#------------------------------------------------------------------------------
#$Date: 2025-02-05 05:03:59 +0200 (Wed, 05 Feb 2025) $
#$Revision: 297594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023374.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_2023374
loop_
_publ_author_name
'Upmann, Daniel'
'Jones, Peter G.'
_publ_section_title
;
Crystal structures of six complexes of phosphane chalcogenides R 1 R 2 R
3PE (R = tert-butyl or isopropyl, E = S or Se) with the metal halides MX
2 (M = Pd or Pt, X = Cl or Br), two halochalcogenylphosphonium
derivatives ( t Bu2 iPrPEBr)2[Pd2Br6] and one hydrolysis product
;
_journal_coeditor_code YZ2063
_journal_issue 3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025000805
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Pd Br2 (C11 H25 P1 Se1)2]'
_chemical_formula_moiety 'C22 H50 Br2 P2 Pd Se2'
_chemical_formula_sum 'C22 H50 Br2 P2 Pd Se2'
_chemical_formula_weight 800.70
_chemical_name_systematic
;
Dibromido(di-tert-butylisopropylphosphine
selenide-\kSe)palladium(II)
;
_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
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL2019/3
_cell_angle_alpha 90
_cell_angle_beta 116.558(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.3561(6)
_cell_length_b 13.4695(4)
_cell_length_c 16.1371(6)
_cell_measurement_reflns_used 11858
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.8204
_cell_measurement_theta_min 2.1134
_cell_volume 2985.6(2)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2012)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1038
_diffrn_reflns_av_unetI/netI 0.0421
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 120046
_diffrn_reflns_theta_full 28.000
_diffrn_reflns_theta_max 28.282
_diffrn_reflns_theta_min 2.118
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 5.853
_exptl_absorpt_correction_T_max 0.8919
_exptl_absorpt_correction_T_min 0.4189
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2012)
;
_exptl_crystal_colour 'dichroic orange yellow'
_exptl_crystal_density_diffrn 1.781
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 1584
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.02
_refine_diff_density_max 2.675
_refine_diff_density_min -1.318
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.040
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 278
_refine_ls_number_reflns 7402
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0577
_refine_ls_R_factor_gt 0.0390
_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/[\s^2^(Fo^2^)+(0.0262P)^2^+9.8278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0760
_refine_ls_wR_factor_ref 0.0827
_reflns_number_gt 5854
_reflns_number_total 7402
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2063.cif
_cod_data_source_block 3
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023374
_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 0.419
_shelx_estimated_absorpt_t_max 0.892
_shelx_hkl_file
;
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0 0 2 49264.3 715.984 22
0 0 -2 48422.0 726.670 22
0 0 -2 47773.1 724.200 3
0 0 2 47414.1 717.889 18
0 0 2 48023.9 589.459 1
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0 0 2 49530.4 718.948 14
0 0 -2 47610.9 698.262 10
0 0 2 48241.9 701.267 10
0 0 -2 49327.8 590.675 1
0 0 -2 48265.5 713.413 14
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0 0 -2 48321.9 680.955 17
0 0 2 48491.3 717.579 5
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0 0 -3 88.2203 49.4446 20
0 0 -3 23.3685 75.6182 5
0 0 -3 19.2672 31.3830 12
0 0 3 37.1218 76.1779 13
0 0 3 163.139 88.9729 17
0 0 -3 34.8828 47.1866 1
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0 0 -3 51.5630 60.8368 10
0 0 3-60.9102 64.1322 5
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0 0 3 20.6834 84.7399 18
0 0 -3-22.3818 58.0953 17
0 0 -3 69.6604 65.1289 13
0 0 -3 118.042 83.6444 14
0 0 3 131.779 97.0105 3
0 0 -3 100.562 56.1755 7
0 0 -3 58.5101 65.9202 3
0 0 -3 12.0631 56.5269 9
0 0 3 17.9333 33.2067 16
0 0 -3 44.5601 53.2264 18
0 0 3 13.7212 76.0696 9
0 0 3-12.4420 72.0581 22
0 0 3 140.580 89.1750 10
0 0 3-7.22971 47.4628 1
0 0 3-30.9207 63.9526 14
0 0 -3-1.43212 35.5106 16
0 0 -4 707.327 130.740 15
0 0 4 680.589 152.939 22
0 0 -4 392.735 111.117 13
0 0 -4 594.245 89.6026 20
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0 0 -4 609.892 129.737 5
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0 0 4 470.281 129.001 13
0 0 -4 966.372 170.977 3
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0 0 4 681.895 84.9116 12
0 0 -4 655.360 148.036 14
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0 0 -5 54.4530 90.5671 22
0 0 -5 72.8840 102.555 10
0 0 5-46.9622 72.9772 14
0 0 5 89.0252 68.3412 1
0 0 -5 57.2005 76.7160 9
0 0 5 108.536 123.754 22
0 0 -5-24.6293 35.6505 16
0 0 5-68.6278 116.447 13
0 0 -5 26.4638 62.4147 7
0 0 5 22.6752 98.8860 10
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0 0 -5 138.398 107.168 18
0 0 5 136.308 113.519 5
0 0 5 25.0407 38.6239 12
0 0 5-44.0079 107.147 9
0 0 5 37.1101 101.071 18
0 0 -5 48.6597 57.5084 20
0 0 5 16.3671 100.441 17
0 0 -5 11.9357 76.6223 1
0 0 -5-77.3263 113.132 14
0 0 5-81.7116 107.682 3
0 0 -5 21.6446 63.6180 15
0 0 6 31838.0 1016.20 9
0 0 6 31483.8 1036.88 18
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0 0 -6 31840.1 686.468 20
0 0 6 32087.7 967.576 17
0 0 6 31057.9 1008.41 10
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0 0 -6 32667.3 652.186 16
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0 0 6 32748.7 841.223 1
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0 0 7 8.91196 51.5663 12
0 0 -7 55.1183 61.7940 12
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0 0 7 118.247 152.047 18
0 0 7-132.727 164.909 3
0 0 -7 38.4676 87.1145 1
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0 0 7 156.492 141.040 5
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0 0 -7 72.6061 77.1898 7
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10 2 -16 37.3233 219.041 20
10 -2 -16 557.977 331.046 19
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10 -2 -16 309.656 263.633 2
10 -2 -16 28.7500 150.892 12
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10 -2 -15 1459.73 335.227 2
10 -2 -15 1267.89 290.206 12
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10 2 -14 447.190 205.316 2
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10 -2 -14-18.5602 183.652 19
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10 -2 -14 591.857 319.012 4
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10 -2 -14 129.011 121.420 16
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10 2 -14 45.8819 129.339 7
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10 -2 -14 164.377 168.191 2
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10 -2 -14 167.933 160.792 12
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10 -2 -13 4643.48 594.646 19
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10 -2 -13 4428.72 647.768 4
10 2 -13 4015.07 497.943 16
10 -2 -13 3673.03 423.479 16
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10 2 -13 4215.40 469.476 7
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10 -2 -13 4564.46 535.420 2
10 -2 -13 3759.15 473.217 12
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10 -2 -12 2472.63 456.029 19
10 2 -12 2360.12 364.635 19
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10 -2 -12 2250.51 508.389 4
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10 -2 -12 1644.19 299.144 16
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10 -2 -12 1625.59 292.006 2
10 -2 -12 2415.95 393.048 12
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10 -2 -11 615.157 250.807 19
10 2 -11 550.387 206.558 19
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10 -2 -11 1071.12 360.340 4
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10 -2 -11 653.279 228.594 16
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10 2 -11 748.427 232.713 7
10 -2 -11 653.234 189.231 7
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10 -2 -11 402.880 164.066 2
10 -2 -11 340.549 165.332 12
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10 2 -10 1685.97 300.016 19
10 -2 -10 1876.04 368.925 19
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10 -2 -10 1860.62 432.533 4
-10 -2 10 2027.16 343.060 8
10 2 -10 2386.48 421.440 16
-10 2 10 1800.10 348.929 8
10 -2 -10 1903.50 356.031 16
-10 2 10 1721.14 405.871 15
10 2 -10 1733.53 330.530 7
10 -2 -10 1820.61 284.319 7
10 -2 -10 1989.69 285.078 2
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10 2 -9 104.416 135.797 19
10 -2 -9 317.044 229.700 19
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10 -2 -9 126.705 252.014 4
10 2 -9 135.473 170.212 16
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10 -2 -9 33.1772 147.818 16
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10 -2 -9-52.0440 75.9431 2
10 -2 -9 100.175 139.939 7
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10 2 -8 827.547 144.459 21
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10 2 -8 521.771 162.253 19
10 -2 -8 1017.41 276.682 19
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10 2 -8 1162.62 325.139 4
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10 -2 -8 915.291 345.856 4
10 2 -8 809.701 259.300 16
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10 -2 -8 733.062 262.344 16
10 -2 -8 890.054 147.808 2
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10 2 -8 1009.64 248.801 7
10 -2 -8 550.806 198.553 7
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10 -2 -7 2412.51 401.971 19
10 -2 -7 2567.96 198.420 2
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10 2 -7 2241.38 189.120 2
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10 2 -7 2098.72 428.914 4
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10 -2 -7 2412.25 486.319 4
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10 -2 -7 2584.74 405.615 16
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10 2 -7 2048.23 361.703 7
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10 -2 -7 1831.51 325.250 7
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10 2 -6 5331.20 475.201 19
10 -2 -6 4668.98 538.977 19
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10 2 -6 4399.42 188.972 2
10 2 -6 5298.71 620.473 4
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10 2 -6 4899.05 561.030 16
10 -2 -6 4745.52 626.016 4
10 -2 -6 4863.93 575.344 16
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10 2 -6 4909.91 561.790 7
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10 -2 -6 5012.80 538.748 7
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10 2 -5 12631.9 736.781 19
10 -2 -5 11696.4 848.403 19
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10 2 -5 12951.8 914.518 4
10 -2 -5 13478.7 975.180 4
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10 2 -5 12499.3 914.035 16
10 -2 -5 12093.9 906.516 16
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10 2 -5 12532.9 894.208 7
10 -2 -5 12211.3 865.416 7
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-10 -2 5 12190.8 539.305 13
-10 2 5 13713.2 734.081 3
10 2 -5 12956.2 581.221 13
-10 2 4 2109.80 436.122 23
-10 -2 4 1922.35 320.185 22
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-10 -2 4 2226.62 392.073 11
-10 2 4 1865.57 273.361 11
10 2 -4 2228.46 325.359 19
10 -2 -4 1758.32 372.753 19
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-10 2 4 2435.86 291.308 18
-10 2 4 1916.10 257.452 9
10 2 -4 1861.21 353.444 4
-10 -2 4 2611.39 448.814 8
-10 2 4 2263.13 419.660 8
10 2 -4 2133.69 421.201 16
10 -2 -4 1662.29 376.717 16
10 -2 -4 2018.72 439.473 4
-10 2 4 1982.42 325.895 21
-10 2 4 1998.19 374.223 15
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-10 -2 4 1867.71 305.452 14
10 2 -4 2336.38 424.360 7
-10 2 4 1548.44 326.155 14
10 -2 -4 2805.45 441.947 7
10 2 -4 2086.48 273.709 13
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10 -2 -3 6721.31 410.645 22
-10 -2 3 6636.57 554.695 22
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-10 -2 3 6225.68 610.300 11
10 2 -3 6484.99 401.294 10
10 2 -3 7379.60 617.342 19
10 -2 -3 6932.51 715.989 19
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10 -2 -3 7231.19 438.249 18
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10 2 -3 7707.95 688.351 4
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10 -2 -3 7451.08 738.673 16
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10 -2 -3 6071.68 671.309 4
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10 -2 -3 6946.64 685.197 7
-10 2 3 6446.22 416.763 3
10 2 -3 7403.82 548.965 13
10 -2 -3 6898.12 430.967 3
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10 2 -2 1516.82 170.560 10
10 -2 -2 1591.41 380.159 19
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10 2 -2 1220.73 298.821 4
-10 2 2 1707.79 370.204 8
-10 -2 2 1509.19 178.714 2
10 2 -2 1794.87 364.425 16
10 -2 -2 1884.63 408.142 16
10 -2 -2 1489.06 379.169 4
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-10 -2 2 1825.73 256.247 15
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10 2 -2 1582.71 390.200 7
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10 -2 -2 1283.90 334.959 7
10 2 -2 2104.10 333.642 13
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10 -2 -1 197.494 208.115 19
10 2 -1 608.750 89.2935 10
10 2 -1 598.952 137.520 18
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10 2 -1 834.027 257.738 4
10 2 -1 321.042 229.621 16
10 -2 -1 511.430 253.638 16
10 -2 -1 616.311 235.325 4
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10 2 -1 598.522 312.515 7
10 -2 -1 460.430 223.518 7
10 2 -1 446.475 208.843 13
10 2 -1 713.657 159.062 3
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10 -2 0 384.604 272.612 19
10 2 0 95.2758 80.4480 18
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10 2 0-142.664 189.320 16
10 -2 0 323.428 192.756 16
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10 -2 0-83.5398 192.691 4
-10 -2 0 172.305 98.5746 15
-10 -2 0 81.0442 188.337 14
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21 4 -9 207.600 241.905 20
21 -4 -9-92.1385 271.318 19
21 4 -8-24.4635 265.272 20
21 -4 -8 363.293 361.281 19
21 4 -7 757.545 368.604 20
21 -4 -7-197.152 356.871 19
21 4 -7 34.6413 200.676 4
21 -5 -12 1018.57 499.176 19
-21 -5 11 136.723 270.819 11
21 -5 -11 442.362 381.661 19
-21 -5 10 479.436 346.481 11
21 -5 -10 620.435 467.039 19
-21 5 10-126.705 282.081 15
-21 -5 9 348.241 341.420 11
-21 5 9 876.057 378.352 15
21 5 -8 1581.42 558.815 20
21 5 -7 1670.38 538.240 4
22 0 -12 628.134 319.672 7
22 -1 -11-43.7335 292.601 7
22 -2 -11-241.634 299.394 7
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 8155
_shelx_res_file
;
TITL Klaus in P2(1)/c
shelx.res
created by SHELXL-2019/3 at 12:05:13 on 18-Sep-2024
CELL 0.71073 15.356077 13.469466 16.137058 90.0000 116.5577 90.0000
ZERR 4.00 0.0006 0.0004 0.0006 0.0000 0.005 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H P Se Br Pd
UNIT 88.00 200.00 8.00 8.00 8.00 4.00
L.S. 6
FMAP 2
PLAN 10
TEMP -173
SIZE 0.18 0.05 0.02
SHEL 999 0.75
ACTA 56
CONF 2.5
BOND $H
REM Instructions for potential hydrogen bonds
HTAB C11 Se1
HTAB C12 Se1
HTAB C21 Br1
HTAB C21 Se1
HTAB C3 Br2
HTAB C31 Se1
HTAB C41 Se2
HTAB C43 Se2
HTAB C5 Br1
EQIV $1 -x+1, -y+1, -z+1
HTAB C51 Br1_$1
HTAB C52 Br1
HTAB C52 Se2
HTAB C62 Se2
HTAB C62 Br1
EQIV $2 x, -y+3/2, z-1/2
HTAB C63 Se1_$2
HTAB C63 Pd1_$2
WGHT 0.026200 9.827801
FVAR 0.67531
PD1 6 0.219183 0.750727 0.434339 11.00000 0.01204 0.01246 =
0.01323 -0.00056 0.00486 0.00053
BR1 5 0.275182 0.581682 0.432225 11.00000 0.01922 0.01540 =
0.03417 -0.00115 0.01030 0.00275
BR2 5 0.172649 0.918406 0.458110 11.00000 0.01662 0.01380 =
0.02290 -0.00232 0.00917 0.00086
SE1 4 0.085024 0.675200 0.453922 11.00000 0.01397 0.01736 =
0.01274 0.00418 0.00447 -0.00010
SE2 4 0.352250 0.845394 0.425995 11.00000 0.02048 0.02026 =
0.02660 -0.00853 0.01539 -0.00533
P1 3 -0.051890 0.710845 0.332942 11.00000 0.01177 0.01261 =
0.01184 0.00088 0.00539 0.00015
P2 3 0.440899 0.774721 0.367259 11.00000 0.01633 0.02339 =
0.01950 -0.00185 0.00941 0.00235
C1 1 -0.140651 0.619479 0.341382 11.00000 0.01810 0.01496 =
0.02212 0.00166 0.00941 -0.00215
C11 1 -0.119308 0.515046 0.317209 11.00000 0.02498 0.01369 =
0.03609 0.00000 0.01618 -0.00515
AFIX 137
H11A 2 -0.156840 0.466156 0.332898 11.00000 -1.50000
H11B 2 -0.049659 0.500810 0.352519 11.00000 -1.50000
H11C 2 -0.137787 0.511447 0.250767 11.00000 -1.50000
AFIX 0
C12 1 -0.127885 0.616403 0.442136 11.00000 0.02791 0.02968 =
0.02751 0.00450 0.01964 -0.00267
AFIX 137
H12A 2 -0.175427 0.570368 0.445869 11.00000 -1.50000
H12B 2 -0.138252 0.682963 0.460610 11.00000 -1.50000
H12C 2 -0.061899 0.593931 0.483685 11.00000 -1.50000
AFIX 0
C13 1 -0.246811 0.647682 0.278342 11.00000 0.01786 0.02509 =
0.03412 0.00094 0.01061 -0.00132
AFIX 137
H13A 2 -0.256585 0.652786 0.214177 11.00000 -1.50000
H13B 2 -0.261527 0.711689 0.298098 11.00000 -1.50000
H13C 2 -0.290132 0.596587 0.282483 11.00000 -1.50000
AFIX 0
C2 1 -0.040268 0.696837 0.222459 11.00000 0.01562 0.02020 =
0.01155 -0.00043 0.00537 -0.00451
C21 1 0.021827 0.606443 0.225540 11.00000 0.02249 0.02446 =
0.01599 -0.00204 0.00935 0.00120
AFIX 137
H21A 2 0.030884 0.604683 0.169173 11.00000 -1.50000
H21B 2 -0.011140 0.545654 0.229574 11.00000 -1.50000
H21C 2 0.085417 0.611226 0.279842 11.00000 -1.50000
AFIX 0
C22 1 0.010983 0.790206 0.210028 11.00000 0.01834 0.02857 =
0.01256 -0.00009 0.00632 -0.00248
AFIX 137
H22A 2 0.073163 0.799598 0.265212 11.00000 -1.50000
H22B 2 -0.030508 0.848400 0.201391 11.00000 -1.50000
H22C 2 0.022835 0.781899 0.155587 11.00000 -1.50000
AFIX 0
C23 1 -0.140663 0.686624 0.137533 11.00000 0.01818 0.02879 =
0.01564 -0.00452 0.00372 -0.00129
AFIX 137
H23A 2 -0.132414 0.687864 0.080729 11.00000 -1.50000
H23B 2 -0.182575 0.741859 0.136722 11.00000 -1.50000
H23C 2 -0.170713 0.623666 0.141251 11.00000 -1.50000
AFIX 0
C3 1 -0.084075 0.841675 0.339867 11.00000 0.01787 0.01359 =
0.01591 0.00089 0.00693 -0.00030
AFIX 13
H3 2 -0.027467 0.880820 0.342719 11.00000 -1.20000
AFIX 0
C31 1 -0.089217 0.866525 0.430807 11.00000 0.03304 0.02193 =
0.03139 -0.00072 0.01919 0.00496
AFIX 137
H31A 2 -0.086566 0.938682 0.439388 11.00000 -1.50000
H31B 2 -0.034074 0.835710 0.482964 11.00000 -1.50000
H31C 2 -0.150280 0.840984 0.427894 11.00000 -1.50000
AFIX 0
C32 1 -0.173420 0.886293 0.257710 11.00000 0.02344 0.01782 =
0.02834 0.00401 0.01083 0.00425
AFIX 137
H32A 2 -0.232344 0.851460 0.250726 11.00000 -1.50000
H32B 2 -0.165869 0.878896 0.200851 11.00000 -1.50000
H32C 2 -0.178865 0.956897 0.269306 11.00000 -1.50000
AFIX 0
C4 1 0.540026 0.870029 0.389375 11.00000 0.02089 0.03058 =
0.04000 0.00224 0.01769 0.00037
C41 1 0.609294 0.867564 0.492570 11.00000 0.02513 0.04518 =
0.04588 0.00728 -0.00293 -0.01274
AFIX 137
H41A 2 0.656464 0.921832 0.507720 11.00000 -1.50000
H41B 2 0.643857 0.803925 0.508191 11.00000 -1.50000
H41C 2 0.572109 0.875352 0.528170 11.00000 -1.50000
AFIX 0
C42 1 0.596011 0.851010 0.332364 11.00000 0.04402 0.05631 =
0.08203 0.00008 0.04358 -0.00524
AFIX 137
H42A 2 0.642049 0.905379 0.342308 11.00000 -1.50000
H42B 2 0.550002 0.847280 0.266478 11.00000 -1.50000
H42C 2 0.631709 0.788233 0.351925 11.00000 -1.50000
AFIX 0
C43 1 0.498328 0.974692 0.366168 11.00000 0.03405 0.03405 =
0.05266 0.01343 0.01989 -0.00227
AFIX 137
H43A 2 0.460652 0.989064 0.400297 11.00000 -1.50000
H43B 2 0.455855 0.979673 0.299479 11.00000 -1.50000
H43C 2 0.551666 1.022634 0.383809 11.00000 -1.50000
AFIX 0
C5 1 0.495287 0.655799 0.423400 11.00000 0.02501 0.02545 =
0.02434 -0.00065 0.01329 0.00120
AFIX 13
H5 2 0.441791 0.605898 0.394996 11.00000 -1.20000
AFIX 0
C51 1 0.578398 0.615717 0.405192 11.00000 0.03494 0.04172 =
0.04533 0.01861 0.02046 0.02391
AFIX 137
H51A 2 0.637091 0.655526 0.439550 11.00000 -1.50000
H51B 2 0.559936 0.619523 0.338762 11.00000 -1.50000
H51C 2 0.591391 0.546434 0.425604 11.00000 -1.50000
AFIX 0
C52 1 0.524483 0.652256 0.527205 11.00000 0.04491 0.03937 =
0.03071 0.00812 0.01646 -0.00175
AFIX 137
H52A 2 0.538156 0.583456 0.548987 11.00000 -1.50000
H52B 2 0.471159 0.678218 0.538551 11.00000 -1.50000
H52C 2 0.582848 0.692822 0.560611 11.00000 -1.50000
AFIX 0
C6 1 0.364352 0.752179 0.240635 11.00000 0.02781 0.03867 =
0.01922 -0.00186 0.01002 0.00477
C61 1 0.413564 0.687602 0.196949 11.00000 0.05034 0.07761 =
0.02599 -0.00935 0.01292 0.02269
AFIX 137
H61A 2 0.427936 0.622348 0.226977 11.00000 -1.50000
H61B 2 0.474323 0.719151 0.204913 11.00000 -1.50000
H61C 2 0.370228 0.679586 0.130734 11.00000 -1.50000
AFIX 0
C62 1 0.269758 0.702388 0.225545 11.00000 0.04495 0.06077 =
0.03107 -0.01479 0.01267 -0.01471
AFIX 137
H62A 2 0.227124 0.696604 0.158951 11.00000 -1.50000
H62B 2 0.237428 0.742320 0.254450 11.00000 -1.50000
H62C 2 0.283632 0.636084 0.253488 11.00000 -1.50000
AFIX 0
C63 1 0.336125 0.852392 0.188155 11.00000 0.04484 0.04568 =
0.03131 0.00433 0.00391 0.01283
AFIX 137
H63A 2 0.285766 0.841135 0.124748 11.00000 -1.50000
H63B 2 0.393630 0.881876 0.186418 11.00000 -1.50000
H63C 2 0.311119 0.897575 0.220092 11.00000 -1.50000
AFIX 0
HKLF 4
REM Klaus in P2(1)/c
REM wR2 = 0.0827, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0390 for 5854 Fo > 4sig(Fo) and 0.0577 for all 7402 data
REM 278 parameters refined using 0 restraints
END
WGHT 0.0262 9.8324
REM Highest difference peak 2.675, deepest hole -1.318, 1-sigma level 0.146
Q1 1 0.2947 0.5798 0.4886 11.00000 0.05 2.68
Q2 1 0.3858 0.8186 0.4776 11.00000 0.05 2.44
Q3 1 0.3181 0.6425 0.2379 11.00000 0.05 1.12
Q4 1 0.2876 0.8150 0.2099 11.00000 0.05 1.01
Q5 1 0.4265 0.7550 0.1926 11.00000 0.05 0.75
Q6 1 0.6397 0.8205 0.3993 11.00000 0.05 0.73
Q7 1 0.2901 0.7936 0.4163 11.00000 0.05 0.68
Q8 1 -0.0745 0.7815 0.3343 11.00000 0.05 0.63
Q9 1 0.4806 0.7357 0.4031 11.00000 0.05 0.62
Q10 1 0.0067 0.7125 0.4031 11.00000 0.05 0.61
;
_shelx_res_checksum 92039
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_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
Pd Pd1 0.21918(2) 0.75073(2) 0.43434(2) 0.01287(7) Uani d 1 . .
Br Br1 0.27518(3) 0.58168(3) 0.43222(3) 0.02354(11) Uani d 1 . .
Br Br2 0.17265(3) 0.91841(3) 0.45811(3) 0.01765(9) Uani d 1 . .
Se Se1 0.08502(3) 0.67520(3) 0.45392(3) 0.01525(9) Uani d 1 . .
Se Se2 0.35225(3) 0.84539(3) 0.42600(3) 0.02064(10) Uani d 1 . .
P P1 -0.05189(7) 0.71084(8) 0.33294(7) 0.0120(2) Uani d 1 . .
P P2 0.44090(8) 0.77472(9) 0.36726(8) 0.0192(2) Uani d 1 . .
C C1 -0.1407(3) 0.6195(3) 0.3414(3) 0.0182(9) Uani d 1 . .
C C11 -0.1193(3) 0.5150(3) 0.3172(3) 0.0240(10) Uani d 1 . .
H H11A -0.156840 0.466156 0.332898 0.036 Uiso calc 1 . .
H H11B -0.049659 0.500810 0.352519 0.036 Uiso calc 1 . .
H H11C -0.137787 0.511447 0.250767 0.036 Uiso calc 1 . .
C C12 -0.1279(3) 0.6164(4) 0.4421(3) 0.0257(10) Uani d 1 . .
H H12A -0.175427 0.570368 0.445869 0.039 Uiso calc 1 . .
H H12B -0.138252 0.682963 0.460610 0.039 Uiso calc 1 . .
H H12C -0.061899 0.593931 0.483685 0.039 Uiso calc 1 . .
C C13 -0.2468(3) 0.6477(4) 0.2783(3) 0.0261(10) Uani d 1 . .
H H13A -0.256585 0.652786 0.214177 0.039 Uiso calc 1 . .
H H13B -0.261527 0.711689 0.298098 0.039 Uiso calc 1 . .
H H13C -0.290132 0.596587 0.282483 0.039 Uiso calc 1 . .
C C2 -0.0403(3) 0.6968(3) 0.2225(3) 0.0161(8) Uani d 1 . .
C C21 0.0218(3) 0.6064(3) 0.2255(3) 0.0207(9) Uani d 1 . .
H H21A 0.030884 0.604683 0.169173 0.031 Uiso calc 1 . .
H H21B -0.011140 0.545654 0.229574 0.031 Uiso calc 1 . .
H H21C 0.085417 0.611226 0.279842 0.031 Uiso calc 1 . .
C C22 0.0110(3) 0.7902(3) 0.2100(3) 0.0200(9) Uani d 1 . .
H H22A 0.073163 0.799598 0.265212 0.030 Uiso calc 1 . .
H H22B -0.030508 0.848400 0.201391 0.030 Uiso calc 1 . .
H H22C 0.022835 0.781899 0.155587 0.030 Uiso calc 1 . .
C C23 -0.1407(3) 0.6866(4) 0.1375(3) 0.0223(9) Uani d 1 . .
H H23A -0.132414 0.687864 0.080729 0.033 Uiso calc 1 . .
H H23B -0.182575 0.741859 0.136722 0.033 Uiso calc 1 . .
H H23C -0.170713 0.623666 0.141251 0.033 Uiso calc 1 . .
C C3 -0.0841(3) 0.8417(3) 0.3399(3) 0.0160(8) Uani d 1 . .
H H3 -0.027467 0.880820 0.342719 0.019 Uiso calc 1 . .
C C31 -0.0892(4) 0.8665(4) 0.4308(3) 0.0270(10) Uani d 1 . .
H H31A -0.086566 0.938682 0.439388 0.041 Uiso calc 1 . .
H H31B -0.034074 0.835710 0.482964 0.041 Uiso calc 1 . .
H H31C -0.150280 0.840984 0.427894 0.041 Uiso calc 1 . .
C C32 -0.1734(3) 0.8863(3) 0.2577(3) 0.0235(10) Uani d 1 . .
H H32A -0.232344 0.851460 0.250726 0.035 Uiso calc 1 . .
H H32B -0.165869 0.878896 0.200851 0.035 Uiso calc 1 . .
H H32C -0.178865 0.956897 0.269306 0.035 Uiso calc 1 . .
C C4 0.5400(3) 0.8700(4) 0.3894(4) 0.0290(11) Uani d 1 . .
C C41 0.6093(4) 0.8676(5) 0.4926(4) 0.0457(15) Uani d 1 . .
H H41A 0.656464 0.921832 0.507720 0.069 Uiso calc 1 . .
H H41B 0.643857 0.803925 0.508191 0.069 Uiso calc 1 . .
H H41C 0.572109 0.875352 0.528170 0.069 Uiso calc 1 . .
C C42 0.5960(5) 0.8510(5) 0.3324(5) 0.0551(17) Uani d 1 . .
H H42A 0.642049 0.905379 0.342308 0.083 Uiso calc 1 . .
H H42B 0.550002 0.847280 0.266478 0.083 Uiso calc 1 . .
H H42C 0.631709 0.788233 0.351925 0.083 Uiso calc 1 . .
C C43 0.4983(4) 0.9747(4) 0.3662(4) 0.0401(13) Uani d 1 . .
H H43A 0.460652 0.989064 0.400297 0.060 Uiso calc 1 . .
H H43B 0.455855 0.979673 0.299479 0.060 Uiso calc 1 . .
H H43C 0.551666 1.022634 0.383809 0.060 Uiso calc 1 . .
C C5 0.4953(3) 0.6558(3) 0.4234(3) 0.0241(10) Uani d 1 . .
H H5 0.441791 0.605898 0.394996 0.029 Uiso calc 1 . .
C C51 0.5784(4) 0.6157(4) 0.4052(4) 0.0397(14) Uani d 1 . .
H H51A 0.637091 0.655526 0.439550 0.060 Uiso calc 1 . .
H H51B 0.559936 0.619523 0.338762 0.060 Uiso calc 1 . .
H H51C 0.591391 0.546434 0.425604 0.060 Uiso calc 1 . .
C C52 0.5245(4) 0.6523(4) 0.5272(3) 0.0385(13) Uani d 1 . .
H H52A 0.538156 0.583456 0.548987 0.058 Uiso calc 1 . .
H H52B 0.471159 0.678218 0.538551 0.058 Uiso calc 1 . .
H H52C 0.582848 0.692822 0.560611 0.058 Uiso calc 1 . .
C C6 0.3644(4) 0.7522(4) 0.2406(3) 0.0287(11) Uani d 1 . .
C C61 0.4136(5) 0.6876(5) 0.1969(4) 0.0529(18) Uani d 1 . .
H H61A 0.427936 0.622348 0.226977 0.079 Uiso calc 1 . .
H H61B 0.474323 0.719151 0.204913 0.079 Uiso calc 1 . .
H H61C 0.370228 0.679586 0.130734 0.079 Uiso calc 1 . .
C C62 0.2698(4) 0.7024(5) 0.2255(4) 0.0472(15) Uani d 1 . .
H H62A 0.227124 0.696604 0.158951 0.071 Uiso calc 1 . .
H H62B 0.237428 0.742320 0.254450 0.071 Uiso calc 1 . .
H H62C 0.283632 0.636084 0.253488 0.071 Uiso calc 1 . .
C C63 0.3361(4) 0.8524(4) 0.1882(4) 0.0455(15) Uani d 1 . .
H H63A 0.285766 0.841135 0.124748 0.068 Uiso calc 1 . .
H H63B 0.393630 0.881876 0.186418 0.068 Uiso calc 1 . .
H H63C 0.311119 0.897575 0.220092 0.068 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
Pd1 0.01204(15) 0.01246(14) 0.01323(14) 0.00053(11) 0.00486(12) -0.00056(12)
Br1 0.0192(2) 0.0154(2) 0.0342(3) 0.00275(17) 0.0103(2) -0.00115(18)
Br2 0.0166(2) 0.01380(19) 0.0229(2) 0.00086(16) 0.00917(17) -0.00232(16)
Se1 0.0140(2) 0.0174(2) 0.01274(19) -0.00010(16) 0.00447(16) 0.00418(16)
Se2 0.0205(2) 0.0203(2) 0.0266(2) -0.00533(18) 0.01539(19) -0.00853(18)
P1 0.0118(5) 0.0126(5) 0.0118(5) 0.0001(4) 0.0054(4) 0.0009(4)
P2 0.0163(5) 0.0234(6) 0.0195(6) 0.0023(4) 0.0094(5) -0.0018(4)
C1 0.018(2) 0.015(2) 0.022(2) -0.0022(17) 0.0094(18) 0.0017(17)
C11 0.025(2) 0.014(2) 0.036(3) -0.0052(18) 0.016(2) 0.0000(19)
C12 0.028(3) 0.030(3) 0.028(2) -0.003(2) 0.020(2) 0.005(2)
C13 0.018(2) 0.025(2) 0.034(3) -0.0013(19) 0.011(2) 0.001(2)
C2 0.016(2) 0.020(2) 0.0115(19) -0.0045(17) 0.0054(16) -0.0004(16)
C21 0.022(2) 0.024(2) 0.016(2) 0.0012(18) 0.0093(19) -0.0020(17)
C22 0.018(2) 0.029(2) 0.013(2) -0.0025(18) 0.0063(17) -0.0001(17)
C23 0.018(2) 0.029(2) 0.016(2) -0.0013(19) 0.0037(18) -0.0045(18)
C3 0.018(2) 0.014(2) 0.016(2) -0.0003(16) 0.0069(17) 0.0009(16)
C31 0.033(3) 0.022(2) 0.031(3) 0.005(2) 0.019(2) -0.001(2)
C32 0.023(2) 0.018(2) 0.028(2) 0.0042(18) 0.011(2) 0.0040(18)
C4 0.021(2) 0.031(3) 0.040(3) 0.000(2) 0.018(2) 0.002(2)
C41 0.025(3) 0.045(4) 0.046(3) -0.013(3) -0.003(3) 0.007(3)
C42 0.044(4) 0.056(4) 0.082(5) -0.005(3) 0.044(4) 0.000(4)
C43 0.034(3) 0.034(3) 0.053(4) -0.002(2) 0.020(3) 0.013(3)
C5 0.025(2) 0.025(2) 0.024(2) 0.0012(19) 0.013(2) -0.0006(19)
C51 0.035(3) 0.042(3) 0.045(3) 0.024(3) 0.020(3) 0.019(3)
C52 0.045(3) 0.039(3) 0.031(3) -0.002(3) 0.016(3) 0.008(2)
C6 0.028(3) 0.039(3) 0.019(2) 0.005(2) 0.010(2) -0.002(2)
C61 0.050(4) 0.078(5) 0.026(3) 0.023(3) 0.013(3) -0.009(3)
C62 0.045(4) 0.061(4) 0.031(3) -0.015(3) 0.013(3) -0.015(3)
C63 0.045(4) 0.046(4) 0.031(3) 0.013(3) 0.004(3) 0.004(3)
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Pd1 Se1 . . 86.332(18) y
Br1 Pd1 Br2 . . 172.66(2) y
Se1 Pd1 Br2 . . 92.395(17) y
Br1 Pd1 Se2 . . 100.149(18) y
Se1 Pd1 Se2 . . 172.54(2) y
Br2 Pd1 Se2 . . 80.706(17) y
P1 Se1 Pd1 . . 108.83(3) y
P2 Se2 Pd1 . . 119.30(4) y
C3 P1 C2 . . 107.14(19) ?
C3 P1 C1 . . 113.37(19) ?
C2 P1 C1 . . 112.42(19) ?
C3 P1 Se1 . . 109.36(14) y
C2 P1 Se1 . . 111.31(13) y
C1 P1 Se1 . . 103.26(14) y
C5 P2 C6 . . 108.7(2) ?
C5 P2 C4 . . 110.2(2) ?
C6 P2 C4 . . 112.0(2) ?
C5 P2 Se2 . . 113.36(14) ?
C6 P2 Se2 . . 109.52(16) ?
C4 P2 Se2 . . 103.04(16) ?
C11 C1 C13 . . 110.1(4) ?
C11 C1 C12 . . 107.5(4) ?
C13 C1 C12 . . 107.5(4) ?
C11 C1 P1 . . 109.7(3) ?
C13 C1 P1 . . 112.2(3) ?
C12 C1 P1 . . 109.7(3) ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C21 C2 C22 . . 107.8(3) ?
C21 C2 C23 . . 108.5(3) ?
C22 C2 C23 . . 108.8(3) ?
C21 C2 P1 . . 111.7(3) ?
C22 C2 P1 . . 108.2(3) ?
C23 C2 P1 . . 111.7(3) ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C32 C3 C31 . . 109.2(4) ?
C32 C3 P1 . . 118.6(3) ?
C31 C3 P1 . . 113.2(3) ?
C32 C3 H3 . . 104.8 ?
C31 C3 H3 . . 104.8 ?
P1 C3 H3 . . 104.8 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C41 C4 C43 . . 107.5(5) ?
C41 C4 C42 . . 110.3(5) ?
C43 C4 C42 . . 107.1(5) ?
C41 C4 P2 . . 107.4(3) ?
C43 C4 P2 . . 111.4(3) ?
C42 C4 P2 . . 113.0(4) ?
C4 C41 H41A . . 109.5 ?
C4 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C4 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C4 C42 H42A . . 109.5 ?
C4 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C4 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C4 C43 H43A . . 109.5 ?
C4 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C4 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C52 C5 C51 . . 109.8(4) ?
C52 C5 P2 . . 114.3(3) ?
C51 C5 P2 . . 116.4(3) ?
C52 C5 H5 . . 105.0 ?
C51 C5 H5 . . 105.0 ?
P2 C5 H5 . . 105.0 ?
C5 C51 H51A . . 109.5 ?
C5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C5 C52 H52A . . 109.5 ?
C5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C61 C6 C62 . . 108.2(5) ?
C61 C6 C63 . . 108.7(5) ?
C62 C6 C63 . . 106.5(5) ?
C61 C6 P2 . . 113.6(4) ?
C62 C6 P2 . . 109.6(3) ?
C63 C6 P2 . . 110.0(4) ?
C6 C61 H61A . . 109.5 ?
C6 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C6 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C6 C62 H62A . . 109.5 ?
C6 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C6 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C6 C63 H63A . . 109.5 ?
C6 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C6 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
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
Pd1 Br1 . 2.4395(5) y
Pd1 Se1 . 2.4416(5) y
Pd1 Br2 . 2.4503(5) y
Pd1 Se2 . 2.4628(5) y
Se1 P1 . 2.1890(11) y
Se2 P2 . 2.1935(12) y
P1 C3 . 1.847(4) y
P1 C2 . 1.879(4) ?
P1 C1 . 1.886(4) ?
P2 C5 . 1.846(5) ?
P2 C6 . 1.871(5) ?
P2 C4 . 1.899(5) ?
C1 C11 . 1.534(6) ?
C1 C13 . 1.534(6) ?
C1 C12 . 1.549(6) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C2 C21 . 1.534(6) ?
C2 C22 . 1.544(6) ?
C2 C23 . 1.544(6) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C3 C32 . 1.541(6) ?
C3 C31 . 1.541(6) ?
C3 H3 . 1.0000 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C4 C41 . 1.524(7) ?
C4 C43 . 1.524(7) ?
C4 C42 . 1.536(7) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C5 C52 . 1.529(6) ?
C5 C51 . 1.530(6) ?
C5 H5 . 1.0000 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C6 C61 . 1.517(7) ?
C6 C62 . 1.517(7) ?
C6 C63 . 1.549(7) ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
C63 H63A . 0.9800 ?
C63 H63B . 0.9800 ?
C63 H63C . 0.9800 ?
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
C11 H11B Se1 . 0.98 3.07 3.630(4) 117.4 yes
C12 H12C Se1 . 0.98 2.74 3.286(5) 116.0 yes
C21 H21C Br1 . 0.98 2.88 3.843(4) 168.0 yes
C21 H21C Se1 . 0.98 2.94 3.491(4) 116.5 yes
C22 H22A Pd1 . 0.98 2.73 3.641(4) 155.4 yes
C3 H3 Br2 . 1.00 2.84 3.678(4) 142.0 yes
C31 H31B Se1 . 0.98 3.00 3.612(5) 121.6 yes
C41 H41C Se2 . 0.98 3.05 3.610(6) 117.6 yes
C43 H43A Se2 . 0.98 2.70 3.307(5) 120.2 yes
C5 H5 Br1 . 1.00 2.90 3.588(5) 127.0 yes
C51 H51C Br1 3_666 0.98 2.87 3.706(5) 143.8 yes
C52 H52B Br1 . 0.98 3.01 3.558(6) 116.4 yes
C52 H52B Se2 . 0.98 2.96 3.545(6) 119.7 yes
C62 H62B Se2 . 0.98 2.89 3.481(6) 119.9 yes
C62 H62C Br1 . 0.98 3.03 3.678(6) 124.4 yes
C63 H63A Se1 4_575 0.98 3.09 4.032(6) 161.6 yes
C63 H63A Pd1 4_575 0.98 3.03 3.918(6) 150.6 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Br1 Pd1 Se1 P1 . . . . -116.19(3) ?
Br2 Pd1 Se1 P1 . . . . 71.05(3) ?
Br1 Pd1 Se2 P2 . . . . 23.37(4) ?
Br2 Pd1 Se2 P2 . . . . -164.03(4) ?
Pd1 Se1 P1 C3 . . . . -74.90(14) ?
Pd1 Se1 P1 C2 . . . . 43.29(15) ?
Pd1 Se1 P1 C1 . . . . 164.12(14) ?
Pd1 Se2 P2 C5 . . . . -54.43(18) ?
Pd1 Se2 P2 C6 . . . . 67.15(18) ?
Pd1 Se2 P2 C4 . . . . -173.53(16) ?
C3 P1 C1 C11 . . . . 169.6(3) ?
C2 P1 C1 C11 . . . . 47.9(4) ?
Se1 P1 C1 C11 . . . . -72.2(3) ?
C3 P1 C1 C13 . . . . 47.0(4) ?
C2 P1 C1 C13 . . . . -74.7(4) ?
Se1 P1 C1 C13 . . . . 165.2(3) ?
C3 P1 C1 C12 . . . . -72.5(3) ?
C2 P1 C1 C12 . . . . 165.8(3) ?
Se1 P1 C1 C12 . . . . 45.7(3) ?
C3 P1 C2 C21 . . . . 158.5(3) ?
C1 P1 C2 C21 . . . . -76.3(3) ?
Se1 P1 C2 C21 . . . . 38.9(3) ?
C3 P1 C2 C22 . . . . 40.0(3) ?
C1 P1 C2 C22 . . . . 165.2(3) ?
Se1 P1 C2 C22 . . . . -79.5(3) ?
C3 P1 C2 C23 . . . . -79.7(3) ?
C1 P1 C2 C23 . . . . 45.5(4) ?
Se1 P1 C2 C23 . . . . 160.8(3) ?
C2 P1 C3 C32 . . . . 54.0(4) ?
C1 P1 C3 C32 . . . . -70.6(4) ?
Se1 P1 C3 C32 . . . . 174.8(3) ?
C2 P1 C3 C31 . . . . -176.0(3) ?
C1 P1 C3 C31 . . . . 59.4(4) ?
Se1 P1 C3 C31 . . . . -55.2(3) ?
C5 P2 C4 C41 . . . . -47.9(4) ?
C6 P2 C4 C41 . . . . -169.0(4) ?
Se2 P2 C4 C41 . . . . 73.4(4) ?
C5 P2 C4 C43 . . . . -165.3(4) ?
C6 P2 C4 C43 . . . . 73.5(4) ?
Se2 P2 C4 C43 . . . . -44.1(4) ?
C5 P2 C4 C42 . . . . 74.0(4) ?
C6 P2 C4 C42 . . . . -47.1(5) ?
Se2 P2 C4 C42 . . . . -164.7(4) ?
C6 P2 C5 C52 . . . . -156.7(4) ?
C4 P2 C5 C52 . . . . 80.3(4) ?
Se2 P2 C5 C52 . . . . -34.6(4) ?
C6 P2 C5 C51 . . . . 73.6(4) ?
C4 P2 C5 C51 . . . . -49.4(4) ?
Se2 P2 C5 C51 . . . . -164.3(3) ?
C5 P2 C6 C61 . . . . -45.5(5) ?
C4 P2 C6 C61 . . . . 76.5(5) ?
Se2 P2 C6 C61 . . . . -169.9(4) ?
C5 P2 C6 C62 . . . . 75.6(4) ?
C4 P2 C6 C62 . . . . -162.4(4) ?
Se2 P2 C6 C62 . . . . -48.7(4) ?
C5 P2 C6 C63 . . . . -167.7(4) ?
C4 P2 C6 C63 . . . . -45.7(4) ?
Se2 P2 C6 C63 . . . . 68.0(4) ?