#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:13 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716929.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_7716929
loop_
_publ_author_name
'Podchorodecka, Pamela'
'Dziuk, Błażej'
'Junga, Robert'
'Szostak, Roman'
'Szostak, Michal'
'Bisz, Elwira'
_publ_section_title
;
 IPr*Thia -- wingtip-flexible, sterically hindered, modular,
 N,C/S,C-chelating thiazole-donor N-heterocyclic carbene ligands
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              14975
_journal_page_last               14985
_journal_paper_doi               10.1039/D4DT01468E
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C45 H37 N3 O S Se'
_chemical_formula_weight         746.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.220(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3298(3)
_cell_length_b                   10.25560(10)
_cell_length_c                   20.1417(3)
_cell_measurement_reflns_used    27712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1300
_cell_measurement_theta_min      2.4665
_cell_volume                     3700.28(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.599
_diffrn_reflns_theta_min         2.467
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_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)+(0.0311P)²+2.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7121
_reflns_number_total             7283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01468e2.cif
_cod_data_source_block           se2a
_cod_depositor_comments
'Adding full bibliography for 7716928--7716932.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716929
_shelx_shelxl_version_number     2014/7
_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   0.488
_shelx_estimated_absorpt_t_max   0.643
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Se1 Se 0.63994(2) 0.84326(2) 0.40404(2) 0.02284(6) Uani 1 1 d . . . . .
S1 S 0.71967(2) 0.99121(4) 0.32974(2) 0.02367(8) Uani 1 1 d . . . . .
O1 O 0.58687(6) 0.44493(11) 0.61891(6) 0.0287(2) Uani 1 1 d . . . . .
N1 N 0.76159(6) 0.70240(12) 0.51530(6) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.79760(6) 0.81795(12) 0.44747(6) 0.0191(2) Uani 1 1 d . . . . .
N3 N 0.86254(7) 0.93964(13) 0.39855(7) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.73607(8) 0.78745(14) 0.45673(7) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.83789(8) 0.67831(14) 0.54312(8) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.86090(8) 0.74795(15) 0.50147(8) 0.0220(3) Uani 1 1 d . . . . .
C4 C 0.71436(7) 0.63601(14) 0.53995(7) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.68372(8) 0.51611(14) 0.50772(8) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.64055(8) 0.44961(14) 0.53389(8) 0.0214(3) Uani 1 1 d . . . . .
H6 H 0.6193 0.3675 0.5129 0.026 Uiso 1 1 calc R U . . .
C7 C 0.62863(8) 0.50340(14) 0.59057(8) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.65747(8) 0.62592(15) 0.62027(8) 0.0214(3) Uani 1 1 d . . . . .
H8 H 0.6481 0.6625 0.6583 0.026 Uiso 1 1 calc R U . . .
C9 C 0.69972(8) 0.69445(14) 0.59452(7) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.69410(8) 0.46041(14) 0.44281(8) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.6979 0.5367 0.4139 0.025 Uiso 1 1 calc R U . . .
C11 C 0.76614(8) 0.38355(15) 0.46962(8) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.80745(9) 0.39511(18) 0.43116(9) 0.0308(4) Uani 1 1 d . . . . .
H12 H 0.7918 0.4547 0.3904 0.037 Uiso 1 1 calc R U . . .
C13 C 0.87128(9) 0.3207(2) 0.45154(10) 0.0397(4) Uani 1 1 d . . . . .
H13 H 0.8985 0.3289 0.4242 0.048 Uiso 1 1 calc R U . . .
C14 C 0.89531(9) 0.23492(18) 0.51135(11) 0.0380(4) Uani 1 1 d . . . . .
H14 H 0.9387 0.1834 0.5250 0.046 Uiso 1 1 calc R U . . .
C15 C 0.85567(9) 0.22455(17) 0.55118(11) 0.0370(4) Uani 1 1 d . . . . .
H15 H 0.8726 0.1671 0.5931 0.044 Uiso 1 1 calc R U . . .
C16 C 0.79112(9) 0.29785(16) 0.53018(10) 0.0308(3) Uani 1 1 d . . . . .
H16 H 0.7639 0.2892 0.5575 0.037 Uiso 1 1 calc R U . . .
C17 C 0.62491(8) 0.38375(15) 0.38864(8) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.62568(9) 0.25007(15) 0.37739(9) 0.0262(3) Uani 1 1 d . . . . .
H18 H 0.6710 0.2026 0.4032 0.031 Uiso 1 1 calc R U . . .
C19 C 0.56028(9) 0.18568(16) 0.32842(9) 0.0306(3) Uani 1 1 d . . . . .
H19 H 0.5614 0.0945 0.3206 0.037 Uiso 1 1 calc R U . . .
C20 C 0.49377(9) 0.25279(16) 0.29105(8) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.4492 0.2080 0.2581 0.033 Uiso 1 1 calc R U . . .
C21 C 0.49248(8) 0.38599(16) 0.30198(8) 0.0252(3) Uani 1 1 d . . . . .
H21 H 0.4469 0.4328 0.2766 0.030 Uiso 1 1 calc R U . . .
C22 C 0.55772(8) 0.45105(15) 0.34998(8) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.5566 0.5426 0.3566 0.028 Uiso 1 1 calc R U . . .
C23 C 0.54437(10) 0.33299(16) 0.57945(11) 0.0360(4) Uani 1 1 d . . . . .
H23A H 0.5127 0.3551 0.5263 0.054 Uiso 1 1 calc R U . . .
H23B H 0.5130 0.3051 0.6017 0.054 Uiso 1 1 calc R U . . .
H23C H 0.5783 0.2621 0.5833 0.054 Uiso 1 1 calc R U . . .
C24 C 0.72678(8) 0.83345(14) 0.62043(8) 0.0204(3) Uani 1 1 d . . . . .
H24 H 0.7231 0.8800 0.5752 0.024 Uiso 1 1 calc R U . . .
C25 C 0.67562(8) 0.90708(14) 0.64365(8) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.59996(9) 0.91814(15) 0.59096(8) 0.0265(3) Uani 1 1 d . . . . .
H26 H 0.5822 0.8794 0.5427 0.032 Uiso 1 1 calc R U . . .
C27 C 0.55074(9) 0.98456(16) 0.60807(9) 0.0297(3) Uani 1 1 d . . . . .
H27 H 0.4995 0.9902 0.5719 0.036 Uiso 1 1 calc R U . . .
C28 C 0.57614(10) 1.04312(16) 0.67819(9) 0.0300(3) Uani 1 1 d . . . . .
H28 H 0.5425 1.0890 0.6901 0.036 Uiso 1 1 calc R U . . .
C29 C 0.65049(10) 1.03393(17) 0.73010(9) 0.0322(4) Uani 1 1 d . . . . .
H29 H 0.6682 1.0745 0.7779 0.039 Uiso 1 1 calc R U . . .
C30 C 0.70023(9) 0.96577(16) 0.71345(9) 0.0279(3) Uani 1 1 d . . . . .
H30 H 0.7513 0.9595 0.7501 0.034 Uiso 1 1 calc R U . . .
C31 C 0.80881(8) 0.83742(14) 0.67882(8) 0.0217(3) Uani 1 1 d . . . . .
C32 C 0.85638(9) 0.92425(16) 0.66962(9) 0.0283(3) Uani 1 1 d . . . . .
H32 H 0.8372 0.9792 0.6266 0.034 Uiso 1 1 calc R U . . .
C33 C 0.93138(9) 0.93205(18) 0.72229(10) 0.0347(4) Uani 1 1 d . . . . .
H33 H 0.9631 0.9920 0.7152 0.042 Uiso 1 1 calc R U . . .
C34 C 0.95978(9) 0.85198(17) 0.78524(10) 0.0332(4) Uani 1 1 d . . . . .
H34 H 1.0111 0.8569 0.8215 0.040 Uiso 1 1 calc R U . . .
C35 C 0.91311(9) 0.76482(17) 0.79507(9) 0.0312(3) Uani 1 1 d . . . . .
H35 H 0.9325 0.7098 0.8381 0.037 Uiso 1 1 calc R U . . .
C36 C 0.83795(9) 0.75748(16) 0.74214(8) 0.0269(3) Uani 1 1 d . . . . .
H36 H 0.8063 0.6974 0.7493 0.032 Uiso 1 1 calc R U . . .
C37 C 0.88143(8) 0.59136(16) 0.60883(8) 0.0252(3) Uani 1 1 d . . . . .
H37A H 0.9178 0.6433 0.6511 0.038 Uiso 1 1 calc R U . . .
H37B H 0.9077 0.5256 0.5950 0.038 Uiso 1 1 calc R U . . .
H37C H 0.8474 0.5480 0.6236 0.038 Uiso 1 1 calc R U . . .
C38 C 0.93650(9) 0.7452(2) 0.50650(10) 0.0367(4) Uani 1 1 d . . . . .
H38A H 0.9324 0.7146 0.4586 0.055 Uiso 1 1 calc R U . . .
H38B H 0.9689 0.6861 0.5471 0.055 Uiso 1 1 calc R U . . .
H38C H 0.9579 0.8332 0.5171 0.055 Uiso 1 1 calc R U . . .
C39 C 0.79975(8) 0.91054(14) 0.39673(8) 0.0197(3) Uani 1 1 d . . . . .
C40 C 0.85107(9) 1.03401(15) 0.34449(8) 0.0249(3) Uani 1 1 d . . . . .
C41 C 0.90699(10) 1.08867(17) 0.33147(10) 0.0330(4) Uani 1 1 d . . . . .
H41 H 0.9572 1.0598 0.3590 0.040 Uiso 1 1 calc R U . . .
C42 C 0.88765(11) 1.18551(18) 0.27776(11) 0.0371(4) Uani 1 1 d . . . . .
H42 H 0.9252 1.2242 0.2688 0.045 Uiso 1 1 calc R U . . .
C43 C 0.81388(11) 1.22740(17) 0.23656(10) 0.0359(4) Uani 1 1 d . . . . .
H43 H 0.8021 1.2947 0.2003 0.043 Uiso 1 1 calc R U . . .
C44 C 0.75755(10) 1.17263(16) 0.24764(9) 0.0316(4) Uani 1 1 d . . . . .
H44 H 0.7072 1.2006 0.2192 0.038 Uiso 1 1 calc R U . . .
C45 C 0.77720(9) 1.07496(15) 0.30198(8) 0.0243(3) Uani 1 1 d . . . . .
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
C45 S1 C39 87.69(7) . . ?
C7 O1 C23 116.86(12) . . ?
C1 N1 C2 110.93(11) . . ?
C1 N1 C4 123.98(11) . . ?
C2 N1 C4 124.80(12) . . ?
C1 N2 C39 126.08(12) . . ?
C1 N2 C3 109.30(11) . . ?
C39 N2 C3 124.46(12) . . ?
C39 N3 C40 109.88(13) . . ?
N1 C1 N2 105.29(11) . . ?
N1 C1 Se1 124.93(10) . . ?
N2 C1 Se1 129.77(10) . . ?
C3 C2 N1 107.66(12) . . ?
C3 C2 C37 129.55(13) . . ?
N1 C2 C37 122.78(13) . . ?
C2 C3 N2 106.81(12) . . ?
C2 C3 C38 126.83(14) . . ?
N2 C3 C38 126.21(13) . . ?
C5 C4 C9 121.94(13) . . ?
C5 C4 N1 118.68(12) . . ?
C9 C4 N1 119.37(12) . . ?
C4 C5 C6 118.53(13) . . ?
C4 C5 C10 121.07(12) . . ?
C6 C5 C10 120.35(13) . . ?
C7 C6 C5 120.09(13) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C6 123.64(13) . . ?
O1 C7 C8 115.75(13) . . ?
C6 C7 C8 120.57(13) . . ?
C9 C8 C7 120.33(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 118.39(13) . . ?
C8 C9 C24 122.12(13) . . ?
C4 C9 C24 119.40(12) . . ?
C11 C10 C17 113.19(12) . . ?
C11 C10 C5 112.90(12) . . ?
C17 C10 C5 110.48(11) . . ?
C11 C10 H10 106.6 . . ?
C17 C10 H10 106.6 . . ?
C5 C10 H10 106.6 . . ?
C16 C11 C12 118.45(15) . . ?
C16 C11 C10 122.04(13) . . ?
C12 C11 C10 119.47(14) . . ?
C13 C12 C11 120.94(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.20(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.46(16) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.36(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.56(16) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 118.73(14) . . ?
C18 C17 C10 123.09(13) . . ?
C22 C17 C10 118.17(13) . . ?
C17 C18 C19 120.17(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.73(15) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.47(15) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.05(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.82(14) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C24 C25 114.01(12) . . ?
C31 C24 C9 112.04(12) . . ?
C25 C24 C9 112.25(12) . . ?
C31 C24 H24 105.9 . . ?
C25 C24 H24 105.9 . . ?
C9 C24 H24 105.9 . . ?
C30 C25 C26 118.24(14) . . ?
C30 C25 C24 123.62(14) . . ?
C26 C25 C24 118.12(13) . . ?
C27 C26 C25 121.09(14) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.09(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.30(15) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.85(15) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.42(15) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 118.57(14) . . ?
C32 C31 C24 119.47(13) . . ?
C36 C31 C24 121.96(13) . . ?
C33 C32 C31 121.14(15) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.78(15) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.73(15) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.26(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.52(15) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 N2 120.18(13) . . ?
N3 C39 S1 117.19(11) . . ?
N2 C39 S1 122.63(10) . . ?
N3 C40 C45 115.02(13) . . ?
N3 C40 C41 125.09(15) . . ?
C45 C40 C41 119.89(15) . . ?
C42 C41 C40 118.63(17) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C43 121.01(16) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 121.17(16) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 117.75(16) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C40 121.53(14) . . ?
C44 C45 S1 128.23(13) . . ?
C40 C45 S1 110.21(11) . . ?
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 1.8198(14) . ?
S1 C45 1.7427(15) . ?
S1 C39 1.7545(15) . ?
O1 C7 1.3654(17) . ?
O1 C23 1.431(2) . ?
N1 C1 1.3576(18) . ?
N1 C2 1.3997(17) . ?
N1 C4 1.4432(17) . ?
N2 C1 1.3850(17) . ?
N2 C39 1.4107(18) . ?
N2 C3 1.4250(18) . ?
N3 C39 1.2945(18) . ?
N3 C40 1.391(2) . ?
C2 C3 1.343(2) . ?
C2 C37 1.491(2) . ?
C3 C38 1.492(2) . ?
C4 C5 1.392(2) . ?
C4 C9 1.4019(19) . ?
C5 C6 1.397(2) . ?
C5 C10 1.5300(19) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C24 1.528(2) . ?
C10 C11 1.520(2) . ?
C10 C17 1.528(2) . ?
C10 H10 1.0000 . ?
C11 C16 1.390(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C22 1.394(2) . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.520(2) . ?
C24 C25 1.526(2) . ?
C24 H24 1.0000 . ?
C25 C30 1.387(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 C36 1.391(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C45 1.396(2) . ?
C40 C41 1.399(2) . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(2) . ?
C44 H44 0.9500 . ?
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
C2 N1 C1 N2 -0.14(15) . . . . ?
C4 N1 C1 N2 -174.17(12) . . . . ?
C2 N1 C1 Se1 179.36(10) . . . . ?
C4 N1 C1 Se1 5.34(19) . . . . ?
C39 N2 C1 N1 -175.02(12) . . . . ?
C3 N2 C1 N1 0.65(15) . . . . ?
C39 N2 C1 Se1 5.5(2) . . . . ?
C3 N2 C1 Se1 -178.82(11) . . . . ?
C1 N1 C2 C3 -0.45(16) . . . . ?
C4 N1 C2 C3 173.52(13) . . . . ?
C1 N1 C2 C37 178.32(13) . . . . ?
C4 N1 C2 C37 -7.7(2) . . . . ?
N1 C2 C3 N2 0.82(16) . . . . ?
C37 C2 C3 N2 -177.84(14) . . . . ?
N1 C2 C3 C38 -174.91(16) . . . . ?
C37 C2 C3 C38 6.4(3) . . . . ?
C1 N2 C3 C2 -0.94(16) . . . . ?
C39 N2 C3 C2 174.82(13) . . . . ?
C1 N2 C3 C38 174.83(16) . . . . ?
C39 N2 C3 C38 -9.4(2) . . . . ?
C1 N1 C4 C5 89.29(17) . . . . ?
C2 N1 C4 C5 -83.91(17) . . . . ?
C1 N1 C4 C9 -89.76(16) . . . . ?
C2 N1 C4 C9 97.04(16) . . . . ?
C9 C4 C5 C6 -3.6(2) . . . . ?
N1 C4 C5 C6 177.40(12) . . . . ?
C9 C4 C5 C10 173.89(13) . . . . ?
N1 C4 C5 C10 -5.13(19) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C10 C5 C6 C7 -177.17(13) . . . . ?
C23 O1 C7 C6 -10.0(2) . . . . ?
C23 O1 C7 C8 167.67(14) . . . . ?
C5 C6 C7 O1 179.65(13) . . . . ?
C5 C6 C7 C8 2.1(2) . . . . ?
O1 C7 C8 C9 -179.04(13) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
C7 C8 C9 C4 -1.9(2) . . . . ?
C7 C8 C9 C24 174.67(13) . . . . ?
C5 C4 C9 C8 4.3(2) . . . . ?
N1 C4 C9 C8 -176.63(12) . . . . ?
C5 C4 C9 C24 -172.29(13) . . . . ?
N1 C4 C9 C24 6.73(19) . . . . ?
C4 C5 C10 C11 86.23(16) . . . . ?
C6 C5 C10 C11 -96.35(16) . . . . ?
C4 C5 C10 C17 -145.89(13) . . . . ?
C6 C5 C10 C17 31.53(18) . . . . ?
C17 C10 C11 C16 -84.34(17) . . . . ?
C5 C10 C11 C16 42.1(2) . . . . ?
C17 C10 C11 C12 93.35(17) . . . . ?
C5 C10 C11 C12 -140.20(14) . . . . ?
C16 C11 C12 C13 1.4(2) . . . . ?
C10 C11 C12 C13 -176.34(15) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C10 C11 C16 C15 177.12(15) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C11 C10 C17 C18 12.61(19) . . . . ?
C5 C10 C17 C18 -115.11(15) . . . . ?
C11 C10 C17 C22 -168.68(13) . . . . ?
C5 C10 C17 C22 63.60(16) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?
C10 C17 C18 C19 178.60(14) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C21 C22 C17 -1.0(2) . . . . ?
C18 C17 C22 C21 1.0(2) . . . . ?
C10 C17 C22 C21 -177.80(13) . . . . ?
C8 C9 C24 C31 102.64(15) . . . . ?
C4 C9 C24 C31 -80.86(15) . . . . ?
C8 C9 C24 C25 -27.15(18) . . . . ?
C4 C9 C24 C25 149.35(13) . . . . ?
C31 C24 C25 C30 -3.9(2) . . . . ?
C9 C24 C25 C30 124.84(15) . . . . ?
C31 C24 C25 C26 174.75(13) . . . . ?
C9 C24 C25 C26 -56.49(17) . . . . ?
C30 C25 C26 C27 -0.6(2) . . . . ?
C24 C25 C26 C27 -179.38(14) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C26 C25 C30 C29 -0.1(2) . . . . ?
C24 C25 C30 C29 178.57(15) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C25 C24 C31 C32 -100.24(16) . . . . ?
C9 C24 C31 C32 130.89(14) . . . . ?
C25 C24 C31 C36 78.98(18) . . . . ?
C9 C24 C31 C36 -49.89(18) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
C24 C31 C32 C33 179.05(15) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
C24 C31 C36 C35 -179.09(14) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C40 N3 C39 N2 -179.08(12) . . . . ?
C40 N3 C39 S1 0.60(16) . . . . ?
C1 N2 C39 N3 173.13(13) . . . . ?
C3 N2 C39 N3 -1.9(2) . . . . ?
C1 N2 C39 S1 -6.5(2) . . . . ?
C3 N2 C39 S1 178.42(11) . . . . ?
C45 S1 C39 N3 -0.86(12) . . . . ?
C45 S1 C39 N2 178.81(12) . . . . ?
C39 N3 C40 C45 0.09(18) . . . . ?
C39 N3 C40 C41 179.42(15) . . . . ?
N3 C40 C41 C42 -177.42(15) . . . . ?
C45 C40 C41 C42 1.9(2) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C40 0.6(2) . . . . ?
C43 C44 C45 S1 178.46(13) . . . . ?
N3 C40 C45 C44 177.53(14) . . . . ?
C41 C40 C45 C44 -1.8(2) . . . . ?
N3 C40 C45 S1 -0.71(17) . . . . ?
C41 C40 C45 S1 179.92(12) . . . . ?
C39 S1 C45 C44 -177.27(15) . . . . ?
C39 S1 C45 C40 0.82(11) . . . . ?
