#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:03:14 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241727.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_7241727
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                110.391(5)
_cell_angle_beta                 107.230(5)
_cell_angle_gamma                101.991(5)
_cell_formula_units_Z            2
_cell_length_a                   10.770(5)
_cell_length_b                   14.128(5)
_cell_length_c                   15.073(5)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.66
_cell_volume                     1925.5(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10886
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    1.598
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       lump
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0630P)²+0.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4779
_reflns_number_total             6762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_database_code               7241727
_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   0.740
_shelx_estimated_absorpt_t_max   0.795
_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 0.87443(4) 0.55402(3) 0.32401(3) 0.02894(14) Uani 1 1 d . . . . .
O1 O 0.6136(3) 0.4884(2) 0.2317(2) 0.0371(8) Uani 1 1 d . . . . .
O2 O 0.8033(3) 0.7049(2) 0.4338(2) 0.0351(7) Uani 1 1 d . . . . .
O3 O 0.9625(3) 0.7047(3) 0.6676(2) 0.0402(8) Uani 1 1 d . . . . .
O4 O 0.1077(3) 0.5426(2) 0.3138(2) 0.0359(7) Uani 1 1 d . . . . .
O5 O 0.3246(3) 0.7859(3) 0.5297(3) 0.0421(8) Uani 1 1 d . . . . .
O6 O 0.4587(3) 0.7727(3) 0.7553(3) 0.0484(9) Uani 1 1 d . . . . .
O7 O 0.9505(4) 0.7175(2) 0.2932(3) 0.0526(10) Uani 1 1 d . . . . .
O8 O 0.8534(4) 0.7787(3) 0.1677(3) 0.0527(9) Uani 1 1 d . . . . .
O9 O 1.0978(3) 0.8602(2) 0.2801(3) 0.0413(8) Uani 1 1 d . . . . .
O10 O 0.5971(5) 0.2732(3) 0.9814(3) 0.0756(13) Uani 1 1 d . . . . .
O11 O 0.7737(4) 0.2218(4) 0.9292(4) 0.0855(15) Uani 1 1 d . . . . .
O12 O 0.5331(4) 0.1295(3) 0.8162(3) 0.0529(9) Uani 1 1 d . . . . .
O1W O 1.0780(3) 0.6634(3) 0.5078(3) 0.0466(9) Uani 1 1 d . . . . .
O2W O 0.8217(5) 0.5021(3) 0.4618(3) 0.0745(12) Uani 1 1 d . . . . .
O3W O 0.7974(4) 0.3466(3) 0.2532(3) 0.0545(10) Uani 1 1 d . . . . .
O4W O 0.8209(4) 0.4815(3) 0.1246(3) 0.0665(11) Uani 1 1 d . . . . .
O5W O 0.0125(5) 0.8664(3) 0.0764(3) 0.0798(13) Uani 1 1 d . . . . .
S1 S 0.95872(13) 0.80669(9) 0.26765(10) 0.0362(3) Uani 1 1 d . . . . .
S2 S 0.63245(15) 0.18678(10) 0.92189(10) 0.0466(3) Uani 1 1 d . . . . .
C1 C 0.4983(4) 0.4956(3) 0.2085(3) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.2585(4) 0.4480(3) 0.1392(3) 0.0277(9) Uani 1 1 d . . . . .
H2 H 0.206446 0.415236 0.064098 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3256(4) 0.5714(3) 0.1844(3) 0.0253(9) Uani 1 1 d . . . . .
H3 H 0.296893 0.597396 0.131902 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1780(4) 0.5314(3) 0.2632(3) 0.0272(10) Uani 1 1 d . . . . .
C5 C 0.5793(4) 0.6927(3) 0.2641(3) 0.0300(10) Uani 1 1 d . . . . .
H5A H 0.546809 0.732721 0.227120 0.036 Uiso 1 1 calc R U . . .
H5B H 0.660367 0.681532 0.253008 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2961(4) 0.7242(3) 0.3194(4) 0.0327(10) Uani 1 1 d . . . . .
H6A H 0.217447 0.729312 0.337180 0.039 Uiso 1 1 calc R U . . .
H6B H 0.297318 0.757391 0.273011 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7307(4) 0.7597(3) 0.4482(3) 0.0261(9) Uani 1 1 d . . . . .
C8 C 0.5560(4) 0.8328(3) 0.4146(3) 0.0294(10) Uani 1 1 d . . . . .
H8 H 0.553315 0.882823 0.383157 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6503(4) 0.8914(3) 0.5317(3) 0.0263(9) Uani 1 1 d . . . . .
H9 H 0.695831 0.968339 0.554318 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4244(5) 0.8112(3) 0.5090(4) 0.0300(10) Uani 1 1 d . . . . .
C11 C 0.8717(4) 0.8723(3) 0.6331(3) 0.0299(10) Uani 1 1 d . . . . .
H11A H 0.902760 0.950148 0.669714 0.036 Uiso 1 1 calc R U . . .
H11B H 0.944824 0.853715 0.613937 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5926(5) 0.9181(3) 0.6889(3) 0.0322(10) Uani 1 1 d . . . . .
H12A H 0.510517 0.923254 0.701552 0.039 Uiso 1 1 calc R U . . .
H12B H 0.658791 0.990697 0.720352 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9014(4) 0.7500(3) 0.7165(3) 0.0281(10) Uani 1 1 d . . . . .
C14 C 0.7984(4) 0.8740(3) 0.7801(3) 0.0291(10) Uani 1 1 d . . . . .
H14 H 0.853645 0.950326 0.824618 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8123(4) 0.8066(3) 0.8412(3) 0.0285(10) Uani 1 1 d . . . . .
H15 H 0.870616 0.852242 0.914701 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5813(5) 0.7934(3) 0.7722(3) 0.0307(10) Uani 1 1 d . . . . .
C17 C 0.9311(4) 0.6671(3) 0.8356(3) 0.0277(10) Uani 1 1 d . . . . .
H17A H 0.973749 0.706608 0.910372 0.033 Uiso 1 1 calc R U . . .
H17B H 1.003582 0.653960 0.812504 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6325(5) 0.6977(3) 0.8784(3) 0.0315(10) Uani 1 1 d . . . . .
H18A H 0.543565 0.699803 0.879646 0.038 Uiso 1 1 calc R U . . .
H18B H 0.700276 0.732609 0.949385 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0122(4) 0.9556(3) 0.4661(3) 0.0275(10) Uani 1 1 d . . . . .
C20 C 0.9221(4) 0.9043(3) 0.3587(3) 0.0286(10) Uani 1 1 d . . . . .
C21 C 0.8149(5) 0.9370(3) 0.3208(4) 0.0340(11) Uani 1 1 d . . . . .
H21 H 0.756897 0.901947 0.250883 0.041 Uiso 1 1 calc R U . . .
C22 C 0.7933(5) 1.0241(4) 0.3886(4) 0.0379(11) Uani 1 1 d . . . . .
H22 H 0.720786 1.046232 0.362825 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8778(5) 1.0761(4) 0.4915(4) 0.0341(11) Uani 1 1 d . . . . .
H23 H 0.862322 1.133782 0.534532 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7439(6) 0.0005(5) 1.0601(4) 0.0566(15) Uani 1 1 d . . . . .
H24 H 0.825459 -0.011574 1.086849 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7441(6) 0.0750(5) 1.0183(4) 0.0567(15) Uani 1 1 d . . . . .
H25 H 0.826278 0.112319 1.018447 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6264(5) 0.0936(4) 0.9778(4) 0.0411(12) Uani 1 1 d . . . . .
C27 C 0.4985(5) 0.0371(4) 0.9776(4) 0.0386(11) Uani 1 1 d . . . . .
C28 C 0.3737(5) 0.0537(4) 0.9383(4) 0.0476(13) Uani 1 1 d . . . . .
H28 H 0.371966 0.103130 0.910629 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3769(3) 0.4134(3) 0.1671(3) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.4722(3) 0.5889(3) 0.2212(3) 0.0276(8) Uani 1 1 d . . . . .
N3 N 0.1683(3) 0.4352(3) 0.1922(3) 0.0281(8) Uani 1 1 d . . . . .
N4 N 0.2767(3) 0.6121(3) 0.2657(3) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.6196(4) 0.7567(3) 0.3736(3) 0.0289(8) Uani 1 1 d . . . . .
N6 N 0.7496(3) 0.8361(3) 0.5402(3) 0.0281(8) Uani 1 1 d . . . . .
N7 N 0.4218(3) 0.7842(3) 0.4127(3) 0.0315(9) Uani 1 1 d . . . . .
N8 N 0.5555(4) 0.8731(3) 0.5797(3) 0.0294(8) Uani 1 1 d . . . . .
N9 N 0.8507(4) 0.8269(3) 0.7026(3) 0.0308(8) Uani 1 1 d . . . . .
N10 N 0.8758(4) 0.7332(3) 0.7941(3) 0.0283(8) Uani 1 1 d . . . . .
N11 N 0.6526(4) 0.8571(3) 0.7396(3) 0.0324(9) Uani 1 1 d . . . . .
N12 N 0.6707(4) 0.7572(3) 0.8250(3) 0.0315(8) 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'
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
O1 Sr1 O7 102.36(11) . . ?
O1 Sr1 O3W 75.25(10) . . ?
O7 Sr1 O3W 147.50(12) . . ?
O1 Sr1 O4 147.32(10) . 1_655 ?
O7 Sr1 O4 80.73(11) . 1_655 ?
O3W Sr1 O4 84.92(10) . 1_655 ?
O1 Sr1 O2W 84.26(13) . . ?
O7 Sr1 O2W 140.77(12) . . ?
O3W Sr1 O2W 71.72(13) . . ?
O4 Sr1 O2W 114.10(12) 1_655 . ?
O1 Sr1 O2 76.01(10) . . ?
O7 Sr1 O2 72.04(10) . . ?
O3W Sr1 O2 135.53(10) . . ?
O4 Sr1 O2 134.03(9) 1_655 . ?
O2W Sr1 O2 72.28(11) . . ?
O1 Sr1 O1W 142.61(10) . . ?
O7 Sr1 O1W 86.43(12) . . ?
O3W Sr1 O1W 115.52(11) . . ?
O4 Sr1 O1W 69.59(10) 1_655 . ?
O2W Sr1 O1W 67.60(13) . . ?
O2 Sr1 O1W 72.35(10) . . ?
O1 Sr1 O4W 74.05(11) . . ?
O7 Sr1 O4W 73.43(12) . . ?
O3W Sr1 O4W 74.84(12) . . ?
O4 Sr1 O4W 75.84(12) 1_655 . ?
O2W Sr1 O4W 143.78(13) . . ?
O2 Sr1 O4W 127.36(12) . . ?
O1W Sr1 O4W 142.31(11) . . ?
C1 O1 Sr1 156.5(3) . . ?
C7 O2 Sr1 155.3(3) . . ?
C4 O4 Sr1 148.6(3) . 1_455 ?
S1 O7 Sr1 166.2(2) . . ?
O7 S1 O8 112.8(2) . . ?
O7 S1 O9 112.3(2) . . ?
O8 S1 O9 113.1(2) . . ?
O7 S1 C20 107.1(2) . . ?
O8 S1 C20 105.2(2) . . ?
O9 S1 C20 105.65(19) . . ?
O12 S2 O10 111.7(2) . . ?
O12 S2 O11 111.8(3) . . ?
O10 S2 O11 112.9(3) . . ?
O12 S2 C26 107.3(2) . . ?
O10 S2 C26 106.9(2) . . ?
O11 S2 C26 105.7(2) . . ?
O1 C1 N1 125.8(4) . . ?
O1 C1 N2 125.1(4) . . ?
N1 C1 N2 109.2(3) . . ?
N3 C2 N1 114.6(3) . . ?
N3 C2 C3 103.2(3) . . ?
N1 C2 C3 103.4(3) . . ?
N2 C3 N4 114.5(3) . . ?
N2 C3 C2 103.1(3) . . ?
N4 C3 C2 103.5(3) . . ?
O4 C4 N3 125.1(4) . . ?
O4 C4 N4 126.3(4) . . ?
N3 C4 N4 108.5(3) . . ?
N2 C5 N5 114.0(3) . . ?
N4 C6 N7 114.2(3) . . ?
O2 C7 N6 126.1(4) . . ?
O2 C7 N5 125.6(4) . . ?
N6 C7 N5 108.2(3) . . ?
N5 C8 N7 114.6(3) . . ?
N5 C8 C9 103.1(3) . . ?
N7 C8 C9 102.8(3) . . ?
N8 C9 N6 115.0(3) . . ?
N8 C9 C8 103.5(3) . . ?
N6 C9 C8 102.6(3) . . ?
O5 C10 N8 125.0(4) . . ?
O5 C10 N7 125.9(4) . . ?
N8 C10 N7 109.1(4) . . ?
N6 C11 N9 114.1(3) . . ?
N8 C12 N11 114.6(3) . . ?
O3 C13 N9 125.2(4) . . ?
O3 C13 N10 125.8(4) . . ?
N9 C13 N10 109.0(3) . . ?
N11 C14 N9 114.9(4) . . ?
N11 C14 C15 104.3(3) . . ?
N9 C14 C15 102.9(3) . . ?
N12 C15 N10 115.6(3) . . ?
N12 C15 C14 103.0(3) . . ?
N10 C15 C14 104.1(3) . . ?
O6 C16 N12 126.5(4) . . ?
O6 C16 N11 125.2(4) . . ?
N12 C16 N11 108.3(4) . . ?
N10 C17 N3 115.1(3) . 2_666 ?
N12 C18 N1 113.9(3) . 2_666 ?
C23 C19 C20 123.5(4) 2_776 . ?
C23 C19 C19 118.8(5) 2_776 2_776 ?
C20 C19 C19 117.7(5) . 2_776 ?
C21 C20 C19 121.5(4) . . ?
C21 C20 S1 117.6(4) . . ?
C19 C20 S1 120.4(3) . . ?
C20 C21 C22 119.7(4) . . ?
C23 C22 C21 120.7(4) . . ?
C22 C23 C19 121.5(4) . 2_776 ?
C28 C24 C25 120.6(5) 2_657 . ?
C26 C25 C24 121.0(5) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 S2 118.8(4) . . ?
C27 C26 S2 120.9(4) . . ?
C28 C27 C27 119.2(6) . 2_657 ?
C28 C27 C26 123.1(4) . . ?
C27 C27 C26 117.7(5) 2_657 . ?
C24 C28 C27 121.3(5) 2_657 . ?
C1 N1 C18 121.8(3) . 2_666 ?
C1 N1 C2 111.5(3) . . ?
C18 N1 C2 122.8(3) 2_666 . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C5 123.7(3) . . ?
C3 N2 C5 124.1(3) . . ?
C4 N3 C17 124.0(3) . 2_666 ?
C4 N3 C2 112.5(3) . . ?
C17 N3 C2 123.2(3) 2_666 . ?
C4 N4 C6 122.5(3) . . ?
C4 N4 C3 111.6(3) . . ?
C6 N4 C3 123.3(3) . . ?
C7 N5 C8 112.7(3) . . ?
C7 N5 C5 123.1(3) . . ?
C8 N5 C5 123.8(4) . . ?
C7 N6 C11 122.4(3) . . ?
C7 N6 C9 113.2(3) . . ?
C11 N6 C9 123.3(3) . . ?
C10 N7 C6 123.4(4) . . ?
C10 N7 C8 112.3(3) . . ?
C6 N7 C8 124.0(3) . . ?
C10 N8 C12 123.2(4) . . ?
C10 N8 C9 112.2(4) . . ?
C12 N8 C9 124.6(4) . . ?
C13 N9 C11 123.8(3) . . ?
C13 N9 C14 112.2(3) . . ?
C11 N9 C14 122.9(3) . . ?
C13 N10 C17 122.4(3) . . ?
C13 N10 C15 111.6(3) . . ?
C17 N10 C15 124.8(3) . . ?
C16 N11 C14 111.6(3) . . ?
C16 N11 C12 123.4(4) . . ?
C14 N11 C12 123.8(3) . . ?
C16 N12 C18 122.3(4) . . ?
C16 N12 C15 112.4(3) . . ?
C18 N12 C15 123.8(4) . . ?
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 O1 2.528(3) . ?
Sr1 O7 2.531(3) . ?
Sr1 O3W 2.589(3) . ?
Sr1 O4 2.596(3) 1_655 ?
Sr1 O2W 2.600(4) . ?
Sr1 O2 2.615(3) . ?
Sr1 O1W 2.623(4) . ?
Sr1 O4W 2.645(4) . ?
O1 C1 1.222(5) . ?
O2 C7 1.223(5) . ?
O3 C13 1.232(5) . ?
O4 C4 1.220(5) . ?
O5 C10 1.223(5) . ?
O6 C16 1.217(5) . ?
O7 S1 1.434(3) . ?
O8 S1 1.449(4) . ?
O9 S1 1.454(3) . ?
O10 S2 1.440(4) . ?
O11 S2 1.456(4) . ?
O12 S2 1.439(4) . ?
S1 C20 1.780(4) . ?
S2 C26 1.794(5) . ?
C1 N1 1.353(5) . ?
C1 N2 1.365(5) . ?
C2 N3 1.450(5) . ?
C2 N1 1.459(5) . ?
C2 C3 1.544(6) . ?
C3 N2 1.444(5) . ?
C3 N4 1.458(5) . ?
C4 N3 1.366(5) . ?
C4 N4 1.368(5) . ?
C5 N2 1.446(5) . ?
C5 N5 1.450(5) . ?
C6 N4 1.441(5) . ?
C6 N7 1.446(5) . ?
C7 N6 1.351(5) . ?
C7 N5 1.359(5) . ?
C8 N5 1.448(5) . ?
C8 N7 1.452(5) . ?
C8 C9 1.549(6) . ?
C9 N8 1.446(5) . ?
C9 N6 1.451(5) . ?
C10 N8 1.357(6) . ?
C10 N7 1.357(5) . ?
C11 N6 1.444(5) . ?
C11 N9 1.452(5) . ?
C12 N8 1.431(5) . ?
C12 N11 1.464(5) . ?
C13 N9 1.362(5) . ?
C13 N10 1.363(5) . ?
C14 N11 1.439(5) . ?
C14 N9 1.458(5) . ?
C14 C15 1.538(6) . ?
C15 N12 1.446(5) . ?
C15 N10 1.454(5) . ?
C16 N12 1.363(5) . ?
C16 N11 1.374(5) . ?
C17 N10 1.427(5) . ?
C17 N3 1.443(5) 2_666 ?
C18 N12 1.431(5) . ?
C18 N1 1.444(5) 2_666 ?
C19 C23 1.409(6) 2_776 ?
C19 C20 1.430(6) . ?
C19 C19 1.446(8) 2_776 ?
C20 C21 1.374(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.366(6) . ?
C24 C28 1.349(7) 2_657 ?
C24 C25 1.401(7) . ?
C25 C26 1.356(7) . ?
C26 C27 1.440(7) . ?
C27 C28 1.404(7) . ?
C27 C27 1.432(9) 2_657 ?
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 O8 -46.8(9) . . . . ?
Sr1 O7 S1 O9 -176.0(8) . . . . ?
Sr1 O7 S1 C20 68.4(9) . . . . ?
Sr1 O1 C1 N1 -158.9(5) . . . . ?
Sr1 O1 C1 N2 20.5(10) . . . . ?
N3 C2 C3 N2 125.9(3) . . . . ?
N1 C2 C3 N2 6.2(4) . . . . ?
N3 C2 C3 N4 6.3(4) . . . . ?
N1 C2 C3 N4 -113.4(3) . . . . ?
Sr1 O4 C4 N3 -80.3(7) 1_455 . . . ?
Sr1 O4 C4 N4 98.1(6) 1_455 . . . ?
Sr1 O2 C7 N6 176.5(4) . . . . ?
Sr1 O2 C7 N5 -6.1(9) . . . . ?
N5 C8 C9 N8 -122.5(3) . . . . ?
N7 C8 C9 N8 -3.1(4) . . . . ?
N5 C8 C9 N6 -2.5(4) . . . . ?
N7 C8 C9 N6 116.9(3) . . . . ?
N11 C14 C15 N12 1.5(4) . . . . ?
N9 C14 C15 N12 -118.7(3) . . . . ?
N11 C14 C15 N10 122.6(3) . . . . ?
N9 C14 C15 N10 2.3(4) . . . . ?
C23 C19 C20 C21 179.2(4) 2_776 . . . ?
C19 C19 C20 C21 -0.6(7) 2_776 . . . ?
C23 C19 C20 S1 -8.6(6) 2_776 . . . ?
C19 C19 C20 S1 171.6(4) 2_776 . . . ?
O7 S1 C20 C21 -123.5(4) . . . . ?
O8 S1 C20 C21 -3.3(4) . . . . ?
O9 S1 C20 C21 116.5(3) . . . . ?
O7 S1 C20 C19 64.0(4) . . . . ?
O8 S1 C20 C19 -175.8(3) . . . . ?
O9 S1 C20 C19 -56.0(4) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
S1 C20 C21 C22 -171.7(3) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C21 C22 C23 C19 -0.7(7) . . . 2_776 ?
C28 C24 C25 C26 -0.6(9) 2_657 . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C24 C25 C26 S2 -178.0(4) . . . . ?
O12 S2 C26 C25 122.0(5) . . . . ?
O10 S2 C26 C25 -118.0(5) . . . . ?
O11 S2 C26 C25 2.5(5) . . . . ?
O12 S2 C26 C27 -56.4(4) . . . . ?
O10 S2 C26 C27 63.5(5) . . . . ?
O11 S2 C26 C27 -175.9(4) . . . . ?
C25 C26 C27 C28 179.0(5) . . . . ?
S2 C26 C27 C28 -2.6(7) . . . . ?
C25 C26 C27 C27 0.7(8) . . . 2_657 ?
S2 C26 C27 C27 179.1(5) . . . 2_657 ?
C27 C27 C28 C24 -1.5(9) 2_657 . . 2_657 ?
C26 C27 C28 C24 -179.7(5) . . . 2_657 ?
O1 C1 N1 C18 -15.9(7) . . . 2_666 ?
N2 C1 N1 C18 164.6(4) . . . 2_666 ?
O1 C1 N1 C2 -174.1(4) . . . . ?
N2 C1 N1 C2 6.3(5) . . . . ?
N3 C2 N1 C1 -119.4(4) . . . . ?
C3 C2 N1 C1 -7.8(4) . . . . ?
N3 C2 N1 C18 82.6(5) . . . 2_666 ?
C3 C2 N1 C18 -165.8(3) . . . 2_666 ?
O1 C1 N2 C3 178.6(4) . . . . ?
N1 C1 N2 C3 -1.8(5) . . . . ?
O1 C1 N2 C5 0.2(6) . . . . ?
N1 C1 N2 C5 179.8(4) . . . . ?
N4 C3 N2 C1 108.7(4) . . . . ?
C2 C3 N2 C1 -3.0(4) . . . . ?
N4 C3 N2 C5 -72.9(5) . . . . ?
C2 C3 N2 C5 175.4(4) . . . . ?
N5 C5 N2 C1 -96.5(4) . . . . ?
N5 C5 N2 C3 85.3(5) . . . . ?
O4 C4 N3 C17 2.4(7) . . . 2_666 ?
N4 C4 N3 C17 -176.2(4) . . . 2_666 ?
O4 C4 N3 C2 176.0(4) . . . . ?
N4 C4 N3 C2 -2.6(5) . . . . ?
N1 C2 N3 C4 109.1(4) . . . . ?
C3 C2 N3 C4 -2.6(4) . . . . ?
N1 C2 N3 C17 -77.3(5) . . . 2_666 ?
C3 C2 N3 C17 171.1(4) . . . 2_666 ?
O4 C4 N4 C6 -9.3(7) . . . . ?
N3 C4 N4 C6 169.3(4) . . . . ?
O4 C4 N4 C3 -171.4(4) . . . . ?
N3 C4 N4 C3 7.2(5) . . . . ?
N7 C6 N4 C4 108.7(4) . . . . ?
N7 C6 N4 C3 -91.3(5) . . . . ?
N2 C3 N4 C4 -119.9(4) . . . . ?
C2 C3 N4 C4 -8.4(4) . . . . ?
N2 C3 N4 C6 78.1(5) . . . . ?
C2 C3 N4 C6 -170.4(4) . . . . ?
O2 C7 N5 C8 -178.8(4) . . . . ?
N6 C7 N5 C8 -1.0(5) . . . . ?
O2 C7 N5 C5 -5.2(6) . . . . ?
N6 C7 N5 C5 172.6(3) . . . . ?
N7 C8 N5 C7 -108.7(4) . . . . ?
C9 C8 N5 C7 2.3(4) . . . . ?
N7 C8 N5 C5 77.7(5) . . . . ?
C9 C8 N5 C5 -171.3(3) . . . . ?
N2 C5 N5 C7 96.2(5) . . . . ?
N2 C5 N5 C8 -90.9(5) . . . . ?
O2 C7 N6 C11 8.1(6) . . . . ?
N5 C7 N6 C11 -169.7(3) . . . . ?
O2 C7 N6 C9 176.9(4) . . . . ?
N5 C7 N6 C9 -0.9(4) . . . . ?
N9 C11 N6 C7 -101.7(4) . . . . ?
N9 C11 N6 C9 90.6(5) . . . . ?
N8 C9 N6 C7 113.8(4) . . . . ?
C8 C9 N6 C7 2.2(4) . . . . ?
N8 C9 N6 C11 -77.4(5) . . . . ?
C8 C9 N6 C11 170.9(3) . . . . ?
O5 C10 N7 C6 2.7(7) . . . . ?
N8 C10 N7 C6 -175.9(3) . . . . ?
O5 C10 N7 C8 176.1(4) . . . . ?
N8 C10 N7 C8 -2.5(5) . . . . ?
N4 C6 N7 C10 -102.1(4) . . . . ?
N4 C6 N7 C8 85.2(5) . . . . ?
N5 C8 N7 C10 114.6(4) . . . . ?
C9 C8 N7 C10 3.5(4) . . . . ?
N5 C8 N7 C6 -72.0(5) . . . . ?
C9 C8 N7 C6 176.9(3) . . . . ?
O5 C10 N8 C12 -0.9(6) . . . . ?
N7 C10 N8 C12 177.8(3) . . . . ?
O5 C10 N8 C9 -178.4(4) . . . . ?
N7 C10 N8 C9 0.2(5) . . . . ?
N11 C12 N8 C10 98.3(5) . . . . ?
N11 C12 N8 C9 -84.5(5) . . . . ?
N6 C9 N8 C10 -109.2(4) . . . . ?
C8 C9 N8 C10 1.9(4) . . . . ?
N6 C9 N8 C12 73.3(5) . . . . ?
C8 C9 N8 C12 -175.6(3) . . . . ?
O3 C13 N9 C11 -5.1(7) . . . . ?
N10 C13 N9 C11 173.8(4) . . . . ?
O3 C13 N9 C14 -173.3(4) . . . . ?
N10 C13 N9 C14 5.6(5) . . . . ?
N6 C11 N9 C13 106.9(5) . . . . ?
N6 C11 N9 C14 -86.2(5) . . . . ?
N11 C14 N9 C13 -117.5(4) . . . . ?
C15 C14 N9 C13 -4.9(5) . . . . ?
N11 C14 N9 C11 74.2(5) . . . . ?
C15 C14 N9 C11 -173.2(4) . . . . ?
O3 C13 N10 C17 6.8(7) . . . . ?
N9 C13 N10 C17 -172.1(4) . . . . ?
O3 C13 N10 C15 175.0(4) . . . . ?
N9 C13 N10 C15 -3.9(5) . . . . ?
N3 C17 N10 C13 -107.7(4) 2_666 . . . ?
N3 C17 N10 C15 85.6(5) 2_666 . . . ?
N12 C15 N10 C13 113.0(4) . . . . ?
C14 C15 N10 C13 0.8(4) . . . . ?
N12 C15 N10 C17 -79.1(5) . . . . ?
C14 C15 N10 C17 168.7(4) . . . . ?
O6 C16 N11 C14 174.6(4) . . . . ?
N12 C16 N11 C14 -6.0(5) . . . . ?
O6 C16 N11 C12 6.7(7) . . . . ?
N12 C16 N11 C12 -173.9(4) . . . . ?
N9 C14 N11 C16 114.4(4) . . . . ?
C15 C14 N11 C16 2.6(4) . . . . ?
N9 C14 N11 C12 -77.8(5) . . . . ?
C15 C14 N11 C12 170.5(4) . . . . ?
N8 C12 N11 C16 -104.7(5) . . . . ?
N8 C12 N11 C14 88.9(5) . . . . ?
O6 C16 N12 C18 -7.2(7) . . . . ?
N11 C16 N12 C18 173.5(4) . . . . ?
O6 C16 N12 C15 -173.5(4) . . . . ?
N11 C16 N12 C15 7.2(5) . . . . ?
N1 C18 N12 C16 111.9(4) 2_666 . . . ?
N1 C18 N12 C15 -83.4(5) 2_666 . . . ?
N10 C15 N12 C16 -118.1(4) . . . . ?
C14 C15 N12 C16 -5.3(4) . . . . ?
N10 C15 N12 C18 75.8(5) . . . . ?
C14 C15 N12 C18 -171.4(4) . . . . ?
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 42 16 ' '
2 0.229 0.847 0.736 6 0 ' '
3 0.500 0.500 0.500 97 37 ' '
4 0.500 0.500 1.000 41 19 ' '
5 0.771 0.153 0.264 7 0 ' '
