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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051522.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_7051522
loop_
_publ_author_name
'Christoph Janiak'
'Anne-Christine Chamayou'
'Thomas Dorn'
_publ_section_title
;
Hydrophilic interior between hydrophobic regions in
inverse bilayer structures of cation-1,1'-binaphthalene-2,2'-diyl
phosphate salts
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              156
_journal_page_last               167
_journal_paper_doi               10.1039/b510617f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C46 H54 Cu O17 P2'
_chemical_formula_weight         1004.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.860(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.876(6)
_cell_length_b                   8.6579(13)
_cell_length_c                   13.225(2)
_cell_measurement_temperature    203(2)
_cell_volume                     4612.5(12)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.446
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu Cu 0.0000 0.0000 0.0000 0.0320(2) Uani 1 2 d S . .
O5 O 0.03707(10) 0.0037(5) 0.1253(3) 0.0469(10) Uani 1 1 d D . .
H51 H 0.0386(15) -0.072(6) 0.176(4) 0.070 Uiso 1 1 d D . .
H52 H 0.0520(15) 0.086(7) 0.132(5) 0.070 Uiso 1 1 d . . .
O6 O -0.02268(9) -0.1847(4) 0.0586(3) 0.0457(10) Uani 1 1 d . . .
H61 H -0.0237 -0.1722 0.1198 0.069 Uiso 1 1 calc R . .
C21 C -0.0189 -0.3449 0.0399 0.059 Uani 1 1 d . . .
H21A H -0.0317 -0.4051 0.0767 0.088 Uiso 1 1 calc R . .
H21B H 0.0043 -0.3731 0.0653 0.088 Uiso 1 1 calc R . .
H21C H -0.0267 -0.3656 -0.0349 0.088 Uiso 1 1 calc R . .
O7 O -0.02509(10) 0.1550(5) 0.0818(3) 0.0646(13) Uani 1 1 d . . .
H71 H -0.0144 0.2263 0.1175 0.097 Uiso 1 1 calc R . .
C22 C -0.0578 0.1849 0.0611 0.099 Uani 1 1 d . . .
H22A H -0.0615 0.2594 0.1114 0.148 Uiso 1 1 calc R . .
H22B H -0.0696 0.0902 0.0662 0.148 Uiso 1 1 calc R . .
H22C H -0.0658 0.2266 -0.0094 0.148 Uiso 1 1 calc R . .
P P 0.07161(3) 0.65914(16) 0.27191(11) 0.0293(3) Uani 1 1 d . . .
O1 O 0.09981(8) 0.6388(4) 0.3820(2) 0.0292(8) Uani 1 1 d . . .
O2 O 0.09336(8) 0.7144(4) 0.1949(2) 0.0312(8) Uani 1 1 d . . .
O3 O 0.05739(8) 0.5026(4) 0.2437(3) 0.0377(9) Uani 1 1 d . . .
O4 O 0.04909(8) 0.7900(4) 0.2757(3) 0.0339(9) Uani 1 1 d . . .
C1 C 0.12413(12) 0.6493(6) 0.2024(4) 0.0292(12) Uani 1 1 d . . .
C2 C 0.12699(13) 0.5535(6) 0.1195(4) 0.0347(13) Uani 1 1 d . . .
H2 H 0.1083 0.5318 0.0632 0.042 Uiso 1 1 calc R . .
C3 C 0.15719(13) 0.4924(6) 0.1215(4) 0.0368(13) Uani 1 1 d . . .
H3 H 0.1593 0.4312 0.0650 0.044 Uiso 1 1 calc R . .
C4 C 0.18519(12) 0.5189(6) 0.2062(4) 0.0333(12) Uani 1 1 d . . .
C5 C 0.21648(14) 0.4521(6) 0.2113(5) 0.0425(15) Uani 1 1 d . . .
H5 H 0.2189 0.3911 0.1551 0.051 Uiso 1 1 calc R . .
C6 C 0.24309(14) 0.4742(7) 0.2955(5) 0.0446(15) Uani 1 1 d . . .
H6 H 0.2636 0.4286 0.2973 0.054 Uiso 1 1 calc R . .
C7 C 0.23984(13) 0.5652(6) 0.3797(5) 0.0402(14) Uani 1 1 d . . .
H7 H 0.2583 0.5797 0.4381 0.048 Uiso 1 1 calc R . .
C8 C 0.21028(12) 0.6330(6) 0.3782(4) 0.0329(12) Uani 1 1 d . . .
H8 H 0.2085 0.6922 0.4360 0.039 Uiso 1 1 calc R . .
C9 C 0.18229(12) 0.6155(5) 0.2908(4) 0.0275(11) Uani 1 1 d . . .
C10 C 0.15075(11) 0.6870(5) 0.2852(4) 0.0245(11) Uani 1 1 d . . .
C11 C 0.12102(12) 0.7645(6) 0.4159(4) 0.0280(12) Uani 1 1 d . . .
C12 C 0.11614(12) 0.8541(6) 0.4992(4) 0.0350(13) Uani 1 1 d . . .
H12 H 0.0990 0.8301 0.5299 0.042 Uiso 1 1 calc R . .
C13 C 0.13666(12) 0.9758(7) 0.5345(4) 0.0385(14) Uani 1 1 d . . .
H13 H 0.1345 1.0319 0.5932 0.046 Uiso 1 1 calc R . .
C14 C 0.16107(12) 1.0197(6) 0.4851(4) 0.0319(12) Uani 1 1 d . . .
C15 C 0.17994(13) 1.1555(6) 0.5143(5) 0.0407(14) Uani 1 1 d . . .
H15 H 0.1775 1.2134 0.5718 0.049 Uiso 1 1 calc R . .
C16 C 0.20161(14) 1.2045(6) 0.4613(5) 0.0491(16) Uani 1 1 d . . .
H16 H 0.2138 1.2959 0.4816 0.059 Uiso 1 1 calc R . .
C17 C 0.20574(13) 1.1178(6) 0.3758(5) 0.0414(15) Uani 1 1 d . . .
H17 H 0.2205 1.1525 0.3384 0.050 Uiso 1 1 calc R . .
C18 C 0.18853(11) 0.9837(6) 0.3466(4) 0.0308(12) Uani 1 1 d . . .
H18 H 0.1919 0.9265 0.2900 0.037 Uiso 1 1 calc R . .
C19 C 0.16569(12) 0.9293(5) 0.4002(4) 0.0274(11) Uani 1 1 d . . .
C20 C 0.14586(11) 0.7928(5) 0.3688(4) 0.0239(11) Uani 1 1 d . . .
O8 O 0.0000 0.3475(7) 0.2500 0.0457(15) Uani 1 2 d S . .
H81 H 0.0176(13) 0.401(7) 0.253(5) 0.069 Uiso 1 1 d . . .
O9 O 0.07982(10) 0.2344(4) 0.1885(3) 0.0422(10) Uani 1 1 d . . .
H91 H 0.0729(15) 0.318(7) 0.191(5) 0.063 Uiso 1 1 d . . .
C23 C 0.11041(14) 0.2009(8) 0.2622(5) 0.0590(18) Uani 1 1 d . . .
H23A H 0.1283 0.2481 0.2397 0.088 Uiso 1 1 calc R . .
H23B H 0.1136 0.0899 0.2672 0.088 Uiso 1 1 calc R . .
H23C H 0.1103 0.2416 0.3304 0.088 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
Cu O5 1.937(4) 5 ?
Cu O5 1.937(4) . ?
Cu O6 2.112(4) . ?
Cu O6 2.112(4) 5 ?
Cu O7 2.167(4) . ?
Cu O7 2.167(4) 5 ?
O5 H51 0.93(4) . ?
O5 H52 0.94(6) . ?
O6 C21 1.425(4) . ?
O6 H61 0.8300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
O7 C22 1.346(4) . ?
O7 H71 0.8300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
P O4 1.483(3) . ?
P O3 1.486(4) . ?
P O2 1.614(3) . ?
P O1 1.614(3) . ?
O1 C11 1.399(6) . ?
O2 C1 1.385(6) . ?
C1 C10 1.372(6) . ?
C1 C2 1.405(7) . ?
C2 C3 1.364(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.401(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.417(7) . ?
C4 C9 1.429(7) . ?
C5 C6 1.356(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.365(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.411(7) . ?
C8 H8 0.9400 . ?
C9 C10 1.442(6) . ?
C10 C20 1.492(6) . ?
C11 C20 1.373(6) . ?
C11 C12 1.406(7) . ?
C12 C13 1.359(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.408(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.411(7) . ?
C14 C19 1.425(7) . ?
C15 C16 1.358(8) . ?
C15 H15 0.9400 . ?
C16 C17 1.406(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.417(6) . ?
C18 H18 0.9400 . ?
C19 C20 1.439(6) . ?
O8 H81 0.86(5) . ?
O9 C23 1.412(6) . ?
O9 H91 0.78(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
