#------------------------------------------------------------------------------
#$Date: 2023-05-06 12:46:15 +0200 (Sat, 06 May 2023) $
#$Revision: 283585 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022724.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022724
loop_
_publ_author_name
'Parkin, Sean'
'Cunningham, Jeremy'
'Rawls, Brian'
'Bender, John E.'
'Staples, Richard J.'
'Biros, Shannon M.'
_publ_section_title
;
A mixed phosphine sulfide/selenide structure as an instructional example
for how to evaluate the quality of a model.
;
_journal_coeditor_code DJ2064
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 246
_journal_page_last 253
_journal_paper_doi 10.1107/S2056989023002700
_journal_volume 79
_journal_year 2023
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_moiety 'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_sum 'C26 H22 P2 S1.13 Se0.87'
_chemical_formula_weight 501.46
_chemical_name_systematic
;
1,2-(Ethene-1,2-diyl)bis(diphenylphoshpine sulfide/selenide)
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/2
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.2833(2)
_cell_length_b 13.1643(2)
_cell_length_c 14.2478(2)
_cell_measurement_reflns_used 9858
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 72.049
_cell_measurement_theta_min 3.102
_cell_volume 2303.88(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
APEX2 (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009; Bourhis et al.,
2015),
Mercury (Macrae et al., 2020),
ShelXle (H\"ubschle et al., 2011),
CrystalExplorer (Spackman et al., 2021),
CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0263
_diffrn_reflns_av_unetI/netI 0.0194
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 24246
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 72.042
_diffrn_reflns_theta_min 4.573
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 4.320
_exptl_absorpt_correction_T_max 0.754
_exptl_absorpt_correction_T_min 0.587
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.446
_exptl_crystal_description block
_exptl_crystal_F_000 1023
_exptl_crystal_size_max 0.488
_exptl_crystal_size_mid 0.448
_exptl_crystal_size_min 0.340
_refine_diff_density_max 0.254
_refine_diff_density_min -0.232
_refine_ls_abs_structure_details
;
Flack x determined using 1619 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack 0.018(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.100
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 279
_refine_ls_number_reflns 4187
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.100
_refine_ls_R_factor_all 0.0211
_refine_ls_R_factor_gt 0.0209
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0533
_refine_ls_wR_factor_ref 0.0534
_reflns_number_gt 4155
_reflns_number_total 4187
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file dj2064sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022724.cif.'
_cod_database_code 2022724
_cod_database_fobs_code 2022724
_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 0.227
_shelx_estimated_absorpt_t_max 0.321
_shelx_hkl_file
;
-1 0 0 0.10 0.20
1 0 0 0.00 0.20
1 0 0 0.20 0.20
-1 0 0 0.20 0.20
2 0 0 1668.73 63.19
2 0 0 1743.83 74.49
-2 0 0 1757.82 74.39
-2 0 0 1789.62 74.39
2 0 0 1739.13 74.49
3 0 0 0.50 0.50
3 0 0 3.20 0.90
-3 0 0 0.50 0.60
-3 0 0 0.20 0.50
4 0 0 867.81 34.70
-4 0 0 856.61 38.10
4 0 0 903.11 32.30
4 0 0 872.61 32.50
-4 0 0 883.01 38.10
5 0 0 2.10 0.60
5 0 0 0.70 0.40
-5 0 0 2.50 0.70
-5 0 0 1.60 0.60
5 0 0 0.70 0.70
-5 0 0 1.50 0.40
6 0 0 1355.86 48.70
-6 0 0 1404.66 60.79
6 0 0 1414.26 51.89
-6 0 0 1418.06 54.49
-8 0 0 769.42 29.60
8 0 0 699.43 27.40
8 0 0 741.03 29.10
-9 0 0 1.20 0.80
9 0 0 -0.10 1.20
9 0 0 0.50 1.20
10 0 0 157.38 8.30
10 0 0 141.09 8.20
10 0 0 146.09 6.90
11 0 0 1.30 0.80
11 0 0 1.40 1.50
11 0 0 1.00 1.40
12 0 0 430.96 17.90
12 0 0 431.96 16.30
13 0 0 -0.40 0.90
13 0 0 0.20 0.60
14 0 0 109.59 4.20
0 1 0 0.50 0.30
0 1 0 -0.10 0.20
0 1 0 0.20 0.20
0 1 0 0.30 0.30
0 -1 0 0.00 0.30
0 1 0 0.00 0.30
0 -1 0 -0.30 0.20
0 1 0 -0.10 0.20
1 1 0 57.69 2.80
-1 -1 0 52.89 2.50
1 1 0 54.69 2.80
-1 -1 0 55.29 2.60
1 1 0 52.59 2.70
-1 -1 0 52.89 2.80
1 1 0 52.89 2.30
1 1 0 61.49 2.20
-1 -1 0 49.30 2.70
1 1 0 51.89 2.50
-1 1 0 55.49 2.50
-1 1 0 53.89 2.50
-1 -1 0 51.79 2.20
1 -1 0 51.49 2.50
-2 -1 0 1270.77 54.89
2 1 0 1201.48 46.40
-2 -1 0 1280.67 54.89
2 -1 0 1191.28 46.40
-2 1 0 1316.47 54.69
2 -1 0 1332.07 50.19
2 1 0 1258.37 54.79
-2 -1 0 1345.57 51.79
-2 1 0 1311.17 54.59
-2 -1 0 1285.87 55.59
2 1 0 1235.18 54.79
-2 -1 0 1295.07 54.89
-2 -1 0 1248.48 49.40
-3 -1 0 4793.02 198.58
-3 1 0 4776.72 197.48
-3 -1 0 4382.26 178.88
3 -1 0 4746.53 181.28
3 1 0 4416.26 197.48
3 -1 0 4513.35 167.98
-3 1 0 4547.45 197.38
3 1 0 4294.37 165.08
-3 -1 0 4557.84 198.38
3 -1 0 4699.03 164.98
3 1 0 4653.03 167.98
-3 -1 0 4730.03 199.68
-3 -1 0 4728.33 198.78
4 -1 0 3744.33 132.49
4 -1 0 3750.52 142.79
-4 -1 0 3630.24 156.28
4 1 0 3644.04 132.49
-4 -1 0 3659.53 141.09
4 1 0 3489.05 155.88
4 1 0 3445.16 131.29
-4 1 0 3639.44 156.98
4 -1 0 3720.53 131.29
-4 -1 0 3540.85 156.28
-4 -1 0 3847.11 158.38
-4 -1 0 3619.74 156.28
-4 1 0 3708.93 156.48
-4 -1 0 3633.94 158.18
5 1 0 1750.62 63.69
-5 1 0 1745.43 74.79
5 -1 0 1662.03 63.59
5 1 0 1774.22 63.59
-5 -1 0 1706.73 75.39
-5 -1 0 1782.32 67.69
-5 -1 0 1694.93 75.29
5 -1 0 1803.22 63.69
5 -1 0 1789.92 63.59
-5 1 0 1736.03 74.79
5 -1 0 1729.63 68.69
-5 -1 0 1702.53 75.49
6 1 0 3.10 1.20
6 -1 0 6.20 1.40
6 1 0 6.50 1.40
6 -1 0 3.00 1.10
-6 1 0 3.70 0.80
-6 -1 0 3.50 1.10
6 -1 0 3.90 1.10
7 1 0 8.50 1.80
-7 -1 0 7.00 1.10
-7 1 0 7.00 0.80
7 -1 0 5.70 1.40
-7 -1 0 7.60 1.50
-7 1 0 9.10 1.20
7 1 0 8.30 1.70
7 -1 0 8.40 1.60
8 1 0 4.10 1.50
8 1 0 4.80 1.60
-8 1 0 8.40 1.10
8 -1 0 6.30 1.70
8 -1 0 7.50 1.90
9 -1 0 8.30 2.10
9 1 0 8.50 2.20
-9 1 0 7.30 1.20
9 -1 0 7.00 1.90
9 1 0 8.30 2.10
10 1 0 2.00 1.50
10 -1 0 2.80 1.50
10 -1 0 2.10 1.60
10 1 0 1.70 1.00
10 1 0 2.60 1.60
10 -1 0 2.60 1.00
-10 1 0 2.30 1.00
11 -1 0 9.90 2.20
11 1 0 7.30 1.50
11 1 0 5.70 2.00
11 -1 0 6.00 1.40
11 -1 0 6.50 2.10
11 1 0 8.10 2.20
12 -1 0 10.40 1.40
12 1 0 10.80 2.70
12 1 0 7.60 1.70
12 -1 0 8.90 2.30
13 -1 0 21.10 1.60
13 1 0 22.20 3.00
13 -1 0 20.90 2.60
13 1 0 22.40 2.10
14 1 0 53.49 2.60
0 2 0 839.62 36.30
0 2 0 848.52 36.60
0 -2 0 807.72 36.30
0 -2 0 858.81 36.20
0 -2 0 825.82 33.10
0 2 0 828.72 30.80
0 2 0 829.62 36.30
0 2 0 841.02 34.20
0 -2 0 850.41 34.10
0 -2 0 826.92 34.10
-1 2 0 1580.04 62.69
1 -2 0 1503.35 66.39
1 2 0 1499.15 56.49
-1 2 0 1580.94 66.49
1 2 0 1590.94 60.69
1 -2 0 1560.74 66.39
-1 -2 0 1589.04 67.49
1 2 0 1583.54 67.49
-1 2 0 1567.14 56.59
-1 -2 0 1505.95 66.79
-1 -2 0 1510.45 62.99
-1 -2 0 1573.14 66.69
-1 2 0 1593.94 66.49
1 -2 0 1566.44 60.99
1 2 0 1434.36 62.99
-1 -2 0 1594.14 60.79
-1 2 0 1552.04 62.89
1 2 0 1514.65 66.69
-2 -2 0 595.54 23.70
2 2 0 573.44 26.60
2 2 0 623.34 24.90
2 2 0 581.14 22.40
-2 -2 0 617.24 25.10
-2 2 0 619.74 26.20
-2 -2 0 613.64 26.60
-2 2 0 613.64 26.10
2 2 0 580.04 26.50
-2 -2 0 612.44 26.60
2 -2 0 612.64 24.30
-2 -2 0 590.84 26.60
2 2 0 602.44 26.30
-2 2 0 611.54 22.40
3 -2 0 101.49 4.80
3 2 0 94.59 5.20
3 2 0 93.09 4.60
-3 2 0 101.49 4.60
3 -2 0 98.59 4.40
-3 -2 0 105.69 5.40
3 2 0 96.79 4.30
-3 2 0 101.69 4.80
-3 -2 0 96.29 5.30
-3 -2 0 97.39 4.90
-3 -2 0 103.79 5.00
4 -2 0 68.09 3.80
-4 2 0 69.09 3.50
4 2 0 78.39 3.40
-4 -2 0 76.59 3.90
4 -2 0 72.69 3.70
-4 -2 0 73.69 4.30
4 2 0 68.99 3.80
-4 2 0 70.39 3.60
4 2 0 71.89 4.00
4 -2 0 69.39 3.80
-4 -2 0 71.09 4.30
-4 -2 0 74.99 3.90
5 2 0 51.29 3.00
-5 2 0 52.79 2.80
5 -2 0 52.89 3.30
-5 2 0 52.69 2.90
5 -2 0 56.29 3.30
-5 -2 0 48.40 3.60
-5 -2 0 53.29 3.20
5 2 0 56.89 3.50
5 -2 0 52.49 3.20
-6 2 0 448.66 19.80
6 2 0 439.76 17.20
6 2 0 435.06 16.80
6 -2 0 440.26 16.80
6 -2 0 476.05 17.90
6 -2 0 452.95 17.90
-6 -2 0 449.36 20.90
6 2 0 436.96 18.00
6 -2 0 444.16 18.90
-7 2 0 70.49 3.90
-7 2 0 71.29 3.10
7 -2 0 67.09 4.20
-7 -2 0 65.69 4.80
7 -2 0 78.79 4.50
7 2 0 70.99 4.60
7 -2 0 75.09 4.50
7 2 0 70.19 4.60
8 -2 0 77.29 4.90
8 2 0 82.49 5.20
-8 2 0 77.39 3.80
8 2 0 82.39 5.30
8 -2 0 78.19 5.10
-9 2 0 8.20 1.20
9 -2 0 10.40 2.30
9 -2 0 8.30 2.10
9 2 0 9.10 2.30
9 2 0 6.80 1.90
-10 2 0 21.50 2.10
10 -2 0 18.60 2.60
10 -2 0 24.30 2.90
10 2 0 20.10 2.30
10 2 0 22.80 3.20
10 -2 0 19.60 1.80
10 2 0 22.90 3.20
11 2 0 55.69 3.80
11 2 0 58.09 4.80
11 2 0 53.89 4.80
11 -2 0 54.99 3.20
11 -2 0 59.99 4.90
11 -2 0 52.09 4.60
12 2 0 9.90 1.90
12 -2 0 10.90 1.30
12 -2 0 10.00 2.10
12 2 0 10.40 2.10
13 -2 0 1.80 0.50
13 -2 0 2.30 1.50
13 2 0 2.30 1.70
13 2 0 1.30 0.80
14 2 0 4.90 1.00
0 3 0 -1.00 0.50
0 3 0 -1.30 0.60
0 -3 0 -0.90 0.80
0 -3 0 0.30 0.90
0 -3 0 -1.00 0.40
0 3 0 1.20 1.00
0 3 0 -1.10 0.70
0 -3 0 2.10 1.10
0 3 0 0.70 0.80
0 -3 0 -1.00 0.50
-1 3 0 811.02 34.30
-1 -3 0 762.42 34.50
1 -3 0 776.32 34.00
-1 3 0 783.12 34.20
1 3 0 788.82 29.10
-1 -3 0 787.12 32.40
-1 3 0 784.32 34.20
1 -3 0 777.62 31.50
-1 -3 0 806.82 31.20
-1 -3 0 801.12 34.50
1 3 0 791.02 34.50
1 3 0 748.33 32.40
-1 3 0 763.82 29.10
-1 3 0 810.02 34.20
1 3 0 779.72 34.50
1 3 0 770.32 34.50
-2 3 0 1540.65 56.49
2 -3 0 1529.15 55.79
-2 -3 0 1526.25 63.09
-2 -3 0 1511.55 67.29
2 -3 0 1482.75 65.79
-2 -3 0 1581.64 60.49
-2 3 0 1569.24 66.29
2 3 0 1564.14 66.89
-2 -3 0 1510.85 66.89
-2 -3 0 1620.44 66.89
2 3 0 1499.45 62.99
-2 3 0 1592.14 66.39
2 -3 0 1583.14 61.09
2 3 0 1530.15 56.49
2 3 0 1493.05 67.09
2 3 0 1515.65 66.89
-3 -3 0 563.54 25.00
-3 -3 0 566.84 25.20
3 3 0 569.94 21.10
3 3 0 547.65 25.20
3 3 0 553.44 21.20
-3 -3 0 532.85 25.20
3 -3 0 508.45 21.30
-3 -3 0 578.44 23.70
-3 3 0 558.04 21.10
3 -3 0 556.34 20.90
3 -3 0 588.64 23.00
-3 3 0 564.24 24.60
-3 3 0 568.44 24.40
4 3 0 126.29 5.80
4 3 0 129.09 6.20
-4 3 0 133.99 5.90
4 -3 0 139.99 6.00
4 3 0 140.79 5.90
-4 3 0 133.59 6.40
4 -3 0 124.29 6.30
-4 -3 0 141.19 7.30
-4 -3 0 136.29 6.80
4 -3 0 144.79 6.70
-4 3 0 135.99 6.60
-4 -3 0 127.49 6.70
5 -3 0 360.96 15.10
-5 -3 0 361.36 17.20
-5 3 0 364.56 16.50
5 3 0 350.96 14.90
5 -3 0 389.16 16.10
-5 3 0 361.46 14.60
-5 -3 0 367.96 17.60
5 3 0 371.16 14.20
5 -3 0 382.26 14.80
-5 3 0 382.66 16.50
6 3 0 50.89 3.20
-6 3 0 48.50 2.80
6 -3 0 47.50 3.50
6 -3 0 48.70 3.30
6 -3 0 47.60 3.40
-6 -3 0 51.29 3.90
6 -3 0 46.40 3.20
6 3 0 46.30 3.50
6 3 0 50.49 3.60
7 3 0 734.23 28.40
7 3 0 729.43 27.00
7 -3 0 753.22 28.40
7 -3 0 697.93 26.40
7 3 0 666.53 24.80
7 -3 0 747.93 28.20
8 -3 0 119.99 6.30
8 3 0 116.39 5.90
8 -3 0 110.19 6.40
8 3 0 110.29 6.50
-8 3 0 112.79 5.30
8 3 0 114.39 6.70
8 -3 0 116.69 6.50
9 3 0 352.06 15.20
-9 3 0 367.56 14.90
9 3 0 351.66 13.80
9 -3 0 366.06 15.00
9 -3 0 352.96 15.80
9 3 0 343.47 15.80
10 -3 0 190.68 9.50
10 3 0 193.08 8.90
10 -3 0 176.18 7.60
-10 3 0 189.08 8.60
10 -3 0 186.18 9.90
10 3 0 200.78 9.80
10 3 0 188.08 10.00
11 3 0 1.20 1.50
11 -3 0 0.20 0.70
11 3 0 2.00 1.60
11 -3 0 3.00 1.40
11 3 0 0.30 1.10
11 -3 0 -0.10 1.40
12 -3 0 62.49 3.00
12 3 0 61.69 4.00
12 3 0 62.49 5.00
13 -3 0 24.70 2.80
-13 -3 0 22.00 3.10
13 3 0 25.60 2.30
14 3 0 1.70 0.70
0 4 0 1630.94 69.39
0 -4 0 1621.54 64.99
0 4 0 1622.54 69.39
0 -4 0 1556.14 69.09
0 4 0 1577.74 58.79
0 -4 0 1592.54 64.99
0 -4 0 1653.43 63.39
0 4 0 1528.65 69.79
1 4 0 167.78 8.40
1 -4 0 172.18 7.60
1 4 0 164.38 8.30
-1 4 0 165.38 8.10
-1 4 0 166.08 7.60
-1 -4 0 162.08 7.30
-1 -4 0 166.48 7.50
1 4 0 158.88 6.90
-1 -4 0 168.68 7.70
-1 -4 0 161.28 8.20
1 -4 0 151.58 7.00
-1 4 0 158.68 8.10
-1 -4 0 159.78 7.50
1 -4 0 149.88 7.70
-1 4 0 168.58 7.00
-2 -4 0 507.45 22.20
-2 4 0 480.75 21.80
2 4 0 489.65 18.50
2 -4 0 490.15 20.20
2 -4 0 452.55 18.70
2 4 0 475.55 17.70
-2 -4 0 473.45 21.70
-2 -4 0 485.55 20.70
-2 4 0 486.05 18.60
2 4 0 453.45 22.10
-2 4 0 492.65 21.20
2 4 0 473.45 22.20
-2 4 0 488.55 21.70
-2 -4 0 494.85 19.70
-3 4 0 206.78 8.60
-3 4 0 203.68 9.90
3 4 0 189.88 9.20
-3 4 0 202.28 9.70
-3 -4 0 194.88 8.40
3 4 0 197.98 10.30
3 4 0 202.68 8.70
3 4 0 208.28 8.50
3 4 0 192.78 8.20
-3 -4 0 216.98 10.40
3 -4 0 212.48 9.50
-3 -4 0 211.58 9.60
3 -4 0 195.98 8.80
-3 -4 0 199.18 9.80
3 -4 0 207.98 8.40
4 -4 0 24.60 2.00
-4 -4 0 22.30 2.10
4 -4 0 19.40 2.10
4 4 0 23.20 1.90
4 -4 0 26.90 2.40
-4 4 0 21.90 2.00
4 4 0 21.70 2.00
-4 4 0 21.90 1.90
-4 -4 0 20.70 2.30
4 4 0 22.20 2.00
-4 4 0 23.40 1.80
-4 -4 0 22.40 2.20
-5 -4 0 1278.07 56.99
5 -4 0 1344.97 51.99
5 4 0 1257.97 45.10
-5 -4 0 1270.37 56.99
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-3 -4 -16 44.00 2.60
-3 -4 16 47.80 3.40
-4 -4 -16 35.00 2.20
-4 4 16 33.40 2.60
4 -4 16 31.40 2.20
-5 -4 -16 3.80 0.80
0 -5 16 120.89 5.90
0 5 -16 114.59 5.30
1 5 -16 90.69 4.10
1 -5 16 92.89 4.80
-1 5 16 84.79 4.50
-1 5 -16 75.59 4.20
-1 -5 16 89.29 4.80
-2 5 16 16.50 2.00
2 5 -16 17.00 1.50
-2 -5 -16 16.50 1.30
2 -5 16 18.80 2.00
-2 5 -16 12.50 1.60
3 -5 16 131.69 6.30
3 -5 16 161.88 6.20
-3 -5 -16 157.98 5.70
4 -5 16 21.40 1.60
-4 -5 -16 25.80 1.50
0 -6 16 8.20 1.30
0 6 -16 7.50 1.40
1 6 -16 0.90 0.70
1 -6 16 1.20 0.70
-1 6 -16 2.60 1.00
0 0 -17 0.50 0.60
0 0 17 -0.10 0.90
1 0 17 8.70 1.30
-1 0 -17 8.40 1.30
-1 0 17 9.60 1.70
-2 0 -17 19.90 1.80
-2 0 17 21.70 2.20
-3 0 -17 26.30 1.90
0 1 -17 5.30 1.10
0 -1 17 4.30 1.20
0 1 17 4.50 1.10
0 -1 -17 4.00 1.00
1 -1 17 16.60 1.70
-1 1 17 17.80 1.80
1 1 -17 23.50 1.40
-1 -1 -17 21.90 1.80
-1 -1 17 15.30 1.80
-1 1 -17 20.50 1.80
-2 1 17 31.00 2.60
-2 -1 -17 34.90 2.20
-2 1 -17 27.90 2.00
-2 -1 17 31.10 2.40
-3 -1 -17 21.80 1.70
-3 1 -17 29.40 1.90
0 2 -17 182.98 7.10
0 -2 17 193.78 8.10
-1 -2 -17 15.40 1.30
1 2 -17 14.70 1.30
-1 2 17 11.70 1.50
-1 -2 17 11.20 1.50
-1 2 -17 11.30 1.30
-2 -2 -17 220.38 8.00
-2 2 -17 225.08 8.40
-3 -2 -17 53.49 2.60
0 3 -17 2.10 0.80
1 3 -17 26.70 1.60
-1 3 -17 24.70 2.00
-2 -3 -17 138.59 5.00
-2 3 -17 138.49 5.70
0 4 -17 113.99 4.50
-1 4 -17 40.90 2.40
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 20359
_shelx_res_file
;
TITL 5 : space group P212121
5-SeS.res
created by SHELXL-2019/2 at 13:12:12 on 02-Feb-2023
CELL 1.54178 12.2833 13.1643 14.2478 90.000 90.000 90.000
ZERR 4 0.0002 0.0002 0.0002 0.000 0.000 0.000
LATT -1
SYMM 1/2-X, -Y, 1/2+Z
SYMM -X, 1/2+Y, 1/2-Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H P SE S
UNIT 104 88 8 3.49372 4.50628
TEMP -100.15
SIZE 0.34 0.448 0.488
L.S. 10
BOND $H
ACTA
LIST 4
REM Various structural parameters for manuscript:
MPLA C9 > C14
MPLA C21 > C26
REM
MPLA C9 > C14
MPLA C3 > C8
REM
MPLA C21 > C26
MPLA C15 > C20
REM
MPLA C1 P1 C9
MPLA C2 P2 C21
RTAB dist P1 Se1
RTAB dist P2 Se2
RTAB dist P1 S1
RTAB dist P2 S2
RTAB tors P1 C1 C2 P2
RTAB tors C9 P1 C1 C2
RTAB tors C1 C2 P1 C21
RTAB tors C9 P1 P2 C21
REM To get SU for centroid-centroid distance:
RTAB dist C9 C22
RTAB dist C10 C23
RTAB dist C11 C24
RTAB dist C12 C25
RTAB dist C13 C26
RTAB dist C14 C21
REM Instructions for potential hydrogen bonds
EQIV $1 x+1/2, -y+3/2, -z
HTAB C1 Se2_$1
HTAB C1 S2_$1
HTAB C8 Se1
HTAB C8 S1
HTAB C10 Se1
HTAB C10 S1
HTAB C20 Se2
HTAB C20 S2
HTAB C26 Se2
HTAB C26 S2
HTAB
CONF
FMAP 2
PLAN 5
EADP Se1 S1
EADP Se2 S2
WGHT 0.025900 0.643700
FVAR 0.42365 0.48737 0.38606
PART 1
SE1 4 0.560862 0.372815 0.126866 21.00000 0.03715 0.02613 =
0.03379 -0.00221 0.00906 0.00630
S1 5 0.554321 0.374788 0.137780 -21.00000 0.03715 0.02613 =
0.03379 -0.00221 0.00906 0.00630
PART 2
SE2 4 0.395530 0.818030 -0.041553 31.00000 0.03345 0.01676 =
0.03670 -0.00140 -0.00110 0.00429
S2 5 0.391717 0.805348 -0.040115 -31.00000 0.03345 0.01676 =
0.03670 -0.00140 -0.00110 0.00429
PART 0
P1 3 0.538476 0.526186 0.156793 11.00000 0.02005 0.02090 =
0.02484 0.00248 0.00225 0.00251
P2 3 0.445440 0.670069 -0.072090 11.00000 0.02037 0.02084 =
0.02196 0.00001 0.00017 0.00016
C1 1 0.603558 0.603310 0.068385 11.00000 0.01790 0.02966 =
0.02661 0.00058 0.00149 -0.00281
AFIX 43
H1 2 0.678166 0.615265 0.082046 11.00000 -1.20000
AFIX 0
C2 1 0.572591 0.647606 -0.011378 11.00000 0.01882 0.02702 =
0.02566 -0.00159 0.00154 -0.00178
AFIX 43
H2 2 0.632873 0.674300 -0.045092 11.00000 -1.20000
AFIX 0
C3 1 0.611834 0.566929 0.261412 11.00000 0.01994 0.02717 =
0.02377 0.00342 0.00205 0.00519
C4 1 0.641590 0.667437 0.274725 11.00000 0.04135 0.02882 =
0.03418 0.00674 -0.01104 0.00305
AFIX 43
H4 2 0.622485 0.717086 0.229226 11.00000 -1.20000
AFIX 0
C5 1 0.699266 0.695835 0.354386 11.00000 0.04610 0.03419 =
0.03966 0.00000 -0.01119 0.00206
AFIX 43
H5 2 0.719472 0.764842 0.363164 11.00000 -1.20000
AFIX 0
C6 1 0.727332 0.624147 0.420845 11.00000 0.02687 0.04996 =
0.02526 0.00149 -0.00393 0.00588
AFIX 43
H6 2 0.767453 0.643337 0.475021 11.00000 -1.20000
AFIX 0
C7 1 0.696675 0.524839 0.407853 11.00000 0.03032 0.04823 =
0.03176 0.01777 -0.00209 0.00776
AFIX 43
H7 2 0.715302 0.475575 0.453854 11.00000 -1.20000
AFIX 0
C8 1 0.639386 0.495338 0.329312 11.00000 0.02866 0.03160 =
0.03497 0.01191 0.00237 0.00383
AFIX 43
H8 2 0.618731 0.426310 0.321502 11.00000 -1.20000
AFIX 0
C9 1 0.399314 0.566679 0.172590 11.00000 0.01954 0.02402 =
0.02193 0.00043 0.00218 0.00032
C10 1 0.317680 0.494161 0.176141 11.00000 0.02755 0.02630 =
0.03116 -0.00045 0.00447 -0.00497
AFIX 43
H10 2 0.335274 0.424196 0.170070 11.00000 -1.20000
AFIX 0
C11 1 0.210341 0.523704 0.188551 11.00000 0.02367 0.04247 =
0.03930 -0.00194 0.00700 -0.00905
AFIX 43
H11 2 0.154201 0.474094 0.190052 11.00000 -1.20000
AFIX 0
C12 1 0.185136 0.625101 0.198708 11.00000 0.02059 0.05056 =
0.03454 -0.00174 0.00534 0.00645
AFIX 43
H12 2 0.111475 0.645133 0.207103 11.00000 -1.20000
AFIX 0
C13 1 0.266020 0.697739 0.196781 11.00000 0.02985 0.02993 =
0.03868 -0.00461 0.00237 0.00826
AFIX 43
H13 2 0.248108 0.767397 0.204846 11.00000 -1.20000
AFIX 0
C14 1 0.373514 0.669088 0.183067 11.00000 0.02557 0.02671 =
0.03288 -0.00140 0.00021 -0.00222
AFIX 43
H14 2 0.429257 0.719055 0.180830 11.00000 -1.20000
AFIX 0
C15 1 0.488338 0.656838 -0.194159 11.00000 0.01963 0.03229 =
0.02271 -0.00238 -0.00056 -0.00758
C16 1 0.558833 0.579112 -0.220958 11.00000 0.02552 0.04167 =
0.03185 -0.00846 -0.00006 -0.00132
AFIX 43
H16 2 0.587585 0.533907 -0.175276 11.00000 -1.20000
AFIX 0
C17 1 0.586774 0.568163 -0.314837 11.00000 0.02897 0.06403 =
0.04363 -0.02018 0.00728 -0.00325
AFIX 43
H17 2 0.635568 0.515905 -0.333409 11.00000 -1.20000
AFIX 0
C18 1 0.543773 0.633064 -0.381153 11.00000 0.03730 0.08049 =
0.02570 -0.00688 0.00696 -0.02345
AFIX 43
H18 2 0.561813 0.624394 -0.445494 11.00000 -1.20000
AFIX 0
C19 1 0.475452 0.709668 -0.354842 11.00000 0.04517 0.05802 =
0.02503 0.00840 -0.00216 -0.01770
AFIX 43
H19 2 0.447116 0.754619 -0.400929 11.00000 -1.20000
AFIX 0
C20 1 0.446956 0.722491 -0.261146 11.00000 0.03311 0.03236 =
0.03100 0.00247 -0.00359 -0.00653
AFIX 43
H20 2 0.399383 0.775975 -0.243210 11.00000 -1.20000
AFIX 0
C21 1 0.346056 0.569619 -0.057385 11.00000 0.02447 0.02558 =
0.02230 -0.00103 0.00152 -0.00306
C22 1 0.376906 0.467939 -0.061656 11.00000 0.03332 0.02707 =
0.03205 -0.00129 0.00620 0.00006
AFIX 43
H22 2 0.451777 0.450049 -0.064155 11.00000 -1.20000
AFIX 0
C23 1 0.297591 0.392962 -0.062236 11.00000 0.04963 0.02917 =
0.03475 -0.00359 0.00873 -0.00891
AFIX 43
H23 2 0.318227 0.323468 -0.064779 11.00000 -1.20000
AFIX 0
C24 1 0.189191 0.418839 -0.059142 11.00000 0.04575 0.04607 =
0.03749 -0.00640 0.00815 -0.02486
AFIX 43
H24 2 0.135332 0.367069 -0.060500 11.00000 -1.20000
AFIX 0
C25 1 0.157909 0.519709 -0.054065 11.00000 0.02540 0.06000 =
0.04482 -0.00656 0.00439 -0.01141
AFIX 43
H25 2 0.082874 0.536992 -0.051575 11.00000 -1.20000
AFIX 0
C26 1 0.236435 0.595595 -0.052620 11.00000 0.02547 0.03438 =
0.03268 -0.00325 0.00449 -0.00040
AFIX 43
H26 2 0.215389 0.664886 -0.048398 11.00000 -1.20000
AFIX 0
HKLF 4
REM 5 : space group P212121
REM wR2 = 0.0534, GooF = S = 1.100, Restrained GooF = 1.100 for all data
REM R1 = 0.0209 for 4155 Fo > 4sig(Fo) and 0.0211 for all 4187 data
REM 279 parameters refined using 0 restraints
END
WGHT 0.0259 0.6437
REM Instructions for potential hydrogen bonds
HTAB C1 Se2_$1
HTAB C1 S2_$1
HTAB C8 Se1
HTAB C8 S1
HTAB C10 Se1
HTAB C10 S1
HTAB C20 Se2
HTAB C20 S2
HTAB C26 Se2
HTAB C26 S2
REM Highest difference peak 0.254, deepest hole -0.232, 1-sigma level 0.040
Q1 1 0.5777 0.5491 0.2144 11.00000 0.05 0.25
Q2 1 0.5158 0.3866 0.0793 11.00000 0.05 0.24
Q3 1 0.3476 0.8038 -0.0864 11.00000 0.05 0.23
Q4 1 0.4728 0.6618 -0.1339 11.00000 0.05 0.22
Q5 1 0.5591 0.5762 0.1076 11.00000 0.05 0.20
;
_shelx_res_checksum 36030
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.5609(7) 0.3728(6) 0.1269(5) 0.0324(6) Uani d 0.487(3) A 1
S S1 0.5543(16) 0.3748(14) 0.1378(11) 0.0324(6) Uani d 0.513(3) A 1
Se Se2 0.3955(11) 0.8180(7) -0.0416(9) 0.0290(8) Uani d 0.386(3) B 2
S S2 0.3917(16) 0.8053(11) -0.0401(14) 0.0290(8) Uani d 0.614(3) B 2
P P1 0.53848(5) 0.52619(4) 0.15679(4) 0.02193(15) Uani d 1 . .
P P2 0.44544(5) 0.67007(4) -0.07209(4) 0.02106(15) Uani d 1 . .
C C1 0.6036(2) 0.60331(18) 0.06839(17) 0.0247(5) Uani d 1 . .
H H1 0.678166 0.615265 0.082046 0.030 Uiso calc 1 . .
C C2 0.5726(2) 0.64761(18) -0.01138(17) 0.0238(5) Uani d 1 . .
H H2 0.632873 0.674300 -0.045092 0.029 Uiso calc 1 . .
C C3 0.6118(2) 0.56693(18) 0.26141(17) 0.0236(5) Uani d 1 . .
C C4 0.6416(2) 0.6674(2) 0.2747(2) 0.0348(6) Uani d 1 . .
H H4 0.622485 0.717086 0.229226 0.042 Uiso calc 1 . .
C C5 0.6993(3) 0.6958(2) 0.3544(2) 0.0400(7) Uani d 1 . .
H H5 0.719472 0.764842 0.363164 0.048 Uiso calc 1 . .
C C6 0.7273(2) 0.6241(2) 0.42085(19) 0.0340(6) Uani d 1 . .
H H6 0.767453 0.643337 0.475021 0.041 Uiso calc 1 . .
C C7 0.6967(2) 0.5248(2) 0.4079(2) 0.0368(7) Uani d 1 . .
H H7 0.715302 0.475575 0.453854 0.044 Uiso calc 1 . .
C C8 0.6394(2) 0.4953(2) 0.3293(2) 0.0317(6) Uani d 1 . .
H H8 0.618731 0.426310 0.321502 0.038 Uiso calc 1 . .
C C9 0.3993(2) 0.56668(18) 0.17259(17) 0.0218(5) Uani d 1 . .
C C10 0.3177(2) 0.4942(2) 0.17614(18) 0.0283(6) Uani d 1 . .
H H10 0.335274 0.424196 0.170070 0.034 Uiso calc 1 . .
C C11 0.2103(2) 0.5237(2) 0.1886(2) 0.0351(6) Uani d 1 . .
H H11 0.154201 0.474094 0.190052 0.042 Uiso calc 1 . .
C C12 0.1851(2) 0.6251(2) 0.1987(2) 0.0352(6) Uani d 1 . .
H H12 0.111475 0.645133 0.207103 0.042 Uiso calc 1 . .
C C13 0.2660(2) 0.6977(2) 0.1968(2) 0.0328(6) Uani d 1 . .
H H13 0.248108 0.767397 0.204846 0.039 Uiso calc 1 . .
C C14 0.3735(2) 0.6691(2) 0.18307(18) 0.0284(6) Uani d 1 . .
H H14 0.429257 0.719055 0.180830 0.034 Uiso calc 1 . .
C C15 0.4883(2) 0.65684(19) -0.19416(17) 0.0249(5) Uani d 1 . .
C C16 0.5588(2) 0.5791(2) -0.22096(19) 0.0330(6) Uani d 1 . .
H H16 0.587585 0.533907 -0.175276 0.040 Uiso calc 1 . .
C C17 0.5868(2) 0.5682(3) -0.3148(2) 0.0455(8) Uani d 1 . .
H H17 0.635568 0.515905 -0.333409 0.055 Uiso calc 1 . .
C C18 0.5438(3) 0.6331(3) -0.3812(2) 0.0478(8) Uani d 1 . .
H H18 0.561813 0.624394 -0.445494 0.057 Uiso calc 1 . .
C C19 0.4755(3) 0.7097(3) -0.3548(2) 0.0427(8) Uani d 1 . .
H H19 0.447116 0.754619 -0.400929 0.051 Uiso calc 1 . .
C C20 0.4470(2) 0.7225(2) -0.26115(19) 0.0322(6) Uani d 1 . .
H H20 0.399383 0.775975 -0.243210 0.039 Uiso calc 1 . .
C C21 0.3461(2) 0.56962(18) -0.05739(17) 0.0241(5) Uani d 1 . .
C C22 0.3769(2) 0.46794(19) -0.06166(18) 0.0308(6) Uani d 1 . .
H H22 0.451777 0.450049 -0.064155 0.037 Uiso calc 1 . .
C C23 0.2976(3) 0.3930(2) -0.0622(2) 0.0379(7) Uani d 1 . .
H H23 0.318227 0.323468 -0.064779 0.045 Uiso calc 1 . .
C C24 0.1892(3) 0.4188(2) -0.0591(2) 0.0431(8) Uani d 1 . .
H H24 0.135332 0.367069 -0.060500 0.052 Uiso calc 1 . .
C C25 0.1579(2) 0.5197(3) -0.0541(2) 0.0434(7) Uani d 1 . .
H H25 0.082874 0.536992 -0.051575 0.052 Uiso calc 1 . .
C C26 0.2364(2) 0.5956(2) -0.05262(19) 0.0308(6) Uani d 1 . .
H H26 0.215389 0.664886 -0.048398 0.037 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se1 0.0372(10) 0.0261(4) 0.0338(16) 0.0063(5) 0.0091(10) -0.0022(9)
S1 0.0372(10) 0.0261(4) 0.0338(16) 0.0063(5) 0.0091(10) -0.0022(9)
Se2 0.0335(8) 0.017(2) 0.0367(4) 0.0043(14) -0.0011(5) -0.0014(14)
S2 0.0335(8) 0.017(2) 0.0367(4) 0.0043(14) -0.0011(5) -0.0014(14)
P1 0.0201(3) 0.0209(3) 0.0248(3) 0.0025(2) 0.0022(2) 0.0025(2)
P2 0.0204(3) 0.0208(3) 0.0220(3) 0.0002(3) 0.0002(2) 0.0000(2)
C1 0.0179(11) 0.0297(13) 0.0266(12) -0.0028(10) 0.0015(10) 0.0006(10)
C2 0.0188(12) 0.0270(12) 0.0257(12) -0.0018(9) 0.0015(9) -0.0016(9)
C3 0.0199(12) 0.0272(12) 0.0238(12) 0.0052(10) 0.0020(10) 0.0034(10)
C4 0.0413(16) 0.0288(13) 0.0342(14) 0.0031(12) -0.0110(12) 0.0067(11)
C5 0.0461(17) 0.0342(15) 0.0397(16) 0.0021(13) -0.0112(14) 0.0000(13)
C6 0.0269(13) 0.0500(16) 0.0253(13) 0.0059(13) -0.0039(11) 0.0015(12)
C7 0.0303(14) 0.0482(17) 0.0318(14) 0.0078(13) -0.0021(12) 0.0178(13)
C8 0.0287(14) 0.0316(13) 0.0350(14) 0.0038(11) 0.0024(12) 0.0119(11)
C9 0.0195(11) 0.0240(11) 0.0219(11) 0.0003(10) 0.0022(10) 0.0004(9)
C10 0.0276(13) 0.0263(13) 0.0312(13) -0.0050(11) 0.0045(11) -0.0004(11)
C11 0.0237(13) 0.0425(16) 0.0393(16) -0.0091(12) 0.0070(12) -0.0019(13)
C12 0.0206(13) 0.0506(16) 0.0345(14) 0.0065(13) 0.0053(11) -0.0017(13)
C13 0.0298(15) 0.0299(14) 0.0387(15) 0.0083(12) 0.0024(12) -0.0046(11)
C14 0.0256(13) 0.0267(12) 0.0329(13) -0.0022(11) 0.0002(11) -0.0014(11)
C15 0.0196(12) 0.0323(14) 0.0227(12) -0.0076(10) -0.0006(9) -0.0024(10)
C16 0.0255(13) 0.0417(14) 0.0318(13) -0.0013(13) -0.0001(12) -0.0085(12)
C17 0.0290(16) 0.064(2) 0.0436(18) -0.0032(15) 0.0073(13) -0.0202(15)
C18 0.0373(17) 0.080(2) 0.0257(14) -0.0235(18) 0.0070(13) -0.0069(15)
C19 0.0452(18) 0.0580(19) 0.0250(13) -0.0177(15) -0.0022(13) 0.0084(13)
C20 0.0331(14) 0.0324(13) 0.0310(13) -0.0065(12) -0.0036(13) 0.0025(11)
C21 0.0245(12) 0.0256(12) 0.0223(12) -0.0031(10) 0.0015(10) -0.0010(10)
C22 0.0333(15) 0.0271(13) 0.0321(14) 0.0001(11) 0.0062(12) -0.0013(11)
C23 0.0496(18) 0.0292(14) 0.0348(15) -0.0089(13) 0.0087(13) -0.0036(12)
C24 0.0457(18) 0.0461(17) 0.0375(16) -0.0249(15) 0.0081(14) -0.0064(14)
C25 0.0254(14) 0.0600(19) 0.0448(17) -0.0114(14) 0.0044(13) -0.0066(15)
C26 0.0255(13) 0.0344(14) 0.0327(14) -0.0004(11) 0.0045(11) -0.0032(11)
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'
P P 0.2955 0.4335 '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'
S S 0.3331 0.5567 '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
-2.00 1.00 0.00 0.1790
2.00 -1.00 0.00 0.2040
1.00 -1.00 -2.00 0.2020
0.00 -2.00 1.00 0.1430
0.00 2.00 -1.00 0.2320
-2.00 -2.00 1.00 0.1600
1.00 0.00 0.00 0.1950
-1.00 0.00 0.00 0.1500
0.00 -1.00 1.00 0.1500
0.00 1.00 -1.00 0.2270
-1.00 1.00 -1.00 0.1890
1.00 -1.00 1.00 0.1750
-2.00 1.00 -1.00 0.1590
2.00 -1.00 2.00 0.1490
0.00 0.00 1.00 0.2170
0.00 0.00 -1.00 0.2100
1.00 0.00 2.00 0.1830
-1.00 1.00 1.00 0.2240
-1.00 0.00 -1.00 0.1720
1.00 0.00 1.00 0.1350
0.00 -1.00 -1.00 0.1590
0.00 1.00 1.00 0.2040
2.00 1.00 2.00 0.1470
2.00 2.00 1.00 0.1730
2.00 1.00 1.00 0.1730
1.00 2.00 -1.00 0.2240
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 P1 C9 . . 109.91(11) ?
C1 P1 C3 . . 100.74(12) ?
C9 P1 C3 . . 106.22(11) ?
C1 P1 S1 . . 114.8(5) ?
C9 P1 S1 . . 113.5(6) ?
C3 P1 S1 . . 110.6(6) ?
C1 P1 Se1 . . 110.1(2) ?
C9 P1 Se1 . . 115.9(2) ?
C3 P1 Se1 . . 112.8(2) ?
C2 P2 C21 . . 114.01(12) ?
C2 P2 C15 . . 100.99(11) ?
C21 P2 C15 . . 103.59(11) ?
C2 P2 S2 . . 109.2(6) ?
C21 P2 S2 . . 114.3(6) ?
C15 P2 S2 . . 114.0(6) ?
C2 P2 Se2 . . 107.8(4) ?
C21 P2 Se2 . . 117.3(4) ?
C15 P2 Se2 . . 111.9(4) ?
C2 C1 P1 . . 135.6(2) ?
C2 C1 H1 . . 112.2 ?
P1 C1 H1 . . 112.2 ?
C1 C2 P2 . . 136.5(2) ?
C1 C2 H2 . . 111.7 ?
P2 C2 H2 . . 111.7 ?
C4 C3 C8 . . 119.1(2) ?
C4 C3 P1 . . 121.56(19) ?
C8 C3 P1 . . 119.3(2) ?
C3 C4 C5 . . 120.2(3) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 120.2(3) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C7 C6 C5 . . 119.3(3) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C6 C7 C8 . . 121.2(3) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C7 C8 C3 . . 119.8(3) ?
C7 C8 H8 . . 120.1 ?
C3 C8 H8 . . 120.1 ?
C10 C9 C14 . . 119.9(2) ?
C10 C9 P1 . . 119.12(19) ?
C14 C9 P1 . . 120.98(19) ?
C9 C10 C11 . . 120.0(2) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 119.9(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.5(3) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C12 C13 C14 . . 120.0(3) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 119.7(2) ?
C13 C14 H14 . . 120.2 ?
C9 C14 H14 . . 120.2 ?
C20 C15 C16 . . 119.8(2) ?
C20 C15 P2 . . 119.4(2) ?
C16 C15 P2 . . 120.7(2) ?
C17 C16 C15 . . 119.6(3) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C19 C18 C17 . . 120.3(3) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C20 . . 120.6(3) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C15 C20 C19 . . 119.6(3) ?
C15 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C26 C21 C22 . . 120.1(2) ?
C26 C21 P2 . . 118.59(19) ?
C22 C21 P2 . . 120.9(2) ?
C23 C22 C21 . . 119.6(3) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 120.2(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.5(3) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C24 C25 C26 . . 119.9(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C25 C26 C21 . . 119.7(3) ?
C25 C26 H26 . . 120.2 ?
C21 C26 H26 . . 120.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 P1 . 2.082(8) ?
S1 P1 . 2.021(19) ?
Se2 P2 . 2.088(11) ?
S2 P2 . 1.953(16) ?
P1 C1 . 1.805(2) ?
P1 C9 . 1.805(2) ?
P1 C3 . 1.822(3) ?
P2 C2 . 1.810(2) ?
P2 C21 . 1.812(2) ?
P2 C15 . 1.826(2) ?
C1 C2 . 1.333(3) ?
C1 H1 . 0.9500 ?
C2 H2 . 0.9500 ?
C3 C4 . 1.386(4) ?
C3 C8 . 1.392(4) ?
C4 C5 . 1.389(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.381(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.373(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(4) ?
C9 C14 . 1.393(3) ?
C10 C11 . 1.386(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.378(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.387(4) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C20 . 1.384(4) ?
C15 C16 . 1.394(4) ?
C16 C17 . 1.388(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.379(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.364(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.390(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C26 . 1.391(4) ?
C21 C22 . 1.392(4) ?
C22 C23 . 1.387(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.375(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.384(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.389(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 Se2 4_565 0.95 2.87 3.752(13) 155.1 no
C1 H1 S2 4_565 0.95 2.89 3.76(2) 153.4 no
C8 H8 Se1 . 0.95 2.95 3.443(8) 113.8 no
C8 H8 S1 . 0.95 2.82 3.325(18) 114.5 no
C10 H10 Se1 . 0.95 2.92 3.459(8) 117.4 no
C10 H10 S1 . 0.95 2.81 3.349(19) 117.2 no
C20 H20 Se2 . 0.95 2.93 3.431(13) 114.5 no
C20 H20 S2 . 0.95 2.92 3.40(2) 112.6 no
C26 H26 Se2 . 0.95 3.00 3.524(11) 116.6 no
C26 H26 S2 . 0.95 2.85 3.361(17) 114.8 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 P1 C1 C2 . . . . -35.3(3) ?
C3 P1 C1 C2 . . . . -147.1(3) ?
S1 P1 C1 C2 . . . . 94.1(7) ?
Se1 P1 C1 C2 . . . . 93.6(4) ?
P1 C1 C2 P2 . . . . 9.0(5) ?
C21 P2 C2 C1 . . . . -34.1(3) ?
C15 P2 C2 C1 . . . . -144.5(3) ?
S2 P2 C2 C1 . . . . 95.1(6) ?
Se2 P2 C2 C1 . . . . 98.1(5) ?
C1 P1 C3 C4 . . . . 38.4(3) ?
C9 P1 C3 C4 . . . . -76.2(2) ?
S1 P1 C3 C4 . . . . 160.2(6) ?
Se1 P1 C3 C4 . . . . 155.8(3) ?
C1 P1 C3 C8 . . . . -141.1(2) ?
C9 P1 C3 C8 . . . . 104.3(2) ?
S1 P1 C3 C8 . . . . -19.3(6) ?
Se1 P1 C3 C8 . . . . -23.7(3) ?
C8 C3 C4 C5 . . . . 0.7(4) ?
P1 C3 C4 C5 . . . . -178.8(2) ?
C3 C4 C5 C6 . . . . 0.0(5) ?
C4 C5 C6 C7 . . . . -0.7(5) ?
C5 C6 C7 C8 . . . . 0.6(4) ?
C6 C7 C8 C3 . . . . 0.1(4) ?
C4 C3 C8 C7 . . . . -0.8(4) ?
P1 C3 C8 C7 . . . . 178.8(2) ?
C1 P1 C9 C10 . . . . 133.8(2) ?
C3 P1 C9 C10 . . . . -118.1(2) ?
S1 P1 C9 C10 . . . . 3.7(6) ?
Se1 P1 C9 C10 . . . . 8.1(3) ?
C1 P1 C9 C14 . . . . -47.5(2) ?
C3 P1 C9 C14 . . . . 60.6(2) ?
S1 P1 C9 C14 . . . . -177.6(5) ?
Se1 P1 C9 C14 . . . . -173.2(3) ?
C14 C9 C10 C11 . . . . 1.1(4) ?
P1 C9 C10 C11 . . . . 179.8(2) ?
C9 C10 C11 C12 . . . . -0.9(4) ?
C10 C11 C12 C13 . . . . -0.1(4) ?
C11 C12 C13 C14 . . . . 1.0(4) ?
C12 C13 C14 C9 . . . . -0.9(4) ?
C10 C9 C14 C13 . . . . -0.2(4) ?
P1 C9 C14 C13 . . . . -178.8(2) ?
C2 P2 C15 C20 . . . . -140.0(2) ?
C21 P2 C15 C20 . . . . 101.8(2) ?
S2 P2 C15 C20 . . . . -23.0(7) ?
Se2 P2 C15 C20 . . . . -25.5(4) ?
C2 P2 C15 C16 . . . . 42.5(2) ?
C21 P2 C15 C16 . . . . -75.8(2) ?
S2 P2 C15 C16 . . . . 159.5(6) ?
Se2 P2 C15 C16 . . . . 156.9(4) ?
C20 C15 C16 C17 . . . . -0.1(4) ?
P2 C15 C16 C17 . . . . 177.4(2) ?
C15 C16 C17 C18 . . . . -0.9(4) ?
C16 C17 C18 C19 . . . . 1.4(5) ?
C17 C18 C19 C20 . . . . -0.9(5) ?
C16 C15 C20 C19 . . . . 0.6(4) ?
P2 C15 C20 C19 . . . . -177.0(2) ?
C18 C19 C20 C15 . . . . 0.0(4) ?
C2 P2 C21 C26 . . . . 145.1(2) ?
C15 P2 C21 C26 . . . . -106.1(2) ?
S2 P2 C21 C26 . . . . 18.5(7) ?
Se2 P2 C21 C26 . . . . 17.7(5) ?
C2 P2 C21 C22 . . . . -42.3(2) ?
C15 P2 C21 C22 . . . . 66.5(2) ?
S2 P2 C21 C22 . . . . -168.9(7) ?
Se2 P2 C21 C22 . . . . -169.7(4) ?
C26 C21 C22 C23 . . . . 0.8(4) ?
P2 C21 C22 C23 . . . . -171.8(2) ?
C21 C22 C23 C24 . . . . 0.4(4) ?
C22 C23 C24 C25 . . . . -0.9(5) ?
C23 C24 C25 C26 . . . . 0.4(5) ?
C24 C25 C26 C21 . . . . 0.7(4) ?
C22 C21 C26 C25 . . . . -1.3(4) ?
P2 C21 C26 C25 . . . . 171.4(2) ?