#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101145.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_4101145
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C11 H16 B N O4 S'
_chemical_formula_weight         269.12
_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                90.00
_cell_angle_beta                 99.350(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1148(2)
_cell_length_b                   8.9482(2)
_cell_length_c                   14.6993(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1312.75(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.362
_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_database_code               4101145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
S1 S 0.37849(5) 0.13220(6) 0.08418(3) 0.03660(19) Uani 1 1 d . . .
C2 C 0.39920(17) 0.1609(2) 0.20145(11) 0.0264(4) Uani 1 1 d . . .
C3 C 0.42923(17) 0.0309(2) 0.25007(11) 0.0249(4) Uani 1 1 d . . .
C4 C 0.43449(19) -0.0926(2) 0.18872(13) 0.0301(4) Uani 1 1 d . . .
C5 C 0.4093(2) -0.0549(2) 0.09826(13) 0.0366(5) Uani 1 1 d . . .
C6 C 0.38014(19) 0.3165(2) 0.23601(13) 0.0300(4) Uani 1 1 d . . .
N7 N 0.49658(14) 0.36665(16) 0.30215(9) 0.0243(3) Uani 1 1 d . . .
C8 C 0.62611(18) 0.3732(2) 0.26875(12) 0.0272(4) Uani 1 1 d . . .
C9 C 0.7127(2) 0.4635(3) 0.34523(14) 0.0370(5) Uani 1 1 d . . .
C10 C 0.6162(2) 0.5718(3) 0.37885(19) 0.0517(6) Uani 1 1 d . . .
C11 C 0.4762(2) 0.5117(2) 0.34626(15) 0.0339(5) Uani 1 1 d . . .
C12 C 0.61984(18) 0.4515(2) 0.17621(12) 0.0287(4) Uani 1 1 d . . .
O13 O 0.55135(16) 0.55969(17) 0.15216(9) 0.0470(4) Uani 1 1 d . . .
O14 O 0.69946(14) 0.38673(16) 0.12493(9) 0.0377(4) Uani 1 1 d . . .
C15 C 0.7028(2) 0.4524(3) 0.03517(14) 0.0449(6) Uani 1 1 d . . .
B16 B 0.4528(2) 0.0153(2) 0.35845(13) 0.0261(4) Uani 1 1 d . . .
O17 O 0.43646(14) -0.12231(14) 0.39349(9) 0.0323(3) Uani 1 1 d . . .
O18 O 0.48802(14) 0.13424(15) 0.41511(8) 0.0303(3) Uani 1 1 d . . .
H4 H 0.459(2) -0.188(2) 0.2089(14) 0.038(6) Uiso 1 1 d . . .
H5 H 0.409(2) -0.118(3) 0.0489(17) 0.048(7) Uiso 1 1 d . . .
H6A H 0.3595(19) 0.384(2) 0.1849(14) 0.031(5) Uiso 1 1 d . . .
H6B H 0.303(2) 0.317(2) 0.2706(14) 0.038(6) Uiso 1 1 d . . .
H8 H 0.6659(17) 0.269(2) 0.2577(12) 0.024(5) Uiso 1 1 d . . .
H9A H 0.788(2) 0.512(3) 0.3217(15) 0.049(6) Uiso 1 1 d . . .
H9B H 0.757(3) 0.391(3) 0.3951(19) 0.068(8) Uiso 1 1 d . . .
H10A H 0.629(3) 0.679(4) 0.352(2) 0.103(11) Uiso 1 1 d . . .
H10B H 0.624(3) 0.566(3) 0.443(2) 0.073(9) Uiso 1 1 d . . .
H11A H 0.425(2) 0.489(2) 0.3933(14) 0.035(5) Uiso 1 1 d . . .
H11B H 0.424(2) 0.578(3) 0.3010(17) 0.054(7) Uiso 1 1 d . . .
H15A H 0.617(3) 0.439(3) -0.0039(18) 0.062(7) Uiso 1 1 d . . .
H15B H 0.773(3) 0.402(3) 0.0107(16) 0.052(7) Uiso 1 1 d . . .
H15C H 0.724(3) 0.565(4) 0.047(2) 0.078(9) Uiso 1 1 d . . .
H17 H 0.454(2) -0.128(2) 0.4457(16) 0.034(6) Uiso 1 1 d . . .
H18 H 0.494(3) 0.216(3) 0.3833(19) 0.077(9) Uiso 1 1 d . . .
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
S1 C5 1.710(2) . ?
S1 C2 1.7215(17) . ?
C2 C3 1.373(3) . ?
C2 C6 1.506(3) . ?
C3 C4 1.433(3) . ?
C3 B16 1.578(2) . ?
C4 C5 1.355(3) . ?
C4 H4 0.92(2) . ?
C5 H5 0.92(2) . ?
C6 N7 1.470(2) . ?
C6 H6A 0.96(2) . ?
C6 H6B 1.00(2) . ?
N7 C8 1.473(2) . ?
N7 C11 1.480(2) . ?
C8 C12 1.522(2) . ?
C8 C9 1.537(3) . ?
C8 H8 1.036(19) . ?
C9 C10 1.514(3) . ?
C9 H9A 0.99(2) . ?
C9 H9B 1.02(3) . ?
C10 C11 1.517(3) . ?
C10 H10A 1.05(4) . ?
C10 H10B 0.93(3) . ?
C11 H11A 0.95(2) . ?
C11 H11B 0.98(3) . ?
C12 O13 1.210(2) . ?
C12 O14 1.323(2) . ?
O14 C15 1.450(2) . ?
C15 H15A 0.97(3) . ?
C15 H15B 0.96(3) . ?
C15 H15C 1.03(3) . ?
B16 O17 1.355(2) . ?
B16 O18 1.363(2) . ?
O17 H17 0.76(2) . ?
O18 H18 0.88(3) . ?
