#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:55:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180323 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/37/7153765.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_7153765
loop_
_publ_author_name
'Habata, Yoichi'
'Okeda, Yoko'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
_publ_section_title
;
 The water-soluble argentivorous molecule: Ag(+)-π interactions in water.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4265
_journal_page_last               4270
_journal_paper_doi               10.1039/c3ob40125a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C44 H52 N4 O8'
_chemical_formula_weight         764.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.849(2)
_cell_angle_beta                 103.926(2)
_cell_angle_gamma                103.909(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0192(9)
_cell_length_b                   10.1213(9)
_cell_length_c                   11.6590(11)
_cell_measurement_temperature    173
_cell_volume                     1000.74(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7524
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                3763
_reflns_number_total             4903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40125a.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153765
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
N1 N 0.45484(13) 0.80655(13) 0.09025(11) 0.0248(3) Uani 1 1 d .
N2 N 0.42225(13) 1.13116(13) 0.12511(11) 0.0244(3) Uani 1 1 d .
O2 O 0.94975(12) 0.68138(14) 0.55467(12) 0.0412(3) Uani 1 1 d .
O3 O -0.13022(14) 1.31806(15) -0.25608(13) 0.0485(3) Uani 1 1 d .
C9 C 0.71263(16) 0.65234(16) 0.42746(14) 0.0271(3) Uani 1 1 d .
C6 C 0.52076(16) 0.66533(16) 0.21750(14) 0.0262(3) Uani 1 1 d .
O1 O 0.75771(14) 0.56985(17) 0.59562(12) 0.0484(3) Uani 1 1 d .
O4 O -0.15829(14) 1.08017(15) -0.38156(12) 0.0510(4) Uani 1 1 d .
C16 C 0.14063(17) 1.29490(17) 0.06941(16) 0.0328(3) Uani 1 1 d .
H16 H 0.1710 1.3716 0.1565 0.039 Uiso 1 1 calc R
C15 C 0.19379(16) 1.17687(17) 0.04612(15) 0.0279(3) Uani 1 1 d .
C8 C 0.56747(16) 0.63313(17) 0.41662(15) 0.0291(3) Uani 1 1 d .
H8 H 0.5332 0.6147 0.4807 0.035 Uiso 1 1 calc R
C7 C 0.47253(16) 0.64060(17) 0.31325(15) 0.0282(3) Uani 1 1 d .
H7 H 0.3738 0.6288 0.3074 0.034 Uiso 1 1 calc R
C2 C 0.49632(16) 1.07923(16) 0.21642(14) 0.0268(3) Uani 1 1 d .
H2A H 0.5068 1.1457 0.3067 0.032 Uiso 1 1 calc R
H2B H 0.5966 1.0908 0.2146 0.032 Uiso 1 1 calc R
C10 C 0.76340(16) 0.68235(18) 0.33477(16) 0.0315(3) Uani 1 1 d .
H10 H 0.8634 0.6988 0.3430 0.038 Uiso 1 1 calc R
C14 C 0.29902(17) 1.16798(18) 0.15756(15) 0.0306(3) Uani 1 1 d .
H14A H 0.3382 1.2664 0.2366 0.037 Uiso 1 1 calc R
H14B H 0.2449 1.0896 0.1787 0.037 Uiso 1 1 calc R
C18 C -0.00302(15) 1.19002(17) -0.16091(15) 0.0295(3) Uani 1 1 d .
C12 C 0.80569(17) 0.62984(17) 0.53428(14) 0.0308(3) Uani 1 1 d .
C21 C -0.10256(16) 1.20580(19) -0.26831(17) 0.0341(4) Uani 1 1 d .
C11 C 0.66748(16) 0.68811(17) 0.23068(15) 0.0307(3) Uani 1 1 d .
H11 H 0.7022 0.7079 0.1673 0.037 Uiso 1 1 calc R
C1 C 0.41668(16) 0.91549(16) 0.18622(14) 0.0273(3) Uani 1 1 d .
H1A H 0.4413 0.9042 0.2689 0.033 Uiso 1 1 calc R
H1B H 0.3090 0.8918 0.1520 0.033 Uiso 1 1 calc R
C3 C 0.52838(16) 1.26387(16) 0.13044(14) 0.0268(3) Uani 1 1 d .
H3A H 0.5957 1.3300 0.2226 0.032 Uiso 1 1 calc R
H3B H 0.4746 1.3226 0.1001 0.032 Uiso 1 1 calc R
C17 C 0.04376(18) 1.30139(18) -0.03337(16) 0.0344(4) Uani 1 1 d .
H17 H 0.0088 1.3832 -0.0164 0.041 Uiso 1 1 calc R
C5 C 0.41574(16) 0.66143(17) 0.09816(15) 0.0289(3) Uani 1 1 d .
H5A H 0.4148 0.5817 0.0180 0.035 Uiso 1 1 calc R
H5B H 0.3150 0.6339 0.1005 0.035 Uiso 1 1 calc R
C4 C 0.38164(15) 0.78160(17) -0.04534(14) 0.0266(3) Uani 1 1 d .
H4A H 0.3677 0.8757 -0.0440 0.032 Uiso 1 1 calc R
H4B H 0.2832 0.7009 -0.0840 0.032 Uiso 1 1 calc R
C20 C 0.14535(17) 1.06471(18) -0.08160(16) 0.0351(4) Uani 1 1 d .
H20 H 0.1803 0.9829 -0.0986 0.042 Uiso 1 1 calc R
C19 C 0.04706(17) 1.06987(19) -0.18466(16) 0.0349(4) Uani 1 1 d .
H19 H 0.0140 0.9915 -0.2713 0.042 Uiso 1 1 calc R
C13 C 1.0431(2) 0.6573(2) 0.65558(19) 0.0490(5) Uani 1 1 d .
H13A H 1.0406 0.7181 0.7413 0.073 Uiso 1 1 calc R
H13B H 1.1445 0.6877 0.6576 0.073 Uiso 1 1 calc R
H13C H 1.0073 0.5498 0.6360 0.073 Uiso 1 1 calc R
C22 C -0.2537(3) 1.0867(3) -0.4924(2) 0.0646(6) Uani 1 1 d .
H22A H -0.3394 1.1054 -0.4736 0.097 Uiso 1 1 calc R
H22B H -0.2868 0.9902 -0.5707 0.097 Uiso 1 1 calc R
H22C H -0.1997 1.1689 -0.5083 0.097 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 N1 C5 109.99(11) .
C1 N1 C4 112.42(11) .
C5 N1 C4 109.48(11) .
C14 N2 C3 110.44(11) .
C14 N2 C2 110.42(11) .
C3 N2 C2 109.92(11) .
C12 O2 C13 114.62(14) .
C8 C9 C10 119.61(13) .
C8 C9 C12 117.83(13) .
C10 C9 C12 122.44(13) .
C11 C6 C7 118.82(13) .
C11 C6 C5 119.94(13) .
C7 C6 C5 121.19(13) .
C21 O4 C22 115.90(15) .
C17 C16 C15 120.37(15) .
C20 C15 C16 118.66(14) .
C20 C15 C14 120.42(13) .
C16 C15 C14 120.91(14) .
C7 C8 C9 120.45(14) .
C8 C7 C6 120.41(13) .
N2 C2 C1 114.46(12) .
C11 C10 C9 119.70(14) .
N2 C14 C15 112.16(12) .
C17 C18 C19 119.26(14) .
C17 C18 C21 118.48(14) .
C19 C18 C21 122.24(15) .
O1 C12 O2 122.75(14) .
O1 C12 C9 124.01(15) .
O2 C12 C9 113.23(13) .
O3 C21 O4 123.34(15) .
O3 C21 C18 124.52(16) .
O4 C21 C18 112.14(14) .
C10 C11 C6 120.96(14) .
N1 C1 C2 113.14(12) .
N2 C3 C4 111.79(11) 2_675
C16 C17 C18 120.75(14) .
N1 C5 C6 113.02(12) .
N1 C4 C3 111.38(11) 2_675
C19 C20 C15 121.17(14) .
C20 C19 C18 119.78(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.4643(18) .
N1 C5 1.4685(18) .
N1 C4 1.4730(17) .
N2 C14 1.4670(18) .
N2 C3 1.4700(19) .
N2 C2 1.4717(17) .
O2 C12 1.3404(19) .
O2 C13 1.4502(19) .
O3 C21 1.201(2) .
C9 C8 1.388(2) .
C9 C10 1.394(2) .
C9 C12 1.489(2) .
C6 C11 1.393(2) .
C6 C7 1.394(2) .
C6 C5 1.5102(19) .
O1 C12 1.202(2) .
O4 C21 1.334(2) .
O4 C22 1.444(2) .
C16 C17 1.382(2) .
C16 C15 1.389(2) .
C15 C20 1.388(2) .
C15 C14 1.509(2) .
C8 C7 1.382(2) .
C2 C1 1.523(2) .
C10 C11 1.384(2) .
C18 C17 1.385(2) .
C18 C19 1.388(2) .
C18 C21 1.485(2) .
C3 C4 1.521(2) 2_675
C4 C3 1.521(2) 2_675
C20 C19 1.384(2) .
