#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101082.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_7101082
loop_
_publ_author_name
'P. Comba'
'Shigemasa Kuwata'
'Gerald Linti'
'Hans Pritzkow'
'Mate Tarnai'
'Hubert Wadepohl'
_publ_section_title
;
Oxidative N-dealkylation in cobalt-bispidine-H2O2 systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602571d
_journal_year                    2006
_chemical_formula_sum            'C23 H29 Cl2 Co N4 O17'
_chemical_formula_weight         763.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.266(2)
_cell_angle_beta                 109.016(2)
_cell_angle_gamma                111.689(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7753(8)
_cell_length_b                   12.5214(10)
_cell_length_c                   15.2590(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1784.7(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.420
_cod_database_code               7101082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3562(6) 0.9967(5) 0.2503(4) 0.0331(13) Uani 1 1 d . A 1
H1 H 0.3305 1.0558 0.2141 0.040 Uiso 1 1 calc R A 1
C2 C 0.5156(6) 1.0567(6) 0.3199(4) 0.0356(13) Uani 1 1 d . A 1
C3 C 0.6131(7) 1.0891(5) 0.2616(4) 0.0375(14) Uani 1 1 d . A 1
C4 C 0.5999(6) 0.9739(5) 0.2107(4) 0.0348(13) Uani 1 1 d . A 1
C5 C 0.4422(6) 0.9121(5) 0.1401(4) 0.0293(12) Uani 1 1 d . A 1
H5 H 0.4271 0.9576 0.0875 0.035 Uiso 1 1 calc R A 1
C6 C 0.5575(7) 0.9799(6) 0.3897(4) 0.0432(16) Uani 1 1 d . A 1
H6A H 0.6574 1.0226 0.4334 0.052 Uiso 1 1 calc R A 1
H6B H 0.4945 0.9603 0.4270 0.052 Uiso 1 1 calc R A 1
C7 C 0.6418(7) 0.9011(6) 0.2862(4) 0.0434(16) Uani 1 1 d . A 1
H7A H 0.6369 0.8282 0.2558 0.052 Uiso 1 1 calc R A 1
H7B H 0.7416 0.9454 0.3296 0.052 Uiso 1 1 calc R A 1
C8 C 0.4179(6) 0.7893(5) 0.1000(4) 0.0333(13) Uani 1 1 d . A 1
C9 C 0.4408(7) 0.7683(5) 0.0194(4) 0.0369(14) Uani 1 1 d . A 1
H9 H 0.4660 0.8286 -0.0163 0.044 Uiso 1 1 calc R A 1
C10 C 0.4264(8) 0.6575(6) -0.0089(5) 0.0469(16) Uani 1 1 d . A 1
H10 H 0.4416 0.6401 -0.0645 0.056 Uiso 1 1 calc R A 1
C11 C 0.3893(8) 0.5714(6) 0.0455(5) 0.0475(16) Uani 1 1 d . A 1
H11 H 0.3797 0.4947 0.0277 0.057 Uiso 1 1 calc R A 1
C12 C 0.3666(8) 0.5989(6) 0.1256(5) 0.0474(16) Uani 1 1 d . A 1
H12 H 0.3401 0.5403 0.1623 0.057 Uiso 1 1 calc R A 1
C13 C 0.2575(6) 0.9517(6) 0.3043(4) 0.0424(15) Uani 1 1 d . A 1
C14 C 0.1977(7) 1.0178(7) 0.3354(4) 0.0487(17) Uani 1 1 d . A 1
H14 H 0.2145 1.0940 0.3207 0.058 Uiso 1 1 calc R A 1
C15 C 0.1132(8) 0.9725(9) 0.3882(5) 0.063(2) Uani 1 1 d . A 1
H15 H 0.0716 1.0172 0.4103 0.076 Uiso 1 1 calc R A 1
C16 C 0.0911(8) 0.8647(12) 0.4075(5) 0.081(4) Uani 1 1 d . A 1
H16 H 0.0315 0.8319 0.4424 0.098 Uiso 1 1 calc R A 1
C17 C 0.1521(9) 0.8027(9) 0.3781(5) 0.070(3) Uani 1 1 d . A 1
H17 H 0.1357 0.7269 0.3937 0.085 Uiso 1 1 calc R A 1
C18 C 0.5362(7) 1.1669(6) 0.3786(4) 0.0431(15) Uani 1 1 d . A 1
C19 C 0.5325(10) 1.3555(7) 0.3743(5) 0.060(2) Uani 1 1 d . A 1
H19A H 0.4534 1.3445 0.3963 0.090 Uiso 1 1 calc R A 1
H19B H 0.5360 1.4124 0.3311 0.090 Uiso 1 1 calc R A 1
H19C H 0.6229 1.3842 0.4282 0.090 Uiso 1 1 calc R A 1
C20 C 0.6946(7) 1.0012(6) 0.1512(4) 0.0412(15) Uani 1 1 d . A 1
C21 C 0.9012(10) 0.9964(11) 0.1341(6) 0.083(3) Uani 1 1 d . A 1
H21A H 0.8457 0.9543 0.0697 0.125 Uiso 1 1 calc R A 1
H21B H 0.9780 0.9701 0.1632 0.125 Uiso 1 1 calc R A 1
H21C H 0.9427 1.0801 0.1328 0.125 Uiso 1 1 calc R A 1
C22 C 0.1939(6) 0.8700(6) 0.1044(4) 0.0352(13) Uani 1 1 d . A 1
H22A H 0.1162 0.8510 0.1290 0.053 Uiso 1 1 calc R A 1
H22B H 0.1748 0.8035 0.0595 0.053 Uiso 1 1 calc R A 1
H22C H 0.1999 0.9379 0.0726 0.053 Uiso 1 1 calc R A 1
Cl1 Cl 0.24035(19) 0.26077(14) 0.11734(13) 0.0597(6) Uani 1 1 d G B 1
O9 O 0.1558(3) 0.2981(3) 0.04401(16) 0.101(3) Uani 1 1 d G B 1
O10 O 0.2140(5) 0.1440(2) 0.09003(17) 0.145(4) Uani 1 1 d G B 1
O11 O 0.3856(2) 0.3309(3) 0.13750(14) 0.091(2) Uani 1 1 d G B 1
O12 O 0.20601(16) 0.27005(16) 0.19784(12) 0.133(4) Uani 1 1 d G B 1
Cl2A Cl 0.2690(3) 0.3204(3) 0.5521(3) 0.075(2) Uani 0.500(9) 1 d PG C 1
O13A O 0.1383(4) 0.3351(5) 0.5318(3) 0.168(6) Uani 0.500(9) 1 d PG C 1
O14A O 0.3558(4) 0.3997(3) 0.5093(3) 0.168(6) Uani 0.500(9) 1 d PG C 1
O16A O 0.3423(4) 0.3428(4) 0.6510(4) 0.168(6) Uani 0.500(9) 1 d PG C 1
O15A O 0.2394(5) 0.2042(3) 0.5163(3) 0.168(6) Uani 0.500(9) 1 d PG C 1
Cl2B Cl 0.2416(3) 0.2954(3) 0.5077(3) 0.0668(18) Uani 0.500(9) 1 d PG C 2
O13B O 0.1656(4) 0.3595(4) 0.5224(3) 0.100(3) Uani 0.500(9) 1 d PG C 2
O14B O 0.3889(4) 0.3645(4) 0.5463(3) 0.100(3) Uani 0.500(9) 1 d PG C 2
O15B O 0.2104(5) 0.1965(3) 0.5512(4) 0.100(3) Uani 0.500(9) 1 d PG C 2
O16B O 0.2015(2) 0.2612(2) 0.4110(2) 0.100(3) Uani 0.500(9) 1 d PG C 2
Co1 Co 0.32636(9) 0.75833(7) 0.26045(6) 0.0434(4) Uani 1 1 d . A .
N1 N 0.5446(6) 0.8727(5) 0.3399(4) 0.0457(14) Uani 1 1 d . . .
N2 N 0.3311(5) 0.8967(4) 0.1828(3) 0.0301(10) Uani 1 1 d . . .
N3 N 0.3811(6) 0.7064(4) 0.1523(4) 0.0375(12) Uani 1 1 d . . .
N4 N 0.2384(6) 0.8448(6) 0.3258(4) 0.0524(16) Uani 1 1 d . . .
O1 O 0.7510(5) 1.1534(5) 0.3265(3) 0.0551(13) Uani 1 1 d . . .
H1A H 0.8036 1.1918 0.2982 0.083 Uiso 1 1 calc R A 1
O2 O 0.5703(5) 1.1521(4) 0.1897(3) 0.0401(10) Uani 1 1 d . . .
H2 H 0.5427 1.1988 0.2099 0.060 Uiso 1 1 calc R A 1
O3 O 0.5672(6) 1.1810(5) 0.4628(3) 0.0542(13) Uani 1 1 d . . .
O4 O 0.5106(5) 1.2450(4) 0.3258(3) 0.0453(11) Uani 1 1 d . . .
O5 O 0.6697(4) 1.0375(4) 0.0796(3) 0.0379(10) Uani 1 1 d . . .
O6 O 0.8073(5) 0.9734(6) 0.1884(3) 0.0604(15) Uani 1 1 d . . .
O7 O 0.1114(6) 0.6350(5) 0.1902(5) 0.0717(16) Uani 1 1 d . . .
O8 O 0.3452(7) 0.6345(6) 0.3449(5) 0.087(2) Uani 1 1 d . . .
C98 C 0.7902(14) 0.6672(16) 0.1916(11) 0.155(7) Uani 1 1 d . . .
H98A H 0.7678 0.7341 0.2030 0.232 Uiso 1 1 calc R . .
H98B H 0.8226 0.6395 0.2510 0.232 Uiso 1 1 calc R . .
H98C H 0.7044 0.6045 0.1473 0.232 Uiso 1 1 calc R . .
O99 O 0.8927(11) 0.6989(11) 0.1558(8) 0.144 Uani 1 1 d . . .
H101 H 0.562(7) 0.819(6) 0.397(5) 0.047(19) Uiso 1 1 d . . .
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
C1 N2 1.489(8) . ?
C1 C13 1.508(8) . ?
C1 C2 1.570(8) . ?
C1 H1 1.0000 . ?
C2 C6 1.522(8) . ?
C2 C18 1.531(9) . ?
C2 C3 1.539(8) . ?
C3 O1 1.400(8) . ?
C3 O2 1.419(7) . ?
C3 C4 1.559(9) . ?
C4 C20 1.531(8) . ?
C4 C7 1.541(7) . ?
C4 C5 1.563(8) . ?
C5 N2 1.496(7) . ?
C5 C8 1.537(8) . ?
C5 H5 1.0000 . ?
C6 N1 1.465(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.480(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.345(7) . ?
C8 C9 1.370(8) . ?
C9 C10 1.381(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(10) . ?
C11 H11 0.9500 . ?
C12 N3 1.334(8) . ?
C12 H12 0.9500 . ?
C13 N4 1.342(9) . ?
C13 C14 1.379(10) . ?
C14 C15 1.384(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.339(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.339(15) . ?
C16 H16 0.9500 . ?
C17 N4 1.384(10) . ?
C17 H17 0.9500 . ?
C18 O3 1.208(7) . ?
C18 O4 1.330(8) . ?
C19 O4 1.456(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O5 1.181(7) . ?
C20 O6 1.337(7) . ?
C21 O6 1.461(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.481(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1 O9 1.4049(10) . ?
Cl1 O11 1.4049(10) . ?
Cl1 O10 1.4074(10) . ?
Cl1 O12 1.4074(10) . ?
Cl2A O13A 1.4213(10) . ?
Cl2A O16A 1.4213(11) . ?
Cl2A O15A 1.4239(10) . ?
Cl2A O14A 1.4239(11) . ?
Cl2B O15B 1.4002(10) . ?
Cl2B O13B 1.4002(10) . ?
Cl2B O14B 1.4027(11) . ?
Cl2B O16B 1.4027(10) . ?
Co1 O8 2.064(6) . ?
Co1 N3 2.089(5) . ?
Co1 N4 2.096(7) . ?
Co1 N2 2.115(4) . ?
Co1 O7 2.136(6) . ?
Co1 N1 2.151(6) . ?
N1 H101 1.12(7) . ?
O1 H1A 0.8400 . ?
O2 H2 0.8400 . ?
C98 O99 1.325(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
