#------------------------------------------------------------------------------
#$Date: 2018-08-07 12:16:55 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103918.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_7103918
loop_
_publ_author_name
'Kidowaki, Masatoshi'
'Tamaoki, Nobuyuki'
_publ_section_title
;
 Unique crystal structures of donor--acceptor complexes: crossed
 arrangement of two charge-transfer columns
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              290
_journal_page_last               291
_journal_paper_doi               10.1039/b207809k
_journal_year                    2003
_chemical_formula_moiety
'C14 H6 O8 S2, C12 H14 N2, 2(C6 H6 O2), 2(H2 O)'
_chemical_formula_sum            'C38 H36 N2 O14 S2'
_chemical_formula_weight         808.83
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.15(2)
_cell_angle_beta                 102.40(2)
_cell_angle_gamma                98.27(1)
_cell_formula_units_Z            1
_cell_length_a                   7.129(4)
_cell_length_b                   8.636(5)
_cell_length_c                   15.185(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      11.3
_cell_volume                     894.3(9)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3471
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_standards_decay_%        0.037
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2810
_reflns_number_total             3341
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             7113531
_cod_data_source_file            b207809k.txt
_cod_data_source_block           c1
_cod_depositor_comments
;
 Adding quotes around the values of the _atom_type_scat_source data item.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_formula_sum        'C38 H36 N2 O14 S2 '
_cod_database_code               7103918
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
S1 S 0.37996(8) 0.12100(7) 0.25444(4) 0.0455(2) Uani 1 1 d . . .
O1 O 0.3773(4) 0.2499(2) 0.32280(14) 0.0724(6) Uani 1 1 d . . .
O2 O 0.5508(3) 0.0483(3) 0.27678(14) 0.0645(5) Uani 1 1 d . . .
O3 O 0.2020(3) 0.0059(2) 0.22985(14) 0.0645(5) Uani 1 1 d . . .
O4 O 0.3821(3) 0.3165(2) -0.16328(12) 0.0592(5) Uani 1 1 d . . .
O5 O -0.0365(3) 0.4547(2) 0.17369(13) 0.0618(5) Uani 1 1 d . . .
O6 O 0.8627(3) 0.1467(3) 0.19130(16) 0.0678(6) Uani 1 1 d D . .
O7 O 0.7045(3) 0.6681(3) 0.51592(14) 0.0703(6) Uani 1 1 d . . .
N1 N 1.2281(3) 0.7596(2) 0.37137(13) 0.0445(5) Uani 1 1 d . . .
C1 C 0.3954(3) 0.2057(3) 0.15407(15) 0.0406(5) Uani 1 1 d . . .
C2 C 0.4686(3) 0.3648(3) 0.15982(15) 0.0415(5) Uani 1 1 d . . .
C3 C 0.4831(3) 0.4293(2) 0.08119(14) 0.0376(5) Uani 1 1 d . . .
C4 C 0.4250(3) 0.3333(2) -0.00349(15) 0.0392(5) Uani 1 1 d . . .
C5 C 0.3536(4) 0.1732(3) -0.00800(16) 0.0477(5) Uani 1 1 d . . .
C6 C 0.3386(4) 0.1100(3) 0.06985(18) 0.0491(5) Uani 1 1 d . . .
C7 C 0.4375(3) 0.3997(3) -0.08903(15) 0.0412(5) Uani 1 1 d . . .
C8 C 1.3130(4) 0.8172(3) 0.4573(2) 0.0621(7) Uani 1 1 d . . .
C9 C 1.2277(4) 0.9113(4) 0.50957(18) 0.0632(7) Uani 1 1 d . . .
C10 C 1.0472(3) 0.9489(2) 0.47216(15) 0.0418(5) Uani 1 1 d . . .
C11 C 0.9586(4) 0.8833(3) 0.38306(16) 0.0488(5) Uani 1 1 d . . .
C12 C 1.0511(4) 0.7887(3) 0.33413(17) 0.0505(6) Uani 1 1 d . . .
C13 C 1.3321(4) 0.6650(3) 0.3171(2) 0.0606(7) Uani 1 1 d . . .
C14 C 0.8517(4) 0.5825(3) 0.51040(16) 0.0465(5) Uani 1 1 d . . .
C15 C 1.0055(4) 0.5868(3) 0.58224(17) 0.0526(6) Uani 1 1 d . . .
C16 C 0.8469(4) 0.4963(4) 0.42769(18) 0.0581(7) Uani 1 1 d . . .
C17 C -0.0184(3) 0.4749(3) 0.08697(17) 0.0484(5) Uani 1 1 d . . .
C18 C 0.0498(4) 0.6242(3) 0.07012(18) 0.0534(6) Uani 1 1 d . . .
C19 C 0.0676(4) 0.6489(3) -0.01649(18) 0.0506(6) Uani 1 1 d . . .
H1 H 0.5096 0.4307 0.2182 0.048 Uiso 1 1 calc . . .
H2 H 0.3160 0.1064 -0.0653 0.056 Uiso 1 1 calc . . .
H3 H 0.2885 -0.0001 0.0660 0.058 Uiso 1 1 calc . . .
H4 H 1.4399 0.7948 0.4828 0.073 Uiso 1 1 calc . . .
H5 H 1.2907 0.9505 0.5719 0.072 Uiso 1 1 calc . . .
H6 H 0.8334 0.9062 0.3555 0.057 Uiso 1 1 calc . . .
H7 H 0.9861 0.7405 0.2728 0.060 Uiso 1 1 calc . . .
H8 H 1.4513 0.7250 0.3131 0.071 Uiso 1 1 calc . . .
H9 H 1.3589 0.5729 0.3446 0.071 Uiso 1 1 calc . . .
H10 H 1.2525 0.6299 0.2568 0.071 Uiso 1 1 calc . . .
H11 H 1.0103 0.6479 0.6399 0.061 Uiso 1 1 calc . . .
H12 H 0.7399 0.4942 0.3767 0.067 Uiso 1 1 calc . . .
H13 H 0.0820 0.7106 0.1186 0.064 Uiso 1 1 calc . . .
H14 H 0.1151 0.7538 -0.0282 0.060 Uiso 1 1 calc . . .
H15 H 0.770(3) 0.117(4) 0.2263(19) 0.085 Uiso 1 1 d D . .
H16 H 0.971(3) 0.095(4) 0.210(2) 0.085 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 112.82(14) . . ?
O2 S1 O3 112.17(13) . . ?
O1 S1 O3 113.51(14) . . ?
O2 S1 C1 105.83(10) . . ?
O1 S1 C1 106.20(12) . . ?
O3 S1 C1 105.53(11) . . ?
H15 O6 H16 107(2) . . ?
C8 N1 C12 120.0(2) . . ?
C8 N1 C13 119.3(2) . . ?
C12 N1 C13 120.7(2) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 S1 120.24(18) . . ?
C6 C1 S1 119.52(17) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H1 120 . . ?
C3 C2 H1 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 C7 118.9(2) . 2_665 ?
C4 C3 C7 121.17(19) . 2_665 ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C7 119.4(2) . . ?
C3 C4 C7 121.05(19) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H2 119.5 . . ?
C4 C5 H2 120.1 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H3 119.8 . . ?
C1 C6 H3 120.1 . . ?
O4 C7 C3 121.2(2) . 2_665 ?
O4 C7 C4 121.1(2) . . ?
C3 C7 C4 117.77(19) 2_665 . ?
N1 C8 C9 121.9(2) . . ?
N1 C8 H4 118.7 . . ?
C9 C8 H4 119.4 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H5 120.5 . . ?
C10 C9 H5 119.8 . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 C10 122.2(3) . 2_776 ?
C9 C10 C10 120.4(3) . 2_776 ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H6 120.4 . . ?
C10 C11 H6 119.4 . . ?
N1 C12 C11 120.7(2) . . ?
N1 C12 H7 119.7 . . ?
C11 C12 H7 119.6 . . ?
N1 C13 H8 111.0 . . ?
N1 C13 H9 110.1 . . ?
H8 C13 H9 108.9 . . ?
N1 C13 H10 110.0 . . ?
H8 C13 H10 109.0 . . ?
H9 C13 H10 107.8 . . ?
C15 C14 O7 122.2(2) . . ?
C15 C14 C16 119.3(2) . . ?
O7 C14 C16 118.4(2) . . ?
C14 C15 C16 120.1(2) . 2_766 ?
C14 C15 H11 119.6 . . ?
C16 C15 H11 120.3 2_766 . ?
C15 C16 C14 120.6(2) 2_766 . ?
C15 C16 H12 119.8 2_766 . ?
C14 C16 H12 119.6 . . ?
C19 C17 O5 122.0(2) 2_565 . ?
C19 C17 C18 119.1(2) 2_565 . ?
O5 C17 C18 118.9(2) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H13 119.3 . . ?
C19 C18 H13 120.4 . . ?
C17 C19 C18 120.6(2) 2_565 . ?
C17 C19 H14 119.2 2_565 . ?
C18 C19 H14 120.2 . . ?
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
S1 O2 1.442(2) . ?
S1 O1 1.444(2) . ?
S1 O3 1.446(2) . ?
S1 C1 1.777(2) . ?
O4 C7 1.223(3) . ?
O5 C17 1.377(3) . ?
O6 H15 0.96(3) . ?
O6 H16 0.95(3) . ?
O7 C14 1.379(3) . ?
N1 C8 1.324(3) . ?
N1 C12 1.338(3) . ?
N1 C13 1.479(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.388(3) . ?
C2 H1 0.963 . ?
C3 C4 1.399(3) . ?
C3 C7 1.486(3) 2_665 ?
C4 C5 1.392(3) . ?
C4 C7 1.490(3) . ?
C5 C6 1.372(4) . ?
C5 H2 0.953 . ?
C6 H3 0.957 . ?
C7 C3 1.486(3) 2_665 ?
C8 C9 1.367(4) . ?
C8 H4 0.960 . ?
C9 C10 1.389(4) . ?
C9 H5 0.958 . ?
C10 C11 1.384(3) . ?
C10 C10 1.484(4) 2_776 ?
C11 C12 1.375(4) . ?
C11 H6 0.958 . ?
C12 H7 0.965 . ?
C13 H8 0.947 . ?
C13 H9 0.961 . ?
C13 H10 0.959 . ?
C14 C15 1.364(4) . ?
C14 C16 1.381(4) . ?
C15 C16 1.381(4) 2_766 ?
C15 H11 0.964 . ?
C16 C15 1.381(4) 2_766 ?
C16 H12 0.960 . ?
C17 C19 1.377(3) 2_565 ?
C17 C18 1.381(4) . ?
C18 C19 1.384(4) . ?
C18 H13 0.955 . ?
C19 C17 1.377(3) 2_565 ?
C19 H14 0.969 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 C1 C2 -97.7(2) . . . . ?
O1 S1 C1 C2 22.5(2) . . . . ?
O3 S1 C1 C2 143.27(19) . . . . ?
O2 S1 C1 C6 80.5(2) . . . . ?
O1 S1 C1 C6 -159.4(2) . . . . ?
O3 S1 C1 C6 -38.6(2) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
S1 C1 C2 C3 178.93(16) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C7 -179.88(19) . . . 2_665 ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C7 C3 C4 C5 179.2(2) 2_665 . . . ?
C2 C3 C4 C7 179.5(2) . . . . ?
C7 C3 C4 C7 -1.1(4) 2_665 . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C7 C4 C5 C6 -179.2(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
S1 C1 C6 C5 -178.64(19) . . . . ?
C5 C4 C7 O4 1.6(4) . . . . ?
C3 C4 C7 O4 -178.1(2) . . . . ?
C5 C4 C7 C3 -179.2(2) . . . 2_665 ?
C3 C4 C7 C3 1.0(3) . . . 2_665 ?
C12 N1 C8 C9 -2.2(5) . . . . ?
C13 N1 C8 C9 177.1(3) . . . . ?
N1 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C8 C9 C10 C10 -179.8(3) . . . 2_776 ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C10 C11 C12 -179.7(3) 2_776 . . . ?
C8 N1 C12 C11 2.6(4) . . . . ?
C13 N1 C12 C11 -176.6(2) . . . . ?
C10 C11 C12 N1 -0.6(4) . . . . ?
O7 C14 C15 C16 -177.5(2) . . . 2_766 ?
C16 C14 C15 C16 -0.9(5) . . . 2_766 ?
C15 C14 C16 C15 0.9(5) . . . 2_766 ?
O7 C14 C16 C15 177.6(2) . . . 2_766 ?
C19 C17 C18 C19 0.2(4) 2_565 . . . ?
O5 C17 C18 C19 -179.3(2) . . . . ?
C17 C18 C19 C17 -0.2(4) . . . 2_565 ?
