#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229484.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_7229484
loop_
_publ_author_name
'Takeda, Takashi'
'Noro, Shin-ichiro'
'Nakamura, Takayoshi'
'Suzuki, Yasutaka'
'Kawamata, Jun'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Selective MeCN/EtCN sorption and preferential inclusion of substituted
 benzenes in a cage structure with arylsulfonamide-armed anthraquinones
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              17
_journal_paper_doi               10.1039/C7CE01752A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C30 H25 N3 O6 S2'
_chemical_formula_sum            'C30 H25 N3 O6 S2'
_chemical_formula_weight         587.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.7619(9)
_cell_angle_beta                 79.0870(8)
_cell_angle_gamma                86.3097(11)
_cell_formula_units_Z            2
_cell_length_a                   8.70878(16)
_cell_length_b                   12.5376(2)
_cell_length_c                   12.6766(2)
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.54
_cell_volume                     1354.89(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14710
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.202
_diffrn_reflns_theta_min         3.536
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             612.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0869P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3950
_reflns_number_total             4849
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ce01752a2.cif
_cod_data_source_block           150911TT
_cod_depositor_comments
'Adding full bibliography for 7229477--7229489.cif.'
_cod_database_code               7229484
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.44955(6) -0.23804(5) 0.28756(4) 0.02212(19) Uani 1 2 d .
S2 S 0.26838(6) 0.35022(5) 0.14667(4) 0.02286(19) Uani 1 2 d .
O1 O 0.37147(19) 0.03456(13) 0.12513(12) 0.0249(4) Uani 1 2 d .
O2 O 0.0986(2) -0.08199(15) -0.19401(13) 0.0348(4) Uani 1 2 d .
O3 O 0.36325(19) 0.33788(14) 0.22748(13) 0.0286(4) Uani 1 2 d .
O4 O 0.29996(19) 0.43131(13) 0.06246(13) 0.0297(4) Uani 1 2 d .
O5 O 0.53989(18) -0.33528(13) 0.25851(12) 0.0266(4) Uani 1 2 d .
O6 O 0.50134(19) -0.16821(14) 0.35771(12) 0.0282(4) Uani 1 2 d .
N2 N 0.2847(2) 0.23251(16) 0.09535(15) 0.0222(4) Uani 1 2 d .
N32 N 0.4386(2) -0.16249(18) 0.17879(15) 0.0222(5) Uani 1 2 d .
N34 N 0.2713(3) 0.0796(2) 0.3780(2) 0.0458(6) Uani 1 2 d .
C1 C 0.2252(3) 0.08915(19) -0.00981(16) 0.0201(5) Uani 1 2 d .
C3 C 0.1582(3) 0.0583(2) -0.09564(17) 0.0217(5) Uani 1 2 d .
C4 C 0.3699(3) -0.18897(19) 0.09298(16) 0.0203(5) Uani 1 2 d .
C5 C 0.2374(3) -0.13744(19) -0.05562(17) 0.0219(5) Uani 1 2 d .
C6 C 0.3058(3) -0.3221(2) -0.02023(18) 0.0260(5) Uani 1 2 d .
C7 C 0.1466(3) 0.2735(2) -0.05349(18) 0.0257(5) Uani 1 2 d .
C8 C 0.0599(3) -0.3996(2) 0.38860(17) 0.0251(5) Uani 1 2 d .
C9 C 0.1460(3) -0.1883(2) 0.37854(17) 0.0244(5) Uani 1 2 d .
C10 C 0.2558(3) -0.27097(19) 0.34120(16) 0.0207(5) Uani 1 2 d .
C11 C 0.2190(3) 0.19935(19) 0.01118(17) 0.0213(5) Uani 1 2 d .
C12 C 0.3026(3) -0.10697(19) 0.03084(16) 0.0201(5) Uani 1 2 d .
C13 C 0.0848(3) 0.2411(2) -0.13753(18) 0.0280(6) Uani 1 2 d .
C14 C 0.0896(3) 0.1334(2) -0.15941(18) 0.0253(5) Uani 1 2 d .
C15 C 0.3696(3) -0.29584(19) 0.06577(17) 0.0236(5) Uani 1 2 d .
C16 C 0.1603(3) -0.0560(2) -0.12181(17) 0.0236(5) Uani 1 2 d .
C17 C 0.2395(3) -0.2435(2) -0.08143(18) 0.0250(5) Uani 1 2 d .
C18 C -0.2350(3) 0.40066(19) 0.31989(17) 0.0226(5) Uani 1 2 d .
C19 C 0.0143(3) 0.2996(2) 0.29645(17) 0.0237(5) Uani 1 2 d .
C20 C -0.0067(3) -0.2134(2) 0.42064(17) 0.0255(5) Uani 1 2 d .
C21 C 0.0709(3) 0.36838(19) 0.21041(17) 0.0210(5) Uani 1 2 d .
C22 C 0.2136(3) -0.3758(2) 0.34483(17) 0.0247(5) Uani 1 2 d .
C23 C -0.1765(3) 0.46829(19) 0.23248(17) 0.0240(5) Uani 1 2 d .
C24 C -0.1375(3) 0.31687(19) 0.35120(17) 0.0235(5) Uani 1 2 d .
C25 C -0.2170(3) -0.3455(2) 0.47411(19) 0.0302(6) Uani 1 2 d .
C26 C -0.0517(3) -0.3194(2) 0.42677(17) 0.0242(5) Uani 1 2 d .
C27 C -0.0236(3) 0.45253(19) 0.17706(18) 0.0240(5) Uani 1 2 d .
C28 C -0.4007(3) 0.4170(2) 0.38053(18) 0.0275(6) Uani 1 2 d .
C29 C 0.4006(4) 0.0890(2) 0.3774(2) 0.0348(6) Uani 1 2 d .
C31 C 0.5663(4) 0.1005(3) 0.3773(3) 0.0490(8) Uani 1 2 d .
C33 C 0.3031(3) 0.00710(19) 0.05382(16) 0.0194(5) Uani 1 2 d .
H6 H 0.30735 -0.3949 -0.0377 0.0312 Uiso 1 2 calc R
H7 H 0.1403 0.34728 -0.0389 0.0308 Uiso 1 2 calc R
H8 H 0.03068 -0.47162 0.39247 0.0301 Uiso 1 2 calc R
H9 H 0.17575 -0.11638 0.37501 0.0293 Uiso 1 2 calc R
H13 H 0.03823 0.29282 -0.18121 0.0336 Uiso 1 2 calc R
H14 H 0.04627 0.11151 -0.21753 0.0304 Uiso 1 2 calc R
H15 H 0.414 -0.35086 0.10717 0.0283 Uiso 1 2 calc R
H17 H 0.1957 -0.26217 -0.14062 0.0300 Uiso 1 2 calc R
H19 H 0.07895 0.24144 0.31749 0.0284 Uiso 1 2 calc R
H20 H -0.08222 -0.15807 0.44576 0.0306 Uiso 1 2 calc R
H22 H 0.2885 -0.43083 0.31783 0.0296 Uiso 1 2 calc R
H23 H -0.24165 0.52573 0.21056 0.0288 Uiso 1 2 calc R
H24 H -0.17623 0.27089 0.41118 0.0281 Uiso 1 2 calc R
H25A H -0.2785 -0.27964 0.49652 0.0362 Uiso 1 2 calc R
H25B H -0.26319 -0.3786 0.4201 0.0362 Uiso 1 2 calc R
H25C H -0.21745 -0.39522 0.53662 0.0362 Uiso 1 2 calc R
H27 H 0.0158 0.49851 0.11726 0.0288 Uiso 1 2 calc R
H28A H -0.42071 0.36212 0.43893 0.0330 Uiso 1 2 calc R
H28B H -0.41512 0.488 0.41063 0.0330 Uiso 1 2 calc R
H28C H -0.47394 0.41137 0.33142 0.0330 Uiso 1 2 calc R
H31A H 0.59731 0.16204 0.32186 0.1141 Uiso 1 2 calc R
H31B H 0.61143 0.03231 0.36133 0.1071 Uiso 1 2 calc R
H31C H 0.58201 0.13066 0.45091 0.0539 Uiso 1 2 calc R
H2 H 0.32555 0.18173 0.13076 0.0350 Uiso 1 2 calc R
H32 H 0.43647 -0.10245 0.19049 0.0380 Uiso 1 2 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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_publ_flag
O5 S1 O6 119.42(10) yes
O5 S1 N32 109.59(10) yes
O5 S1 C10 108.03(11) yes
O6 S1 N32 104.07(11) yes
O6 S1 C10 109.40(10) yes
N32 S1 C10 105.46(10) yes
O3 S2 O4 119.82(11) yes
O3 S2 N2 103.74(11) yes
O3 S2 C21 108.53(10) yes
O4 S2 N2 109.86(10) yes
O4 S2 C21 108.24(10) yes
N2 S2 C21 105.78(11) yes
S2 N2 C11 128.58(17) yes
S1 N32 C4 125.94(18) yes
C3 C1 C11 118.4(2) yes
C3 C1 C33 119.8(2) yes
C11 C1 C33 121.8(2) yes
C1 C3 C14 121.3(2) yes
C1 C3 C16 121.2(2) yes
C14 C3 C16 117.5(2) yes
N32 C4 C12 120.1(2) yes
N32 C4 C15 120.6(2) yes
C12 C4 C15 119.3(2) yes
C12 C5 C16 120.8(2) yes
C12 C5 C17 121.7(2) yes
C16 C5 C17 117.5(2) yes
C15 C6 C17 120.7(2) yes
C11 C7 C13 121.1(2) yes
C22 C8 C26 121.0(2) yes
C10 C9 C20 118.7(2) yes
S1 C10 C9 118.36(18) yes
S1 C10 C22 120.38(17) yes
C9 C10 C22 121.2(2) yes
N2 C11 C1 119.8(2) yes
N2 C11 C7 121.1(2) yes
C1 C11 C7 119.1(2) yes
C4 C12 C5 118.0(2) yes
C4 C12 C33 121.7(2) yes
C5 C12 C33 120.3(2) yes
C7 C13 C14 120.7(2) yes
C3 C14 C13 119.4(2) yes
C4 C15 C6 120.9(2) yes
O2 C16 C3 120.7(2) yes
O2 C16 C5 121.2(2) yes
C3 C16 C5 118.1(2) yes
C5 C17 C6 119.4(2) yes
C23 C18 C24 118.9(2) yes
C23 C18 C28 121.1(2) yes
C24 C18 C28 119.98(19) yes
C21 C19 C24 119.1(2) yes
C9 C20 C26 121.1(2) yes
S2 C21 C19 118.48(18) yes
S2 C21 C27 120.34(16) yes
C19 C21 C27 121.1(2) yes
C8 C22 C10 119.1(2) yes
C18 C23 C27 120.6(2) yes
C18 C24 C19 121.1(2) yes
C8 C26 C20 118.8(2) yes
C8 C26 C25 120.8(2) yes
C20 C26 C25 120.4(2) yes
C21 C27 C23 119.1(2) yes
N34 C29 C31 179.6(3) yes
O1 C33 C1 120.0(2) yes
O1 C33 C12 120.2(2) yes
C1 C33 C12 119.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O5 1.4347(17) yes
S1 O6 1.4323(19) yes
S1 N32 1.643(2) yes
S1 C10 1.762(2) yes
S2 O3 1.4290(19) yes
S2 O4 1.4321(17) yes
S2 N2 1.633(2) yes
S2 C21 1.763(2) yes
O1 C33 1.247(3) yes
O2 C16 1.215(3) yes
N2 C11 1.397(3) yes
N32 C4 1.402(3) yes
N34 C29 1.138(4) yes
C1 C3 1.411(3) yes
C1 C11 1.417(3) yes
C1 C33 1.481(3) yes
C3 C14 1.386(3) yes
C3 C16 1.487(4) yes
C4 C12 1.424(3) yes
C4 C15 1.403(3) yes
C5 C12 1.407(3) yes
C5 C16 1.493(3) yes
C5 C17 1.386(3) yes
C6 C15 1.378(4) yes
C6 C17 1.384(3) yes
C7 C11 1.402(3) yes
C7 C13 1.373(4) yes
C8 C22 1.393(3) yes
C8 C26 1.393(3) yes
C9 C10 1.404(3) yes
C9 C20 1.385(3) yes
C10 C22 1.383(4) yes
C12 C33 1.476(3) yes
C13 C14 1.389(4) yes
C18 C23 1.394(3) yes
C18 C24 1.395(3) yes
C18 C28 1.508(3) yes
C19 C21 1.386(3) yes
C19 C24 1.382(3) yes
C20 C26 1.402(4) yes
C21 C27 1.392(3) yes
C23 C27 1.390(3) yes
C25 C26 1.501(3) yes
C29 C31 1.460(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O1 2.576(3) 0.856 1.865 139.4 no
N32 H32 O1 2.585(3) 0.774 1.962 137.4 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139204112
