# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dimethyl-9H-fluoreno-diselenine
_database_code_depnum_ccdc_archive 'CCDC 2099301'
loop_
_audit_author_name
_audit_author_address
'Louise Male'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Se2'
_chemical_formula_sum            'C15 H12 Se2'
_chemical_formula_weight         350.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H12 Se2'
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 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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.1924(2)
_cell_length_b                   17.1924(2)
_cell_length_c                   8.8177(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2606.32(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10977
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2920
_cell_measurement_theta_min      5.1020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.862
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 5 0.0655
2 -2 -6 0.0659
1 -11 0 0.0515
0 9 3 0.0488
0 -9 3 0.0650
4 5 5 0.0554
6 1 5 0.0576
-3 -1 -5 0.0544
9 6 2 0.0358
-8 -7 2 0.0515
10 -4 0 0.0475
-2 7 -5 0.0570
-7 6 3 0.0554
7 -9 0 0.0506
-1 -1 -6 0.0577
5 10 0 0.0539
6 8 3 0.0423
-5 -10 0 0.0415
-7 0 -4 0.0530
7 9 -1 0.0495
9 -6 -1 0.0496
5 -4 5 0.0635
8 7 -2 0.0578
-11 -1 1 0.0488
-8 -8 0 0.0356
-11 2 1 0.0523
-9 5 2 0.0538

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6188 -1.6331 5.4983 -0.5551 -0.1657 0.8151
1.8557 -2.0419 -5.5469 0.7719 -0.0191 -0.6355
1.1515 -11.0822 -0.2079 0.7700 -0.2729 0.5768
-0.3127 8.9553 3.4119 -0.9428 0.3333 -0.0092
0.3130 -9.3910 3.0724 0.2907 -0.2243 0.9301
3.5048 4.7680 4.8572 -0.7041 0.5389 0.4625
5.5676 1.0027 4.9380 -0.4052 0.5873 0.7006
-3.2054 -0.5032 -5.4781 0.5049 -0.3858 -0.7721
8.7533 6.2494 1.5413 -0.2845 0.9586 -0.0091
-7.6034 -6.9773 2.1726 -0.0217 -0.8168 0.5766
10.4439 -3.9411 0.1930 0.5650 0.7379 0.3691
-1.6569 6.6640 -4.5050 -0.0081 -0.0037 -1.0000
-6.7246 6.4386 3.1588 -0.9586 -0.2845 0.0088
6.5348 -9.0364 -0.1786 0.8068 0.2401 0.5399
-1.0347 -0.6368 -5.6905 0.6048 -0.2147 -0.7669
4.7469 10.0917 0.0201 -0.4991 0.7246 -0.4753
6.2707 7.8352 2.5092 -0.5668 0.8238 0.0089
-4.9929 -9.9537 -0.3194 0.5138 -0.7461 0.4234
-7.2808 0.3851 -4.3392 0.1988 -0.6720 -0.7134
7.1000 8.5150 -0.6370 -0.2541 0.8549 -0.4524
9.0285 -6.4843 -0.5366 0.7598 0.5234 0.3858
4.7751 -3.8041 4.7906 -0.1063 0.3610 0.9265
8.0154 6.7878 -1.9278 0.0213 0.8493 -0.5274
-11.0691 -1.1283 0.5118 -0.3333 -0.9428 -0.0091
-7.9620 -7.8081 -0.2327 0.2725 -0.9195 0.2834
-10.7118 2.2879 1.1211 -0.6052 -0.7894 -0.1024
-9.2069 4.7181 2.1559 -0.8219 -0.5654 -0.0697

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12547
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.575
_diffrn_reflns_theta_min         3.636
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00    1.00    --  -42.56  38.00  60.00   95
  2  ω     20.00 115.00   1.00    1.00    --   42.56  38.00-150.00   95
  3  ω     23.00  98.00   1.00    1.00    --   42.56-125.00-180.00   75
  4  ω     79.00 177.00   1.00    1.94    --  106.63  61.00-180.00   98
  5  ω     35.00 118.00   1.00    1.94    --  106.63-125.00-180.00   83
  6  ω     75.00 178.00   1.00    1.94    --  106.63  77.00 150.00  103
  7  ω     44.00 143.00   1.00    1.94    --  106.63-163.00  55.00   99
  8  ω     20.00 178.00   1.00    1.94    --  106.63   0.00  30.00  158
  9  ω     79.00 177.00   1.00    1.94    --  106.63  59.00 166.23   98
 10  ω   -116.00 -11.00   1.00    1.00    --  -42.56 -77.00 -60.00  105
 11  ω    -69.00  28.00   1.00    1.00    --  -42.56  57.00 -90.00   97
 12  ω     16.00 113.00   1.00    1.00    --   42.56  57.00  90.00   97
 13  ω     76.00 172.00   1.00    1.94    --  106.63  72.00-142.00   96
 14  ω     36.00 134.00   1.00    1.94    --  106.63 -61.00 150.00   98
 15  ω     83.00 178.00   1.00    1.94    --  106.63  30.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0318070000
_diffrn_orient_matrix_UB_12      -0.0642087000
_diffrn_orient_matrix_UB_13      -0.1048809000
_diffrn_orient_matrix_UB_21      0.0827033000
_diffrn_orient_matrix_UB_22      0.0328620000
_diffrn_orient_matrix_UB_23      0.0190145000
_diffrn_orient_matrix_UB_31      0.0126584000
_diffrn_orient_matrix_UB_32      -0.0533288000
_diffrn_orient_matrix_UB_33      0.1384349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                2608
_reflns_number_total             2627
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0146
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+1.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0369
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.26947(17) 0.47233(16) 0.9105(3) 0.0235(6) Uani 1 1 d . . . . .
H1 H 0.302622 0.483107 0.991132 0.028 Uiso 1 1 calc R . . . .
C2 C 0.21128(17) 0.41591(16) 0.9243(3) 0.0250(6) Uani 1 1 d . . . . .
H2 H 0.206988 0.387820 1.014037 0.030 Uiso 1 1 calc R . . . .
C3 C 0.16012(15) 0.40119(14) 0.8071(3) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.120646 0.364802 0.819988 0.026 Uiso 1 1 calc R . . . .
C4 C 0.16725(15) 0.44056(15) 0.6695(3) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.21892(16) 0.54585(16) 0.3775(3) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.24592(18) 0.60246(17) 0.2777(3) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.226831 0.604709 0.179121 0.034 Uiso 1 1 calc R . . . .
C7 C 0.30157(19) 0.65567(18) 0.3261(4) 0.0332(7) Uani 1 1 d . . . . .
H7 H 0.318839 0.693871 0.259459 0.040 Uiso 1 1 calc R . . . .
C8 C 0.33185(17) 0.65287(16) 0.4720(4) 0.0298(6) Uani 1 1 d . . . . .
H8 H 0.369910 0.688016 0.502369 0.036 Uiso 1 1 calc R . . . .
C9 C 0.32949(15) 0.57977(16) 0.7334(3) 0.0238(6) Uani 1 1 d . . . . .
C10 C 0.27674(15) 0.51176(15) 0.7746(3) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.22750(14) 0.49418(14) 0.6525(3) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.24681(13) 0.54460(14) 0.5247(3) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.30448(15) 0.59694(15) 0.5717(3) 0.0220(5) Uani 1 1 d . . . . .
C14 C 0.41589(17) 0.5557(2) 0.7388(4) 0.0372(8) Uani 1 1 d . . . . .
H14A H 0.430430 0.544648 0.841655 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.447442 0.597418 0.700510 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.423564 0.510205 0.677584 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.31497(18) 0.64927(18) 0.8390(4) 0.0310(7) Uani 1 1 d . . . . .
H15A H 0.260653 0.662198 0.838143 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.344691 0.693140 0.804662 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.330502 0.635929 0.940308 0.046 Uiso 1 1 calc GR . . . .
Se1 Se 0.08513(2) 0.43335(2) 0.52366(3) 0.02429(8) Uani 1 1 d . . . . .
Se2 Se 0.15479(2) 0.46256(2) 0.30269(3) 0.02534(8) 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
C1 H1 0.9300 . ?
C1 C2 1.399(4) . ?
C1 C10 1.382(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 C11 1.395(4) . ?
C4 Se1 1.913(3) . ?
C5 C6 1.392(4) . ?
C5 C12 1.384(4) . ?
C5 Se2 1.924(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(5) . ?
C8 H8 0.9300 . ?
C8 C13 1.385(4) . ?
C9 C10 1.524(4) . ?
C9 C13 1.518(4) . ?
C9 C14 1.543(4) . ?
C9 C15 1.536(4) . ?
C10 C11 1.403(4) . ?
C11 C12 1.460(4) . ?
C12 C13 1.402(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Se1 Se2 2.3416(4) . ?

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 H1 120.6 . . ?
C10 C1 H1 120.6 . . ?
C10 C1 C2 118.7(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 Se1 119.2(2) . . ?
C11 C4 C3 118.6(2) . . ?
C11 C4 Se1 121.24(19) . . ?
C6 C5 Se2 119.7(2) . . ?
C12 C5 C6 119.2(3) . . ?
C12 C5 Se2 120.6(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.5 . . ?
C13 C8 C7 119.0(3) . . ?
C13 C8 H8 120.5 . . ?
C10 C9 C14 111.1(2) . . ?
C10 C9 C15 110.8(2) . . ?
C13 C9 C10 101.8(2) . . ?
C13 C9 C14 110.7(3) . . ?
C13 C9 C15 111.9(2) . . ?
C15 C9 C14 110.2(2) . . ?
C1 C10 C9 129.6(2) . . ?
C1 C10 C11 120.3(2) . . ?
C11 C10 C9 110.0(2) . . ?
C4 C11 C10 120.5(2) . . ?
C4 C11 C12 130.1(2) . . ?
C10 C11 C12 109.1(2) . . ?
C5 C12 C11 130.9(2) . . ?
C5 C12 C13 120.8(2) . . ?
C13 C12 C11 108.3(2) . . ?
C8 C13 C9 129.4(3) . . ?
C8 C13 C12 119.9(3) . . ?
C12 C13 C9 110.7(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 Se1 Se2 99.66(8) . . ?
C5 Se2 Se1 99.65(8) . . ?

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
C1 C2 C3 C4 2.4(4) . . . . ?
C1 C10 C11 C4 4.4(4) . . . . ?
C1 C10 C11 C12 179.3(2) . . . . ?
C2 C1 C10 C9 174.2(3) . . . . ?
C2 C1 C10 C11 -1.2(4) . . . . ?
C2 C3 C4 C11 0.7(4) . . . . ?
C2 C3 C4 Se1 -168.6(2) . . . . ?
C3 C4 C11 C10 -4.1(4) . . . . ?
C3 C4 C11 C12 -177.8(2) . . . . ?
C4 C11 C12 C5 -10.9(4) . . . . ?
C4 C11 C12 C13 170.3(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C5 C12 C13 C8 2.7(4) . . . . ?
C5 C12 C13 C9 -175.6(2) . . . . ?
C6 C5 C12 C11 178.1(3) . . . . ?
C6 C5 C12 C13 -3.2(4) . . . . ?
C6 C7 C8 C13 -1.5(5) . . . . ?
C7 C8 C13 C9 177.6(3) . . . . ?
C7 C8 C13 C12 -0.3(4) . . . . ?
C9 C10 C11 C4 -171.9(2) . . . . ?
C9 C10 C11 C12 3.1(3) . . . . ?
C10 C1 C2 C3 -2.1(4) . . . . ?
C10 C9 C13 C8 -179.6(3) . . . . ?
C10 C9 C13 C12 -1.5(3) . . . . ?
C10 C11 C12 C5 174.8(2) . . . . ?
C10 C11 C12 C13 -4.0(3) . . . . ?
C11 C12 C13 C8 -178.3(2) . . . . ?
C11 C12 C13 C9 3.3(3) . . . . ?
C12 C5 C6 C7 1.4(4) . . . . ?
C13 C9 C10 C1 -176.8(3) . . . . ?
C13 C9 C10 C11 -1.0(3) . . . . ?
C14 C9 C10 C1 65.3(4) . . . . ?
C14 C9 C10 C11 -118.9(3) . . . . ?
C14 C9 C13 C8 -61.4(4) . . . . ?
C14 C9 C13 C12 116.7(3) . . . . ?
C15 C9 C10 C1 -57.6(4) . . . . ?
C15 C9 C10 C11 118.1(3) . . . . ?
C15 C9 C13 C8 62.0(4) . . . . ?
C15 C9 C13 C12 -119.9(3) . . . . ?
Se1 C4 C11 C10 165.06(19) . . . . ?
Se1 C4 C11 C12 -8.7(4) . . . . ?
Se2 C5 C6 C7 -170.2(2) . . . . ?
Se2 C5 C12 C11 -10.4(4) . . . . ?
Se2 C5 C12 C13 168.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.825
####################################################################### 
# 
# 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_dibutyl-9H-fluoreno-diselenine
_database_code_depnum_ccdc_archive 'CCDC 1470801'
loop_
_audit_author_name
_audit_author_address
'Louise Male'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2021-07-25 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 Se2'
_chemical_formula_sum            'C21 H24 Se2'
_chemical_formula_weight         434.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H26Se2
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 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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.1936(2)
_cell_length_b                   12.7735(3)
_cell_length_c                   17.6722(4)
_cell_angle_alpha                73.363(2)
_cell_angle_beta                 79.2638(18)
_cell_angle_gamma                71.888(2)
_cell_volume                     1879.11(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19077
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8960
_cell_measurement_theta_min      3.7080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.875
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.1736
_exptl_crystal_size_mid          0.1134
_exptl_crystal_size_min          0.0295
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32449
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3537
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660   38.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   89.0000   69.8921 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000   83.5206 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000   79.5740 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   93.4600 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   96.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   77.0000   93.4600 54

#__ type_ start__ end____ width___ exp.time_
  7 omega  112.00  168.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  169.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000 -118.8129 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  107.00  173.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   81.00  167.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   45.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   81.00  108.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   61.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   76.00  165.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega   73.00  162.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
 15 omega   73.00  163.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 16 omega   74.00  152.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   73.00   99.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   73.00   99.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   73.00  178.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 20 omega   73.00  172.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
 21 omega   73.00  108.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 22 omega   73.00  168.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega   63.00   93.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       94.0000   71.0000   23.9359 30

#__ type_ start__ end____ width___ exp.time_
 24 omega   57.00  103.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       90.0000   77.0000    5.2234 46

#__ type_ start__ end____ width___ exp.time_
 25 omega   51.00   76.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       82.0000   75.0000   -1.2855 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   51.00   78.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       82.0000   69.0000  -22.6579 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   44.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   76.0000   22.1646 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   30.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   75.0000  -22.8129 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000    9.3432 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   46.00   73.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       78.0000   74.0000  -60.3928 27

#__ type_ start__ end____ width___ exp.time_
 31 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -89.1645 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   75.0000 -143.4954 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   37.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000 -118.8129 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   59.00   96.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       90.0000   70.0000 -137.6243 37

#__ type_ start__ end____ width___ exp.time_
 35 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000 -102.2191 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -53.6980 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000   19.0463 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000  138.5181 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   42.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   75.0000  173.9417 39

#__ type_ start__ end____ width___ exp.time_
 40 omega   58.00   86.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -       90.0000   77.0000  159.4324 28

#__ type_ start__ end____ width___ exp.time_
 41 omega   44.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   64.0000  160.2777 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   36.00   91.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204  -45.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 43 omega   57.00   98.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204  -94.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 44 omega   61.00  111.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204 -125.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 45 omega   35.00  139.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204  -77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 46 omega   43.00  121.00   1.0000    3.4250
omega____ theta____ kappa____ phi______ frames
    -      105.9204 -125.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 47 omega    1.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2660  -99.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000 -161.7272 25

#__ type_ start__ end____ width___ exp.time_
 49 omega  -10.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000  104.0000 -172.8566 25

#__ type_ start__ end____ width___ exp.time_
 50 omega  -61.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660  -57.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 51 omega -114.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660  -57.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 52 omega -116.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660  -38.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 53 omega  -94.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660  125.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 54 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2660  -57.0000 -180.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0243161000
_diffrn_orient_matrix_UB_12      -0.0252518000
_diffrn_orient_matrix_UB_13      0.0880630000
_diffrn_orient_matrix_UB_21      -0.1567322000
_diffrn_orient_matrix_UB_22      -0.0269244000
_diffrn_orient_matrix_UB_23      0.0248658000
_diffrn_orient_matrix_UB_31      0.0792833000
_diffrn_orient_matrix_UB_32      -0.1255546000
_diffrn_orient_matrix_UB_33      0.0002850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                13652
_reflns_number_total             14219
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.304(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14219
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.696(15)
 0.304(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(Se1')=Sof(Se2')=1-FVAR(1)
 Sof(Se31)=Sof(Se32)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C114(H11A,H11B), C115(H11C,H11D), C116(H11E,H11F),
 C118(H11J,H11K), C119(H11L,H11M), C120(H12A,H12B), C214(H21D,H21E), C215(H21F,
 H21G), C216(H21H,H21I), C218(H21M,H21N), C219(H21O,H21P), C220(H22A,H22B),
 C314(H31A,H31B), C315(H31C,H31D), C316(H31E,H31F), C318(H31J,H31K), C319(H31L,
 H31M), C320(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C101(H101), C102(H102),
 C103(H103), C106(H106), C107(H107), C108(H108), C201(H201), C202(H202),
 C203(H203), C206(H206), C207(H207), C208(H208), C301(H301), C302(H302),
 C303(H303), C306(H306), C307(H307), C308(H308)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C117(H11G,H11H,H11I), C121(H12C,
 H12D,H12E), C217(H21J,H21K,H21L), C221(H22C,H22D,H22E), C317(H31G,H31H,H31I),
 C321(H32C,H32D,H32E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.6208(6) 0.6231(4) 0.5332(3) 0.0243(10) Uani 1 1 d . . . . .
H1 H 0.647196 0.629420 0.478994 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4666(6) 0.6427(4) 0.5660(3) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.389957 0.660195 0.533072 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4259(6) 0.6366(4) 0.6465(3) 0.0243(10) Uani 1 1 d . . . . .
H3 H 0.322840 0.651699 0.666959 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5406(5) 0.6077(4) 0.6968(3) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.8572(5) 0.5143(4) 0.7844(3) 0.0213(9) Uani 1 1 d . . . . .
C6 C 1.0065(6) 0.4828(5) 0.8051(3) 0.0270(11) Uani 1 1 d . . . . .
H6 H 1.023043 0.462926 0.858344 0.032 Uiso 1 1 calc R U . . .
C7 C 1.1318(6) 0.4810(5) 0.7462(4) 0.0321(12) Uani 1 1 d . . . . .
H7 H 1.231037 0.460012 0.760627 0.039 Uiso 1 1 calc R U . . .
C8 C 1.1088(6) 0.5105(5) 0.6660(3) 0.0289(11) Uani 1 1 d . . . . .
H8 H 1.192227 0.507304 0.626960 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9069(6) 0.5738(4) 0.5632(3) 0.0222(9) Uani 1 1 d . . . . .
C10 C 0.7335(5) 0.5937(4) 0.5844(3) 0.0195(9) Uani 1 1 d . . . . .
C11 C 0.6935(5) 0.5828(4) 0.6657(3) 0.0178(9) Uani 1 1 d . . . . .
C12 C 0.8352(5) 0.5481(4) 0.7041(3) 0.0178(9) Uani 1 1 d . . . . .
C13 C 0.9603(6) 0.5443(4) 0.6454(3) 0.0225(9) Uani 1 1 d . . . . .
C14 C 0.9456(6) 0.6831(4) 0.5090(3) 0.0247(10) Uani 1 1 d . . . . .
H14A H 1.056657 0.668629 0.499637 0.030 Uiso 1 1 calc R U . . .
H14B H 0.907684 0.698863 0.458070 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8790(6) 0.7891(5) 0.5419(3) 0.0277(11) Uani 1 1 d . . . . .
H15A H 0.767767 0.804771 0.550353 0.033 Uiso 1 1 calc R U . . .
H15B H 0.915857 0.773530 0.593008 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9208(6) 0.8940(5) 0.4879(3) 0.0271(10) Uani 1 1 d . . . . .
H16A H 0.859832 0.959650 0.507623 0.033 Uiso 1 1 calc R U . . .
H16B H 0.893515 0.904888 0.435232 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0902(6) 0.8884(5) 0.4816(3) 0.0304(11) Uani 1 1 d . . . . .
H17A H 1.107960 0.957402 0.446926 0.046 Uiso 1 1 calc R U . . .
H17B H 1.151516 0.825062 0.460602 0.046 Uiso 1 1 calc R U . . .
H17C H 1.117930 0.879352 0.533331 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9775(7) 0.4757(5) 0.5214(3) 0.0318(12) Uani 1 1 d . . . . .
H18A H 0.930618 0.495412 0.472587 0.038 Uiso 1 1 calc R U . . .
H18B H 1.086420 0.469421 0.507026 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9595(7) 0.3601(5) 0.5695(3) 0.0308(11) Uani 1 1 d . . . . .
H19A H 1.022394 0.333217 0.613235 0.037 Uiso 1 1 calc R U . . .
H19B H 0.853081 0.368290 0.591828 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0051(12) 0.2725(6) 0.5211(4) 0.061(2) Uani 1 1 d . . . . .
H20A H 1.110969 0.265486 0.497943 0.073 Uiso 1 1 calc R U . . .
H20B H 0.941042 0.298982 0.477843 0.073 Uiso 1 1 calc R U . . .
C21 C 0.9900(12) 0.1552(6) 0.5693(4) 0.058(2) Uani 1 1 d . . . . .
H21A H 1.005335 0.106923 0.534053 0.087 Uiso 1 1 calc R U . . .
H21B H 0.889183 0.162682 0.597863 0.087 Uiso 1 1 calc R U . . .
H21C H 1.066093 0.122482 0.606220 0.087 Uiso 1 1 calc R U . . .
Se1 Se 0.48251(6) 0.62059(4) 0.80468(3) 0.02384(11) Uani 1 1 d . . . . .
Se2 Se 0.69370(6) 0.48578(4) 0.86439(3) 0.02322(11) Uani 1 1 d . . . . .
C101 C 0.4422(6) 0.3188(5) 0.1315(3) 0.0262(10) Uani 1 1 d . . . . .
H101 H 0.493194 0.332087 0.167111 0.031 Uiso 1 1 calc R U . . .
C102 C 0.4964(6) 0.3356(5) 0.0517(3) 0.0293(11) Uani 1 1 d . . . . .
H102 H 0.581265 0.364457 0.033493 0.035 Uiso 1 1 calc R U . . .
C103 C 0.4273(6) 0.3106(5) -0.0020(3) 0.0267(10) Uani 1 1 d . . . . .
H103 H 0.468455 0.319128 -0.054888 0.032 Uiso 1 1 calc R U . . .
C104 C 0.2946(6) 0.2724(4) 0.0245(3) 0.0226(9) Uani 1 1 d . . . . .
C105 C -0.0251(5) 0.2146(4) 0.1179(3) 0.0202(9) Uani 1 1 d . . . . .
C106 C -0.1473(5) 0.1871(4) 0.1714(3) 0.0221(9) Uani 1 1 d . . . . .
H106 H -0.228756 0.175878 0.153297 0.027 Uiso 1 1 calc R U . . .
C107 C -0.1471(5) 0.1765(4) 0.2523(3) 0.0226(9) Uani 1 1 d . . . . .
H107 H -0.228648 0.157504 0.287789 0.027 Uiso 1 1 calc R U . . .
C108 C -0.0277(6) 0.1938(4) 0.2807(3) 0.0224(10) Uani 1 1 d . . . . .
H108 H -0.029413 0.187646 0.334583 0.027 Uiso 1 1 calc R U . . .
C109 C 0.2341(5) 0.2495(4) 0.2422(3) 0.0220(10) Uani 1 1 d . . . . .
C110 C 0.3107(5) 0.2817(4) 0.1576(3) 0.0217(9) Uani 1 1 d . . . . .
C111 C 0.2353(5) 0.2617(4) 0.1037(3) 0.0196(9) Uani 1 1 d . . . . .
C112 C 0.0972(5) 0.2293(4) 0.1461(3) 0.0187(9) Uani 1 1 d . . . . .
C113 C 0.0953(5) 0.2208(4) 0.2268(3) 0.0194(9) Uani 1 1 d . . . . .
C114 C 0.1856(6) 0.3484(5) 0.2835(3) 0.0252(10) Uani 1 1 d . . . . .
H11A H 0.119639 0.328777 0.331941 0.030 Uiso 1 1 calc R U . . .
H11B H 0.276935 0.356760 0.298450 0.030 Uiso 1 1 calc R U . . .
C115 C 0.1007(6) 0.4628(5) 0.2328(3) 0.0253(10) Uani 1 1 d . . . . .
H11C H 0.175733 0.500113 0.199550 0.030 Uiso 1 1 calc R U . . .
H11D H 0.041757 0.449335 0.198065 0.030 Uiso 1 1 calc R U . . .
C116 C -0.0074(6) 0.5413(5) 0.2824(3) 0.0272(10) Uani 1 1 d . . . . .
H11E H -0.085415 0.505375 0.313589 0.033 Uiso 1 1 calc R U . . .
H11F H 0.050769 0.551228 0.319114 0.033 Uiso 1 1 calc R U . . .
C117 C -0.0862(7) 0.6573(5) 0.2331(4) 0.0330(12) Uani 1 1 d . . . . .
H11G H -0.136971 0.648131 0.193624 0.050 Uiso 1 1 calc R U . . .
H11H H -0.010823 0.697650 0.207564 0.050 Uiso 1 1 calc R U . . .
H11I H -0.160645 0.699571 0.267063 0.050 Uiso 1 1 calc R U . . .
C118 C 0.3405(6) 0.1431(5) 0.2928(3) 0.0258(10) Uani 1 1 d . . . . .
H11J H 0.430191 0.162680 0.299718 0.031 Uiso 1 1 calc R U . . .
H11K H 0.285997 0.122783 0.345037 0.031 Uiso 1 1 calc R U . . .
C119 C 0.3950(6) 0.0388(5) 0.2577(3) 0.0318(12) Uani 1 1 d . . . . .
H11L H 0.306046 0.024849 0.244421 0.038 Uiso 1 1 calc R U . . .
H11M H 0.460974 0.055612 0.208752 0.038 Uiso 1 1 calc R U . . .
C120 C 0.4824(6) -0.0690(5) 0.3129(3) 0.0292(11) Uani 1 1 d . . . . .
H12A H 0.422165 -0.079910 0.364337 0.035 Uiso 1 1 calc R U . . .
H12B H 0.492482 -0.133337 0.291663 0.035 Uiso 1 1 calc R U . . .
C121 C 0.6417(6) -0.0679(5) 0.3243(4) 0.0356(12) Uani 1 1 d . . . . .
H12C H 0.704331 -0.061569 0.274130 0.053 Uiso 1 1 calc R U . . .
H12D H 0.688127 -0.137123 0.360803 0.053 Uiso 1 1 calc R U . . .
H12E H 0.633210 -0.004378 0.345127 0.053 Uiso 1 1 calc R U . . .
Se11 Se 0.21859(5) 0.21164(4) -0.04297(3) 0.02346(11) Uani 1 1 d . . . . .
Se12 Se -0.04229(5) 0.25478(4) 0.00578(3) 0.02228(11) Uani 1 1 d . . . . .
C201 C 0.6289(6) 0.5995(5) 0.0557(3) 0.0245(10) Uani 1 1 d . . . . .
H201 H 0.644856 0.618293 0.000494 0.029 Uiso 1 1 calc R U . . .
C202 C 0.7240(6) 0.5034(4) 0.0997(3) 0.0253(10) Uani 1 1 d . . . . .
H202 H 0.802618 0.456363 0.073422 0.030 Uiso 1 1 calc R U . . .
C203 C 0.7047(6) 0.4755(4) 0.1826(3) 0.0262(10) Uani 1 1 d . . . . .
H203 H 0.770616 0.411043 0.211190 0.031 Uiso 1 1 calc R U . . .
C204 C 0.5859(5) 0.5451(4) 0.2221(3) 0.0199(9) Uani 1 1 d . . . . .
C205 C 0.2729(5) 0.7232(4) 0.2792(3) 0.0199(9) Uani 1 1 d . . . . .
C206 C 0.1452(6) 0.8147(5) 0.2871(3) 0.0251(10) Uani 1 1 d . . . . .
H206 H 0.090801 0.817167 0.336795 0.030 Uiso 1 1 calc R U . . .
C207 C 0.0987(6) 0.9019(5) 0.2217(3) 0.0265(10) Uani 1 1 d . . . . .
H207 H 0.014453 0.962956 0.228221 0.032 Uiso 1 1 calc R U . . .
C208 C 0.1754(5) 0.8999(4) 0.1463(3) 0.0226(9) Uani 1 1 d . . . . .
H208 H 0.142310 0.958368 0.102508 0.027 Uiso 1 1 calc R U . . .
C209 C 0.4001(5) 0.7821(4) 0.0623(2) 0.0185(9) Uani 1 1 d . . . . .
C210 C 0.5088(5) 0.6675(4) 0.0957(3) 0.0184(9) Uani 1 1 d . . . . .
C211 C 0.4848(5) 0.6378(4) 0.1782(3) 0.0173(8) Uani 1 1 d . . . . .
C212 C 0.3522(5) 0.7226(4) 0.2042(3) 0.0181(9) Uani 1 1 d . . . . .
C213 C 0.3029(5) 0.8086(4) 0.1378(3) 0.0184(9) Uani 1 1 d . . . . .
C214 C 0.3027(5) 0.7780(4) 0.0014(3) 0.0216(10) Uani 1 1 d . . . . .
H21D H 0.227828 0.851321 -0.012374 0.026 Uiso 1 1 calc R U . . .
H21E H 0.369946 0.766496 -0.046562 0.026 Uiso 1 1 calc R U . . .
C215 C 0.2172(6) 0.6860(5) 0.0289(3) 0.0266(11) Uani 1 1 d . . . . .
H21F H 0.291433 0.611805 0.038357 0.032 Uiso 1 1 calc R U . . .
H21G H 0.154249 0.693705 0.078558 0.032 Uiso 1 1 calc R U . . .
C216 C 0.1151(6) 0.6938(5) -0.0325(3) 0.0298(11) Uani 1 1 d . . . . .
H21H H 0.036891 0.766113 -0.039227 0.036 Uiso 1 1 calc R U . . .
H21I H 0.177186 0.691651 -0.083084 0.036 Uiso 1 1 calc R U . . .
C217 C 0.0378(9) 0.5998(7) -0.0098(4) 0.0484(17) Uani 1 1 d . . . . .
H21J H -0.030112 0.611829 -0.048524 0.073 Uiso 1 1 calc R U . . .
H21K H -0.020163 0.599122 0.041404 0.073 Uiso 1 1 calc R U . . .
H21L H 0.114384 0.528278 -0.007757 0.073 Uiso 1 1 calc R U . . .
C218 C 0.4917(6) 0.8708(5) 0.0218(3) 0.0250(10) Uani 1 1 d . . . . .
H21M H 0.550448 0.851023 -0.026183 0.030 Uiso 1 1 calc R U . . .
H21N H 0.418557 0.944420 0.005785 0.030 Uiso 1 1 calc R U . . .
C219 C 0.6010(6) 0.8823(5) 0.0713(3) 0.0285(11) Uani 1 1 d . . . . .
H21O H 0.674453 0.809191 0.088134 0.034 Uiso 1 1 calc R U . . .
H21P H 0.543226 0.905050 0.118580 0.034 Uiso 1 1 calc R U . . .
C220 C 0.6870(7) 0.9690(5) 0.0255(3) 0.0323(12) Uani 1 1 d . . . . .
H22A H 0.732937 0.951770 -0.025062 0.039 Uiso 1 1 calc R U . . .
H22B H 0.614194 1.043712 0.014719 0.039 Uiso 1 1 calc R U . . .
C221 C 0.8118(8) 0.9721(6) 0.0691(4) 0.0441(15) Uani 1 1 d . . . . .
H22C H 0.858238 1.031021 0.038549 0.066 Uiso 1 1 calc R U . . .
H22D H 0.888631 0.900188 0.076402 0.066 Uiso 1 1 calc R U . . .
H22E H 0.767819 0.986950 0.119914 0.066 Uiso 1 1 calc R U . . .
Se21 Se 0.58462(6) 0.52934(5) 0.33360(3) 0.02630(13) Uani 1 1 d . . . . .
Se22 Se 0.31895(5) 0.59235(5) 0.36658(3) 0.02685(13) Uani 1 1 d . . . . .
C301 C 0.4394(6) -0.0806(4) 0.6427(3) 0.0224(9) Uani 1 1 d . . . . .
H301 H 0.427915 -0.147488 0.678717 0.027 Uiso 1 1 calc R U . . .
C302 C 0.4289(6) -0.0636(4) 0.5626(3) 0.0244(10) Uani 1 1 d . . . . .
H302 H 0.407657 -0.118871 0.545112 0.029 Uiso 1 1 calc R U . . .
C303 C 0.4494(7) 0.0342(5) 0.5082(3) 0.0338(12) Uani 1 1 d . . . . .
H303 H 0.443533 0.043415 0.454583 0.041 Uiso 1 1 calc R U . . .
C304 C 0.4786(8) 0.1185(5) 0.5329(3) 0.0337(12) Uani 1 1 d . . . . .
C305 C 0.5308(6) 0.2860(4) 0.6289(3) 0.0216(9) Uani 1 1 d . . . . .
C306 C 0.5538(5) 0.3384(4) 0.6822(3) 0.0230(10) Uani 1 1 d . . . . .
H306 H 0.569282 0.410406 0.664233 0.028 Uiso 1 1 calc R U . . .
C307 C 0.5539(5) 0.2849(4) 0.7619(3) 0.0217(9) Uani 1 1 d . . . . .
H307 H 0.569219 0.321381 0.797124 0.026 Uiso 1 1 calc R U . . .
C308 C 0.5314(5) 0.1765(4) 0.7904(3) 0.0190(9) Uani 1 1 d . . . . .
H308 H 0.530980 0.140819 0.844248 0.023 Uiso 1 1 calc R U . . .
C309 C 0.4846(5) 0.0068(4) 0.7515(3) 0.0186(9) Uani 1 1 d . . . . .
C310 C 0.4674(5) 0.0036(4) 0.6683(3) 0.0174(8) Uani 1 1 d . . . . .
C311 C 0.4845(5) 0.1042(4) 0.6133(3) 0.0183(9) Uani 1 1 d . . . . .
C312 C 0.5098(5) 0.1781(4) 0.6557(3) 0.0181(9) Uani 1 1 d . . . . .
C313 C 0.5096(5) 0.1231(4) 0.7370(3) 0.0183(9) Uani 1 1 d . . . . .
C314 C 0.6257(5) -0.0880(4) 0.7852(3) 0.0211(9) Uani 1 1 d . . . . .
H31A H 0.631437 -0.082810 0.838203 0.025 Uiso 1 1 calc R U . . .
H31B H 0.608341 -0.160874 0.790148 0.025 Uiso 1 1 calc R U . . .
C315 C 0.7802(6) -0.0859(5) 0.7370(3) 0.0236(10) Uani 1 1 d . . . . .
H31C H 0.797540 -0.012439 0.729928 0.028 Uiso 1 1 calc R U . . .
H31D H 0.778356 -0.095940 0.684812 0.028 Uiso 1 1 calc R U . . .
C316 C 0.9115(6) -0.1784(5) 0.7769(3) 0.0323(12) Uani 1 1 d . . . . .
H31E H 0.898904 -0.251827 0.778996 0.039 Uiso 1 1 calc R U . . .
H31F H 0.905703 -0.173139 0.831132 0.039 Uiso 1 1 calc R U . . .
C317 C 1.0702(6) -0.1718(6) 0.7349(3) 0.0406(15) Uani 1 1 d . . . . .
H31G H 1.082168 -0.187254 0.683701 0.061 Uiso 1 1 calc R U . . .
H31H H 1.147952 -0.226795 0.766084 0.061 Uiso 1 1 calc R U . . .
H31I H 1.080381 -0.097054 0.728432 0.061 Uiso 1 1 calc R U . . .
C318 C 0.3404(5) -0.0057(4) 0.8092(3) 0.0197(9) Uani 1 1 d . . . . .
H31J H 0.325935 -0.079234 0.813068 0.024 Uiso 1 1 calc R U . . .
H31K H 0.358655 -0.005369 0.861452 0.024 Uiso 1 1 calc R U . . .
C319 C 0.1913(5) 0.0856(5) 0.7870(3) 0.0232(10) Uani 1 1 d . . . . .
H31L H 0.204772 0.159648 0.782358 0.028 Uiso 1 1 calc R U . . .
H31M H 0.169798 0.084185 0.735701 0.028 Uiso 1 1 calc R U . . .
C320 C 0.0550(6) 0.0689(5) 0.8479(3) 0.0258(10) Uani 1 1 d . . . . .
H32A H 0.078663 0.066494 0.899731 0.031 Uiso 1 1 calc R U . . .
H32B H 0.038477 -0.003562 0.850668 0.031 Uiso 1 1 calc R U . . .
C321 C -0.0916(6) 0.1626(6) 0.8282(4) 0.0387(14) Uani 1 1 d . . . . .
H32C H -0.116474 0.164603 0.777305 0.058 Uiso 1 1 calc R U . . .
H32D H -0.076766 0.234338 0.826764 0.058 Uiso 1 1 calc R U . . .
H32E H -0.174335 0.148203 0.868048 0.058 Uiso 1 1 calc R U . . .
Se31 Se 0.56798(11) 0.23190(8) 0.45542(5) 0.0297(3) Uani 0.627(2) 1 d . . P A 1
Se32 Se 0.48719(17) 0.37500(8) 0.52460(5) 0.0303(3) Uani 0.627(2) 1 d . . P A 1
Se1' Se 0.4187(2) 0.27597(13) 0.46583(9) 0.0324(5) Uani 0.373(2) 1 d . . P A 2
Se2' Se 0.5864(3) 0.34054(17) 0.51405(9) 0.0298(5) Uani 0.373(2) 1 d . . P A 2


_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
C1 H1 0.9300 . ?
C1 C2 1.401(8) . ?
C1 C10 1.395(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(7) . ?
C4 C11 1.383(6) . ?
C4 Se1 1.922(5) . ?
C5 C6 1.392(7) . ?
C5 C12 1.394(7) . ?
C5 Se2 1.908(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C8 H8 0.9300 . ?
C8 C13 1.382(7) . ?
C9 C10 1.525(6) . ?
C9 C13 1.526(7) . ?
C9 C14 1.552(7) . ?
C9 C18 1.544(7) . ?
C10 C11 1.393(6) . ?
C11 C12 1.466(6) . ?
C12 C13 1.398(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.521(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.519(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.531(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Se1 Se2 2.3436(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.385(8) . ?
C101 C110 1.386(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.389(7) . ?
C103 H103 0.9300 . ?
C103 C104 1.405(7) . ?
C104 C111 1.388(7) . ?
C104 Se11 1.921(5) . ?
C105 C106 1.392(7) . ?
C105 C112 1.394(7) . ?
C105 Se12 1.923(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.398(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.388(7) . ?
C108 H108 0.9300 . ?
C108 C113 1.399(6) . ?
C109 C110 1.528(6) . ?
C109 C113 1.520(6) . ?
C109 C114 1.545(7) . ?
C109 C118 1.552(7) . ?
C110 C111 1.396(7) . ?
C111 C112 1.463(6) . ?
C112 C113 1.396(6) . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C114 C115 1.533(7) . ?
C115 H11C 0.9700 . ?
C115 H11D 0.9700 . ?
C115 C116 1.524(7) . ?
C116 H11E 0.9700 . ?
C116 H11F 0.9700 . ?
C116 C117 1.520(8) . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C118 H11J 0.9700 . ?
C118 H11K 0.9700 . ?
C118 C119 1.534(8) . ?
C119 H11L 0.9700 . ?
C119 H11M 0.9700 . ?
C119 C120 1.526(7) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C120 C121 1.520(7) . ?
C121 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
Se11 Se12 2.3407(7) . ?
C201 H201 0.9300 . ?
C201 C202 1.384(8) . ?
C201 C210 1.391(7) . ?
C202 H202 0.9300 . ?
C202 C203 1.396(8) . ?
C203 H203 0.9300 . ?
C203 C204 1.392(7) . ?
C204 C211 1.388(7) . ?
C204 Se21 1.920(5) . ?
C205 C206 1.393(7) . ?
C205 C212 1.390(6) . ?
C205 Se22 1.919(5) . ?
C206 H206 0.9300 . ?
C206 C207 1.382(7) . ?
C207 H207 0.9300 . ?
C207 C208 1.389(7) . ?
C208 H208 0.9300 . ?
C208 C213 1.394(7) . ?
C209 C210 1.519(7) . ?
C209 C213 1.522(6) . ?
C209 C214 1.544(6) . ?
C209 C218 1.552(6) . ?
C210 C211 1.391(6) . ?
C211 C212 1.458(7) . ?
C212 C213 1.394(6) . ?
C214 H21D 0.9700 . ?
C214 H21E 0.9700 . ?
C214 C215 1.531(7) . ?
C215 H21F 0.9700 . ?
C215 H21G 0.9700 . ?
C215 C216 1.525(7) . ?
C216 H21H 0.9700 . ?
C216 H21I 0.9700 . ?
C216 C217 1.502(8) . ?
C217 H21J 0.9600 . ?
C217 H21K 0.9600 . ?
C217 H21L 0.9600 . ?
C218 H21M 0.9700 . ?
C218 H21N 0.9700 . ?
C218 C219 1.514(7) . ?
C219 H21O 0.9700 . ?
C219 H21P 0.9700 . ?
C219 C220 1.517(7) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?
C220 C221 1.511(8) . ?
C221 H22C 0.9600 . ?
C221 H22D 0.9600 . ?
C221 H22E 0.9600 . ?
Se21 Se22 2.3386(7) . ?
C301 H301 0.9300 . ?
C301 C302 1.388(7) . ?
C301 C310 1.386(7) . ?
C302 H302 0.9300 . ?
C302 C303 1.382(8) . ?
C303 H303 0.9300 . ?
C303 C304 1.383(8) . ?
C304 C311 1.390(7) . ?
C304 Se31 1.958(5) . ?
C304 Se1' 1.986(6) . ?
C305 C306 1.379(7) . ?
C305 C312 1.385(7) . ?
C305 Se32 1.909(5) . ?
C305 Se2' 1.973(5) . ?
C306 H306 0.9300 . ?
C306 C307 1.377(7) . ?
C307 H307 0.9300 . ?
C307 C308 1.398(7) . ?
C308 H308 0.9300 . ?
C308 C313 1.386(7) . ?
C309 C310 1.522(6) . ?
C309 C313 1.516(7) . ?
C309 C314 1.549(6) . ?
C309 C318 1.535(6) . ?
C310 C311 1.405(6) . ?
C311 C312 1.454(6) . ?
C312 C313 1.407(6) . ?
C314 H31A 0.9700 . ?
C314 H31B 0.9700 . ?
C314 C315 1.518(6) . ?
C315 H31C 0.9700 . ?
C315 H31D 0.9700 . ?
C315 C316 1.518(7) . ?
C316 H31E 0.9700 . ?
C316 H31F 0.9700 . ?
C316 C317 1.525(8) . ?
C317 H31G 0.9600 . ?
C317 H31H 0.9600 . ?
C317 H31I 0.9600 . ?
C318 H31J 0.9700 . ?
C318 H31K 0.9700 . ?
C318 C319 1.529(7) . ?
C319 H31L 0.9700 . ?
C319 H31M 0.9700 . ?
C319 C320 1.518(6) . ?
C320 H32A 0.9700 . ?
C320 H32B 0.9700 . ?
C320 C321 1.518(8) . ?
C321 H32C 0.9600 . ?
C321 H32D 0.9600 . ?
C321 H32E 0.9600 . ?
Se31 Se32 2.3419(14) . ?
Se1' Se2' 2.338(2) . ?

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 H1 121.0 . . ?
C10 C1 H1 121.0 . . ?
C10 C1 C2 118.0(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Se1 119.2(4) . . ?
C11 C4 C3 119.4(4) . . ?
C11 C4 Se1 121.0(4) . . ?
C6 C5 C12 118.6(4) . . ?
C6 C5 Se2 119.5(4) . . ?
C12 C5 Se2 121.0(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C13 C8 C7 119.1(5) . . ?
C13 C8 H8 120.5 . . ?
C10 C9 C13 100.9(4) . . ?
C10 C9 C14 111.0(4) . . ?
C10 C9 C18 112.0(4) . . ?
C13 C9 C14 111.8(4) . . ?
C13 C9 C18 112.0(4) . . ?
C18 C9 C14 109.1(4) . . ?
C1 C10 C9 128.1(4) . . ?
C11 C10 C1 120.8(4) . . ?
C11 C10 C9 111.1(4) . . ?
C4 C11 C10 120.6(4) . . ?
C4 C11 C12 131.0(4) . . ?
C10 C11 C12 108.4(4) . . ?
C5 C12 C11 130.3(4) . . ?
C5 C12 C13 121.0(4) . . ?
C13 C12 C11 108.6(4) . . ?
C8 C13 C9 128.7(5) . . ?
C8 C13 C12 120.4(5) . . ?
C12 C13 C9 110.8(4) . . ?
C9 C14 H14A 108.5 . . ?
C9 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C9 115.1(4) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.7(4) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.1(5) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 108.4 . . ?
C9 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C9 115.6(4) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 113.6(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 Se1 Se2 99.86(15) . . ?
C5 Se2 Se1 100.39(15) . . ?
C102 C101 H101 120.5 . . ?
C102 C101 C110 118.9(5) . . ?
C110 C101 H101 120.5 . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.7(5) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.3(5) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 Se11 120.0(4) . . ?
C111 C104 C103 118.9(4) . . ?
C111 C104 Se11 120.3(4) . . ?
C106 C105 C112 119.4(4) . . ?
C106 C105 Se12 119.3(3) . . ?
C112 C105 Se12 120.6(3) . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.7(4) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.3(4) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 120.6 . . ?
C107 C108 C113 118.8(4) . . ?
C113 C108 H108 120.6 . . ?
C110 C109 C114 112.4(4) . . ?
C110 C109 C118 111.0(4) . . ?
C113 C109 C110 101.0(4) . . ?
C113 C109 C114 111.7(4) . . ?
C113 C109 C118 110.2(4) . . ?
C114 C109 C118 110.2(4) . . ?
C101 C110 C109 129.2(4) . . ?
C101 C110 C111 120.0(4) . . ?
C111 C110 C109 110.6(4) . . ?
C104 C111 C110 121.0(4) . . ?
C104 C111 C112 130.5(4) . . ?
C110 C111 C112 108.5(4) . . ?
C105 C112 C111 130.7(4) . . ?
C105 C112 C113 120.6(4) . . ?
C113 C112 C111 108.5(4) . . ?
C108 C113 C109 128.8(4) . . ?
C112 C113 C108 120.1(4) . . ?
C112 C113 C109 111.0(4) . . ?
C109 C114 H11A 108.7 . . ?
C109 C114 H11B 108.7 . . ?
H11A C114 H11B 107.6 . . ?
C115 C114 C109 114.4(4) . . ?
C115 C114 H11A 108.7 . . ?
C115 C114 H11B 108.7 . . ?
C114 C115 H11C 109.0 . . ?
C114 C115 H11D 109.0 . . ?
H11C C115 H11D 107.8 . . ?
C116 C115 C114 112.8(4) . . ?
C116 C115 H11C 109.0 . . ?
C116 C115 H11D 109.0 . . ?
C115 C116 H11E 108.9 . . ?
C115 C116 H11F 108.9 . . ?
H11E C116 H11F 107.7 . . ?
C117 C116 C115 113.5(4) . . ?
C117 C116 H11E 108.9 . . ?
C117 C116 H11F 108.9 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C109 C118 H11J 108.6 . . ?
C109 C118 H11K 108.6 . . ?
H11J C118 H11K 107.6 . . ?
C119 C118 C109 114.8(4) . . ?
C119 C118 H11J 108.6 . . ?
C119 C118 H11K 108.6 . . ?
C118 C119 H11L 108.7 . . ?
C118 C119 H11M 108.7 . . ?
H11L C119 H11M 107.6 . . ?
C120 C119 C118 114.0(4) . . ?
C120 C119 H11L 108.7 . . ?
C120 C119 H11M 108.7 . . ?
C119 C120 H12A 108.7 . . ?
C119 C120 H12B 108.7 . . ?
H12A C120 H12B 107.6 . . ?
C121 C120 C119 114.2(5) . . ?
C121 C120 H12A 108.7 . . ?
C121 C120 H12B 108.7 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C104 Se11 Se12 99.23(14) . . ?
C105 Se12 Se11 99.99(14) . . ?
C202 C201 H201 120.7 . . ?
C202 C201 C210 118.6(4) . . ?
C210 C201 H201 120.7 . . ?
C201 C202 H202 119.2 . . ?
C201 C202 C203 121.6(5) . . ?
C203 C202 H202 119.2 . . ?
C202 C203 H203 120.4 . . ?
C204 C203 C202 119.3(5) . . ?
C204 C203 H203 120.4 . . ?
C203 C204 Se21 119.9(4) . . ?
C211 C204 C203 119.2(4) . . ?
C211 C204 Se21 119.9(4) . . ?
C206 C205 Se22 120.3(3) . . ?
C212 C205 C206 118.3(4) . . ?
C212 C205 Se22 120.8(4) . . ?
C205 C206 H206 119.7 . . ?
C207 C206 C205 120.6(4) . . ?
C207 C206 H206 119.7 . . ?
C206 C207 H207 119.4 . . ?
C206 C207 C208 121.3(5) . . ?
C208 C207 H207 119.4 . . ?
C207 C208 H208 120.7 . . ?
C207 C208 C213 118.6(4) . . ?
C213 C208 H208 120.7 . . ?
C210 C209 C213 101.1(3) . . ?
C210 C209 C214 113.0(4) . . ?
C210 C209 C218 110.4(4) . . ?
C213 C209 C214 112.5(4) . . ?
C213 C209 C218 111.3(4) . . ?
C214 C209 C218 108.4(4) . . ?
C201 C210 C209 128.8(4) . . ?
C201 C210 C211 120.2(4) . . ?
C211 C210 C209 110.7(4) . . ?
C204 C211 C210 120.8(4) . . ?
C204 C211 C212 130.3(4) . . ?
C210 C211 C212 108.7(4) . . ?
C205 C212 C211 130.2(4) . . ?
C205 C212 C213 121.3(4) . . ?
C213 C212 C211 108.4(4) . . ?
C208 C213 C209 129.2(4) . . ?
C212 C213 C208 119.9(4) . . ?
C212 C213 C209 110.8(4) . . ?
C209 C214 H21D 108.4 . . ?
C209 C214 H21E 108.4 . . ?
H21D C214 H21E 107.5 . . ?
C215 C214 C209 115.4(4) . . ?
C215 C214 H21D 108.4 . . ?
C215 C214 H21E 108.4 . . ?
C214 C215 H21F 109.3 . . ?
C214 C215 H21G 109.3 . . ?
H21F C215 H21G 107.9 . . ?
C216 C215 C214 111.8(4) . . ?
C216 C215 H21F 109.3 . . ?
C216 C215 H21G 109.3 . . ?
C215 C216 H21H 109.0 . . ?
C215 C216 H21I 109.0 . . ?
H21H C216 H21I 107.8 . . ?
C217 C216 C215 113.1(5) . . ?
C217 C216 H21H 109.0 . . ?
C217 C216 H21I 109.0 . . ?
C216 C217 H21J 109.5 . . ?
C216 C217 H21K 109.5 . . ?
C216 C217 H21L 109.5 . . ?
H21J C217 H21K 109.5 . . ?
H21J C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
C209 C218 H21M 108.3 . . ?
C209 C218 H21N 108.3 . . ?
H21M C218 H21N 107.4 . . ?
C219 C218 C209 116.1(4) . . ?
C219 C218 H21M 108.3 . . ?
C219 C218 H21N 108.3 . . ?
C218 C219 H21O 109.3 . . ?
C218 C219 H21P 109.3 . . ?
C218 C219 C220 111.8(4) . . ?
H21O C219 H21P 107.9 . . ?
C220 C219 H21O 109.3 . . ?
C220 C219 H21P 109.3 . . ?
C219 C220 H22A 108.9 . . ?
C219 C220 H22B 108.9 . . ?
H22A C220 H22B 107.7 . . ?
C221 C220 C219 113.3(5) . . ?
C221 C220 H22A 108.9 . . ?
C221 C220 H22B 108.9 . . ?
C220 C221 H22C 109.5 . . ?
C220 C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
H22C C221 H22D 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C204 Se21 Se22 98.81(14) . . ?
C205 Se22 Se21 98.78(14) . . ?
C302 C301 H301 120.5 . . ?
C310 C301 H301 120.5 . . ?
C310 C301 C302 118.9(5) . . ?
C301 C302 H302 119.4 . . ?
C303 C302 C301 121.1(5) . . ?
C303 C302 H302 119.4 . . ?
C302 C303 H303 119.8 . . ?
C302 C303 C304 120.5(5) . . ?
C304 C303 H303 119.8 . . ?
C303 C304 C311 119.0(5) . . ?
C303 C304 Se31 119.6(4) . . ?
C303 C304 Se1' 117.5(4) . . ?
C311 C304 Se31 119.1(4) . . ?
C311 C304 Se1' 117.9(4) . . ?
C306 C305 C312 119.6(4) . . ?
C306 C305 Se32 118.5(4) . . ?
C306 C305 Se2' 120.4(4) . . ?
C312 C305 Se32 120.6(4) . . ?
C312 C305 Se2' 117.6(4) . . ?
C305 C306 H306 119.7 . . ?
C307 C306 C305 120.5(5) . . ?
C307 C306 H306 119.7 . . ?
C306 C307 H307 119.6 . . ?
C306 C307 C308 120.9(4) . . ?
C308 C307 H307 119.6 . . ?
C307 C308 H308 120.6 . . ?
C313 C308 C307 118.8(4) . . ?
C313 C308 H308 120.6 . . ?
C310 C309 C314 111.3(4) . . ?
C310 C309 C318 111.9(4) . . ?
C313 C309 C310 101.8(4) . . ?
C313 C309 C314 110.8(4) . . ?
C313 C309 C318 112.1(4) . . ?
C318 C309 C314 108.8(4) . . ?
C301 C310 C309 129.7(4) . . ?
C301 C310 C311 120.0(4) . . ?
C311 C310 C309 110.3(4) . . ?
C304 C311 C310 120.4(4) . . ?
C304 C311 C312 130.9(4) . . ?
C310 C311 C312 108.7(4) . . ?
C305 C312 C311 131.1(4) . . ?
C305 C312 C313 120.1(4) . . ?
C313 C312 C311 108.8(4) . . ?
C308 C313 C309 129.6(4) . . ?
C308 C313 C312 120.1(4) . . ?
C312 C313 C309 110.4(4) . . ?
C309 C314 H31A 108.3 . . ?
C309 C314 H31B 108.3 . . ?
H31A C314 H31B 107.4 . . ?
C315 C314 C309 116.0(4) . . ?
C315 C314 H31A 108.3 . . ?
C315 C314 H31B 108.3 . . ?
C314 C315 H31C 109.2 . . ?
C314 C315 H31D 109.2 . . ?
C314 C315 C316 111.9(4) . . ?
H31C C315 H31D 107.9 . . ?
C316 C315 H31C 109.2 . . ?
C316 C315 H31D 109.2 . . ?
C315 C316 H31E 108.8 . . ?
C315 C316 H31F 108.8 . . ?
C315 C316 C317 113.6(5) . . ?
H31E C316 H31F 107.7 . . ?
C317 C316 H31E 108.8 . . ?
C317 C316 H31F 108.8 . . ?
C316 C317 H31G 109.5 . . ?
C316 C317 H31H 109.5 . . ?
C316 C317 H31I 109.5 . . ?
H31G C317 H31H 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C309 C318 H31J 108.4 . . ?
C309 C318 H31K 108.4 . . ?
H31J C318 H31K 107.4 . . ?
C319 C318 C309 115.6(4) . . ?
C319 C318 H31J 108.4 . . ?
C319 C318 H31K 108.4 . . ?
C318 C319 H31L 109.1 . . ?
C318 C319 H31M 109.1 . . ?
H31L C319 H31M 107.9 . . ?
C320 C319 C318 112.3(4) . . ?
C320 C319 H31L 109.1 . . ?
C320 C319 H31M 109.1 . . ?
C319 C320 H32A 109.1 . . ?
C319 C320 H32B 109.1 . . ?
C319 C320 C321 112.5(5) . . ?
H32A C320 H32B 107.8 . . ?
C321 C320 H32A 109.1 . . ?
C321 C320 H32B 109.1 . . ?
C320 C321 H32C 109.5 . . ?
C320 C321 H32D 109.5 . . ?
C320 C321 H32E 109.5 . . ?
H32C C321 H32D 109.5 . . ?
H32C C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C304 Se31 Se32 98.34(18) . . ?
C305 Se32 Se31 99.93(16) . . ?
C304 Se1' Se2' 95.03(18) . . ?
C305 Se2' Se1' 98.88(16) . . ?

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
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C10 C11 C4 -4.0(7) . . . . ?
C1 C10 C11 C12 178.3(4) . . . . ?
C2 C1 C10 C9 -176.8(5) . . . . ?
C2 C1 C10 C11 0.9(7) . . . . ?
C2 C3 C4 C11 -1.6(7) . . . . ?
C2 C3 C4 Se1 171.2(4) . . . . ?
C3 C4 C11 C10 4.4(7) . . . . ?
C3 C4 C11 C12 -178.5(5) . . . . ?
C4 C11 C12 C5 10.6(9) . . . . ?
C4 C11 C12 C13 -174.1(5) . . . . ?
C5 C6 C7 C8 -0.1(9) . . . . ?
C5 C12 C13 C8 -2.2(8) . . . . ?
C5 C12 C13 C9 174.2(4) . . . . ?
C6 C5 C12 C11 178.6(5) . . . . ?
C6 C5 C12 C13 3.7(7) . . . . ?
C6 C7 C8 C13 1.7(9) . . . . ?
C7 C8 C13 C9 -176.2(5) . . . . ?
C7 C8 C13 C12 -0.5(8) . . . . ?
C9 C10 C11 C4 174.0(4) . . . . ?
C9 C10 C11 C12 -3.7(5) . . . . ?
C9 C14 C15 C16 179.2(4) . . . . ?
C9 C18 C19 C20 169.8(6) . . . . ?
C10 C1 C2 C3 1.9(8) . . . . ?
C10 C9 C13 C8 175.5(5) . . . . ?
C10 C9 C13 C12 -0.5(5) . . . . ?
C10 C9 C14 C15 54.6(6) . . . . ?
C10 C9 C18 C19 -61.0(6) . . . . ?
C10 C11 C12 C5 -172.0(5) . . . . ?
C10 C11 C12 C13 3.3(5) . . . . ?
C11 C12 C13 C8 -178.0(5) . . . . ?
C11 C12 C13 C9 -1.7(6) . . . . ?
C12 C5 C6 C7 -2.6(8) . . . . ?
C13 C9 C10 C1 -179.6(5) . . . . ?
C13 C9 C10 C11 2.6(5) . . . . ?
C13 C9 C14 C15 -57.2(6) . . . . ?
C13 C9 C18 C19 51.6(6) . . . . ?
C14 C9 C10 C1 61.9(6) . . . . ?
C14 C9 C10 C11 -116.0(4) . . . . ?
C14 C9 C13 C8 -66.5(7) . . . . ?
C14 C9 C13 C12 117.5(5) . . . . ?
C14 C9 C18 C19 175.8(5) . . . . ?
C14 C15 C16 C17 -68.9(6) . . . . ?
C18 C9 C10 C1 -60.3(7) . . . . ?
C18 C9 C10 C11 121.9(5) . . . . ?
C18 C9 C13 C8 56.3(7) . . . . ?
C18 C9 C13 C12 -119.7(5) . . . . ?
C18 C9 C14 C15 178.4(5) . . . . ?
C18 C19 C20 C21 179.0(7) . . . . ?
Se1 C4 C11 C10 -168.3(4) . . . . ?
Se1 C4 C11 C12 8.8(7) . . . . ?
Se2 C5 C6 C7 166.8(4) . . . . ?
Se2 C5 C12 C11 9.4(7) . . . . ?
Se2 C5 C12 C13 -165.5(4) . . . . ?
C101 C102 C103 C104 3.1(9) . . . . ?
C101 C110 C111 C104 3.6(8) . . . . ?
C101 C110 C111 C112 -177.2(5) . . . . ?
C102 C101 C110 C109 175.5(5) . . . . ?
C102 C101 C110 C111 0.2(8) . . . . ?
C102 C103 C104 C111 0.7(8) . . . . ?
C102 C103 C104 Se11 -168.8(4) . . . . ?
C103 C104 C111 C110 -4.0(8) . . . . ?
C103 C104 C111 C112 177.0(5) . . . . ?
C104 C111 C112 C105 -9.8(9) . . . . ?
C104 C111 C112 C113 174.5(5) . . . . ?
C105 C106 C107 C108 0.6(8) . . . . ?
C105 C112 C113 C108 2.0(7) . . . . ?
C105 C112 C113 C109 -175.4(4) . . . . ?
C106 C105 C112 C111 -177.6(5) . . . . ?
C106 C105 C112 C113 -2.3(7) . . . . ?
C106 C107 C108 C113 -0.9(8) . . . . ?
C107 C108 C113 C109 176.5(5) . . . . ?
C107 C108 C113 C112 -0.4(7) . . . . ?
C109 C110 C111 C104 -172.6(5) . . . . ?
C109 C110 C111 C112 6.7(6) . . . . ?
C109 C114 C115 C116 153.2(4) . . . . ?
C109 C118 C119 C120 -172.7(4) . . . . ?
C110 C101 C102 C103 -3.5(9) . . . . ?
C110 C109 C113 C108 -174.2(5) . . . . ?
C110 C109 C113 C112 2.9(5) . . . . ?
C110 C109 C114 C115 46.8(6) . . . . ?
C110 C109 C118 C119 -55.3(6) . . . . ?
C110 C111 C112 C105 171.0(5) . . . . ?
C110 C111 C112 C113 -4.7(6) . . . . ?
C111 C112 C113 C108 178.2(4) . . . . ?
C111 C112 C113 C109 0.8(6) . . . . ?
C112 C105 C106 C107 1.1(7) . . . . ?
C113 C109 C110 C101 178.5(5) . . . . ?
C113 C109 C110 C111 -5.8(5) . . . . ?
C113 C109 C114 C115 -66.0(5) . . . . ?
C113 C109 C118 C119 55.8(6) . . . . ?
C114 C109 C110 C101 59.3(7) . . . . ?
C114 C109 C110 C111 -125.0(5) . . . . ?
C114 C109 C113 C108 -54.5(7) . . . . ?
C114 C109 C113 C112 122.6(4) . . . . ?
C114 C109 C118 C119 179.5(4) . . . . ?
C114 C115 C116 C117 177.0(4) . . . . ?
C118 C109 C110 C101 -64.7(7) . . . . ?
C118 C109 C110 C111 111.1(5) . . . . ?
C118 C109 C113 C108 68.4(7) . . . . ?
C118 C109 C113 C112 -114.5(4) . . . . ?
C118 C109 C114 C115 171.1(4) . . . . ?
C118 C119 C120 C121 -70.9(7) . . . . ?
Se11 C104 C111 C110 165.5(4) . . . . ?
Se11 C104 C111 C112 -13.6(7) . . . . ?
Se12 C105 C106 C107 -169.3(4) . . . . ?
Se12 C105 C112 C111 -7.4(7) . . . . ?
Se12 C105 C112 C113 167.9(4) . . . . ?
C201 C202 C203 C204 0.8(7) . . . . ?
C201 C210 C211 C204 4.6(7) . . . . ?
C201 C210 C211 C212 -179.7(4) . . . . ?
C202 C201 C210 C209 173.0(5) . . . . ?
C202 C201 C210 C211 -0.8(7) . . . . ?
C202 C203 C204 C211 3.0(7) . . . . ?
C202 C203 C204 Se21 -165.8(4) . . . . ?
C203 C204 C211 C210 -5.7(7) . . . . ?
C203 C204 C211 C212 179.6(4) . . . . ?
C204 C211 C212 C205 -13.4(8) . . . . ?
C204 C211 C212 C213 170.6(5) . . . . ?
C205 C206 C207 C208 1.3(8) . . . . ?
C205 C212 C213 C208 2.7(7) . . . . ?
C205 C212 C213 C209 -174.6(4) . . . . ?
C206 C205 C212 C211 -177.9(5) . . . . ?
C206 C205 C212 C213 -2.4(7) . . . . ?
C206 C207 C208 C213 -1.0(8) . . . . ?
C207 C208 C213 C209 175.7(5) . . . . ?
C207 C208 C213 C212 -0.9(7) . . . . ?
C209 C210 C211 C204 -170.2(4) . . . . ?
C209 C210 C211 C212 5.5(5) . . . . ?
C209 C214 C215 C216 175.8(4) . . . . ?
C209 C218 C219 C220 178.7(5) . . . . ?
C210 C201 C202 C203 -1.9(7) . . . . ?
C210 C209 C213 C208 -175.6(5) . . . . ?
C210 C209 C213 C212 1.3(5) . . . . ?
C210 C209 C214 C215 51.3(6) . . . . ?
C210 C209 C218 C219 -52.6(6) . . . . ?
C210 C211 C212 C205 171.4(5) . . . . ?
C210 C211 C212 C213 -4.6(5) . . . . ?
C211 C212 C213 C208 179.1(4) . . . . ?
C211 C212 C213 C209 1.8(5) . . . . ?
C212 C205 C206 C207 0.4(7) . . . . ?
C213 C209 C210 C201 -178.4(5) . . . . ?
C213 C209 C210 C211 -4.2(5) . . . . ?
C213 C209 C214 C215 -62.4(6) . . . . ?
C213 C209 C218 C219 58.8(6) . . . . ?
C214 C209 C210 C201 61.1(6) . . . . ?
C214 C209 C210 C211 -124.6(4) . . . . ?
C214 C209 C213 C208 -54.8(7) . . . . ?
C214 C209 C213 C212 122.1(4) . . . . ?
C214 C209 C218 C219 -176.9(5) . . . . ?
C214 C215 C216 C217 176.1(5) . . . . ?
C218 C209 C210 C201 -60.5(6) . . . . ?
C218 C209 C210 C211 113.7(4) . . . . ?
C218 C209 C213 C208 67.2(6) . . . . ?
C218 C209 C213 C212 -115.9(4) . . . . ?
C218 C209 C214 C215 174.0(4) . . . . ?
C218 C219 C220 C221 -172.5(5) . . . . ?
Se21 C204 C211 C210 163.1(3) . . . . ?
Se21 C204 C211 C212 -11.6(7) . . . . ?
Se22 C205 C206 C207 -170.8(4) . . . . ?
Se22 C205 C212 C211 -6.8(7) . . . . ?
Se22 C205 C212 C213 168.8(3) . . . . ?
C301 C302 C303 C304 -1.1(9) . . . . ?
C301 C310 C311 C304 -2.1(7) . . . . ?
C301 C310 C311 C312 179.0(4) . . . . ?
C302 C301 C310 C309 -179.8(5) . . . . ?
C302 C301 C310 C311 0.0(7) . . . . ?
C302 C303 C304 C311 -1.0(9) . . . . ?
C302 C303 C304 Se31 161.4(5) . . . . ?
C302 C303 C304 Se1' -154.2(5) . . . . ?
C303 C304 C311 C310 2.6(8) . . . . ?
C303 C304 C311 C312 -178.8(5) . . . . ?
C304 C311 C312 C305 2.2(9) . . . . ?
C304 C311 C312 C313 -178.3(5) . . . . ?
C305 C306 C307 C308 0.2(7) . . . . ?
C305 C312 C313 C308 -0.4(7) . . . . ?
C305 C312 C313 C309 179.9(4) . . . . ?
C306 C305 C312 C311 -179.6(5) . . . . ?
C306 C305 C312 C313 0.9(7) . . . . ?
C306 C307 C308 C313 0.4(7) . . . . ?
C307 C308 C313 C309 179.3(4) . . . . ?
C307 C308 C313 C312 -0.3(7) . . . . ?
C309 C310 C311 C304 177.7(5) . . . . ?
C309 C310 C311 C312 -1.2(5) . . . . ?
C309 C314 C315 C316 177.2(4) . . . . ?
C309 C318 C319 C320 -178.6(4) . . . . ?
C310 C301 C302 C303 1.5(8) . . . . ?
C310 C309 C313 C308 179.3(4) . . . . ?
C310 C309 C313 C312 -1.0(5) . . . . ?
C310 C309 C314 C315 58.4(5) . . . . ?
C310 C309 C318 C319 -59.8(6) . . . . ?
C310 C311 C312 C305 -179.0(5) . . . . ?
C310 C311 C312 C313 0.5(5) . . . . ?
C311 C312 C313 C308 -179.9(4) . . . . ?
C311 C312 C313 C309 0.4(5) . . . . ?
C312 C305 C306 C307 -0.9(7) . . . . ?
C313 C309 C310 C301 -178.8(5) . . . . ?
C313 C309 C310 C311 1.3(5) . . . . ?
C313 C309 C314 C315 -54.1(5) . . . . ?
C313 C309 C318 C319 53.8(5) . . . . ?
C314 C309 C310 C301 63.1(6) . . . . ?
C314 C309 C310 C311 -116.8(4) . . . . ?
C314 C309 C313 C308 -62.2(6) . . . . ?
C314 C309 C313 C312 117.4(4) . . . . ?
C314 C309 C318 C319 176.8(4) . . . . ?
C314 C315 C316 C317 -174.0(5) . . . . ?
C318 C309 C310 C301 -58.9(6) . . . . ?
C318 C309 C310 C311 121.2(4) . . . . ?
C318 C309 C313 C308 59.6(6) . . . . ?
C318 C309 C313 C312 -120.7(4) . . . . ?
C318 C309 C314 C315 -177.8(4) . . . . ?
C318 C319 C320 C321 177.2(4) . . . . ?
Se31 C304 C311 C310 -159.9(4) . . . . ?
Se31 C304 C311 C312 18.7(8) . . . . ?
Se32 C305 C306 C307 166.6(4) . . . . ?
Se32 C305 C312 C311 13.2(7) . . . . ?
Se32 C305 C312 C313 -166.2(4) . . . . ?
Se1' C304 C311 C310 155.6(4) . . . . ?
Se1' C304 C311 C312 -25.8(8) . . . . ?
Se2' C305 C306 C307 -163.0(4) . . . . ?
Se2' C305 C312 C311 -17.0(7) . . . . ?
Se2' C305 C312 C313 163.5(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 0 -3 0.0521 -5.9967 -0.0005 -3.0084 -0.4107 0.8651 -0.4762
0 8 3 0.0791 0.0005 7.9944 2.9934 0.0617 -0.1409 -1.0028
6 5 5 0.0550 5.9970 4.9970 5.0042 0.4603 -0.9500 -0.1505
5 -3 2 0.0545 4.9970 -2.9976 2.0090 0.3741 -0.6525 0.7731
1 0 -11 0.0148 1.0021 0.0021 -10.9909 -0.9436 -0.4304 0.0761
-1 0 11 0.0148 -1.0021 -0.0021 10.9909 0.9436 0.4304 -0.0761
1 -7 1 0.0570 0.9983 -6.9956 1.0051 0.2894 0.0569 0.9578
-5 -6 -4 0.0825 -4.9978 -5.9964 -4.0025 -0.3226 0.8452 0.3555
-2 1 -10 0.0363 -1.9967 1.0008 -9.9973 -0.9542 0.0374 -0.2868
-2 -2 -11 0.0429 -1.9969 -1.9972 -10.9949 -0.9664 0.0934 0.0893

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.696(15)
2 0.304(15)

