#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:46:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229481.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_7229481
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         'C68 H76 N4 O12 S4'
_chemical_formula_sum            'C68 H76 N4 O12 S4'
_chemical_formula_weight         1269.61
_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                84.1094(13)
_cell_angle_beta                 72.9530(13)
_cell_angle_gamma                74.0952(13)
_cell_formula_units_Z            1
_cell_length_a                   10.9459(2)
_cell_length_b                   12.1089(2)
_cell_length_c                   12.9588(3)
_cell_measurement_reflns_used    5746
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.57
_cell_volume                     1578.80(6)
_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 0.982
_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  0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18093
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.569
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             672.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                4504
_reflns_number_total             5678
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ce01752a2.cif
_cod_data_source_block           151217TT
_cod_depositor_comments
'Adding full bibliography for 7229477--7229489.cif.'
_cod_original_cell_volume        1578.80(5)
_cod_database_code               7229481
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 0.02552(7) 0.88961(5) 0.78448(5) 0.0278(2) Uani 1 2 d .
S2 S -0.20976(7) 0.71819(5) 1.37746(5) 0.0286(2) Uani 1 2 d .
O1 O 0.11874(19) 0.55826(14) 0.79728(14) 0.0363(5) Uani 1 2 d .
O2 O 0.11617(18) 0.88246(14) 0.67926(14) 0.0331(4) Uani 1 2 d .
O3 O 0.00510(18) 0.98301(14) 0.85223(14) 0.0322(4) Uani 1 2 d .
O4 O -0.27931(18) 0.83362(14) 1.36026(14) 0.0338(4) Uani 1 2 d .
O5 O -0.27163(18) 0.64824(15) 1.46111(13) 0.0338(4) Uani 1 2 d .
O6B O -0.3777(5) 0.6441(4) 1.1049(3) 0.0471(11) Uani 0.65 2 d .
O6A O -0.2241(10) 0.3453(7) 0.8416(7) 0.076(3) Uani 0.35 2 d .
N1 N 0.0826(2) 0.76694(16) 0.84492(16) 0.0285(5) Uani 1 2 d .
N2 N -0.1735(2) 0.64397(17) 1.26857(16) 0.0294(5) Uani 1 2 d .
C1 C 0.0631(3) 0.5317(2) 0.89099(19) 0.0274(6) Uani 1 2 d .
C2 C 0.0078(3) 0.6187(2) 0.97496(19) 0.0254(5) Uani 1 2 d .
C3 C -0.0534(3) 0.5878(2) 1.08231(19) 0.0253(5) Uani 1 2 d .
C4 C -0.1074(3) 0.6717(2) 1.16348(19) 0.0268(6) Uani 1 2 d .
C5 C -0.0916(3) 0.7830(2) 1.1357(2) 0.0307(6) Uani 1 2 d .
C6 C -0.0308(3) 0.8122(2) 1.0330(2) 0.0309(6) Uani 1 2 d .
C7 C 0.0178(3) 0.7332(2) 0.95018(19) 0.0272(6) Uani 1 2 d .
C8 C -0.1295(3) 0.8865(2) 0.77312(19) 0.0271(6) Uani 1 2 d .
C9 C -0.2445(3) 0.9447(2) 0.8450(2) 0.0328(6) Uani 1 2 d .
C10 C -0.3658(3) 0.9388(2) 0.8356(2) 0.0352(6) Uani 1 2 d .
C11 C -0.1354(3) 0.8221(2) 0.6916(2) 0.0322(6) Uani 1 2 d .
C12 C -0.2569(3) 0.8174(2) 0.6844(2) 0.0332(6) Uani 1 2 d .
C13 C -0.3752(3) 0.8757(2) 0.7554(2) 0.0319(6) Uani 1 2 d .
C14 C -0.5072(3) 0.8675(3) 0.7435(2) 0.0371(7) Uani 1 2 d .
C15 C -0.6252(3) 0.9329(3) 0.8305(3) 0.0563(9) Uani 1 2 d .
C16 C -0.5203(3) 0.9171(3) 0.6320(2) 0.0429(7) Uani 1 2 d .
C17 C -0.5094(3) 0.7405(3) 0.7507(3) 0.0492(8) Uani 1 2 d .
C18 C -0.0567(3) 0.7191(2) 1.39469(19) 0.0278(6) Uani 1 2 d .
C19 C 0.0270(3) 0.6150(2) 1.4132(2) 0.0353(6) Uani 1 2 d .
C20 C 0.1485(3) 0.6127(2) 1.4270(2) 0.0374(7) Uani 1 2 d .
C21 C 0.1895(3) 0.7134(2) 1.4216(2) 0.0338(6) Uani 1 2 d .
C22 C 0.1023(3) 0.8173(2) 1.4040(2) 0.0372(7) Uani 1 2 d .
C23 C -0.0210(3) 0.8207(2) 1.3912(2) 0.0317(6) Uani 1 2 d .
C24 C 0.3279(3) 0.7048(3) 1.4309(2) 0.0424(7) Uani 1 2 d .
C25 C 0.3421(3) 0.6496(3) 1.5397(2) 0.0451(7) Uani 1 2 d .
C26 C 0.3582(3) 0.8218(3) 1.4186(3) 0.0533(9) Uani 1 2 d .
C27 C 0.4308(3) 0.6269(3) 1.3406(3) 0.0580(9) Uani 1 2 d .
C28A C -0.3459(17) 0.6185(11) 1.0382(14) 0.092(9) Uani 0.35 2 d .
C29A C -0.280(2) 0.6258(11) 0.9292(15) 0.082(8) Uani 0.35 2 d .
C30A C -0.2405(16) 0.5299(14) 0.8654(8) 0.064(6) Uani 0.35 2 d .
C31A C -0.2663(11) 0.4266(11) 0.9105(8) 0.065(5) Uani 0.35 2 d .
C32A C -0.3320(11) 0.4193(10) 1.0194(9) 0.069(6) Uani 0.35 2 d .
C33A C -0.3718(10) 0.5152(14) 1.0833(7) 0.074(5) Uani 0.35 2 d .
C34B C -0.3890(5) 0.7611(4) 1.0796(4) 0.0507(13) Uani 0.65 2 d .
C34A C -0.2548(11) 0.2356(8) 0.8783(9) 0.065(3) Uani 0.35 2 d .
H5 H -0.12337 0.83808 1.1887 0.0369 Uiso 1 2 calc R
H6 H -0.02147 0.88667 1.01763 0.0371 Uiso 1 2 calc R
H9 H -0.24072 0.98743 0.89909 0.0393 Uiso 1 2 calc R
H10 H -0.4429 0.978 0.88428 0.0422 Uiso 1 2 calc R
H11 H -0.05824 0.78308 0.64293 0.0387 Uiso 1 2 calc R
H12 H -0.26034 0.77395 0.63063 0.0398 Uiso 1 2 calc R
H15A H -0.70562 0.92537 0.81975 0.0676 Uiso 1 2 calc R
H15B H -0.61848 0.90191 0.9004 0.0676 Uiso 1 2 calc R
H15C H -0.62556 1.01267 0.82591 0.0676 Uiso 1 2 calc R
H16A H -0.60307 0.91237 0.6238 0.0515 Uiso 1 2 calc R
H16B H -0.51703 0.99602 0.62594 0.0515 Uiso 1 2 calc R
H16C H -0.449 0.87398 0.57668 0.0515 Uiso 1 2 calc R
H17A H -0.59221 0.73476 0.74323 0.0590 Uiso 1 2 calc R
H17B H -0.43837 0.69935 0.69386 0.0590 Uiso 1 2 calc R
H17C H -0.49908 0.70795 0.81928 0.0590 Uiso 1 2 calc R
H19 H 0.0017 0.54708 1.41641 0.0424 Uiso 1 2 calc R
H20 H 0.20402 0.54267 1.44003 0.0448 Uiso 1 2 calc R
H22 H 0.1269 0.88553 1.40079 0.0446 Uiso 1 2 calc R
H23 H -0.07836 0.89054 1.38033 0.0381 Uiso 1 2 calc R
H25A H 0.32307 0.57587 1.54754 0.0541 Uiso 1 2 calc R
H25B H 0.43086 0.64024 1.54309 0.0541 Uiso 1 2 calc R
H25C H 0.28134 0.69799 1.59692 0.0541 Uiso 1 2 calc R
H26A H 0.44566 0.8128 1.42491 0.0640 Uiso 1 2 calc R
H26B H 0.35278 0.85525 1.34912 0.0640 Uiso 1 2 calc R
H26C H 0.2952 0.87122 1.47413 0.0640 Uiso 1 2 calc R
H27A H 0.41307 0.55269 1.34721 0.0696 Uiso 1 2 calc R
H27B H 0.42522 0.66098 1.27136 0.0696 Uiso 1 2 calc R
H27C H 0.51799 0.61856 1.34723 0.0696 Uiso 1 2 calc R
C31B C -0.3358(6) 0.5725(4) 1.0231(5) 0.0385(15) Uani 0.65 2 d .
C32B C -0.2838(8) 0.6040(4) 0.9163(5) 0.0399(17) Uani 0.65 2 d .
C33B C -0.2399(8) 0.5231(6) 0.8361(4) 0.049(2) Uani 0.65 2 d .
C28B C -0.2480(5) 0.4106(5) 0.8626(4) 0.0405(14) Uani 0.65 2 d .
C29B C -0.2999(5) 0.3791(4) 0.9693(4) 0.0463(16) Uani 0.65 2 d .
C30B C -0.3438(5) 0.4601(4) 1.0496(3) 0.0460(18) Uani 0.65 2 d .
H28A H -0.37252 0.68265 1.08088 0.1100 Uiso 0.35 2 calc R
H29A H -0.26295 0.69489 0.89903 0.0988 Uiso 0.35 2 calc R
H30A H -0.19656 0.53479 0.79246 0.0771 Uiso 0.35 2 calc R
H32A H -0.3493 0.35021 1.04959 0.0828 Uiso 0.35 2 calc R
H33A H -0.41569 0.5103 1.15616 0.0887 Uiso 0.35 2 calc R
H34A H -0.21816 0.18295 0.81986 0.0785 Uiso 0.35 2 calc R
H34B H -0.21751 0.20475 0.93685 0.0785 Uiso 0.35 2 calc R
H34C H -0.34898 0.2468 0.90241 0.0785 Uiso 0.35 2 calc R
H28B H -0.21861 0.35645 0.80884 0.0485 Uiso 0.65 2 calc R
H29B H -0.30531 0.30387 0.98702 0.0555 Uiso 0.65 2 calc R
H30B H -0.37858 0.439 1.12101 0.0552 Uiso 0.65 2 calc R
H32B H -0.27843 0.67928 0.89862 0.0479 Uiso 0.65 2 calc R
H33B H -0.20516 0.54416 0.76464 0.0592 Uiso 0.65 2 calc R
H34D H -0.41992 0.80337 1.14497 0.0608 Uiso 0.65 2 calc R
H34E H -0.30423 0.7719 1.03902 0.0608 Uiso 0.65 2 calc R
H34F H -0.45071 0.78805 1.03731 0.0608 Uiso 0.65 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 S1 O3 120.13(12) yes . .
O2 S1 N1 103.67(10) yes . .
O2 S1 C8 108.80(13) yes . .
O3 S1 N1 109.20(11) yes . .
O3 S1 C8 107.69(12) yes . .
N1 S1 C8 106.59(12) yes . .
O4 S2 O5 119.84(10) yes . .
O4 S2 N2 109.91(11) yes . .
O4 S2 C18 108.56(13) yes . .
O5 S2 N2 103.13(11) yes . .
O5 S2 C18 109.11(12) yes . .
N2 S2 C18 105.31(12) yes . .
C34B O6B C31B 117.4(4) yes . .
C31A O6A C34A 117.7(9) yes . .
S1 N1 C7 123.50(15) yes . .
S2 N2 C4 127.2(2) yes . .
O1 C1 C2 120.1(2) yes . .
O1 C1 C3 119.7(2) yes . 2_567
C2 C1 C3 120.2(2) yes . 2_567
C1 C2 C3 120.0(2) yes . .
C1 C2 C7 120.5(2) yes . .
C3 C2 C7 119.4(2) yes . .
C1 C3 C2 119.8(2) yes 2_567 .
C1 C3 C4 120.1(2) yes 2_567 .
C2 C3 C4 120.2(2) yes . .
N2 C4 C3 120.9(2) yes . .
N2 C4 C5 120.8(2) yes . .
C3 C4 C5 118.2(2) yes . .
C4 C5 C6 121.6(2) yes . .
C5 C6 C7 121.6(2) yes . .
N1 C7 C2 121.4(2) yes . .
N1 C7 C6 119.6(2) yes . .
C2 C7 C6 118.9(2) yes . .
S1 C8 C9 120.6(2) yes . .
S1 C8 C11 119.25(18) yes . .
C9 C8 C11 120.2(3) yes . .
C8 C9 C10 119.4(3) yes . .
C9 C10 C13 121.9(2) yes . .
C8 C11 C12 119.2(2) yes . .
C11 C12 C13 122.1(3) yes . .
C10 C13 C12 117.2(3) yes . .
C10 C13 C14 122.9(2) yes . .
C12 C13 C14 119.9(3) yes . .
C13 C14 C15 112.5(3) yes . .
C13 C14 C16 108.9(2) yes . .
C13 C14 C17 109.1(2) yes . .
C15 C14 C16 108.9(2) yes . .
C15 C14 C17 108.8(3) yes . .
C16 C14 C17 108.7(3) yes . .
S2 C18 C19 118.1(2) yes . .
S2 C18 C23 121.1(2) yes . .
C19 C18 C23 120.8(3) yes . .
C18 C19 C20 119.6(3) yes . .
C19 C20 C21 121.4(2) yes . .
C20 C21 C22 117.7(3) yes . .
C20 C21 C24 119.0(2) yes . .
C22 C21 C24 123.2(3) yes . .
C21 C22 C23 121.3(3) yes . .
C18 C23 C22 119.2(2) yes . .
C21 C24 C25 110.0(2) yes . .
C21 C24 C26 112.0(2) yes . .
C21 C24 C27 108.8(3) yes . .
C25 C24 C26 109.4(3) yes . .
C25 C24 C27 108.1(2) yes . .
C26 C24 C27 108.5(3) yes . .
C29A C28A C33A 120.0(13) yes . .
C28A C29A C30A 120.0(14) yes . .
C29A C30A C31A 120.0(11) yes . .
O6A C31A C30A 113.1(9) yes . .
O6A C31A C32A 126.9(12) yes . .
C30A C31A C32A 120.0(11) yes . .
C31A C32A C33A 120.0(11) yes . .
C28A C33A C32A 120.0(10) yes . .
O6B C31B C32B 123.8(5) yes . .
O6B C31B C30B 116.2(5) yes . .
C32B C31B C30B 120.0(5) yes . .
C31B C32B C33B 120.0(5) yes . .
C32B C33B C28B 120.0(5) yes . .
C33B C28B C29B 120.0(5) yes . .
C28B C29B C30B 120.0(5) yes . .
C31B C30B C29B 120.0(4) yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 O2 1.4266(17) yes .
S1 O3 1.432(2) yes .
S1 N1 1.658(2) yes .
S1 C8 1.756(3) yes .
S2 O4 1.4266(17) yes .
S2 O5 1.4306(18) yes .
S2 N2 1.641(2) yes .
S2 C18 1.757(3) yes .
O1 C1 1.242(3) yes .
O6B C34B 1.401(7) yes .
O6B C31B 1.331(7) yes .
O6A C31A 1.292(15) yes .
O6A C34A 1.458(14) yes .
N1 C7 1.417(3) yes .
N2 C4 1.397(3) yes .
C1 C2 1.470(3) yes .
C1 C3 1.478(4) yes 2_567
C2 C3 1.417(3) yes .
C2 C7 1.417(4) yes .
C3 C4 1.419(3) yes .
C4 C5 1.403(4) yes .
C5 C6 1.361(3) yes .
C6 C7 1.395(3) yes .
C8 C9 1.382(3) yes .
C8 C11 1.402(4) yes .
C9 C10 1.390(5) yes .
C10 C13 1.394(4) yes .
C11 C12 1.376(5) yes .
C12 C13 1.399(3) yes .
C13 C14 1.527(5) yes .
C14 C15 1.528(4) yes .
C14 C16 1.538(4) yes .
C14 C17 1.538(5) yes .
C18 C19 1.386(4) yes .
C18 C23 1.382(4) yes .
C19 C20 1.386(5) yes .
C20 C21 1.400(5) yes .
C21 C22 1.399(4) yes .
C21 C24 1.530(5) yes .
C22 C23 1.396(5) yes .
C24 C25 1.530(4) yes .
C24 C26 1.524(5) yes .
C24 C27 1.549(4) yes .
C28A C29A 1.39(2) yes .
C28A C33A 1.39(2) yes .
C29A C30A 1.39(2) yes .
C30A C31A 1.39(2) yes .
C31A C32A 1.390(13) yes .
C32A C33A 1.390(19) yes .
C31B C32B 1.390(8) yes .
C31B C30B 1.390(7) yes .
C32B C33B 1.390(8) yes .
C33B C28B 1.390(9) yes .
C28B C29B 1.390(7) yes .
C29B C30B 1.390(7) yes .
