# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2143795'
loop_
_audit_author_name
_audit_author_address
'Qiang Liu'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_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         'C26 H24 O5 Se2'
_chemical_formula_sum            'C26 H24 O5 Se2'
_chemical_formula_weight         574.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.754(3)
_cell_length_b                   9.783(3)
_cell_length_c                   27.883(9)
_cell_angle_alpha                89.185(11)
_cell_angle_beta                 88.372(13)
_cell_angle_gamma                62.580(9)
_cell_volume                     2360.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.226
_cell_measurement_theta_min      2.445
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.0145
_exptl_absorpt_correction_T_min  0.0029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0908 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.2000. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25339
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.791
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5621
_reflns_number_total             8928
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         1.336
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1681P)²+7.5904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2987
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8012(15)
 0.1988(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C36(H36), C7(H7), C44(H44), C33(H33), C43(H43), C10(H10)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C40(H40), C13(H13), C26(H26), C24(H24), C29(H29), C39(H39),
 C16(H16), C5(H5), C51(H51), C14(H14), C6(H6), C52(H52), C15(H15), C2(H2),
 C49(H49), C50(H50), C27(H27), C38(H38), C30(H30), C25(H25), C3(H3), C23(H23),
 C28(H28), C31(H31), C48(H48), C4(H4), C22(H22)
4.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C20(H20A,H20B,H20C), C35(H35A,H35B,H35C), C9(H9A,H9B,H9C)
;
_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
Se1 Se 0.31187(10) 0.30144(10) 0.60910(3) 0.0537(2) Uani 1 1 d . . . . .
Se2 Se 0.75164(10) 0.76797(10) 0.61243(3) 0.0527(2) Uani 1 1 d . . . . .
Se3 Se 0.26597(9) 0.77068(9) 0.88431(3) 0.0516(2) Uani 1 1 d . . . . .
Se4 Se -0.17340(10) 0.30724(10) 0.88988(3) 0.0538(2) Uani 1 1 d . . . . .
O3 O 0.4977(6) 0.5764(6) 0.5523(2) 0.0447(14) Uani 1 1 d . . . . .
O9 O -0.3066(7) 0.6110(8) 0.9618(2) 0.065(2) Uani 1 1 d . . . . .
O5 O 0.4519(7) 0.8793(7) 0.5398(2) 0.0556(17) Uani 1 1 d . . . . .
C1 C 0.2792(9) 0.3144(9) 0.6779(3) 0.047(2) Uani 1 1 d . . . . .
O10 O -0.3486(8) 0.7270(7) 0.8899(2) 0.062(2) Uani 1 1 d . . . . .
O2 O 0.1889(7) 0.6145(8) 0.5408(2) 0.061(2) Uani 1 1 d . . . . .
O8 O 0.0024(6) 0.5800(6) 0.9485(2) 0.0477(15) Uani 1 1 d . . . . .
O1 O 0.1369(7) 0.7149(7) 0.6137(2) 0.0606(19) Uani 1 1 d . . . . .
O4 O 0.3336(7) 0.9355(7) 0.6122(2) 0.0599(19) Uani 1 1 d . . . . .
O7 O -0.0433(7) 0.8851(6) 0.9579(2) 0.0564(18) Uani 1 1 d . . . . .
C32 C 0.2499(9) 0.7989(9) 0.8161(3) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.2442(9) 0.4243(9) 0.9119(3) 0.046(2) Uani 1 1 d . . . . .
C41 C 0.2343(11) 0.1819(10) 0.9027(3) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.179698 0.122776 0.903894 0.065 Uiso 1 1 calc R . . . .
C17 C 0.6388(9) 0.5800(9) 0.5663(3) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.692078 0.599252 0.537778 0.055 Uiso 1 1 calc R . . . .
O6 O -0.1522(7) 0.9374(7) 0.8858(2) 0.0614(19) Uani 1 1 d . . . . .
C40 C 0.3890(10) 0.1172(10) 0.8874(3) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.441516 0.010324 0.880252 0.063 Uiso 1 1 calc R . . . .
C18 C 0.5875(9) 0.7167(9) 0.6047(3) 0.0448(7) Uani 1 1 d . U . . .
H18 H 0.562663 0.682109 0.636226 0.054 Uiso 1 1 calc R . . . .
C36 C 0.1430(8) 0.5851(8) 0.9318(3) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.194586 0.604464 0.959519 0.055 Uiso 1 1 calc R . . . .
C13 C 0.8850(9) 0.3577(10) 0.6009(3) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.942109 0.414459 0.600197 0.059 Uiso 1 1 calc R . . . .
C21 C 0.7366(9) 0.8026(9) 0.6804(3) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.4440(10) 0.8559(9) 0.5869(3) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.3610(9) 0.4778(9) 0.6014(3) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.392288 0.499608 0.633031 0.054 Uiso 1 1 calc R . . . .
C11 C 0.6508(9) 0.3408(10) 0.5853(3) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.5945(10) 0.8635(9) 0.7062(3) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.500744 0.890454 0.690231 0.062 Uiso 1 1 calc R . . . .
C12 C 0.7355(9) 0.4232(10) 0.5866(3) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.2172(9) 0.6141(10) 0.5866(3) 0.052(2) Uani 1 1 d . . . . .
C24 C 0.7239(11) 0.8520(10) 0.7783(4) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.720408 0.867061 0.811939 0.070 Uiso 1 1 calc R . . . .
C46 C -0.2731(10) 0.6226(10) 0.9154(3) 0.054(2) Uani 1 1 d . . . . .
C44 C -0.1261(9) 0.4792(9) 0.8988(3) 0.045(2) Uani 1 1 d . . . . .
H44 H -0.090426 0.502816 0.867219 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2255(10) 0.8297(11) 0.7165(4) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.215741 0.842888 0.682714 0.074 Uiso 1 1 calc R . . . .
C39 C 0.4686(10) 0.2025(10) 0.8822(3) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.571778 0.155934 0.869795 0.062 Uiso 1 1 calc R . . . .
C16 C 0.7211(10) 0.1852(10) 0.6005(3) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.663897 0.128594 0.601301 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3825(11) 0.2684(11) 0.7568(4) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.468260 0.233615 0.777279 0.076 Uiso 1 1 calc R . . . .
C51 C -0.2165(11) 0.2037(11) 0.7495(4) 0.060(3) Uani 1 1 d . . . . .
H51 H -0.195789 0.112321 0.732588 0.072 Uiso 1 1 calc R . . . .
C14 C 0.9510(10) 0.2066(11) 0.6165(4) 0.060(3) Uani 1 1 d . . . . .
H14 H 1.051932 0.162500 0.629016 0.072 Uiso 1 1 calc R . . . .
C33 C 0.0949(8) 0.7233(9) 0.8937(3) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.072492 0.689627 0.862442 0.055 Uiso 1 1 calc R . . . .
C42 C 0.1607(10) 0.3419(10) 0.9165(3) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.4056(11) 0.2596(10) 0.7076(4) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.507437 0.216222 0.694161 0.075 Uiso 1 1 calc R . . . .
C52 C -0.1890(10) 0.1978(10) 0.7972(4) 0.059(3) Uani 1 1 d . . . . .
H52 H -0.148895 0.101723 0.813478 0.071 Uiso 1 1 calc R . . . .
C15 C 0.8741(10) 0.1159(11) 0.6143(3) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.925510 0.009408 0.622181 0.069 Uiso 1 1 calc R . . . .
C34 C -0.0452(9) 0.8578(8) 0.9116(3) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.1316(10) 0.3735(11) 0.6970(3) 0.059(3) Uani 1 1 d . . . . .
H2 H 0.044958 0.411448 0.676781 0.071 Uiso 1 1 calc R . . . .
C49 C -0.3153(10) 0.4811(10) 0.7520(3) 0.054(2) Uani 1 1 d . . . . .
H49 H -0.361964 0.578585 0.736486 0.065 Uiso 1 1 calc R . . . .
C50 C -0.2755(11) 0.3451(10) 0.7255(4) 0.060(3) Uani 1 1 d . . . . .
H50 H -0.288795 0.349746 0.691779 0.072 Uiso 1 1 calc R . . . .
C45 C -0.4421(12) 0.7382(15) 0.9810(4) 0.082(4) Uani 1 1 d . . . . .
H45A H -0.498664 0.807705 0.954850 0.123 Uiso 1 1 calc GR . . . .
H45B H -0.412201 0.793866 1.003974 0.123 Uiso 1 1 calc GR . . . .
H45C H -0.508225 0.700083 0.997210 0.123 Uiso 1 1 calc GR . . . .
C27 C 0.2912(10) 0.6728(10) 0.7872(4) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.329606 0.573496 0.801308 0.069 Uiso 1 1 calc R . . . .
C38 C 0.3962(9) 0.3575(10) 0.8952(3) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.450638 0.416752 0.892726 0.063 Uiso 1 1 calc R . . . .
C30 C 0.1873(11) 0.9539(11) 0.7468(4) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.150626 1.053801 0.733263 0.081 Uiso 1 1 calc R . . . .
C43 C 0.0032(9) 0.4396(9) 0.9353(3) 0.046(2) Uani 1 1 d . . . . .
H43 H -0.017663 0.390197 0.964361 0.055 Uiso 1 1 calc R . . . .
C47 C -0.2192(8) 0.3317(9) 0.8225(3) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.5942(10) 0.8832(10) 0.7552(4) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.499425 0.919878 0.772958 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3106(12) 1.0038(12) 0.5194(4) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.319461 0.999643 0.484248 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.297840 1.103688 0.530406 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.220695 0.990501 0.529874 0.101 Uiso 1 1 calc GR . . . .
C35 C -0.1807(12) 1.0047(11) 0.9790(4) 0.066(3) Uani 1 1 d . . . . .
H35A H -0.213118 1.099275 0.960111 0.100 Uiso 1 1 calc GR . . . .
H35B H -0.160295 1.023322 1.011889 0.100 Uiso 1 1 calc GR . . . .
H35C H -0.262909 0.973540 0.979623 0.100 Uiso 1 1 calc GR . . . .
C3 C 0.1116(11) 0.3766(11) 0.7466(4) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.010154 0.413311 0.759927 0.079 Uiso 1 1 calc R . . . .
C23 C 0.8646(10) 0.7973(10) 0.7527(3) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.956473 0.776256 0.768994 0.067 Uiso 1 1 calc R . . . .
C28 C 0.2779(11) 0.6874(12) 0.7372(4) 0.065(3) Uani 1 1 d . . . . .
H28 H 0.305075 0.598964 0.717917 0.078 Uiso 1 1 calc R . . . .
C10 C 0.4945(9) 0.4352(8) 0.5654(3) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.479492 0.384450 0.536602 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2002(10) 0.9380(10) 0.7954(4) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.173863 1.026204 0.814713 0.071 Uiso 1 1 calc R . . . .
C9 C 0.0584(11) 0.7472(13) 0.5221(4) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.065351 0.745639 0.486926 0.102 Uiso 1 1 calc GR . . . .
H9B H 0.058332 0.841158 0.533857 0.102 Uiso 1 1 calc GR . . . .
H9C H -0.037340 0.745262 0.532672 0.102 Uiso 1 1 calc GR . . . .
C48 C -0.2863(11) 0.4720(11) 0.8001(4) 0.060(3) Uani 1 1 d . . . . .
H48 H -0.312961 0.563238 0.817927 0.072 Uiso 1 1 calc R . . . .
C4 C 0.2316(10) 0.3292(9) 0.7763(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.214322 0.336686 0.810103 0.069 Uiso 1 1 calc R . . . .
C22 C 0.8703(11) 0.7742(11) 0.7047(4) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.965930 0.738533 0.687450 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.931(8) . ?
Se1 C7 1.999(9) . ?
Se2 C18 1.904(9) . ?
Se2 C21 1.921(10) . ?
Se3 C32 1.918(9) . ?
Se3 C33 1.937(9) . ?
Se4 C44 1.959(10) . ?
Se4 C47 1.929(9) . ?
O3 C17 1.457(10) . ?
O3 C10 1.438(10) . ?
O9 C46 1.340(11) . ?
O9 C45 1.430(12) . ?
O5 C19 1.338(11) . ?
O5 C20 1.478(11) . ?
C1 C6 1.391(13) . ?
C1 C2 1.375(12) . ?
O10 C46 1.186(10) . ?
O2 C8 1.315(11) . ?
O2 C9 1.441(11) . ?
O8 C36 1.458(10) . ?
O8 C43 1.424(10) . ?
O1 C8 1.196(10) . ?
O4 C19 1.210(10) . ?
O7 C34 1.324(11) . ?
O7 C35 1.430(11) . ?
C32 C27 1.374(13) . ?
C32 C31 1.345(12) . ?
C37 C36 1.524(11) . ?
C37 C42 1.387(14) . ?
C37 C38 1.385(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(13) . ?
C41 C42 1.443(12) . ?
C17 H17 1.0000 . ?
C17 C18 1.607(12) . ?
C17 C12 1.496(11) . ?
O6 C34 1.220(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(15) . ?
C18 H18 1.0000 . ?
C18 C19 1.524(10) . ?
C36 H36 1.0000 . ?
C36 C33 1.606(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.364(12) . ?
C13 C14 1.382(13) . ?
C21 C26 1.410(12) . ?
C21 C22 1.395(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.486(10) . ?
C7 C10 1.520(11) . ?
C11 C12 1.396(14) . ?
C11 C16 1.416(12) . ?
C11 C10 1.490(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.339(14) . ?
C24 C23 1.399(13) . ?
C46 C44 1.539(11) . ?
C44 H44 1.0000 . ?
C44 C43 1.546(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(14) . ?
C29 C28 1.369(14) . ?
C39 H39 0.9500 . ?
C39 C38 1.395(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(14) . ?
C5 C4 1.406(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.358(14) . ?
C51 C50 1.398(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(16) . ?
C33 H33 1.0000 . ?
C33 C34 1.474(10) . ?
C42 C43 1.471(11) . ?
C6 H6 0.9500 . ?
C52 H52 0.9500 . ?
C52 C47 1.401(13) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.416(13) . ?
C49 C48 1.372(13) . ?
C50 H50 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.400(15) . ?
C38 H38 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.362(14) . ?
C43 H43 1.0000 . ?
C47 C48 1.369(12) . ?
C25 H25 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.348(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.356(14) . ?
C28 H28 0.9500 . ?
C10 H10 1.0000 . ?
C31 H31 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C48 H48 0.9500 . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C7 97.4(4) . . ?
C18 Se2 C21 100.4(4) . . ?
C32 Se3 C33 96.8(4) . . ?
C47 Se4 C44 99.7(4) . . ?
C10 O3 C17 113.0(5) . . ?
C46 O9 C45 115.8(7) . . ?
C19 O5 C20 115.3(7) . . ?
C6 C1 Se1 119.6(7) . . ?
C2 C1 Se1 119.9(7) . . ?
C2 C1 C6 120.5(8) . . ?
C8 O2 C9 117.8(7) . . ?
C43 O8 C36 111.5(6) . . ?
C34 O7 C35 117.3(7) . . ?
C27 C32 Se3 119.2(7) . . ?
C31 C32 Se3 122.4(7) . . ?
C31 C32 C27 118.4(9) . . ?
C42 C37 C36 107.5(7) . . ?
C38 C37 C36 130.0(9) . . ?
C38 C37 C42 122.3(8) . . ?
C40 C41 H41 121.3 . . ?
C40 C41 C42 117.5(10) . . ?
C42 C41 H41 121.3 . . ?
O3 C17 H17 110.7 . . ?
O3 C17 C18 106.4(6) . . ?
O3 C17 C12 104.2(7) . . ?
C18 C17 H17 110.7 . . ?
C12 C17 H17 110.7 . . ?
C12 C17 C18 113.9(7) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 C41 122.6(8) . . ?
C39 C40 H40 118.7 . . ?
Se2 C18 H18 109.3 . . ?
C17 C18 Se2 109.6(5) . . ?
C17 C18 H18 109.3 . . ?
C19 C18 Se2 110.4(6) . . ?
C19 C18 C17 108.8(7) . . ?
C19 C18 H18 109.3 . . ?
O8 C36 C37 104.0(7) . . ?
O8 C36 H36 109.8 . . ?
O8 C36 C33 107.8(6) . . ?
C37 C36 H36 109.8 . . ?
C37 C36 C33 115.5(7) . . ?
C33 C36 H36 109.8 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(10) . . ?
C14 C13 H13 120.9 . . ?
C26 C21 Se2 122.5(7) . . ?
C22 C21 Se2 118.6(7) . . ?
C22 C21 C26 118.8(9) . . ?
O5 C19 C18 112.5(7) . . ?
O4 C19 O5 123.3(7) . . ?
O4 C19 C18 124.2(8) . . ?
Se1 C7 H7 108.8 . . ?
C8 C7 Se1 107.4(6) . . ?
C8 C7 H7 108.8 . . ?
C8 C7 C10 113.3(7) . . ?
C10 C7 Se1 109.6(5) . . ?
C10 C7 H7 108.8 . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 C10 111.7(8) . . ?
C16 C11 C10 129.3(9) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.7(8) . . ?
C25 C26 H26 120.6 . . ?
C13 C12 C17 129.4(9) . . ?
C13 C12 C11 122.2(8) . . ?
C11 C12 C17 108.1(7) . . ?
O2 C8 C7 113.3(7) . . ?
O1 C8 O2 123.4(8) . . ?
O1 C8 C7 123.2(8) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(9) . . ?
C23 C24 H24 120.0 . . ?
O9 C46 C44 111.1(7) . . ?
O10 C46 O9 124.9(8) . . ?
O10 C46 C44 124.0(8) . . ?
Se4 C44 H44 108.4 . . ?
C46 C44 Se4 109.6(6) . . ?
C46 C44 H44 108.4 . . ?
C46 C44 C43 110.1(7) . . ?
C43 C44 Se4 111.8(5) . . ?
C43 C44 H44 108.4 . . ?
C30 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.2(10) . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.5(8) . . ?
C38 C39 H39 120.3 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(10) . . ?
C15 C16 H16 120.2 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(9) . . ?
C4 C5 H5 120.1 . . ?
C52 C51 H51 120.2 . . ?
C52 C51 C50 119.6(9) . . ?
C50 C51 H51 120.2 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(8) . . ?
C15 C14 H14 118.8 . . ?
Se3 C33 H33 109.1 . . ?
C36 C33 Se3 108.8(5) . . ?
C36 C33 H33 109.1 . . ?
C34 C33 Se3 111.6(6) . . ?
C34 C33 C36 109.2(7) . . ?
C34 C33 H33 109.1 . . ?
C37 C42 C41 118.6(8) . . ?
C37 C42 C43 111.2(7) . . ?
C41 C42 C43 130.1(9) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 H6 120.1 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C47 120.8(9) . . ?
C47 C52 H52 119.6 . . ?
C16 C15 C14 118.5(9) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
O7 C34 C33 113.8(7) . . ?
O6 C34 O7 123.3(7) . . ?
O6 C34 C33 122.8(8) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(9) . . ?
C3 C2 H2 120.7 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(8) . . ?
C51 C50 C49 119.2(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C27 H27 119.2 . . ?
C32 C27 C28 121.5(9) . . ?
C28 C27 H27 119.2 . . ?
C37 C38 C39 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.6(9) . . ?
C31 C30 H30 118.7 . . ?
O8 C43 C44 107.5(6) . . ?
O8 C43 C42 105.0(7) . . ?
O8 C43 H43 109.7 . . ?
C44 C43 H43 109.7 . . ?
C42 C43 C44 114.9(7) . . ?
C42 C43 H43 109.7 . . ?
C52 C47 Se4 116.6(6) . . ?
C48 C47 Se4 123.1(7) . . ?
C48 C47 C52 120.1(8) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.8(9) . . ?
C24 C25 H25 119.1 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 H3 118.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(9) . . ?
C22 C23 H23 119.9 . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O3 C10 C7 106.6(6) . . ?
O3 C10 C11 102.8(7) . . ?
O3 C10 H10 110.7 . . ?
C7 C10 H10 110.7 . . ?
C11 C10 C7 115.0(7) . . ?
C11 C10 H10 110.7 . . ?
C32 C31 C30 120.7(9) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.1(9) . . ?
C47 C48 H48 119.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(9) . . ?
C23 C22 H22 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8012(15)
2 0.1988(15)

