#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006294.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_2006294
loop_
_publ_author_name
'Ching-Fa Yao*'
'Yuh-Shih Chen'
'Wen-Chang Chen'
'Ren-Shyang  Sheu'
'Jen-Kou Lai'
'Chuen-Her Ueng*'
_publ_section_title
;
1,3-Diphenyl-2-tricyclo[3.3.1.1^3,7^]dec-2-ylidenepropane-1,3-diimine,
and its -1-imino-3-one and -1,3-dione Derivatives
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              956
_journal_page_last               959
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C25 H25 N O'
_chemical_formula_sum            'C25 H25 N O'
_chemical_formula_weight         355.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.360(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.1960(10)
_cell_length_b                   15.4780(10)
_cell_length_c                   12.664(3)
_cell_measurement_temperature    298
_cell_volume                     1917.7(5)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.231
_refine_ls_R_factor_obs          .043
_refine_ls_wR_factor_obs         .033
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 52 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
O 8.2(2) 21.6(3) 6.6(2) .6(2) .70(10) 4.2(2) O
N 11.1(2) 7.7(2) 3.70(10) 1.1(2) .20(10) -1.00(10) N
C1 4.3(2) 6.5(2) 3.60(10) -.30(10) 1.10(10) .20(10) C
C2 4.30(10) 6.0(2) 4.00(10) .20(10) 1.50(10) .40(10) C
C3 4.7(2) 6.1(2) 6.1(2) .80(10) 1.60(10) -.2(2) C
C4 7.2(2) 6.3(2) 6.3(2) .20(10) 2.9(2) -1.1(2) C
C5 6.6(2) 6.9(2) 5.0(2) -.7(2) 1.10(10) -1.0(2) C
C6 4.9(2) 6.4(2) 5.6(2) -.30(10) .60(10) .20(10) C
C7 4.10(10) 5.0(2) 5.7(2) .00(10) 1.50(10) -.10(10) C
C8 5.4(2) 6.2(2) 6.6(2) -.80(10) 2.50(10) -.1(2) C
C9 7.4(2) 5.2(2) 7.1(2) -.7(2) 2.8(2) .5(2) C
C10 7.4(2) 5.7(2) 8.6(2) -1.0(2) 2.4(2) -1.3(2) C
C11 7.4(2) 5.9(2) 7.2(2) 1.4(2) 2.0(2) 1.1(2) C
C12 5.2(2) 8.4(2) 4.0(2) -.10(10) .40(10) .20(10) C
C13 5.5(2) 6.2(2) 4.8(2) -1.20(10) 1.60(10) -.40(10) C
C1A 4.2(2) 5.3(2) 5.5(2) .20(10) 1.30(10) -.50(10) C
C2A 4.8(2) 6.8(2) 5.9(2) .10(10) 1.80(10) .1(2) C
C3A 6.7(2) 7.8(2) 7.6(2) 1.3(2) 3.5(2) 1.1(2) C
C4A 5.9(2) 8.4(2) 11.9(3) 1.5(2) 4.8(2) 1.7(2) C
C5A 3.9(2) 9.3(2) 11.5(3) .3(2) 2.0(2) -.3(2) C
C6A 4.4(2) 7.7(2) 7.0(2) .80(10) .60(10) -.8(2) C
C1B 4.8(2) 5.4(2) 5.5(2) -1.10(10) 1.60(10) -.50(10) C
C2B 6.4(2) 8.1(2) 7.6(2) -.1(2) 2.7(2) -1.1(2) C
C3B 7.2(2) 8.9(3) 12.5(3) 1.9(2) 2.7(2) -1.2(3) C
C4B 7.8(2) 7.9(3) 11.8(3) 1.3(2) .0(2) 1.6(3) C
C5B 8.9(2) 7.4(2) 6.9(2) .0(2) .7(2) 1.2(2) C
C6B 6.2(2) 5.7(2) 5.6(2) -.30(10) 1.30(10) .2(2) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
O .3343(2) .8956(2) .0453(2) Uani ? ? O
N .5391(2) .7468(2) .0490(2) Uani ? ? N
C1 .5278(2) .8498(2) .1877(2) Uani ? ? C
C2 .6100(2) .9105(2) .2447(2) Uani ? ? C
C3 .5605(2) .9964(2) .2762(2) Uani ? ? C
C4 .6215(3) 1.0110(2) .4006(2) Uani ? ? C
C5 .7782(3) 1.0105(2) .4293(2) Uani ? ? C
C6 .8259(2) .9227(2) .3992(2) Uani ? ? C
C7 .7647(2) .90660(10) .2751(2) Uani ? ? C
C8 .8125(2) .9786(2) .2106(2) Uani ? ? C
C9 .7663(3) 1.0663(2) .2418(2) Uani ? ? C
C10 .8259(3) 1.0817(2) .3652(2) Uani ? ? C
C11 .6105(3) 1.0680(2) .2133(2) Uani ? ? C
C12 .3769(3) .8651(2) .1392(2) Uani ? ? C
C13 .5756(2) .7677(2) .1478(2) Uani ? ? C
C1A .2784(2) .8385(2) .1993(2) Uani ? ? C
C2A .3184(2) .8235(2) .3111(2) Uani ? ? C
C3A .2244(3) .7981(2) .3654(2) Uani ? ? C
C4A .0906(3) .7863(2) .3073(3) Uani ? ? C
C5A .0495(3) .8002(2) .1957(3) Uani ? ? C
C6A .1417(3) .8272(2) .1411(2) Uani ? ? C
C1B .6656(2) .7066(2) .2266(2) Uani ? ? C
C2B .7339(3) .6423(2) .1869(2) Uani ? ? C
C3B .8132(3) .5829(2) .2568(3) Uani ? ? C
C4B .8258(3) .5856(2) .3677(3) Uani ? ? C
C5B .7586(3) .6485(2) .4081(2) Uani ? ? C
C6B .6793(3) .7088(2) .3384(2) Uani ? ? C
HN .491 .793 -.001 Uani ? ? H
H3 .450 .997 .256 Uani ? ? H
H4 .589 .960 .445 Uani ? ? H
H4' .588 1.072 .423 Uani ? ? H
H5 .821 1.022 .517 Uani ? ? H
H6 .936 .922 .419 Uani ? ? H
H6' .792 .873 .445 Uani ? ? H
H7 .798 .844 .253 Uani ? ? H
H8 .769 .968 .123 Uani ? ? H
H8' .923 .977 .230 Uani ? ? H
H9 .801 1.117 .197 Uani ? ? H
H10 .792 1.144 .387 Uani ? ? H
H10' .936 1.081 .386 Uani ? ? H
H11 .578 1.130 .235 Uani ? ? H
H11' .568 1.058 .126 Uani ? ? H
H2A .415 .830 .353 Uani ? ? H
H3A .253 .789 .445 Uani ? ? H
H4A .024 .768 .345 Uani ? ? H
H5A -.046 .792 .154 Uani ? ? H
H6A .111 .838 .061 Uani ? ? H
H2B .725 .639 .108 Uani ? ? H
H3B .862 .538 .228 Uani ? ? H
H4B .882 .542 .417 Uani ? ? H
H5B .767 .650 .487 Uani ? ? H
H6B .632 .754 .369 Uani ? ? H
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
O C12 . . 1.239(3) yes
O HN . . 2.435(2) yes
N C13 . . 1.243(3) yes
HN N . . .991(2) ?
C1 C2 . . 1.329(3) yes
C1 C12 . . 1.506(3) yes
C1 C13 . . 1.499(4) yes
C2 C3 . . 1.514(3) yes
C2 C7 . . 1.516(3) yes
C3 C4 . . 1.539(4) ?
C3 C11 . . 1.533(4) ?
C3 H3 . . 1.080(2) ?
C4 C5 . . 1.535(4) ?
C4 H4 . . 1.077(3) ?
C4 H4' . . 1.077(2) ?
C5 C6 . . 1.528(4) ?
C5 C10 . . 1.527(4) ?
C5 H5 . . 1.086(2) ?
C6 C7 . . 1.538(3) ?
C6 H6 . . 1.080(2) ?
C6 H6' . . 1.081(2) ?
C7 C8 . . 1.539(3) ?
C7 H7 . . 1.082(2) ?
C8 C9 . . 1.525(4) ?
C8 H8 . . 1.081(2) ?
C8 H8' . . 1.081(2) ?
C9 C10 . . 1.529(4) ?
C9 C11 . . 1.526(4) ?
C9 H9 . . 1.081(2) ?
C10 H10 . . 1.079(3) ?
C10 H10' . . 1.080(3) ?
C11 H11 . . 1.080(3) ?
C11 H11' . . 1.082(3) ?
C12 C1A . . 1.478(4) ?
C13 C1B . . 1.489(4) ?
C1A C2A . . 1.378(4) ?
C1A C6A . . 1.392(3) ?
C2A C3A . . 1.385(4) ?
C2A H2A . . .982(2) ?
C3A C4A . . 1.368(4) ?
C3A H3A . . .981(3) ?
C4A C5A . . 1.373(5) ?
C4A H4A . . .979(3) ?
C5A C6A . . 1.379(4) ?
C5A H5A . . .979(3) ?
C6A H6A . . .982(3) ?
C1B C2B . . 1.387(4) ?
C1B C6B . . 1.383(4) ?
C2B C3B . . 1.371(5) ?
C2B H2B . . .981(3) ?
C3B C4B . . 1.375(6) ?
C3B H3B . . .983(3) ?
C4B C5B . . 1.370(5) ?
C4B H4B . . .985(3) ?
C5B C6B . . 1.378(4) ?
C5B H5B . . .982(3) ?
C6B H6B . . .986(3) ?