#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:56:37 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303580 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7135114
loop_
_publ_author_name
'Schmiedtchen, Marco'
'Thulaseedharan Nair Sailaja, Sidharth'
'Lorberg, Rick Y.'
'Wölper, Christoph'
'Galstyan, Anzhela'
'Voskuhl, Jens'
_publ_section_title
;
 Tuneable phosphorescence and singlet oxygen production of bridged ethers
 via chalcogen variation and photocyclisation.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18810
_journal_page_last               18813
_journal_paper_doi               10.1039/d5cc05206h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C36 H34 N2 O2 S2 Se2'
_chemical_formula_weight         748.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                86.595(7)
_cell_angle_beta                 81.468(7)
_cell_angle_gamma                87.677(6)
_cell_formula_units_Z            2
_cell_length_a                   5.6312(4)
_cell_length_b                   17.0766(14)
_cell_length_c                   17.206(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.21
_cell_measurement_theta_min      2.59
_cell_volume                     1632.5(3)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.384
_diffrn_reflns_theta_min         2.593
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    4.307
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Blessing, Acta Cryst 1995 A51 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       tablet
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+1.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6390
_reflns_number_total             6992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05206h2.cif
_cod_data_source_block           ms_se2pn2m
_cod_depositor_comments
'Adding full bibliography for 7135109--7135115.cif.'
_cod_database_code               7135114
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.86975(4) 0.61082(2) 0.39483(2) 0.02461(8) Uani 1 1 d . . . . .
Se2 Se 0.41194(4) 0.73970(2) 0.36665(2) 0.02441(8) Uani 1 1 d . . . . .
S1 S 0.84074(10) 0.50767(3) 0.09118(3) 0.02596(12) Uani 1 1 d . . . . .
S2 S 0.42335(10) 0.62540(3) 0.06753(3) 0.02512(12) Uani 1 1 d . . . . .
O1 O 0.5515(3) 0.27241(9) 0.27012(10) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.6879(3) 0.91712(10) 0.05947(10) 0.0337(4) Uani 1 1 d . . . . .
N1 N 1.1910(4) 0.48048(12) 0.26694(12) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.0336(4) 0.74354(12) 0.20742(11) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.5949(4) 0.62289(12) 0.47321(12) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.4049(4) 0.67471(12) 0.46140(12) 0.0240(4) Uani 1 1 d . . . . .
C3 C 0.2083(4) 0.68222(13) 0.52037(13) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.075192 0.715745 0.511395 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2073(4) 0.64058(14) 0.59234(13) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.075088 0.646373 0.633064 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4009(4) 0.59037(13) 0.60444(13) 0.0289(4) Uani 1 1 d . . . . .
H5 H 0.401701 0.562978 0.654107 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5925(4) 0.57978(13) 0.54505(13) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.720610 0.543695 0.553006 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7134(4) 0.61091(12) 0.30323(12) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.5242(4) 0.66334(12) 0.29225(12) 0.0217(4) Uani 1 1 d . . . . .
C9 C 0.4283(4) 0.66461(12) 0.22145(12) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.5323(4) 0.61924(12) 0.15914(12) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.7190(4) 0.56493(12) 0.17063(12) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.8080(4) 0.56178(12) 0.24309(12) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.2131(4) 0.71106(12) 0.21305(12) 0.0234(4) Uani 1 1 d . . . . .
C14 C 1.0186(4) 0.51375(12) 0.25486(12) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.8870(4) 0.41297(12) 0.13651(12) 0.0235(4) Uani 1 1 d . . . . .
C16 C 0.7019(4) 0.37706(12) 0.18722(12) 0.0234(4) Uani 1 1 d . . . . .
H16 H 0.550565 0.403572 0.199518 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7415(4) 0.30169(13) 0.21970(12) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.9614(4) 0.26201(13) 0.19962(13) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.988061 0.210535 0.221411 0.033 Uiso 1 1 calc R U . . .
C19 C 1.1420(4) 0.29856(14) 0.14724(13) 0.0289(4) Uani 1 1 d . . . . .
H19 H 1.290735 0.271156 0.132821 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1080(4) 0.37411(14) 0.11590(13) 0.0264(4) Uani 1 1 d . . . . .
H20 H 1.232813 0.398952 0.081057 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5870(4) 0.20049(14) 0.31518(14) 0.0313(5) Uani 1 1 d . . . . .
H21A H 0.742920 0.199863 0.335322 0.038 Uiso 0.611(7) 1 calc R U P A 1
H21B H 0.585067 0.154860 0.282393 0.038 Uiso 0.611(7) 1 calc R U P A 1
H21C H 0.715355 0.205857 0.347907 0.038 Uiso 0.389(7) 1 calc R U P A 2
H21D H 0.633609 0.157015 0.279839 0.038 Uiso 0.389(7) 1 calc R U P A 2
C22 C 0.3729(18) 0.1976(5) 0.3854(5) 0.0271(14) Uani 0.611(7) 1 d . . P A 1
H22A H 0.367046 0.246803 0.413417 0.033 Uiso 0.611(7) 1 calc R U P A 1
H22B H 0.220002 0.194855 0.363862 0.033 Uiso 0.611(7) 1 calc R U P A 1
C23 C 0.3942(12) 0.1280(4) 0.4439(4) 0.0377(13) Uani 0.611(7) 1 d . . P A 1
H23 H 0.554465 0.128982 0.462257 0.045 Uiso 0.611(7) 1 calc R U P A 1
C24 C 0.1998(10) 0.1349(3) 0.5150(3) 0.0444(13) Uani 0.611(7) 1 d . . P A 1
H24A H 0.212013 0.185182 0.538584 0.067 Uiso 0.611(7) 1 calc R U P A 1
H24B H 0.220849 0.091813 0.553804 0.067 Uiso 0.611(7) 1 calc R U P A 1
H24C H 0.041492 0.132277 0.498294 0.067 Uiso 0.611(7) 1 calc R U P A 1
C25 C 0.3755(14) 0.0498(3) 0.4072(3) 0.0615(18) Uani 0.611(7) 1 d . . P A 1
H25A H 0.226854 0.050031 0.383841 0.092 Uiso 0.611(7) 1 calc R U P A 1
H25B H 0.373837 0.007036 0.447821 0.092 Uiso 0.611(7) 1 calc R U P A 1
H25C H 0.513669 0.042019 0.366164 0.092 Uiso 0.611(7) 1 calc R U P A 1
C22' C 0.362(3) 0.1852(9) 0.3642(7) 0.032(3) Uani 0.389(7) 1 d . . P A 2
H22C H 0.236883 0.181540 0.329871 0.039 Uiso 0.389(7) 1 calc R U P A 2
H22D H 0.317226 0.230580 0.397193 0.039 Uiso 0.389(7) 1 calc R U P A 2
C23' C 0.3600(17) 0.1089(5) 0.4195(6) 0.0326(19) Uani 0.389(7) 1 d . . P A 2
H23' H 0.422163 0.064722 0.385610 0.039 Uiso 0.389(7) 1 calc R U P A 2
C24' C 0.527(3) 0.1139(6) 0.4794(7) 0.097(5) Uani 0.389(7) 1 d . . P A 2
H24D H 0.685150 0.129724 0.452914 0.146 Uiso 0.389(7) 1 calc R U P A 2
H24E H 0.542097 0.062454 0.507035 0.146 Uiso 0.389(7) 1 calc R U P A 2
H24F H 0.462014 0.152673 0.517386 0.146 Uiso 0.389(7) 1 calc R U P A 2
C25' C 0.104(2) 0.0897(6) 0.4563(8) 0.079(4) Uani 0.389(7) 1 d . . P A 2
H25D H 0.008010 0.081672 0.414698 0.118 Uiso 0.389(7) 1 calc R U P A 2
H25E H 0.033649 0.133314 0.487462 0.118 Uiso 0.389(7) 1 calc R U P A 2
H25F H 0.107479 0.041816 0.490556 0.118 Uiso 0.389(7) 1 calc R U P A 2
C26 C 0.4181(4) 0.72777(12) 0.04063(12) 0.0231(4) Uani 1 1 d . . . . .
C27 C 0.5724(4) 0.78053(13) 0.06456(12) 0.0251(4) Uani 1 1 d . . . . .
H27 H 0.686742 0.763307 0.097827 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5546(4) 0.85913(13) 0.03842(13) 0.0281(4) Uani 1 1 d . . . . .
C29 C 0.3927(5) 0.88363(14) -0.01366(14) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.384052 0.937034 -0.032241 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2469(5) 0.82982(14) -0.03760(14) 0.0330(5) Uani 1 1 d . . . . .
H30 H 0.139326 0.846238 -0.073440 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2552(4) 0.75154(13) -0.00989(13) 0.0276(4) Uani 1 1 d . . . . .
H31 H 0.150896 0.714954 -0.025371 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8274(4) 0.89791(14) 0.12182(14) 0.0313(5) Uani 1 1 d . . . . .
H32A H 0.952351 0.857239 0.105701 0.038 Uiso 1 1 calc R U . . .
H32B H 0.722830 0.877510 0.169498 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9430(5) 0.97272(14) 0.13862(15) 0.0338(5) Uani 1 1 d . . . . .
H33A H 0.815281 1.011262 0.158247 0.041 Uiso 1 1 calc R U . . .
H33B H 1.031407 0.995438 0.088898 0.041 Uiso 1 1 calc R U . . .
C34 C 1.1161(5) 0.95944(15) 0.19904(16) 0.0360(5) Uani 1 1 d . . . . .
H34 H 1.238875 0.918379 0.179761 0.043 Uiso 1 1 calc R U . . .
C35 C 1.2465(6) 1.03498(19) 0.2056(2) 0.0524(8) Uani 1 1 d . . . . .
H35A H 1.323172 1.053543 0.153186 0.079 Uiso 1 1 calc R U . . .
H35B H 1.369228 1.024712 0.240057 0.079 Uiso 1 1 calc R U . . .
H35C H 1.130754 1.075151 0.227586 0.079 Uiso 1 1 calc R U . . .
C36 C 0.9911(6) 0.93102(17) 0.27953(17) 0.0459(6) Uani 1 1 d . . . . .
H36A H 0.866865 0.969839 0.299030 0.069 Uiso 1 1 calc R U . . .
H36B H 1.108884 0.924051 0.316161 0.069 Uiso 1 1 calc R U . . .
H36C H 0.916765 0.880824 0.275319 0.069 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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 99.49(9) . . ?
C8 Se2 C2 99.04(9) . . ?
C11 S1 C15 103.82(10) . . ?
C10 S2 C26 104.14(10) . . ?
C17 O1 C21 118.59(18) . . ?
C28 O2 C32 117.12(17) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 Se1 121.83(15) . . ?
C6 C1 Se1 117.95(16) . . ?
C1 C2 C3 120.04(19) . . ?
C1 C2 Se2 121.31(16) . . ?
C3 C2 Se2 118.61(16) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C8 C7 C12 119.69(18) . . ?
C8 C7 Se1 121.57(15) . . ?
C12 C7 Se1 118.47(15) . . ?
C7 C8 C9 119.03(19) . . ?
C7 C8 Se2 121.60(15) . . ?
C9 C8 Se2 119.11(15) . . ?
C8 C9 C10 121.41(19) . . ?
C8 C9 C13 119.70(19) . . ?
C10 C9 C13 118.84(19) . . ?
C11 C10 C9 119.46(19) . . ?
C11 C10 S2 118.98(16) . . ?
C9 C10 S2 121.49(16) . . ?
C10 C11 C12 118.50(19) . . ?
C10 C11 S1 117.95(16) . . ?
C12 C11 S1 123.46(16) . . ?
C7 C12 C11 121.58(19) . . ?
C7 C12 C14 117.22(18) . . ?
C11 C12 C14 120.86(19) . . ?
N2 C13 C9 175.5(2) . . ?
N1 C14 C12 174.8(2) . . ?
C16 C15 C20 121.2(2) . . ?
C16 C15 S1 120.61(16) . . ?
C20 C15 S1 118.03(17) . . ?
C15 C16 C17 119.19(19) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
O1 C17 C18 124.99(19) . . ?
O1 C17 C16 114.76(19) . . ?
C18 C17 C16 120.2(2) . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
O1 C21 C22' 106.5(7) . . ?
O1 C21 C22 105.9(4) . . ?
O1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
O1 C21 H21C 110.4 . . ?
C22' C21 H21C 110.4 . . ?
O1 C21 H21D 110.4 . . ?
C22' C21 H21D 110.4 . . ?
H21C C21 H21D 108.6 . . ?
C23 C22 C21 113.0(6) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 109.9(5) . . ?
C24 C23 C25 109.5(5) . . ?
C22 C23 C25 112.1(5) . . ?
C24 C23 H23 108.4 . . ?
C22 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22' C23' 115.3(12) . . ?
C21 C22' H22C 108.5 . . ?
C23' C22' H22C 108.5 . . ?
C21 C22' H22D 108.5 . . ?
C23' C22' H22D 108.5 . . ?
H22C C22' H22D 107.5 . . ?
C24' C23' C25' 112.9(10) . . ?
C24' C23' C22' 111.6(8) . . ?
C25' C23' C22' 110.9(9) . . ?
C24' C23' H23' 107.1 . . ?
C25' C23' H23' 107.1 . . ?
C22' C23' H23' 107.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C31 C26 C27 121.52(19) . . ?
C31 C26 S2 114.85(16) . . ?
C27 C26 S2 123.56(16) . . ?
C28 C27 C26 118.35(19) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
O2 C28 C27 124.4(2) . . ?
O2 C28 C29 115.0(2) . . ?
C27 C28 C29 120.6(2) . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 119.1(2) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
O2 C32 C33 107.26(18) . . ?
O2 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
O2 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 112.99(19) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C36 C34 C35 110.1(2) . . ?
C36 C34 C33 112.6(2) . . ?
C35 C34 C33 109.8(2) . . ?
C36 C34 H34 108.1 . . ?
C35 C34 H34 108.1 . . ?
C33 C34 H34 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 1.909(2) . ?
Se1 C7 1.916(2) . ?
Se2 C8 1.905(2) . ?
Se2 C2 1.913(2) . ?
S1 C11 1.767(2) . ?
S1 C15 1.780(2) . ?
S2 C10 1.770(2) . ?
S2 C26 1.782(2) . ?
O1 C17 1.365(3) . ?
O1 C21 1.436(3) . ?
O2 C28 1.363(3) . ?
O2 C32 1.436(3) . ?
N1 C14 1.144(3) . ?
N2 C13 1.147(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.402(3) . ?
C9 C10 1.403(3) . ?
C9 C13 1.442(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.409(3) . ?
C12 C14 1.447(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22' 1.438(17) . ?
C21 C22 1.575(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 C23 1.525(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(8) . ?
C23 C25 1.525(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22' C23' 1.567(18) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.503(12) . ?
C23' C25' 1.524(13) . ?
C23' H23' 1.0000 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C31 1.388(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(3) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.519(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.519(4) . ?
C34 C35 1.528(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
