#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:09:48 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305378 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720230.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_7720230
loop_
_publ_author_name
'Ravi, Rajkumar'
'Saravanan, Raju'
'Butcher, Ray J.'
'Karuthapandi, Selvakumar'
_publ_section_title
;
 Chalcogen bond-driven self-assembly of a
 4-tert-butylcalix[4]arene-ebselen conjugate.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4687
_journal_page_last               4699
_journal_paper_doi               10.1039/d5dt02079d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C62 H70 N2 O6 Se2'
_chemical_formula_weight         1097.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2025/1
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.062(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.443(7)
_cell_length_b                   12.6181(17)
_cell_length_c                   20.733(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      3.15
_cell_volume                     11278(3)
_computing_cell_refinement       'APEX6/SAINT V8.42 (Bruker)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.42/XPREP (Bruker)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2034
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70882
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        22.143
_diffrn_reflns_theta_max         22.143
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       plate
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.160
_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     590
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1039
_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)+(0.0979P)²+489.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2437
_refine_ls_wR_factor_ref         0.2802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             6969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02079d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720228--7720230.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720230
_shelx_shelxl_version_number     2025/1
_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   0.571
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.48603(16) 0.0322(6) 0.6517(4) 0.023(2) Uani 1 1 d G U . . .
C2 C 0.46603(18) 0.0908(5) 0.6799(4) 0.028(2) Uani 1 1 d G U . . .
H2 H 0.466323 0.166028 0.678249 0.034 Uiso 1 1 calc R U . . .
C3 C 0.44558(17) 0.0393(6) 0.7106(4) 0.035(2) Uani 1 1 d G U . . .
H3 H 0.431910 0.079342 0.729857 0.042 Uiso 1 1 calc R U . . .
C4 C 0.44515(16) -0.0708(7) 0.7130(4) 0.035(2) Uani 1 1 d G U . . .
H4 H 0.431177 -0.105943 0.733946 0.042 Uiso 1 1 calc R U . . .
C5 C 0.46515(18) -0.1293(5) 0.6848(4) 0.029(2) Uani 1 1 d G U . . .
H5 H 0.464856 -0.204543 0.686425 0.035 Uiso 1 1 calc R U . . .
C6 C 0.48560(16) -0.0778(6) 0.6541(4) 0.0212(19) Uani 1 1 d G U . . .
C7 C 0.5088(3) -0.1336(10) 0.6262(6) 0.025(2) Uani 1 1 d . U . . .
C8 C 0.5496(3) -0.1061(11) 0.5723(7) 0.036(2) Uani 1 1 d . U . . .
H8A H 0.543072 -0.176847 0.553321 0.043 Uiso 1 1 calc R U . . .
H8B H 0.568880 -0.115267 0.607746 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5563(4) -0.0352(11) 0.5182(7) 0.038(3) Uani 1 1 d . U . . .
H9A H 0.566562 -0.078218 0.489796 0.046 Uiso 1 1 calc R U . . .
H9B H 0.536279 -0.010207 0.489945 0.046 Uiso 1 1 calc R U . . .
C10 C 0.60724(14) 0.0374(7) 0.5588(4) 0.028(2) Uani 1 1 d G U . . .
C11 C 0.62331(18) 0.0289(7) 0.5093(3) 0.029(2) Uani 1 1 d G U . . .
C12 C 0.65551(18) 0.0230(8) 0.5262(3) 0.033(2) Uani 1 1 d G U . . .
H12 H 0.666492 0.017233 0.492368 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67163(14) 0.0256(8) 0.5926(4) 0.038(2) Uani 1 1 d G U . . .
C14 C 0.65555(18) 0.0341(8) 0.6422(3) 0.035(2) Uani 1 1 d G U . . .
H14 H 0.666574 0.035854 0.687566 0.042 Uiso 1 1 calc R U . . .
C15 C 0.62336(18) 0.0400(7) 0.6252(3) 0.029(2) Uani 1 1 d G U . . .
C16 C 0.6069(3) 0.0600(11) 0.6818(6) 0.031(2) Uani 1 1 d . U . . .
H16A H 0.584214 0.059784 0.663079 0.037 Uiso 1 1 calc R U . . .
H16B H 0.611991 0.001511 0.714469 0.037 Uiso 1 1 calc R U . . .
C17 C 0.61636(19) 0.1645(5) 0.7172(4) 0.028(2) Uani 1 1 d G U . . .
C18 C 0.63699(19) 0.1662(5) 0.7794(4) 0.030(2) Uani 1 1 d G U . . .
H18 H 0.643871 0.101543 0.801660 0.036 Uiso 1 1 calc R U . . .
C19 C 0.64753(17) 0.2623(7) 0.8092(3) 0.032(2) Uani 1 1 d G U . . .
C20 C 0.63746(19) 0.3569(5) 0.7766(4) 0.027(2) Uani 1 1 d G U . . .
H20 H 0.644667 0.422625 0.796937 0.033 Uiso 1 1 calc R U . . .
C21 C 0.61683(19) 0.3553(5) 0.7144(4) 0.026(2) Uani 1 1 d G U . . .
C22 C 0.60628(16) 0.2591(6) 0.6846(3) 0.026(2) Uani 1 1 d G U . . .
C23 C 0.6068(3) 0.4595(11) 0.6762(6) 0.029(2) Uani 1 1 d . U . . .
H23A H 0.584002 0.459451 0.657846 0.035 Uiso 1 1 calc R U . . .
H23B H 0.612128 0.520504 0.706919 0.035 Uiso 1 1 calc R U . . .
C24 C 0.62325(17) 0.4704(7) 0.6194(3) 0.026(2) Uani 1 1 d G U . . .
C25 C 0.65546(17) 0.4753(8) 0.6363(3) 0.032(2) Uani 1 1 d G U . . .
H25 H 0.666389 0.480991 0.681593 0.039 Uiso 1 1 calc R U . . .
C26 C 0.67168(14) 0.4717(8) 0.5868(4) 0.039(2) Uani 1 1 d G U . . .
C27 C 0.65568(17) 0.4633(8) 0.5205(3) 0.034(2) Uani 1 1 d G U . . .
H27 H 0.666766 0.460914 0.486690 0.040 Uiso 1 1 calc R U . . .
C28 C 0.62347(17) 0.4585(7) 0.5036(3) 0.028(2) Uani 1 1 d G U . . .
C29 C 0.60725(13) 0.4620(7) 0.5531(3) 0.024(2) Uani 1 1 d G U . . .
C30 C 0.5564(4) 0.5360(11) 0.5410(7) 0.040(3) Uani 1 1 d . U . . .
H30A H 0.567143 0.579986 0.579171 0.048 Uiso 1 1 calc R U . . .
H30B H 0.536550 0.512128 0.549793 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5495(4) 0.6028(11) 0.4808(7) 0.041(3) Uani 1 1 d . U . . .
H31A H 0.543178 0.673874 0.492912 0.050 Uiso 1 1 calc R U . . .
H31B H 0.568732 0.611514 0.465410 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5091(3) 0.6326(10) 0.3830(6) 0.028(2) Uani 1 1 d . U . . .
C33 C 0.48559(16) 0.5790(6) 0.3307(3) 0.024(2) Uani 1 1 d G U . . .
C34 C 0.46523(18) 0.6309(5) 0.2789(4) 0.028(2) Uani 1 1 d G U . . .
H34 H 0.465013 0.706129 0.277027 0.034 Uiso 1 1 calc R U . . .
C35 C 0.44517(17) 0.5727(7) 0.2297(3) 0.035(3) Uani 1 1 d G U . . .
H35 H 0.431249 0.608198 0.194197 0.042 Uiso 1 1 calc R U . . .
C36 C 0.44548(17) 0.4626(7) 0.2323(3) 0.035(3) Uani 1 1 d G U . . .
H36 H 0.431773 0.422890 0.198702 0.042 Uiso 1 1 calc R U . . .
C37 C 0.46585(19) 0.4107(5) 0.2842(4) 0.029(2) Uani 1 1 d G U . . .
H37 H 0.466061 0.335511 0.286037 0.035 Uiso 1 1 calc R U . . .
C38 C 0.48590(16) 0.4689(6) 0.3334(3) 0.024(2) Uani 1 1 d G U . . .
C39 C 0.6062(3) 0.4412(11) 0.4301(6) 0.028(2) Uani 1 1 d . U . . .
H39A H 0.583529 0.441487 0.426063 0.034 Uiso 1 1 calc R U . . .
H39B H 0.611106 0.499952 0.402702 0.034 Uiso 1 1 calc R U . . .
C40 C 0.61574(19) 0.3355(5) 0.4046(4) 0.026(2) Uani 1 1 d G U . . .
C41 C 0.63639(19) 0.3337(5) 0.3639(4) 0.029(2) Uani 1 1 d G U . . .
H41 H 0.643271 0.398234 0.348711 0.035 Uiso 1 1 calc R U . . .
C42 C 0.64698(17) 0.2374(7) 0.3454(4) 0.032(2) Uani 1 1 d G U . . .
C43 C 0.63692(19) 0.1430(5) 0.3676(4) 0.030(2) Uani 1 1 d G U . . .
H43 H 0.644157 0.077186 0.354982 0.035 Uiso 1 1 calc R U . . .
C44 C 0.61627(19) 0.1448(5) 0.4083(4) 0.026(2) Uani 1 1 d G U . . .
C45 C 0.60568(16) 0.2411(7) 0.4268(3) 0.027(2) Uani 1 1 d G U . . .
C46 C 0.6067(3) 0.0404(11) 0.4346(6) 0.030(2) Uani 1 1 d . U . . .
H46A H 0.612502 -0.019527 0.409223 0.036 Uiso 1 1 calc R U . . .
H46B H 0.583975 0.038906 0.429079 0.036 Uiso 1 1 calc R U . . .
C47 C 0.7082(4) 0.0186(16) 0.6097(9) 0.061(3) Uani 1 1 d . U . . .
C48 C 0.7161(4) -0.1011(17) 0.6105(11) 0.081(5) Uani 1 1 d . U . . .
H48A H 0.710359 -0.128886 0.565014 0.122 Uiso 1 1 calc R U . . .
H48B H 0.704445 -0.139078 0.637882 0.122 Uiso 1 1 calc R U . . .
H48C H 0.738349 -0.111102 0.629123 0.122 Uiso 1 1 calc R U . . .
C49 C 0.7228(4) 0.0547(17) 0.6804(8) 0.072(5) Uani 1 1 d . U . . .
H49A H 0.745470 0.049897 0.688835 0.109 Uiso 1 1 calc R U . . .
H49B H 0.715602 0.009325 0.711893 0.109 Uiso 1 1 calc R U . . .
H49C H 0.716877 0.128320 0.685982 0.109 Uiso 1 1 calc R U . . .
C50 C 0.7217(4) 0.070(2) 0.5614(10) 0.093(6) Uani 1 1 d . U . . .
H50A H 0.718111 0.146689 0.562305 0.140 Uiso 1 1 calc R U . . .
H50B H 0.712134 0.042526 0.516946 0.140 Uiso 1 1 calc R U . . .
H50C H 0.744072 0.056253 0.572021 0.140 Uiso 1 1 calc R U . . .
C51 C 0.6700(4) 0.2625(13) 0.8801(7) 0.043(3) Uani 1 1 d . U . . .
C52 C 0.6920(4) 0.1664(16) 0.8910(9) 0.076(5) Uani 1 1 d . U . . .
H52A H 0.706273 0.171216 0.935032 0.114 Uiso 1 1 calc R U . . .
H52B H 0.703789 0.165665 0.856798 0.114 Uiso 1 1 calc R U . . .
H52C H 0.679764 0.101096 0.888082 0.114 Uiso 1 1 calc R U . . .
C53 C 0.6516(4) 0.2597(15) 0.9327(7) 0.056(4) Uani 1 1 d . U . . .
H53A H 0.639801 0.193359 0.928852 0.084 Uiso 1 1 calc R U . . .
H53B H 0.637194 0.319858 0.926260 0.084 Uiso 1 1 calc R U . . .
H53C H 0.665765 0.264092 0.976873 0.084 Uiso 1 1 calc R U . . .
C54 C 0.6916(4) 0.3621(15) 0.8898(9) 0.074(5) Uani 1 1 d . U . . .
H54A H 0.678996 0.426225 0.888700 0.111 Uiso 1 1 calc R U . . .
H54B H 0.702457 0.365176 0.854039 0.111 Uiso 1 1 calc R U . . .
H54C H 0.706731 0.357431 0.932794 0.111 Uiso 1 1 calc R U . . .
C55 C 0.7076(4) 0.4733(17) 0.6055(9) 0.062(3) Uani 1 1 d . U . . .
C56 C 0.7201(4) 0.413(2) 0.6691(9) 0.096(6) Uani 1 1 d . U . . .
H56A H 0.716560 0.336984 0.660907 0.144 Uiso 1 1 calc R U . . .
H56B H 0.709530 0.436469 0.702835 0.144 Uiso 1 1 calc R U . . .
H56C H 0.742442 0.426269 0.684821 0.144 Uiso 1 1 calc R U . . .
C57 C 0.7174(4) 0.5889(18) 0.6231(11) 0.090(5) Uani 1 1 d . U . . .
H57A H 0.740013 0.594713 0.632602 0.134 Uiso 1 1 calc R U . . .
H57B H 0.710295 0.610670 0.662348 0.134 Uiso 1 1 calc R U . . .
H57C H 0.707992 0.635040 0.585551 0.134 Uiso 1 1 calc R U . . .
C58 C 0.7217(4) 0.439(2) 0.5515(10) 0.088(5) Uani 1 1 d . U . . .
H58A H 0.718160 0.362559 0.543713 0.132 Uiso 1 1 calc R U . . .
H58B H 0.744095 0.452577 0.564171 0.132 Uiso 1 1 calc R U . . .
H58C H 0.712321 0.477775 0.510776 0.132 Uiso 1 1 calc R U . . .
C59 C 0.6688(3) 0.2377(13) 0.2968(7) 0.044(3) Uani 1 1 d . U . . .
C60 C 0.6902(4) 0.3327(16) 0.3099(10) 0.076(5) Uani 1 1 d . U . . .
H60A H 0.705828 0.326165 0.284067 0.114 Uiso 1 1 calc R U . . .
H60B H 0.700446 0.335988 0.357401 0.114 Uiso 1 1 calc R U . . .
H60C H 0.678090 0.397588 0.296854 0.114 Uiso 1 1 calc R U . . .
C61 C 0.6499(4) 0.2390(16) 0.2255(7) 0.061(4) Uani 1 1 d . U . . .
H61A H 0.637951 0.173141 0.215851 0.092 Uiso 1 1 calc R U . . .
H61B H 0.663800 0.245325 0.195563 0.092 Uiso 1 1 calc R U . . .
H61C H 0.635612 0.299537 0.218749 0.092 Uiso 1 1 calc R U . . .
C62 C 0.6885(4) 0.1342(15) 0.3066(9) 0.061(4) Uani 1 1 d . U . . .
H62A H 0.674945 0.073275 0.291356 0.091 Uiso 1 1 calc R U . . .
H62B H 0.698676 0.125501 0.353843 0.091 Uiso 1 1 calc R U . . .
H62C H 0.704229 0.138715 0.280841 0.091 Uiso 1 1 calc R U . . .
N1 N 0.5253(3) -0.0617(8) 0.6012(5) 0.030(2) Uani 1 1 d . U . . .
N2 N 0.5251(3) 0.5623(8) 0.4251(5) 0.033(2) Uani 1 1 d . U . . .
O1 O 0.5116(2) -0.2301(7) 0.6227(5) 0.039(2) Uani 1 1 d . U . . .
O2 O 0.5754(2) 0.0554(7) 0.5416(4) 0.0282(18) Uani 1 1 d . U . . .
O3 O 0.58508(19) 0.2528(7) 0.6234(4) 0.0267(19) Uani 1 1 d . U . . .
H3A H 0.584331 0.311245 0.603672 0.040 Uiso 1 1 calc R U . . .
O4 O 0.5751(2) 0.4447(7) 0.5376(4) 0.0266(18) Uani 1 1 d . U . . .
O5 O 0.5118(2) 0.7298(7) 0.3895(5) 0.039(2) Uani 1 1 d . U . . .
O6 O 0.58511(18) 0.2474(7) 0.4667(4) 0.028(2) Uani 1 1 d . U . . .
H6 H 0.580428 0.186075 0.476600 0.042 Uiso 1 1 calc R U . . .
Se1 Se 0.51660(3) 0.08304(10) 0.61030(6) 0.0245(4) Uani 1 1 d . U . . .
Se2 Se 0.51664(3) 0.41703(10) 0.40737(6) 0.0246(4) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C6 120.0 . . ?
C2 C1 Se1 128.0(4) . . ?
C6 C1 Se1 112.0(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 123.5(7) . . ?
C1 C6 C7 116.4(7) . . ?
O1 C7 N1 125.0(12) . . ?
O1 C7 C6 125.8(11) . . ?
N1 C7 C6 109.1(10) . . ?
N1 C8 C9 111.8(12) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 C8 115.1(11) . . ?
O2 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
O2 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 O2 119.8(6) . . ?
C15 C10 O2 119.8(6) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C46 117.8(7) . . ?
C10 C11 C46 121.7(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C47 118.4(8) . . ?
C14 C13 C47 121.6(8) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C16 117.7(7) . . ?
C10 C15 C16 122.1(7) . . ?
C17 C16 C15 112.5(9) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 120.3(7) . . ?
C22 C17 C16 119.5(7) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C51 119.2(8) . . ?
C20 C19 C51 120.8(8) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 120.4(7) . . ?
C22 C21 C23 119.5(7) . . ?
O3 C22 C21 122.4(7) . . ?
O3 C22 C17 117.5(7) . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C21 109.6(9) . . ?
C24 C23 H23A 109.8 . . ?
C21 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C21 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 C23 117.7(7) . . ?
C29 C24 C23 121.8(7) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C55 119.8(8) . . ?
C25 C26 C55 120.2(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C39 119.3(7) . . ?
C29 C28 C39 120.6(7) . . ?
C28 C29 C24 120.0 . . ?
C28 C29 O4 120.5(6) . . ?
C24 C29 O4 119.0(6) . . ?
O4 C30 C31 115.0(12) . . ?
O4 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
O4 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N2 C31 C30 115.4(13) . . ?
N2 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
O5 C32 N2 124.8(13) . . ?
O5 C32 C33 124.6(11) . . ?
N2 C32 C33 110.4(11) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 124.4(7) . . ?
C38 C33 C32 115.5(7) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 Se2 128.0(4) . . ?
C33 C38 Se2 112.0(4) . . ?
C40 C39 C28 110.5(9) . . ?
C40 C39 H39A 109.6 . . ?
C28 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C28 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 120.2(7) . . ?
C45 C40 C39 119.6(7) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C59 121.1(8) . . ?
C41 C42 C59 118.8(8) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C46 121.0(7) . . ?
C43 C44 C46 119.0(7) . . ?
O6 C45 C44 122.4(7) . . ?
O6 C45 C40 117.6(7) . . ?
C44 C45 C40 120.0 . . ?
C44 C46 C11 109.3(9) . . ?
C44 C46 H46A 109.8 . . ?
C11 C46 H46A 109.8 . . ?
C44 C46 H46B 109.8 . . ?
C11 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C50 C47 C49 112.4(17) . . ?
C50 C47 C48 108.4(18) . . ?
C49 C47 C48 103.9(16) . . ?
C50 C47 C13 113.5(14) . . ?
C49 C47 C13 112.0(14) . . ?
C48 C47 C13 105.9(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 108.1(14) . . ?
C53 C51 C54 110.3(14) . . ?
C52 C51 C54 105.6(14) . . ?
C53 C51 C19 110.0(11) . . ?
C52 C51 C19 112.0(12) . . ?
C54 C51 C19 110.7(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C55 C56 112.3(18) . . ?
C58 C55 C57 108.3(17) . . ?
C56 C55 C57 104.4(17) . . ?
C58 C55 C26 114.1(14) . . ?
C56 C55 C26 110.5(14) . . ?
C57 C55 C26 106.5(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 110.0(15) . . ?
C61 C59 C42 110.4(11) . . ?
C60 C59 C42 110.3(12) . . ?
C61 C59 C62 107.3(14) . . ?
C60 C59 C62 109.3(14) . . ?
C42 C59 C62 109.3(12) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C7 N1 C8 115.1(11) . . ?
C7 N1 Se1 118.0(9) . . ?
C8 N1 Se1 126.8(8) . . ?
C32 N2 C31 117.4(11) . . ?
C32 N2 Se2 118.2(9) . . ?
C31 N2 Se2 124.4(9) . . ?
C10 O2 C9 115.9(10) . . ?
C22 O3 H3A 109.5 . . ?
C29 O4 C30 115.8(10) . . ?
C45 O6 H6 109.5 . . ?
N1 Se1 C1 84.5(4) . . ?
N2 Se2 C38 83.9(4) . . ?
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 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 Se1 1.887(5) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.477(14) . ?
C7 O1 1.229(15) . ?
C7 N1 1.346(16) . ?
C8 N1 1.471(17) . ?
C8 C9 1.518(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.436(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 O2 1.393(11) . ?
C11 C12 1.3900 . ?
C11 C46 1.551(14) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C47 1.579(18) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.545(14) . ?
C16 C17 1.518(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C51 1.564(15) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C23 1.544(14) . ?
C22 O3 1.387(9) . ?
C23 C24 1.537(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C55 1.550(18) . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 C39 1.546(13) . ?
C29 O4 1.405(10) . ?
C30 O4 1.431(15) . ?
C30 C31 1.475(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.469(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.236(15) . ?
C32 N2 1.325(16) . ?
C32 C33 1.473(14) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 Se2 1.905(5) . ?
C39 C40 1.532(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C59 1.558(14) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C46 1.526(14) . ?
C45 O6 1.376(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.44(2) . ?
C47 C49 1.52(2) . ?
C47 C48 1.55(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.52(2) . ?
C51 C52 1.54(2) . ?
C51 C54 1.56(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C58 1.48(2) . ?
C55 C56 1.51(3) . ?
C55 C57 1.54(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.51(2) . ?
C59 C60 1.51(2) . ?
C59 C62 1.56(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Se1 1.886(10) . ?
N2 Se2 1.889(11) . ?
O3 H3A 0.8400 . ?
O6 H6 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O5 0.95 2.31 2.977(12) 127.1 5_666 yes
C9 H9B Se1 0.99 2.88 3.709(15) 141.5 5_656 yes
C30 H30B Se2 0.99 2.86 3.705(15) 143.3 5_666 yes
C37 H37 O1 0.95 2.33 2.997(12) 126.9 5_656 yes
O3 H3A O4 0.84 2.15 2.974(12) 168.0 . yes
O6 H6 O2 0.84 2.18 2.966(12) 156.8 . yes
C2 H2 O5 0.95 2.31 2.977(12) 127.1 5_666 yes
C9 H9B Se1 0.99 2.88 3.709(15) 141.5 5_656 yes
C30 H30B Se2 0.99 2.86 3.705(15) 143.3 5_666 yes
C37 H37 O1 0.95 2.33 2.997(12) 126.9 5_656 yes
O3 H3A O4 0.84 2.15 2.974(12) 168.0 . yes
O6 H6 O2 0.84 2.18 2.966(12) 156.8 . yes
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
C6 C1 C2 C3 0.0 . . . . ?
Se1 C1 C2 C3 -177.7(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 176.5(9) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Se1 C1 C6 C5 178.0(5) . . . . ?
C2 C1 C6 C7 -176.8(8) . . . . ?
Se1 C1 C6 C7 1.2(8) . . . . ?
C5 C6 C7 O1 4.8(17) . . . . ?
C1 C6 C7 O1 -178.5(11) . . . . ?
C5 C6 C7 N1 -178.9(8) . . . . ?
C1 C6 C7 N1 -2.3(12) . . . . ?
N1 C8 C9 O2 78.6(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
O2 C10 C11 C12 172.7(9) . . . . ?
C15 C10 C11 C46 -172.0(9) . . . . ?
O2 C10 C11 C46 0.8(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C46 C11 C12 C13 172.3(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C47 179.9(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C47 C13 C14 C15 -179.9(12) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C16 -174.3(9) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
O2 C10 C15 C14 -172.7(9) . . . . ?
C11 C10 C15 C16 174.1(9) . . . . ?
O2 C10 C15 C16 1.3(10) . . . . ?
C14 C15 C16 C17 60.8(11) . . . . ?
C10 C15 C16 C17 -113.4(9) . . . . ?
C15 C16 C17 C18 -103.6(9) . . . . ?
C15 C16 C17 C22 71.1(11) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 174.7(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C51 178.4(9) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C51 C19 C20 C21 -178.3(9) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C23 -176.9(9) . . . . ?
C20 C21 C22 O3 178.2(8) . . . . ?
C23 C21 C22 O3 -4.8(10) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C23 C21 C22 C17 177.0(9) . . . . ?
C18 C17 C22 O3 -178.3(8) . . . . ?
C16 C17 C22 O3 7.0(9) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 -174.7(9) . . . . ?
C20 C21 C23 C24 105.0(9) . . . . ?
C22 C21 C23 C24 -71.9(11) . . . . ?
C21 C23 C24 C25 -61.4(11) . . . . ?
C21 C23 C24 C29 110.5(9) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 172.0(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C55 -177.9(12) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C55 C26 C27 C28 177.9(12) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C39 -175.7(9) . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C39 C28 C29 C24 175.7(9) . . . . ?
C27 C28 C29 O4 -172.5(9) . . . . ?
C39 C28 C29 O4 3.2(10) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 -171.6(9) . . . . ?
C25 C24 C29 O4 172.6(8) . . . . ?
C23 C24 C29 O4 1.0(10) . . . . ?
O4 C30 C31 N2 77.7(17) . . . . ?
O5 C32 C33 C34 5.8(17) . . . . ?
N2 C32 C33 C34 -179.5(8) . . . . ?
O5 C32 C33 C38 -178.0(11) . . . . ?
N2 C32 C33 C38 -3.4(13) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C35 176.0(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C37 C38 Se2 -177.8(6) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C32 C33 C38 C37 -176.3(9) . . . . ?
C34 C33 C38 Se2 178.1(5) . . . . ?
C32 C33 C38 Se2 1.8(8) . . . . ?
C27 C28 C39 C40 60.7(11) . . . . ?
C29 C28 C39 C40 -115.0(9) . . . . ?
C28 C39 C40 C41 -103.0(9) . . . . ?
C28 C39 C40 C45 71.7(11) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 C42 174.7(9) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C59 176.9(9) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C59 C42 C43 C44 -176.8(9) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C46 -177.2(9) . . . . ?
C43 C44 C45 O6 179.6(8) . . . . ?
C46 C44 C45 O6 -3.2(10) . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C46 C44 C45 C40 177.2(9) . . . . ?
C41 C40 C45 O6 -179.6(8) . . . . ?
C39 C40 C45 O6 5.7(9) . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C39 C40 C45 C44 -174.7(9) . . . . ?
C45 C44 C46 C11 -71.7(11) . . . . ?
C43 C44 C46 C11 105.5(9) . . . . ?
C12 C11 C46 C44 -63.2(11) . . . . ?
C10 C11 C46 C44 108.9(9) . . . . ?
C12 C13 C47 C50 34(2) . . . . ?
C14 C13 C47 C50 -145.7(15) . . . . ?
C12 C13 C47 C49 163.0(12) . . . . ?
C14 C13 C47 C49 -17.1(19) . . . . ?
C12 C13 C47 C48 -84.4(14) . . . . ?
C14 C13 C47 C48 95.5(14) . . . . ?
C18 C19 C51 C53 -86.4(13) . . . . ?
C20 C19 C51 C53 91.9(13) . . . . ?
C18 C19 C51 C52 33.8(16) . . . . ?
C20 C19 C51 C52 -147.9(12) . . . . ?
C18 C19 C51 C54 151.4(11) . . . . ?
C20 C19 C51 C54 -30.3(15) . . . . ?
C27 C26 C55 C58 -15(2) . . . . ?
C25 C26 C55 C58 163.3(14) . . . . ?
C27 C26 C55 C56 -142.4(14) . . . . ?
C25 C26 C55 C56 36(2) . . . . ?
C27 C26 C55 C57 104.8(14) . . . . ?
C25 C26 C55 C57 -77.3(15) . . . . ?
C43 C42 C59 C61 90.5(14) . . . . ?
C41 C42 C59 C61 -86.3(13) . . . . ?
C43 C42 C59 C60 -147.7(12) . . . . ?
C41 C42 C59 C60 35.5(16) . . . . ?
C43 C42 C59 C62 -27.4(14) . . . . ?
C41 C42 C59 C62 155.8(10) . . . . ?
O1 C7 N1 C8 -4(2) . . . . ?
C6 C7 N1 C8 179.3(10) . . . . ?
O1 C7 N1 Se1 178.6(11) . . . . ?
C6 C7 N1 Se1 2.3(14) . . . . ?
C9 C8 N1 C7 152.4(12) . . . . ?
C9 C8 N1 Se1 -30.9(16) . . . . ?
O5 C32 N2 C31 -5(2) . . . . ?
C33 C32 N2 C31 -179.6(11) . . . . ?
O5 C32 N2 Se2 178.1(11) . . . . ?
C33 C32 N2 Se2 3.5(14) . . . . ?
C30 C31 N2 C32 152.5(13) . . . . ?
C30 C31 N2 Se2 -30.8(17) . . . . ?
C11 C10 O2 C9 78.1(10) . . . . ?
C15 C10 O2 C9 -109.1(9) . . . . ?
C8 C9 O2 C10 82.8(14) . . . . ?
C28 C29 O4 C30 -108.9(9) . . . . ?
C24 C29 O4 C30 78.5(10) . . . . ?
C31 C30 O4 C29 83.9(14) . . . . ?
C7 N1 Se1 C1 -1.4(10) . . . . ?
C8 N1 Se1 C1 -178.0(11) . . . . ?
C2 C1 Se1 N1 177.8(6) . . . . ?
C6 C1 Se1 N1 0.0(5) . . . . ?
C32 N2 Se2 C38 -2.2(10) . . . . ?
C31 N2 Se2 C38 -178.9(11) . . . . ?
