# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cmcm_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2012861'
loop_
_audit_author_name
_audit_author_address
'Zhiqiang Wang '
;Soochow University
China
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'In28 Mn6 S55'
_chemical_formula_sum            'In28 Mn6 S55'
_chemical_formula_weight         5307.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.508(10)
_cell_length_b                   46.77(2)
_cell_length_c                   42.60(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     38870(40)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.7615
_cell_measurement_theta_min      2.2895
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             19216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            155998
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.071
_diffrn_reflns_theta_max         18.071
_diffrn_reflns_theta_min         1.672
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5281
_reflns_number_total             7169
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.562
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.066
_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)+(0.1024P)²+3035.7961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{In0D, Mn1}
{In0E, Mn2}
{In0F, Mn3}
{In0H, Mn4}
{In0I, Mn5}
{In0J, Mn6}
{In0K, Mn7}
2. Uiso/Uaniso restraints and constraints
Uanis(S00S) \\sim Ueq, Uanis(S010) \\sim Ueq, Uanis(S011) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(In0D) = Uanis(Mn1)
Uanis(In0E) = Uanis(Mn2)
Uanis(In0F) = Uanis(Mn3)
Uanis(In0H) = Uanis(Mn4)
Uanis(In0I) = Uanis(Mn5)
Uanis(In0J) = Uanis(Mn6)
Uanis(In0K) = Uanis(Mn7)
3. Others
 Fixed Sof: In0D(0.5) In0E(0.25) In0F(0.5) In0H(0.25) In0I(0.5) In0J(0.5)
 In0K(0.5) Mn1(0.5) Mn2(0.25) Mn3(0.5) Mn4(0.25) Mn5(0.5) Mn6(0.5) Mn7(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
In01 In 0.5000 0.54533(5) 0.34588(6) 0.0445(8) Uani 1 2 d S T P A .
S1 S 0.5000 0.7902(2) 0.4802(3) 0.073(3) Uani 1 2 d S T P . .
In02 In 0.29906(8) 0.54487(4) 0.34586(4) 0.0497(6) Uani 1 1 d . . . . .
In03 In 0.29708(9) 0.69207(4) 0.34636(5) 0.0588(7) Uani 1 1 d . . . . .
In04 In 0.19732(8) 0.61998(4) 0.34634(5) 0.0589(7) Uani 1 1 d . . . . .
In05 In 0.10074(8) 0.54762(4) 0.34720(5) 0.0570(7) Uani 1 1 d . . . . .
In06 In 0.19744(8) 0.57018(4) 0.42305(5) 0.0594(7) Uani 1 1 d . . . . .
In07 In 0.70279(8) 0.59451(4) 0.49779(5) 0.0602(7) Uani 1 1 d . . . . .
In08 In 0.5000 0.74140(6) 0.49795(7) 0.0672(10) Uani 1 2 d S T P A .
In09 In 0.60391(9) 0.76464(4) 0.34662(5) 0.0687(7) Uani 1 1 d . . . . .
In0A In 0.60398(10) 0.61854(5) 0.57295(5) 0.0698(7) Uani 1 1 d . . . . .
In0B In 0.5000 0.78992(6) 0.42347(8) 0.0723(10) Uani 1 2 d S T P A .
In0C In 0.5000 0.69330(7) 0.57307(7) 0.0746(10) Uani 1 2 d S T P A .
In0G In 0.5000 0.83371(7) 0.34743(9) 0.0909(12) Uani 1 2 d S T P A .
In0L In 0.5000 0.64321(9) 0.64382(8) 0.1038(13) Uani 1 2 d S T P A .
In0D In 0.40117(10) 0.61931(5) 0.34891(6) 0.0460(7) Uani 0.5 1 d . . . A 1
In0E In 0.5000 0.69096(7) 0.34907(8) 0.0493(10) Uani 0.5 2 d S T P A 1
In0F In 0.40058(10) 0.57173(5) 0.42196(6) 0.0452(7) Uani 0.5 1 d . . . A 1
In0H In 0.5000 0.59576(7) 0.49620(8) 0.0514(10) Uani 0.5 2 d S T P A 1
In0I In 0.30264(11) 0.64310(5) 0.42235(6) 0.0523(8) Uani 0.5 1 d . . . A 1
In0J In 0.59852(11) 0.71508(5) 0.42227(6) 0.0542(8) Uani 0.5 1 d . . . A 1
In0K In 0.59849(11) 0.66714(5) 0.49654(6) 0.0559(8) Uani 0.5 1 d . . . A 1
Mn1 Mn 0.40117(10) 0.61931(5) 0.34891(6) 0.0460(7) Uani 0.5 1 d . . . A 2
Mn2 Mn 0.5000 0.69096(7) 0.34907(8) 0.0493(10) Uani 0.5 2 d S T P A 2
Mn3 Mn 0.40058(10) 0.57173(5) 0.42196(6) 0.0452(7) Uani 0.5 1 d . . . A 2
Mn4 Mn 0.5000 0.59576(7) 0.49620(8) 0.0514(10) Uani 0.5 2 d S T P A 2
Mn5 Mn 0.30264(11) 0.64310(5) 0.42235(6) 0.0523(8) Uani 0.5 1 d . . . A 2
Mn6 Mn 0.59852(11) 0.71508(5) 0.42227(6) 0.0542(8) Uani 0.5 1 d . . . A 2
Mn7 Mn 0.59849(11) 0.66714(5) 0.49654(6) 0.0559(8) Uani 0.5 1 d . . . A 2
S00P S 0.4009(3) 0.66755(12) 0.32630(15) 0.0424(17) Uani 1 1 d . . . . .
S00Q S 0.5000 0.68806(18) 0.4054(2) 0.047(3) Uani 1 2 d S T P . .
S00R S 0.4073(3) 0.62090(14) 0.40542(15) 0.0450(18) Uani 1 1 d . . . . .
S00S S 0.3999(3) 0.52090(14) 0.32616(16) 0.052(2) Uani 1 1 d . U . . .
S00T S 0.3017(3) 0.59577(13) 0.32670(15) 0.0458(18) Uani 1 1 d . . . . .
S00U S 0.3015(3) 0.54440(14) 0.40459(15) 0.0461(18) Uani 1 1 d . . . . .
S00V S 0.0000 0.5223(2) 0.3276(2) 0.057(3) Uani 1 2 d S T P . .
S00W S 0.7045(3) 0.69202(14) 0.40487(16) 0.0496(19) Uani 1 1 d . . . . .
S00X S 0.0967(3) 0.59723(14) 0.32687(18) 0.056(2) Uani 1 1 d . . . . .
S00Y S 0.5000 0.5930(2) 0.5538(2) 0.062(3) Uani 1 2 d S T P . .
S00Z S 0.1960(3) 0.62112(14) 0.40493(16) 0.0514(19) Uani 1 1 d . . . . .
S010 S 0.1988(3) 0.52135(15) 0.32577(17) 0.058(2) Uani 1 1 d . U . . .
S011 S 0.1962(3) 0.66865(14) 0.32706(18) 0.061(2) Uani 1 1 d . U . . .
S012 S 0.7050(3) 0.64482(14) 0.47935(17) 0.056(2) Uani 1 1 d . . . . .
S013 S 0.6061(3) 0.71692(14) 0.47975(17) 0.058(2) Uani 1 1 d . . . . .
S014 S 0.5000 0.64364(19) 0.4751(2) 0.056(3) Uani 1 2 d S T P . .
S015 S 0.5000 0.73967(19) 0.3276(2) 0.053(3) Uani 1 2 d S T P . .
S016 S 0.8048(3) 0.57027(17) 0.47978(17) 0.070(2) Uani 1 1 d . . . . .
S017 S 0.7052(3) 0.59412(17) 0.55438(18) 0.072(2) Uani 1 1 d . . . . .
S019 S 0.6053(3) 0.76462(13) 0.40496(17) 0.056(2) Uani 1 1 d . . . . .
S01A S 0.6055(3) 0.66945(16) 0.55401(18) 0.065(2) Uani 1 1 d . . . . .
S01B S 0.0967(3) 0.54641(15) 0.40482(17) 0.059(2) Uani 1 1 d . . . . .
S01C S 0.2960(3) 0.74041(14) 0.32698(18) 0.063(2) Uani 1 1 d . . . . .
S01D S 0.5000 0.7427(2) 0.5552(3) 0.078(4) Uani 1 2 d S T P . .
S01E S 0.6057(4) 0.81273(15) 0.3274(2) 0.081(3) Uani 1 1 d . . . . .
S01F S 0.5000 0.8383(2) 0.4044(3) 0.087(4) Uani 1 2 d S T P . .
S01G S 0.6065(5) 0.6177(2) 0.6293(2) 0.110(3) Uani 1 1 d . . . . .
S01H S 0.5000 0.6939(3) 0.6297(3) 0.110(5) Uani 1 2 d S T P . .
S01I S 0.5000 0.8826(3) 0.3259(4) 0.133(6) Uani 1 2 d S T P . .
S01J S 0.5000 0.6427(4) 0.7020(4) 0.158(7) Uani 1 2 d S T P . .
S1N S 0.4009(3) 0.56785(14) 0.47921(15) 0.0515(19) Uani 1 1 d . . . . .
S1M S 0.5000 0.59580(18) 0.3259(2) 0.040(2) Uani 1 2 d S T P . .
S1O S 0.5000 0.54435(19) 0.4046(2) 0.043(2) Uani 1 2 d S T P . .


_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
In01 S00S 2.413(6) . ?
In01 S00S 2.414(6) 12_655 ?
In01 S1M 2.509(9) . ?
In01 S1O 2.501(9) . ?
S1 In08 2.405(11) . ?
S1 In0B 2.416(12) . ?
In02 S00S 2.415(6) . ?
In02 S00T 2.517(7) . ?
In02 S00U 2.503(7) . ?
In02 S010 2.401(6) . ?
In03 S00P 2.480(6) . ?
In03 S00W 2.493(7) 12_655 ?
In03 S011 2.398(6) . ?
In03 S01C 2.407(8) . ?
In04 S00T 2.476(6) . ?
In04 S00X 2.382(6) . ?
In04 S00Z 2.497(7) . ?
In04 S011 2.420(8) . ?
In05 S00V 2.442(5) . ?
In05 S00X 2.477(7) . ?
In05 S010 2.450(6) . ?
In05 S01B 2.457(7) . ?
In06 S00U 2.488(6) . ?
In06 S00Z 2.505(7) . ?
In06 S016 2.417(8) 12_655 ?
In06 S01B 2.387(6) . ?
In07 S012 2.481(7) . ?
In07 S016 2.415(7) . ?
In07 S017 2.411(8) . ?
In07 S1N 2.505(6) 12_655 ?
In08 S013 2.490(6) . ?
In08 S013 2.490(6) 12_655 ?
In08 S01D 2.438(12) . ?
In09 S015 2.476(5) . ?
In09 S019 2.486(8) . ?
In09 S01C 2.408(6) 12_655 ?
In09 S01E 2.394(8) . ?
In0A S00Y 2.490(6) . ?
In0A S017 2.414(7) . ?
In0A S01A 2.514(8) . ?
In0A S01G 2.400(10) . ?
In0B S019 2.499(6) . ?
In0B S019 2.499(6) 12_655 ?
In0B S01F 2.403(12) . ?
In0C S01A 2.478(7) 12_655 ?
In0C S01A 2.478(7) . ?
In0C S01D 2.432(13) . ?
In0C S01H 2.412(13) . ?
In0G S01E 2.439(7) 12_655 ?
In0G S01E 2.439(7) . ?
In0G S01F 2.435(14) . ?
In0G S01I 2.462(14) . ?
In0L S01G 2.475(9) . ?
In0L S01G 2.475(9) 12_655 ?
In0L S01H 2.447(16) . ?
In0L S01J 2.481(16) . ?
In0D S00P 2.454(7) . ?
In0D S00R 2.412(7) . ?
In0D S00T 2.423(6) . ?
In0D S1M 2.427(5) . ?
In0E S00P 2.424(6) 12_655 ?
In0E S00P 2.423(6) . ?
In0E S00Q 2.402(10) . ?
In0E S015 2.454(10) . ?
In0F S00R 2.409(7) . ?
In0F S00U 2.433(6) . ?
In0F S1N 2.446(7) . ?
In0F S1O 2.439(5) . ?
In0H S00Y 2.458(11) . ?
In0H S014 2.413(11) . ?
In0H S1N 2.442(6) 12_655 ?
In0H S1N 2.442(6) . ?
In0I S00R 2.402(6) . ?
In0I S00W 2.410(7) 12_655 ?
In0I S00Z 2.436(6) . ?
In0I S012 2.434(8) 12_655 ?
In0J S00Q 2.410(5) . ?
In0J S00W 2.447(6) . ?
In0J S013 2.455(8) . ?
In0J S019 2.435(7) . ?
In0K S012 2.438(6) . ?
In0K S013 2.440(8) . ?
In0K S014 2.394(6) . ?
In0K S01A 2.454(8) . ?
Mn1 S00P 2.454(7) . ?
Mn1 S00R 2.412(7) . ?
Mn1 S00T 2.423(6) . ?
Mn1 S1M 2.427(5) . ?
Mn2 S00P 2.423(6) . ?
Mn2 S00P 2.424(6) 12_655 ?
Mn2 S00Q 2.402(10) . ?
Mn2 S015 2.454(10) . ?
Mn3 S00R 2.409(7) . ?
Mn3 S00U 2.433(6) . ?
Mn3 S1N 2.446(7) . ?
Mn3 S1O 2.439(5) . ?
Mn4 S00Y 2.458(11) . ?
Mn4 S014 2.413(11) . ?
Mn4 S1N 2.442(6) . ?
Mn4 S1N 2.442(6) 12_655 ?
Mn5 S00R 2.402(6) . ?
Mn5 S00W 2.410(7) 12_655 ?
Mn5 S00Z 2.436(6) . ?
Mn5 S012 2.434(8) 12_655 ?
Mn6 S00Q 2.410(5) . ?
Mn6 S00W 2.447(6) . ?
Mn6 S013 2.455(8) . ?
Mn6 S019 2.435(7) . ?
Mn7 S012 2.438(6) . ?
Mn7 S013 2.440(8) . ?
Mn7 S014 2.394(6) . ?
Mn7 S01A 2.454(8) . ?
S00Q In0J 2.410(5) 12_655 ?
S00Q Mn6 2.410(5) 12_655 ?
S00V In05 2.442(6) 12 ?
S00W In03 2.493(7) 12_655 ?
S00W In0I 2.410(7) 12_655 ?
S00W Mn5 2.410(7) 12_655 ?
S00Y In0A 2.490(6) 12_655 ?
S012 In0I 2.434(8) 12_655 ?
S012 Mn5 2.434(8) 12_655 ?
S014 In0K 2.394(6) 12_655 ?
S014 Mn7 2.394(6) 12_655 ?
S015 In09 2.476(5) 12_655 ?
S016 In06 2.417(8) 12_655 ?
S01C In09 2.408(6) 12_655 ?
S1N In07 2.505(6) 12_655 ?
S1M In0D 2.427(5) 12_655 ?
S1M Mn1 2.427(5) 12_655 ?
S1O In0F 2.439(5) 12_655 ?
S1O Mn3 2.439(5) 12_655 ?

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
S00S In01 S00S 108.0(3) . 12_655 ?
S00S In01 S1M 109.1(2) . . ?
S00S In01 S1M 109.1(2) 12_655 . ?
S00S In01 S1O 109.8(2) . . ?
S00S In01 S1O 109.8(2) 12_655 . ?
S1O In01 S1M 110.9(3) . . ?
In08 S1 In0B 108.0(3) . . ?
S00S In02 S00T 108.0(2) . . ?
S00S In02 S00U 109.2(2) . . ?
S00U In02 S00T 109.4(2) . . ?
S010 In02 S00S 109.1(2) . . ?
S010 In02 S00T 109.5(2) . . ?
S010 In02 S00U 111.6(2) . . ?
S00P In03 S00W 110.8(2) . 12_655 ?
S011 In03 S00P 110.0(2) . . ?
S011 In03 S00W 109.4(2) . 12_655 ?
S011 In03 S01C 107.7(2) . . ?
S01C In03 S00P 108.9(2) . . ?
S01C In03 S00W 110.1(2) . 12_655 ?
S00T In04 S00Z 110.9(2) . . ?
S00X In04 S00T 110.8(2) . . ?
S00X In04 S00Z 110.4(2) . . ?
S00X In04 S011 107.1(2) . . ?
S011 In04 S00T 108.9(2) . . ?
S011 In04 S00Z 108.6(2) . . ?
S00V In05 S00X 108.0(3) . . ?
S00V In05 S010 104.9(2) . . ?
S00V In05 S01B 107.8(3) . . ?
S010 In05 S00X 111.4(2) . . ?
S010 In05 S01B 112.7(2) . . ?
S01B In05 S00X 111.7(2) . . ?
S00U In06 S00Z 111.9(2) . . ?
S016 In06 S00U 109.4(2) 12_655 . ?
S016 In06 S00Z 107.8(2) 12_655 . ?
S01B In06 S00U 110.0(2) . . ?
S01B In06 S00Z 109.5(2) . . ?
S01B In06 S016 108.1(2) . 12_655 ?
S012 In07 S1N 112.7(2) . 12_655 ?
S016 In07 S012 109.3(3) . . ?
S016 In07 S1N 109.3(2) . 12_655 ?
S017 In07 S012 108.9(3) . . ?
S017 In07 S016 107.4(3) . . ?
S017 In07 S1N 109.1(2) . 12_655 ?
S1 In08 S013 109.8(2) . 12_655 ?
S1 In08 S013 109.8(2) . . ?
S1 In08 S01D 106.9(4) . . ?
S013 In08 S013 112.5(3) . 12_655 ?
S01D In08 S013 108.8(2) . 12_655 ?
S01D In08 S013 108.8(2) . . ?
S015 In09 S019 109.6(3) . . ?
S01C In09 S015 109.2(2) 12_655 . ?
S01C In09 S019 109.8(2) 12_655 . ?
S01E In09 S015 110.1(3) . . ?
S01E In09 S019 110.1(3) . . ?
S01E In09 S01C 108.1(3) . 12_655 ?
S00Y In0A S01A 111.0(3) . . ?
S017 In0A S00Y 109.4(3) . . ?
S017 In0A S01A 109.4(3) . . ?
S01G In0A S00Y 109.6(3) . . ?
S01G In0A S017 107.6(3) . . ?
S01G In0A S01A 109.7(3) . . ?
S1 In0B S019 108.6(2) . . ?
S1 In0B S019 108.6(2) . 12_655 ?
S019 In0B S019 110.6(3) 12_655 . ?
S01F In0B S1 109.5(4) . . ?
S01F In0B S019 109.8(2) . . ?
S01F In0B S019 109.8(2) . 12_655 ?
S01A In0C S01A 112.3(3) 12_655 . ?
S01D In0C S01A 108.9(2) . . ?
S01D In0C S01A 108.9(2) . 12_655 ?
S01H In0C S01A 109.5(3) . 12_655 ?
S01H In0C S01A 109.5(3) . . ?
S01H In0C S01D 107.6(4) . . ?
S01E In0G S01E 115.5(4) 12_655 . ?
S01E In0G S01I 104.0(3) 12_655 . ?
S01E In0G S01I 104.0(3) . . ?
S01F In0G S01E 112.6(3) . 12_655 ?
S01F In0G S01E 112.6(3) . . ?
S01F In0G S01I 106.9(5) . . ?
S01G In0L S01G 114.1(5) . 12_655 ?
S01G In0L S01J 104.2(3) . . ?
S01G In0L S01J 104.2(3) 12_655 . ?
S01H In0L S01G 114.0(3) . . ?
S01H In0L S01G 114.0(3) . 12_655 ?
S01H In0L S01J 104.9(6) . . ?
S00R In0D S00P 111.3(2) . . ?
S00R In0D S00T 116.3(2) . . ?
S00R In0D S1M 112.2(3) . . ?
S00T In0D S00P 105.3(2) . . ?
S00T In0D S1M 105.8(2) . . ?
S1M In0D S00P 105.0(3) . . ?
S00P In0E S00P 105.8(3) . 12_655 ?
S00P In0E S015 105.7(2) 12_655 . ?
S00P In0E S015 105.7(2) . . ?
S00Q In0E S00P 112.0(2) . 12_655 ?
S00Q In0E S00P 112.0(2) . . ?
S00Q In0E S015 115.1(3) . . ?
S00R In0F S00U 117.1(2) . . ?
S00R In0F S1N 111.2(2) . . ?
S00R In0F S1O 111.6(3) . . ?
S00U In0F S1N 105.5(2) . . ?
S00U In0F S1O 105.3(2) . . ?
S1O In0F S1N 105.2(3) . . ?
S014 In0H S00Y 114.8(4) . . ?
S014 In0H S1N 112.7(2) . 12_655 ?
S014 In0H S1N 112.7(2) . . ?
S1N In0H S00Y 105.6(2) . . ?
S1N In0H S00Y 105.6(2) 12_655 . ?
S1N In0H S1N 104.7(3) . 12_655 ?
S00R In0I S00W 111.5(2) . 12_655 ?
S00R In0I S00Z 116.9(2) . . ?
S00R In0I S012 111.5(2) . 12_655 ?
S00W In0I S00Z 104.9(2) 12_655 . ?
S00W In0I S012 105.9(2) 12_655 12_655 ?
S012 In0I S00Z 105.4(2) 12_655 . ?
S00Q In0J S00W 110.6(2) . . ?
S00Q In0J S013 111.4(3) . . ?
S00Q In0J S019 116.9(3) . . ?
S00W In0J S013 105.5(2) . . ?
S019 In0J S00W 106.3(2) . . ?
S019 In0J S013 105.4(2) . . ?
S012 In0K S013 105.6(2) . . ?
S012 In0K S01A 105.7(2) . . ?
S013 In0K S01A 104.3(3) . . ?
S014 In0K S012 111.9(2) . . ?
S014 In0K S013 112.0(3) . . ?
S014 In0K S01A 116.4(3) . . ?
S00R Mn1 S00P 111.3(2) . . ?
S00R Mn1 S00T 116.3(2) . . ?
S00R Mn1 S1M 112.2(3) . . ?
S00T Mn1 S00P 105.3(2) . . ?
S00T Mn1 S1M 105.8(2) . . ?
S1M Mn1 S00P 105.0(3) . . ?
S00P Mn2 S00P 105.8(3) . 12_655 ?
S00P Mn2 S015 105.7(2) . . ?
S00P Mn2 S015 105.7(2) 12_655 . ?
S00Q Mn2 S00P 112.0(2) . . ?
S00Q Mn2 S00P 112.0(2) . 12_655 ?
S00Q Mn2 S015 115.1(3) . . ?
S00R Mn3 S00U 117.1(2) . . ?
S00R Mn3 S1N 111.2(2) . . ?
S00R Mn3 S1O 111.6(3) . . ?
S00U Mn3 S1N 105.5(2) . . ?
S00U Mn3 S1O 105.3(2) . . ?
S1O Mn3 S1N 105.2(3) . . ?
S014 Mn4 S00Y 114.8(4) . . ?
S014 Mn4 S1N 112.7(2) . 12_655 ?
S014 Mn4 S1N 112.7(2) . . ?
S1N Mn4 S00Y 105.6(2) 12_655 . ?
S1N Mn4 S00Y 105.6(2) . . ?
S1N Mn4 S1N 104.7(3) . 12_655 ?
S00R Mn5 S00W 111.5(2) . 12_655 ?
S00R Mn5 S00Z 116.9(2) . . ?
S00R Mn5 S012 111.5(2) . 12_655 ?
S00W Mn5 S00Z 104.9(2) 12_655 . ?
S00W Mn5 S012 105.9(2) 12_655 12_655 ?
S012 Mn5 S00Z 105.4(2) 12_655 . ?
S00Q Mn6 S00W 110.6(2) . . ?
S00Q Mn6 S013 111.4(3) . . ?
S00Q Mn6 S019 116.9(3) . . ?
S00W Mn6 S013 105.5(2) . . ?
S019 Mn6 S00W 106.3(2) . . ?
S019 Mn6 S013 105.4(2) . . ?
S012 Mn7 S013 105.6(2) . . ?
S012 Mn7 S01A 105.7(2) . . ?
S013 Mn7 S01A 104.3(3) . . ?
S014 Mn7 S012 111.9(2) . . ?
S014 Mn7 S013 112.0(3) . . ?
S014 Mn7 S01A 116.4(3) . . ?
In0D S00P In03 106.9(2) . . ?
In0E S00P In03 107.7(2) . . ?
In0E S00P In0D 104.9(3) . . ?
Mn1 S00P In03 106.9(2) . . ?
Mn2 S00P In03 107.7(2) . . ?
Mn2 S00P Mn1 104.9(3) . . ?
In0E S00Q In0J 105.6(3) . 12_655 ?
In0E S00Q In0J 105.6(3) . . ?
In0J S00Q In0J 105.8(3) . 12_655 ?
Mn2 S00Q Mn6 105.6(3) . . ?
Mn2 S00Q Mn6 105.6(3) . 12_655 ?
Mn6 S00Q Mn6 105.8(3) . 12_655 ?
In0F S00R In0D 105.1(2) . . ?
In0I S00R In0D 105.7(2) . . ?
In0I S00R In0F 106.2(2) . . ?
Mn3 S00R Mn1 105.1(2) . . ?
Mn5 S00R Mn1 105.7(2) . . ?
Mn5 S00R Mn3 106.2(2) . . ?
In01 S00S In02 108.6(2) . . ?
In04 S00T In02 107.8(2) . . ?
In0D S00T In02 108.6(2) . . ?
In0D S00T In04 108.6(2) . . ?
Mn1 S00T In02 108.6(2) . . ?
Mn1 S00T In04 108.6(2) . . ?
In06 S00U In02 107.3(2) . . ?
In0F S00U In02 108.3(2) . . ?
In0F S00U In06 107.3(2) . . ?
Mn3 S00U In02 108.3(2) . . ?
Mn3 S00U In06 107.3(2) . . ?
In05 S00V In05 107.2(3) . 12 ?
In0I S00W In03 108.0(2) 12_655 12_655 ?
In0I S00W In0J 106.0(2) 12_655 . ?
In0J S00W In03 107.0(2) . 12_655 ?
Mn5 S00W In03 108.0(2) 12_655 12_655 ?
Mn5 S00W Mn6 106.0(2) 12_655 . ?
Mn6 S00W In03 107.0(2) . 12_655 ?
In04 S00X In05 105.7(3) . . ?
In0A S00Y In0A 109.1(4) . 12_655 ?
In0H S00Y In0A 107.6(3) . 12_655 ?
In0H S00Y In0A 107.6(3) . . ?
Mn4 S00Y In0A 107.6(3) . 12_655 ?
Mn4 S00Y In0A 107.6(3) . . ?
In04 S00Z In06 106.7(2) . . ?
In0I S00Z In04 107.8(2) . . ?
In0I S00Z In06 107.3(3) . . ?
Mn5 S00Z In04 107.8(2) . . ?
Mn5 S00Z In06 107.3(3) . . ?
In02 S010 In05 105.9(2) . . ?
In03 S011 In04 107.8(3) . . ?
In0I S012 In07 106.5(2) 12_655 . ?
In0I S012 In0K 105.2(3) 12_655 . ?
In0K S012 In07 107.2(3) . . ?
Mn5 S012 In07 106.5(2) 12_655 . ?
Mn5 S012 Mn7 105.2(3) 12_655 . ?
Mn7 S012 In07 107.2(3) . . ?
In0J S013 In08 106.1(3) . . ?
In0K S013 In08 107.3(3) . . ?
In0K S013 In0J 104.8(2) . . ?
Mn6 S013 In08 106.1(3) . . ?
Mn7 S013 In08 107.3(3) . . ?
Mn7 S013 Mn6 104.8(2) . . ?
In0K S014 In0H 106.5(3) . . ?
In0K S014 In0H 106.5(3) 12_655 . ?
In0K S014 In0K 106.7(4) 12_655 . ?
Mn7 S014 Mn4 106.5(3) . . ?
Mn7 S014 Mn4 106.5(3) 12_655 . ?
Mn7 S014 Mn7 106.7(4) 12_655 . ?
In09 S015 In09 109.9(3) . 12_655 ?
In0E S015 In09 108.4(3) . . ?
In0E S015 In09 108.4(3) . 12_655 ?
Mn2 S015 In09 108.4(3) . . ?
Mn2 S015 In09 108.4(3) . 12_655 ?
In07 S016 In06 107.7(3) . 12_655 ?
In07 S017 In0A 108.0(3) . . ?
In09 S019 In0B 107.8(3) . . ?
In0J S019 In09 107.6(2) . . ?
In0J S019 In0B 108.1(3) . . ?
Mn6 S019 In09 107.6(2) . . ?
Mn6 S019 In0B 108.1(3) . . ?
In0C S01A In0A 108.1(3) . . ?
In0K S01A In0A 106.1(2) . . ?
In0K S01A In0C 107.5(3) . . ?
Mn7 S01A In0A 106.1(2) . . ?
Mn7 S01A In0C 107.5(3) . . ?
In06 S01B In05 106.7(3) . . ?
In03 S01C In09 108.4(3) . 12_655 ?
In0C S01D In08 106.9(4) . . ?
In09 S01E In0G 104.2(3) . . ?
In0B S01F In0G 104.8(4) . . ?
In0A S01G In0L 103.0(4) . . ?
In0C S01H In0L 103.6(4) . . ?
In0F S1N In07 106.0(3) . 12_655 ?
In0H S1N In07 106.2(2) . 12_655 ?
In0H S1N In0F 105.0(3) . . ?
Mn3 S1N In07 106.0(3) . 12_655 ?
Mn4 S1N In07 106.2(2) . 12_655 ?
Mn4 S1N Mn3 105.0(3) . . ?
In0D S1M In01 106.8(3) 12_655 . ?
In0D S1M In01 106.8(3) . . ?
In0D S1M In0D 105.2(3) 12_655 . ?
Mn1 S1M In01 106.8(3) 12_655 . ?
Mn1 S1M In01 106.8(3) . . ?
Mn1 S1M Mn1 105.2(3) 12_655 . ?
In0F S1O In01 107.1(3) 12_655 . ?
In0F S1O In01 107.1(3) . . ?
In0F S1O In0F 105.3(3) 12_655 . ?
Mn3 S1O In01 107.1(3) . . ?
Mn3 S1O In01 107.1(3) 12_655 . ?
Mn3 S1O Mn3 105.3(3) 12_655 . ?

_platon_squeeze_details          ?
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 -0.020 0.008 -0.017 22119 13540 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
