# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_79gluacl_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2299758'
loop_
_audit_author_name
_audit_author_address
'aihui liang'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I3 Pb, 3(C2 H6 O S), C6 H13 N O5'
_chemical_formula_sum            'C12 H31 I3 N O8 Pb S3'
_chemical_formula_weight         1001.45
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1488(6)
_cell_length_b                   11.5365(9)
_cell_length_c                   32.6004(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3064.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      3.126
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    8.761
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1365 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.3650. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11277
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4821
_reflns_number_total             5623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.236
_refine_ls_abs_structure_details 
;
 Flack x determined using 1617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.034
_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)+(0.0613P)²+41.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 I4-Pb1
 3.25 with sigma of 0.02
 S5-C6 \\sim S5-C7
 with sigma of 0.02
 S2-C5 \\sim S2-C3
 with sigma of 0.02
 S3-C4 \\sim S3-C3
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: I1(0.8) S3(0.5) S2(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) H3BD(0.5)
 H3BE(0.5) H3BF(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5) I4(0.2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
6.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF), C2(H2A,H2B,H2C),
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6), O8(H8), O7(H7), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.43198(7) 0.24967(6) 0.50000(2) 0.04882(13) Uani 1 1 d D U . . .
I2 I 0.67399(16) 0.03335(9) 0.48590(3) 0.0605(3) Uani 1 1 d . U . . .
I3 I 0.67255(16) 0.31880(9) 0.57193(3) 0.0574(3) Uani 1 1 d . U . . .
I1 I 0.69415(19) 0.37788(11) 0.44008(4) 0.0577(3) Uani 0.8 1 d . U P A 1
S4 S 0.7781(5) 0.0824(3) 0.64777(10) 0.0491(10) Uani 1 1 d . U . . .
S5 S 0.7387(6) 0.1521(4) 0.33860(14) 0.0648(12) Uani 1 1 d D U . . .
O6 O 0.4380(10) 0.5784(7) 0.7252(3) 0.034(2) Uani 1 1 d . U . . .
H6 H 0.382579 0.529929 0.711904 0.051 Uiso 1 1 calc GR . . . .
O8 O 0.9097(11) 0.6378(7) 0.7810(3) 0.041(2) Uani 1 1 d . U . . .
H8 H 0.966508 0.597026 0.796924 0.061 Uiso 1 1 calc GR . . . .
O7 O 0.5940(12) 0.7763(7) 0.6937(3) 0.042(2) Uani 1 1 d . U . . .
H7 H 0.660655 0.827931 0.686448 0.063 Uiso 1 1 calc GR . . . .
O5 O 0.8710(10) 0.4941(6) 0.7319(3) 0.035(2) Uani 1 1 d . U . . .
O4 O 0.7381(12) 0.2855(7) 0.7565(4) 0.049(3) Uani 1 1 d . U . . .
H4 H 0.672521 0.254061 0.773007 0.073 Uiso 1 1 calc GR . . . .
O3 O 0.7479(12) 0.1032(8) 0.2951(3) 0.045(2) Uani 1 1 d . U . . .
O2 O 0.6413(18) 0.7223(10) 0.6139(4) 0.078(3) Uani 1 1 d . U . . .
S3 S 0.5681(11) 0.6565(8) 0.5819(3) 0.0683(8) Uani 0.5 1 d D U P B 1
N1 N 0.9246(14) 0.8139(9) 0.7251(3) 0.041(3) Uani 1 1 d . U . . .
H1A H 0.856611 0.868081 0.733546 0.049 Uiso 1 1 calc R . . . .
H1B H 1.030464 0.828377 0.723542 0.049 Uiso 1 1 calc R . . . .
S2 S 0.7802(12) 0.6390(9) 0.5857(3) 0.0845(8) Uani 0.5 1 d D U P B 2
C9 C 0.6996(15) 0.4879(9) 0.7399(4) 0.032(2) Uani 1 1 d . U . . .
H9 H 0.678490 0.505397 0.769506 0.038 Uiso 1 1 calc R . . . .
O1 O 0.8902(14) 0.0052(8) 0.6737(3) 0.052(2) Uani 1 1 d . U . . .
C10 C 0.6035(16) 0.5714(10) 0.7132(4) 0.032(2) Uani 1 1 d . U . . .
H10 H 0.611169 0.547320 0.683842 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6756(17) 0.6941(9) 0.7187(3) 0.033(2) Uani 1 1 d . U . . .
H11 H 0.652933 0.717027 0.747755 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6524(15) 0.3590(9) 0.7306(4) 0.035(3) Uani 1 1 d . U . . .
H8A H 0.532932 0.348070 0.734577 0.042 Uiso 1 1 calc R . . . .
H8B H 0.678934 0.340397 0.701698 0.042 Uiso 1 1 calc R . . . .
C1 C 0.740(2) 0.0063(12) 0.6020(4) 0.052(4) Uani 1 1 d . U . . .
H1C H 0.825474 0.024265 0.581891 0.077 Uiso 1 1 calc GR . . . .
H1D H 0.632597 0.029394 0.590952 0.077 Uiso 1 1 calc GR . . . .
H1E H 0.739358 -0.077203 0.607524 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.8610(16) 0.6983(10) 0.7135(4) 0.040(2) Uani 1 1 d . U . . .
H12 H 0.890560 0.680894 0.684369 0.048 Uiso 1 1 calc R . . . .
C13 C 0.9401(17) 0.6069(9) 0.7423(4) 0.036(3) Uani 1 1 d . U . . .
H13 H 1.061353 0.605443 0.737673 0.044 Uiso 1 1 calc R . . . .
C3 C 0.659(3) 0.6287(19) 0.5370(4) 0.096(4) Uani 1 1 d D U . . .
H3AA H 0.593124 0.660856 0.514665 0.144 Uiso 0.5 1 calc GR . P B 1
H3AB H 0.669811 0.544670 0.533423 0.144 Uiso 0.5 1 calc GR . P B 1
H3AC H 0.768591 0.664211 0.536680 0.144 Uiso 0.5 1 calc GR . P B 1
H3BD H 0.720501 0.665903 0.514739 0.144 Uiso 0.5 1 calc GR . P B 2
H3BE H 0.553537 0.667773 0.540577 0.144 Uiso 0.5 1 calc GR . P B 2
H3BF H 0.640777 0.546959 0.530262 0.144 Uiso 0.5 1 calc GR . P B 2
C2 C 0.585(3) 0.0763(17) 0.6708(5) 0.075(5) Uani 1 1 d . U . . .
H2A H 0.560560 -0.003984 0.678375 0.113 Uiso 1 1 calc GR . . . .
H2B H 0.502349 0.104689 0.651559 0.113 Uiso 1 1 calc GR . . . .
H2C H 0.585192 0.124861 0.695491 0.113 Uiso 1 1 calc GR . . . .
C7 C 0.817(3) 0.0464(14) 0.3706(5) 0.0882(15) Uani 1 1 d D U . . .
H7A H 0.743860 -0.021187 0.370385 0.132 Uiso 1 1 calc GR . . . .
H7B H 0.824551 0.076908 0.398633 0.132 Uiso 1 1 calc GR . . . .
H7C H 0.926064 0.023450 0.361109 0.132 Uiso 1 1 calc GR . . . .
C6 C 0.5364(17) 0.1313(17) 0.3529(7) 0.082(5) Uani 1 1 d D U . . .
H6A H 0.464448 0.148703 0.329607 0.124 Uiso 1 1 calc GR . . . .
H6B H 0.509666 0.182800 0.375829 0.124 Uiso 1 1 calc GR . . . .
H6C H 0.520577 0.050506 0.361315 0.124 Uiso 1 1 calc GR . . . .
C5 C 0.948(3) 0.744(2) 0.5714(13) 0.0879(15) Uani 0.5 1 d D U P B 2
H5A H 0.969448 0.738116 0.541849 0.132 Uiso 0.5 1 calc GR . P B 2
H5B H 1.048013 0.724224 0.586570 0.132 Uiso 0.5 1 calc GR . P B 2
H5C H 0.913698 0.822623 0.578198 0.132 Uiso 0.5 1 calc GR . P B 2
C4 C 0.413(3) 0.745(2) 0.5665(13) 0.0994(15) Uani 0.5 1 d D U P B 1
H4A H 0.457704 0.820719 0.558849 0.149 Uiso 0.5 1 calc GR . P B 1
H4B H 0.334239 0.754491 0.588983 0.149 Uiso 0.5 1 calc GR . P B 1
H4C H 0.357360 0.710442 0.542794 0.149 Uiso 0.5 1 calc GR . P B 1
I4 I 0.6899(6) 0.4375(3) 0.44944(14) 0.0486(11) Uani 0.2 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb1 I2 3.3011(13) 4_456 ?
Pb1 I2 3.2138(13) . ?
Pb1 I3 3.1587(12) . ?
Pb1 I3 3.2544(13) 4_456 ?
Pb1 I1 3.1203(15) 4_456 ?
Pb1 I1 3.2508(15) . ?
Pb1 I4 3.357(5) 4_456 ?
Pb1 I4 3.439(5) . ?
S4 O1 1.530(11) . ?
S4 C1 1.761(14) . ?
S4 C2 1.74(2) . ?
S5 O3 1.527(11) . ?
S5 C7 1.727(16) . ?
S5 C6 1.730(15) . ?
O6 H6 0.8400 . ?
O6 C10 1.407(15) . ?
O8 H8 0.8400 . ?
O8 C13 1.334(16) . ?
O7 H7 0.8400 . ?
O7 C11 1.416(14) . ?
O5 C9 1.423(15) . ?
O5 C13 1.458(14) . ?
O4 H4 0.8400 . ?
O4 C8 1.387(15) . ?
O2 S3 1.421(15) . ?
O2 S2 1.746(17) . ?
S3 C3 1.672(16) . ?
S3 C4 1.70(2) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C12 1.480(16) . ?
S2 C3 1.872(17) . ?
S2 C5 1.88(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(16) . ?
C9 C8 1.566(15) . ?
C10 H10 1.0000 . ?
C10 C11 1.543(16) . ?
C11 H11 1.0000 . ?
C11 C12 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.551(17) . ?
C13 H13 1.0000 . ?
C3 H3AA 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C3 H3BD 0.9800 . ?
C3 H3BE 0.9800 . ?
C3 H3BF 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
I2 Pb1 I2 178.30(4) . 4_456 ?
I2 Pb1 I3 96.15(3) . 4_456 ?
I2 Pb1 I1 82.19(3) . . ?
I2 Pb1 I4 86.07(8) . 4_456 ?
I2 Pb1 I4 92.62(8) . . ?
I2 Pb1 I4 88.75(8) 4_456 . ?
I2 Pb1 I4 92.58(8) 4_456 4_456 ?
I3 Pb1 I2 85.49(3) . . ?
I3 Pb1 I2 95.76(3) . 4_456 ?
I3 Pb1 I2 82.57(3) 4_456 4_456 ?
I3 Pb1 I3 177.85(4) . 4_456 ?
I3 Pb1 I1 85.60(3) . . ?
I3 Pb1 I4 79.39(8) 4_456 4_456 ?
I3 Pb1 I4 101.80(8) 4_456 . ?
I3 Pb1 I4 79.48(8) . . ?
I3 Pb1 I4 99.36(8) . 4_456 ?
I1 Pb1 I2 99.04(4) . 4_456 ?
I1 Pb1 I2 82.81(4) 4_456 4_456 ?
I1 Pb1 I2 96.00(4) 4_456 . ?
I1 Pb1 I3 95.99(3) . 4_456 ?
I1 Pb1 I3 86.16(4) 4_456 4_456 ?
I1 Pb1 I3 92.28(4) 4_456 . ?
I1 Pb1 I1 177.31(5) 4_456 . ?
I1 Pb1 I4 12.68(7) 4_456 4_456 ?
I1 Pb1 I4 166.87(8) . 4_456 ?
I4 Pb1 I4 178.33(14) 4_456 . ?
Pb1 I2 Pb1 77.41(2) . 4_556 ?
Pb1 I3 Pb1 78.87(2) . 4_556 ?
Pb1 I1 Pb1 79.48(3) 4_556 . ?
O1 S4 C1 106.5(6) . . ?
O1 S4 C2 106.1(8) . . ?
C2 S4 C1 100.7(9) . . ?
O3 S5 C7 106.4(7) . . ?
O3 S5 C6 104.2(8) . . ?
C7 S5 C6 95.1(11) . . ?
C10 O6 H6 109.5 . . ?
C13 O8 H8 109.5 . . ?
C11 O7 H7 109.5 . . ?
C9 O5 C13 112.4(9) . . ?
C8 O4 H4 109.5 . . ?
O2 S3 C3 124.0(11) . . ?
O2 S3 C4 102.0(15) . . ?
C3 S3 C4 100.8(16) . . ?
H1A N1 H1B 120.0 . . ?
C12 N1 H1A 120.0 . . ?
C12 N1 H1B 120.0 . . ?
O2 S2 C3 98.1(9) . . ?
O2 S2 C5 104.4(12) . . ?
C3 S2 C5 102.2(14) . . ?
O5 C9 H9 109.7 . . ?
O5 C9 C10 111.7(9) . . ?
O5 C9 C8 104.7(9) . . ?
C10 C9 H9 109.7 . . ?
C10 C9 C8 111.4(10) . . ?
C8 C9 H9 109.7 . . ?
O6 C10 C9 111.9(10) . . ?
O6 C10 H10 110.0 . . ?
O6 C10 C11 106.3(9) . . ?
C9 C10 H10 110.0 . . ?
C9 C10 C11 108.7(10) . . ?
C11 C10 H10 110.0 . . ?
O7 C11 C10 111.6(10) . . ?
O7 C11 H11 106.3 . . ?
O7 C11 C12 112.4(10) . . ?
C10 C11 H11 106.3 . . ?
C12 C11 C10 113.2(10) . . ?
C12 C11 H11 106.3 . . ?
O4 C8 C9 109.8(10) . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
S4 C1 H1C 109.5 . . ?
S4 C1 H1D 109.5 . . ?
S4 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C12 C11 110.3(10) . . ?
N1 C12 H12 109.8 . . ?
N1 C12 C13 108.2(10) . . ?
C11 C12 H12 109.8 . . ?
C11 C12 C13 108.9(10) . . ?
C13 C12 H12 109.8 . . ?
O8 C13 O5 112.7(10) . . ?
O8 C13 C12 108.3(10) . . ?
O8 C13 H13 109.3 . . ?
O5 C13 C12 107.8(10) . . ?
O5 C13 H13 109.3 . . ?
C12 C13 H13 109.3 . . ?
S3 C3 H3AA 109.5 . . ?
S3 C3 H3AB 109.5 . . ?
S3 C3 H3AC 109.5 . . ?
S2 C3 H3BD 109.5 . . ?
S2 C3 H3BE 109.5 . . ?
S2 C3 H3BF 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
S4 C2 H2A 109.5 . . ?
S4 C2 H2B 109.5 . . ?
S4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S5 C6 H6A 109.5 . . ?
S5 C6 H6B 109.5 . . ?
S5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C4 H4A 109.5 . . ?
S3 C4 H4B 109.5 . . ?
S3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Pb1 I4 Pb1 73.66(9) 4_556 . ?

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
O6 C10 C11 O7 -61.0(12) . . . . ?
O6 C10 C11 C12 171.0(10) . . . . ?
O7 C11 C12 N1 60.7(13) . . . . ?
O7 C11 C12 C13 179.3(9) . . . . ?
O5 C9 C10 O6 -171.1(9) . . . . ?
O5 C9 C10 C11 -54.1(12) . . . . ?
O5 C9 C8 O4 61.3(12) . . . . ?
N1 C12 C13 O8 55.2(14) . . . . ?
N1 C12 C13 O5 177.4(10) . . . . ?
C9 O5 C13 O8 54.9(13) . . . . ?
C9 O5 C13 C12 -64.6(13) . . . . ?
C9 C10 C11 O7 178.4(10) . . . . ?
C9 C10 C11 C12 50.4(13) . . . . ?
C10 C9 C8 O4 -177.9(10) . . . . ?
C10 C11 C12 N1 -171.7(10) . . . . ?
C10 C11 C12 C13 -53.1(13) . . . . ?
C11 C12 C13 O8 -64.7(13) . . . . ?
C11 C12 C13 O5 57.5(13) . . . . ?
C8 C9 C10 O6 72.3(12) . . . . ?
C8 C9 C10 C11 -170.7(10) . . . . ?
C13 O5 C9 C10 64.1(12) . . . . ?
C13 O5 C9 C8 -175.2(9) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 5.004
4 0 0 10.046
1 0 1 2.576
2 0 1 5.043
3 0 1 7.544
4 0 1 10.066
0 1 1 1.872
0 0 2 1.249
2 0 2 5.158
3 0 2 7.622
0 1 3 2.575
0 0 4 2.499
0 0 6 3.750
1 1 6 4.843

_platon_squeeze_details          
;
TITL 79gluacl_0m_a.res in P2(1)2(1)2(1)
CELL    8.1488   11.5365   32.6004     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =       177
# Electrons Found in S.A.V. =        80
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.144 0.817 0.610 !       8.82 eA-3
Q102 0.698 0.765 0.383 !       8.13 eA-3
Q103 0.098 0.704 0.641 !       3.82 eA-3
C104 0.259 0.887 0.642 !       3.20 eA-3
Q105 0.031 0.745 0.977 !       2.68 eA-3
Q106 0.649 0.249 0.499 !       2.64 eA-3
Q107 0.301 0.250 0.502 !       2.56 eA-3
Q108 0.776 0.685 0.373 !       2.53 eA-3
Q109 0.037 0.754 0.022 !       2.46 eA-3
Q110 0.894 0.876 0.828 !       2.46 eA-3
Q111 0.339 0.579 0.031 !       2.21 eA-3
Q112 0.025 0.251 0.499 !       2.21 eA-3
Q113 0.292 0.910 0.031 !       2.06 eA-3
Q114 0.773 0.295 0.862 !       1.84 eA-3
Q115 0.341 0.838 0.954 !       1.39 eA-3
Q116 0.423 0.156 0.553 !       1.36 eA-3
Q117 0.791 0.729 0.428 !       1.35 eA-3
Q118 0.288 0.731 0.143 !       1.34 eA-3
Q119 0.650 0.366 0.415 !       1.31 eA-3
Q120 0.696 0.436 0.433 !       1.30 eA-3
Q121 0.880 0.956 0.007 !       1.29 eA-3
C122 0.139 0.866 0.638 !       1.28 eA-3
Q123 0.858 0.339 0.087 !       1.28 eA-3
Q124 0.820 0.454 0.452 !       1.26 eA-3
Q125 0.613 0.816 0.001 !       1.24 eA-3
Q126 0.187 0.877 0.055 !       1.23 eA-3
Q127 0.417 0.519 0.002 !       1.22 eA-3
C128 0.210 0.731 0.657 !       1.16 eA-3
C129 0.656 0.685 0.338 !       1.15 eA-3
Q130 0.757 0.953 0.008 !       1.14 eA-3
Q131 0.413 0.492 0.508 !       1.14 eA-3
Q132 0.937 0.462 0.516 !       1.13 eA-3
Q133 0.163 0.033 0.632 !       1.12 eA-3
Q134 0.187 0.199 0.398 !       1.11 eA-3
Q135 0.931 0.442 0.428 !       1.10 eA-3
Q136 0.564 0.873 0.064 !       1.09 eA-3
Q137 1.005 0.813 0.617 !       1.07 eA-3
Q138 0.433 0.874 0.063 !       1.07 eA-3
Q139 0.691 0.937 0.905 !       1.04 eA-3
Q140 0.959 0.833 0.984 !       1.02 eA-3
Q141 0.200 0.812 0.921 !       1.02 eA-3
Q142 0.457 0.219 0.086 !       1.01 eA-3
Q143 0.973 0.293 0.039 !       1.01 eA-3
Q144 0.283 0.586 0.060 !       1.00 eA-3
Q145 0.658 0.730 0.423 !       0.98 eA-3
Q146 0.548 0.340 0.501 !       0.98 eA-3
Q147 0.930 0.921 0.977 !       0.95 eA-3
Q148 0.715 0.406 0.522 !       0.94 eA-3
Q149 0.150 0.861 0.445 !       0.94 eA-3
Q150 0.282 0.094 0.101 !       0.94 eA-3
Q151 0.373 0.503 0.985 !       0.94 eA-3
Q152 0.268 0.928 0.686 !       0.92 eA-3
Q153 0.297 0.857 0.446 !       0.92 eA-3
Q154 0.297 0.326 0.515 !       0.92 eA-3
Q155 0.502 0.310 0.570 !       0.90 eA-3
Q156 0.910 0.599 0.057 !       0.90 eA-3
Q157 0.700 0.936 0.976 !       0.89 eA-3
Q158 0.091 0.272 0.430 !       0.88 eA-3
Q159 0.713 0.945 0.119 !       0.87 eA-3
Q160 0.655 0.154 0.861 !       0.87 eA-3
Q161 0.314 0.580 0.829 !       0.86 eA-3
Q162 0.121 0.842 0.555 !       0.86 eA-3
Q163 0.666 0.150 0.369 !       0.85 eA-3
Q164 0.886 0.776 0.405 !       0.85 eA-3
Q165 0.468 0.799 0.491 !       0.85 eA-3
Q166 0.467 0.863 0.830 !       0.84 eA-3
Q167 0.629 0.141 0.444 !       0.84 eA-3
Q168 0.028 0.990 0.352 !       0.84 eA-3
Q169 0.595 0.569 0.960 !       0.83 eA-3
Q170 0.928 0.564 0.945 !       0.82 eA-3
Q171 0.342 0.584 0.964 !       0.82 eA-3
Q172 0.260 0.515 0.595 !       0.81 eA-3
Q173 0.023 1.003 0.961 !       0.81 eA-3
Q174 0.882 0.190 0.586 !       0.81 eA-3
Q175 0.507 0.736 0.344 !       0.80 eA-3
Q176 0.016 0.799 0.407 !       0.79 eA-3
Q177 0.722 0.353 0.712 !       0.79 eA-3
Q178 0.718 0.519 0.618 !       0.78 eA-3
Q179 0.611 0.447 0.830 !       0.77 eA-3
Q180 0.163 0.059 0.501 !       0.77 eA-3
Q181 0.408 0.145 0.463 !       0.77 eA-3
Q182 0.160 1.003 0.656 !       0.76 eA-3
Q183 0.167 0.374 0.582 !       0.76 eA-3
Q184 0.644 0.265 0.030 !       0.75 eA-3
Q185 0.795 0.296 0.445 !       0.75 eA-3
Q186 0.279 0.302 0.173 !       0.74 eA-3
Q187 0.780 0.523 0.383 !       0.74 eA-3
Q188 0.178 0.123 0.743 !       0.74 eA-3
Q189 0.300 0.734 0.742 !       0.74 eA-3
Q190 0.454 0.434 0.656 !       0.73 eA-3
Q191 0.034 0.904 0.189 !       0.73 eA-3
Q192 0.598 0.331 0.712 !       0.73 eA-3
Q193 0.130 0.027 0.134 !       0.73 eA-3
Q194 0.293 0.015 0.734 !       0.72 eA-3
Q195 0.157 0.371-0.001 !       0.72 eA-3
Q196 0.647 0.651 0.423 !       0.72 eA-3
Q197 0.824 0.950 0.849 !       0.72 eA-3
Q198 0.797 0.954 0.789 !       0.71 eA-3
Q199 0.024 0.723 0.836 !       0.70 eA-3
;
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 0.198 0.846 0.649 43 20 ' '
2 0.301 0.154 0.149 43 20 ' '
3 0.698 0.654 0.351 43 20 ' '
4 0.801 0.346 0.851 44 20 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
