#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:47:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716504.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_7716504
loop_
_publ_author_name
'Beckmann, J. Louis'
'Tiessen, Natalia'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Hoge, Berthold'
'Mitzel, Norbert W.'
_publ_section_title
;
 Polydentate chalcogen bonding: anion trapping with a water-stable host
 compound carrying Se-CF₃ functions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12234
_journal_page_last               12239
_journal_paper_doi               10.1039/d4dt01730g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H24 F6 O2 Se2'
_chemical_formula_sum            'C28 H24 F6 O2 Se2'
_chemical_formula_weight         664.39
_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     dual
_audit_creation_date             2022-05-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.766(5)
_cell_angle_beta                 98.009(5)
_cell_angle_gamma                103.066(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9375(6)
_cell_length_b                   11.1688(6)
_cell_length_c                   11.4551(7)
_cell_measurement_reflns_used    4196
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      31.8370
_cell_measurement_theta_min      1.9010
_cell_volume                     1333.55(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  33.00   1.00   55.50    --   26.03  57.00 150.00   26
  2  ω     68.00  95.00   1.00   55.50    --   26.03  57.00 150.00   27
  3  ω      8.00  88.00   1.00   55.50    --   26.03  38.00 -90.00   80
  4  ω    -36.00  -9.00   1.00   55.50    --   26.03 132.00 -97.62   27
  5  ω      8.00  34.00   1.00   55.50    --   26.03  77.00   0.00   26
  6  ω     39.00 102.00   1.00   55.50    --   26.03-178.00  30.00   63
  7  ω      1.00  40.00   1.00   55.50    --   26.03  77.00-180.00   39
  8  ω      2.00  85.00   1.00   55.50    --   26.03  38.00 150.00   83
  9  ω    -43.00  39.00   1.00   55.50    --   26.03 -57.00   0.00   82
 10  ω      4.00  19.00   1.00   55.50    --   26.03  38.00   0.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0501952000
_diffrn_orient_matrix_UB_12      -0.0174861000
_diffrn_orient_matrix_UB_13      -0.0498117000
_diffrn_orient_matrix_UB_21      -0.0195788000
_diffrn_orient_matrix_UB_22      -0.0593169000
_diffrn_orient_matrix_UB_23      0.0173651000
_diffrn_orient_matrix_UB_31      -0.0407875000
_diffrn_orient_matrix_UB_32      0.0230327000
_diffrn_orient_matrix_UB_33      0.0349748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15538
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.217
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       irregular
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0420
_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)+(0.0293P)²+0.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             8435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01730g2.cif
_cod_data_source_block           '[1x2THF]2'
_cod_depositor_comments
'Adding full bibliography for 7716503--7716512.cif.'
_cod_database_code               7716504
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H24F6O2Se2
_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_max   0.745
_shelx_estimated_absorpt_t_min   0.493
_diffrn_oxdiff_digest_frames
;
0163fff5a67f90c71f639ae9ea9a5b9a8000503448d
;
_diffrn_oxdiff_digest_hkl
;
015d6567fbafd0881b047c9c212bb063126d7f
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_olex2_date_sample_data_collection 2022-05-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.562
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 0.23374(2) 0.26922(2) 0.33534(2) 0.01757(7) Uani 1 1 d . . . . .
Se2 Se 0.68007(2) 0.40163(2) 0.49023(2) 0.02050(7) Uani 1 1 d . . . . .
F1 F 0.05900(16) 0.03977(15) 0.28646(18) 0.0401(5) Uani 1 1 d . . . . .
F2 F 0.1197(2) 0.11018(15) 0.47338(19) 0.0609(7) Uani 1 1 d . . . . .
F3 F 0.23982(16) 0.02913(14) 0.37327(17) 0.0370(4) Uani 1 1 d . . . . .
F4 F 0.50761(15) 0.17213(14) 0.41420(16) 0.0306(4) Uani 1 1 d . . . . .
F5 F 0.51001(18) 0.25307(15) 0.59490(17) 0.0430(5) Uani 1 1 d . . . . .
F6 F 0.65809(17) 0.16605(15) 0.55205(18) 0.0427(5) Uani 1 1 d . . . . .
C1 C 0.3182(2) 0.1294(2) -0.0206(2) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.4505(2) 0.14150(19) -0.0329(2) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.5501(2) 0.19180(19) 0.0622(2) 0.0143(5) Uani 1 1 d . . . . .
H3 H 0.531440 0.221638 0.137213 0.017 Uiso 1 1 calc R . . . .
C4 C 0.6770(2) 0.1994(2) 0.0499(2) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.7820(2) 0.2514(2) 0.1475(2) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.9046(2) 0.2527(2) 0.1317(2) 0.0200(5) Uani 1 1 d . . . . .
H6 H 0.972880 0.285109 0.196743 0.024 Uiso 1 1 calc R . . . .
C7 C 0.9305(2) 0.2060(2) 0.0190(2) 0.0210(5) Uani 1 1 d . . . . .
H7 H 1.015807 0.207829 0.009667 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8344(2) 0.1588(2) -0.0755(2) 0.0197(5) Uani 1 1 d . . . . .
H8 H 0.853696 0.128870 -0.150191 0.024 Uiso 1 1 calc R . . . .
C9 C 0.7043(2) 0.1535(2) -0.0639(2) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.6046(2) 0.1049(2) -0.1596(2) 0.0166(5) Uani 1 1 d . . . . .
H10 H 0.623108 0.076087 -0.234964 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4780(2) 0.0977(2) -0.1468(2) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.3749(2) 0.0456(2) -0.2444(2) 0.0186(5) Uani 1 1 d . . . . .
H12 H 0.392656 0.017838 -0.320441 0.022 Uiso 1 1 calc R . . . .
C13 C 0.2520(2) 0.0354(2) -0.2291(2) 0.0198(5) Uani 1 1 d . . . . .
H13 H 0.184659 0.000057 -0.294296 0.024 Uiso 1 1 calc R . . . .
C14 C 0.2237(2) 0.0772(2) -0.1165(2) 0.0182(5) Uani 1 1 d . . . . .
H14 H 0.137291 0.068834 -0.107341 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2884(2) 0.1715(2) 0.0936(2) 0.0171(5) Uani 1 1 d . . . . .
C16 C 0.2656(2) 0.2067(2) 0.1894(2) 0.0181(5) Uani 1 1 d . . . . .
C17 C 0.1596(3) 0.1023(2) 0.3701(3) 0.0256(6) Uani 1 1 d . . . . .
C18 C 0.7558(2) 0.2997(2) 0.2609(2) 0.0183(5) Uani 1 1 d . . . . .
C19 C 0.7262(2) 0.3386(2) 0.3520(2) 0.0200(5) Uani 1 1 d . . . . .
C20 C 0.5828(3) 0.2370(2) 0.5129(3) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.83122(17) 0.62643(16) 0.43211(17) 0.0231(4) Uani 1 1 d . . . . .
C25 C 0.9655(3) 0.6439(3) 0.4372(3) 0.0336(7) Uani 1 1 d . . . . .
H25A H 0.986854 0.562591 0.421964 0.040 Uiso 1 1 calc R . . . .
H25B H 1.011623 0.687100 0.517025 0.040 Uiso 1 1 calc R . . . .
C26 C 1.0024(3) 0.7207(3) 0.3436(4) 0.0472(10) Uani 1 1 d . . . . .
H26A H 1.011061 0.810246 0.370636 0.057 Uiso 1 1 calc R . . . .
H26B H 1.082612 0.709044 0.318884 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8918(4) 0.6681(3) 0.2471(3) 0.0496(10) Uani 1 1 d . . . . .
H27A H 0.898759 0.588810 0.203192 0.059 Uiso 1 1 calc R . . . .
H27B H 0.883538 0.727159 0.190098 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7796(3) 0.6475(3) 0.3143(3) 0.0418(8) Uani 1 1 d . . . . .
H28A H 0.743882 0.721450 0.320362 0.050 Uiso 1 1 calc R . . . .
H28B H 0.711576 0.574408 0.272973 0.050 Uiso 1 1 calc R . . . .
O1 O 0.32905(17) 0.50226(15) 0.25047(17) 0.0235(4) Uani 1 1 d . . . . .
C21 C 0.4208(3) 0.5157(3) 0.1715(3) 0.0336(7) Uani 1 1 d . . . . .
H21A H 0.473007 0.454571 0.180528 0.040 Uiso 1 1 calc R . . . .
H21B H 0.478031 0.600421 0.189491 0.040 Uiso 1 1 calc R . . . .
C22 C 0.3452(3) 0.4928(3) 0.0447(3) 0.0354(8) Uani 1 1 d . . . . .
H22A H 0.344117 0.409680 0.002725 0.043 Uiso 1 1 calc R . . . .
H22B H 0.382196 0.556903 -0.001862 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2105(3) 0.5008(2) 0.0626(3) 0.0305(6) Uani 1 1 d . . . . .
H23A H 0.180048 0.559316 0.014136 0.037 Uiso 1 1 calc R . . . .
H23B H 0.149669 0.418059 0.040886 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2264(3) 0.5480(2) 0.1946(3) 0.0248(6) Uani 1 1 d . . . . .
H24A H 0.247717 0.640037 0.209730 0.030 Uiso 1 1 calc R . . . .
H24B H 0.147185 0.515836 0.225535 0.030 Uiso 1 1 calc R . . . .
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'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1244
0 0 -1 0.1244
-3 -5 2 0.0553
3 5 -2 0.0553
5 -5 -4 0.1297
-5 5 4 0.1297
5 -4 3 0.0566
-5 4 -3 0.0566
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
C16 Se1 C17 92.69(11) . . ?
C16 Se1 O2 177.03(8) . 2_666 ?
C16 Se1 O1 80.85(8) . . ?
C17 Se1 O2 87.60(8) . 2_666 ?
C17 Se1 O1 172.28(10) . . ?
O1 Se1 O2 98.64(5) . 2_666 ?
C19 Se2 C20 92.97(11) . . ?
C19 Se2 O2 79.98(8) . . ?
C19 Se2 O1 164.97(9) . 2_666 ?
C20 Se2 O2 172.93(9) . . ?
C20 Se2 O1 88.33(9) . 2_666 ?
O2 Se2 O1 98.34(5) . 2_666 ?
C14 C1 C2 119.9(2) . . ?
C14 C1 C15 120.9(2) . . ?
C15 C1 C2 119.2(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 C11 119.6(2) . . ?
C11 C2 C1 118.2(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.5(2) . . ?
C3 C4 C9 118.9(2) . . ?
C9 C4 C5 118.6(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C18 120.8(2) . . ?
C18 C5 C4 119.0(2) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.7(2) . . ?
C10 C9 C4 119.5(2) . . ?
C10 C9 C8 121.7(2) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C2 C11 C12 119.3(2) . . ?
C10 C11 C2 119.2(2) . . ?
C10 C11 C12 121.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C1 C14 C13 121.4(2) . . ?
C1 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C1 178.9(3) . . ?
C15 C16 Se1 177.0(2) . . ?
F1 C17 Se1 112.02(19) . . ?
F2 C17 Se1 110.46(17) . . ?
F2 C17 F1 107.4(2) . . ?
F2 C17 F3 108.0(2) . . ?
F3 C17 Se1 113.64(17) . . ?
F3 C17 F1 104.9(2) . . ?
C19 C18 C5 175.9(3) . . ?
C18 C19 Se2 178.6(2) . . ?
F4 C20 Se2 113.33(18) . . ?
F4 C20 F5 108.1(2) . . ?
F4 C20 F6 106.7(2) . . ?
F5 C20 Se2 108.59(17) . . ?
F5 C20 F6 107.4(2) . . ?
F6 C20 Se2 112.48(18) . . ?
C25 O2 Se2 120.55(14) . . ?
C25 O2 C28 106.9(2) . . ?
C28 O2 Se2 110.45(16) . . ?
O2 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
O2 C25 C26 107.1(3) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 111.7 . . ?
C25 C26 H26B 111.7 . . ?
H26A C26 H26B 109.4 . . ?
C27 C26 C25 100.5(3) . . ?
C27 C26 H26A 111.7 . . ?
C27 C26 H26B 111.7 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C26 C27 C28 103.0(3) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
O2 C28 C27 105.5(3) . . ?
O2 C28 H28A 110.6 . . ?
O2 C28 H28B 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C21 O1 Se1 122.62(14) . . ?
C21 O1 C24 105.0(2) . . ?
C24 O1 Se1 111.27(14) . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
O1 C21 C22 106.7(2) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.1(2) . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 C22 103.7(3) . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
O1 C24 C23 105.4(2) . . ?
O1 C24 H24A 110.7 . . ?
O1 C24 H24B 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
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 C16 1.844(3) . ?
Se1 C17 1.969(3) . ?
Se1 O2 3.0215(18) 2_666 ?
Se1 O1 2.9084(17) . ?
Se2 C19 1.838(3) . ?
Se2 C20 1.972(3) . ?
Se2 O2 2.8817(17) . ?
Se2 O1 3.0602(19) 2_666 ?
F1 C17 1.348(3) . ?
F2 C17 1.317(3) . ?
F3 C17 1.327(3) . ?
F4 C20 1.326(3) . ?
F5 C20 1.334(3) . ?
F6 C20 1.335(3) . ?
C1 C2 1.451(3) . ?
C1 C14 1.369(4) . ?
C1 C15 1.444(3) . ?
C2 C3 1.392(3) . ?
C2 C11 1.434(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.447(4) . ?
C4 C9 1.440(3) . ?
C5 C6 1.375(3) . ?
C5 C18 1.439(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(3) . ?
C9 C10 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.435(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.200(3) . ?
C18 C19 1.198(3) . ?
O2 C25 1.429(3) . ?
O2 C28 1.456(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.478(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1 C21 1.437(3) . ?
O1 C24 1.437(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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
Se1 O1 C21 C22 94.1(2) . . . . ?
Se1 O1 C24 C23 -94.61(18) . . . . ?
Se2 O2 C25 C26 148.20(19) . . . . ?
Se2 O2 C28 C27 -128.4(2) . . . . ?
C1 C2 C3 C4 178.0(2) . . . . ?
C1 C2 C11 C10 -178.0(2) . . . . ?
C1 C2 C11 C12 0.9(3) . . . . ?
C2 C1 C14 C13 -0.7(3) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C9 -0.2(3) . . . . ?
C2 C11 C12 C13 -1.2(3) . . . . ?
C3 C2 C11 C10 0.9(3) . . . . ?
C3 C2 C11 C12 179.8(2) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
C3 C4 C5 C18 -1.4(3) . . . . ?
C3 C4 C9 C8 -178.6(2) . . . . ?
C3 C4 C9 C10 1.2(3) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C9 C10 C11 -1.1(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C5 C4 C9 C10 -179.0(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C11 178.6(2) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
C9 C4 C5 C18 178.80(19) . . . . ?
C9 C10 C11 C2 0.1(3) . . . . ?
C9 C10 C11 C12 -178.8(2) . . . . ?
C10 C11 C12 C13 177.7(2) . . . . ?
C11 C2 C3 C4 -0.8(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C1 0.4(4) . . . . ?
C14 C1 C2 C3 -178.8(2) . . . . ?
C14 C1 C2 C11 0.0(3) . . . . ?
C15 C1 C2 C3 0.4(3) . . . . ?
C15 C1 C2 C11 179.3(2) . . . . ?
C15 C1 C14 C13 -179.9(2) . . . . ?
C18 C5 C6 C7 -179.3(2) . . . . ?
O2 C25 C26 C27 -38.4(3) . . . . ?
C25 O2 C28 C27 4.5(3) . . . . ?
C25 C26 C27 C28 39.5(3) . . . . ?
C26 C27 C28 O2 -28.3(3) . . . . ?
C28 O2 C25 C26 21.1(3) . . . . ?
O1 C21 C22 C23 14.7(3) . . . . ?
C21 O1 C24 C23 40.1(3) . . . . ?
C21 C22 C23 C24 9.0(3) . . . . ?
C22 C23 C24 O1 -29.8(3) . . . . ?
C24 O1 C21 C22 -34.0(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0026 0.0053 0.9979 -0.0497 0.0171 0.0351
0.0026 -0.0053 -0.9979 0.0497 -0.0171 -0.0351
-3.0137 -4.9677 2.0214 0.1375 0.3888 0.0792
3.0137 4.9677 -2.0214 -0.1375 -0.3888 -0.0792
4.9914 -5.0328 -3.9615 0.0348 0.1320 -0.4581
-4.9914 5.0328 3.9615 -0.0348 -0.1320 0.4581
4.9759 -3.9977 3.0181 -0.3302 0.1921 -0.1895
-4.9759 3.9977 -3.0181 0.3302 -0.1921 0.1895
