#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:03:14 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241728.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_7241728
loop_
_publ_author_name
'Chen, Kai'
'Hua, Zi-Yi'
'Li, Ran'
'Peng, Yu-Ying'
'Zhu, Qiang Zhao'
'Zhao, Jiang-Lin'
'Redshaw, Carl'
_publ_section_title
;
 Assemblies of cucurbit[6]uril-based coordination complexes with
 disulfonate ligands: from discrete complexes to one- and two-dimensional
 polymers
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              465
_journal_page_last               481
_journal_paper_doi               10.1039/D0CE01456G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28 H24 Ba N12 O17 S2'
_chemical_formula_weight         1002.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.442(2)
_cell_angle_beta                 111.672(2)
_cell_angle_gamma                99.695(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2440(6)
_cell_length_b                   13.9869(8)
_cell_length_c                   14.8283(8)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.82
_cell_measurement_theta_min      3.09
_cell_volume                     1927.38(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.987
_diffrn_reflns_theta_max         52.987
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    6.704
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       lump
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0698
_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)+(0.0975P)²+18.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6024
_reflns_number_total             6794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_database_code               7241728
_shelx_shelxl_version_number     2018/3
_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   0.347
_shelx_estimated_absorpt_t_max   0.433
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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
Ba1 Ba 0.92323(4) 0.56157(3) 0.36092(3) 0.02266(18) Uani 1 1 d . . . . .
O1 O 0.6398(6) 0.4949(4) 0.2599(5) 0.0301(13) Uani 1 1 d . . . . .
O2 O 0.8355(6) 0.7182(5) 0.4763(5) 0.0300(13) Uani 1 1 d . . . . .
O3 O 0.9725(6) 0.7105(4) 0.7159(5) 0.0288(12) Uani 1 1 d . . . . .
O4 O 0.1442(5) 0.5673(4) 0.3049(4) 0.0262(12) Uani 1 1 d . . . . .
O5 O 0.3524(5) 0.8067(5) 0.5269(4) 0.0304(13) Uani 1 1 d . . . . .
O6 O 0.4577(5) 0.7708(5) 0.7450(5) 0.0289(12) Uani 1 1 d . . . . .
O7 O 0.9250(6) 0.7136(4) 0.2882(4) 0.0291(12) Uani 1 1 d . . . . .
O8 O 0.8288(6) 0.7778(5) 0.1544(4) 0.0337(13) Uani 1 1 d . . . . .
O9 O 1.0707(6) 0.8441(5) 0.2677(5) 0.0309(13) Uani 1 1 d . . . . .
O10 O 0.4601(7) 0.8563(5) 1.1739(5) 0.0356(14) Uani 1 1 d . . . . .
O11 O 0.4251(10) 0.7221(6) 1.0057(7) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.2337(7) 0.7517(6) 1.0310(6) 0.0504(18) Uani 1 1 d . . . . .
O1W O 0.8959(6) 0.5320(5) 0.5312(5) 0.0285(12) Uani 1 1 d . . . . .
O2W O 1.1398(6) 0.7052(5) 0.5474(5) 0.0371(14) Uani 1 1 d . . . . .
O3W O 0.8239(7) 0.4758(5) 0.1363(5) 0.0471(17) Uani 1 1 d . . . . .
O4W O 0.7948(6) 0.3359(5) 0.2688(5) 0.0345(14) Uani 1 1 d . . . . .
S1 S 0.9358(2) 0.80267(15) 0.25796(15) 0.0248(4) Uani 1 1 d . . . . .
S2 S 0.3748(2) 0.80010(16) 1.06016(17) 0.0323(5) Uani 1 1 d . . . . .
C1 C 0.5288(7) 0.5069(6) 0.2273(6) 0.0209(15) Uani 1 1 d . . . . .
C2 C 0.2945(7) 0.4690(6) 0.1396(6) 0.0194(15) Uani 1 1 d . . . . .
H2 H 0.241189 0.438715 0.059640 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2119(8) 0.5550(6) 0.2574(6) 0.0213(15) Uani 1 1 d . . . . .
C4 C 0.3639(7) 0.5907(6) 0.1895(6) 0.0208(15) Uani 1 1 d . . . . .
H4 H 0.344534 0.619071 0.133847 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6156(8) 0.7051(6) 0.2897(6) 0.0239(16) Uani 1 1 d . . . . .
H5A H 0.695606 0.689429 0.283466 0.029 Uiso 1 1 calc R U . . .
H5B H 0.584943 0.744706 0.246218 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3361(8) 0.7480(6) 0.3199(6) 0.0254(17) Uani 1 1 d . . . . .
H6A H 0.341569 0.782757 0.272651 0.030 Uiso 1 1 calc R U . . .
H6B H 0.258833 0.758051 0.334376 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7623(8) 0.7725(6) 0.4830(6) 0.0223(16) Uani 1 1 d . . . . .
C8 C 0.5904(7) 0.8482(6) 0.4331(6) 0.0219(16) Uani 1 1 d . . . . .
H8 H 0.590320 0.900162 0.400236 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4539(8) 0.8302(6) 0.5175(6) 0.0219(16) Uani 1 1 d . . . . .
C10 C 0.6786(8) 0.9061(6) 0.5575(6) 0.0227(16) Uani 1 1 d . . . . .
H10 H 0.725210 0.984230 0.582420 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8910(8) 0.8829(6) 0.6791(6) 0.0235(16) Uani 1 1 d . . . . .
H11A H 0.919292 0.962023 0.718274 0.028 Uiso 1 1 calc R U . . .
H11B H 0.967387 0.865567 0.667336 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6134(8) 0.9295(6) 0.7100(6) 0.0233(16) Uani 1 1 d . . . . .
H12A H 0.684839 1.001003 0.750457 0.028 Uiso 1 1 calc R U . . .
H12B H 0.531820 0.938674 0.717892 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9054(7) 0.7498(6) 0.7559(6) 0.0215(16) Uani 1 1 d . . . . .
C14 C 0.8004(7) 0.8730(6) 0.8142(6) 0.0204(15) Uani 1 1 d . . . . .
H14 H 0.853040 0.949018 0.869228 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5808(8) 0.7905(6) 0.7762(6) 0.0245(17) Uani 1 1 d . . . . .
C16 C 0.8023(8) 0.7949(6) 0.8677(6) 0.0229(16) Uani 1 1 d . . . . .
H16 H 0.856947 0.833874 0.947643 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9042(7) 0.6422(6) 0.8568(6) 0.0221(16) Uani 1 1 d . . . . .
H17A H 0.943927 0.673766 0.936237 0.027 Uiso 1 1 calc R U . . .
H17B H 0.975542 0.625387 0.836873 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6108(8) 0.6853(6) 0.8821(6) 0.0248(16) Uani 1 1 d . . . . .
H18A H 0.522703 0.692162 0.877181 0.030 Uiso 1 1 calc R U . . .
H18B H 0.675700 0.714629 0.959285 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8111(8) 0.9417(6) 0.3143(6) 0.0236(16) Uani 1 1 d . . . . .
H19 H 0.749510 0.906902 0.239649 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9193(8) 0.9093(6) 0.3545(6) 0.0213(15) Uani 1 1 d . . . . .
C21 C 1.0106(7) 0.9567(6) 0.4638(6) 0.0191(15) Uani 1 1 d . . . . .
C22 C 0.8774(8) 1.0768(6) 0.4918(6) 0.0230(16) Uani 1 1 d . . . . .
H22 H 0.862687 1.134270 0.537803 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7917(8) 1.0278(7) 0.3852(7) 0.0279(17) Uani 1 1 d . . . . .
H23 H 0.717532 1.051378 0.357299 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3779(9) 0.9002(7) 1.0093(6) 0.0287(18) Uani 1 1 d . . . . .
C25 C 0.2596(9) 0.9204(7) 0.9658(7) 0.0337(19) Uani 1 1 d . . . . .
H25 H 0.177468 0.877864 0.957465 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2602(9) 1.0037(8) 0.9339(7) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.178047 1.017676 0.904368 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3758(9) 1.0652(7) 0.9442(6) 0.0280(17) Uani 1 1 d . . . . .
H27 H 0.375304 1.124527 0.926570 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5001(8) 0.9596(6) 1.0178(6) 0.0262(17) Uani 1 1 d . . . . .
N1 N 0.2074(6) 0.4569(5) 0.1887(5) 0.0223(13) Uani 1 1 d . . . . .
N2 N 0.4065(6) 0.4287(5) 0.1700(5) 0.0222(13) Uani 1 1 d . . . . .
N3 N 0.5088(6) 0.6046(5) 0.2449(5) 0.0241(14) Uani 1 1 d . . . . .
N4 N 0.3090(7) 0.6335(5) 0.2630(5) 0.0244(14) Uani 1 1 d . . . . .
N5 N 0.6559(7) 0.7723(6) 0.3986(5) 0.0261(14) Uani 1 1 d . . . . .
N6 N 0.4577(6) 0.8006(5) 0.4190(5) 0.0253(14) Uani 1 1 d . . . . .
N7 N 0.7771(7) 0.8485(5) 0.5766(5) 0.0254(14) Uani 1 1 d . . . . .
N8 N 0.5804(6) 0.8906(5) 0.5962(5) 0.0212(13) Uani 1 1 d . . . . .
N9 N 0.8660(6) 0.8349(5) 0.7462(5) 0.0228(13) Uani 1 1 d . . . . .
N10 N 0.6597(7) 0.8591(5) 0.7574(5) 0.0251(14) Uani 1 1 d . . . . .
N11 N 0.8626(7) 0.7207(5) 0.8205(5) 0.0267(14) Uani 1 1 d . . . . .
N12 N 0.6592(6) 0.7482(5) 0.8358(5) 0.0222(13) Uani 1 1 d . . . . .
O5W O 0.9271(7) 0.1333(6) 0.9100(5) 0.0453(16) Uiso 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3132 6.7527 '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
O7 Ba1 O2W 88.63(18) . . ?
O7 Ba1 O1 88.61(17) . . ?
O2W Ba1 O1 140.84(18) . . ?
O7 Ba1 O1W 137.71(16) . . ?
O2W Ba1 O1W 71.42(18) . . ?
O1 Ba1 O1W 84.94(17) . . ?
O7 Ba1 O3W 67.21(18) . . ?
O2W Ba1 O3W 142.16(19) . . ?
O1 Ba1 O3W 70.11(19) . . ?
O1W Ba1 O3W 145.41(18) . . ?
O7 Ba1 O4W 135.89(17) . . ?
O2W Ba1 O4W 134.07(18) . . ?
O1 Ba1 O4W 65.69(16) . . ?
O1W Ba1 O4W 77.72(17) . . ?
O3W Ba1 O4W 70.41(18) . . ?
O7 Ba1 O2 72.48(16) . . ?
O2W Ba1 O2 71.31(18) . . ?
O1 Ba1 O2 70.64(16) . . ?
O1W Ba1 O2 65.95(16) . . ?
O3W Ba1 O2 123.2(2) . . ?
O4W Ba1 O2 124.63(17) . . ?
O7 Ba1 O1W 140.82(17) . 2_766 ?
O2W Ba1 O1W 65.60(18) . 2_766 ?
O1 Ba1 O1W 130.12(16) . 2_766 ?
O1W Ba1 O1W 63.27(18) . 2_766 ?
O3W Ba1 O1W 115.7(2) . 2_766 ?
O4W Ba1 O1W 70.42(17) . 2_766 ?
O2 Ba1 O1W 120.90(16) . 2_766 ?
O7 Ba1 O4 76.32(17) . 1_655 ?
O2W Ba1 O4 77.20(17) . 1_655 ?
O1 Ba1 O4 139.36(16) . 1_655 ?
O1W Ba1 O4 130.87(16) . 1_655 ?
O3W Ba1 O4 69.25(19) . 1_655 ?
O4W Ba1 O4 99.77(16) . 1_655 ?
O2 Ba1 O4 135.59(16) . 1_655 ?
O1W Ba1 O4 69.71(15) 2_766 1_655 ?
C1 O1 Ba1 155.6(5) . . ?
C7 O2 Ba1 153.8(5) . . ?
C3 O4 Ba1 164.6(5) . 1_455 ?
S1 O7 Ba1 175.0(4) . . ?
Ba1 O1W Ba1 116.74(18) . 2_766 ?
O8 S1 O7 113.1(4) . . ?
O8 S1 O9 112.5(3) . . ?
O7 S1 O9 111.5(4) . . ?
O8 S1 C20 106.9(4) . . ?
O7 S1 C20 106.4(3) . . ?
O9 S1 C20 105.9(3) . . ?
O10 S2 O12 113.5(4) . . ?
O10 S2 O11 113.1(5) . . ?
O12 S2 O11 111.1(5) . . ?
O10 S2 C24 106.0(4) . . ?
O12 S2 C24 105.7(4) . . ?
O11 S2 C24 106.7(4) . . ?
O1 C1 N2 126.7(7) . . ?
O1 C1 N3 124.8(7) . . ?
N2 C1 N3 108.5(6) . . ?
N1 C2 N2 115.0(6) . . ?
N1 C2 C4 103.7(6) . . ?
N2 C2 C4 103.6(6) . . ?
N1 C2 H2 111.3 . . ?
N2 C2 H2 111.3 . . ?
C4 C2 H2 111.3 . . ?
O4 C3 N4 127.0(7) . . ?
O4 C3 N1 125.8(7) . . ?
N4 C3 N1 107.1(6) . . ?
N4 C4 N3 113.2(6) . . ?
N4 C4 C2 103.8(6) . . ?
N3 C4 C2 103.4(6) . . ?
N4 C4 H4 112.0 . . ?
N3 C4 H4 112.0 . . ?
C2 C4 H4 112.0 . . ?
N5 C5 N3 114.7(6) . . ?
N5 C5 H5A 108.6 . . ?
N3 C5 H5A 108.6 . . ?
N5 C5 H5B 108.6 . . ?
N3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N6 C6 N4 114.2(6) . . ?
N6 C6 H6A 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N6 C6 H6B 108.7 . . ?
N4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N7 125.3(7) . . ?
O2 C7 N5 126.3(7) . . ?
N7 C7 N5 108.4(6) . . ?
N6 C8 N5 115.0(6) . . ?
N6 C8 C10 103.7(6) . . ?
N5 C8 C10 103.3(6) . . ?
N6 C8 H8 111.4 . . ?
N5 C8 H8 111.4 . . ?
C10 C8 H8 111.4 . . ?
O5 C9 N8 127.6(7) . . ?
O5 C9 N6 124.4(7) . . ?
N8 C9 N6 108.0(6) . . ?
N8 C10 N7 116.3(6) . . ?
N8 C10 C8 102.8(6) . . ?
N7 C10 C8 102.8(6) . . ?
N8 C10 H10 111.4 . . ?
N7 C10 H10 111.4 . . ?
C8 C10 H10 111.4 . . ?
N7 C11 N9 114.6(6) . . ?
N7 C11 H11A 108.6 . . ?
N9 C11 H11A 108.6 . . ?
N7 C11 H11B 108.6 . . ?
N9 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N10 C12 N8 114.0(6) . . ?
N10 C12 H12A 108.7 . . ?
N8 C12 H12A 108.7 . . ?
N10 C12 H12B 108.7 . . ?
N8 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N11 126.3(7) . . ?
O3 C13 N9 124.5(7) . . ?
N11 C13 N9 109.2(6) . . ?
N10 C14 N9 115.5(6) . . ?
N10 C14 C16 104.7(6) . . ?
N9 C14 C16 102.6(6) . . ?
N10 C14 H14 111.2 . . ?
N9 C14 H14 111.2 . . ?
C16 C14 H14 111.2 . . ?
O6 C15 N12 125.3(7) . . ?
O6 C15 N10 125.1(7) . . ?
N12 C15 N10 109.6(7) . . ?
N12 C16 N11 115.1(6) . . ?
N12 C16 C14 102.5(6) . . ?
N11 C16 C14 104.1(6) . . ?
N12 C16 H16 111.5 . . ?
N11 C16 H16 111.5 . . ?
C14 C16 H16 111.5 . . ?
N11 C17 N1 112.9(6) . 2_666 ?
N11 C17 H17A 109.0 . . ?
N1 C17 H17A 109.0 2_666 . ?
N11 C17 H17B 109.0 . . ?
N1 C17 H17B 109.0 2_666 . ?
H17A C17 H17B 107.8 . . ?
N12 C18 N2 113.5(6) . 2_666 ?
N12 C18 H18A 108.9 . . ?
N2 C18 H18A 108.9 2_666 . ?
N12 C18 H18B 108.9 . . ?
N2 C18 H18B 108.9 2_666 . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C23 119.3(7) . . ?
C20 C19 H19 120.3 . . ?
C23 C19 H19 120.3 . . ?
C19 C20 C21 122.2(7) . . ?
C19 C20 S1 115.5(6) . . ?
C21 C20 S1 122.3(6) . . ?
C20 C21 C22 123.4(7) . 2_776 ?
C20 C21 C21 118.3(8) . 2_776 ?
C22 C21 C21 118.2(8) 2_776 2_776 ?
C23 C22 C21 121.0(7) . 2_776 ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 2_776 . ?
C22 C23 C19 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C19 C23 H23 119.6 . . ?
C25 C24 C28 120.9(8) . . ?
C25 C24 S2 118.0(7) . . ?
C28 C24 S2 121.1(6) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.4(8) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.0(8) . 2_677 ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 2_677 . ?
C28 C28 C24 119.4(10) 2_677 . ?
C28 C28 C27 118.3(9) 2_677 2_677 ?
C24 C28 C27 122.2(7) . 2_677 ?
C3 N1 C2 112.6(6) . . ?
C3 N1 C17 122.5(6) . 2_666 ?
C2 N1 C17 121.7(6) . 2_666 ?
C1 N2 C2 113.1(6) . . ?
C1 N2 C18 123.1(6) . 2_666 ?
C2 N2 C18 121.6(6) . 2_666 ?
C1 N3 C5 124.2(6) . . ?
C1 N3 C4 111.2(6) . . ?
C5 N3 C4 123.1(6) . . ?
C3 N4 C4 112.4(6) . . ?
C3 N4 C6 123.8(6) . . ?
C4 N4 C6 122.8(6) . . ?
C7 N5 C5 123.1(7) . . ?
C7 N5 C8 113.0(6) . . ?
C5 N5 C8 123.9(6) . . ?
C9 N6 C6 121.0(6) . . ?
C9 N6 C8 111.6(6) . . ?
C6 N6 C8 126.3(6) . . ?
C7 N7 C11 123.5(6) . . ?
C7 N7 C10 112.4(6) . . ?
C11 N7 C10 123.0(6) . . ?
C9 N8 C10 113.7(6) . . ?
C9 N8 C12 122.0(6) . . ?
C10 N8 C12 124.2(6) . . ?
C13 N9 C11 123.2(6) . . ?
C13 N9 C14 112.0(6) . . ?
C11 N9 C14 124.8(6) . . ?
C15 N10 C14 111.2(6) . . ?
C15 N10 C12 124.2(6) . . ?
C14 N10 C12 122.8(6) . . ?
C13 N11 C17 121.8(6) . . ?
C13 N11 C16 111.8(6) . . ?
C17 N11 C16 124.7(6) . . ?
C15 N12 C18 123.2(7) . . ?
C15 N12 C16 111.7(6) . . ?
C18 N12 C16 123.5(6) . . ?
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
Ba1 O7 2.686(5) . ?
Ba1 O2W 2.700(6) . ?
Ba1 O1 2.795(6) . ?
Ba1 O1W 2.805(5) . ?
Ba1 O3W 2.815(6) . ?
Ba1 O4W 2.838(6) . ?
Ba1 O2 2.860(5) . ?
Ba1 O1W 2.880(5) 2_766 ?
Ba1 O4 2.893(5) 1_655 ?
O1 C1 1.224(9) . ?
O2 C7 1.219(9) . ?
O3 C13 1.216(9) . ?
O4 C3 1.210(9) . ?
O5 C9 1.205(9) . ?
O6 C15 1.233(10) . ?
O7 S1 1.459(6) . ?
O8 S1 1.437(6) . ?
O9 S1 1.465(6) . ?
O10 S2 1.432(6) . ?
O11 S2 1.457(7) . ?
O12 S2 1.449(7) . ?
S1 C20 1.782(8) . ?
S2 C24 1.799(8) . ?
C1 N2 1.349(10) . ?
C1 N3 1.378(10) . ?
C2 N1 1.438(9) . ?
C2 N2 1.448(9) . ?
C2 C4 1.531(10) . ?
C2 H2 1.0000 . ?
C3 N4 1.369(10) . ?
C3 N1 1.390(10) . ?
C4 N4 1.454(9) . ?
C4 N3 1.471(9) . ?
C4 H4 1.0000 . ?
C5 N5 1.414(10) . ?
C5 N3 1.442(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N6 1.424(10) . ?
C6 N4 1.454(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N7 1.369(10) . ?
C7 N5 1.374(10) . ?
C8 N6 1.434(9) . ?
C8 N5 1.454(10) . ?
C8 C10 1.558(11) . ?
C8 H8 1.0000 . ?
C9 N8 1.346(10) . ?
C9 N6 1.399(10) . ?
C10 N8 1.438(10) . ?
C10 N7 1.475(10) . ?
C10 H10 1.0000 . ?
C11 N7 1.431(10) . ?
C11 N9 1.452(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N10 1.449(10) . ?
C12 N8 1.462(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N11 1.359(10) . ?
C13 N9 1.371(10) . ?
C14 N10 1.433(10) . ?
C14 N9 1.472(9) . ?
C14 C16 1.548(11) . ?
C14 H14 1.0000 . ?
C15 N12 1.362(10) . ?
C15 N10 1.363(10) . ?
C16 N12 1.455(9) . ?
C16 N11 1.460(10) . ?
C16 H16 1.0000 . ?
C17 N11 1.446(10) . ?
C17 N1 1.456(10) 2_666 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N12 1.435(10) . ?
C18 N2 1.462(10) 2_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.368(11) . ?
C19 C23 1.421(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(11) . ?
C21 C22 1.424(11) 2_776 ?
C21 C21 1.449(14) 2_776 ?
C22 C23 1.353(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.371(13) . ?
C24 C28 1.419(12) . ?
C25 C26 1.396(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.448(12) 2_677 ?
C27 H27 0.9500 . ?
C28 C28 1.398(16) 2_677 ?
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
Ba1 O1 C1 N2 176.3(8) . . . . ?
Ba1 O1 C1 N3 -4.5(18) . . . . ?
Ba1 O4 C3 N4 128.1(17) 1_455 . . . ?
Ba1 O4 C3 N1 -54(2) 1_455 . . . ?
N1 C2 C4 N4 0.9(7) . . . . ?
N2 C2 C4 N4 -119.6(6) . . . . ?
N1 C2 C4 N3 119.2(6) . . . . ?
N2 C2 C4 N3 -1.3(7) . . . . ?
Ba1 O2 C7 N7 -177.1(7) . . . . ?
Ba1 O2 C7 N5 -0.7(17) . . . . ?
N6 C8 C10 N8 -4.7(7) . . . . ?
N5 C8 C10 N8 -125.1(6) . . . . ?
N6 C8 C10 N7 116.5(6) . . . . ?
N5 C8 C10 N7 -3.9(7) . . . . ?
N10 C14 C16 N12 -1.6(7) . . . . ?
N9 C14 C16 N12 -122.5(6) . . . . ?
N10 C14 C16 N11 118.6(6) . . . . ?
N9 C14 C16 N11 -2.3(7) . . . . ?
C23 C19 C20 C21 1.3(12) . . . . ?
C23 C19 C20 S1 -178.7(6) . . . . ?
O8 S1 C20 C19 2.6(7) . . . . ?
O7 S1 C20 C19 -118.6(6) . . . . ?
O9 S1 C20 C19 122.7(6) . . . . ?
O8 S1 C20 C21 -177.4(6) . . . . ?
O7 S1 C20 C21 61.4(7) . . . . ?
O9 S1 C20 C21 -57.3(7) . . . . ?
C19 C20 C21 C22 178.8(7) . . . 2_776 ?
S1 C20 C21 C22 -1.3(11) . . . 2_776 ?
C19 C20 C21 C21 -0.3(13) . . . 2_776 ?
S1 C20 C21 C21 179.7(7) . . . 2_776 ?
C21 C22 C23 C19 -0.1(12) 2_776 . . . ?
C20 C19 C23 C22 -1.1(12) . . . . ?
O10 S2 C24 C25 -114.4(7) . . . . ?
O12 S2 C24 C25 6.4(8) . . . . ?
O11 S2 C24 C25 124.7(7) . . . . ?
O10 S2 C24 C28 63.0(7) . . . . ?
O12 S2 C24 C28 -176.2(7) . . . . ?
O11 S2 C24 C28 -57.8(8) . . . . ?
C28 C24 C25 C26 -2.9(13) . . . . ?
S2 C24 C25 C26 174.5(7) . . . . ?
C24 C25 C26 C27 0.5(14) . . . . ?
C25 C26 C27 C28 4.2(13) . . . 2_677 ?
C25 C24 C28 C28 0.5(14) . . . 2_677 ?
S2 C24 C28 C28 -176.8(8) . . . 2_677 ?
C25 C24 C28 C27 -175.2(8) . . . 2_677 ?
S2 C24 C28 C27 7.4(11) . . . 2_677 ?
O4 C3 N1 C2 176.6(7) . . . . ?
N4 C3 N1 C2 -4.9(8) . . . . ?
O4 C3 N1 C17 16.5(12) . . . 2_666 ?
N4 C3 N1 C17 -165.0(6) . . . 2_666 ?
N2 C2 N1 C3 114.8(7) . . . . ?
C4 C2 N1 C3 2.4(8) . . . . ?
N2 C2 N1 C17 -84.9(8) . . . 2_666 ?
C4 C2 N1 C17 162.7(6) . . . 2_666 ?
O1 C1 N2 C2 -177.4(7) . . . . ?
N3 C1 N2 C2 3.3(9) . . . . ?
O1 C1 N2 C18 -13.9(12) . . . 2_666 ?
N3 C1 N2 C18 166.9(6) . . . 2_666 ?
N1 C2 N2 C1 -113.7(7) . . . . ?
C4 C2 N2 C1 -1.2(8) . . . . ?
N1 C2 N2 C18 82.5(8) . . . 2_666 ?
C4 C2 N2 C18 -165.0(6) . . . 2_666 ?
O1 C1 N3 C5 10.0(12) . . . . ?
N2 C1 N3 C5 -170.7(7) . . . . ?
O1 C1 N3 C4 176.6(7) . . . . ?
N2 C1 N3 C4 -4.1(8) . . . . ?
N5 C5 N3 C1 -103.9(8) . . . . ?
N5 C5 N3 C4 91.1(9) . . . . ?
N4 C4 N3 C1 114.9(7) . . . . ?
C2 C4 N3 C1 3.3(8) . . . . ?
N4 C4 N3 C5 -78.4(9) . . . . ?
C2 C4 N3 C5 170.0(6) . . . . ?
O4 C3 N4 C4 -176.0(7) . . . . ?
N1 C3 N4 C4 5.5(8) . . . . ?
O4 C3 N4 C6 -6.9(12) . . . . ?
N1 C3 N4 C6 174.6(7) . . . . ?
N3 C4 N4 C3 -115.4(7) . . . . ?
C2 C4 N4 C3 -4.0(8) . . . . ?
N3 C4 N4 C6 75.4(9) . . . . ?
C2 C4 N4 C6 -173.2(7) . . . . ?
N6 C6 N4 C3 105.7(8) . . . . ?
N6 C6 N4 C4 -86.4(9) . . . . ?
O2 C7 N5 C5 1.2(12) . . . . ?
N7 C7 N5 C5 178.1(7) . . . . ?
O2 C7 N5 C8 -178.5(7) . . . . ?
N7 C7 N5 C8 -1.7(9) . . . . ?
N3 C5 N5 C7 93.9(9) . . . . ?
N3 C5 N5 C8 -86.3(9) . . . . ?
N6 C8 N5 C7 -108.8(8) . . . . ?
C10 C8 N5 C7 3.6(8) . . . . ?
N6 C8 N5 C5 71.5(9) . . . . ?
C10 C8 N5 C5 -176.2(7) . . . . ?
O5 C9 N6 C6 6.3(12) . . . . ?
N8 C9 N6 C6 -171.8(6) . . . . ?
O5 C9 N6 C8 174.8(7) . . . . ?
N8 C9 N6 C8 -3.3(8) . . . . ?
N4 C6 N6 C9 -104.4(8) . . . . ?
N4 C6 N6 C8 88.8(9) . . . . ?
N5 C8 N6 C9 117.1(7) . . . . ?
C10 C8 N6 C9 5.0(8) . . . . ?
N5 C8 N6 C6 -75.1(9) . . . . ?
C10 C8 N6 C6 172.8(7) . . . . ?
O2 C7 N7 C11 7.3(12) . . . . ?
N5 C7 N7 C11 -169.6(7) . . . . ?
O2 C7 N7 C10 175.7(7) . . . . ?
N5 C7 N7 C10 -1.2(9) . . . . ?
N9 C11 N7 C7 -100.5(8) . . . . ?
N9 C11 N7 C10 92.3(8) . . . . ?
N8 C10 N7 C7 114.7(7) . . . . ?
C8 C10 N7 C7 3.3(8) . . . . ?
N8 C10 N7 C11 -76.8(9) . . . . ?
C8 C10 N7 C11 171.7(6) . . . . ?
O5 C9 N8 C10 -178.2(8) . . . . ?
N6 C9 N8 C10 -0.2(8) . . . . ?
O5 C9 N8 C12 5.7(12) . . . . ?
N6 C9 N8 C12 -176.3(6) . . . . ?
N7 C10 N8 C9 -108.4(7) . . . . ?
C8 C10 N8 C9 3.1(8) . . . . ?
N7 C10 N8 C12 67.6(9) . . . . ?
C8 C10 N8 C12 179.1(6) . . . . ?
N10 C12 N8 C9 92.3(8) . . . . ?
N10 C12 N8 C10 -83.3(9) . . . . ?
O3 C13 N9 C11 5.2(12) . . . . ?
N11 C13 N9 C11 -177.5(7) . . . . ?
O3 C13 N9 C14 -172.9(7) . . . . ?
N11 C13 N9 C14 4.4(8) . . . . ?
N7 C11 N9 C13 99.6(8) . . . . ?
N7 C11 N9 C14 -82.5(9) . . . . ?
N10 C14 N9 C13 -114.4(7) . . . . ?
C16 C14 N9 C13 -1.1(8) . . . . ?
N10 C14 N9 C11 67.6(9) . . . . ?
C16 C14 N9 C11 -179.2(7) . . . . ?
O6 C15 N10 C14 173.7(7) . . . . ?
N12 C15 N10 C14 -5.6(8) . . . . ?
O6 C15 N10 C12 8.4(12) . . . . ?
N12 C15 N10 C12 -170.8(7) . . . . ?
N9 C14 N10 C15 116.3(7) . . . . ?
C16 C14 N10 C15 4.3(8) . . . . ?
N9 C14 N10 C12 -78.2(9) . . . . ?
C16 C14 N10 C12 169.8(6) . . . . ?
N8 C12 N10 C15 -101.8(8) . . . . ?
N8 C12 N10 C14 94.6(8) . . . . ?
O3 C13 N11 C17 5.4(12) . . . . ?
N9 C13 N11 C17 -171.9(6) . . . . ?
O3 C13 N11 C16 171.2(7) . . . . ?
N9 C13 N11 C16 -6.1(9) . . . . ?
N1 C17 N11 C13 -112.5(8) 2_666 . . . ?
N1 C17 N11 C16 83.5(9) 2_666 . . . ?
N12 C16 N11 C13 116.5(7) . . . . ?
C14 C16 N11 C13 5.2(8) . . . . ?
N12 C16 N11 C17 -78.2(9) . . . . ?
C14 C16 N11 C17 170.5(7) . . . . ?
O6 C15 N12 C18 -8.5(12) . . . . ?
N10 C15 N12 C18 170.8(7) . . . . ?
O6 C15 N12 C16 -174.8(7) . . . . ?
N10 C15 N12 C16 4.4(8) . . . . ?
N2 C18 N12 C15 109.2(8) 2_666 . . . ?
N2 C18 N12 C16 -86.1(9) 2_666 . . . ?
N11 C16 N12 C15 -113.9(7) . . . . ?
C14 C16 N12 C15 -1.6(8) . . . . ?
N11 C16 N12 C18 79.8(9) . . . . ?
C14 C16 N12 C18 -167.9(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 47 18 ' '
2 0.500 0.500 0.500 112 28 ' '
3 0.500 0.500 1.000 41 21 ' '
