#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051520.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_7051520
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            'C43 H48 N6 O13 P2'
_chemical_formula_weight         918.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.363(3)
_cell_angle_beta                 98.274(3)
_cell_angle_gamma                112.770(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0813(15)
_cell_length_b                   11.2429(17)
_cell_length_c                   21.107(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2165.7(6)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.409
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7051520
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
P1 P 0.10144(8) 0.38044(7) 0.34076(3) 0.03233(19) Uani 1 1 d . . .
O1 O 0.18901(16) 0.46196(15) 0.28896(7) 0.0300(4) Uani 1 1 d . . .
O2 O -0.06143(16) 0.30320(15) 0.29961(8) 0.0321(4) Uani 1 1 d . . .
O3 O 0.16804(17) 0.28713(15) 0.35897(7) 0.0344(5) Uani 1 1 d . . .
O4 O 0.08661(18) 0.46672(16) 0.39300(8) 0.0395(5) Uani 1 1 d . . .
C1 C 0.1204(3) 0.5311(2) 0.25322(11) 0.0259(6) Uani 1 1 d . . .
C2 C 0.1752(3) 0.6650(2) 0.27089(11) 0.0320(7) Uani 1 1 d . . .
H2 H 0.2559 0.7063 0.3045 0.038 Uiso 1 1 calc R . .
C3 C 0.1097(3) 0.7348(2) 0.23849(12) 0.0321(7) Uani 1 1 d . . .
H3 H 0.1461 0.8253 0.2498 0.038 Uiso 1 1 calc R . .
C4 C -0.0122(3) 0.6736(2) 0.18804(12) 0.0284(6) Uani 1 1 d . . .
C5 C -0.0845(3) 0.7449(3) 0.15627(13) 0.0387(7) Uani 1 1 d . . .
H5 H -0.0470 0.8356 0.1667 0.046 Uiso 1 1 calc R . .
C6 C -0.2080(3) 0.6838(3) 0.11052(13) 0.0409(7) Uani 1 1 d . . .
H6 H -0.2547 0.7324 0.0895 0.049 Uiso 1 1 calc R . .
C7 C -0.2647(3) 0.5484(2) 0.09508(12) 0.0335(7) Uani 1 1 d . . .
H7 H -0.3511 0.5064 0.0644 0.040 Uiso 1 1 calc R . .
C8 C -0.1963(3) 0.4771(2) 0.12385(11) 0.0293(6) Uani 1 1 d . . .
H8 H -0.2359 0.3865 0.1124 0.035 Uiso 1 1 calc R . .
C9 C -0.0670(3) 0.5364(2) 0.17060(11) 0.0267(6) Uani 1 1 d . . .
C10 C 0.0071(3) 0.4654(2) 0.20355(11) 0.0234(6) Uani 1 1 d . . .
C11 C -0.0769(3) 0.2451(2) 0.23727(12) 0.0298(7) Uani 1 1 d . . .
C12 C -0.1308(3) 0.1093(2) 0.22710(14) 0.0376(7) Uani 1 1 d . . .
H12 H -0.1535 0.0603 0.2616 0.045 Uiso 1 1 calc R . .
C13 C -0.1500(3) 0.0494(3) 0.16673(14) 0.0424(8) Uani 1 1 d . . .
H13 H -0.1910 -0.0420 0.1592 0.051 Uiso 1 1 calc R . .
C14 C -0.1095(3) 0.1218(3) 0.11477(13) 0.0347(7) Uani 1 1 d . . .
C15 C -0.1192(3) 0.0609(3) 0.05257(14) 0.0470(8) Uani 1 1 d . . .
H15 H -0.1592 -0.0304 0.0445 0.056 Uiso 1 1 calc R . .
C16 C -0.0718(3) 0.1320(3) 0.00442(14) 0.0513(9) Uani 1 1 d . . .
H16 H -0.0788 0.0897 -0.0365 0.062 Uiso 1 1 calc R . .
C17 C -0.0125(3) 0.2681(3) 0.01536(13) 0.0433(8) Uani 1 1 d . . .
H17 H 0.0220 0.3170 -0.0179 0.052 Uiso 1 1 calc R . .
C18 C -0.0048(3) 0.3302(3) 0.07467(12) 0.0353(7) Uani 1 1 d . . .
H18 H 0.0338 0.4215 0.0813 0.042 Uiso 1 1 calc R . .
C19 C -0.0538(2) 0.2594(2) 0.12591(12) 0.0279(6) Uani 1 1 d . . .
C20 C -0.0440(2) 0.3218(2) 0.18860(12) 0.0260(6) Uani 1 1 d . . .
P2 P 0.47316(8) 0.08085(7) 0.36284(3) 0.03130(19) Uani 1 1 d . . .
O5 O 0.33173(16) 0.04061(15) 0.30633(7) 0.0284(4) Uani 1 1 d . . .
O6 O 0.59195(16) 0.06378(15) 0.32390(7) 0.0287(4) Uani 1 1 d . . .
O7 O 0.53313(18) 0.22040(16) 0.38810(7) 0.0372(5) Uani 1 1 d . . .
O8 O 0.42846(18) -0.01834(17) 0.40779(7) 0.0386(5) Uani 1 1 d . . .
C21 C 0.3471(3) 0.0899(2) 0.24697(11) 0.0256(6) Uani 1 1 d . . .
C22 C 0.2853(3) 0.1795(2) 0.23348(12) 0.0317(7) Uani 1 1 d . . .
H22 H 0.2409 0.2072 0.2641 0.038 Uiso 1 1 calc R . .
C23 C 0.2901(3) 0.2261(2) 0.17547(12) 0.0333(7) Uani 1 1 d . . .
H23 H 0.2436 0.2823 0.1649 0.040 Uiso 1 1 calc R . .
C24 C 0.3647(3) 0.1905(2) 0.13104(11) 0.0267(6) Uani 1 1 d . . .
C25 C 0.3768(3) 0.2430(2) 0.07140(12) 0.0329(7) Uani 1 1 d . . .
H25 H 0.3269 0.2959 0.0596 0.040 Uiso 1 1 calc R . .
C26 C 0.4596(3) 0.2179(2) 0.03114(12) 0.0350(7) Uani 1 1 d . . .
H26 H 0.4663 0.2530 -0.0082 0.042 Uiso 1 1 calc R . .
C27 C 0.5347(3) 0.1394(2) 0.04875(11) 0.0301(6) Uani 1 1 d . . .
H27 H 0.5958 0.1260 0.0220 0.036 Uiso 1 1 calc R . .
C28 C 0.5206(2) 0.0821(2) 0.10418(11) 0.0264(6) Uani 1 1 d . . .
H28 H 0.5697 0.0277 0.1142 0.032 Uiso 1 1 calc R . .
C29 C 0.4332(2) 0.1034(2) 0.14658(11) 0.0243(6) Uani 1 1 d . . .
C30 C 0.4145(2) 0.0438(2) 0.20504(11) 0.0231(6) Uani 1 1 d . . .
C31 C 0.5494(3) -0.0489(2) 0.28020(11) 0.0254(6) Uani 1 1 d . . .
C32 C 0.6013(3) -0.1423(2) 0.29972(12) 0.0328(7) Uani 1 1 d . . .
H32 H 0.6569 -0.1302 0.3412 0.039 Uiso 1 1 calc R . .
C33 C 0.5708(3) -0.2502(2) 0.25834(12) 0.0350(7) Uani 1 1 d . . .
H33 H 0.6090 -0.3113 0.2705 0.042 Uiso 1 1 calc R . .
C34 C 0.4820(3) -0.2714(2) 0.19715(12) 0.0291(6) Uani 1 1 d . . .
C35 C 0.4435(3) -0.3870(2) 0.15504(12) 0.0366(7) Uani 1 1 d . . .
H35 H 0.4812 -0.4484 0.1672 0.044 Uiso 1 1 calc R . .
C36 C 0.3527(3) -0.4104(3) 0.09715(13) 0.0385(7) Uani 1 1 d . . .
H36 H 0.3300 -0.4866 0.0692 0.046 Uiso 1 1 calc R . .
C37 C 0.2934(3) -0.3210(2) 0.07935(12) 0.0332(7) Uani 1 1 d . . .
H37 H 0.2281 -0.3390 0.0400 0.040 Uiso 1 1 calc R . .
C38 C 0.3292(3) -0.2075(2) 0.11852(11) 0.0273(6) Uani 1 1 d . . .
H38 H 0.2884 -0.1485 0.1055 0.033 Uiso 1 1 calc R . .
C39 C 0.4267(3) -0.1774(2) 0.17821(11) 0.0242(6) Uani 1 1 d . . .
C40 C 0.4669(2) -0.0597(2) 0.22093(11) 0.0231(6) Uani 1 1 d . . .
N1 N 0.2620(3) 0.4338(2) 0.51733(11) 0.0407(7) Uani 1 1 d . . .
H1A H 0.247(3) 0.477(2) 0.5500(12) 0.061 Uiso 1 1 d . . .
H1B H 0.219(3) 0.434(3) 0.4747(12) 0.061 Uiso 1 1 d . . .
N2 N 0.3781(3) 0.3190(2) 0.47292(11) 0.0394(7) Uani 1 1 d . . .
H2A H 0.320(3) 0.308(2) 0.4317(11) 0.059 Uiso 1 1 d . . .
H2B H 0.446(3) 0.288(2) 0.4746(12) 0.059 Uiso 1 1 d . . .
N3 N 0.4361(3) 0.3883(2) 0.58168(12) 0.0406(7) Uani 1 1 d . . .
H3A H 0.430(3) 0.441(2) 0.6156(12) 0.061 Uiso 1 1 d . . .
H3B H 0.504(3) 0.356(3) 0.5856(13) 0.061 Uiso 1 1 d . . .
C41 C 0.3610(3) 0.3809(2) 0.52365(13) 0.0309(7) Uani 1 1 d . . .
N4 N -0.1139(3) -0.1273(2) 0.43511(12) 0.0401(7) Uani 1 1 d . . .
H4A H -0.181(3) -0.117(3) 0.4550(12) 0.060 Uiso 1 1 d . . .
H4B H -0.106(3) -0.204(2) 0.4300(12) 0.060 Uiso 1 1 d . . .
N5 N -0.0510(3) 0.0791(3) 0.40866(12) 0.0492(8) Uani 1 1 d . . .
H5A H -0.122(3) 0.090(3) 0.4293(13) 0.074 Uiso 1 1 d . . .
H5B H 0.010(3) 0.151(3) 0.3913(12) 0.074 Uiso 1 1 d . . .
N6 N 0.0733(3) -0.0430(3) 0.37954(13) 0.0563(8) Uani 1 1 d . . .
H6A H 0.124(3) 0.026(3) 0.3604(14) 0.084 Uiso 1 1 d . . .
H6B H 0.089(3) -0.119(3) 0.3822(14) 0.084 Uiso 1 1 d . . .
C42 C -0.0301(3) -0.0286(3) 0.40816(12) 0.0368(7) Uani 1 1 d . . .
O9 O 0.0433(2) 0.7020(2) 0.42218(10) 0.0555(7) Uani 1 1 d . . .
H9A H 0.083(3) 0.701(3) 0.4635(13) 0.083 Uiso 1 1 d . . .
H9B H 0.043(3) 0.634(3) 0.4026(14) 0.083 Uiso 1 1 d . . .
O10 O 0.3706(2) 0.7266(2) 0.43545(12) 0.0542(7) Uani 1 1 d . . .
H10A H 0.387(3) 0.811(3) 0.4308(14) 0.081 Uiso 1 1 d . . .
H10B H 0.288(3) 0.689(3) 0.4300(16) 0.081 Uiso 1 1 d . . .
O11 O 0.8453(2) 0.3224(3) 0.45382(11) 0.0691(8) Uani 1 1 d . . .
H11A H 0.903(3) 0.375(3) 0.4297(15) 0.104 Uiso 1 1 d . . .
H11B H 0.765(3) 0.290(3) 0.4320(16) 0.104 Uiso 1 1 d . . .
O12 O 0.3042(2) 0.0131(2) 0.52034(9) 0.0489(6) Uani 1 1 d . . .
H12A H 0.322(3) 0.010(3) 0.4860(12) 0.073 Uiso 1 1 d . . .
H12B H 0.387(3) 0.027(3) 0.5428(13) 0.073 Uiso 1 1 d . . .
O13 O 0.6384(3) 0.44649(19) 0.33857(11) 0.0682(7) Uani 1 1 d . . .
H13A H 0.590(3) 0.373(3) 0.3504(15) 0.102 Uiso 1 1 d . . .
C43 C 0.6910(3) 0.4434(3) 0.28052(13) 0.0652(10) Uani 1 1 d . . .
H43A H 0.7577 0.5302 0.2756 0.098 Uiso 1 1 calc R . .
H43B H 0.6095 0.4120 0.2445 0.098 Uiso 1 1 calc R . .
H43C H 0.7419 0.3857 0.2814 0.098 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
P1 O4 1.4876(16) . ?
P1 O3 1.4891(16) . ?
P1 O1 1.6075(16) . ?
P1 O2 1.6131(16) . ?
O1 C1 1.409(3) . ?
O2 C11 1.394(3) . ?
C1 C10 1.364(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.362(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.413(3) . ?
C4 C9 1.427(3) . ?
C5 C6 1.367(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.402(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.361(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.434(3) . ?
C10 C20 1.490(3) . ?
C11 C20 1.375(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.357(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.418(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.417(3) . ?
C14 C19 1.418(3) . ?
C15 C16 1.356(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.401(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.413(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.433(3) . ?
P2 O7 1.4785(17) . ?
P2 O8 1.4848(16) . ?
P2 O6 1.6092(16) . ?
P2 O5 1.6150(16) . ?
O5 C21 1.404(2) . ?
O6 C31 1.403(3) . ?
C21 C30 1.380(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.360(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.413(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.423(3) . ?
C24 C29 1.428(3) . ?
C25 C26 1.362(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.401(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.367(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.414(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.440(3) . ?
C30 C40 1.489(3) . ?
C31 C40 1.370(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.356(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.411(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.416(3) . ?
C34 C39 1.425(3) . ?
C35 C36 1.362(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.399(3) . ?
C36 H36 0.9400 . ?
C37 C38 1.370(3) . ?
C37 H37 0.9400 . ?
C38 C39 1.415(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.437(3) . ?
N1 C41 1.341(3) . ?
N1 H1A 0.88(2) . ?
N1 H1B 0.94(2) . ?
N2 C41 1.311(3) . ?
N2 H2A 0.95(2) . ?
N2 H2B 0.88(2) . ?
N3 C41 1.324(3) . ?
N3 H3A 0.93(2) . ?
N3 H3B 0.89(2) . ?
N4 C42 1.325(3) . ?
N4 H4A 0.88(2) . ?
N4 H4B 0.90(2) . ?
N5 C42 1.307(3) . ?
N5 H5A 0.93(2) . ?
N5 H5B 0.93(3) . ?
N6 C42 1.333(3) . ?
N6 H6A 0.90(3) . ?
N6 H6B 0.93(3) . ?
O9 H9A 0.91(3) . ?
O9 H9B 0.84(3) . ?
O10 H10A 0.91(3) . ?
O10 H10B 0.76(3) . ?
O11 H11A 0.89(3) . ?
O11 H11B 0.80(3) . ?
O12 H12A 0.77(2) . ?
O12 H12B 0.85(3) . ?
O13 C43 1.407(3) . ?
O13 H13A 0.85(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652884
