#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017405.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_7017405
loop_
_publ_author_name
'Izod, Keith'
'Watson, James M.'
'Clegg, William'
'Harrington, Ross W.'
_publ_section_title
;
 Synthesis, structures and stabilities of thioanisole-functionalised
 phosphido-borane complexes of the alkali metals.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11712
_journal_page_last               11718
_journal_paper_doi               10.1039/c1dt11368b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H104 B2 K2 N6 P2 S2 Si4'
_chemical_formula_sum            'C46 H104 B2 K2 N6 P2 S2 Si4'
_chemical_formula_weight         1079.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.977(4)
_cell_angle_beta                 108.829(5)
_cell_angle_gamma                105.691(5)
_cell_formula_units_Z            1
_cell_length_a                   11.1081(6)
_cell_length_b                   12.0772(7)
_cell_length_c                   14.3398(7)
_cell_measurement_reflns_used    5761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.21
_cell_measurement_theta_min      3.44
_cell_volume                     1658.67(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance Ultra optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        62.29
_diffrn_reflns_theta_max         62.29
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00075(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0315
_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)+(0.0465P)²+0.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                4426
_reflns_number_total             5133
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt11368b.txt
_cod_data_source_block           ki450_compound_12
_cod_original_cell_volume        1658.67(15)
_cod_database_code               7017405
#BEGIN Tags that were not found in dictionaries:
_computing_special_details
;
TITL ki450 in P-1
CELL 1.54178 11.1081 12.0772 14.3398 101.977 108.829 105.691
ZERR 1.00 0.0006 0.0007 0.0007 0.004 0.005 0.005
LATT 1
SFAC C H B N SI P S K
UNIT 46 104 2 6 4 2 2 2

REM colourless block
SIZE 0.30 0.20 0.20
TEMP -123

L.S. 8
ACTA
BOND $H
FMAP 2
PLAN 10
EQIV $1 -x+1, -y+1, -z+1
BIND K H1A_$1
BIND K H1B_$1
BIND K H1C_$1
FREE K B
FREE K B_$1
FREE B K_$1

WGHT 0.046500 0.573400
EXTI 0.000748
FVAR 0.24898
K 8 0.336992 0.364815 0.364082 11.00000 0.02765 0.02629 =
0.02278 0.00592 0.00661 0.00755
P 6 0.369206 0.642568 0.293321 11.00000 0.02119 0.02160 =
0.02097 0.00856 0.00994 0.00823
S 7 0.081508 0.514482 0.287531 11.00000 0.02707 0.02642 =
0.05235 0.01195 0.02036 0.00724
SI1 5 0.295360 0.720788 0.099670 11.00000 0.03528 0.03887 =
0.02338 0.01560 0.01057 0.01852
SI2 5 0.593227 0.712614 0.208454 11.00000 0.02716 0.03378 =
0.02883 0.01368 0.01680 0.01204
B 3 0.511000 0.651095 0.423221 11.00000 0.02758 0.02800 =
0.02115 0.01136 0.00867 0.01242
H1A 2 0.570314 0.591523 0.405756 11.00000 0.03956
H1B 2 0.585784 0.748683 0.471517 11.00000 0.03596
H1C 2 0.445659 0.613418 0.464500 11.00000 0.02904
N1 4 0.072851 0.182196 0.311990 11.00000 0.03492 0.03579 =
0.03525 0.01855 0.01953 0.01429
N2 4 0.195441 0.194177 0.154818 11.00000 0.02723 0.02463 =
0.02448 0.00700 0.01039 0.00768
N3 4 0.483597 0.230302 0.284156 11.00000 0.02750 0.03364 =
0.03091 0.01379 0.01289 0.01195
C1 1 0.440996 0.740751 0.223205 11.00000 0.02656 0.02381 =
0.02181 0.00920 0.01178 0.01056
AFIX 13
H1 2 0.474224 0.827094 0.268337 11.00000 -1.20000
AFIX 0
C2 1 0.347865 0.832919 0.033403 11.00000 0.06486 0.06171 =
0.04504 0.03599 0.02790 0.03626
AFIX 137
H2A 2 0.266212 0.837327 -0.016487 11.00000 -1.50000
H2B 2 0.400918 0.806554 -0.003438 11.00000 -1.50000
H2C 2 0.403807 0.913265 0.085625 11.00000 -1.50000
AFIX 0
C3 1 0.229297 0.564116 0.006152 11.00000 0.05890 0.04887 =
0.02893 0.00704 0.00120 0.01881
AFIX 137
H3A 2 0.148894 0.553621 -0.054413 11.00000 -1.50000
H3B 2 0.203945 0.504634 0.040284 11.00000 -1.50000
H3C 2 0.300335 0.551762 -0.016559 11.00000 -1.50000
AFIX 0
C4 1 0.149184 0.747773 0.124890 11.00000 0.03992 0.08057 =
0.03796 0.03285 0.01288 0.03460
AFIX 137
H4A 2 0.083061 0.749627 0.061102 11.00000 -1.50000
H4B 2 0.182960 0.825688 0.180047 11.00000 -1.50000
H4C 2 0.104848 0.682161 0.146752 11.00000 -1.50000
AFIX 0
C5 1 0.636303 0.766963 0.105721 11.00000 0.05019 0.06619 =
0.04931 0.03147 0.03523 0.02532
AFIX 137
H5A 2 0.720686 0.756106 0.105959 11.00000 -1.50000
H5B 2 0.649058 0.853242 0.120155 11.00000 -1.50000
H5C 2 0.561678 0.719943 0.037360 11.00000 -1.50000
AFIX 0
C6 1 0.748251 0.797111 0.332295 11.00000 0.02692 0.05437 =
0.04252 0.01603 0.01476 0.00909
AFIX 137
H6A 2 0.736550 0.764702 0.387352 11.00000 -1.50000
H6B 2 0.761159 0.883528 0.352365 11.00000 -1.50000
H6C 2 0.828439 0.787468 0.322190 11.00000 -1.50000
AFIX 0
C7 1 0.562701 0.546490 0.171563 11.00000 0.04107 0.04073 =
0.04080 0.01244 0.02124 0.02159
AFIX 137
H7A 2 0.542170 0.514442 0.224362 11.00000 -1.50000
H7B 2 0.644563 0.534092 0.167124 11.00000 -1.50000
H7C 2 0.485370 0.503865 0.103866 11.00000 -1.50000
AFIX 0
C8 1 0.287962 0.733054 0.354034 11.00000 0.02222 0.02781 =
0.01924 0.01157 0.00824 0.01161
C9 1 0.347528 0.858658 0.402115 11.00000 0.02231 0.02818 =
0.02632 0.01093 0.00963 0.00866
AFIX 43
H9 2 0.432894 0.901187 0.401868 11.00000 -1.20000
AFIX 0
C10 1 0.286388 0.923391 0.450174 11.00000 0.03528 0.02628 =
0.02922 0.00850 0.01140 0.01493
AFIX 43
H10 2 0.328202 1.009250 0.480722 11.00000 -1.20000
AFIX 0
C11 1 0.164420 0.862323 0.453356 11.00000 0.04078 0.03760 =
0.03832 0.01523 0.02423 0.02426
AFIX 43
H11 2 0.122738 0.906018 0.487412 11.00000 -1.20000
AFIX 0
C12 1 0.102588 0.738081 0.407337 11.00000 0.03362 0.03688 =
0.04486 0.01983 0.02604 0.01760
AFIX 43
H12 2 0.018939 0.696381 0.410490 11.00000 -1.20000
AFIX 0
C13 1 0.162201 0.673054 0.356056 11.00000 0.02795 0.02664 =
0.02953 0.01401 0.01420 0.01216
C14 1 -0.084157 0.480989 0.292836 11.00000 0.03153 0.04249 =
0.07772 0.01961 0.02819 0.00867
AFIX 137
H14A 2 -0.142417 0.396817 0.249563 11.00000 -1.50000
H14B 2 -0.126161 0.536193 0.266831 11.00000 -1.50000
H14C 2 -0.073862 0.491768 0.364996 11.00000 -1.50000
AFIX 0
C15 1 0.011944 0.234403 0.376859 11.00000 0.07332 0.06966 =
0.05273 0.03477 0.04271 0.04256
AFIX 137
H15A 2 0.064223 0.244728 0.449757 11.00000 -1.50000
H15B 2 -0.082603 0.180031 0.354758 11.00000 -1.50000
H15C 2 0.013162 0.313639 0.369784 11.00000 -1.50000
AFIX 0
C16 1 0.082777 0.071518 0.331520 11.00000 0.06071 0.05117 =
0.05982 0.03326 0.02907 0.02939
AFIX 137
H16A 2 0.129048 0.088090 0.406572 11.00000 -1.50000
H16B 2 0.135082 0.041415 0.295844 11.00000 -1.50000
H16C 2 -0.009076 0.010067 0.305376 11.00000 -1.50000
AFIX 0
C17 1 -0.005163 0.163188 0.202628 11.00000 0.02601 0.03664 =
0.04078 0.01624 0.01367 0.00991
AFIX 23
H17A 2 -0.011806 0.241286 0.195276 11.00000 -1.20000
H17B 2 -0.099009 0.105146 0.181004 11.00000 -1.20000
AFIX 0
C18 1 0.055684 0.115151 0.130009 11.00000 0.02781 0.03209 =
0.02937 0.00554 0.00764 0.00382
AFIX 23
H18A 2 0.055512 0.033961 0.133038 11.00000 -1.20000
H18B 2 -0.002948 0.105060 0.057821 11.00000 -1.20000
AFIX 0
C19 1 0.193768 0.293025 0.111081 11.00000 0.03431 0.03360 =
0.03600 0.01416 0.01423 0.01264
AFIX 7
H19A 2 0.287477 0.349934 0.134473 11.00000 -1.50000
H19B 2 0.140045 0.335802 0.134542 11.00000 -1.50000
H19C 2 0.152657 0.259650 0.034887 11.00000 -1.50000
AFIX 0
C20 1 0.272691 0.127096 0.119148 11.00000 0.03772 0.03043 =
0.02536 0.00915 0.01464 0.01364
AFIX 23
H20A 2 0.242036 0.108405 0.042824 11.00000 -1.20000
H20B 2 0.251709 0.048910 0.133442 11.00000 -1.20000
AFIX 0
C21 1 0.425936 0.195009 0.170176 11.00000 0.03652 0.03245 =
0.03366 0.01575 0.02089 0.01702
AFIX 23
H21A 2 0.470589 0.143148 0.143132 11.00000 -1.20000
H21B 2 0.447609 0.269133 0.149927 11.00000 -1.20000
AFIX 0
C22 1 0.628650 0.303834 0.326513 11.00000 0.02928 0.05166 =
0.05143 0.02037 0.01367 0.01535
AFIX 137
H22A 2 0.666493 0.326146 0.402600 11.00000 -1.50000
H22B 2 0.640715 0.377686 0.306626 11.00000 -1.50000
H22C 2 0.676277 0.257112 0.298794 11.00000 -1.50000
AFIX 0
C23 1 0.466710 0.124137 0.319307 11.00000 0.04840 0.04597 =
0.03906 0.02473 0.01902 0.01741
AFIX 137
H23A 2 0.510432 0.150720 0.395506 11.00000 -1.50000
H23B 2 0.509195 0.072864 0.290037 11.00000 -1.50000
H23C 2 0.369171 0.077580 0.295968 11.00000 -1.50000

HKLF 4

REM ki450 in P-1
REM R1 = 0.0315 for 4426 Fo > 4sig(Fo) and 0.0388 for all 5133 data
REM 314 parameters refined using 0 restraints

END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K K 0.33699(4) 0.36482(4) 0.36408(3) 0.02739(12) Uani 1 1 d .
P P 0.36921(4) 0.64257(4) 0.29332(3) 0.02048(13) Uani 1 1 d .
S S 0.08151(5) 0.51448(4) 0.28753(4) 0.03478(14) Uani 1 1 d .
Si1 Si 0.29536(6) 0.72079(5) 0.09967(4) 0.03078(15) Uani 1 1 d .
Si2 Si 0.59323(5) 0.71261(5) 0.20845(4) 0.02760(14) Uani 1 1 d .
B B 0.5110(2) 0.6511(2) 0.42322(16) 0.0248(5) Uani 1 1 d .
H1A H 0.570(2) 0.592(2) 0.4058(17) 0.040(6) Uiso 1 1 d .
H1B H 0.586(2) 0.749(2) 0.4715(16) 0.036(6) Uiso 1 1 d .
H1C H 0.446(2) 0.6134(18) 0.4645(15) 0.029(5) Uiso 1 1 d .
N1 N 0.07285(17) 0.18220(15) 0.31199(13) 0.0323(4) Uani 1 1 d .
N2 N 0.19544(16) 0.19418(14) 0.15482(12) 0.0260(3) Uani 1 1 d .
N3 N 0.48360(16) 0.23030(15) 0.28416(12) 0.0296(4) Uani 1 1 d .
C1 C 0.44100(18) 0.74075(17) 0.22320(14) 0.0229(4) Uani 1 1 d .
H1 H 0.4742 0.8271 0.2683 0.027 Uiso 1 1 calc R
C2 C 0.3479(3) 0.8329(2) 0.03340(19) 0.0495(6) Uani 1 1 d .
H2A H 0.2662 0.8373 -0.0165 0.074 Uiso 1 1 calc R
H2B H 0.4009 0.8066 -0.0034 0.074 Uiso 1 1 calc R
H2C H 0.4038 0.9133 0.0856 0.074 Uiso 1 1 calc R
C3 C 0.2293(3) 0.5641(2) 0.00615(17) 0.0512(6) Uani 1 1 d .
H3A H 0.1489 0.5536 -0.0544 0.077 Uiso 1 1 calc R
H3B H 0.2039 0.5046 0.0403 0.077 Uiso 1 1 calc R
H3C H 0.3003 0.5518 -0.0166 0.077 Uiso 1 1 calc R
C4 C 0.1492(2) 0.7478(3) 0.12489(18) 0.0484(6) Uani 1 1 d .
H4A H 0.0831 0.7496 0.0611 0.073 Uiso 1 1 calc R
H4B H 0.1830 0.8257 0.1800 0.073 Uiso 1 1 calc R
H4C H 0.1048 0.6822 0.1468 0.073 Uiso 1 1 calc R
C5 C 0.6363(3) 0.7670(2) 0.10572(19) 0.0480(6) Uani 1 1 d .
H5A H 0.7207 0.7561 0.1060 0.072 Uiso 1 1 calc R
H5B H 0.6491 0.8532 0.1202 0.072 Uiso 1 1 calc R
H5C H 0.5617 0.7199 0.0374 0.072 Uiso 1 1 calc R
C6 C 0.7483(2) 0.7971(2) 0.33229(17) 0.0423(5) Uani 1 1 d .
H6A H 0.7366 0.7647 0.3874 0.063 Uiso 1 1 calc R
H6B H 0.7612 0.8835 0.3524 0.063 Uiso 1 1 calc R
H6C H 0.8284 0.7875 0.3222 0.063 Uiso 1 1 calc R
C7 C 0.5627(2) 0.5465(2) 0.17156(17) 0.0382(5) Uani 1 1 d .
H7A H 0.5422 0.5144 0.2244 0.057 Uiso 1 1 calc R
H7B H 0.6446 0.5341 0.1671 0.057 Uiso 1 1 calc R
H7C H 0.4854 0.5039 0.1039 0.057 Uiso 1 1 calc R
C8 C 0.28796(18) 0.73305(17) 0.35403(13) 0.0219(4) Uani 1 1 d .
C9 C 0.34753(19) 0.85866(17) 0.40211(14) 0.0254(4) Uani 1 1 d .
H9 H 0.4329 0.9012 0.4019 0.030 Uiso 1 1 calc R
C10 C 0.2864(2) 0.92339(18) 0.45017(15) 0.0299(4) Uani 1 1 d .
H10 H 0.3282 1.0093 0.4807 0.036 Uiso 1 1 calc R
C11 C 0.1644(2) 0.86232(19) 0.45336(16) 0.0339(5) Uani 1 1 d .
H11 H 0.1227 0.9060 0.4874 0.041 Uiso 1 1 calc R
C12 C 0.1026(2) 0.73808(19) 0.40734(16) 0.0335(5) Uani 1 1 d .
H12 H 0.0189 0.6964 0.4105 0.040 Uiso 1 1 calc R
C13 C 0.16220(19) 0.67305(17) 0.35606(15) 0.0260(4) Uani 1 1 d .
C14 C -0.0842(2) 0.4810(2) 0.2928(2) 0.0499(6) Uani 1 1 d .
H14A H -0.1424 0.3968 0.2496 0.075 Uiso 1 1 calc R
H14B H -0.1262 0.5362 0.2668 0.075 Uiso 1 1 calc R
H14C H -0.0739 0.4918 0.3650 0.075 Uiso 1 1 calc R
C15 C 0.0119(3) 0.2344(3) 0.3769(2) 0.0543(7) Uani 1 1 d .
H15A H 0.0642 0.2447 0.4498 0.081 Uiso 1 1 calc R
H15B H -0.0826 0.1800 0.3548 0.081 Uiso 1 1 calc R
H15C H 0.0132 0.3136 0.3698 0.081 Uiso 1 1 calc R
C16 C 0.0828(3) 0.0715(2) 0.3315(2) 0.0513(6) Uani 1 1 d .
H16A H 0.1290 0.0881 0.4066 0.077 Uiso 1 1 calc R
H16B H 0.1351 0.0414 0.2958 0.077 Uiso 1 1 calc R
H16C H -0.0091 0.0101 0.3054 0.077 Uiso 1 1 calc R
C17 C -0.0052(2) 0.1632(2) 0.20263(16) 0.0341(5) Uani 1 1 d .
H17A H -0.0118 0.2413 0.1953 0.041 Uiso 1 1 calc R
H17B H -0.0990 0.1051 0.1810 0.041 Uiso 1 1 calc R
C18 C 0.0557(2) 0.11515(19) 0.13001(16) 0.0332(5) Uani 1 1 d .
H18A H 0.0555 0.0340 0.1330 0.040 Uiso 1 1 calc R
H18B H -0.0029 0.1051 0.0578 0.040 Uiso 1 1 calc R
C19 C 0.1938(2) 0.29303(19) 0.11108(16) 0.0341(5) Uani 1 1 d .
H19A H 0.2875 0.3499 0.1345 0.051 Uiso 1 1 d R
H19B H 0.1400 0.3358 0.1345 0.051 Uiso 1 1 d R
H19C H 0.1527 0.2597 0.0349 0.051 Uiso 1 1 d R
C20 C 0.2727(2) 0.12710(18) 0.11915(15) 0.0303(4) Uani 1 1 d .
H20A H 0.2420 0.1084 0.0428 0.036 Uiso 1 1 calc R
H20B H 0.2517 0.0489 0.1334 0.036 Uiso 1 1 calc R
C21 C 0.4259(2) 0.19501(18) 0.17018(15) 0.0305(4) Uani 1 1 d .
H21A H 0.4706 0.1431 0.1431 0.037 Uiso 1 1 calc R
H21B H 0.4476 0.2691 0.1499 0.037 Uiso 1 1 calc R
C22 C 0.6287(2) 0.3038(2) 0.32651(19) 0.0441(6) Uani 1 1 d .
H22A H 0.6665 0.3261 0.4026 0.066 Uiso 1 1 calc R
H22B H 0.6407 0.3777 0.3066 0.066 Uiso 1 1 calc R
H22C H 0.6763 0.2571 0.2988 0.066 Uiso 1 1 calc R
C23 C 0.4667(2) 0.1241(2) 0.31931(18) 0.0422(5) Uani 1 1 d .
H23A H 0.5104 0.1507 0.3955 0.063 Uiso 1 1 calc R
H23B H 0.5092 0.0729 0.2900 0.063 Uiso 1 1 calc R
H23C H 0.3692 0.0776 0.2960 0.063 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 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
P K S 49.666(12) . .
P K H1A 44.7(4) . .
P K H1A 113.7(4) . 2_666
P K H1B 148.1(4) . 2_666
P K H1C 42.2(4) . .
P K H1C 114.2(4) . 2_666
P K N1 122.00(4) . .
P K N2 97.15(3) . .
P K N3 111.48(3) . .
P K C19 70.60(4) . .
S K H1A 91.8(4) . .
S K H1A 107.6(4) . 2_666
S K H1B 133.6(4) . 2_666
S K H1C 67.2(4) . .
S K H1C 139.4(4) . 2_666
S K N1 74.28(3) . .
S K N2 87.00(3) . .
S K N3 143.22(3) . .
S K C19 69.39(4) . .
H1A K H1A 89.7(6) . 2_666
H1A K H1B 36.5(6) 2_666 2_666
H1A K H1B 110.3(6) . 2_666
H1A K H1C 37.8(6) . .
H1A K H1C 38.0(6) 2_666 2_666
H1A K H1C 72.2(6) . 2_666
H1A K H1C 71.8(6) 2_666 .
H1A K N1 166.1(4) . .
H1A K N1 94.3(4) 2_666 .
H1A K N2 118.3(4) . .
H1A K N2 148.4(4) 2_666 .
H1A K N3 86.6(4) . .
H1A K N3 109.1(4) 2_666 .
H1A K C19 98.0(4) . .
H1A K C19 171.8(4) 2_666 .
H1B K H1C 38.3(6) 2_666 2_666
H1B K H1C 106.3(6) 2_666 .
H1B K N1 80.2(4) 2_666 .
H1B K N2 114.2(4) 2_666 .
H1B K N3 80.4(4) 2_666 .
H1B K C19 140.6(4) 2_666 .
H1C K H1C 78.5(6) . 2_666
H1C K N1 131.8(4) . .
H1C K N1 118.3(4) 2_666 .
H1C K N2 139.3(4) . .
H1C K N2 133.6(4) 2_666 .
H1C K N3 123.6(4) . .
H1C K N3 74.5(4) 2_666 .
H1C K C19 112.8(4) . .
H1C K C19 147.9(4) 2_666 .
N1 K N2 62.22(5) . .
N1 K N3 104.57(5) . .
N1 K C19 77.58(5) . .
N2 K N3 62.10(5) . .
N2 K C19 26.56(5) . .
N3 K C19 74.45(5) . .
K P B 62.01(7) . .
K P C1 146.74(6) . .
K P C8 110.79(6) . .
B P C1 112.54(9) . .
B P C8 97.38(9) . .
C1 P C8 102.41(8) . .
K S C13 108.84(6) . .
K S C14 129.30(9) . .
C13 S C14 102.32(10) . .
C1 Si1 C2 111.97(10) . .
C1 Si1 C3 110.95(10) . .
C1 Si1 C4 112.34(9) . .
C2 Si1 C3 108.57(12) . .
C2 Si1 C4 104.99(11) . .
C3 Si1 C4 107.73(13) . .
C1 Si2 C5 113.46(10) . .
C1 Si2 C6 110.00(9) . .
C1 Si2 C7 110.78(9) . .
C5 Si2 C6 105.67(11) . .
C5 Si2 C7 106.59(11) . .
C6 Si2 C7 110.17(11) . .
P B H1A 110.8(11) . .
P B H1B 112.6(11) . .
P B H1C 100.9(10) . .
H1A B H1B 109.5(16) . .
H1A B H1C 111.6(15) . .
H1B B H1C 111.2(15) . .
K N1 C15 107.05(15) . .
K N1 C16 112.88(14) . .
K N1 C17 104.68(11) . .
C15 N1 C16 108.60(17) . .
C15 N1 C17 110.54(17) . .
C16 N1 C17 112.92(18) . .
K N2 C18 114.74(11) . .
K N2 C19 91.18(11) . .
K N2 C20 115.74(11) . .
C18 N2 C19 110.31(16) . .
C18 N2 C20 112.31(15) . .
C19 N2 C20 110.58(15) . .
K N3 C21 109.13(11) . .
K N3 C22 110.64(13) . .
K N3 C23 106.58(12) . .
C21 N3 C22 110.06(16) . .
C21 N3 C23 111.53(16) . .
C22 N3 C23 108.85(17) . .
P C1 Si1 107.85(9) . .
P C1 Si2 111.07(9) . .
P C1 H1 106.9 . .
Si1 C1 Si2 116.70(9) . .
Si1 C1 H1 106.9 . .
Si2 C1 H1 106.9 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
P C8 C9 123.47(14) . .
P C8 C13 119.00(14) . .
C9 C8 C13 117.48(16) . .
C8 C9 H9 118.9 . .
C8 C9 C10 122.14(17) . .
H9 C9 C10 118.9 . .
C9 C10 H10 120.3 . .
C9 C10 C11 119.42(18) . .
H10 C10 C11 120.3 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.24(18) . .
H11 C11 C12 119.9 . .
C11 C12 H12 119.8 . .
C11 C12 C13 120.37(18) . .
H12 C12 C13 119.8 . .
S C13 C8 117.27(14) . .
S C13 C12 122.40(15) . .
C8 C13 C12 120.29(18) . .
S C14 H14A 109.5 . .
S C14 H14B 109.5 . .
S C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 108.8 . .
N1 C17 H17B 108.8 . .
N1 C17 C18 114.01(17) . .
H17A C17 H17B 107.6 . .
H17A C17 C18 108.8 . .
H17B C17 C18 108.8 . .
N2 C18 C17 113.56(16) . .
N2 C18 H18A 108.9 . .
N2 C18 H18B 108.9 . .
C17 C18 H18A 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
K C19 N2 62.25(9) . .
K C19 H19A 72.5 . .
K C19 H19B 77.1 . .
K C19 H19C 171.3 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 H20A 108.8 . .
N2 C20 H20B 108.8 . .
N2 C20 C21 113.74(16) . .
H20A C20 H20B 107.7 . .
H20A C20 C21 108.8 . .
H20B C20 C21 108.8 . .
N3 C21 C20 114.04(15) . .
N3 C21 H21A 108.7 . .
N3 C21 H21B 108.7 . .
C20 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 H23A 109.5 . .
N3 C23 H23B 109.5 . .
N3 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K P 3.6617(6) .
K S 3.7568(7) .
K H1A 3.01(2) .
K H1A 3.00(2) 2_666
K H1B 2.97(2) 2_666
K H1C 2.77(2) .
K H1C 2.74(2) 2_666
K N1 2.9039(17) .
K N2 2.8912(16) .
K N3 2.9099(17) .
K C19 3.266(2) .
P B 1.975(2) .
P C1 1.8852(18) .
P C8 1.8473(18) .
S C13 1.777(2) .
S C14 1.805(2) .
Si1 C1 1.8908(18) .
Si1 C2 1.882(2) .
Si1 C3 1.865(2) .
Si1 C4 1.868(2) .
Si2 C1 1.8792(18) .
Si2 C5 1.875(2) .
Si2 C6 1.866(2) .
Si2 C7 1.870(2) .
B H1A 1.14(2) .
B H1B 1.15(2) .
B H1C 1.14(2) .
N1 C15 1.454(3) .
N1 C16 1.447(3) .
N1 C17 1.459(3) .
N2 C18 1.466(2) .
N2 C19 1.461(2) .
N2 C20 1.463(2) .
N3 C21 1.467(3) .
N3 C22 1.457(3) .
N3 C23 1.460(3) .
C1 H1 1.000 .
C2 H2A 0.980 .
C2 H2B 0.980 .
C2 H2C 0.980 .
C3 H3A 0.980 .
C3 H3B 0.980 .
C3 H3C 0.980 .
C4 H4A 0.980 .
C4 H4B 0.980 .
C4 H4C 0.980 .
C5 H5A 0.980 .
C5 H5B 0.980 .
C5 H5C 0.980 .
C6 H6A 0.980 .
C6 H6B 0.980 .
C6 H6C 0.980 .
C7 H7A 0.980 .
C7 H7B 0.980 .
C7 H7C 0.980 .
C8 C9 1.394(3) .
C8 C13 1.402(3) .
C9 H9 0.950 .
C9 C10 1.383(3) .
C10 H10 0.950 .
C10 C11 1.377(3) .
C11 H11 0.950 .
C11 C12 1.378(3) .
C12 H12 0.950 .
C12 C13 1.397(3) .
C14 H14A 0.980 .
C14 H14B 0.980 .
C14 H14C 0.980 .
C15 H15A 0.980 .
C15 H15B 0.980 .
C15 H15C 0.980 .
C16 H16A 0.980 .
C16 H16B 0.980 .
C16 H16C 0.980 .
C17 H17A 0.990 .
C17 H17B 0.990 .
C17 C18 1.514(3) .
C18 H18A 0.990 .
C18 H18B 0.990 .
C19 H19A 0.980 .
C19 H19B 0.980 .
C19 H19C 0.980 .
C20 H20A 0.990 .
C20 H20B 0.990 .
C20 C21 1.516(3) .
C21 H21A 0.990 .
C21 H21B 0.990 .
C22 H22A 0.980 .
C22 H22B 0.980 .
C22 H22C 0.980 .
C23 H23A 0.980 .
C23 H23B 0.980 .
C23 H23C 0.980 .
