#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101161.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_4101161
loop_
_publ_author_name
'Donohoe, Timothy J.'
'Chughtai, Majid J.'
'Klauber, David J.'
'Griffin, David'
'Campbell, Andrew D.'
_publ_section_title
;
 N-Sulfonyloxy Carbamates as Reoxidants for the Tethered Aminohydroxylation
 Reaction
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2514
_journal_page_last               2515
_journal_paper_doi               10.1021/ja057389g
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C13 H27 N3 O5 Os1'
_chemical_formula_sum            'C13 H27 N3 O5 Os'
_chemical_formula_weight         495.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.1267(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2420(2)
_cell_length_b                   9.6351(2)
_cell_length_c                   15.1197(2)
_cell_measurement_temperature    150
_cell_volume                     1729.48(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.903
_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/n'
_cod_original_formula_sum        'C13 H27 N3 O5 Os1'
_cod_database_code               4101161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Os1 Os 0.772421(8) 0.121175(11) 0.569091(7) 0.0143 1.0000 Uani . . . . . .
N2 N 0.80572(19) 0.3103(3) 0.66028(18) 0.0189 1.0000 Uani . . . . . .
C3 C 0.7461(3) 0.4246(3) 0.6012(2) 0.0261 1.0000 Uani . . . . . .
C4 C 0.6310(3) 0.3799(3) 0.5476(2) 0.0256 1.0000 Uani . . . . . .
N5 N 0.6403(2) 0.2580(3) 0.48920(18) 0.0208 1.0000 Uani . . . . . .
C6 C 0.5287(2) 0.1872(4) 0.4628(3) 0.0310 1.0000 Uani . . . . . .
C7 C 0.6677(3) 0.3044(4) 0.4031(2) 0.0326 1.0000 Uani . . . . . .
C8 C 0.9264(2) 0.3497(3) 0.6918(3) 0.0270 1.0000 Uani . . . . . .
C9 C 0.7606(3) 0.2972(4) 0.7431(2) 0.0262 1.0000 Uani . . . . . .
N10 N 0.88848(18) -0.0220(3) 0.62987(17) 0.0156 1.0000 Uani . . . . . .
C11 C 0.9001(2) -0.1296(3) 0.5629(2) 0.0178 1.0000 Uani . . . . . .
C12 C 0.7818(3) -0.1558(3) 0.5052(2) 0.0208 1.0000 Uani . . . . . .
O13 O 0.72907(17) -0.0247(2) 0.47807(15) 0.0230 1.0000 Uani . . . . . .
C14 C 0.7741(3) -0.2438(4) 0.4200(2) 0.0294 1.0000 Uani . . . . . .
C15 C 0.8254(3) -0.1753(5) 0.3493(3) 0.0409 1.0000 Uani . . . . . .
C16 C 0.9586(3) -0.2574(3) 0.6096(2) 0.0227 1.0000 Uani . . . . . .
C17 C 1.0600(3) -0.2120(4) 0.6802(2) 0.0284 1.0000 Uani . . . . . .
O18 O 1.02703(17) -0.1249(2) 0.74665(16) 0.0256 1.0000 Uani . . . . . .
C19 C 0.9461(2) -0.0251(3) 0.7175(2) 0.0178 1.0000 Uani . . . . . .
O20 O 0.93059(16) 0.0529(2) 0.77718(14) 0.0208 1.0000 Uani . . . . . .
O21 O 0.86511(16) 0.2088(2) 0.51729(15) 0.0214 1.0000 Uani . . . . . .
O22 O 0.67204(16) 0.0814(2) 0.62957(15) 0.0195 1.0000 Uani . . . . . .
H31 H 0.7380 0.5027 0.6397 0.0368 1.0000 Uiso R . . . . .
H32 H 0.7907 0.4525 0.5588 0.0368 1.0000 Uiso R . . . . .
H41 H 0.5871 0.3529 0.5901 0.0379 1.0000 Uiso R . . . . .
H42 H 0.5944 0.4560 0.5100 0.0379 1.0000 Uiso R . . . . .
H61 H 0.5362 0.1059 0.4274 0.0570 1.0000 Uiso R . . . . .
H62 H 0.5064 0.1600 0.5169 0.0567 1.0000 Uiso R . . . . .
H63 H 0.4740 0.2499 0.4272 0.0569 1.0000 Uiso R . . . . .
H71 H 0.6789 0.2242 0.3688 0.0619 1.0000 Uiso R . . . . .
H72 H 0.7360 0.3590 0.4180 0.0618 1.0000 Uiso R . . . . .
H73 H 0.6063 0.3593 0.3678 0.0618 1.0000 Uiso R . . . . .
H81 H 0.9667 0.2777 0.7312 0.0457 1.0000 Uiso R . . . . .
H82 H 0.9319 0.4372 0.7243 0.0459 1.0000 Uiso R . . . . .
H83 H 0.9572 0.3596 0.6393 0.0459 1.0000 Uiso R . . . . .
H91 H 0.7972 0.2197 0.7783 0.0518 1.0000 Uiso R . . . . .
H92 H 0.7757 0.3808 0.7793 0.0519 1.0000 Uiso R . . . . .
H93 H 0.6801 0.2807 0.7237 0.0518 1.0000 Uiso R . . . . .
H111 H 0.9449 -0.0906 0.5236 0.0277 1.0000 Uiso R . . . . .
H121 H 0.7396 -0.2026 0.5447 0.0294 1.0000 Uiso R . . . . .
H141 H 0.8127 -0.3316 0.4386 0.0442 1.0000 Uiso R . . . . .
H142 H 0.6946 -0.2620 0.3918 0.0441 1.0000 Uiso R . . . . .
H151 H 0.8169 -0.2366 0.2971 0.0729 1.0000 Uiso R . . . . .
H152 H 0.9046 -0.1583 0.3762 0.0730 1.0000 Uiso R . . . . .
H153 H 0.7867 -0.0883 0.3305 0.0731 1.0000 Uiso R . . . . .
H161 H 0.9803 -0.3175 0.5650 0.0331 1.0000 Uiso R . . . . .
H162 H 0.9075 -0.3071 0.6381 0.0331 1.0000 Uiso R . . . . .
H171 H 1.0993 -0.2924 0.7123 0.0420 1.0000 Uiso R . . . . .
H172 H 1.1113 -0.1604 0.6519 0.0419 1.0000 Uiso R . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 . N2 . 2.261(3) yes
Os1 . N5 . 2.204(2) yes
Os1 . N10 . 2.032(2) yes
Os1 . O13 . 1.948(2) yes
Os1 . O21 . 1.7456(19) yes
Os1 . O22 . 1.7441(19) yes
N2 . C3 . 1.492(4) yes
N2 . C8 . 1.487(4) yes
N2 . C9 . 1.492(4) yes
C3 . C4 . 1.507(4) yes
C3 . H31 . 0.971 no
C3 . H32 . 0.975 no
C4 . N5 . 1.491(4) yes
C4 . H41 . 0.969 no
C4 . H42 . 0.968 no
N5 . C6 . 1.491(4) yes
N5 . C7 . 1.490(4) yes
C6 . H61 . 0.966 no
C6 . H62 . 0.959 no
C6 . H63 . 0.963 no
C7 . H71 . 0.959 no
C7 . H72 . 0.967 no
C7 . H73 . 0.967 no
C8 . H81 . 0.967 no
C8 . H82 . 0.970 no
C8 . H83 . 0.963 no
C9 . H91 . 0.962 no
C9 . H92 . 0.966 no
C9 . H93 . 0.970 no
N10 . C11 . 1.480(4) yes
N10 . C19 . 1.341(4) yes
C11 . C12 . 1.519(4) yes
C11 . C16 . 1.511(4) yes
C11 . H111 . 0.976 no
C12 . O13 . 1.432(4) yes
C12 . C14 . 1.526(4) yes
C12 . H121 . 0.988 no
C14 . C15 . 1.517(5) yes
C14 . H141 . 0.976 no
C14 . H142 . 0.978 no
C15 . H151 . 0.971 no
C15 . H152 . 0.969 no
C15 . H153 . 0.971 no
C16 . C17 . 1.491(5) yes
C16 . H161 . 0.974 no
C16 . H162 . 0.969 no
C17 . O18 . 1.440(4) yes
C17 . H171 . 0.976 no
C17 . H172 . 0.979 no
O18 . C19 . 1.373(3) yes
C19 . O20 . 1.224(3) yes
