#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:09:41 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246268.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_7246268
loop_
_publ_author_name
'Xu, Jing'
'Wang, Qi'
'Ge, Wei-Wei'
'Wu, Dong'
'Redshaw, Carl'
'Chen, Kai'
_publ_section_title
;
 Sulfonate ligand-induced formation of alkali metal--cucurbit[5]uril-based
 assemblies
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1529
_journal_page_last               1540
_journal_paper_doi               10.1039/D2CE01568D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C40 H52 Cs K N20 O24 S2'
_chemical_formula_weight         1433.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.033(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.681(5)
_cell_length_b                   16.214(5)
_cell_length_c                   27.109(5)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.24
_cell_volume                     5543(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36037
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.466
_exptl_absorpt_coefficient_mu    0.911
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       lump
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+58.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6973
_reflns_number_total             9695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01568d2.cif
_cod_data_source_block           mo_20140306ckcs_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7246264--7246269.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246268
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 1.11341(7) 0.17460(5) 0.35609(3) 0.0714(3) Uani 1 1 d . . . A 4
K2 K 0.44572(17) 0.03565(14) 0.31313(8) 0.0511(5) Uani 1 1 d . . . B 4
O1 O 1.0280(5) 0.0698(4) 0.4341(2) 0.0390(13) Uani 1 1 d . U . A 4
O2 O 1.0614(4) -0.0045(4) 0.3257(2) 0.0380(13) Uani 1 1 d . U . A 4
O3 O 1.0025(5) 0.1446(4) 0.2502(2) 0.0419(13) Uani 1 1 d . U . A 4
O4 O 0.9441(5) 0.3081(4) 0.3062(2) 0.0377(12) Uani 1 1 d . U . A 4
O5 O 0.9565(5) 0.2663(4) 0.4193(2) 0.0402(13) Uani 1 1 d . U . A 4
O6 O 0.5586(5) -0.0328(4) 0.4031(2) 0.0448(14) Uani 1 1 d . U . B 4
O7 O 0.5907(4) -0.1051(4) 0.2961(2) 0.0369(12) Uani 1 1 d . U . B 4
O8 O 0.5365(4) 0.0392(3) 0.2127(2) 0.0334(12) Uani 1 1 d . U . B 4
O9 O 0.4837(5) 0.2027(4) 0.2763(2) 0.0401(13) Uani 1 1 d . U . B 4
O10 O 0.4879(5) 0.1591(4) 0.3895(2) 0.0415(13) Uani 1 1 d . U . B 4
O11 O 0.8847(5) 0.2870(4) 0.5843(2) 0.0481(15) Uani 1 1 d . U . C 4
O12 O 1.0640(6) 0.2890(4) 0.5622(3) 0.0557(18) Uani 1 1 d . U . D 4
O13 O 1.0139(6) 0.3808(5) 0.6266(2) 0.0589(18) Uani 1 1 d . U . E 4
O14 O 0.4455(8) 0.2298(4) 0.5188(3) 0.075(2) Uani 1 1 d . U . F 4
O15 O 0.5990(6) 0.2942(5) 0.5623(3) 0.0611(18) Uani 1 1 d . U . G 4
O16 O 0.4257(6) 0.3214(4) 0.5873(2) 0.0519(17) Uani 1 1 d . U . H 4
O1W O 1.1780(9) 0.2669(7) 0.4794(4) 0.101(3) Uani 1 1 d . U . A 4
O2W O 1.1300(7) 0.3745(5) 0.3897(3) 0.076(2) Uani 1 1 d . U . A 4
O3W O 1.2636(6) 0.2144(5) 0.2725(4) 0.081(2) Uani 1 1 d . U . A 4
S1 S 0.97918(18) 0.33670(13) 0.58105(8) 0.0379(5) Uani 1 1 d . . . . .
S2 S 0.4859(2) 0.30080(13) 0.54616(8) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.9455(6) 0.0370(5) 0.4442(3) 0.0323(17) Uani 1 1 d . . . . .
C2 C 0.7903(7) 0.0103(5) 0.4814(3) 0.0356(18) Uani 1 1 d . . . . .
H2 H 0.7922 0.0004 0.5171 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8225(6) -0.0692(5) 0.4538(3) 0.0327(18) Uani 1 1 d . . . . .
H3 H 0.8371 -0.1155 0.4767 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6486(6) -0.0300(5) 0.4249(3) 0.0350(19) Uani 1 1 d . . . . .
C5 C 0.9781(6) -0.0957(5) 0.4025(3) 0.0302(17) Uani 1 1 d . . . . .
H5A H 1.0509 -0.0765 0.4061 0.036 Uiso 1 1 calc R U . . .
H5B H 0.9778 -0.1517 0.4151 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7147(7) -0.1559(5) 0.3867(3) 0.0356(19) Uani 1 1 d . . . . .
H6A H 0.6400 -0.1700 0.3816 0.043 Uiso 1 1 calc R U . . .
H6B H 0.7522 -0.2023 0.4029 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9864(6) -0.0513(5) 0.3160(3) 0.0274(16) Uani 1 1 d . . . . .
C8 C 0.8605(6) -0.1538(5) 0.3270(3) 0.0291(16) Uani 1 1 d . . . . .
H8 H 0.8831 -0.2111 0.3328 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8556(6) -0.1309(5) 0.2711(3) 0.0308(17) Uani 1 1 d . . . . .
H9 H 0.8679 -0.1790 0.2506 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6861(6) -0.1141(4) 0.2988(3) 0.0262(16) Uani 1 1 d . . . . .
C11 C 0.9596(6) -0.0247(5) 0.2257(3) 0.0320(17) Uani 1 1 d . . . . .
H11A H 0.9521 -0.0625 0.1978 0.038 Uiso 1 1 calc R U . . .
H11B H 1.0321 -0.0048 0.2293 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7002(7) -0.0842(5) 0.2104(3) 0.0294(16) Uani 1 1 d . . . . .
H12A H 0.6263 -0.1006 0.2087 0.035 Uiso 1 1 calc R U . . .
H12B H 0.7342 -0.1186 0.1875 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9214(7) 0.1243(5) 0.2261(3) 0.0334(18) Uani 1 1 d . . . . .
C14 C 0.7970(6) 0.0414(4) 0.1779(3) 0.0258(15) Uani 1 1 d . . . . .
H14 H 0.8144 0.0183 0.1463 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7639(6) 0.1337(4) 0.1726(3) 0.0261(16) Uani 1 1 d . . . . .
H15 H 0.7638 0.1525 0.1382 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6246(6) 0.0562(5) 0.2007(3) 0.0272(16) Uani 1 1 d . . . . .
C17 C 0.8559(7) 0.2652(5) 0.2070(3) 0.0345(18) Uani 1 1 d . . . . .
H17A H 0.8285 0.2883 0.1752 0.041 Uiso 1 1 calc R U . . .
H17B H 0.9309 0.2782 0.2123 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5928(6) 0.2079(5) 0.1901(3) 0.0314(17) Uani 1 1 d . . . . .
H18A H 0.5188 0.1919 0.1878 0.038 Uiso 1 1 calc R U . . .
H18B H 0.6024 0.2426 0.1617 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8510(7) 0.3188(4) 0.2920(3) 0.0309(17) Uani 1 1 d . . . . .
C20 C 0.6907(6) 0.3254(4) 0.2400(3) 0.0296(17) Uani 1 1 d . . . . .
H20 H 0.6737 0.3662 0.2137 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6734(6) 0.3606(5) 0.2919(3) 0.0302(17) Uani 1 1 d . . . . .
H21 H 0.6532 0.4189 0.2898 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5559(6) 0.2507(5) 0.2734(3) 0.0281(16) Uani 1 1 d . . . . .
C23 C 0.8026(7) 0.3791(5) 0.3706(3) 0.0325(17) Uani 1 1 d . . . . .
H23A H 0.7611 0.4279 0.3760 0.039 Uiso 1 1 calc R U . . .
H23B H 0.8768 0.3948 0.3746 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5428(6) 0.3184(5) 0.3540(3) 0.0316(17) Uani 1 1 d . . . . .
H24A H 0.5415 0.3762 0.3631 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4701 0.2990 0.3495 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8631(7) 0.2659(5) 0.4277(3) 0.0313(17) Uani 1 1 d . . . . .
C26 C 0.6863(6) 0.3058(5) 0.4280(3) 0.0309(17) Uani 1 1 d . . . . .
H26 H 0.6648 0.3559 0.4446 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7108(6) 0.2344(5) 0.4659(3) 0.0313(17) Uani 1 1 d . . . . .
H27 H 0.7025 0.2518 0.4999 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5663(7) 0.1959(5) 0.4090(3) 0.0349(19) Uani 1 1 d . . . . .
C29 C 0.8810(7) 0.1532(5) 0.4902(3) 0.0327(17) Uani 1 1 d . . . . .
H29A H 0.8584 0.1538 0.5233 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9551 0.1690 0.4930 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6195(7) 0.0941(5) 0.4742(3) 0.0352(18) Uani 1 1 d . . . . .
H30A H 0.6355 0.1032 0.5096 0.042 Uiso 1 1 calc R U . . .
H30B H 0.5456 0.0780 0.4684 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9418(6) 0.4162(4) 0.5365(3) 0.0271(16) Uani 1 1 d . . . . .
C32 C 0.8357(6) 0.4265(5) 0.5225(3) 0.0335(18) Uani 1 1 d . . . . .
H32 H 0.7870 0.3921 0.5356 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7994(6) 0.4879(5) 0.4888(3) 0.0360(18) Uani 1 1 d . . . . .
H33 H 0.7271 0.4946 0.4799 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8707(7) 0.5382(5) 0.4688(3) 0.0356(18) Uani 1 1 d . . . . .
H34 H 0.8458 0.5779 0.4457 0.043 Uiso 1 1 calc R U . . .
C35 C 1.0185(6) 0.4687(4) 0.5175(3) 0.0269(15) Uani 1 1 d . . . . .
C36 C 0.4688(6) 0.3868(5) 0.5040(3) 0.0298(17) Uani 1 1 d . . . . .
C37 C 0.4115(7) 0.3732(6) 0.4596(3) 0.0367(19) Uani 1 1 d . . . . .
H37 H 0.3861 0.3206 0.4514 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3901(6) 0.4395(6) 0.4255(3) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.3498 0.4301 0.3953 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4278(6) 0.5157(6) 0.4365(3) 0.0356(19) Uani 1 1 d . . . . .
H39 H 0.4133 0.5580 0.4136 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5101(6) 0.4665(5) 0.5173(3) 0.0300(17) Uani 1 1 d . . . . .
N1 N 0.8712(5) 0.0696(4) 0.4708(2) 0.0335(15) Uani 1 1 d . . . . .
N2 N 0.9162(5) -0.0441(4) 0.4321(2) 0.0321(15) Uani 1 1 d . . . . .
N3 N 0.6837(5) 0.0273(4) 0.4598(2) 0.0354(15) Uani 1 1 d . . . . .
N4 N 0.7281(6) -0.0841(4) 0.4190(2) 0.0351(15) Uani 1 1 d . . . . .
N5 N 0.9389(5) -0.0963(4) 0.3501(2) 0.0308(14) Uani 1 1 d . . . . .
N6 N 0.9404(5) -0.0695(4) 0.2704(2) 0.0290(14) Uani 1 1 d . . . . .
N7 N 0.7545(5) -0.1421(4) 0.3377(2) 0.0319(14) Uani 1 1 d . . . . .
N8 N 0.7497(5) -0.0985(4) 0.2599(2) 0.0279(13) Uani 1 1 d . . . . .
N9 N 0.8898(5) 0.0439(4) 0.2147(2) 0.0275(13) Uani 1 1 d . . . . .
N10 N 0.8437(5) 0.1759(4) 0.2048(2) 0.0291(14) Uani 1 1 d . . . . .
N11 N 0.7057(5) 0.0019(4) 0.1947(2) 0.0249(13) Uani 1 1 d . . . . .
N12 N 0.6576(5) 0.1341(4) 0.1879(2) 0.0289(14) Uani 1 1 d . . . . .
N13 N 0.8028(5) 0.3044(4) 0.2455(2) 0.0292(14) Uani 1 1 d . . . . .
N14 N 0.7749(5) 0.3502(4) 0.3200(2) 0.0317(15) Uani 1 1 d . . . . .
N15 N 0.6185(5) 0.2548(4) 0.2348(2) 0.0290(14) Uani 1 1 d . . . . .
N16 N 0.5886(5) 0.3109(4) 0.3068(2) 0.0312(14) Uani 1 1 d . . . . .
N17 N 0.7844(5) 0.3178(4) 0.4077(2) 0.0309(14) Uani 1 1 d . . . . .
N18 N 0.8193(5) 0.2143(4) 0.4598(2) 0.0321(15) Uani 1 1 d . . . . .
N19 N 0.5989(6) 0.2734(4) 0.3939(2) 0.0347(15) Uani 1 1 d . . . . .
N20 N 0.6334(5) 0.1714(4) 0.4485(2) 0.0353(15) Uani 1 1 d . . . . .
O9W O 0.2384(5) 0.0084(4) 0.2720(3) 0.0599(19) Uani 1 1 d . . . . .
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O1 Cs1 O2 64.58(15) . . ?
O1 Cs1 O3 113.67(16) . . ?
O2 Cs1 O3 62.58(16) . . ?
O1 Cs1 O3W 154.88(19) . . ?
O2 Cs1 O3W 97.39(19) . . ?
O3 Cs1 O3W 67.6(2) . . ?
O1 Cs1 O5 65.60(16) . . ?
O2 Cs1 O5 117.70(15) . . ?
O3 Cs1 O5 109.16(16) . . ?
O3W Cs1 O5 139.14(19) . . ?
O1 Cs1 O4 113.55(15) . . ?
O2 Cs1 O4 113.90(15) . . ?
O3 Cs1 O4 60.14(15) . . ?
O3W Cs1 O4 89.26(18) . . ?
O5 Cs1 O4 58.71(15) . . ?
O1 Cs1 O2W 111.77(18) . . ?
O2 Cs1 O2W 171.20(18) . . ?
O3 Cs1 O2W 114.26(19) . . ?
O3W Cs1 O2W 88.4(2) . . ?
O5 Cs1 O2W 54.58(18) . . ?
O4 Cs1 O2W 59.35(18) . . ?
O1 Cs1 O1W 69.65(19) . . ?
O2 Cs1 O1W 130.56(19) . . ?
O3 Cs1 O1W 160.4(2) . . ?
O3W Cs1 O1W 118.2(2) . . ?
O5 Cs1 O1W 53.4(2) . . ?
O4 Cs1 O1W 100.5(2) . . ?
O2W Cs1 O1W 50.2(2) . . ?
O1 Cs1 K2 106.45(12) . 1_655 ?
O2 Cs1 K2 71.05(11) . 1_655 ?
O3 Cs1 K2 91.43(12) . 1_655 ?
O3W Cs1 K2 49.07(15) . 1_655 ?
O5 Cs1 K2 159.41(11) . 1_655 ?
O4 Cs1 K2 137.52(10) . 1_655 ?
O2W Cs1 K2 117.68(15) . 1_655 ?
O1W Cs1 K2 106.35(18) . 1_655 ?
O9W K2 O10 119.6(2) . . ?
O9W K2 O6 129.5(2) . . ?
O10 K2 O6 68.10(18) . . ?
O9W K2 O9 101.0(2) . . ?
O10 K2 O9 65.20(17) . . ?
O6 K2 O9 123.41(18) . . ?
O9W K2 O7 112.8(2) . . ?
O10 K2 O7 124.61(18) . . ?
O6 K2 O7 65.39(17) . . ?
O9 K2 O7 121.57(17) . . ?
O9W K2 O8 94.26(19) . . ?
O10 K2 O8 124.37(17) . . ?
O6 K2 O8 123.56(17) . . ?
O9 K2 O8 65.89(16) . . ?
O7 K2 O8 65.39(15) . . ?
O9W K2 Cs1 51.92(16) . 1_455 ?
O10 K2 Cs1 67.64(13) . 1_455 ?
O6 K2 Cs1 109.11(13) . 1_455 ?
O9 K2 Cs1 80.61(12) . 1_455 ?
O7 K2 Cs1 157.04(12) . 1_455 ?
O8 K2 Cs1 126.86(12) . 1_455 ?
C1 O1 Cs1 141.3(5) . . ?
C7 O2 Cs1 141.6(5) . . ?
C13 O3 Cs1 145.5(5) . . ?
C19 O4 Cs1 143.7(5) . . ?
C25 O5 Cs1 141.1(5) . . ?
C4 O6 K2 137.6(5) . . ?
C10 O7 K2 134.9(5) . . ?
C16 O8 K2 132.7(5) . . ?
C22 O9 K2 139.9(5) . . ?
C28 O10 K2 136.4(5) . . ?
O13 S1 O12 112.9(5) . . ?
O13 S1 O11 113.5(4) . . ?
O12 S1 O11 111.7(4) . . ?
O13 S1 C31 104.6(4) . . ?
O12 S1 C31 107.3(3) . . ?
O11 S1 C31 106.2(4) . . ?
O16 S2 O14 113.1(5) . . ?
O16 S2 O15 111.4(4) . . ?
O14 S2 O15 112.5(5) . . ?
O16 S2 C36 105.7(4) . . ?
O14 S2 C36 106.3(4) . . ?
O15 S2 C36 107.3(4) . . ?
O1 C1 N1 127.4(8) . . ?
O1 C1 N2 124.5(7) . . ?
N1 C1 N2 108.0(7) . . ?
N3 C2 N1 116.4(7) . . ?
N3 C2 C3 104.2(6) . . ?
N1 C2 C3 103.0(6) . . ?
N4 C3 N2 116.0(6) . . ?
N4 C3 C2 101.9(6) . . ?
N2 C3 C2 103.4(6) . . ?
O6 C4 N4 125.5(8) . . ?
O6 C4 N3 125.3(8) . . ?
N4 C4 N3 109.2(7) . . ?
N5 C5 N2 113.4(6) . . ?
N4 C6 N7 112.9(6) . . ?
O2 C7 N6 125.8(7) . . ?
O2 C7 N5 125.1(7) . . ?
N6 C7 N5 109.0(6) . . ?
N7 C8 N5 116.5(6) . . ?
N7 C8 C9 103.0(6) . . ?
N5 C8 C9 102.8(6) . . ?
N8 C9 N6 114.6(6) . . ?
N8 C9 C8 103.5(6) . . ?
N6 C9 C8 102.8(6) . . ?
O7 C10 N7 129.4(7) . . ?
O7 C10 N8 125.1(7) . . ?
N7 C10 N8 105.5(6) . . ?
N6 C11 N9 114.0(6) . . ?
N8 C12 N11 113.3(6) . . ?
O3 C13 N9 125.9(8) . . ?
O3 C13 N10 126.6(8) . . ?
N9 C13 N10 107.5(7) . . ?
N9 C14 N11 114.5(6) . . ?
N9 C14 C15 103.1(6) . . ?
N11 C14 C15 103.8(6) . . ?
N10 C15 N12 116.1(6) . . ?
N10 C15 C14 103.6(6) . . ?
N12 C15 C14 103.2(6) . . ?
O8 C16 N12 125.3(7) . . ?
O8 C16 N11 126.8(7) . . ?
N12 C16 N11 107.8(6) . . ?
N10 C17 N13 114.2(6) . . ?
N12 C18 N15 113.0(6) . . ?
O4 C19 N13 126.5(7) . . ?
O4 C19 N14 126.0(7) . . ?
N13 C19 N14 107.5(7) . . ?
N15 C20 N13 115.0(6) . . ?
N15 C20 C21 103.1(6) . . ?
N13 C20 C21 102.8(6) . . ?
N16 C21 N14 116.2(6) . . ?
N16 C21 C20 103.3(6) . . ?
N14 C21 C20 103.5(6) . . ?
O9 C22 N15 125.5(7) . . ?
O9 C22 N16 126.5(7) . . ?
N15 C22 N16 108.1(7) . . ?
N14 C23 N17 113.1(6) . . ?
N19 C24 N16 114.0(6) . . ?
O5 C25 N18 126.0(7) . . ?
O5 C25 N17 126.7(7) . . ?
N18 C25 N17 107.4(7) . . ?
N19 C26 N17 116.0(6) . . ?
N19 C26 C27 103.5(6) . . ?
N17 C26 C27 103.6(6) . . ?
N18 C27 N20 115.1(6) . . ?
N18 C27 C26 102.6(6) . . ?
N20 C27 C26 103.1(6) . . ?
O10 C28 N20 127.5(8) . . ?
O10 C28 N19 124.2(8) . . ?
N20 C28 N19 108.3(7) . . ?
N18 C29 N1 114.1(6) . . ?
N3 C30 N20 114.9(6) . . ?
C32 C31 C35 120.9(7) . . ?
C32 C31 S1 117.2(6) . . ?
C35 C31 S1 121.9(6) . . ?
C31 C32 C33 121.0(7) . . ?
C34 C33 C32 119.8(8) . . ?
C33 C34 C35 121.7(8) . 3_766 ?
C31 C35 C34 123.5(7) . 3_766 ?
C31 C35 C35 118.1(8) . 3_766 ?
C34 C35 C35 118.4(9) 3_766 3_766 ?
C37 C36 C40 121.2(7) . . ?
C37 C36 S2 117.1(6) . . ?
C40 C36 S2 121.6(6) . . ?
C36 C37 C38 120.1(8) . . ?
C39 C38 C37 120.6(8) . . ?
C38 C39 C40 121.8(8) . 3_666 ?
C40 C40 C36 118.9(9) 3_666 . ?
C40 C40 C39 117.4(9) 3_666 3_666 ?
C36 C40 C39 123.7(7) . 3_666 ?
C1 N1 C2 113.1(7) . . ?
C1 N1 C29 121.2(7) . . ?
C2 N1 C29 125.4(6) . . ?
C1 N2 C5 122.0(7) . . ?
C1 N2 C3 112.4(6) . . ?
C5 N2 C3 125.6(6) . . ?
C4 N3 C2 111.9(7) . . ?
C4 N3 C30 123.3(7) . . ?
C2 N3 C30 124.7(7) . . ?
C4 N4 C3 112.6(7) . . ?
C4 N4 C6 123.1(7) . . ?
C3 N4 C6 123.8(7) . . ?
C7 N5 C5 121.8(7) . . ?
C7 N5 C8 112.5(6) . . ?
C5 N5 C8 124.8(6) . . ?
C7 N6 C11 124.2(7) . . ?
C7 N6 C9 112.6(6) . . ?
C11 N6 C9 122.5(6) . . ?
C8 N7 C10 115.2(6) . . ?
C8 N7 C6 125.5(7) . . ?
C10 N7 C6 119.3(7) . . ?
C10 N8 C12 119.7(6) . . ?
C10 N8 C9 111.6(6) . . ?
C12 N8 C9 124.1(6) . . ?
C13 N9 C14 111.7(6) . . ?
C13 N9 C11 121.7(7) . . ?
C14 N9 C11 123.7(6) . . ?
C13 N10 C17 121.3(7) . . ?
C13 N10 C15 113.2(6) . . ?
C17 N10 C15 124.2(7) . . ?
C16 N11 C12 121.1(6) . . ?
C16 N11 C14 112.9(6) . . ?
C12 N11 C14 125.6(6) . . ?
C16 N12 C18 123.5(6) . . ?
C16 N12 C15 112.4(6) . . ?
C18 N12 C15 124.1(6) . . ?
C19 N13 C20 113.2(6) . . ?
C19 N13 C17 123.0(7) . . ?
C20 N13 C17 123.5(7) . . ?
C19 N14 C23 121.4(7) . . ?
C19 N14 C21 112.9(6) . . ?
C23 N14 C21 125.2(6) . . ?
C22 N15 C20 111.7(6) . . ?
C22 N15 C18 121.1(7) . . ?
C20 N15 C18 125.3(6) . . ?
C22 N16 C21 113.5(6) . . ?
C22 N16 C24 121.2(7) . . ?
C21 N16 C24 125.2(6) . . ?
C25 N17 C23 122.1(7) . . ?
C25 N17 C26 113.1(6) . . ?
C23 N17 C26 124.8(6) . . ?
C25 N18 C29 123.0(7) . . ?
C25 N18 C27 113.1(6) . . ?
C29 N18 C27 123.3(6) . . ?
C28 N19 C24 122.7(7) . . ?
C28 N19 C26 111.5(6) . . ?
C24 N19 C26 125.2(7) . . ?
C28 N20 C30 122.2(7) . . ?
C28 N20 C27 113.3(7) . . ?
C30 N20 C27 124.1(7) . . ?
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
Cs1 O1 3.003(6) . ?
Cs1 O2 3.072(6) . ?
Cs1 O3 3.099(6) . ?
Cs1 O3W 3.175(9) . ?
Cs1 O5 3.134(6) . ?
Cs1 O4 3.243(6) . ?
Cs1 O2W 3.368(9) . ?
Cs1 O1W 3.675(11) . ?
Cs1 K2 5.022(3) 1_655 ?
K2 O9W 2.781(8) . ?
K2 O10 2.889(7) . ?
K2 O6 2.914(7) . ?
K2 O9 2.943(7) . ?
K2 O7 2.996(6) . ?
K2 O8 3.065(6) . ?
K2 Cs1 5.022(3) 1_455 ?
O1 C1 1.229(10) . ?
O2 C7 1.223(9) . ?
O3 C13 1.205(10) . ?
O4 C19 1.215(10) . ?
O5 C25 1.229(10) . ?
O6 C4 1.229(10) . ?
O7 C10 1.213(9) . ?
O8 C16 1.229(9) . ?
O9 C22 1.211(9) . ?
O10 C28 1.231(10) . ?
O11 S1 1.454(7) . ?
O12 S1 1.459(6) . ?
O13 S1 1.454(7) . ?
O14 S2 1.435(8) . ?
O15 S2 1.459(8) . ?
O16 S2 1.454(6) . ?
S1 C31 1.795(8) . ?
S2 C36 1.801(8) . ?
C1 N1 1.353(10) . ?
C1 N2 1.396(10) . ?
C2 N3 1.442(11) . ?
C2 N1 1.456(10) . ?
C2 C3 1.566(11) . ?
C3 N4 1.464(10) . ?
C3 N2 1.439(10) . ?
C4 N4 1.359(11) . ?
C4 N3 1.367(11) . ?
C5 N5 1.455(9) . ?
C5 N2 1.447(10) . ?
C6 N4 1.456(10) . ?
C6 N7 1.487(10) . ?
C7 N6 1.345(10) . ?
C7 N5 1.365(10) . ?
C8 N7 1.417(10) . ?
C8 N5 1.456(10) . ?
C8 C9 1.555(10) . ?
C9 N8 1.444(10) . ?
C9 N6 1.468(10) . ?
C10 N7 1.370(10) . ?
C10 N8 1.417(9) . ?
C11 N6 1.455(10) . ?
C11 N9 1.433(10) . ?
C12 N8 1.439(9) . ?
C12 N11 1.463(9) . ?
C13 N9 1.390(10) . ?
C13 N10 1.372(11) . ?
C14 N9 1.461(10) . ?
C14 N11 1.438(9) . ?
C14 C15 1.558(10) . ?
C15 N10 1.438(10) . ?
C15 N12 1.451(9) . ?
C16 N12 1.386(10) . ?
C16 N11 1.377(10) . ?
C17 N10 1.457(10) . ?
C17 N13 1.448(9) . ?
C18 N12 1.455(9) . ?
C18 N15 1.440(10) . ?
C19 N13 1.361(10) . ?
C19 N14 1.387(10) . ?
C20 N15 1.464(10) . ?
C20 N13 1.454(10) . ?
C20 C21 1.557(10) . ?
C21 N16 1.436(10) . ?
C21 N14 1.435(10) . ?
C22 N15 1.379(9) . ?
C22 N16 1.366(10) . ?
C23 N14 1.455(10) . ?
C23 N17 1.451(10) . ?
C24 N19 1.431(10) . ?
C24 N16 1.464(9) . ?
C25 N18 1.367(10) . ?
C25 N17 1.374(10) . ?
C26 N19 1.464(10) . ?
C26 N17 1.425(10) . ?
C26 C27 1.559(11) . ?
C27 N18 1.440(10) . ?
C27 N20 1.459(11) . ?
C28 N20 1.357(11) . ?
C28 N19 1.396(11) . ?
C29 N18 1.462(10) . ?
C29 N1 1.454(10) . ?
C30 N3 1.433(11) . ?
C30 N20 1.454(10) . ?
C31 C32 1.370(11) . ?
C31 C35 1.429(10) . ?
C32 C33 1.396(12) . ?
C33 C34 1.370(12) . ?
C34 C35 1.419(11) 3_766 ?
C35 C34 1.419(11) 3_766 ?
C35 C35 1.436(15) 3_766 ?
C36 C37 1.357(11) . ?
C36 C40 1.427(11) . ?
C37 C38 1.425(12) . ?
C38 C39 1.347(12) . ?
C39 C40 1.436(11) 3_666 ?
C40 C40 1.440(16) 3_666 ?
C40 C39 1.436(11) 3_666 ?
