#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/14/4061421.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_4061421
loop_
_publ_author_name
'Wilson, Scott R.'
'Prussak-Wieckowska, Teresa'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050084q
_journal_year                    2005
_chemical_formula_moiety         'C31 H42 Au N Os P Si2, B F4'
_chemical_formula_sum            'C31 H42 Au B F4 N Os P Si2'
_chemical_formula_weight         989.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.166(4)
_cell_angle_beta                 106.647(4)
_cell_angle_gamma                98.880(4)
_cell_formula_units_Z            2
_cell_length_a                   10.623(3)
_cell_length_b                   12.484(3)
_cell_length_c                   15.080(4)
_cell_measurement_temperature    193(2)
_cell_volume                     1802.9(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.823
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4061421
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6725(6) -0.0700(5) -0.0084(4) 0.0436(13) Uani 1 1 d . . .
H1 H 0.6511 -0.0124 -0.0371 0.052 Uiso 1 1 calc R . .
C2 C 0.5780(6) -0.1543(4) 0.0042(4) 0.0450(14) Uani 1 1 d . . .
H2 H 0.4835 -0.1608 -0.0106 0.054 Uiso 1 1 calc R . .
C3 C 0.6532(6) -0.2264(4) 0.0433(4) 0.0502(15) Uani 1 1 d . . .
H3 H 0.6162 -0.2923 0.0569 0.060 Uiso 1 1 calc R . .
C4 C 0.7901(6) -0.1854(5) 0.0587(4) 0.0507(15) Uani 1 1 d . . .
H4 H 0.8617 -0.2182 0.0846 0.061 Uiso 1 1 calc R . .
C5 C 0.8033(6) -0.0866(5) 0.0291(4) 0.0470(14) Uani 1 1 d . . .
H5 H 0.8857 -0.0396 0.0336 0.056 Uiso 1 1 calc R . .
C6 C 0.8880(5) -0.0256(4) 0.2637(4) 0.0348(12) Uani 1 1 d . . .
H6A H 0.8584 -0.0317 0.3192 0.042 Uiso 1 1 calc R . .
H6B H 0.9211 -0.0943 0.2429 0.042 Uiso 1 1 calc R . .
C7 C 1.0950(6) 0.1286(5) 0.2118(4) 0.0538(15) Uani 1 1 d . . .
H7A H 1.1797 0.1879 0.2404 0.065 Uiso 1 1 calc R . .
H7B H 1.0263 0.1540 0.1683 0.065 Uiso 1 1 calc R . .
H7C H 1.1105 0.0586 0.1748 0.065 Uiso 1 1 calc R . .
C8 C 1.1709(6) 0.0664(6) 0.4002(5) 0.0651(18) Uani 1 1 d . . .
H8A H 1.1879 -0.0062 0.3697 0.078 Uiso 1 1 calc R . .
H8B H 1.1419 0.0607 0.4553 0.078 Uiso 1 1 calc R . .
H8C H 1.2541 0.1268 0.4231 0.078 Uiso 1 1 calc R . .
C9 C 0.9988(5) 0.2321(5) 0.3780(5) 0.0594(18) Uani 1 1 d . . .
H9A H 1.0838 0.2897 0.4152 0.071 Uiso 1 1 calc R . .
H9B H 0.9537 0.2135 0.4225 0.071 Uiso 1 1 calc R . .
H9C H 0.9396 0.2618 0.3321 0.071 Uiso 1 1 calc R . .
C10 C 0.6065(5) -0.1140(4) 0.2208(4) 0.0382(12) Uani 1 1 d . . .
H10A H 0.5259 -0.1705 0.1710 0.046 Uiso 1 1 calc R . .
H10B H 0.6650 -0.1570 0.2539 0.046 Uiso 1 1 calc R . .
C11 C 0.4689(7) -0.1269(5) 0.3657(5) 0.0649(18) Uani 1 1 d . . .
H11A H 0.5385 -0.1586 0.4015 0.078 Uiso 1 1 calc R . .
H11B H 0.3990 -0.1887 0.3133 0.078 Uiso 1 1 calc R . .
H11C H 0.4279 -0.0866 0.4101 0.078 Uiso 1 1 calc R . .
C12 C 0.4197(6) 0.0455(5) 0.2553(4) 0.0540(16) Uani 1 1 d . . .
H12A H 0.3903 0.0907 0.3050 0.065 Uiso 1 1 calc R . .
H12B H 0.3416 -0.0123 0.2061 0.065 Uiso 1 1 calc R . .
H12C H 0.4597 0.0956 0.2244 0.065 Uiso 1 1 calc R . .
C13 C 0.6872(6) 0.0873(4) 0.4127(4) 0.0469(14) Uani 1 1 d . . .
H13A H 0.7263 0.1430 0.3861 0.056 Uiso 1 1 calc R . .
H13B H 0.7575 0.0525 0.4433 0.056 Uiso 1 1 calc R . .
H13C H 0.6510 0.1257 0.4613 0.056 Uiso 1 1 calc R . .
C14 C 0.5134(5) 0.4671(4) 0.2109(4) 0.0352(12) Uani 1 1 d . . .
C15 C 0.3956(5) 0.3840(4) 0.1880(4) 0.0366(12) Uani 1 1 d . . .
H15 H 0.4012 0.3164 0.2055 0.044 Uiso 1 1 calc R . .
C16 C 0.2712(5) 0.3988(5) 0.1403(4) 0.0420(13) Uani 1 1 d . . .
H16 H 0.1914 0.3420 0.1260 0.050 Uiso 1 1 calc R . .
C17 C 0.2624(6) 0.4943(5) 0.1134(5) 0.0574(17) Uani 1 1 d . . .
H17 H 0.1763 0.5043 0.0807 0.069 Uiso 1 1 calc R . .
C18 C 0.3788(6) 0.5777(5) 0.1338(6) 0.074(2) Uani 1 1 d . . .
H18 H 0.3726 0.6440 0.1140 0.088 Uiso 1 1 calc R . .
C19 C 0.5036(6) 0.5634(5) 0.1829(5) 0.0610(18) Uani 1 1 d . . .
H19 H 0.5832 0.6205 0.1975 0.073 Uiso 1 1 calc R . .
C20 C 0.6865(5) 0.4896(4) 0.4044(4) 0.0374(12) Uani 1 1 d . . .
C21 C 0.7630(7) 0.4396(5) 0.4665(4) 0.0613(18) Uani 1 1 d . . .
H21 H 0.8068 0.3846 0.4416 0.074 Uiso 1 1 calc R . .
C22 C 0.7765(8) 0.4688(6) 0.5640(5) 0.073(2) Uani 1 1 d . . .
H22 H 0.8272 0.4328 0.6055 0.088 Uiso 1 1 calc R . .
C23 C 0.7155(7) 0.5504(6) 0.5997(5) 0.070(2) Uani 1 1 d . . .
H23 H 0.7250 0.5712 0.6667 0.084 Uiso 1 1 calc R . .
C24 C 0.6414(6) 0.6024(5) 0.5407(5) 0.064(2) Uani 1 1 d . . .
H24 H 0.6001 0.6589 0.5667 0.077 Uiso 1 1 calc R . .
C25 C 0.6265(5) 0.5720(4) 0.4419(4) 0.0484(15) Uani 1 1 d . . .
H25 H 0.5752 0.6079 0.4007 0.058 Uiso 1 1 calc R . .
C26 C 0.8078(5) 0.5446(4) 0.2660(4) 0.0338(11) Uani 1 1 d . . .
C27 C 0.8753(5) 0.6483(4) 0.3377(4) 0.0429(13) Uani 1 1 d . . .
H27 H 0.8494 0.6700 0.3936 0.052 Uiso 1 1 calc R . .
C28 C 0.9797(6) 0.7194(5) 0.3274(5) 0.0565(16) Uani 1 1 d . . .
H28 H 1.0264 0.7894 0.3769 0.068 Uiso 1 1 calc R . .
C29 C 1.0174(6) 0.6899(5) 0.2458(5) 0.0572(17) Uani 1 1 d . . .
H29 H 1.0892 0.7393 0.2389 0.069 Uiso 1 1 calc R . .
C30 C 0.9494(7) 0.5879(6) 0.1746(5) 0.0637(18) Uani 1 1 d . . .
H30 H 0.9737 0.5674 0.1179 0.076 Uiso 1 1 calc R . .
C31 C 0.8458(6) 0.5149(5) 0.1849(4) 0.0506(15) Uani 1 1 d . . .
H31 H 0.8009 0.4441 0.1359 0.061 Uiso 1 1 calc R . .
N1 N 0.7004(4) 0.1023(3) 0.1870(3) 0.0294(9) Uani 1 1 d . . .
P1 P 0.67347(13) 0.44625(10) 0.27788(10) 0.0324(3) Uani 1 1 d . . .
Si1 Si 1.03532(14) 0.10079(13) 0.30956(11) 0.0401(4) Uani 1 1 d . . .
Si2 Si 0.54785(15) -0.02527(13) 0.31275(11) 0.0395(4) Uani 1 1 d . . .
Os1 Os 0.713842(18) -0.031587(14) 0.147252(13) 0.02700(6) Uani 1 1 d . . .
Au1 Au 0.687158(19) 0.265107(14) 0.228169(13) 0.03265(7) Uani 1 1 d . . .
B1 B 0.1550(7) 0.7709(6) 0.0300(5) 0.0629(19) Uani 0.735(6) 1 d PDU A 1
F1 F 0.0920(8) 0.8557(5) 0.0171(5) 0.0839(19) Uani 0.735(6) 1 d PDU A 1
F2 F 0.2616(6) 0.7782(7) -0.0042(5) 0.0810(19) Uani 0.735(6) 1 d PDU A 1
F3 F 0.0673(6) 0.6663(5) -0.0170(5) 0.090(2) Uani 0.735(6) 1 d PDU A 1
F4 F 0.2038(6) 0.7812(5) 0.1270(4) 0.0966(19) Uani 0.735(6) 1 d PDU A 1
B2 B 0.1485(14) 0.7639(11) 0.0089(9) 0.078(3) Uani 0.265(6) 1 d PDU A 2
F5 F 0.110(2) 0.8573(14) 0.0510(12) 0.082(4) Uani 0.265(6) 1 d PDU A 2
F6 F 0.2862(12) 0.7882(18) 0.0336(13) 0.073(4) Uani 0.265(6) 1 d PDU A 2
F7 F 0.1061(17) 0.6748(14) 0.0396(12) 0.080(3) Uani 0.265(6) 1 d PDU A 2
F8 F 0.0904(14) 0.7321(12) -0.0903(8) 0.092(4) Uani 0.265(6) 1 d PDU A 2
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
C1 C5 1.411(8) . ?
C1 C2 1.426(7) . ?
C1 Os1 2.174(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.417(8) . ?
C2 Os1 2.236(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(8) . ?
C3 Os1 2.420(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(8) . ?
C4 Os1 2.444(5) . ?
C4 H4 0.9500 . ?
C5 Os1 2.263(5) . ?
C5 H5 0.9500 . ?
C6 Si1 1.871(5) . ?
C6 Os1 2.132(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 Si1 1.848(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.864(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si1 1.871(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.869(5) . ?
C10 Os1 2.124(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 Si2 1.872(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.859(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si2 1.866(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.377(7) . ?
C14 C15 1.392(7) . ?
C14 P1 1.807(5) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.381(7) . ?
C20 C21 1.391(8) . ?
C20 P1 1.809(5) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.380(7) . ?
C26 C27 1.394(7) . ?
C26 P1 1.814(5) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N1 Os1 1.676(3) . ?
N1 Au1 2.014(4) . ?
P1 Au1 2.2431(13) . ?
B1 F1 1.361(6) . ?
B1 F3 1.367(6) . ?
B1 F4 1.370(6) . ?
B1 F2 1.373(6) . ?
B2 F5 1.363(7) . ?
B2 F6 1.366(7) . ?
B2 F7 1.367(7) . ?
B2 F8 1.372(7) . ?
