#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060693.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_4060693
loop_
_publ_author_name
'Rudolf J. Wehmschulte'
'Armando A. Diaz'
'Masood A. Khan'
_publ_section_title
;
Unsymmetrical 9-Borafluorenes via Low Temperature C-H Activation of m-
Terphenyl-boranes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C48 H50 N8 P2'
_chemical_formula_weight         800.90
_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                 101.555(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.874(3)
_cell_length_b                   10.767(3)
_cell_length_c                   18.868(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2164.2(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.229
_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               4060693
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
P1 P 0.41866(8) 0.04974(7) 0.96874(4) 0.0216(3) Uani 1 1 d . . .
N1 N 0.4536(3) 0.0038(3) 1.05317(15) 0.0293(7) Uani 1 1 d . . .
N2 N 0.2850(3) -0.0117(3) 0.92050(19) 0.0386(8) Uani 1 1 d . . .
N3 N 0.2779(3) -0.1253(3) 0.91732(18) 0.0345(8) Uani 1 1 d . . .
N4 N 0.2615(4) -0.2278(3) 0.9113(2) 0.0569(11) Uani 1 1 d . . .
C1 C 0.0427(4) 0.0552(4) 1.1984(2) 0.0417(10) Uani 1 1 d . . .
H1C H -0.0038 -0.0177 1.1763 0.063 Uiso 1 1 calc R . .
H1D H -0.0165 0.1174 1.2096 0.063 Uiso 1 1 calc R . .
H1E H 0.1000 0.0304 1.2431 0.063 Uiso 1 1 calc R . .
C2 C 0.1171(3) 0.1098(3) 1.1466(2) 0.0320(8) Uani 1 1 d . . .
C3 C 0.2395(3) 0.1498(3) 1.1711(2) 0.0315(8) Uani 1 1 d . . .
H3A H 0.2761 0.1404 1.2209 0.038 Uiso 1 1 calc R . .
C4 C 0.3102(3) 0.2029(3) 1.12586(19) 0.0280(8) Uani 1 1 d . . .
C5 C 0.2571(3) 0.2162(3) 1.05284(18) 0.0256(7) Uani 1 1 d . . .
C6 C 0.1322(3) 0.1795(3) 1.02656(19) 0.0283(8) Uani 1 1 d . . .
C7 C 0.0653(3) 0.1259(3) 1.0743(2) 0.0334(8) Uani 1 1 d . . .
H7A H -0.0186 0.0996 1.0565 0.040 Uiso 1 1 calc R . .
C8 C 0.4424(3) 0.2436(4) 1.1567(2) 0.0374(9) Uani 1 1 d . . .
H8A H 0.4719 0.2985 1.1222 0.056 Uiso 1 1 calc R . .
H8B H 0.4970 0.1705 1.1658 0.056 Uiso 1 1 calc R . .
H8C H 0.4444 0.2882 1.2022 0.056 Uiso 1 1 calc R . .
C9 C 0.0677(3) 0.2013(4) 0.9492(2) 0.0373(9) Uani 1 1 d . . .
H9A H 0.1203 0.1693 0.9167 0.056 Uiso 1 1 calc R . .
H9B H 0.0543 0.2906 0.9409 0.056 Uiso 1 1 calc R . .
H9C H -0.0134 0.1584 0.9395 0.056 Uiso 1 1 calc R . .
C10 C 0.3244(3) 0.2783(3) 1.00050(18) 0.0248(7) Uani 1 1 d . . .
C11 C 0.3162(4) 0.4066(3) 0.9937(2) 0.0344(8) Uani 1 1 d . . .
H11A H 0.2772 0.4531 1.0259 0.041 Uiso 1 1 calc R . .
C12 C 0.3639(4) 0.4677(3) 0.9407(2) 0.0375(9) Uani 1 1 d . . .
H12A H 0.3612 0.5558 0.9382 0.045 Uiso 1 1 calc R . .
C13 C 0.4155(3) 0.4010(3) 0.8915(2) 0.0330(8) Uani 1 1 d . . .
H13A H 0.4444 0.4436 0.8539 0.040 Uiso 1 1 calc R . .
C14 C 0.4257(3) 0.2726(3) 0.89595(18) 0.0259(7) Uani 1 1 d . . .
C15 C 0.3851(3) 0.2121(3) 0.95320(17) 0.0220(7) Uani 1 1 d . . .
C16 C 0.4697(3) 0.2054(3) 0.83650(18) 0.0259(7) Uani 1 1 d . . .
C17 C 0.5968(3) 0.1926(3) 0.83510(19) 0.0290(8) Uani 1 1 d . . .
C18 C 0.6311(4) 0.1354(3) 0.7763(2) 0.0360(9) Uani 1 1 d . . .
H18A H 0.7179 0.1265 0.7758 0.043 Uiso 1 1 calc R . .
C19 C 0.5443(4) 0.0908(4) 0.7182(2) 0.0390(9) Uani 1 1 d . . .
C20 C 0.4191(4) 0.1040(4) 0.7209(2) 0.0395(9) Uani 1 1 d . . .
H20A H 0.3578 0.0727 0.6820 0.047 Uiso 1 1 calc R . .
C21 C 0.3791(3) 0.1614(4) 0.77838(19) 0.0322(8) Uani 1 1 d . . .
C22 C 0.6972(4) 0.2380(4) 0.8963(2) 0.0425(10) Uani 1 1 d . . .
H22A H 0.6598 0.2931 0.9275 0.064 Uiso 1 1 calc R . .
H22B H 0.7610 0.2836 0.8767 0.064 Uiso 1 1 calc R . .
H22C H 0.7364 0.1669 0.9245 0.064 Uiso 1 1 calc R . .
C23 C 0.2407(4) 0.1806(4) 0.7749(2) 0.0446(10) Uani 1 1 d . . .
H23A H 0.1928 0.1390 0.7319 0.067 Uiso 1 1 calc R . .
H23B H 0.2218 0.2697 0.7721 0.067 Uiso 1 1 calc R . .
H23C H 0.2174 0.1457 0.8183 0.067 Uiso 1 1 calc R . .
C24 C 0.5852(5) 0.0337(5) 0.6537(3) 0.0568(13) Uani 1 1 d . . .
H24A H 0.5402 -0.0445 0.6410 0.085 Uiso 1 1 calc R . .
H24B H 0.6757 0.0176 0.6656 0.085 Uiso 1 1 calc R . .
H24C H 0.5664 0.0911 0.6126 0.085 Uiso 1 1 calc R . .
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
P1 N1 1.631(3) 3_657 ?
P1 N1 1.639(3) . ?
P1 N2 1.687(3) . ?
P1 C15 1.798(3) . ?
P1 P1 2.1982(17) 3_657 ?
N1 P1 1.631(3) 3_657 ?
N2 N3 1.226(4) . ?
N3 N4 1.121(5) . ?
C1 C2 1.508(5) . ?
C2 C7 1.378(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.390(5) . ?
C4 C8 1.504(5) . ?
C5 C6 1.406(5) . ?
C5 C10 1.499(5) . ?
C6 C7 1.392(5) . ?
C6 C9 1.507(5) . ?
C10 C11 1.389(5) . ?
C10 C15 1.406(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.406(5) . ?
C14 C16 1.492(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.401(5) . ?
C17 C18 1.384(5) . ?
C17 C22 1.503(5) . ?
C18 C19 1.381(6) . ?
C19 C20 1.380(6) . ?
C19 C24 1.508(6) . ?
C20 C21 1.391(5) . ?
C21 C23 1.508(5) . ?
