#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100132.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_4100132
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042233m
_journal_year                    2005
_chemical_formula_moiety
'C36 H32 B N20, C20 H19 N4, 8(C2 H6 O S), 4(C7 H8)'
_chemical_formula_sum            'C100 H131 B N24 O8 S8'
_chemical_formula_weight         2064.58
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.845(8)
_cell_length_b                   17.134(10)
_cell_length_c                   23.896(16)
_cell_measurement_temperature    225(2)
_cell_volume                     5256(6)
_diffrn_ambient_temperature      225(2)
_exptl_crystal_density_diffrn    1.305
_refine_diff_density_rms         0.047
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4100132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
B1 B 0.2500 -0.0734(4) 0.2500 0.074(5) Uani 1 2 d SDU . .
C21 C 0.1596(5) -0.0154(3) 0.2297(2) 0.085(2) Uani 1 1 d DU . .
C22 C 0.0625(5) -0.0208(3) 0.2515(2) 0.085(2) Uani 1 1 d DU . .
H22 H 0.0521 -0.0556 0.2812 0.102 Uiso 1 1 calc R . .
C23 C -0.0213(4) 0.0240(3) 0.2307(2) 0.094(2) Uani 1 1 d DU . .
H23 H -0.0874 0.0198 0.2460 0.113 Uiso 1 1 calc R . .
C24 C -0.0037(4) 0.0756(3) 0.1862(2) 0.101(2) Uani 1 1 d DU . .
C25 C 0.0953(5) 0.0812(3) 0.1641(2) 0.101(2) Uani 1 1 d DU . .
H25 H 0.1063 0.1159 0.1344 0.121 Uiso 1 1 calc R . .
C26 C 0.1779(4) 0.0360(3) 0.1853(2) 0.092(2) Uani 1 1 d DU . .
H26 H 0.2443 0.0398 0.1703 0.111 Uiso 1 1 calc R . .
C27 C -0.0863(4) 0.1215(3) 0.1563(3) 0.115(2) Uani 1 1 d DU . .
N28 N -0.1735(4) 0.1339(2) 0.1881(2) 0.116(2) Uani 1 1 d DU . .
C29 C -0.2598(4) 0.1742(2) 0.1659(2) 0.117(2) Uani 1 1 d DU . .
N210 N -0.2574(4) 0.2019(3) 0.1114(2) 0.120(2) Uani 1 1 d DU . .
C211 C -0.1701(5) 0.1894(3) 0.0797(2) 0.118(2) Uani 1 1 d DU . .
N212 N -0.0841(4) 0.1494(3) 0.1017(2) 0.115(2) Uani 1 1 d DU . .
N213 N -0.3490(4) 0.1918(2) 0.1889(2) 0.099(2) Uani 1 1 d DU . .
H21B H -0.3966 0.2177 0.1698 0.149 Uiso 1 1 calc R . .
H21A H -0.3600 0.1776 0.2231 0.149 Uiso 1 1 calc R . .
N214 N -0.1529(5) 0.2079(4) 0.0247(3) 0.173(3) Uani 1 1 d D . .
H21D H -0.0949 0.1942 0.0097 0.260 Uiso 1 1 calc R . .
H21C H -0.2000 0.2332 0.0049 0.260 Uiso 1 1 calc R . .
C11 C 0.2955(5) -0.1283(3) 0.2033(2) 0.124(2) Uani 1 1 d GDU . .
C12 C 0.2448(3) -0.1271(3) 0.1509(3) 0.125(2) Uani 1 1 d GDU . .
H12 H 0.1938 -0.0890 0.1426 0.150 Uiso 1 1 calc . . .
C13 C 0.2695(4) -0.1821(4) 0.11077(18) 0.125(2) Uani 1 1 d GDU . .
H13 H 0.2352 -0.1813 0.0753 0.150 Uiso 1 1 calc . . .
C14 C 0.3448(5) -0.2384(3) 0.1230(2) 0.123(2) Uani 1 1 d GDU . .
C15 C 0.3956(3) -0.2397(3) 0.1754(3) 0.125(2) Uani 1 1 d GDU . .
H15 H 0.4465 -0.2777 0.1837 0.150 Uiso 1 1 calc . . .
C16 C 0.3709(4) -0.1846(4) 0.21555(17) 0.121(2) Uani 1 1 d GDU . .
H16 H 0.4052 -0.1855 0.2510 0.145 Uiso 1 1 calc . . .
C17 C 0.3702(3) -0.3053(3) 0.08635(18) 0.147(2) Uani 1 1 d GDU . .
N18 N 0.3472(3) -0.29206(19) 0.02985(19) 0.140(2) Uani 1 1 d GDU . .
C19 C 0.3737(2) -0.34746(19) -0.00966(16) 0.140(2) Uani 1 1 d GDU . .
N110 N 0.4232(3) -0.41606(19) 0.00732(18) 0.145(2) Uani 1 1 d GDU . .
C111 C 0.4463(3) -0.4293(2) 0.0638(2) 0.148(2) Uani 1 1 d GDU . .
N112 N 0.4198(3) -0.3739(3) 0.10334(16) 0.147(2) Uani 1 1 d GDU . .
N113 N 0.3578(4) -0.3450(3) -0.06502(16) 0.163(3) Uani 1 1 d GDU . .
H11B H 0.3271 -0.3048 -0.0806 0.245 Uiso 1 1 calc R . .
H11A H 0.3780 -0.3836 -0.0856 0.245 Uiso 1 1 calc R . .
N114 N 0.4943(4) -0.4915(3) 0.0911(2) 0.121(3) Uani 1 1 d D . .
H11D H 0.5158 -0.5312 0.0721 0.182 Uiso 1 1 calc R . .
H11C H 0.5031 -0.4908 0.1274 0.182 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C11 . 2 1.588(4) y
B1 C11 . . 1.588(4) y
B1 C21 . 2 1.591(4) y
B1 C21 . . 1.591(4) y
C21 C22 . . 1.372(9) y
C21 C26 . . 1.405(4) y
C22 C23 . . 1.399(4) y
C22 H22 . . 0.94 ?
C23 C24 . . 1.407(4) y
C23 H23 . . 0.94 ?
C24 C25 . . 1.398(4) y
C24 C27 . . 1.482(5) y
C25 C26 . . 1.394(4) y
C25 H25 . . 0.94 ?
C26 H26 . . 0.94 ?
C27 N212 . . 1.391(9) y
C27 N28 . . 1.394(4) y
N28 C29 . . 1.395(4) y
C29 N213 . . 1.324(4) y
C29 N210 . . 1.387(4) y
N210 C211 . . 1.392(4) y
C211 N214 . . 1.379(6) y
C211 N212 . . 1.386(4) y
N213 H21b . . 0.87 ?
N213 H21a . . 0.87 ?
N214 H21d . . 0.87 ?
N214 H21c . . 0.87 ?
C11 C12 . . 1.39 y
C11 C16 . . 1.39 y
C12 C13 . . 1.39 y
C12 H12 . . 0.94 ?
C13 C14 . . 1.39 y
C13 H13 . . 0.94 ?
C14 C15 . . 1.39 y
C14 C17 . . 1.486 y
C15 C16 . . 1.39 y
C15 H15 . . 0.94 ?
C16 H16 . . 0.94 ?
C17 N18 . . 1.39 y
C17 N112 . . 1.39 y
N18 C19 . . 1.39 y
C19 N113 . . 1.3318 y
C19 N110 . . 1.39 y
N110 C111 . . 1.39 y
C111 N114 . . 1.383(5) y
C111 N112 . . 1.39 y
N113 H11b . . 0.87 ?
N113 H11a . . 0.87 ?
N114 H11d . . 0.87 ?
N114 H11c . . 0.87 ?
