#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011535.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_2011535
loop_
_publ_author_name
'Batsanov, Andrei S.'
'Howard, Judith A. K.'
'O'Hagan, David'
'Tavasli, Mustafa'
_publ_section_title
;
3\a-Tosyloxymethyltropane(N^8^---B)--borane
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e512
_journal_page_last               e513
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C16 H26 B N O3 S'
_chemical_formula_weight         323.25
_chemical_melting_point          '113.8--116.5 \% C'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.443(2)
_cell_length_b                   7.9590(10)
_cell_length_c                   10.224(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1744.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.230
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2011535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S .0494(6) .0530(6) .0534(7) .0071(6) -.0019(7) -.0057(8)
O1 .047(2) .063(2) .054(2) .004(2) -.003(2) -.013(2)
O2 .062(2) .071(2) .063(2) .007(2) .004(2) -.022(2)
O3 .067(2) .055(2) .072(3) .006(2) .001(2) .014(2)
N .050(2) .050(2) .047(3) .003(2) -.001(2) .002(2)
C1 .048(3) .058(3) .041(3) -.005(2) .002(2) .005(3)
C2 .043(2) .053(3) .067(3) -.007(2) -.002(3) .003(3)
C3 .046(2) .056(3) .048(4) -.003(2) -.002(2) -.004(3)
C4 .056(3) .069(3) .041(3) .003(3) .010(3) .000(3)
C5 .062(3) .052(3) .050(4) -.006(2) .011(3) .007(3)
C6 .054(3) .058(3) .073(4) -.007(3) -.004(3) -.012(3)
C7 .061(3) .078(4) .040(3) -.001(3) -.001(3) -.001(3)
C8 .064(3) .095(5) .068(4) .020(3) -.015(3) -.001(4)
C9 .049(3) .058(3) .061(4) .007(2) .008(3) .005(3)
C10 .055(3) .057(4) .136(6) -.003(3) .004(4) -.023(4)
C11 .043(2) .051(3) .048(4) .004(2) -.004(2) -.004(3)
C12 .059(3) .067(4) .050(3) .006(3) .001(3) -.007(3)
C13 .068(4) .064(4) .060(4) .008(3) -.017(3) -.016(3)
C14 .036(3) .064(4) .084(4) .003(3) .000(3) -.016(4)
C15 .060(3) .060(3) .064(4) -.003(3) .005(3) .008(3)
C16 .057(3) .068(4) .049(3) .000(3) -.002(3) -.002(3)
B .084(4) .059(4) .083(5) .019(4) .009(5) .000(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S .62305(5) .40959(14) .49106(13) .0519(3) Uani d . 1 . S
O1 .55683(14) .4624(4) .4392(3) .0549(9) Uani d . 1 . O
O2 .6527(2) .3351(4) .3808(4) .0656(10) Uani d . 1 . O
O3 .6162(2) .3152(5) .6094(4) .0647(10) Uani d . 1 . O
N .3988(2) .9398(4) .5051(4) .0487(10) Uani d . 1 . N
C1 .3977(2) .8095(6) .6114(5) .0490(12) Uani d . 1 . C
H1 .3598(2) .8212(6) .6641(5) .059 Uiso d R 1 . H
C2 .4024(2) .6322(6) .5566(6) .0543(13) Uani d . 1 . C
H21 .3641(2) .6071(6) .5100(6) .071 Uiso d R 1 . H
H22 .4055(2) .5540(6) .6290(6) .071 Uiso d R 1 . H
C3 .4580(2) .6017(6) .4633(5) .0500(13) Uani d . 1 . C
H3 .4436(2) .5223(6) .3966(5) .060 Uiso d R 1 . H
C4 .4783(2) .7622(6) .3904(5) .0555(13) Uani d . 1 . C
H41 .5225(2) .7541(6) .3716(5) .072 Uiso d R 1 . H
H42 .4564(2) .7666(6) .3074(5) .072 Uiso d R 1 . H
C5 .4665(2) .9258(6) .4631(5) .0546(14) Uani d . 1 . C
H5 .4780(2) 1.0218(6) .4082(5) .066 Uiso d R 1 . H
C6 .5006(2) .9343(7) .5936(5) .0615(15) Uani d . 1 . C
H61 .5103(2) 1.0496(7) .6165(5) .080 Uiso d R 1 . H
H62 .5390(2) .8701(7) .5906(5) .080 Uiso d R 1 . H
C7 .4546(3) .8577(7) .6921(5) .0597(14) Uani d . 1 . C
H71 .4726(3) .7594(7) .7338(5) .078 Uiso d R 1 . H
H72 .4436(3) .9387(7) .7591(5) .078 Uiso d R 1 . H
C8 .3543(3) .9034(7) .3959(6) .076(2) Uani d . 1 . C
H81 .3609(12) .982(3) .3263(17) .114(14) Uiso d R 1 . H
H82 .3122(3) .913(5) .4271(11) .114(14) Uiso d R 1 . H
H83 .3612(12) .7914(19) .364(3) .114(14) Uiso d R 1 . H
C9 .5105(2) .5163(6) .5362(5) .0560(14) Uani d . 1 . C
H91 .5293(2) .5937(6) .5980(5) .073 Uiso d R 1 . H
H92 .4948(2) .4200(6) .5841(5) .073 Uiso d R 1 . H
C10 .7495(3) 1.0692(7) .6108(7) .082(2) Uani d . 1 . C
H101 .7187(4) 1.1483(19) .640(4) .137(16) Uiso d R 1 . H
H102 .7693(18) 1.111(3) .5332(13) .137(16) Uiso d R 1 . H
H103 .7802(15) 1.0534(14) .678(3) .137(16) Uiso d R 1 . H
C11 .6586(2) .6013(6) .5268(5) .0476(12) Uani d . 1 . C
C12 .6851(2) .6273(7) .6478(5) .0589(14) Uani d . 1 . C
H12 .6829(2) .5447(7) .7120(5) .071 Uiso d R 1 . H
C13 .7151(3) .7806(7) .6730(6) .064(2) Uani d . 1 . C
H13 .7333(3) .7988(7) .7543(6) .077 Uiso d R 1 . H
C14 .7180(2) .9020(8) .5810(6) .0612(15) Uani d . 1 . C
C15 .6919(2) .8745(7) .4600(6) .061(2) Uani d . 1 . C
H15 .6940(2) .9585(7) .3969(6) .074 Uiso d R 1 . H
C16 .6628(2) .7257(7) .4310(5) .0581(14) Uani d . 1 . C
H16 .6458(2) .7079(7) .3484(5) .070 Uiso d R 1 . H
B .3812(3) 1.1297(9) .5579(8) .075(2) Uani d . 1 . B
H1B .4151(12) 1.1668(19) .646(3) .077(9) Uiso d R 1 . H
H2B .3286(12) 1.1315(13) .595(3) .077(9) Uiso d R 1 . H
H3B .3871(12) 1.228(3) .471(2) .077(9) Uiso d R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S O2 . 1.424(4) yes
S O3 . 1.432(4) yes
S O1 . 1.573(3) yes
S C11 . 1.745(5) yes
O1 C9 . 1.467(5) yes
N C8 . 1.497(7) yes
N C1 . 1.502(6) yes
N C5 . 1.518(6) yes
N B . 1.649(8) yes
C1 C2 . 1.522(6) yes
C1 C7 . 1.523(7) yes
C2 C3 . 1.545(6) yes
C3 C9 . 1.513(6) yes
C3 C4 . 1.541(6) yes
C4 C5 . 1.520(6) yes
C5 C6 . 1.523(7) yes
C6 C7 . 1.536(7) yes
C10 C14 . 1.523(7) ?
C11 C12 . 1.376(7) ?
C11 C16 . 1.396(7) ?
C12 C13 . 1.403(7) ?
C13 C14 . 1.350(8) ?
C14 C15 . 1.375(7) ?
C15 C16 . 1.372(7) ?