#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007210.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_7007210
loop_
_publ_author_name
'Shi, Weifeng'
'Shafaei-Fallah, Maryam'
'Anson, Christopher E.'
'Rothenberger, Alexander'
_publ_section_title
;
 Polymeric arrangements of P-Se anions and a first insight into their
 reactivity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2979
_journal_page_last               2983
_journal_paper_doi               10.1039/b601704e
_journal_year                    2006
_chemical_formula_sum            'C28 H42 K2 O4 P2 Se6'
_chemical_formula_weight         1056.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.654(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6326(7)
_cell_length_b                   19.9940(10)
_cell_length_c                   15.4290(10)
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3889.1(4)
_computing_cell_refinement       'kuma ccd'
_computing_data_collection       'kuma ccd'
_computing_data_reduction        'kuma ccd'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.672
_diffrn_measurement_device_type  'stoe stadi 4'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29272
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.84
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    5.971
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8957
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                5506
_reflns_number_total             8957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601704e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.07451(12) 0.47568(8) 0.12370(11) 0.0303(3) Uani 1 1 d . . .
K2 K 0.43091(11) 0.58981(8) -0.04810(10) 0.0298(3) Uani 1 1 d . . .
P1 P 0.10056(13) 0.64519(8) 0.02372(12) 0.0236(4) Uani 1 1 d . A .
P2 P 0.40975(13) 0.53917(9) 0.18405(12) 0.0246(4) Uani 1 1 d . A .
Se1 Se 0.16736(5) 0.57291(4) -0.05757(5) 0.02839(18) Uani 1 1 d . . .
Se2 Se -0.06273(5) 0.63462(4) 0.04745(5) 0.0335(2) Uani 1 1 d . . .
Se3 Se 0.16836(5) 0.64119(3) 0.16452(5) 0.02790(18) Uani 1 1 d . A .
Se4 Se 0.35227(5) 0.64610(3) 0.15659(5) 0.02724(18) Uani 1 1 d . A .
Se5 Se 0.33550(5) 0.46680(3) 0.10025(5) 0.02859(18) Uani 1 1 d . . .
Se6 Se 0.57505(5) 0.55634(4) 0.17435(6) 0.0367(2) Uani 1 1 d . . .
C1 C 0.1289(6) 0.7294(4) -0.0127(5) 0.0302(16) Uani 1 1 d . . .
C2 C 0.0692(7) 0.7826(4) 0.0142(6) 0.0408(19) Uani 1 1 d . A .
H2A H 0.0154 0.7758 0.0536 0.049 Uiso 1 1 calc R . .
C3 C 0.0890(8) 0.8445(4) -0.0168(7) 0.055(3) Uani 1 1 d . . .
H3A H 0.0472 0.8808 0.0012 0.067 Uiso 1 1 calc R A .
C4 C 0.1667(8) 0.8571(4) -0.0728(7) 0.053(3) Uani 1 1 d . A .
H4A H 0.1771 0.9011 -0.0940 0.064 Uiso 1 1 calc R . .
C5 C 0.2296(7) 0.8049(4) -0.0981(6) 0.046(2) Uani 1 1 d . . .
H5A H 0.2853 0.8127 -0.1354 0.055 Uiso 1 1 calc R A .
C6 C 0.2099(5) 0.7405(4) -0.0678(5) 0.0313(16) Uani 1 1 d . A .
H6A H 0.2521 0.7041 -0.0849 0.038 Uiso 1 1 calc R . .
C7 C 0.3769(5) 0.5253(4) 0.2970(5) 0.0291(15) Uani 1 1 d . . .
C8 C 0.3035(5) 0.4777(4) 0.3158(5) 0.0282(15) Uani 1 1 d . A .
H8A H 0.2654 0.4536 0.2708 0.034 Uiso 1 1 calc R . .
C9 C 0.2868(6) 0.4658(4) 0.4031(5) 0.0397(19) Uani 1 1 d . . .
H9A H 0.2373 0.4324 0.4172 0.048 Uiso 1 1 calc R A .
C10 C 0.3388(6) 0.5004(4) 0.4688(5) 0.0386(18) Uani 1 1 d . A .
H10A H 0.3258 0.4916 0.5277 0.046 Uiso 1 1 calc R . .
C11 C 0.4119(6) 0.5492(4) 0.4474(5) 0.0405(19) Uani 1 1 d . . .
H11A H 0.4494 0.5739 0.4921 0.049 Uiso 1 1 calc R A .
C12 C 0.4297(6) 0.5615(4) 0.3623(5) 0.0339(16) Uani 1 1 d . A .
H12A H 0.4786 0.5953 0.3482 0.041 Uiso 1 1 calc R . .
O1 O -0.0364(5) 0.5101(3) 0.2628(4) 0.0615(18) Uani 1 1 d . A .
C13 C -0.0257(11) 0.4866(9) 0.3457(8) 0.118(6) Uani 1 1 d . . .
H13A H 0.0388 0.5061 0.3756 0.142 Uiso 1 1 calc R A .
H13B H -0.0171 0.4374 0.3448 0.142 Uiso 1 1 calc R . .
C14 C -0.1153(8) 0.5032(7) 0.3923(7) 0.074(3) Uani 1 1 d . A .
H14A H -0.0931 0.5189 0.4516 0.089 Uiso 1 1 calc R . .
H14B H -0.1625 0.4640 0.3967 0.089 Uiso 1 1 calc R . .
C15 C -0.1683(10) 0.5561(6) 0.3424(7) 0.079(4) Uani 1 1 d . . .
H15A H -0.1439 0.6007 0.3632 0.095 Uiso 1 1 calc R A .
H15B H -0.2462 0.5532 0.3453 0.095 Uiso 1 1 calc R . .
C16 C -0.1370(11) 0.5433(8) 0.2550(7) 0.119(7) Uani 1 1 d . A .
H16A H -0.1903 0.5147 0.2231 0.143 Uiso 1 1 calc R . .
H16B H -0.1311 0.5859 0.2229 0.143 Uiso 1 1 calc R . .
O2 O 0.1122(11) 0.3590(6) 0.2254(13) 0.0424(18) Uiso 0.50 1 d PD A 1
C17 C 0.0213(10) 0.3147(7) 0.2286(12) 0.036(4) Uiso 0.50 1 d PD A 1
H17A H -0.0362 0.3293 0.1862 0.043 Uiso 0.50 1 calc PR A 1
H17B H -0.0060 0.3153 0.2873 0.043 Uiso 0.50 1 calc PR A 1
C18 C 0.0573(12) 0.2461(7) 0.2070(13) 0.044(4) Uiso 0.50 1 d PD A 1
H18A H 0.0567 0.2390 0.1434 0.053 Uiso 0.50 1 calc PR A 1
H18B H 0.0137 0.2112 0.2332 0.053 Uiso 0.50 1 calc PR A 1
C19 C 0.1693(10) 0.2478(6) 0.2485(11) 0.034(3) Uiso 0.50 1 d PD A 1
H19A H 0.1701 0.2332 0.3099 0.041 Uiso 0.50 1 calc PR A 1
H19B H 0.2162 0.2179 0.2171 0.041 Uiso 0.50 1 calc PR A 1
C20 C 0.2055(11) 0.3188(7) 0.2429(15) 0.046(5) Uiso 0.50 1 d PD A 1
H20A H 0.2431 0.3327 0.2982 0.056 Uiso 0.50 1 calc PR A 1
H20B H 0.2543 0.3239 0.1956 0.056 Uiso 0.50 1 calc PR A 1
O2A O 0.1182(12) 0.3678(6) 0.2356(13) 0.0424(18) Uiso 0.50 1 d PD A 2
C17A C 0.0254(14) 0.3323(9) 0.2569(17) 0.066(7) Uiso 0.50 1 d PD A 2
H17C H -0.0375 0.3522 0.2251 0.079 Uiso 0.50 1 calc PR A 2
H17D H 0.0161 0.3367 0.3198 0.079 Uiso 0.50 1 calc PR A 2
C18A C 0.0329(13) 0.2594(8) 0.2338(15) 0.054(5) Uiso 0.50 1 d PD A 2
H18C H 0.0287 0.2308 0.2859 0.065 Uiso 0.50 1 calc PR A 2
H18D H -0.0244 0.2465 0.1903 0.065 Uiso 0.50 1 calc PR A 2
C19A C 0.1378(16) 0.2540(10) 0.1978(18) 0.088(8) Uiso 0.50 1 d PD A 2
H19C H 0.1294 0.2426 0.1353 0.105 Uiso 0.50 1 calc PR A 2
H19D H 0.1797 0.2181 0.2281 0.105 Uiso 0.50 1 calc PR A 2
C20A C 0.1943(12) 0.3197(8) 0.2096(15) 0.047(5) Uiso 0.50 1 d PD A 2
H20C H 0.2533 0.3157 0.2547 0.056 Uiso 0.50 1 calc PR A 2
H20D H 0.2238 0.3337 0.1546 0.056 Uiso 0.50 1 calc PR A 2
O3 O 0.3882(4) 0.6636(3) -0.1981(3) 0.0381(13) Uani 1 1 d . A .
C21 C 0.3004(7) 0.6561(5) -0.2601(6) 0.054(2) Uani 1 1 d . . .
H21A H 0.2588 0.6980 -0.2642 0.064 Uiso 1 1 calc R A .
H21B H 0.2534 0.6198 -0.2417 0.064 Uiso 1 1 calc R . .
C22 C 0.3389(9) 0.6403(8) -0.3431(8) 0.098(5) Uani 1 1 d . A .
H22A H 0.3164 0.6748 -0.3865 0.118 Uiso 1 1 calc R . .
H22B H 0.3117 0.5963 -0.3637 0.118 Uiso 1 1 calc R . .
C23 C 0.4586(9) 0.6388(8) -0.3290(7) 0.094(5) Uani 1 1 d . . .
H23A H 0.4850 0.5922 -0.3279 0.113 Uiso 1 1 calc R A .
H23B H 0.4919 0.6634 -0.3759 0.113 Uiso 1 1 calc R . .
C24 C 0.4825(7) 0.6707(6) -0.2466(6) 0.055(3) Uani 1 1 d . A .
H24A H 0.4993 0.7186 -0.2549 0.066 Uiso 1 1 calc R . .
H24B H 0.5441 0.6489 -0.2153 0.066 Uiso 1 1 calc R . .
O4 O 0.5504(4) 0.7018(3) -0.0224(4) 0.0537(16) Uani 1 1 d D A .
C25 C 0.5234(6) 0.7689(4) -0.0481(7) 0.057(3) Uani 1 1 d D . .
H25A H 0.4774 0.7894 -0.0059 0.069 Uiso 1 1 calc R A .
H25B H 0.4846 0.7689 -0.1060 0.069 Uiso 1 1 calc R . .
C26 C 0.6233(7) 0.8073(5) -0.0513(8) 0.071(3) Uani 1 1 d D A .
H26A H 0.6131 0.8546 -0.0350 0.085 Uiso 1 1 calc R . .
H26B H 0.6510 0.8054 -0.1099 0.085 Uiso 1 1 calc R . .
C27 C 0.6971(7) 0.7716(5) 0.0151(8) 0.068(3) Uani 1 1 d D . .
H27A H 0.7689 0.7672 -0.0066 0.082 Uiso 1 1 calc R A .
H27B H 0.7028 0.7969 0.0704 0.082 Uiso 1 1 calc R . .
C28 C 0.6496(7) 0.7043(5) 0.0283(8) 0.073(3) Uani 1 1 d D A .
H28A H 0.6977 0.6689 0.0093 0.087 Uiso 1 1 calc R . .
H28B H 0.6379 0.6973 0.0905 0.087 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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O2A 78.4(4) . . ?
O1 K1 O2 81.2(4) . . ?
O2A K1 O2 4.9(7) . . ?
O1 K1 Se1 78.79(16) . 3_565 ?
O2A K1 Se1 96.1(3) . 3_565 ?
O2 K1 Se1 92.8(3) . 3_565 ?
O1 K1 Se5 131.19(17) . . ?
O2A K1 Se5 82.5(3) . . ?
O2 K1 Se5 83.4(3) . . ?
Se1 K1 Se5 148.14(6) 3_565 . ?
O1 K1 Se2 140.16(17) . 3_565 ?
O2A K1 Se2 88.6(4) . 3_565 ?
O2 K1 Se2 84.0(4) . 3_565 ?
Se1 K1 Se2 65.18(3) 3_565 3_565 ?
Se5 K1 Se2 82.96(4) . 3_565 ?
O1 K1 Se3 78.95(16) . . ?
O2A K1 Se3 123.9(3) . . ?
O2 K1 Se3 128.7(3) . . ?
Se1 K1 Se3 128.25(5) 3_565 . ?
Se5 K1 Se3 75.46(3) . . ?
Se2 K1 Se3 136.94(5) 3_565 . ?
O1 K1 Se1 132.37(15) . . ?
O2A K1 Se1 145.2(3) . . ?
O2 K1 Se1 144.1(3) . . ?
Se1 K1 Se1 104.79(4) 3_565 . ?
Se5 K1 Se1 65.13(3) . . ?
Se2 K1 Se1 75.76(4) 3_565 . ?
Se3 K1 Se1 61.43(3) . . ?
O1 K1 P1 99.16(15) . . ?
O2A K1 P1 158.9(3) . . ?
O2 K1 P1 163.0(3) . . ?
Se1 K1 P1 104.03(5) 3_565 . ?
Se5 K1 P1 83.71(4) . . ?
Se2 K1 P1 105.35(5) 3_565 . ?
Se3 K1 P1 36.35(3) . . ?
Se1 K1 P1 33.29(3) . . ?
O1 K1 Se2 77.53(14) . . ?
O2A K1 Se2 155.7(3) . . ?
O2 K1 Se2 157.4(3) . . ?
Se1 K1 Se2 75.75(4) 3_565 . ?
Se5 K1 Se2 116.60(4) . . ?
Se2 K1 Se2 107.73(4) 3_565 . ?
Se3 K1 Se2 54.05(3) . . ?
Se1 K1 Se2 58.50(3) . . ?
P1 K1 Se2 32.88(3) . . ?
O1 K1 K1 115.35(16) . 3_565 ?
O2A K1 K1 142.0(4) . 3_565 ?
O2 K1 K1 137.1(4) . 3_565 ?
Se1 K1 K1 56.18(4) 3_565 3_565 ?
Se5 K1 K1 107.31(6) . 3_565 ?
Se2 K1 K1 57.51(4) 3_565 3_565 ?
Se3 K1 K1 93.99(5) . 3_565 ?
Se1 K1 K1 48.61(3) . 3_565 ?
P1 K1 K1 57.99(4) . 3_565 ?
Se2 K1 K1 50.22(3) . 3_565 ?
O4 K2 O3 76.07(18) . . ?
O4 K2 Se5 79.73(14) . 3_665 ?
O3 K2 Se5 96.22(11) . 3_665 ?
O4 K2 Se1 129.26(14) . . ?
O3 K2 Se1 82.93(11) . . ?
Se5 K2 Se1 148.98(6) 3_665 . ?
O4 K2 Se6 139.44(15) . 3_665 ?
O3 K2 Se6 89.07(12) . 3_665 ?
Se5 K2 Se6 64.41(3) 3_665 3_665 ?
Se1 K2 Se6 84.58(4) . 3_665 ?
O4 K2 Se4 78.07(15) . . ?
O3 K2 Se4 121.57(12) . . ?
Se5 K2 Se4 128.97(5) 3_665 . ?
Se1 K2 Se4 74.73(3) . . ?
Se6 K2 Se4 139.43(5) 3_665 . ?
O4 K2 Se5 132.27(15) . . ?
O3 K2 Se5 146.73(12) . . ?
Se5 K2 Se5 105.04(4) 3_665 . ?
Se1 K2 Se5 65.65(3) . . ?
Se6 K2 Se5 77.81(4) 3_665 . ?
Se4 K2 Se5 61.96(3) . . ?
O4 K2 P2 98.98(15) . . ?
O3 K2 P2 157.05(12) . . ?
Se5 K2 P2 105.02(5) 3_665 . ?
Se1 K2 P2 83.27(4) . . ?
Se6 K2 P2 107.76(5) 3_665 . ?
Se4 K2 P2 36.41(3) . . ?
Se5 K2 P2 33.38(3) . . ?
O4 K2 Se6 77.63(14) . . ?
O3 K2 Se6 153.64(12) . . ?
Se5 K2 Se6 77.18(3) 3_665 . ?
Se1 K2 Se6 115.85(4) . . ?
Se6 K2 Se6 110.06(4) 3_665 . ?
Se4 K2 Se6 53.44(3) . . ?
Se5 K2 Se6 58.28(3) . . ?
P2 K2 Se6 32.59(3) . . ?
O4 K2 K2 115.90(14) . 3_665 ?
O3 K2 K2 143.28(13) . 3_665 ?
Se5 K2 K2 55.87(3) 3_665 3_665 ?
Se1 K2 K2 108.54(6) . 3_665 ?
Se6 K2 K2 58.71(4) 3_665 3_665 ?
Se4 K2 K2 95.15(5) . 3_665 ?
Se5 K2 K2 49.17(3) . 3_665 ?
P2 K2 K2 59.15(4) . 3_665 ?
Se6 K2 K2 51.36(4) . 3_665 ?
C1 P1 Se1 110.7(2) . . ?
C1 P1 Se2 110.9(2) . . ?
Se1 P1 Se2 117.39(8) . . ?
C1 P1 Se3 104.9(2) . . ?
Se1 P1 Se3 113.50(8) . . ?
Se2 P1 Se3 98.14(8) . . ?
C1 P1 K1 171.6(2) . . ?
Se1 P1 K1 71.11(5) . . ?
Se2 P1 K1 74.21(6) . . ?
Se3 P1 K1 67.32(5) . . ?
C7 P2 Se5 110.9(2) . . ?
C7 P2 Se6 111.9(2) . . ?
Se5 P2 Se6 117.69(9) . . ?
C7 P2 Se4 103.2(2) . . ?
Se5 P2 Se4 113.70(8) . . ?
Se6 P2 Se4 97.89(7) . . ?
C7 P2 K2 168.8(2) . . ?
Se5 P2 K2 69.95(6) . . ?
Se6 P2 K2 76.08(6) . . ?
Se4 P2 K2 67.16(5) . . ?
P1 Se1 K1 89.31(6) . 3_565 ?
P1 Se1 K2 109.75(6) . . ?
K1 Se1 K2 160.47(5) 3_565 . ?
P1 Se1 K1 75.60(6) . . ?
K1 Se1 K1 75.21(4) 3_565 . ?
K2 Se1 K1 112.79(4) . . ?
P1 Se2 K1 85.78(6) . 3_565 ?
P1 Se2 K1 72.90(5) . . ?
K1 Se2 K1 72.27(4) 3_565 . ?
P1 Se3 Se4 105.21(5) . . ?
P1 Se3 K1 76.34(5) . . ?
Se4 Se3 K1 110.55(4) . . ?
P2 Se4 Se3 104.82(5) . . ?
P2 Se4 K2 76.43(6) . . ?
Se3 Se4 K2 111.62(4) . . ?
P2 Se5 K2 90.86(6) . 3_665 ?
P2 Se5 K1 107.38(6) . . ?
K2 Se5 K1 161.00(4) 3_665 . ?
P2 Se5 K2 76.68(6) . . ?
K2 Se5 K2 74.96(4) 3_665 . ?
K1 Se5 K2 113.75(4) . . ?
P2 Se6 K2 85.32(6) . 3_665 ?
P2 Se6 K2 71.33(6) . . ?
K2 Se6 K2 69.94(4) 3_665 . ?
C2 C1 C6 119.9(7) . . ?
C2 C1 P1 119.8(6) . . ?
C6 C1 P1 120.3(6) . . ?
C3 C2 C1 118.6(8) . . ?
C2 C3 C4 123.1(9) . . ?
C3 C4 C5 119.0(8) . . ?
C4 C5 C6 118.9(8) . . ?
C1 C6 C5 120.4(7) . . ?
C8 C7 C12 120.9(7) . . ?
C8 C7 P2 120.1(6) . . ?
C12 C7 P2 119.0(6) . . ?
C7 C8 C9 117.8(7) . . ?
C10 C9 C8 122.4(7) . . ?
C9 C10 C11 118.3(7) . . ?
C12 C11 C10 120.3(8) . . ?
C11 C12 C7 120.3(7) . . ?
C13 O1 C16 105.9(8) . . ?
C13 O1 K1 128.9(6) . . ?
C16 O1 K1 123.2(6) . . ?
O1 C13 C14 111.1(9) . . ?
C13 C14 C15 105.0(9) . . ?
C14 C15 C16 102.8(9) . . ?
O1 C16 C15 107.2(9) . . ?
C20 O2 C17 107.0(10) . . ?
C20 O2 K1 132.1(11) . . ?
C17 O2 K1 114.6(10) . . ?
O2 C17 C18 107.6(10) . . ?
C17 C18 C19 100.0(10) . . ?
C20 C19 C18 106.0(11) . . ?
O2 C20 C19 107.0(10) . . ?
C17A O2A C20A 107.9(11) . . ?
C17A O2A K1 113.2(13) . . ?
C20A O2A K1 117.0(13) . . ?
O2A C17A C18A 111.2(12) . . ?
C19A C18A C17A 103.4(12) . . ?
C18A C19A C20A 108.7(12) . . ?
O2A C20A C19A 107.4(11) . . ?
C21 O3 C24 107.1(6) . . ?
C21 O3 K2 127.3(5) . . ?
C24 O3 K2 111.1(4) . . ?
O3 C21 C22 109.1(8) . . ?
C21 C22 C23 105.6(9) . . ?
C24 C23 C22 105.6(8) . . ?
C23 C24 O3 106.2(8) . . ?
C25 O4 C28 107.6(6) . . ?
C25 O4 K2 127.7(5) . . ?
C28 O4 K2 124.5(5) . . ?
O4 C25 C26 107.8(7) . . ?
C25 C26 C27 102.8(8) . . ?
C28 C27 C26 106.2(7) . . ?
O4 C28 C27 107.6(7) . . ?
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
K1 O1 2.726(6) . ?
K1 O2A 2.796(17) . ?
K1 O2 2.834(16) . ?
K1 Se1 3.3051(16) 3_565 ?
K1 Se5 3.3443(16) . ?
K1 Se2 3.4365(18) 3_565 ?
K1 Se3 3.5577(17) . ?
K1 Se1 3.6599(17) . ?
K1 P1 3.747(2) . ?
K1 Se2 3.7720(17) . ?
K1 K1 4.260(3) 3_565 ?
K2 O4 2.716(6) . ?
K2 O3 2.769(6) . ?
K2 Se5 3.3074(16) 3_665 ?
K2 Se1 3.3403(16) . ?
K2 Se6 3.5099(18) 3_665 ?
K2 Se4 3.5535(17) . ?
K2 Se5 3.6183(17) . ?
K2 P2 3.748(2) . ?
K2 Se6 3.8402(18) . ?
K2 K2 4.221(3) 3_665 ?
P1 C1 1.818(7) . ?
P1 Se1 2.1233(19) . ?
P1 Se2 2.1283(18) . ?
P1 Se3 2.285(2) . ?
P2 C7 1.839(7) . ?
P2 Se5 2.1192(19) . ?
P2 Se6 2.1309(18) . ?
P2 Se4 2.2889(18) . ?
Se1 K1 3.3051(16) 3_565 ?
Se2 K1 3.4365(18) 3_565 ?
Se3 Se4 2.3364(10) . ?
Se5 K2 3.3073(16) 3_665 ?
Se6 K2 3.5099(18) 3_665 ?
C1 C2 1.382(10) . ?
C1 C6 1.388(10) . ?
C2 C3 1.356(12) . ?
C3 C4 1.372(13) . ?
C4 C5 1.383(13) . ?
C5 C6 1.398(10) . ?
C7 C8 1.371(9) . ?
C7 C12 1.378(10) . ?
C8 C9 1.398(10) . ?
C9 C10 1.360(12) . ?
C10 C11 1.397(12) . ?
C11 C12 1.368(11) . ?
O1 C13 1.361(13) . ?
O1 C16 1.432(12) . ?
C13 C14 1.418(14) . ?
C14 C15 1.447(14) . ?
C15 C16 1.452(14) . ?
O2 C20 1.438(14) . ?
O2 C17 1.453(13) . ?
C17 C18 1.490(16) . ?
C18 C19 1.516(15) . ?
C19 C20 1.496(15) . ?
O2A C17A 1.426(14) . ?
O2A C20A 1.434(14) . ?
C17A C18A 1.504(17) . ?
C18A C19A 1.474(16) . ?
C19A C20A 1.501(16) . ?
O3 C21 1.426(10) . ?
O3 C24 1.454(9) . ?
C21 C22 1.433(14) . ?
C22 C23 1.515(16) . ?
C23 C24 1.437(14) . ?
O4 C25 1.433(9) . ?
O4 C28 1.435(9) . ?
C25 C26 1.481(11) . ?
C26 C27 1.519(12) . ?
C27 C28 1.492(11) . ?
