#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062665.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_4062665
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0400301
_journal_year                    2004
_chemical_formula_sum            'C27 H39 N O10 Os3 Sn'
_chemical_formula_weight         1226.88
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.850(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.794(1)
_cell_length_b                   11.656(1)
_cell_length_c                   17.483(1)
_cell_measurement_temperature    293(2)
_cell_volume                     3617.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.252
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      'P 21/c'
_cod_database_code               4062665
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
Os1 Os 0.28663(3) 0.40951(4) 0.16962(3) 0.04681(16) Uani 1 1 d . . .
H1 H 0.2801 0.3667 0.0677 0.080 Uiso 1 1 d R . .
Os2 Os 0.36992(3) 0.30178(4) 0.04323(3) 0.04481(16) Uani 1 1 d . . .
Os3 Os 0.44009(3) 0.33442(5) 0.19701(3) 0.05810(18) Uani 1 1 d . . .
Sn1 Sn 0.14818(5) 0.47661(8) 0.11466(6) 0.0645(3) Uani 1 1 d . . .
O1 O 0.2080(5) 0.1877(8) 0.2153(6) 0.079(3) Uani 1 1 d . . .
O2 O 0.3283(7) 0.6549(8) 0.1228(7) 0.105(4) Uani 1 1 d . . .
O3 O 0.2616(8) 0.4997(10) 0.3268(7) 0.111(4) Uani 1 1 d . . .
O4 O 0.4189(6) 0.5367(8) -0.0081(6) 0.082(3) Uani 1 1 d . . .
O5 O 0.3011(7) 0.2827(8) -0.1203(6) 0.090(3) Uani 1 1 d . . .
O6 O 0.5240(6) 0.2016(9) 0.0132(7) 0.091(4) Uani 1 1 d . . .
O7 O 0.3728(6) 0.1036(9) 0.2392(6) 0.085(3) Uani 1 1 d . . .
O8 O 0.4931(6) 0.5730(10) 0.1460(6) 0.097(4) Uani 1 1 d . . .
O9 O 0.5905(8) 0.2306(13) 0.1928(10) 0.144(6) Uani 1 1 d . . .
O10 O 0.4512(8) 0.4152(11) 0.3629(7) 0.123(5) Uani 1 1 d . . .
N1 N 0.3195(6) 0.1318(8) 0.0671(6) 0.050(3) Uani 1 1 d . . .
H1A H 0.311(7) 0.132(11) 0.118(8) 0.080 Uiso 1 1 calc . . .
C1 C 0.2366(8) 0.2671(14) 0.1975(7) 0.065(4) Uani 1 1 d . . .
C2 C 0.3141(9) 0.5658(13) 0.1413(9) 0.079(5) Uani 1 1 d . . .
C3 C 0.2684(10) 0.4677(11) 0.2670(9) 0.085(5) Uani 1 1 d . . .
C4 C 0.4037(8) 0.4497(12) 0.0144(8) 0.067(4) Uani 1 1 d . . .
C5 C 0.3210(8) 0.2877(12) -0.0583(9) 0.062(4) Uani 1 1 d . . .
C6 C 0.4651(10) 0.2370(11) 0.0234(8) 0.069(4) Uani 1 1 d . . .
C7 C 0.3954(8) 0.1883(14) 0.2234(8) 0.070(4) Uani 1 1 d . . .
C8 C 0.4745(9) 0.4845(17) 0.1634(9) 0.089(6) Uani 1 1 d . . .
C9 C 0.5283(12) 0.2698(16) 0.1889(12) 0.105(6) Uani 1 1 d . . .
C10 C 0.4475(11) 0.3850(13) 0.3013(9) 0.091(6) Uani 1 1 d . . .
C11 C 0.2438(8) 0.1110(11) 0.0261(9) 0.072(4) Uani 1 1 d . . .
H11A H 0.2499 0.1010 -0.0282 0.080 Uiso 1 1 calc R . .
H11B H 0.2121 0.1777 0.0321 0.080 Uiso 1 1 calc R . .
C12 C 0.2051(9) 0.0061(11) 0.0564(10) 0.085(5) Uani 1 1 d . . .
H12A H 0.1998 0.0139 0.1110 0.080 Uiso 1 1 calc R . .
H12B H 0.1554 -0.0027 0.0308 0.080 Uiso 1 1 calc R . .
C13 C 0.2530(10) -0.0964(15) 0.0411(12) 0.111(7) Uani 1 1 d . . .
H13A H 0.2554 -0.1060 -0.0138 0.080 Uiso 1 1 calc R . .
H13B H 0.2301 -0.1647 0.0611 0.080 Uiso 1 1 calc R . .
C14 C 0.3312(11) -0.0830(12) 0.0777(12) 0.112(8) Uani 1 1 d . . .
H14A H 0.3613 -0.1479 0.0631 0.080 Uiso 1 1 calc R . .
H14B H 0.3288 -0.0854 0.1329 0.080 Uiso 1 1 calc R . .
C15 C 0.3724(9) 0.0310(11) 0.0557(10) 0.086(5) Uani 1 1 d . . .
H15A H 0.4185 0.0404 0.0879 0.080 Uiso 1 1 calc R . .
H15B H 0.3852 0.0277 0.0026 0.080 Uiso 1 1 calc R . .
C16 C 0.1196(10) 0.6429(14) 0.1540(12) 0.122(7) Uani 1 1 d . . .
H16A H 0.1273 0.6442 0.2094 0.080 Uiso 1 1 calc R . .
H16B H 0.1540 0.6980 0.1339 0.080 Uiso 1 1 calc R . .
C17 C 0.0405(14) 0.6811(18) 0.1322(13) 0.171(12) Uani 1 1 d . . .
H17A H 0.0332 0.6714 0.0771 0.080 Uiso 1 1 calc R . .
H17B H 0.0077 0.6260 0.1548 0.080 Uiso 1 1 calc R . .
C18 C 0.0123(14) 0.788(2) 0.1481(14) 0.167(11) Uani 1 1 d . . .
H18A H 0.0395 0.8434 0.1193 0.080 Uiso 1 1 calc R . .
H18B H 0.0249 0.8030 0.2019 0.080 Uiso 1 1 calc R . .
C19 C -0.0667(13) 0.8111(19) 0.1335(15) 0.171(11) Uani 1 1 d . . .
H19A H -0.0813 0.7955 0.0806 0.080 Uiso 1 1 calc R . .
H19B H -0.0765 0.8902 0.1445 0.080 Uiso 1 1 calc R . .
H19C H -0.0951 0.7631 0.1656 0.080 Uiso 1 1 calc R . .
C20 C 0.1383(11) 0.4820(14) -0.0070(9) 0.103(6) Uani 1 1 d . . .
H20A H 0.1436 0.4045 -0.0262 0.080 Uiso 1 1 calc R . .
H20B H 0.0880 0.5081 -0.0232 0.080 Uiso 1 1 calc R . .
C21 C 0.1952(9) 0.5590(14) -0.0449(10) 0.097(6) Uani 1 1 d . . .
H21A H 0.2458 0.5371 -0.0266 0.080 Uiso 1 1 calc R . .
H21B H 0.1874 0.6380 -0.0300 0.080 Uiso 1 1 calc R . .
C22 C 0.1872(12) 0.5493(18) -0.1350(10) 0.127(8) Uani 1 1 d . . .
H22A H 0.1984 0.4711 -0.1493 0.080 Uiso 1 1 calc R . .
H22B H 0.1352 0.5646 -0.1523 0.080 Uiso 1 1 calc R . .
C23 C 0.2326(14) 0.622(2) -0.1726(15) 0.230(16) Uani 1 1 d . . .
H23A H 0.2219 0.6998 -0.1591 0.080 Uiso 1 1 calc R . .
H23B H 0.2234 0.6120 -0.2269 0.080 Uiso 1 1 calc R . .
H23C H 0.2844 0.6049 -0.1581 0.080 Uiso 1 1 calc R . .
C24 C 0.0607(10) 0.3668(17) 0.1487(13) 0.120(7) Uani 1 1 d . B .
H24A H 0.0727 0.3419 0.2010 0.080 Uiso 1 1 calc R . .
H24B H 0.0141 0.4101 0.1479 0.080 Uiso 1 1 calc R . .
C25 C 0.0482(13) 0.258(2) 0.0961(14) 0.157(10) Uani 1 1 d . . .
H25A H 0.0981 0.2366 0.0821 0.080 Uiso 1 1 calc R A 1
H25B H 0.0219 0.2863 0.0494 0.080 Uiso 1 1 calc R A 1
C26 C 0.009(3) 0.145(5) 0.113(4) 0.15(2) Uiso 0.40 1 d P B 1
H26A H 0.0344 0.0822 0.0882 0.080 Uiso 1 1 calc R B 1
H26B H 0.0133 0.1305 0.1679 0.080 Uiso 1 1 calc R B 1
C26B C -0.029(3) 0.209(5) 0.132(3) 0.18(2) Uiso 0.60 1 d P C 2
C27 C -0.0509(19) 0.147(3) 0.092(2) 0.34(3) Uiso 1 1 d . . .
H27A H -0.0794 0.1859 0.1290 0.080 Uiso 1 1 calc R B 1
H27B H -0.0695 0.0704 0.0849 0.080 Uiso 1 1 calc R B 1
H27C H -0.0560 0.1877 0.0442 0.080 Uiso 1 1 calc R B 1
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
Os1 C3 1.881(15) . ?
Os1 C2 1.958(15) . ?
Os1 C1 1.960(15) . ?
Os1 Sn1 2.6994(11) . ?
Os1 Os3 2.8768(8) . ?
Os1 Os2 3.0159(7) . ?
Os2 C4 1.905(14) . ?
Os2 C6 1.907(17) . ?
Os2 C5 1.930(15) . ?
Os2 N1 2.226(10) . ?
Os2 Os3 2.9123(8) . ?
Os3 C9 1.75(2) . ?
Os3 C10 1.913(16) . ?
Os3 C7 1.948(15) . ?
Os3 C8 1.957(18) . ?
Sn1 C20 2.124(16) . ?
Sn1 C16 2.129(15) . ?
Sn1 C24 2.13(2) . ?
O1 C1 1.111(14) . ?
O2 C2 1.122(14) . ?
O3 C3 1.124(15) . ?
O4 C4 1.128(13) . ?
O5 C5 1.119(15) . ?
O6 C6 1.152(15) . ?
O7 C7 1.107(14) . ?
O8 C8 1.131(16) . ?
O9 C9 1.20(2) . ?
O10 C10 1.130(16) . ?
N1 C11 1.503(16) . ?
N1 C15 1.527(16) . ?
C11 C12 1.516(17) . ?
C12 C13 1.50(2) . ?
C13 C14 1.50(2) . ?
C14 C15 1.578(19) . ?
C16 C17 1.50(3) . ?
C17 C18 1.38(2) . ?
C18 C19 1.44(3) . ?
C20 C21 1.53(2) . ?
C21 C22 1.58(2) . ?
C22 C23 1.37(3) . ?
C24 C25 1.57(3) . ?
C25 C26 1.53(5) . ?
C26 C27 1.11(5) . ?
