#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:25:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178388 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021033.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_4021033
loop_
_publ_author_name
'Peter D. Livant'
'D. John D. Northcott'
'Yiping Shen'
'Thomas R. Webb'
_publ_section_title
;
 Bonding along a Linear B···N···B 
Triad
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1021/jo040199o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H31 N O10'
_chemical_formula_weight         517.52
_chemical_melting_point_C        308-9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.092(5)
_cell_length_b                   8.590(2)
_cell_length_c                   21.856(6)
_cell_measurement_temperature    294(2)
_cell_volume                     2636.8(13)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.304
_refine_ls_R_factor_obs          0.0658
_refine_ls_wR_factor_obs         0.1486
_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      'C 2/c'
_cod_database_code               4021033
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'
'-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_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N N 0.0000 0.1052(4) 0.2500 0.0307(9) Uani 1 d S .
C1 C -0.0273(2) 0.0241(4) 0.3026(2) 0.0328(8) Uani 1 d . .
C2 C -0.1136(2) -0.0566(4) 0.3004(2) 0.0387(9) Uani 1 d . .
O1 O -0.1708(2) -0.0623(3) 0.24744(13) 0.0466(7) Uani 1 d . .
H1 H -0.1633(33) 0.0185(57) 0.2265(21) 0.078(16) Uiso 1 d . .
C3 C -0.1411(3) -0.1351(5) 0.3514(2) 0.0555(11) Uani 1 d . .
H3A H -0.1982(3) -0.1897(5) 0.3494(2) 0.067 Uiso 1 calc R .
C4 C -0.0834(3) -0.1313(5) 0.4047(2) 0.0682(13) Uani 1 d . .
H4A H -0.1023(3) -0.1829(5) 0.4391(2) 0.082 Uiso 1 calc R .
C5 C 0.0021(3) -0.0528(5) 0.4086(2) 0.0634(12) Uani 1 d . .
H5A H 0.0405(3) -0.0509(5) 0.4453(2) 0.076 Uiso 1 calc R .
C6 C 0.0303(2) 0.0238(4) 0.3568(2) 0.0434(9) Uani 1 d . .
O2 O 0.1155(2) 0.0997(3) 0.35700(13) 0.0558(8) Uani 1 d . .
H2 H 0.1592(35) 0.0813(52) 0.3900(22) 0.083(15) Uiso 1 d . .
C7 C 0.0000 0.2710(5) 0.2500 0.0332(11) Uani 1 d S .
C8 C -0.0839(2) 0.3542(4) 0.2551(2) 0.0409(9) Uani 1 d . .
O3 O -0.1648(2) 0.2691(3) 0.25982(13) 0.0462(7) Uani 1 d . .
H3B H -0.2117(28) 0.3292(47) 0.2555(17) 0.056(12) Uiso 1 d . .
C9 C -0.0837(3) 0.5156(4) 0.2557(2) 0.0646(13) Uani 1 d . .
H9A H -0.1398(3) 0.5704(4) 0.2600(2) 0.078 Uiso 1 calc R .
C10 C 0.0000 0.5934(6) 0.2500 0.080(2) Uani 1 d S .
H10A H 0.0000 0.7017(6) 0.2500 0.096 Uiso 1 calc SR .
C11 C 0.3022(5) -0.1764(10) 0.4088(3) 0.141(3) Uani 1 d . .
H11A H 0.3524(5) -0.2478(10) 0.4215(3) 0.211 Uiso 1 calc R .
H11B H 0.3163(5) -0.1264(10) 0.3713(3) 0.211 Uiso 1 calc R .
H11C H 0.2432(5) -0.2321(10) 0.4023(3) 0.211 Uiso 1 calc R .
C12 C 0.2939(4) -0.0573(8) 0.4572(2) 0.086(2) Uani 1 d . .
O4 O 0.2390(3) 0.0474(6) 0.4558(2) 0.1057(14) Uani 1 d . .
O5A O 0.3676(5) -0.0542(10) 0.4992(3) 0.0737(14) Uiso 0.548(10) d P .
O5B O 0.3450(6) -0.1098(12) 0.5096(4) 0.0737(14) Uiso 0.452(10) d P .
C13A C 0.3728(8) 0.0673(13) 0.5487(4) 0.071(2) Uiso 0.548(10) d P .
H13A H 0.4053(8) 0.1599(13) 0.5360(4) 0.086 Uiso 0.548(10) calc PR .
H13B H 0.3097(8) 0.0957(13) 0.5596(4) 0.086 Uiso 0.548(10) calc PR .
C13B C 0.3504(8) 0.0075(16) 0.5598(6) 0.071(2) Uiso 0.452(10) d P .
H13C H 0.3238(8) -0.0373(16) 0.5954(6) 0.086 Uiso 0.452(10) calc PR .
H13D H 0.3115(8) 0.0966(16) 0.5468(6) 0.086 Uiso 0.452(10) calc PR .
C14A C 0.4274(10) -0.0102(17) 0.6000(6) 0.113(3) Uiso 0.548(10) d P .
H14A H 0.4346(10) 0.0593(17) 0.6345(6) 0.169 Uiso 0.548(10) calc PR .
H14B H 0.4890(10) -0.0385(17) 0.5879(6) 0.169 Uiso 0.548(10) calc PR .
H14C H 0.3942(10) -0.1021(17) 0.6113(6) 0.169 Uiso 0.548(10) calc PR .
C14B C 0.4530(11) 0.0642(20) 0.5787(8) 0.113(3) Uiso 0.452(10) d P .
H14D H 0.4516(11) 0.1394(20) 0.6112(8) 0.169 Uiso 0.452(10) calc PR .
H14E H 0.4794(11) 0.1111(20) 0.5440(8) 0.169 Uiso 0.452(10) calc PR .
H14F H 0.4917(11) -0.0228(20) 0.5927(8) 0.169 Uiso 0.452(10) calc PR .
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
N C7 1.424(5) . y
N C1 1.424(4) . y
C1 C6 1.380(5) . y
C1 C2 1.397(4) . y
C2 O1 1.356(4) . y
C2 C3 1.386(5) . y
C3 C4 1.365(6) . y
C4 C5 1.377(6) . y
C5 C6 1.394(5) . y
C6 O2 1.366(4) . y
C7 C8 1.394(4) . y
C8 O3 1.365(4) . y
C8 C9 1.386(5) . y
C9 C10 1.371(5) . y
C11 C12 1.482(8) . y
C12 O4 1.185(6) . y
C12 O5A 1.331(8) . y
C12 O5B 1.380(10) . y
O5A C13A 1.500(11) . y
O5B C13B 1.487(13) . y
C13A C14A 1.47(2) . y
C13B C14B 1.55(2) . y
