 100.4(6) no . . . .
C9 Se1 C7 C5 179.9(5) no . . . .
C9 Se1 C7 C6 -2.2(6) no . . . .
C8 O2 C12 O3 -175.5(7) no . . . .
C8 O2 C12 C11 5.2(8) no . . . .
C12 O2 C8 C9 -3.4(9) no . . . .
C12 O2 C8 C10 175.9(6) no . . . .
C7 C5 C21 C25 3.0(12) no . . . .
C21 C5 C7 Se1 176.7(7) no . . . .
C21 C5 C7 C6 -1.3(11) no . . . .
C7 C6 C26 C25 0.5(12) no . . . .
C26 C6 C7 Se1 -178.2(6) no . . . .
C26 C6 C7 C5 -0.4(11) no . . . .
O2 C8 C9 Se1 -170.5(6) no . . . .
O2 C8 C9 C11 0.1(9) no . . . .
O2 C8 C10 C16 20.9(10) no . . . .
O2 C8 C10 C19 -157.1(6) no . . . .
C9 C8 C10 C16 -160.0(9) no . . . .
C9 C8 C10 C19 22.0(14) no . . . .
C10 C8 C9 Se1 10.3(15) no . . . .
C10 C8 C9 C11 -179.0(8) no . . . .
Se1 C9 C11 C12 174.0(5) no . . . .
Se1 C9 C11 C13 60.5(7) no . . . .
Se1 C9 C11 C14 -55.8(9) no . . . .
C8 C9 C11 C12 2.9(8) no . . . .
C8 C9 C11 C13 -110.6(7) no . . . .
C8 C9 C11 C14 133.0(7) no . . . .
C8 C10 C16 C24 -178.3(7) no . . . .
C8 C10 C19 C18 179.1(7) no . . . .
C16 C10 C19 C18 1.1(12) no . . . .
C19 C10 C16 C24 -0.2(12) no . . . .
C9 C11 C12 O2 -4.9(8) no . . . .
C9 C11 C12 O3 175.9(8) no . . . .
C9 C11 C13 O29 65.3(8) no . . . .
C9 C11 C13 C17 -116.2(6) no . . . .
C9 C11 C14 C15 109.5(7) no . . . .
C12 C11 C13 O29 -44.8(9) no . . . .
C12 C11 C13 C17 133.7(6) no . . . .
C13 C11 C12 O2 107.9(6) no . . . .
C13 C11 C12 O3 -71.3(10) no . . . .
C12 C11 C14 C15 -127.4(6) no . . . .
C14 C11 C12 O2 -135.1(6) no . . . .
C14 C11 C12 O3 45.7(11) no . . . .
C13 C11 C14 C15 -8.3(7) no . . . .
C14 C11 C13 O29 -170.0(6) no . . . .
C14 C11 C13 C17 8.5(7) no . . . .
O29 C13 C17 C15 173.1(7) no . . . .
O29 C13 C17 C20 -6.1(12) no . . . .
C11 C13 C17 C15 -5.3(7) no . . . .
C11 C13 C17 C20 175.5(6) no . . . .
C11 C14 C15 C17 5.8(8) no . . . .
C11 C14 C15 C27 -174.8(6) no . . . .
C14 C15 C17 C13 -0.2(8) no . . . .
C14 C15 C17 C20 179.0(6) no . . . .
C14 C15 C27 C28 -179.3(7) no . . . .
C17 C15 C27 C28 0.1(11) no . . . .
C27 C15 C17 C13 -179.7(7) no . . . .
C27 C15 C17 C20 -0.5(11) no . . . .
C10 C16 C24 C22 -1.2(17) no . . . .
C13 C17 C20 C23 -179.3(6) no . . . .
C15 C17 C20 C23 1.6(11) no . . . .
C19 C18 C22 C24 -0.8(16) no . . . .
C22 C18 C19 C10 -0.6(15) no . . . .
C17 C20 C23 C28 -2.5(14) no . . . .
C5 C21 C25 C26 -3.0(13) no . . . .
C18 C22 C24 C16 1.7(18) no . . . .
C20 C23 C28 C27 2.3(17) no . . . .
C21 C25 C26 C6 1.2(13) no . . . .
C15 C27 C28 C23 -1.1(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Se1 C10 3.543(8) no . .
Se1 C13 3.381(7) no . .
Se1 C14 3.531(8) no . .
Se1 C19 3.424(10) no . .
O2 O29 3.428(8) no . .
O2 C13 3.311(9) no . .
O2 C16 2.777(10) no . .
O3 O29 3.449(10) no . .
O3 C8 3.369(9) no . .
O3 C9 3.518(9) no . .
O3 C13 3.109(10) no . .
O3 C14 3.108(10) no . .
O29 C8 3.508(10) no . .
O29 C9 3.021(10) no . .
O29 C12 2.896(10) no . .
O29 C14 3.595(11) no . .
O29 C15 3.480(11) no . .
O29 C20 3.076(11) no . .
C5 C26 2.772(14) no . .
C6 C9 3.190(11) no . .
C6 C21 2.759(12) no . .
C7 C25 2.751(14) no . .
C8 C13 3.307(10) no . .
C8 C14 3.572(11) no . .
C9 C15 3.477(11) no . .
C9 C17 3.438(11) no . .
C9 C19 3.164(11) no . .
C10 C22 2.783(12) no . .
C12 C17 3.586(12) no . .
C15 C23 2.789(16) no . .
C16 C18 2.771(12) no . .
C17 C28 2.727(14) no . .
C19 C24 2.801(12) no . .
C20 C27 2.868(19) no . .
Se1 O3 3.554(7) no . 3_645
O2 O29 2.914(9) no . 3_655
O2 C28 3.551(12) no . 1_655
O3 Se1 3.554(7) no . 3_655
O29 O2 2.914(9) no . 3_645
O29 C6 3.383(10) no . 3_645
O29 C8 3.031(11) no . 3_645
O29 C9 3.360(10) no . 3_645
O29 C11 3.467(10) no . 3_645
O29 C12 3.101(10) no . 3_645
C5 C22 3.583(13) no . 1_455
C6 O29 3.383(10) no . 3_655
C8 O29 3.031(11) no . 3_655
C9 O29 3.360(10) no . 3_655
C11 O29 3.467(10) no . 3_655
C12 O29 3.101(10) no . 3_655
C17 C21 3.547(11) no . 4_575
C20 C25 3.438(12) no . 4_575
C21 C17 3.547(11) no . 4_574
C22 C5 3.583(13) no . 1_655
C25 C20 3.438(12) no . 4_574
C28 O2 3.551(12) no . 1_455
Se1 H5 2.8289 no . .
Se1 H6 3.0552 no . .
Se1 H14B 3.2140 no . .
Se1 H19 2.7870 no . .
O2 H16 2.4520 no . .
O3 H14A 2.7666 no . .
O29 H20 2.9260 no . .
C5 H6 3.2540 no . .
C5 H25 3.2401 no . .
C6 H5 3.2573 no . .
C6 H14B 2.9064 no . .
C6 H19 3.0181 no . .
C6 H25 3.2530 no . .
C7 H14B 3.1857 no . .
C7 H19 2.7718 no . .
C7 H21 3.2417 no . .
C7 H26 3.2428 no . .
C8 H6 3.1708 no . .
C8 H16 2.6329 no . .
C8 H19 2.6691 no . .
C9 H6 2.7120 no . .
C9 H14A 3.2958 no . .
C9 H14B 2.6028 no . .
C9 H19 2.9187 no . .
C10 H18 3.2503 no . .
C10 H24 3.3091 no . .
C11 H6 3.3812 no . .
C12 H14A 2.5928 no . .
C12 H14B 3.1862 no . .
C13 H14A 3.0378 no . .
C13 H14B 3.1519 no . .
C13 H20 2.8270 no . .
C14 H6 3.2580 no . .
C14 H27 2.8471 no . .
C15 H20 3.2915 no . .
C15 H28 3.2635 no . .
C16 H19 3.2743 no . .
C16 H22 3.2537 no . .
C17 H14A 3.0081 no . .
C17 H14B 3.0752 no . .
C17 H23 3.2579 no . .
C17 H27 3.2888 no . .
C18 H24 3.2847 no . .
C19 H6 3.5834 no . .
C19 H16 3.2668 no . .
C19 H22 3.2484 no . .
C20 H28 3.2275 no . .
C21 H26 3.2561 no . .
C22 H16 3.2566 no . .
C22 H19 3.2495 no . .
C23 H27 3.3445 no . .
C24 H18 3.2813 no . .
C25 H5 3.2388 no . .
C25 H6 3.2593 no . .
C26 H21 3.2593 no . .
C27 H14A 2.9195 no . .
C27 H14B 2.8615 no . .
C27 H23 3.3366 no . .
C28 H20 3.2444 no . .
H5 H21 2.3357 no . .
H6 H14B 2.4885 no . .
H6 H19 2.9889 no . .
H6 H26 2.3198 no . .
H14A H27 2.9912 no . .
H14B H27 2.8842 no . .
H16 H24 2.3421 no . .
H18 H19 2.3195 no . .
H18 H22 2.3243 no . .
H20 H23 2.3424 no . .
H21 H25 2.3035 no . .
H22 H24 2.3624 no . .
H23 H28 2.2890 no . .
H25 H26 2.3685 no . .
H27 H28 2.4208 no . .
Se1 H18 3.2865 no . 2_465
Se1 H22 3.2182 no . 2_465
Se1 H24 3.2605 no . 1_455
O2 H14A 3.5047 no . 3_645
O2 H20 3.5083 no . 3_655
O2 H28 2.9040 no . 1_655
O3 H18 3.2764 no . 4_675
O3 H21 2.7218 no . 4_575
O3 H22 3.1050 no . 4_675
O3 H26 2.9022 no . 3_645
O3 H28 3.0669 no . 1_655
O29 H6 2.4565 no . 3_645
O29 H14A 3.4745 no . 3_645
O29 H14B 3.3875 no . 3_645
O29 H21 3.2593 no . 4_575
O29 H25 3.2713 no . 4_575
C5 H22 3.0961 no . 1_455
C5 H24 3.1359 no . 1_455
C6 H23 3.0172 no . 3_555
C7 H23 3.3837 no . 3_555
C7 H24 3.4684 no . 1_455
C8 H14A 3.1605 no . 3_645
C10 H14A 3.1038 no . 3_645
C10 H20 3.2277 no . 3_655
C10 H25 3.4766 no . 2_575
C11 H21 3.5837 no . 4_575
C12 H21 3.3215 no . 4_575
C12 H26 3.5987 no . 3_645
C12 H28 3.3759 no . 1_655
C13 H6 3.4633 no . 3_645
C13 H21 3.0563 no . 4_575
C13 H25 3.5400 no . 4_575
C14 H16 3.4919 no . 3_655
C16 H14A 3.0299 no . 3_645
C16 H20 2.9780 no . 3_655
C16 H27 3.2403 no . 3_645
C17 H21 3.2494 no . 4_575
C17 H25 3.4458 no . 4_575
C18 H5 3.1299 no . 2_565
C18 H25 3.1746 no . 2_575
C18 H26 3.2105 no . 2_575
C19 H5 3.4986 no . 2_565
C19 H22 3.5356 no . 2_465
C19 H25 2.9656 no . 2_575
C20 H25 3.1393 no . 4_575
C20 H27 3.2502 no . 3_545
C21 H22 3.4579 no . 1_455
C21 H23 3.5781 no . 3_555
C21 H26 3.3252 no . 2_475
C22 H5 3.0542 no . 1_655
C22 H5 3.4475 no . 2_565
C22 H26 3.4562 no . 2_575
C23 H14B 3.5576 no . 3_545
C23 H16 3.3950 no . 1_455
C23 H27 3.3474 no . 3_545
C24 H5 3.1818 no . 1_655
C24 H20 3.3766 no . 3_655
C24 H27 3.2591 no . 3_645
C25 H20 3.3239 no . 4_574
C25 H23 3.2684 no . 3_555
C26 H21 3.3748 no . 2_575
C26 H23 2.9538 no . 3_555
C26 H28 3.5389 no . 3_555
C27 H16 3.4297 no . 1_455
C27 H16 3.5862 no . 3_655
C27 H24 3.5884 no . 3_655
C28 H16 3.0372 no . 1_455
C28 H18 3.5210 no . 4_575
H5 C18 3.1299 no . 2_465
H5 C19 3.4986 no . 2_465
H5 C22 3.0542 no . 1_455
H5 C22 3.4475 no . 2_465
H5 C24 3.1818 no . 1_455
H5 H18 3.1938 no . 2_465
H5 H22 2.4435 no . 1_455
H5 H24 2.7106 no . 1_455
H6 O29 2.4565 no . 3_655
H6 C13 3.4633 no . 3_655
H6 H21 3.4737 no . 2_575
H6 H23 3.3571 no . 3_555
H6 H25 3.3454 no . 2_575
H14A O2 3.5047 no . 3_655
H14A O29 3.4745 no . 3_655
H14A C8 3.1605 no . 3_655
H14A C10 3.1038 no . 3_655
H14A C16 3.0299 no . 3_655
H14A H16 2.9218 no . 3_655
H14A H21 3.5698 no . 4_575
H14B O29 3.3875 no . 3_655
H14B C23 3.5576 no . 3_555
H14B H16 3.3459 no . 3_655
H14B H23 2.9231 no . 3_555
H16 C14 3.4919 no . 3_645
H16 C23 3.3950 no . 1_655
H16 C27 3.4297 no . 1_655
H16 C27 3.5862 no . 3_645
H16 C28 3.0372 no . 1_655
H16 H14A 2.9218 no . 3_645
H16 H14B 3.3459 no . 3_645
H16 H20 3.1101 no . 3_655
H16 H27 2.8588 no . 3_645
H16 H28 3.0854 no . 1_655
H18 Se1 3.2865 no . 2_565
H18 O3 3.2764 no . 4_674
H18 C28 3.5210 no . 4_574
H18 H5 3.1938 no . 2_565
H18 H24 3.4736 no . 2_465
H18 H25 3.3719 no . 2_575
H18 H26 3.0155 no . 2_575
H18 H28 2.9053 no . 4_574
H19 H22 3.2041 no . 2_465
H19 H25 3.0251 no . 2_575
H20 O2 3.5083 no . 3_645
H20 C10 3.2277 no . 3_645
H20 C16 2.9780 no . 3_645
H20 C24 3.3766 no . 3_645
H20 C25 3.3239 no . 4_575
H20 H16 3.1101 no . 3_645
H20 H25 2.8061 no . 4_575
H20 H27 3.2695 no . 3_545
H21 O3 2.7218 no . 4_574
H21 O29 3.2593 no . 4_574
H21 C11 3.5837 no . 4_574
H21 C12 3.3215 no . 4_574
H21 C13 3.0563 no . 4_574
H21 C17 3.2494 no . 4_574
H21 C26 3.3748 no . 2_475
H21 H6 3.4737 no . 2_475
H21 H14A 3.5698 no . 4_574
H21 H22 3.1292 no . 1_455
H21 H26 2.6955 no . 2_475
H22 Se1 3.2182 no . 2_565
H22 O3 3.1050 no . 4_674
H22 C5 3.0961 no . 1_655
H22 C19 3.5356 no . 2_565
H22 C21 3.4579 no . 1_655
H22 H5 2.4435 no . 1_655
H22 H19 3.2041 no . 2_565
H22 H21 3.1292 no . 1_655
H22 H26 3.4504 no . 2_575
H23 C6 3.0172 no . 3_545
H23 C7 3.3837 no . 3_545
H23 C21 3.5781 no . 3_545
H23 C25 3.2684 no . 3_545
H23 C26 2.9538 no . 3_545
H23 H6 3.3571 no . 3_545
H23 H14B 2.9231 no . 3_545
H23 H26 3.2673 no . 3_545
H23 H27 3.3928 no . 3_545
H24 Se1 3.2605 no . 1_655
H24 C5 3.1359 no . 1_655
H24 C7 3.4684 no . 1_655
H24 C27 3.5884 no . 3_645
H24 H5 2.7106 no . 1_655
H24 H18 3.4736 no . 2_565
H24 H27 2.9209 no . 3_645
H25 O29 3.2713 no . 4_574
H25 C10 3.4766 no . 2_475
H25 C13 3.5400 no . 4_574
H25 C17 3.4458 no . 4_574
H25 C18 3.1746 no . 2_475
H25 C19 2.9656 no . 2_475
H25 C20 3.1393 no . 4_574
H25 H6 3.3454 no . 2_475
H25 H18 3.3719 no . 2_475
H25 H19 3.0251 no . 2_475
H25 H20 2.8061 no . 4_574
H26 O3 2.9022 no . 3_655
H26 C12 3.5987 no . 3_655
H26 C18 3.2105 no . 2_475
H26 C21 3.3252 no . 2_575
H26 C22 3.4562 no . 2_475
H26 H18 3.0155 no . 2_475
H26 H21 2.6955 no . 2_575
H26 H22 3.4504 no . 2_475
H26 H23 3.2673 no . 3_555
H26 H28 3.1889 no . 3_555
H27 C16 3.2403 no . 3_655
H27 C20 3.2502 no . 3_555
H27 C23 3.3474 no . 3_555
H27 C24 3.2591 no . 3_655
H27 H16 2.8588 no . 3_655
H27 H20 3.2695 no . 3_555
H27 H23 3.3928 no . 3_555
H27 H24 2.9209 no . 3_655
H28 O2 2.9040 no . 1_455
H28 O3 3.0669 no . 1_455
H28 C12 3.3759 no . 1_455
H28 C26 3.5389 no . 3_545
H28 H16 3.0854 no . 1_455
H28 H18 2.9053 no . 4_575
H28 H26 3.1889 no . 3_545

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 986764'
