#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101147.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_4101147
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C17 H18 B N O2'
_chemical_formula_weight         279.13
_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                 117.1711(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2580(4)
_cell_length_b                   9.5500(3)
_cell_length_c                   18.4260(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2858.28(15)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.297
_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               4101147
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
N1' N 0.93973(8) 0.25075(13) 0.56021(8) 0.0259(4) Uani 1 1 d . . .
B2' B 0.85296(12) 0.1890(2) 0.48268(13) 0.0276(5) Uani 1 1 d . . .
C3' C 0.86024(10) 0.03128(18) 0.51266(11) 0.0267(4) Uani 1 1 d . . .
C4' C 0.81982(10) -0.09045(18) 0.47228(12) 0.0324(5) Uani 1 1 d . . .
H4' H 0.7817 -0.0856 0.4153 0.039 Uiso 1 1 d R . .
C5' C 0.83450(11) -0.21704(19) 0.51378(13) 0.0360(5) Uani 1 1 d . . .
H5' H 0.8051 -0.2996 0.4859 0.043 Uiso 1 1 d R . .
C6' C 0.89154(12) -0.22470(19) 0.59514(13) 0.0372(5) Uani 1 1 d . . .
H6' H 0.9019 -0.3130 0.6230 0.045 Uiso 1 1 d R . .
C7' C 0.93362(11) -0.10604(19) 0.63615(12) 0.0340(5) Uani 1 1 d . . .
H7' H 0.9739 -0.1106 0.6924 0.041 Uiso 1 1 d R . .
C8' C 0.91638(10) 0.02103(18) 0.59492(11) 0.0278(4) Uani 1 1 d . . .
C9' C 0.95150(11) 0.16075(17) 0.63194(11) 0.0310(4) Uani 1 1 d . . .
H9'A H 0.9230 0.1992 0.6601 0.037 Uiso 1 1 d R . .
H9'B H 1.0089 0.1519 0.6694 0.037 Uiso 1 1 d R . .
C10' C 0.93902(11) 0.40371(17) 0.57722(11) 0.0313(4) Uani 1 1 d . . .
H10C H 0.9085 0.4209 0.6071 0.038 Uiso 1 1 d R . .
H10D H 0.9141 0.4550 0.5269 0.038 Uiso 1 1 d R . .
C11' C 1.02893(11) 0.44643(18) 0.62721(11) 0.0339(5) Uani 1 1 d . . .
H11C H 1.0433 0.4492 0.6842 0.041 Uiso 1 1 d R . .
H11D H 1.0387 0.5372 0.6109 0.041 Uiso 1 1 d R . .
C12' C 1.07872(11) 0.33448(19) 0.60922(12) 0.0376(5) Uani 1 1 d . . .
H12C H 1.1130 0.2838 0.6581 0.045 Uiso 1 1 d R . .
H12D H 1.1128 0.3761 0.5880 0.045 Uiso 1 1 d R . .
C13' C 1.01465(10) 0.23697(18) 0.54659(11) 0.0312(4) Uani 1 1 d . . .
H13C H 1.0022 0.2655 0.4922 0.037 Uiso 1 1 d R . .
H13D H 1.0333 0.1416 0.5544 0.037 Uiso 1 1 d R . .
O14' O 0.85229(7) 0.22033(12) 0.40450(7) 0.0319(3) Uani 1 1 d . . .
C15' C 0.79359(11) 0.32164(18) 0.36759(11) 0.0312(4) Uani 1 1 d . . .
C16' C 0.77238(12) 0.3870(2) 0.29415(12) 0.0409(5) Uani 1 1 d . . .
H16' H 0.7984 0.3633 0.2608 0.049 Uiso 1 1 d R . .
C17' C 0.71063(13) 0.4887(2) 0.26949(13) 0.0500(6) Uani 1 1 d . . .
H17' H 0.6945 0.5379 0.2191 0.060 Uiso 1 1 d R . .
C18' C 0.67267(13) 0.5219(2) 0.31718(14) 0.0490(6) Uani 1 1 d . . .
H18' H 0.6310 0.5931 0.2993 0.059 Uiso 1 1 d R . .
C19' C 0.69399(11) 0.45332(19) 0.39144(13) 0.0398(5) Uani 1 1 d . . .
H19' H 0.6675 0.4738 0.4248 0.048 Uiso 1 1 d R . .
C20' C 0.75440(11) 0.35296(18) 0.41477(11) 0.0307(4) Uani 1 1 d . . .
O21' O 0.78432(7) 0.27034(12) 0.48314(7) 0.0307(3) Uani 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
N1 C9 1.490(2) . ?
N1 C10 1.505(2) . ?
N1 C13 1.527(2) . ?
N1 B2 1.700(2) . ?
B2 O14 1.472(2) . ?
B2 O21 1.475(2) . ?
B2 C3 1.589(3) . ?
C3 C4 1.390(2) . ?
C3 C8 1.401(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9600 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9600 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9600 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9600 . ?
C8 C9 1.503(2) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9600 . ?
C10 C11 1.506(2) . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9601 . ?
C11 C12 1.523(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9598 . ?
C12 C13 1.504(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9600 . ?
O14 C15 1.3729(19) . ?
C15 C16 1.379(2) . ?
C15 C20 1.390(2) . ?
C16 C17 1.398(2) . ?
C16 H16 0.9600 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9599 . ?
C18 C19 1.397(2) . ?
C18 H18 0.9602 . ?
C19 C20 1.366(2) . ?
C19 H19 0.9600 . ?
C20 O21 1.3726(18) . ?
N1' C10' 1.495(2) . ?
N1' C13' 1.505(2) . ?
N1' C9' 1.507(2) . ?
N1' B2' 1.683(2) . ?
B2' O14' 1.466(2) . ?
B2' O21' 1.478(2) . ?
B2' C3' 1.589(3) . ?
C3' C8' 1.392(2) . ?
C3' C4' 1.396(2) . ?
C4' C5' 1.390(2) . ?
C4' H4' 0.9600 . ?
C5' C6' 1.383(3) . ?
C5' H5' 0.9600 . ?
C6' C7' 1.384(3) . ?
C6' H6' 0.9601 . ?
C7' C8' 1.389(2) . ?
C7' H7' 0.9601 . ?
C8' C9' 1.502(2) . ?
C9' H9'A 0.9599 . ?
C9' H9'B 0.9600 . ?
C10' C11' 1.526(2) . ?
C10' H10C 0.9598 . ?
C10' H10D 0.9601 . ?
C11' C12' 1.534(2) . ?
C11' H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C12' C13' 1.528(2) . ?
C12' H12C 0.9600 . ?
C12' H12D 0.9601 . ?
C13' H13C 0.9599 . ?
C13' H13D 0.9599 . ?
O14' C15' 1.372(2) . ?
C15' C16' 1.376(3) . ?
C15' C20' 1.387(2) . ?
C16' C17' 1.397(3) . ?
C16' H16' 0.9600 . ?
C17' C18' 1.382(3) . ?
C17' H17' 0.9600 . ?
C18' C19' 1.402(3) . ?
C18' H18' 0.9601 . ?
C19' C20' 1.374(2) . ?
C19' H19' 0.9600 . ?
C20' O21' 1.371(2) . ?
