#------------------------------------------------------------------------------
#$Date: 2023-09-27 05:10:08 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570005
loop_
_publ_author_name
'Mitchell, Travis B.'
'Zhang, Xiaotong'
'Jerozal, Ronald T.'
'Chen, Yu Sheng'
'Wang, SuYin'
'Benedict, Jason B.'
_publ_section_title
;
 Development of a scalar-based geometric parameterization approach for the
 crystal structure landscape of dithienylethene-based crystalline solids.
;
_journal_coeditor_code           YC5044
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523008060
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety
'C48 H34 N2 O4 S2 Zn, 2(H2 O), [+ solvents]0.167[]'
_chemical_formula_sum            'C48 H38 N2 O6 S2 Zn'
_chemical_formula_weight         868.29
_space_group_crystal_system      hexagonal
_space_group_IT_number           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2022-04-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.4656(4)
_cell_length_b                   15.4656(4)
_cell_length_c                   45.0635(14)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.36
_cell_volume                     9334.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0847
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            222145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         1.586
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2117 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.9078.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_description       prism
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.269(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0522
_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)+(0.0507P)²+1.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7354
_reflns_number_total             9557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yc5044.cif
_cod_data_source_block           dte-18
_cod_original_cell_volume        9334.5(5)
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_database_code               1570005
_shelx_shelxl_version_number     2019/2
_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_max   0.943
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.731(16)
 0.269(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(O3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(1)
5.a Free rotating group:
 O3(H3A,H3B), O3A(H3AA,H3AB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'
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
Zn1 Zn 0.000000 0.500000 0.42152(2) 0.04430(12) Uani 1 2 d S T P . .
S1 S -0.49377(6) 0.34309(6) 0.35923(2) 0.04981(18) Uani 1 1 d . . . . .
O1 O -0.04873(18) 0.38720(14) 0.44827(5) 0.0582(5) Uani 1 1 d . . . . .
O2 O -0.0662(2) 0.29957(17) 0.40738(6) 0.0773(8) Uani 1 1 d . . . . .
N1 N -0.11835(19) 0.47507(17) 0.39669(5) 0.0467(6) Uani 1 1 d . . . . .
C1 C -0.4884(2) 0.4635(2) 0.27998(6) 0.0473(6) Uani 1 1 d . . . . .
C2 C -0.4704(2) 0.4196(2) 0.25269(6) 0.0477(7) Uani 1 1 d . . . . .
C3 C -0.5203(2) 0.3174(2) 0.24921(6) 0.0490(7) Uani 1 1 d . . . . .
H3 H -0.568683 0.275975 0.263448 0.059 Uiso 1 1 calc R U . . .
C4 C -0.5005(3) 0.2751(3) 0.22526(6) 0.0610(8) Uani 1 1 d . . . . .
H4 H -0.536430 0.204723 0.222687 0.073 Uiso 1 1 calc R U . . .
C5 C -0.4279(3) 0.3353(3) 0.20479(8) 0.0648(9) Uani 1 1 d . . . . .
H5 H -0.412846 0.305765 0.188602 0.078 Uiso 1 1 calc R U . . .
C6 C -0.3788(3) 0.4355(3) 0.20781(8) 0.0680(10) Uani 1 1 d . . . . .
H6 H -0.330349 0.476556 0.193527 0.082 Uiso 1 1 calc R U . . .
C7 C -0.3995(2) 0.4787(3) 0.23206(7) 0.0584(8) Uani 1 1 d . . . . .
H7 H -0.364363 0.549212 0.234341 0.070 Uiso 1 1 calc R U . . .
C8 C -0.4726(2) 0.4251(2) 0.30859(6) 0.0467(7) Uani 1 1 d . . . . .
C9 C -0.3754(2) 0.4551(2) 0.31899(6) 0.0413(6) Uani 1 1 d . . . . .
H9 H -0.316802 0.497333 0.307971 0.050 Uiso 1 1 calc R U . . .
C10 C -0.3733(2) 0.4179(2) 0.34641(6) 0.0450(6) Uani 1 1 d . . . . .
C11 C -0.5451(2) 0.3631(2) 0.32797(7) 0.0521(7) Uani 1 1 d . . . . .
C12 C -0.6569(3) 0.3122(3) 0.32495(9) 0.0658(10) Uani 1 1 d . . . . .
H12A H -0.685942 0.240441 0.328453 0.099 Uiso 1 1 calc R U . . .
H12B H -0.674123 0.323138 0.304909 0.099 Uiso 1 1 calc R U . . .
H12C H -0.683416 0.339988 0.339537 0.099 Uiso 1 1 calc R U . . .
C13 C -0.2862(2) 0.4369(2) 0.36332(6) 0.0428(6) Uani 1 1 d . . . . .
C14 C -0.1905(2) 0.5094(2) 0.35477(6) 0.0508(7) Uani 1 1 d . . . . .
H14 H -0.180855 0.546818 0.337136 0.061 Uiso 1 1 calc R U . . .
C15 C -0.1107(2) 0.5265(2) 0.37182(6) 0.0523(8) Uani 1 1 d . . . . .
H15 H -0.046249 0.577477 0.365818 0.063 Uiso 1 1 calc R U . . .
C16 C -0.2099(2) 0.4042(2) 0.40520(6) 0.0494(7) Uani 1 1 d . . . . .
H16 H -0.216949 0.366753 0.422635 0.059 Uiso 1 1 calc R U . . .
C17 C -0.2939(2) 0.3845(2) 0.38938(6) 0.0460(7) Uani 1 1 d . . . . .
H17 H -0.357737 0.334681 0.396226 0.055 Uiso 1 1 calc R U . . .
C18 C -0.1176(2) 0.2144(2) 0.45409(9) 0.0594(9) Uani 1 1 d . . . . .
C19 C -0.1554(3) 0.1215(3) 0.44154(10) 0.0708(10) Uani 1 1 d . . . . .
H19 H -0.151578 0.114637 0.420705 0.085 Uiso 1 1 calc R U . . .
C20 C -0.1994(3) 0.0375(3) 0.45973(10) 0.0733(11) Uani 1 1 d . . . . .
H20 H -0.226962 -0.026818 0.450998 0.088 Uiso 1 1 calc R U . . .
C21 C -0.2040(3) 0.0454(2) 0.49032(9) 0.0612(9) Uani 1 1 d . . . . .
C22 C -0.1669(3) 0.1391(2) 0.50204(10) 0.0792(12) Uani 1 1 d . . . . .
H22 H -0.170445 0.146611 0.522858 0.095 Uiso 1 1 calc R U . . .
C23 C -0.1246(3) 0.2228(2) 0.48412(9) 0.0741(11) Uani 1 1 d . . . . .
H23 H -0.100016 0.286973 0.492732 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0740(2) 0.3061(2) 0.43498(9) 0.0607(9) Uani 1 1 d . . . . .
O3 O -0.0874(11) 0.7208(9) 0.3140(2) 0.098(3) Uani 0.63(2) 1 d G U P A 1
H3A H -0.056037 0.776391 0.323977 0.147 Uiso 0.63(2) 1 d G U P A 1
H3B H -0.069755 0.738130 0.295704 0.147 Uiso 0.63(2) 1 d G U P A 1
O3A O -0.1463(15) 0.6767(12) 0.3016(3) 0.079(5) Uani 0.37(2) 1 d G U P A 2
H3AA H -0.115899 0.655153 0.290133 0.119 Uiso 0.37(2) 1 d G U P A 2
H3AB H -0.147414 0.726722 0.293203 0.119 Uiso 0.37(2) 1 d G U P A 2
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 103.00(13) 4_565 . ?
O1 Zn1 N1 105.46(10) . . ?
O1 Zn1 N1 105.46(10) 4_565 4_565 ?
O1 Zn1 N1 115.21(10) 4_565 . ?
O1 Zn1 N1 115.21(10) . 4_565 ?
N1 Zn1 N1 112.41(13) . 4_565 ?
C11 S1 C10 92.60(15) . . ?
C24 O1 Zn1 112.8(2) . . ?
C15 N1 Zn1 123.2(2) . . ?
C16 N1 Zn1 119.04(19) . . ?
C16 N1 C15 117.7(3) . . ?
C1 C1 C2 124.66(16) 4_465 . ?
C1 C1 C8 120.01(15) 4_465 . ?
C8 C1 C2 115.2(2) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C1 121.4(3) . . ?
C7 C2 C3 119.2(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C1 121.0(3) . . ?
C11 C8 C1 126.4(3) . . ?
C11 C8 C9 112.5(3) . . ?
C8 C9 H9 123.0 . . ?
C10 C9 C8 113.9(3) . . ?
C10 C9 H9 123.0 . . ?
C9 C10 S1 109.8(2) . . ?
C9 C10 C13 127.3(3) . . ?
C13 C10 S1 122.9(2) . . ?
C8 C11 S1 111.1(2) . . ?
C8 C11 C12 129.3(3) . . ?
C12 C11 S1 119.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 121.7(3) . . ?
C14 C13 C17 116.6(3) . . ?
C17 C13 C10 121.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 123.5(3) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N1 C16 H16 119.1 . . ?
N1 C16 C17 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C13 C17 H17 119.7 . . ?
C16 C17 C13 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C24 120.5(3) . . ?
C23 C18 C19 119.7(3) . . ?
C23 C18 C24 119.8(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C21 121.1(4) . 7_556 ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C21 121.3(4) . 7_556 ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O1 C24 C18 115.9(3) . . ?
O2 C24 O1 123.6(3) . . ?
O2 C24 C18 120.4(3) . . ?
H3A O3 H3B 104.5 . . ?
H3AA O3A H3AB 109.6 . . ?
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
Zn1 O1 1.9364(19) 4_565 ?
Zn1 O1 1.9364(19) . ?
Zn1 N1 2.011(3) . ?
Zn1 N1 2.011(3) 4_565 ?
S1 C10 1.728(3) . ?
S1 C11 1.719(3) . ?
O1 C24 1.262(4) . ?
O2 C24 1.259(4) . ?
N1 C15 1.345(4) . ?
N1 C16 1.342(4) . ?
C1 C1 1.345(6) 4_465 ?
C1 C2 1.496(4) . ?
C1 C8 1.490(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.349(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(4) . ?
C8 C11 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(4) . ?
C10 C13 1.445(4) . ?
C11 C12 1.506(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(4) . ?
C13 C17 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(5) . ?
C18 C23 1.369(5) . ?
C18 C24 1.501(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 C21 1.497(6) 7_556 ?
C21 C22 1.370(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9500 . ?
O3 H3A 0.8706 . ?
O3 H3B 0.8693 . ?
O3A H3AA 0.8701 . ?
O3A H3AB 0.8699 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3AA O2 0.87 1.70 2.534(10) 160.8 12_565 yes
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
Zn1 O1 C24 O2 1.6(5) . . . . ?
Zn1 O1 C24 C18 -177.0(2) . . . . ?
Zn1 N1 C15 C14 179.4(2) . . . . ?
Zn1 N1 C16 C17 179.2(2) . . . . ?
S1 C10 C13 C14 -169.6(2) . . . . ?
S1 C10 C13 C17 9.3(4) . . . . ?
N1 C16 C17 C13 1.2(5) . . . . ?
C1 C1 C2 C3 -129.2(4) 4_465 . . . ?
C1 C1 C2 C7 55.9(5) 4_465 . . . ?
C1 C1 C8 C9 -101.9(4) 4_465 . . . ?
C1 C1 C8 C11 75.3(5) 4_465 . . . ?
C1 C2 C3 C4 -176.0(3) . . . . ?
C1 C2 C7 C6 175.4(3) . . . . ?
C1 C8 C9 C10 176.4(3) . . . . ?
C1 C8 C11 S1 -176.5(2) . . . . ?
C1 C8 C11 C12 4.8(5) . . . . ?
C2 C1 C8 C9 74.6(3) . . . . ?
C2 C1 C8 C11 -108.2(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C8 C1 C2 C3 54.5(4) . . . . ?
C8 C1 C2 C7 -120.4(3) . . . . ?
C8 C9 C10 S1 0.9(3) . . . . ?
C8 C9 C10 C13 -178.2(3) . . . . ?
C9 C8 C11 S1 0.9(3) . . . . ?
C9 C8 C11 C12 -177.8(3) . . . . ?
C9 C10 C13 C14 9.4(5) . . . . ?
C9 C10 C13 C17 -171.7(3) . . . . ?
C10 S1 C11 C8 -0.3(2) . . . . ?
C10 S1 C11 C12 178.5(3) . . . . ?
C10 C13 C14 C15 178.3(3) . . . . ?
C10 C13 C17 C16 -179.6(3) . . . . ?
C11 S1 C10 C9 -0.3(2) . . . . ?
C11 S1 C10 C13 178.8(3) . . . . ?
C11 C8 C9 C10 -1.2(4) . . . . ?
C13 C14 C15 N1 1.5(5) . . . . ?
C14 C13 C17 C16 -0.6(4) . . . . ?
C15 N1 C16 C17 -0.4(4) . . . . ?
C16 N1 C15 C14 -1.0(5) . . . . ?
C17 C13 C14 C15 -0.6(4) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C18 C23 C22 1.7(6) . . . . ?
C19 C18 C24 O1 174.4(3) . . . . ?
C19 C18 C24 O2 -4.2(5) . . . . ?
C19 C20 C21 C21 -178.6(3) . . . 7_556 ?
C19 C20 C21 C22 2.5(6) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C21 C22 C23 179.6(3) 7_556 . . . ?
C21 C22 C23 C18 -0.7(7) . . . . ?
C23 C18 C19 C20 -0.6(6) . . . . ?
C23 C18 C24 O1 -2.1(5) . . . . ?
C23 C18 C24 O2 179.3(4) . . . . ?
C24 C18 C19 C20 -177.1(4) . . . . ?
C24 C18 C23 C22 178.2(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 -0.007 -0.006 -0.003 3630 872 '96 H2O'
2 0.000 0.500 0.833 45 1 ' '
3 0.500 0.500 0.167 47 2 ' '
4 0.500 1.000 0.500 45 0 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.731(16)
2 0.269(16)
