#------------------------------------------------------------------------------
#$Date: 2018-09-14 11:47:07 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100572.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_7100572
loop_
_publ_author_name
'Ebran, Jean-Philippe'
'Hazell, Rita G.'
'Skrydstrup, Troels'
_publ_section_title
;
 Samarium diiodide-induced intramolecular pinacol coupling of dinitrones:
 synthesis of cyclic cis-vicinal diamines
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   43
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5402
_journal_page_last               5404
_journal_paper_doi               10.1039/b511491h
_journal_year                    2005
_chemical_formula_moiety         'C22 H26 N2 O'
_chemical_formula_sum            'C22 H26 N2 O'
_chemical_formula_weight         334.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.1490(4)
_cell_length_b                   20.4254(9)
_cell_length_c                   7.2291(3)
_cell_measurement_temperature    100
_cell_volume                     1793.89(12)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.238
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100572
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +x,+y,+z
2 -x,-y,+z
3 1/2+x,1/2-y,+z
4 1/2-x,1/2+y,+z
5 +x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/2+x,-y,1/2+z
8 1/2-x,+y,1/2+z
loop_
_atom_site_label
_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
O 0.0000 0.00000 -0.1141 0.0369(11) Uani 1.0
N 0.0219(1) 0.05250(6) 0.1651(3) 0.0238(6) Uani 1.0
C1 0.0000 0.00000 0.0555(4) 0.0235(10) Uani 1.0
C2 0.0047(3) 0.03711(15) 0.3652(5) 0.0138(6) Uiso 0.5
C3 0.1176(3) 0.03603(17) 0.4636(6) 0.0248(6) Uiso 0.5
C4 0.1573(3) -0.03599(17) 0.4414(6) 0.0299(16) Uani 0.5
C5 0.0495(4) -0.07575(20) 0.4736(7) 0.0246(9) Uiso 0.5
C6 -0.0369(3) -0.03692(16) 0.3618(6) 0.0175(7) Uiso 0.5
C7 -0.0752(4) 0.08277(19) 0.4597(7) 0.0244(9) Uiso 0.5
C8 -0.1512(3) -0.04742(18) 0.4337(6) 0.0274(7) Uiso 0.5
C9 0.0584(1) 0.11482(8) 0.0900(4) 0.0265(8) Uani 1.0
C10 -0.0324(1) 0.16528(7) 0.0649(3) 0.0196(6) Uani 1.0
C11 -0.0217(1) 0.22784(7) 0.1400(3) 0.0222(7) Uani 1.0
C12 -0.1039(2) 0.27429(7) 0.1125(3) 0.0256(7) Uani 1.0
C13 -0.1960(1) 0.25931(8) 0.0090(4) 0.0269(8) Uani 1.0
C14 -0.2072(1) 0.19698(8) -0.0671(4) 0.0255(7) Uani 1.0
C15 -0.1256(1) 0.15045(7) -0.0387(4) 0.0231(7) Uani 1.0
H3a 0.1105 0.0472 0.5901 0.046 Uiso 0.5
H3b 0.1677 0.0654 0.4053 0.046 Uiso 0.5
H4a 0.2115 -0.0469 0.5303 0.037 Uiso 0.5
H4b 0.1856 -0.0437 0.3203 0.037 Uiso 0.5
H5a 0.0307 -0.0768 0.6012 0.032 Uiso 0.5
H5b 0.0561 -0.1191 0.4283 0.032 Uiso 0.5
H7a -0.0859 0.0729 0.5868 0.029 Uiso 0.5
H7b -0.1439 0.0799 0.3982 0.029 Uiso 0.5
H7c -0.0474 0.1261 0.4501 0.029 Uiso 0.5
H8a -0.1760 -0.0916 0.4312 0.033 Uiso 0.5
H8b -0.2000 -0.0222 0.3594 0.033 Uiso 0.5
H8c -0.1537 -0.0325 0.5573 0.033 Uiso 0.5
H9a 0.0910 0.1069 -0.0278 0.032 Uiso 1.0
H9b 0.1121 0.1326 0.1710 0.032 Uiso 1.0
H11 0.0419 0.2388 0.2098 0.027 Uiso 1.0
H12 -0.0966 0.3166 0.1653 0.031 Uiso 1.0
H13 -0.2516 0.2914 -0.0102 0.033 Uiso 1.0
H14 -0.2704 0.1864 -0.1384 0.031 Uiso 1.0
H15 -0.1335 0.1080 -0.0908 0.028 Uiso 1.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O C1 1.226(3) . .
N C1 1.359(2) . .
N C9 1.453(2) . .
N C6 1.469(4) 2_555 .
N C2 1.495(4) . .
C2 C7 1.509(6) . .
C2 C3 1.546(5) . .
C2 C6 1.594(4) . .
C3 C4 1.556(5) . .
C4 C5 1.559(6) . .
C5 C6 1.544(6) . .
C6 C8 1.498(6) . .
C9 C10 1.520(2) . .
C10 C15 1.391(2) . .
C10 C11 1.395(2) . .
C11 C12 1.392(2) . .
C12 C13 1.380(3) . .
C13 C14 1.393(2) . .
C14 C15 1.389(2) . .
C3 H3a 0.95 . .
C3 H3b 0.95 . .
C4 H4a 0.95 . .
C4 H4b 0.95 . .
C5 H5b 0.95 . .
C5 H5a 0.95 . .
C7 H7b 0.95 . .
C7 H7c 0.95 . .
C7 H7a 0.95 . .
C8 H8c 0.95 . .
C8 H8b 0.95 . .
C8 H8a 0.95 . .
C9 H9b 0.95 . .
C9 H9a 0.95 . .
C11 H11 0.95 . .
C12 H12 0.95 . .
C13 H13 0.95 . .
C14 H14 0.95 . .
C15 H15 0.95 . .
