#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109942.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_4109942
loop_
_publ_author_name
'Zhong-Lin Lu'
'C. Tony Liu'
'Alexei A. Neverov'
'R. Stan Brown'
_publ_section_title
;
 Rapid Three-Step Cleavage of RNA and DNA Model Systems Promoted by a
 Dinuclear Cu(II) Complex in Methanol. Energetic Origins of the Catalytic
 Efficacy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11642
_journal_page_last               11652
_journal_paper_doi               10.1021/ja073780l
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C27 H54 Cu2 F9 N6 O13 S3'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.196(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.647(4)
_cell_length_b                   14.230(3)
_cell_length_c                   16.367(4)
_cell_volume                     4086.0(16)
_cod_data_source_file            ja073780lsi20070606_025700.cif
_cod_data_source_block           rs24t
_cod_original_cell_volume        4086.02
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C27 H54 N6 O13 F9 S3 Cu2'
_cod_database_code               4109942
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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,-y,-z
6 x,-y,z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 Cu 0.40439(6) 0.38544(8) 0.24327(6) 1 0.04817
O1H O 0.3793(4) 0.5000 0.1875(4) 1 0.04405
O1W O 0.4462(5) 0.5000 0.3406(5) 1 0.04462
H1W H 0.408(9) 0.5000 0.376(9) 1 0.09000
H2W H 0.493(6) 0.5000 0.361(6) 1 0.03000
N1 N 0.2924(4) 0.3373(5) 0.2567(4) 1 0.04246
N2 N 0.4512(4) 0.2839(6) 0.3126(4) 1 0.06080
H2C H 0.4407 0.2288 0.2830 1 0.07300
N3 N 0.4463(5) 0.3214(7) 0.1467(5) 1 0.07180
H3C H 0.4507 0.3683 0.1079 1 0.08600
C1 C 0.2454(6) 0.5000 0.2854(7) 0.5 0.03792
H1A H 0.2974 0.5000 0.3148 0.5 0.04500
H1B H 0.2087 0.5000 0.3271 0.5 0.04500
C2 C 0.2343(4) 0.4107(5) 0.2342(5) 1 0.04176
H2A H 0.1833 0.3845 0.2405 1 0.05000
H2B H 0.2355 0.4271 0.1756 1 0.05000
C3 C 0.2817(5) 0.3042(6) 0.3412(5) 1 0.04862
H3A H 0.2308 0.2747 0.3392 1 0.05800
H3B H 0.2815 0.3600 0.3773 1 0.05800
C4 C 0.3391(5) 0.2361(7) 0.3802(5) 1 0.05870
H4A H 0.3373 0.1787 0.3459 1 0.07100
H4B H 0.3237 0.2180 0.4344 1 0.07100
C5 C 0.4197(5) 0.2699(7) 0.3924(5) 1 0.05889
H5A H 0.4219 0.3300 0.4231 1 0.07100
H5B H 0.4514 0.2235 0.4257 1 0.07100
C6 C 0.5366(5) 0.2929(8) 0.3231(6) 1 0.07087
H6A H 0.5599 0.2310 0.3377 1 0.08500
H6B H 0.5524 0.3374 0.3682 1 0.08500
C7 C 0.5635(6) 0.3280(9) 0.2438(6) 1 0.07515
H7A H 0.5550 0.3967 0.2400 1 0.09000
H7B H 0.6191 0.3170 0.2459 1 0.09000
C8 C 0.5253(5) 0.2831(8) 0.1678(6) 1 0.07635
H8A H 0.5225 0.2144 0.1763 1 0.09100
H8B H 0.5558 0.2946 0.1215 1 0.09100
C9 C 0.3917(7) 0.2526(9) 0.1070(6) 1 0.08366
H9A H 0.4025 0.1904 0.1326 1 0.10000
H9B H 0.3999 0.2474 0.0483 1 0.10000
C10 C 0.3068(6) 0.2777(7) 0.1130(5) 1 0.06370
H10A H 0.2990 0.3450 0.0996 1 0.07600
H10B H 0.2747 0.2410 0.0711 1 0.07600
C11 C 0.2796(6) 0.2586(6) 0.1981(5) 1 0.05733
H11A H 0.2244 0.2441 0.1905 1 0.06800
H11B H 0.3063 0.2023 0.2223 1 0.06800
O1 O 0.3808(8) 0.6279(8) -0.0348(9) 0.5 0.06734
O2 O 0.4484(4) 0.5000 -0.0969(5) 0.5 0.04754
C12 C 0.3018(7) 0.5000 -0.1170(7) 0.5 0.04576
S1 S 0.3878(2) 0.5291(3) -0.0505(2) 0.5 0.04227
F1 F 0.2411(6) 0.4652(7) -0.0889(8) 0.5 0.08079
F3 F 0.3081(7) 0.4574(9) -0.1918(7) 0.5 0.08259
O4 O 0.3223(9) 0.6329(16) 0.5421(10) 0.5 0.06737
O5 O 0.4029(5) 0.5000 0.6166(5) 0.5 0.06737
O6 O 0.3725(5) 0.5000 0.4741(6) 0.5 0.06737
S2 S 0.3496(2) 0.5392(3) 0.5475(2) 0.5 0.03299
F6 F 0.2913(7) 0.6258(10) 0.5663(9) 0.5 0.07139
O7 O 0.5518(6) 0.0000 0.2378(7) 1 0.09155
O8 O 0.4390(4) 0.0838(6) 0.2571(4) 1 0.08427
C14 C 0.5082(9) 0.0000 0.3795(9) 0.5 0.06661
S3 S 0.48177(18) 0.0000 0.27051(19) 0.5 0.05056
F7A F 0.431(5) 0.0000 0.419(3) 0.7 0.03000
F8A F 0.5406(12) -0.0717(7) 0.4105(9) 0.69 0.07000
F4 F 0.2123(5) 0.4746(11) 0.5078(6) 0.5 0.07333
F5 F 0.2424(5) 0.5000 0.6343(5) 0.5 0.08519
O9 O 0.5000 0.078(3) 0.0000 1.0 0.15200
C15 C 0.439(2) 0.0000 -0.007(2) 0.5 0.27000
C16 C 0.3668(16) 0.0000 -0.045(3) 0.5 0.37000
H16A H 0.3430 -0.0610 -0.0368 0.5 0.55100
H16B H 0.3680 0.0113 -0.1038 0.5 0.55100
H16C H 0.3373 0.0497 -0.0216 0.5 0.55100
O3 O 0.3761(7) 0.5292(8) 0.0194(6) 0.5 0.06955
C13 C 0.2700(9) 0.4649(12) 0.5660(10) 0.5 0.04781
F2 F 0.2950(6) 0.4112(7) -0.1296(8) 0.5 0.06339
F7B F 0.4527(14) 0.033(2) 0.4206(9) 0.43 0.06700
F8B F 0.569(2) -0.0755(14) 0.3930(17) 0.31 0.05900
