#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101146.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_4101146
_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               4101146
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 0.80308(8) 0.43727(13) 0.83884(8) 0.0231(3) Uani 1 1 d . . .
B2 B 0.82588(12) 0.4351(2) 0.75914(13) 0.0254(5) Uani 1 1 d . . .
C3 C 0.73415(10) 0.41806(16) 0.68897(11) 0.0247(4) Uani 1 1 d . . .
C4 C 0.70218(11) 0.37050(17) 0.60903(11) 0.0306(4) Uani 1 1 d . . .
H4 H 0.7391 0.3398 0.5883 0.037 Uiso 1 1 d R . .
C5 C 0.61742(12) 0.36696(18) 0.55970(12) 0.0367(5) Uani 1 1 d . . .
H5 H 0.5956 0.3323 0.5048 0.044 Uiso 1 1 d R . .
C6 C 0.56403(12) 0.41237(19) 0.58919(12) 0.0380(5) Uani 1 1 d . . .
H6 H 0.5056 0.4088 0.5550 0.046 Uiso 1 1 d R . .
C7 C 0.59451(11) 0.46343(18) 0.66797(12) 0.0334(5) Uani 1 1 d . . .
H7 H 0.5583 0.4986 0.6885 0.040 Uiso 1 1 d R . .
C8 C 0.67881(10) 0.46446(17) 0.71705(10) 0.0264(4) Uani 1 1 d . . .
C9 C 0.72324(10) 0.51406(17) 0.80395(10) 0.0275(4) Uani 1 1 d . . .
H9A H 0.7322 0.6134 0.8065 0.033 Uiso 1 1 d R . .
H9B H 0.6927 0.4912 0.8331 0.033 Uiso 1 1 d R . .
C10 C 0.86596(10) 0.50167(17) 0.91711(10) 0.0283(4) Uani 1 1 d . . .
H10A H 0.8395 0.5468 0.9455 0.034 Uiso 1 1 d R . .
H10B H 0.8988 0.5691 0.9065 0.034 Uiso 1 1 d R . .
C11 C 0.91707(10) 0.37993(18) 0.96619(11) 0.0316(5) Uani 1 1 d . . .
H11A H 0.9470 0.4017 1.0232 0.038 Uiso 1 1 d R . .
H11B H 0.9549 0.3502 0.9463 0.038 Uiso 1 1 d R . .
C12 C 0.85159(11) 0.26839(19) 0.94924(11) 0.0388(5) Uani 1 1 d . . .
H12A H 0.8246 0.2847 0.9826 0.047 Uiso 1 1 d R . .
H12B H 0.8746 0.1758 0.9598 0.047 Uiso 1 1 d R . .
C13 C 0.79156(10) 0.28742(17) 0.86070(11) 0.0285(4) Uani 1 1 d . . .
H13A H 0.8037 0.2220 0.8281 0.034 Uiso 1 1 d R . .
H13B H 0.7359 0.2729 0.8513 0.034 Uiso 1 1 d R . .
O14 O 0.88802(6) 0.32651(11) 0.77272(7) 0.0269(3) Uani 1 1 d . . .
C15 C 0.96133(10) 0.39663(18) 0.79855(10) 0.0247(4) Uani 1 1 d . . .
C16 C 1.03956(10) 0.34100(18) 0.83042(11) 0.0296(4) Uani 1 1 d . . .
H16 H 1.0481 0.2416 0.8367 0.036 Uiso 1 1 d R . .
C17 C 1.10502(11) 0.43496(19) 0.85265(11) 0.0336(5) Uani 1 1 d . . .
H17 H 1.1603 0.3995 0.8756 0.040 Uiso 1 1 d R . .
C18 C 1.09143(10) 0.57806(19) 0.84236(11) 0.0311(5) Uani 1 1 d . . .
H18 H 1.1376 0.6399 0.8575 0.037 Uiso 1 1 d R . .
C19 C 1.01179(10) 0.63272(18) 0.81063(10) 0.0263(4) Uani 1 1 d . . .
H19 H 1.0016 0.7316 0.8036 0.032 Uiso 1 1 d R . .
C20 C 0.94825(10) 0.54038(17) 0.78993(10) 0.0231(4) Uani 1 1 d . . .
O21 O 0.86585(6) 0.56942(11) 0.75945(7) 0.0265(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) . ?
