#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:03:14 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241726.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_7241726
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 N12 O17 S2 Sr'
_chemical_formula_weight         952.33
_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                65.529(5)
_cell_angle_beta                 73.674(5)
_cell_angle_gamma                86.240(5)
_cell_formula_units_Z            2
_cell_length_a                   10.714(5)
_cell_length_b                   14.407(5)
_cell_length_c                   15.630(5)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.45
_cell_volume                     2103.8(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11786
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    1.463
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       lump
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0437
_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)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5822
_reflns_number_total             7352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_database_code               7241726
_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   0.668
_shelx_estimated_absorpt_t_max   0.758
_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
Sr1 Sr 1.03151(3) 0.16898(2) 0.05748(2) 0.02940(12) Uani 1 1 d . . . . .
O1 O 0.6583(2) -0.0451(2) 0.2663(2) 0.0509(7) Uani 1 1 d . . . . .
O2 O 0.7937(2) 0.17707(19) 0.04988(19) 0.0382(6) Uani 1 1 d . . . . .
O3 O 0.8853(2) 0.15932(18) -0.17067(18) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.1282(2) 0.05869(18) 0.19711(18) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.2538(2) 0.26096(19) -0.00030(18) 0.0375(6) Uani 1 1 d . . . . .
O6 O 0.3584(2) 0.2658(2) -0.2454(2) 0.0462(7) Uani 1 1 d . . . . .
O7 O 0.9227(4) 0.2290(3) 0.1895(2) 0.0783(11) Uani 1 1 d . . . . .
O8 O 0.9782(4) 0.3304(3) 0.2643(3) 0.0780(10) Uani 1 1 d . . . . .
O9 O 0.7595(3) 0.2687(3) 0.3037(3) 0.0857(12) Uani 1 1 d . . . . .
O10 O 0.8116(4) 0.6756(4) 0.5502(4) 0.1037(15) Uani 1 1 d . . . . .
O11 O 0.6297(5) 0.7514(3) 0.6056(5) 0.138(2) Uani 1 1 d . . . . .
O12 O 0.6776(7) 0.5951(4) 0.7116(3) 0.165(3) Uani 1 1 d . . . . .
O1W O 0.9058(2) -0.00871(19) 0.1525(2) 0.0442(6) Uani 1 1 d . . . . .
O2W O 1.0962(3) 0.2345(2) -0.1299(2) 0.0495(7) Uani 1 1 d . . . . .
O3W O 1.1712(3) 0.0355(2) 0.0036(2) 0.0551(8) Uani 1 1 d . . . . .
O4W O 0.9982(4) 0.3671(3) -0.0159(3) 0.0919(12) Uani 1 1 d . . . . .
O5W O 0.1598(3) 0.2238(3) 0.6599(3) 0.0799(11) Uani 1 1 d . . . . .
S1 S 0.89406(10) 0.25045(9) 0.27420(9) 0.0494(3) Uani 1 1 d . . . . .
S2 S 0.68128(10) 0.65776(7) 0.61569(8) 0.0454(3) Uani 1 1 d . . . . .
N1 N 0.4403(3) -0.0923(2) 0.3333(2) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.5021(3) 0.0714(2) 0.2656(2) 0.0329(7) Uani 1 1 d . . . . .
N3 N 0.2239(3) -0.0504(2) 0.3136(2) 0.0308(6) Uani 1 1 d . . . . .
N4 N 0.2854(3) 0.1128(2) 0.2444(2) 0.0308(6) Uani 1 1 d . . . . .
N5 N 0.5934(3) 0.2222(2) 0.1188(2) 0.0318(6) Uani 1 1 d . . . . .
N6 N 0.6833(2) 0.3032(2) -0.0402(2) 0.0298(6) Uani 1 1 d . . . . .
N7 N 0.3768(2) 0.2637(2) 0.0981(2) 0.0310(6) Uani 1 1 d . . . . .
N8 N 0.4644(2) 0.3296(2) -0.0624(2) 0.0312(6) Uani 1 1 d . . . . .
N9 N 0.7451(3) 0.2892(2) -0.1950(2) 0.0298(6) Uani 1 1 d . . . . .
N10 N 0.7796(3) 0.2066(2) -0.2906(2) 0.0308(6) Uani 1 1 d . . . . .
N11 N 0.5332(3) 0.3313(2) -0.2250(2) 0.0337(7) Uani 1 1 d . . . . .
N12 N 0.5712(3) 0.2560(2) -0.3264(2) 0.0342(7) Uani 1 1 d . . . . .
C1 C 0.5453(3) -0.0240(3) 0.2860(3) 0.0357(8) Uani 1 1 d . . . . .
C2 C 0.3211(3) -0.0448(3) 0.3592(2) 0.0310(8) Uani 1 1 d . . . . .
H2 H 0.285323 -0.069629 0.430369 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3636(3) 0.0692(3) 0.3116(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.346441 0.098181 0.360204 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2057(3) 0.0417(3) 0.2465(2) 0.0291(7) Uani 1 1 d . . . . .
C5 C 0.5888(3) 0.1623(3) 0.2202(3) 0.0357(8) Uani 1 1 d . . . . .
H5A H 0.560408 0.204324 0.256339 0.043 Uiso 1 1 calc R U . . .
H5B H 0.675864 0.142340 0.224292 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2787(3) 0.2211(3) 0.1901(3) 0.0313(8) Uani 1 1 d . . . . .
H6A H 0.193659 0.233747 0.178289 0.038 Uiso 1 1 calc R U . . .
H6B H 0.286758 0.256132 0.229709 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6997(3) 0.2292(2) 0.0430(3) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.5046(3) 0.3011(3) 0.0872(3) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.499681 0.349533 0.117112 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5627(3) 0.3531(2) -0.0250(3) 0.0291(7) Uani 1 1 d . . . . .
H9 H 0.578123 0.426969 -0.048254 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3548(3) 0.2816(2) 0.0108(3) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.7782(3) 0.3310(3) -0.1343(3) 0.0330(8) Uani 1 1 d . . . . .
H11A H 0.786963 0.404904 -0.168537 0.040 Uiso 1 1 calc R U . . .
H11B H 0.862010 0.307510 -0.124283 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4628(3) 0.3811(3) -0.1641(3) 0.0346(8) Uani 1 1 d . . . . .
H12A H 0.373064 0.385545 -0.166545 0.041 Uiso 1 1 calc R U . . .
H12B H 0.500212 0.450262 -0.190785 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8110(3) 0.2125(2) -0.2139(2) 0.0279(7) Uani 1 1 d . . . . .
C14 C 0.6741(3) 0.3436(3) -0.2654(3) 0.0313(8) Uani 1 1 d . . . . .
H14 H 0.704261 0.415775 -0.301860 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6999(3) 0.2870(3) -0.3331(3) 0.0308(7) Uani 1 1 d . . . . .
H15 H 0.746119 0.332197 -0.400560 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4754(3) 0.2818(3) -0.2628(3) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.8490(3) 0.1433(3) -0.3375(3) 0.0300(7) Uani 1 1 d . . . . .
H17A H 0.929173 0.125230 -0.318827 0.036 Uiso 1 1 calc R U . . .
H17B H 0.872232 0.182677 -0.407902 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5443(3) 0.2009(3) -0.3784(3) 0.0353(8) Uani 1 1 d . . . . .
H18A H 0.602132 0.228662 -0.444502 0.042 Uiso 1 1 calc R U . . .
H18B H 0.455676 0.211644 -0.383049 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9237(3) 0.1379(3) 0.3665(3) 0.0429(9) Uani 1 1 d . . . . .
C20 C 1.0094(4) 0.1374(3) 0.4161(3) 0.0439(10) Uani 1 1 d . . . . .
H20 H 1.052680 0.198301 0.401584 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0341(3) 0.0456(3) 0.4896(3) 0.0387(9) Uani 1 1 d . . . . .
C22 C 0.8547(4) 0.0456(3) 0.3885(3) 0.0486(11) Uani 1 1 d . . . . .
H22 H 0.795138 0.046430 0.354922 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8767(4) -0.0434(3) 0.4589(3) 0.0462(10) Uani 1 1 d . . . . .
H23 H 0.831981 -0.103550 0.473130 0.055 Uiso 1 1 calc R U . . .
C24 C 0.5858(4) 0.5954(2) 0.5762(3) 0.0347(8) Uani 1 1 d . . . . .
C25 C 0.6443(3) 0.5528(3) 0.5129(3) 0.0352(8) Uani 1 1 d . . . . .
H25 H 0.734716 0.556414 0.490140 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5690(3) 0.5031(2) 0.4815(3) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.4495(4) 0.5888(3) 0.6137(3) 0.0389(9) Uani 1 1 d . . . . .
H27 H 0.410554 0.616694 0.658135 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3753(4) 0.5413(3) 0.5845(3) 0.0387(9) Uani 1 1 d . . . . .
H28 H 0.285111 0.537986 0.608832 0.046 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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 Sr1 O5 98.74(11) . 1_655 ?
O7 Sr1 O4 77.35(9) . 1_655 ?
O5 Sr1 O4 79.15(8) 1_655 1_655 ?
O7 Sr1 O2W 139.82(10) . . ?
O5 Sr1 O2W 75.32(8) 1_655 . ?
O4 Sr1 O2W 137.27(8) 1_655 . ?
O7 Sr1 O2 78.55(10) . . ?
O5 Sr1 O2 147.97(8) 1_655 . ?
O4 Sr1 O2 129.87(8) 1_655 . ?
O2W Sr1 O2 86.30(8) . . ?
O7 Sr1 O1W 93.36(12) . . ?
O5 Sr1 O1W 144.11(8) 1_655 . ?
O4 Sr1 O1W 70.72(8) 1_655 . ?
O2W Sr1 O1W 114.91(9) . . ?
O2 Sr1 O1W 67.59(8) . . ?
O7 Sr1 O3W 149.60(10) . . ?
O5 Sr1 O3W 82.08(9) 1_655 . ?
O4 Sr1 O3W 72.95(9) 1_655 . ?
O2W Sr1 O3W 70.06(9) . . ?
O2 Sr1 O3W 116.28(9) . . ?
O1W Sr1 O3W 70.94(9) . . ?
O7 Sr1 O4W 68.17(13) . . ?
O5 Sr1 O4W 72.58(11) 1_655 . ?
O4 Sr1 O4W 130.57(11) 1_655 . ?
O2W Sr1 O4W 72.24(12) . . ?
O2 Sr1 O4W 76.96(10) . . ?
O1W Sr1 O4W 142.80(11) . . ?
O3W Sr1 O4W 138.70(12) . . ?
C7 O2 Sr1 146.0(2) . . ?
C4 O4 Sr1 154.0(2) . 1_455 ?
C10 O5 Sr1 154.1(2) . 1_455 ?
S1 O7 Sr1 162.9(2) . . ?
O9 S1 O7 110.9(2) . . ?
O9 S1 O8 112.3(2) . . ?
O7 S1 O8 113.8(3) . . ?
O9 S1 C19 107.6(2) . . ?
O7 S1 C19 104.79(19) . . ?
O8 S1 C19 106.9(2) . . ?
O12 S2 O11 112.6(4) . . ?
O12 S2 O10 112.4(4) . . ?
O11 S2 O10 108.7(3) . . ?
O12 S2 C24 108.0(2) . . ?
O11 S2 C24 107.7(2) . . ?
O10 S2 C24 107.17(19) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 C18 121.3(3) . 2_655 ?
C2 N1 C18 123.5(3) . 2_655 ?
C1 N2 C5 123.0(3) . . ?
C1 N2 C3 111.9(3) . . ?
C5 N2 C3 124.0(3) . . ?
C4 N3 C2 112.4(3) . . ?
C4 N3 C17 123.1(3) . 2_655 ?
C2 N3 C17 124.4(3) . 2_655 ?
C4 N4 C3 112.7(3) . . ?
C4 N4 C6 122.7(3) . . ?
C3 N4 C6 124.1(3) . . ?
C7 N5 C5 122.8(3) . . ?
C7 N5 C8 111.5(3) . . ?
C5 N5 C8 123.7(3) . . ?
C7 N6 C11 123.2(3) . . ?
C7 N6 C9 113.1(3) . . ?
C11 N6 C9 123.7(3) . . ?
C10 N7 C6 123.3(3) . . ?
C10 N7 C8 113.0(3) . . ?
C6 N7 C8 123.5(3) . . ?
C10 N8 C12 121.7(3) . . ?
C10 N8 C9 111.8(3) . . ?
C12 N8 C9 123.2(3) . . ?
C13 N9 C11 122.0(3) . . ?
C13 N9 C14 111.9(3) . . ?
C11 N9 C14 123.0(3) . . ?
C13 N10 C15 112.8(3) . . ?
C13 N10 C17 121.2(3) . . ?
C15 N10 C17 124.0(3) . . ?
C16 N11 C12 124.0(3) . . ?
C16 N11 C14 112.7(3) . . ?
C12 N11 C14 122.5(3) . . ?
C16 N12 C18 122.6(3) . . ?
C16 N12 C15 113.0(3) . . ?
C18 N12 C15 124.4(3) . . ?
O1 C1 N2 125.9(3) . . ?
O1 C1 N1 125.7(3) . . ?
N2 C1 N1 108.4(3) . . ?
N3 C2 N1 114.6(3) . . ?
N3 C2 C3 103.7(3) . . ?
N1 C2 C3 103.2(3) . . ?
N4 C3 N2 114.8(3) . . ?
N4 C3 C2 102.9(3) . . ?
N2 C3 C2 103.6(3) . . ?
O4 C4 N3 125.9(3) . . ?
O4 C4 N4 125.9(3) . . ?
N3 C4 N4 108.2(3) . . ?
N5 C5 N2 113.1(3) . . ?
N7 C6 N4 114.0(3) . . ?
O2 C7 N6 125.8(3) . . ?
O2 C7 N5 125.5(3) . . ?
N6 C7 N5 108.7(3) . . ?
N7 C8 N5 114.6(3) . . ?
N7 C8 C9 102.8(3) . . ?
N5 C8 C9 103.7(2) . . ?
N6 C9 N8 115.1(3) . . ?
N6 C9 C8 102.6(3) . . ?
N8 C9 C8 103.7(2) . . ?
O5 C10 N8 125.7(3) . . ?
O5 C10 N7 126.0(3) . . ?
N8 C10 N7 108.3(3) . . ?
N9 C11 N6 113.5(3) . . ?
N11 C12 N8 114.0(3) . . ?
O3 C13 N9 125.9(3) . . ?
O3 C13 N10 126.0(3) . . ?
N9 C13 N10 108.1(3) . . ?
N9 C14 N11 114.3(3) . . ?
N9 C14 C15 104.0(3) . . ?
N11 C14 C15 102.9(3) . . ?
N10 C15 N12 116.3(3) . . ?
N10 C15 C14 102.8(3) . . ?
N12 C15 C14 103.4(3) . . ?
O6 C16 N11 126.3(3) . . ?
O6 C16 N12 125.8(3) . . ?
N11 C16 N12 107.9(3) . . ?
N10 C17 N3 114.0(3) . 2_655 ?
N12 C18 N1 113.9(3) . 2_655 ?
C20 C19 C22 120.5(4) . . ?
C20 C19 S1 121.5(3) . . ?
C22 C19 S1 118.0(3) . . ?
C19 C20 C21 121.0(4) . . ?
C23 C21 C20 121.9(4) 2_756 . ?
C23 C21 C21 120.1(5) 2_756 2_756 ?
C20 C21 C21 118.0(4) . 2_756 ?
C23 C22 C19 119.5(4) . . ?
C22 C23 C21 120.8(4) . 2_756 ?
C25 C24 C27 120.9(3) . . ?
C25 C24 S2 120.4(3) . . ?
C27 C24 S2 118.7(3) . . ?
C24 C25 C26 120.6(3) . . ?
C28 C26 C25 122.8(3) 2_666 . ?
C28 C26 C26 118.5(4) 2_666 2_666 ?
C25 C26 C26 118.7(4) . 2_666 ?
C28 C27 C24 119.5(3) . . ?
C27 C28 C26 121.8(3) . 2_666 ?
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
Sr1 O7 2.522(3) . ?
Sr1 O5 2.541(2) 1_655 ?
Sr1 O4 2.558(2) 1_655 ?
Sr1 O2W 2.570(3) . ?
Sr1 O2 2.577(3) . ?
Sr1 O1W 2.598(3) . ?
Sr1 O3W 2.627(3) . ?
Sr1 O4W 2.641(3) . ?
O1 C1 1.213(4) . ?
O2 C7 1.218(4) . ?
O3 C13 1.213(4) . ?
O4 C4 1.233(4) . ?
O5 C10 1.217(4) . ?
O6 C16 1.221(4) . ?
O7 S1 1.428(3) . ?
O8 S1 1.440(3) . ?
O9 S1 1.427(3) . ?
O10 S2 1.445(4) . ?
O11 S2 1.387(4) . ?
O12 S2 1.383(5) . ?
S1 C19 1.750(5) . ?
S2 C24 1.780(4) . ?
N1 C1 1.362(4) . ?
N1 C2 1.445(4) . ?
N1 C18 1.445(4) 2_655 ?
N2 C1 1.357(5) . ?
N2 C5 1.449(4) . ?
N2 C3 1.452(4) . ?
N3 C4 1.351(4) . ?
N3 C2 1.441(4) . ?
N3 C17 1.448(4) 2_655 ?
N4 C4 1.361(4) . ?
N4 C3 1.441(4) . ?
N4 C6 1.444(4) . ?
N5 C7 1.368(4) . ?
N5 C5 1.445(5) . ?
N5 C8 1.448(4) . ?
N6 C7 1.347(4) . ?
N6 C11 1.443(4) . ?
N6 C9 1.446(4) . ?
N7 C10 1.366(5) . ?
N7 C6 1.432(4) . ?
N7 C8 1.444(4) . ?
N8 C10 1.364(4) . ?
N8 C12 1.453(4) . ?
N8 C9 1.457(4) . ?
N9 C13 1.363(4) . ?
N9 C11 1.442(4) . ?
N9 C14 1.443(4) . ?
N10 C13 1.368(4) . ?
N10 C15 1.437(4) . ?
N10 C17 1.443(4) . ?
N11 C16 1.361(5) . ?
N11 C12 1.444(4) . ?
N11 C14 1.454(4) . ?
N12 C16 1.365(4) . ?
N12 C18 1.439(5) . ?
N12 C15 1.440(4) . ?
C2 C3 1.533(5) . ?
C8 C9 1.544(5) . ?
C14 C15 1.543(5) . ?
C19 C20 1.356(6) . ?
C19 C22 1.428(6) . ?
C20 C21 1.416(6) . ?
C21 C23 1.403(6) 2_756 ?
C21 C21 1.417(7) 2_756 ?
C22 C23 1.359(6) . ?
C24 C25 1.362(5) . ?
C24 C27 1.405(5) . ?
C25 C26 1.412(5) . ?
C26 C28 1.407(5) 2_666 ?
C26 C26 1.422(7) 2_666 ?
C27 C28 1.358(5) . ?
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
Sr1 O7 S1 O9 -160.7(8) . . . . ?
Sr1 O7 S1 O8 71.5(9) . . . . ?
Sr1 O7 S1 C19 -44.9(9) . . . . ?
C5 N2 C1 O1 -2.8(6) . . . . ?
C3 N2 C1 O1 -171.5(4) . . . . ?
C5 N2 C1 N1 176.6(3) . . . . ?
C3 N2 C1 N1 7.9(4) . . . . ?
C2 N1 C1 O1 171.0(4) . . . . ?
C18 N1 C1 O1 9.5(6) 2_655 . . . ?
C2 N1 C1 N2 -8.5(4) . . . . ?
C18 N1 C1 N2 -169.9(3) 2_655 . . . ?
C4 N3 C2 N1 -110.7(3) . . . . ?
C17 N3 C2 N1 70.5(4) 2_655 . . . ?
C4 N3 C2 C3 1.0(3) . . . . ?
C17 N3 C2 C3 -177.7(3) 2_655 . . . ?
C1 N1 C2 N3 117.6(3) . . . . ?
C18 N1 C2 N3 -81.5(4) 2_655 . . . ?
C1 N1 C2 C3 5.5(4) . . . . ?
C18 N1 C2 C3 166.5(3) 2_655 . . . ?
C4 N4 C3 N2 111.8(3) . . . . ?
C6 N4 C3 N2 -75.9(4) . . . . ?
C4 N4 C3 C2 0.0(3) . . . . ?
C6 N4 C3 C2 172.3(3) . . . . ?
C1 N2 C3 N4 -115.8(3) . . . . ?
C5 N2 C3 N4 75.7(4) . . . . ?
C1 N2 C3 C2 -4.4(4) . . . . ?
C5 N2 C3 C2 -172.9(3) . . . . ?
N3 C2 C3 N4 -0.6(3) . . . . ?
N1 C2 C3 N4 119.3(3) . . . . ?
N3 C2 C3 N2 -120.5(3) . . . . ?
N1 C2 C3 N2 -0.7(3) . . . . ?
Sr1 O4 C4 N3 -168.0(3) 1_455 . . . ?
Sr1 O4 C4 N4 13.6(7) 1_455 . . . ?
C2 N3 C4 O4 -179.7(3) . . . . ?
C17 N3 C4 O4 -0.9(5) 2_655 . . . ?
C2 N3 C4 N4 -1.1(4) . . . . ?
C17 N3 C4 N4 177.7(3) 2_655 . . . ?
C3 N4 C4 O4 179.3(3) . . . . ?
C6 N4 C4 O4 6.9(5) . . . . ?
C3 N4 C4 N3 0.7(4) . . . . ?
C6 N4 C4 N3 -171.7(3) . . . . ?
C7 N5 C5 N2 -109.2(3) . . . . ?
C8 N5 C5 N2 88.0(4) . . . . ?
C1 N2 C5 N5 105.8(4) . . . . ?
C3 N2 C5 N5 -86.9(4) . . . . ?
C10 N7 C6 N4 98.6(4) . . . . ?
C8 N7 C6 N4 -87.6(4) . . . . ?
C4 N4 C6 N7 -100.6(4) . . . . ?
C3 N4 C6 N7 87.8(4) . . . . ?
Sr1 O2 C7 N6 78.5(5) . . . . ?
Sr1 O2 C7 N5 -101.3(4) . . . . ?
C11 N6 C7 O2 -0.2(5) . . . . ?
C9 N6 C7 O2 -178.9(3) . . . . ?
C11 N6 C7 N5 179.6(3) . . . . ?
C9 N6 C7 N5 0.9(4) . . . . ?
C5 N5 C7 O2 10.2(5) . . . . ?
C8 N5 C7 O2 174.9(3) . . . . ?
C5 N5 C7 N6 -169.6(3) . . . . ?
C8 N5 C7 N6 -5.0(4) . . . . ?
C10 N7 C8 N5 -109.0(3) . . . . ?
C6 N7 C8 N5 76.7(4) . . . . ?
C10 N7 C8 C9 2.9(3) . . . . ?
C6 N7 C8 C9 -171.4(3) . . . . ?
C7 N5 C8 N7 117.9(3) . . . . ?
C5 N5 C8 N7 -77.6(4) . . . . ?
C7 N5 C8 C9 6.6(3) . . . . ?
C5 N5 C8 C9 171.1(3) . . . . ?
C7 N6 C9 N8 -108.8(3) . . . . ?
C11 N6 C9 N8 72.6(4) . . . . ?
C7 N6 C9 C8 3.1(3) . . . . ?
C11 N6 C9 C8 -175.6(3) . . . . ?
C10 N8 C9 N6 117.4(3) . . . . ?
C12 N8 C9 N6 -82.9(4) . . . . ?
C10 N8 C9 C8 6.2(3) . . . . ?
C12 N8 C9 C8 166.0(3) . . . . ?
N7 C8 C9 N6 -125.3(3) . . . . ?
N5 C8 C9 N6 -5.5(3) . . . . ?
N7 C8 C9 N8 -5.2(3) . . . . ?
N5 C8 C9 N8 114.5(3) . . . . ?
Sr1 O5 C10 N8 164.7(3) 1_455 . . . ?
Sr1 O5 C10 N7 -17.6(7) 1_455 . . . ?
C12 N8 C10 O5 13.4(5) . . . . ?
C9 N8 C10 O5 173.5(3) . . . . ?
C12 N8 C10 N7 -164.7(3) . . . . ?
C9 N8 C10 N7 -4.7(4) . . . . ?
C6 N7 C10 O5 -2.9(5) . . . . ?
C8 N7 C10 O5 -177.2(3) . . . . ?
C6 N7 C10 N8 175.2(3) . . . . ?
C8 N7 C10 N8 0.9(4) . . . . ?
C13 N9 C11 N6 -108.5(3) . . . . ?
C14 N9 C11 N6 92.8(4) . . . . ?
C7 N6 C11 N9 101.4(4) . . . . ?
C9 N6 C11 N9 -80.1(4) . . . . ?
C16 N11 C12 N8 109.8(4) . . . . ?
C14 N11 C12 N8 -80.8(4) . . . . ?
C10 N8 C12 N11 -110.9(3) . . . . ?
C9 N8 C12 N11 91.3(4) . . . . ?
C11 N9 C13 O3 13.9(5) . . . . ?
C14 N9 C13 O3 174.7(3) . . . . ?
C11 N9 C13 N10 -165.5(3) . . . . ?
C14 N9 C13 N10 -4.8(4) . . . . ?
C15 N10 C13 O3 -173.6(3) . . . . ?
C17 N10 C13 O3 -9.1(5) . . . . ?
C15 N10 C13 N9 5.8(4) . . . . ?
C17 N10 C13 N9 170.3(3) . . . . ?
C13 N9 C14 N11 113.4(3) . . . . ?
C11 N9 C14 N11 -86.0(4) . . . . ?
C13 N9 C14 C15 2.0(3) . . . . ?
C11 N9 C14 C15 162.6(3) . . . . ?
C16 N11 C14 N9 -115.3(3) . . . . ?
C12 N11 C14 N9 74.2(4) . . . . ?
C16 N11 C14 C15 -3.2(4) . . . . ?
C12 N11 C14 C15 -173.8(3) . . . . ?
C13 N10 C15 N12 -116.6(3) . . . . ?
C17 N10 C15 N12 79.4(4) . . . . ?
C13 N10 C15 C14 -4.4(3) . . . . ?
C17 N10 C15 C14 -168.4(3) . . . . ?
C16 N12 C15 N10 109.3(3) . . . . ?
C18 N12 C15 N10 -68.9(4) . . . . ?
C16 N12 C15 C14 -2.5(4) . . . . ?
C18 N12 C15 C14 179.2(3) . . . . ?
N9 C14 C15 N10 1.3(3) . . . . ?
N11 C14 C15 N10 -118.1(3) . . . . ?
N9 C14 C15 N12 122.8(3) . . . . ?
N11 C14 C15 N12 3.3(3) . . . . ?
C12 N11 C16 O6 -5.8(6) . . . . ?
C14 N11 C16 O6 -176.2(3) . . . . ?
C12 N11 C16 N12 172.2(3) . . . . ?
C14 N11 C16 N12 1.8(4) . . . . ?
C18 N12 C16 O6 -3.1(6) . . . . ?
C15 N12 C16 O6 178.6(3) . . . . ?
C18 N12 C16 N11 178.9(3) . . . . ?
C15 N12 C16 N11 0.6(4) . . . . ?
C13 N10 C17 N3 105.9(3) . . . 2_655 ?
C15 N10 C17 N3 -91.4(4) . . . 2_655 ?
C16 N12 C18 N1 -97.7(4) . . . 2_655 ?
C15 N12 C18 N1 80.4(4) . . . 2_655 ?
O9 S1 C19 C20 -118.8(3) . . . . ?
O7 S1 C19 C20 123.1(3) . . . . ?
O8 S1 C19 C20 2.0(4) . . . . ?
O9 S1 C19 C22 61.2(3) . . . . ?
O7 S1 C19 C22 -56.9(3) . . . . ?
O8 S1 C19 C22 -178.0(3) . . . . ?
C22 C19 C20 C21 1.0(5) . . . . ?
S1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C23 179.4(3) . . . 2_756 ?
C19 C20 C21 C21 -0.5(6) . . . 2_756 ?
C20 C19 C22 C23 -0.9(5) . . . . ?
S1 C19 C22 C23 179.2(3) . . . . ?
C19 C22 C23 C21 0.2(6) . . . 2_756 ?
O12 S2 C24 C25 -106.2(5) . . . . ?
O11 S2 C24 C25 131.9(4) . . . . ?
O10 S2 C24 C25 15.2(4) . . . . ?
O12 S2 C24 C27 72.1(5) . . . . ?
O11 S2 C24 C27 -49.7(4) . . . . ?
O10 S2 C24 C27 -166.5(3) . . . . ?
C27 C24 C25 C26 1.6(5) . . . . ?
S2 C24 C25 C26 179.9(3) . . . . ?
C24 C25 C26 C28 179.4(3) . . . 2_666 ?
C24 C25 C26 C26 -1.0(6) . . . 2_666 ?
C25 C24 C27 C28 -1.6(6) . . . . ?
S2 C24 C27 C28 -179.9(3) . . . . ?
C24 C27 C28 C26 0.9(6) . . . 2_666 ?
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 0.500 257 83 ' '
2 0.500 0.000 0.000 91 16 ' '
3 0.500 0.000 0.500 44 18 ' '
