# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_Cs3HGa2I8O25
_database_code_depnum_ccdc_archive 'CCDC 2107844'
loop_
_audit_author_name
_audit_author_address
'Dandan Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cs6 Ga4 H2 I16 O50)'
_chemical_formula_sum            'Cs3 H Ga2 I8 O25'
_chemical_formula_weight         1954.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.9191(4)
_cell_length_b                   21.1203(7)
_cell_length_c                   8.6696(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.691(5)
_cell_angle_gamma                90
_cell_volume                     1347.35(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13042
_cell_measurement_temperature    299.44(18)
_cell_measurement_theta_max      29.4890
_cell_measurement_theta_min      2.7630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.259
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_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  0.0869
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24656
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.769
_diffrn_reflns_theta_min         2.706
_diffrn_ambient_temperature      299.44(18)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3466
_reflns_number_total             3641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.397
_refine_ls_extinction_coef       0.0120(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.233
_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)+(0.0268P)²+5.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O13-H13
 0.9 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O14) = Uanis(O15)
3. Others
 Sof(O15)=0.5*(1-FVAR(2))
 Sof(O14)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   difmap
_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
I1 I 0.51038(6) 0.250000 0.31062(6) 0.00661(12) Uani 1 2 d S T P . .
I5 I 1.02594(6) 0.250000 0.60112(6) 0.00712(12) Uani 1 2 d S T P . .
I4 I 0.80258(5) 0.45187(2) 0.90725(4) 0.00648(10) Uani 1 1 d . . . . .
I2 I 0.24858(5) 0.38620(2) 0.36897(5) 0.00751(10) Uani 1 1 d . . . . .
I3 I 0.74182(5) 0.44839(2) 0.37748(5) 0.00797(11) Uani 1 1 d . . . . .
Cs2 Cs 0.33568(5) 0.38115(2) -0.09763(5) 0.01538(11) Uani 1 1 d . . . . .
Cs1 Cs 0.90613(8) 0.250000 0.07098(8) 0.02123(15) Uani 1 2 d S T P . .
Ga1 Ga 0.69644(8) 0.33783(3) 0.63227(8) 0.00604(14) Uani 1 1 d . . . . .
O3 O 0.6795(5) 0.3140(2) 0.4064(5) 0.0097(8) Uani 1 1 d . . . . .
O7 O 0.7624(6) 0.4249(2) 0.5883(6) 0.0138(9) Uani 1 1 d . . . . .
O10 O 1.0365(6) 0.4342(2) 1.0311(6) 0.0197(10) Uani 1 1 d . . . . .
O14 O 0.6283(9) 0.250000 0.6768(7) 0.0046(14) Uani 0.943(17) 2 d S TU P A 1
O12 O 0.9557(5) 0.3132(2) 0.7102(5) 0.0111(8) Uani 1 1 d . . . . .
O5 O 0.4312(6) 0.3572(2) 0.5558(5) 0.0132(9) Uani 1 1 d . . . . .
O6 O 0.5009(7) 0.4549(3) 0.2863(7) 0.0244(11) Uani 1 1 d . . . . .
O2 O 0.2743(6) 0.3328(2) 0.2164(6) 0.0171(9) Uani 1 1 d . . . . .
O13 O 1.2626(8) 0.250000 0.7221(9) 0.0159(13) Uani 1 2 d DS T P . .
O4 O 0.0615(6) 0.3487(2) 0.4014(6) 0.0191(10) Uani 1 1 d . . . . .
O9 O 0.7240(5) 0.36980(19) 0.8514(5) 0.0081(8) Uani 1 1 d . . . . .
O1 O 0.5234(9) 0.250000 0.1118(8) 0.0186(14) Uani 1 2 d S T P . .
O8 O 0.8067(8) 0.5295(2) 0.4194(7) 0.0226(11) Uani 1 1 d . . . . .
O11 O 0.7084(7) 0.4633(2) 1.0626(6) 0.0208(10) Uani 1 1 d . . . . .
H13 H 1.38(2) 0.250000 0.73(7) 0.3(3) Uiso 1 2 d DS T P . .
O15 O 0.550(15) 0.250000 0.686(12) 0.0046(14) Uani 0.057(17) 2 d S T 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
I1 Cs2 4.3005(6) . ?
I1 Cs2 4.3005(6) 4_565 ?
O15b Cs1 3.48(10) 1_556 ?
O14a Cs1 3.311(6) 1_556 ?
I1 Cs1 4.3533(8) . ?
I1 Cs1 4.4570(8) 1_455 ?
O15b Ga1 2.33(7) 4_565 ?
O14a Ga1 2.009(3) 4_565 ?
I1 O3 1.867(4) . ?
I1 O3 1.867(4) 4_565 ?
I1 O2 2.469(4) . ?
I1 O2 2.469(4) 4_565 ?
I1 O1 1.764(6) . ?
I5 Cs2 3.9716(6) 4_666 ?
I5 Cs2 3.9716(6) 1_656 ?
I5 Cs1 4.3360(8) . ?
I5 O12 1.837(4) 4_565 ?
I5 O12 1.837(4) . ?
I5 O13 1.777(6) . ?
I4 Cs2 3.9734(5) 1_556 ?
I4 Cs2 4.2068(5) 3_666 ?
I4 Cs1 4.4726(4) 1_556 ?
I4 O10 1.804(5) . ?
I4 O9 1.845(4) . ?
I4 O11 1.781(4) . ?
I2 Cs2 4.3490(6) . ?
I2 Cs2 4.4174(6) 1_556 ?
I2 Cs1 4.1381(6) 1_455 ?
I2 O5 1.833(4) . ?
I2 O2 1.806(4) . ?
I2 O4 1.791(4) . ?
I3 Cs2 4.2573(5) 3_665 ?
I3 Cs2 4.4198(6) . ?
I3 O7 1.842(4) . ?
I3 O6 1.780(5) . ?
I3 O8 1.786(5) . ?
Cs2 I5 3.9717(6) 1_454 ?
Cs2 O10 3.173(5) 1_454 ?
Cs2 O12 3.191(4) 1_454 ?
Cs2 O5 3.396(4) 1_554 ?
Cs2 O6 3.464(6) . ?
Cs2 O2 3.109(5) . ?
Cs2 O13 3.128(3) 1_454 ?
Cs2 O9 3.273(4) 1_554 ?
Cs2 O1 3.344(4) . ?
Cs2 O8 3.209(5) 3_665 ?
Cs2 O11 3.329(5) 3_666 ?
Cs2 O11 3.259(5) 1_554 ?
Cs1 Ga1 3.9995(8) 4_564 ?
Cs1 O14 3.311(6) 1_554 ?
Cs1 O12 3.554(4) 1_554 ?
Cs1 O12 3.554(4) 4_564 ?
Cs1 O2 3.230(5) 1_655 ?
Cs1 O2 3.230(5) 4_665 ?
Cs1 O4 3.385(5) 1_655 ?
Cs1 O4 3.385(5) 4_665 ?
Cs1 O9 3.174(4) 4_564 ?
Cs1 O9 3.174(4) 1_554 ?
Cs1 O1 3.179(7) . ?
Cs1 O15 3.48(10) 1_554 ?
Ga1 Cs2 4.4076(7) 1_556 ?
Ga1 Cs1 3.9995(8) 1_556 ?
Ga1 O3 1.978(4) . ?
Ga1 O7 1.987(4) . ?
Ga1 O14 2.009(3) . ?
Ga1 O12 1.979(4) . ?
Ga1 O5 1.997(4) . ?
Ga1 O9 1.951(4) . ?
Ga1 O15 2.33(7) . ?
O10 Cs2 3.173(5) 1_656 ?
O12 Cs2 3.191(4) 1_656 ?
O12 Cs1 3.554(4) 1_556 ?
O5 Cs2 3.396(4) 1_556 ?
O2 Cs1 3.230(5) 1_455 ?
O13 Cs2 3.127(3) 1_656 ?
O13 Cs2 3.127(3) 4_666 ?
O13 H13 0.90(2) . ?
O4 Cs1 3.385(5) 1_455 ?
O9 Cs2 3.273(4) 1_556 ?
O9 Cs1 3.174(4) 1_556 ?
O1 Cs2 3.344(4) 4_565 ?
O8 Cs2 3.209(5) 3_665 ?
O11 Cs2 3.329(5) 3_666 ?
O11 Cs2 3.259(5) 1_556 ?

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
Cs2 I1 Cs2 80.195(14) . 4_565 ?
Cs2 I1 Cs1 69.695(11) 4_565 1_455 ?
Cs2 I1 Cs1 69.695(11) . 1_455 ?
O15b Cs1 Ga1 35.4(11) 1_554 4_564 ?
Cs2 I1 Cs1 71.130(11) . . ?
O14a Cs1 Ga1 30.06(5) 1_554 4_564 ?
O15b Cs1 O12 58.1(17) 1_554 4_564 ?
O14a Cs1 O12 48.61(12) 1_554 4_564 ?
O14a Cs1 O12 48.61(12) 1_554 1_554 ?
O15b Cs1 O12 58.1(17) 1_554 1_554 ?
O14a Cs1 O4 140.22(9) 1_554 4_665 ?
Cs2 I1 Cs1 71.130(11) 4_565 . ?
Cs1 I1 Cs1 128.010(19) . 1_455 ?
O3 I1 Cs2 81.94(13) . . ?
O3 I1 Cs2 142.36(12) . 4_565 ?
O3 I1 Cs2 142.36(12) 4_565 . ?
O3 I1 Cs2 81.94(13) 4_565 4_565 ?
O3 I1 Cs1 71.82(12) . . ?
O3 I1 Cs1 132.63(13) . 1_455 ?
O14a Cs1 O4 140.22(9) 1_554 1_655 ?
O14a Ga1 Cs2 79.44(18) . 1_556 ?
O3 I1 Cs1 132.63(13) 4_565 1_455 ?
O3 I1 Cs1 71.82(12) 4_565 . ?
O3 I1 O3 92.7(3) . 4_565 ?
O3 I1 O2 88.02(17) . . ?
O3 I1 O2 172.26(17) . 4_565 ?
O3 I1 O2 172.26(17) 4_565 . ?
O3 I1 O2 88.02(17) 4_565 4_565 ?
O2 I1 Cs2 102.13(11) 4_565 . ?
O2 I1 Cs2 45.36(11) . . ?
O2 I1 Cs2 102.13(11) . 4_565 ?
O2 I1 Cs2 45.36(11) 4_565 4_565 ?
O2 I1 Cs1 45.12(11) 4_565 1_455 ?
O2 I1 Cs1 115.65(11) 4_565 . ?
O2 I1 Cs1 115.65(11) . . ?
O2 I1 Cs1 45.12(11) . 1_455 ?
O2 I1 O2 90.2(2) 4_565 . ?
O1 I1 Cs2 46.61(10) . . ?
O1 I1 Cs2 46.61(11) . 4_565 ?
O1 I1 Cs1 38.9(2) . . ?
O15b Ga1 Cs2 66(2) . 1_556 ?
O15b Ga1 Cs1 60(3) . 1_556 ?
O14a Ga1 Cs1 55.64(17) . 1_556 ?
Ga1 O14a Cs1 94.30(18) 4_565 1_556 ?
Ga1 O14a Cs1 94.30(18) . 1_556 ?
Ga1 O15b Cs1 85(3) . 1_556 ?
O1 I1 Cs1 89.1(2) . 1_455 ?
O1 I1 O3 98.3(2) . . ?
O1 I1 O3 98.3(2) . 4_565 ?
O1 I1 O2 89.27(19) . 4_565 ?
O1 I1 O2 89.27(19) . . ?
Cs2 I5 Cs2 88.440(16) 1_656 4_666 ?
Cs2 I5 Cs1 122.481(11) 1_656 . ?
Cs2 I5 Cs1 122.481(11) 4_666 . ?
O12 I5 Cs2 113.54(14) 4_565 1_656 ?
O12 I5 Cs2 113.54(14) . 4_666 ?
O12 I5 Cs2 52.10(13) . 1_656 ?
Ga1 O15b Cs1 85(3) 4_565 1_556 ?
Ga1 O15b Ga1 106(5) 4_565 . ?
Ga1 O14a Ga1 134.9(4) 4_565 . ?
O12 I5 Cs2 52.10(13) 4_565 4_666 ?
O12 I5 Cs1 123.80(14) . . ?
O12 I5 Cs1 123.80(14) 4_565 . ?
O12 I5 O12 93.2(3) 4_565 . ?
O13 I5 Cs2 49.59(9) . 4_666 ?
O13 I5 Cs2 49.59(9) . 1_656 ?
O13 I5 Cs1 113.3(2) . . ?
O13 I5 O12 98.6(2) . 4_565 ?
O13 I5 O12 98.6(2) . . ?
Cs2 I4 Cs2 86.745(10) 1_556 3_666 ?
Cs2 I4 Cs1 135.924(13) 3_666 1_556 ?
Cs2 I4 Cs1 72.891(11) 1_556 1_556 ?
O10 I4 Cs2 132.49(16) . 1_556 ?
O10 I4 Cs2 107.38(16) . 3_666 ?
O10 I4 Cs1 65.57(15) . 1_556 ?
O10 I4 O9 97.7(2) . . ?
O9 I4 Cs2 141.18(12) . 3_666 ?
O9 I4 Cs2 54.66(12) . 1_556 ?
O9 I4 Cs1 36.11(13) . 1_556 ?
O11 I4 Cs2 53.90(17) . 1_556 ?
O11 I4 Cs2 49.22(16) . 3_666 ?
O11 I4 Cs1 88.19(17) . 1_556 ?
O11 I4 O10 101.7(2) . . ?
O11 I4 O9 97.5(2) . . ?
Cs2 I2 Cs2 162.951(13) . 1_556 ?
Cs1 I2 Cs2 116.711(12) 1_455 1_556 ?
Cs1 I2 Cs2 72.235(12) 1_455 . ?
O5 I2 Cs2 45.56(13) . 1_556 ?
O5 I2 Cs2 117.99(13) . . ?
O5 I2 Cs1 116.11(15) . 1_455 ?
O2 I2 Cs2 137.35(15) . 1_556 ?
O2 I2 Cs2 37.23(15) . . ?
O2 I2 Cs1 48.24(15) . 1_455 ?
O2 I2 O5 100.0(2) . . ?
O4 I2 Cs2 124.04(16) . . ?
O4 I2 Cs2 69.10(16) . 1_556 ?
O4 I2 Cs1 53.23(16) . 1_455 ?
O4 I2 O5 98.1(2) . . ?
O4 I2 O2 99.3(2) . . ?
Cs2 I3 Cs2 80.714(10) 3_665 . ?
O7 I3 Cs2 137.25(13) . 3_665 ?
O7 I3 Cs2 127.26(14) . . ?
O6 I3 Cs2 47.12(19) . . ?
O6 I3 Cs2 77.09(17) . 3_665 ?
O6 I3 O7 98.6(2) . . ?
O6 I3 O8 101.4(3) . . ?
O8 I3 Cs2 123.60(18) . . ?
O8 I3 Cs2 43.56(17) . 3_665 ?
O8 I3 O7 98.2(2) . . ?
O10 Cs2 I5 96.76(9) 1_454 1_454 ?
O10 Cs2 O12 70.11(11) 1_454 1_454 ?
O10 Cs2 O5 143.44(11) 1_454 1_554 ?
O10 Cs2 O6 64.48(12) 1_454 . ?
O10 Cs2 O9 159.10(11) 1_454 1_554 ?
O10 Cs2 O1 109.95(15) 1_454 . ?
O10 Cs2 O8 91.71(13) 1_454 3_665 ?
O10 Cs2 O11 109.77(12) 1_454 1_554 ?
O10 Cs2 O11 60.16(12) 1_454 3_666 ?
O12 Cs2 I5 27.02(7) 1_454 1_454 ?
O12 Cs2 O5 86.93(11) 1_454 1_554 ?
O12 Cs2 O6 130.71(11) 1_454 . ?
O12 Cs2 O9 130.41(10) 1_454 1_554 ?
O12 Cs2 O1 93.17(13) 1_454 . ?
O12 Cs2 O8 81.37(12) 1_454 3_665 ?
O12 Cs2 O11 173.02(12) 1_454 1_554 ?
O12 Cs2 O11 112.39(12) 1_454 3_666 ?
O5 Cs2 I5 66.40(8) 1_554 1_454 ?
O5 Cs2 O6 142.06(11) 1_554 . ?
O6 Cs2 I5 150.18(8) . 1_454 ?
O2 Cs2 I5 95.07(9) . 1_454 ?
O2 Cs2 O10 55.19(12) . 1_454 ?
O2 Cs2 O12 83.52(12) . 1_454 ?
O2 Cs2 O5 152.07(11) . 1_554 ?
O2 Cs2 O6 55.39(12) . . ?
O2 Cs2 O13 94.98(14) . 1_454 ?
O2 Cs2 O9 123.56(11) . 1_554 ?
O2 Cs2 O1 55.58(14) . . ?
O2 Cs2 O8 146.72(12) . 3_665 ?
O2 Cs2 O11 102.22(12) . 1_554 ?
O2 Cs2 O11 100.86(12) . 3_666 ?
O13 Cs2 I5 25.64(11) 1_454 1_454 ?
O13 Cs2 O10 117.66(14) 1_454 1_454 ?
O13 Cs2 O12 51.41(13) 1_454 1_454 ?
O13 Cs2 O5 59.09(14) 1_454 1_554 ?
O13 Cs2 O6 144.38(14) 1_454 . ?
O13 Cs2 O9 82.95(13) 1_454 1_554 ?
O13 Cs2 O1 60.05(15) 1_454 . ?
O13 Cs2 O8 98.40(14) 1_454 3_665 ?
O13 Cs2 O11 155.96(15) 1_454 3_666 ?
O13 Cs2 O11 130.98(14) 1_454 1_554 ?
O9 Cs2 I5 104.06(7) 1_554 1_454 ?
O9 Cs2 O5 48.87(10) 1_554 1_554 ?
O9 Cs2 O6 97.04(11) 1_554 . ?
O9 Cs2 O1 76.19(14) 1_554 . ?
O9 Cs2 O11 102.71(11) 1_554 3_666 ?
O1 Cs2 I5 79.74(10) . 1_454 ?
O1 Cs2 O5 99.04(13) . 1_554 ?
O1 Cs2 O6 85.21(13) . . ?
O8 Cs2 I5 84.57(9) 3_665 1_454 ?
O8 Cs2 O5 55.96(11) 3_665 1_554 ?
O8 Cs2 O6 117.23(12) 3_665 . ?
O8 Cs2 O9 88.38(12) 3_665 1_554 ?
O8 Cs2 O1 154.47(13) 3_665 . ?
O8 Cs2 O11 91.67(13) 3_665 1_554 ?
O8 Cs2 O11 58.92(12) 3_665 3_666 ?
O11 Cs2 I5 153.32(8) 1_554 1_454 ?
O11 Cs2 I5 133.48(9) 3_666 1_454 ?
O11 Cs2 O5 89.64(11) 1_554 1_554 ?
O11 Cs2 O5 107.04(11) 3_666 1_554 ?
O11 Cs2 O6 58.91(12) 3_666 . ?
O11 Cs2 O6 52.42(11) 1_554 . ?
O11 Cs2 O9 49.35(11) 1_554 1_554 ?
O11 Cs2 O1 143.93(13) 3_666 . ?
O11 Cs2 O1 93.38(14) 1_554 . ?
O11 Cs2 O11 62.91(15) 1_554 3_666 ?
O12 Cs1 Ga1 29.63(7) 4_564 4_564 ?
O12 Cs1 Ga1 58.62(7) 1_554 4_564 ?
O12 Cs1 O12 44.14(13) 4_564 1_554 ?
O2 Cs1 Ga1 128.32(8) 1_655 4_564 ?
O2 Cs1 Ga1 96.75(8) 4_665 4_564 ?
O2 Cs1 O14 124.23(12) 1_655 1_554 ?
O2 Cs1 O14 124.23(12) 4_665 1_554 ?
O2 Cs1 O12 99.77(10) 4_665 1_554 ?
O2 Cs1 O12 99.77(10) 1_655 4_564 ?
O2 Cs1 O12 76.28(11) 4_665 4_564 ?
O2 Cs1 O12 76.28(11) 1_655 1_554 ?
O2 Cs1 O2 65.59(15) 1_655 4_665 ?
O2 Cs1 O4 90.56(12) 4_665 1_655 ?
O2 Cs1 O4 90.56(12) 1_655 4_665 ?
O2 Cs1 O4 48.91(11) 4_665 4_665 ?
O2 Cs1 O4 48.91(11) 1_655 1_655 ?
O2 Cs1 O15 132.0(13) 1_655 1_554 ?
O2 Cs1 O15 132.0(13) 4_665 1_554 ?
O4 Cs1 Ga1 169.62(8) 1_655 4_564 ?
O4 Cs1 Ga1 114.36(8) 4_665 4_564 ?
O4 Cs1 O12 112.93(10) 1_655 1_554 ?
O4 Cs1 O12 112.93(10) 4_665 4_564 ?
O4 Cs1 O12 148.47(10) 4_665 1_554 ?
O4 Cs1 O12 148.47(10) 1_655 4_564 ?
O4 Cs1 O4 76.02(17) 1_655 4_665 ?
O4 Cs1 O15 136.3(9) 4_665 1_554 ?
O4 Cs1 O15 136.3(9) 1_655 1_554 ?
O9 Cs1 Ga1 28.73(7) 4_564 4_564 ?
O9 Cs1 Ga1 82.10(7) 1_554 4_564 ?
O9 Cs1 O14 53.11(7) 1_554 1_554 ?
O9 Cs1 O14 53.11(7) 4_564 1_554 ?
O9 Cs1 O12 49.17(10) 4_564 4_564 ?
O9 Cs1 O12 49.17(10) 1_554 1_554 ?
O9 Cs1 O12 86.86(10) 4_564 1_554 ?
O9 Cs1 O12 86.86(10) 1_554 4_564 ?
O9 Cs1 O2 86.96(11) 4_564 4_665 ?
O9 Cs1 O2 86.96(11) 1_554 1_655 ?
O9 Cs1 O2 144.13(10) 1_554 4_665 ?
O9 Cs1 O2 144.13(10) 4_564 1_655 ?
O9 Cs1 O4 160.18(11) 1_554 4_665 ?
O9 Cs1 O4 160.18(11) 4_564 1_655 ?
O9 Cs1 O4 87.66(11) 1_554 1_655 ?
O9 Cs1 O4 87.66(11) 4_564 4_665 ?
O9 Cs1 O9 105.71(14) 4_564 1_554 ?
O9 Cs1 O1 79.98(10) 1_554 . ?
O9 Cs1 O1 79.98(10) 4_564 . ?
O9 Cs1 O15 52.99(13) 1_554 1_554 ?
O9 Cs1 O15 52.99(13) 4_564 1_554 ?
O1 Cs1 Ga1 91.61(11) . 4_564 ?
O1 Cs1 O14 79.49(17) . 1_554 ?
O1 Cs1 O12 121.20(13) . 1_554 ?
O1 Cs1 O12 121.20(13) . 4_564 ?
O1 Cs1 O2 135.79(11) . 4_665 ?
O1 Cs1 O2 135.79(11) . 1_655 ?
O1 Cs1 O4 88.23(12) . 4_665 ?
O1 Cs1 O4 88.23(12) . 1_655 ?
O1 Cs1 O15 68.8(19) . 1_554 ?
Cs1 Ga1 Cs2 73.375(14) 1_556 1_556 ?
O3 Ga1 Cs2 139.35(12) . 1_556 ?
O3 Ga1 Cs1 132.51(13) . 1_556 ?
O3 Ga1 O7 88.41(17) . . ?
O3 Ga1 O14 91.7(2) . . ?
O3 Ga1 O12 87.32(17) . . ?
O3 Ga1 O5 92.60(18) . . ?
O3 Ga1 O15 98(2) . . ?
O7 Ga1 Cs2 100.24(12) . 1_556 ?
O7 Ga1 Cs1 124.45(13) . 1_556 ?
O7 Ga1 O14 179.6(2) . . ?
O7 Ga1 O5 93.79(19) . . ?
O7 Ga1 O15 164(2) . . ?
O12 Ga1 Cs2 131.88(13) . 1_556 ?
O12 Ga1 Cs1 62.60(13) . 1_556 ?
O12 Ga1 O7 89.75(19) . . ?
O12 Ga1 O14 90.6(2) . . ?
O12 Ga1 O5 176.46(18) . . ?
O12 Ga1 O15 105(2) . . ?
O5 Ga1 Cs2 47.55(13) . 1_556 ?
O5 Ga1 Cs1 115.24(12) . 1_556 ?
O5 Ga1 O14 85.9(2) . . ?
O5 Ga1 O15 72(2) . . ?
O9 Ga1 Cs2 43.28(12) . 1_556 ?
O9 Ga1 Cs1 51.44(12) . 1_556 ?
O9 Ga1 O3 173.98(17) . . ?
O9 Ga1 O7 85.64(17) . . ?
O9 Ga1 O14 94.2(2) . . ?
O9 Ga1 O12 91.72(17) . . ?
O9 Ga1 O5 88.73(18) . . ?
O9 Ga1 O15 88(2) . . ?
I1 O3 Ga1 113.6(2) . . ?
I3 O7 Ga1 120.4(2) . . ?
I4 O10 Cs2 126.8(2) . 1_656 ?
I5 O12 Cs2 100.88(15) . 1_656 ?
I5 O12 Cs1 109.44(17) . 1_556 ?
I5 O12 Ga1 119.3(2) . . ?
Cs2 O12 Cs1 95.67(11) 1_656 1_556 ?
Ga1 O12 Cs2 135.99(18) . 1_656 ?
Ga1 O12 Cs1 87.77(14) . 1_556 ?
I2 O5 Cs2 111.77(17) . 1_556 ?
I2 O5 Ga1 138.7(2) . . ?
Ga1 O5 Cs2 106.73(16) . 1_556 ?
I3 O6 Cs2 110.7(2) . . ?
I1 O2 Cs2 100.25(14) . . ?
I1 O2 Cs1 102.09(15) . 1_455 ?
I2 O2 I1 118.5(2) . . ?
I2 O2 Cs2 122.2(2) . . ?
I2 O2 Cs1 107.11(19) . 1_455 ?
Cs2 O2 Cs1 104.29(14) . 1_455 ?
I5 O13 Cs2 104.77(14) . 4_666 ?
I5 O13 Cs2 104.77(14) . 1_656 ?
I5 O13 H13 151(10) . . ?
Cs2 O13 Cs2 124.7(2) 1_656 4_666 ?
Cs2 O13 H13 88(10) 1_656 . ?
Cs2 O13 H13 88(10) 4_666 . ?
I2 O4 Cs1 101.69(19) . 1_455 ?
I4 O9 Cs2 97.96(15) . 1_556 ?
I4 O9 Cs1 123.86(18) . 1_556 ?
I4 O9 Ga1 119.1(2) . . ?
Cs1 O9 Cs2 102.64(11) 1_556 1_556 ?
Ga1 O9 Cs2 112.60(16) . 1_556 ?
Ga1 O9 Cs1 99.82(15) . 1_556 ?
I1 O1 Cs2 110.84(16) . 4_565 ?
I1 O1 Cs2 110.84(16) . . ?
I1 O1 Cs1 120.7(3) . . ?
Cs2 O1 Cs2 111.84(19) 4_565 . ?
Cs1 O1 Cs2 100.97(13) . 4_565 ?
Cs1 O1 Cs2 100.97(13) . . ?
I3 O8 Cs2 113.9(2) . 3_665 ?
I4 O11 Cs2 99.9(2) . 1_556 ?
I4 O11 Cs2 106.9(2) . 3_666 ?
Cs2 O11 Cs2 117.09(15) 1_556 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
