# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2014017'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 I6 O20 Sr Ti'
_chemical_formula_weight         1220.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.3720(11)
_cell_length_b                   11.3720(11)
_cell_length_c                   12.5321(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1403.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1463
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.334
_exptl_crystal_F_000             1626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    13.272
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-index
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2867
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         27.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             704
_reflns_number_gt                647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+2.9095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00224(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         704
_refine_ls_number_parameters     46
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0390
_refine_ls_wR_factor_gt          0.0380
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.000000 1.000000 0.0146(2) Uani 1 6 d S T P . .
Ti1 Ti 0.666667 0.333333 0.833333 0.0099(4) Uani 1 6 d S T P . .
I1 I 0.37235(2) 0.05218(3) 0.96147(2) 0.01205(11) Uani 1 1 d . . . . .
O2 O 0.5194(3) 0.2177(3) 0.9255(3) 0.0201(7) Uani 1 1 d . . . . .
O3 O 0.2702(3) 0.1249(3) 0.9982(3) 0.0219(7) Uani 1 1 d . . . . .
O4 O 0.4364(3) 0.0364(3) 1.0885(3) 0.0223(7) Uani 1 1 d . . . . .
O1 O 0.000000 0.000000 0.8059(6) 0.093(3) Uani 1 3 d DS T P . .
H1 H 0.049870 -0.027739 0.783876 0.112 Uiso 0.6667 1 d DR U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0137(3) 0.0137(3) 0.0163(5) 0.000 0.000 0.00687(14)
Ti1 0.0104(5) 0.0104(5) 0.0090(9) 0.000 0.000 0.0052(2)
I1 0.01195(15) 0.01162(15) 0.01377(17) 0.00267(10) 0.00324(10) 0.00677(11)
O2 0.0144(15) 0.0154(14) 0.0239(18) 0.0052(14) 0.0059(14) 0.0025(12)
O3 0.0144(15) 0.0111(14) 0.039(2) -0.0033(15) 0.0066(15) 0.0058(12)
O4 0.0240(16) 0.0262(17) 0.0148(16) 0.0037(14) 0.0004(14) 0.0111(14)
O1 0.130(5) 0.130(5) 0.019(4) 0.000 0.000 0.065(3)

_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
Sr1 O1 2.433(8) . ?
Sr1 O1 2.433(8) 10_557 ?
Sr1 O3 2.664(3) 12_557 ?
Sr1 O3 2.664(3) 3 ?
Sr1 O3 2.664(3) 10_557 ?
Sr1 O3 2.664(3) 11_557 ?
Sr1 O3 2.664(3) 2 ?
Sr1 O3 2.664(3) . ?
Sr1 H1 2.8171 . ?
Sr1 H1 2.82(4) 2 ?
Sr1 H1 2.82(4) 3 ?
Ti1 O2 1.915(3) 17_556 ?
Ti1 O2 1.915(3) 2_655 ?
Ti1 O2 1.915(3) . ?
Ti1 O2 1.915(3) 16_656 ?
Ti1 O2 1.915(3) 3_665 ?
Ti1 O2 1.915(3) 18_546 ?
I1 O3 1.790(3) . ?
I1 O4 1.797(3) . ?
I1 O2 1.843(3) . ?
O1 H1 0.8221 . ?
O1 H1 0.82(13) 2 ?
O1 H1 0.82(13) 3 ?

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 O1 180.0 . 10_557 ?
O1 Sr1 O3 90.49(7) . 12_557 ?
O1 Sr1 O3 89.51(7) 10_557 12_557 ?
O1 Sr1 O3 89.51(7) . 3 ?
O1 Sr1 O3 90.49(7) 10_557 3 ?
O3 Sr1 O3 180.00(14) 12_557 3 ?
O1 Sr1 O3 90.49(7) . 10_557 ?
O1 Sr1 O3 89.51(7) 10_557 10_557 ?
O3 Sr1 O3 119.993(2) 12_557 10_557 ?
O3 Sr1 O3 60.007(3) 3 10_557 ?
O1 Sr1 O3 90.49(7) . 11_557 ?
O1 Sr1 O3 89.51(7) 10_557 11_557 ?
O3 Sr1 O3 119.993(3) 12_557 11_557 ?
O3 Sr1 O3 60.007(3) 3 11_557 ?
O3 Sr1 O3 119.993(3) 10_557 11_557 ?
O1 Sr1 O3 89.51(7) . 2 ?
O1 Sr1 O3 90.49(7) 10_557 2 ?
O3 Sr1 O3 60.007(3) 12_557 2 ?
O3 Sr1 O3 119.993(3) 3 2 ?
O3 Sr1 O3 60.007(3) 10_557 2 ?
O3 Sr1 O3 180.00(14) 11_557 2 ?
O1 Sr1 O3 89.51(7) . . ?
O1 Sr1 O3 90.49(7) 10_557 . ?
O3 Sr1 O3 60.007(3) 12_557 . ?
O3 Sr1 O3 119.993(2) 3 . ?
O3 Sr1 O3 180.0 10_557 . ?
O3 Sr1 O3 60.007(3) 11_557 . ?
O3 Sr1 O3 119.993(3) 2 . ?
O1 Sr1 H1 16.0 . . ?
O1 Sr1 H1 164.0 10_557 . ?
O3 Sr1 H1 95.4 12_557 . ?
O3 Sr1 H1 84.6 3 . ?
O3 Sr1 H1 101.1 10_557 . ?
O3 Sr1 H1 74.9 11_557 . ?
O3 Sr1 H1 105.1 2 . ?
O3 Sr1 H1 78.9 . . ?
O1 Sr1 H1 16(3) . 2 ?
O1 Sr1 H1 164(3) 10_557 2 ?
O3 Sr1 H1 75(2) 12_557 2 ?
O3 Sr1 H1 105(2) 3 2 ?
O3 Sr1 H1 95.4(8) 10_557 2 ?
O3 Sr1 H1 101(3) 11_557 2 ?
O3 Sr1 H1 79(3) 2 2 ?
O3 Sr1 H1 84.6(8) . 2 ?
H1 Sr1 H1 27.6 . 2 ?
O1 Sr1 H1 16(3) . 3 ?
O1 Sr1 H1 164(3) 10_557 3 ?
O3 Sr1 H1 101.1(6) 12_557 3 ?
O3 Sr1 H1 78.9(6) 3 3 ?
O3 Sr1 H1 75(3) 10_557 3 ?
O3 Sr1 H1 95(2) 11_557 3 ?
O3 Sr1 H1 85(2) 2 3 ?
O3 Sr1 H1 105(3) . 3 ?
H1 Sr1 H1 27.6 . 3 ?
H1 Sr1 H1 27.6 2 3 ?
O2 Ti1 O2 180.0 17_556 2_655 ?
O2 Ti1 O2 92.64(14) 17_556 . ?
O2 Ti1 O2 87.36(14) 2_655 . ?
O2 Ti1 O2 87.37(14) 17_556 16_656 ?
O2 Ti1 O2 92.63(14) 2_655 16_656 ?
O2 Ti1 O2 180.00(15) . 16_656 ?
O2 Ti1 O2 92.64(14) 17_556 3_665 ?
O2 Ti1 O2 87.36(14) 2_655 3_665 ?
O2 Ti1 O2 87.36(14) . 3_665 ?
O2 Ti1 O2 92.64(14) 16_656 3_665 ?
O2 Ti1 O2 87.36(14) 17_556 18_546 ?
O2 Ti1 O2 92.63(14) 2_655 18_546 ?
O2 Ti1 O2 92.64(14) . 18_546 ?
O2 Ti1 O2 87.36(14) 16_656 18_546 ?
O2 Ti1 O2 180.0 3_665 18_546 ?
O3 I1 O4 101.98(15) . . ?
O3 I1 O2 93.30(13) . . ?
O4 I1 O2 96.48(14) . . ?
I1 O2 Ti1 152.17(18) . . ?
I1 O3 Sr1 126.71(13) . . ?
Sr1 O1 H1 109.6 . . ?
Sr1 O1 H1 110(3) . 2 ?
H1 O1 H1 109.4 . 2 ?
Sr1 O1 H1 110(3) . 3 ?
H1 O1 H1 109.4 . 3 ?
H1 O1 H1 109.4 2 3 ?

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
O3 I1 O2 Ti1 -135.8(4) . . . . ?
O4 I1 O2 Ti1 121.8(4) . . . . ?
O4 I1 O3 Sr1 -107.2(2) . . . . ?
O2 I1 O3 Sr1 155.43(19) . . . . ?

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
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544
O1 H1 I1 0.82 3.21 3.960(4) 152.6 8_544
O1 H1 O2 0.82 2.52 3.083(8) 126.4 8_544
O1 H1 O4 0.82 2.48 3.134(4) 137.0 8_544

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.161

_shelx_res_file                  
; 
TITL 11 in R-3 
    11.res 
    created by SHELXL-2016/6 at 22:06:38 on 19-Nov-2020 
CELL 0.71073 11.372 11.372 12.5321 90 90 120 
ZERR 3 0.0011 0.0011 0.0019 0 0 0 
LATT 3 
SYMM -Y,+X-Y,+Z 
SYMM +Y-X,-X,+Z 
SFAC H  I  O  Sr Ti 
UNIT 12  18  60  3  3 
OMIT -1 2 0 
L.S. 50 
ACTA 
BOND $H 
FMAP 2 
PLAN 10 
HTAB O1 O4_$11 
HTAB O1 O2_$11 
HTAB O1 I1_$11 
HTAB O1 O4_$11 
HTAB O1 O2_$11 
HTAB O1 I1_$11 
EQIV $11 -y+1/3, x-y-1/3, z-1/3 
CONF 
HTAB 
MORE -1 
HTAB O1 I1_$11 
HTAB O1 O2_$11 
HTAB O1 O4_$11 
HTAB O1 I1_$11 
HTAB O1 O2_$11 
HTAB O1 O4_$11 
HTAB O1 I1_$11 
HTAB O1 O2_$11 
HTAB O1 O4_$11 
DFIX 0.95 H1 O1 
WGHT    0.012300    2.909500 
EXTI    0.002241 
FVAR       0.05577 
SR1   4    0.000000    0.000000    1.000000    10.16667    0.01375    0.01375 = 
         0.01634    0.00000    0.00000    0.00687 
TI1   5    0.666667    0.333333    0.833333    10.16667    0.01041    0.01041 = 
         0.00896    0.00000    0.00000    0.00521 
I1    2    0.372354    0.052181    0.961465    11.00000    0.01195    0.01162 = 
         0.01377    0.00267    0.00324    0.00677 
O2    3    0.519366    0.217749    0.925513    11.00000    0.01443    0.01538 = 
         0.02391    0.00525    0.00594    0.00252 
O3    3    0.270235    0.124909    0.998179    11.00000    0.01436    0.01111 = 
         0.03950   -0.00330    0.00665    0.00579 
O4    3    0.436411    0.036364    1.088538    11.00000    0.02397    0.02623 = 
         0.01478    0.00371    0.00036    0.01107 
O1    3    0.000000    0.000000    0.805850    10.33333    0.13016    0.13016 = 
         0.01920    0.00000    0.00000    0.06508 
AFIX   7 
H1    1    0.049870   -0.027739    0.783876    10.66667   -1.20000 
AFIX   0 
HKLF 4 1 0 1 0 1 0 0 0 0 -1 
  
  
  
  
REM  11 in R-3 
REM R1 =  0.0191 for     647 Fo > 4sig(Fo)  and  0.0221 for all     704 data 
REM     46 parameters refined using      1 restraints 
  
END 
  
WGHT      0.0124      2.1193 
  
REM Instructions for potential hydrogen bonds 
HTAB O1 I1_$11 
HTAB O1 O2_$11 
HTAB O1 O4_$11 
  
REM Highest difference peak  0.808,  deepest hole -0.596,  1-sigma level  0.161 
Q1    1   0.0189 -0.0467  0.8208  11.00000  0.05    0.81 
Q2    1   0.4259  0.1358  1.0419  11.00000  0.05    0.57 
Q3    1   0.3171  0.0854  0.9998  11.00000  0.05    0.56 
Q4    1   0.4455  0.0559  1.0265  11.00000  0.05    0.55 
Q5    1   0.3183  0.1396  1.0537  11.00000  0.05    0.52 
Q6    1   0.4623 -0.0363  1.1801  11.00000  0.05    0.49 
Q7    1   0.0386  0.0809  1.0713  11.00000  0.05    0.47 
Q8    1   0.0962  0.0225  0.7497  11.00000  0.05    0.47 
Q9    1   0.4879  0.1150  0.9611  11.00000  0.05    0.46 
Q10   1   0.0973 -0.1294  0.8180  11.00000  0.05    0.44 
;
_shelx_res_checksum              92905
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2014302'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 I6 O20 Ti'
_chemical_formula_weight         1135.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Ti Ti 0.2776 0.4457 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   11.31(3)
_cell_length_b                   11.31(3)
_cell_length_c                   11.36(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1258(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    555
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      25.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.495
_exptl_crystal_F_000             1518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    11.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   face-index
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2567
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             628
_reflns_number_gt                512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         628
_refine_ls_number_parameters     47
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0382
_refine_ls_wR_factor_gt          0.0360
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ti1 Ti 1.000000 1.000000 0.000000 0.0222(6) Uani 1 6 d S T P . .
I1 I 0.68430(4) 0.73787(4) 0.10778(3) 0.01611(14) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.0249(9) 0.039(2) Uani 1 3 d DS T P . .
O2 O 0.8406(4) 0.9094(4) 0.1016(3) 0.0262(10) Uani 1 1 d . . . . .
O3 O 0.6008(4) 0.7876(4) 0.2144(3) 0.0193(9) Uani 1 1 d . . . . .
O4 O 0.6124(5) 0.7587(4) -0.0273(3) 0.0316(11) Uani 1 1 d . . . . .
H1 H 0.368(19) 0.629(19) 0.064(7) 0.23(6) Uiso 1 1 d D . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0244(10) 0.0244(10) 0.0179(15) 0.000 0.000 0.0122(5)
I1 0.0244(3) 0.0173(2) 0.0112(2) -0.00091(16) -0.00134(16) 0.0138(2)
O1 0.023(3) 0.023(3) 0.070(6) 0.000 0.000 0.0115(14)
O2 0.027(3) 0.019(2) 0.022(2) -0.0020(19) 0.0071(19) 0.004(2)
O3 0.017(2) 0.019(2) 0.021(2) -0.0046(18) 0.0008(17) 0.0086(18)
O4 0.057(3) 0.022(2) 0.018(2) 0.0029(19) -0.009(2) 0.021(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
Ti1 O2 1.946(5) 12_655 ?
Ti1 O2 1.946(5) 3_675 ?
Ti1 O2 1.946(5) 11_565 ?
Ti1 O2 1.946(5) 2_765 ?
Ti1 O2 1.946(5) 10_775 ?
Ti1 O2 1.946(5) . ?
I1 O3 1.790(5) . ?
I1 O4 1.807(5) . ?
I1 O2 1.860(6) . ?

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
O2 Ti1 O2 180.00(17) 12_655 3_675 ?
O2 Ti1 O2 88.4(2) 12_655 11_565 ?
O2 Ti1 O2 91.6(2) 3_675 11_565 ?
O2 Ti1 O2 91.6(2) 12_655 2_765 ?
O2 Ti1 O2 88.4(2) 3_675 2_765 ?
O2 Ti1 O2 180.0 11_565 2_765 ?
O2 Ti1 O2 88.4(2) 12_655 10_775 ?
O2 Ti1 O2 91.6(2) 3_675 10_775 ?
O2 Ti1 O2 88.4(2) 11_565 10_775 ?
O2 Ti1 O2 91.6(2) 2_765 10_775 ?
O2 Ti1 O2 91.6(2) 12_655 . ?
O2 Ti1 O2 88.4(2) 3_675 . ?
O2 Ti1 O2 91.6(2) 11_565 . ?
O2 Ti1 O2 88.4(2) 2_765 . ?
O2 Ti1 O2 180.0 10_775 . ?
O3 I1 O4 101.1(3) . . ?
O3 I1 O2 94.21(17) . . ?
O4 I1 O2 94.99(18) . . ?
I1 O2 Ti1 135.9(2) . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.219

_shelx_res_file                  
; 
TITL ASDFA in R-3 
    111.res 
    created by SHELXL-2016/6 at 17:58:36 on 30-May-2020 
CELL 0.71073  11.30720  11.30720  11.36420  90.0000  90.0000 120.0000 
ZERR   3.00   0.02720   0.02720   0.02810   0.0000   0.0000   0.0000 
LATT 3 
SYMM -Y, X-Y, Z 
SYMM -X+Y, -X, Z 
SFAC O  H  Ti I 
UNIT 60  18  3  18 
OMIT -1 2 0 
L.S. 10 
ACTA 
BOND 
FMAP 2 
PLAN 10 
DFIX 0.84 0.01 O1 H1 
TEMP 23.000 
WGHT    0.006700 
EXTI    0.000383 
FVAR       0.04845 
TI1   3    1.000000    1.000000    0.000000    10.16667    0.02438    0.02438 = 
         0.01793    0.00000    0.00000    0.01219 
I1    4    0.684301    0.737869    0.107780    11.00000    0.02443    0.01729 = 
         0.01116   -0.00091   -0.00134    0.01384 
O1    1    0.333333    0.666667    0.024851    10.33333    0.02301    0.02301 = 
         0.06986    0.00000    0.00000    0.01151 
O2    1    0.840591    0.909356    0.101616    11.00000    0.02731    0.01950 = 
         0.02188   -0.00196    0.00712    0.00428 
O3    1    0.600848    0.787572    0.214395    11.00000    0.01745    0.01873 = 
         0.02124   -0.00456    0.00079    0.00864 
O4    1    0.612386    0.758696   -0.027276    11.00000    0.05679    0.02184 = 
         0.01840    0.00293   -0.00851    0.02136 
H1    2    0.368221    0.629092    0.064164    11.00000    0.23448 
HKLF 4 
  
  
  
  
REM  ASDFA in R-3 
REM R1 =  0.0259 for     512 Fo > 4sig(Fo)  and  0.0361 for all     628 data 
REM     47 parameters refined using      1 restraints 
  
END 
  
WGHT      0.0067      0.0000 
  
REM Highest difference peak  0.740,  deepest hole -0.877,  1-sigma level  0.219 
Q1    1   0.9187  0.9160  0.2062  11.00000  0.05    0.74 
Q2    1   0.8083  0.7735  0.0606  11.00000  0.05    0.73 
Q3    1   0.5816  0.8482  0.1111  11.00000  0.05    0.72 
Q4    1   0.5017  0.7000  0.2232  11.00000  0.05    0.71 
Q5    1   0.6176  0.6407  0.0062  11.00000  0.05    0.70 
Q6    1   0.7318  0.7867 -0.0976  11.00000  0.05    0.69 
Q7    1   0.2762  0.5697 -0.0370  11.00000  0.05    0.65 
Q8    1   0.4692  0.6195  0.0048  11.00000  0.05    0.64 
Q9    1   0.6449  0.6734  0.1485  11.00000  0.05    0.62 
Q10   1   0.7992  0.9222  0.0100  11.00000  0.05    0.62 
;
_shelx_res_checksum              77670
####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 2042263'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I6 O18 Sn Sr'
_chemical_formula_weight         1255.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.807(7)
_cell_length_b                   10.807(7)
_cell_length_c                   11.098(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1122.5(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1274
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.573
_exptl_crystal_F_000             1650
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    17.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3933
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   face-index
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2340
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             576
_reflns_number_gt                543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.0772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00128(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         576
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.000000 0.500000 0.0136(2) Uani 1 6 d S T P . .
Sn1 Sn 0.000000 0.000000 0.000000 0.00835(17) Uani 1 6 d S T P . .
I1 I 0.22646(3) 0.26638(3) 0.21584(2) 0.00826(12) Uani 1 1 d . . . . .
O1 O 0.2091(3) 0.3853(3) 0.1137(3) 0.0124(6) Uani 1 1 d . . . . .
O2 O 0.0614(3) 0.1968(3) 0.3000(3) 0.0144(7) Uani 1 1 d . . . . .
O3 O 0.1786(3) 0.1215(3) 0.1038(3) 0.0112(6) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0100(3) 0.0100(3) 0.0207(5) 0.000 0.000 0.00499(16)
Sn1 0.0071(2) 0.0071(2) 0.0109(3) 0.000 0.000 0.00355(11)
I1 0.00759(17) 0.00916(17) 0.00868(16) 0.00018(10) 0.00016(9) 0.00467(12)
O1 0.0160(17) 0.0111(16) 0.0120(15) 0.0018(13) -0.0014(12) 0.0081(14)
O2 0.0099(16) 0.0156(17) 0.0162(16) -0.0023(13) 0.0031(13) 0.0054(14)
O3 0.0092(15) 0.0117(16) 0.0130(15) -0.0034(12) -0.0033(12) 0.0055(13)

_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
Sr1 O1 2.704(3) 16 ?
Sr1 O1 2.704(3) 4_445 ?
Sr1 O1 2.704(3) 17_445 ?
Sr1 O1 2.704(3) 5 ?
Sr1 O1 2.704(3) 18_545 ?
Sr1 O1 2.704(3) 6_455 ?
Sr1 O2 2.912(3) . ?
Sr1 O2 2.912(3) 11_556 ?
Sr1 O2 2.912(3) 2 ?
Sr1 O2 2.912(3) 12_556 ?
Sr1 O2 2.912(3) 3 ?
Sr1 O2 2.912(3) 10_556 ?
Sn1 O3 2.059(3) . ?
Sn1 O3 2.059(3) 10 ?
Sn1 O3 2.059(3) 12 ?
Sn1 O3 2.059(3) 2 ?
Sn1 O3 2.059(3) 11 ?
Sn1 O3 2.059(3) 3 ?
I1 O1 1.792(3) . ?
I1 O2 1.811(3) . ?
I1 O3 1.859(3) . ?

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 O1 180.0 16 4_445 ?
O1 Sr1 O1 115.42(4) 16 17_445 ?
O1 Sr1 O1 64.58(4) 4_445 17_445 ?
O1 Sr1 O1 64.58(4) 16 5 ?
O1 Sr1 O1 115.42(4) 4_445 5 ?
O1 Sr1 O1 180.0 17_445 5 ?
O1 Sr1 O1 115.41(4) 16 18_545 ?
O1 Sr1 O1 64.59(4) 4_445 18_545 ?
O1 Sr1 O1 115.41(4) 17_445 18_545 ?
O1 Sr1 O1 64.59(4) 5 18_545 ?
O1 Sr1 O1 64.59(4) 16 6_455 ?
O1 Sr1 O1 115.41(4) 4_445 6_455 ?
O1 Sr1 O1 64.59(4) 17_445 6_455 ?
O1 Sr1 O1 115.41(4) 5 6_455 ?
O1 Sr1 O1 180.00(12) 18_545 6_455 ?
O1 Sr1 O2 62.65(9) 16 . ?
O1 Sr1 O2 117.35(9) 4_445 . ?
O1 Sr1 O2 113.47(9) 17_445 . ?
O1 Sr1 O2 66.53(9) 5 . ?
O1 Sr1 O2 123.92(9) 18_545 . ?
O1 Sr1 O2 56.08(9) 6_455 . ?
O1 Sr1 O2 56.08(9) 16 11_556 ?
O1 Sr1 O2 123.92(9) 4_445 11_556 ?
O1 Sr1 O2 117.35(9) 17_445 11_556 ?
O1 Sr1 O2 62.65(9) 5 11_556 ?
O1 Sr1 O2 66.53(9) 18_545 11_556 ?
O1 Sr1 O2 113.47(9) 6_455 11_556 ?
O2 Sr1 O2 111.81(11) . 11_556 ?
O1 Sr1 O2 123.92(9) 16 2 ?
O1 Sr1 O2 56.08(9) 4_445 2 ?
O1 Sr1 O2 62.65(9) 17_445 2 ?
O1 Sr1 O2 117.35(9) 5 2 ?
O1 Sr1 O2 113.47(9) 18_545 2 ?
O1 Sr1 O2 66.53(9) 6_455 2 ?
O2 Sr1 O2 68.19(10) . 2 ?
O2 Sr1 O2 180.0 11_556 2 ?
O1 Sr1 O2 66.53(9) 16 12_556 ?
O1 Sr1 O2 113.47(9) 4_445 12_556 ?
O1 Sr1 O2 56.08(9) 17_445 12_556 ?
O1 Sr1 O2 123.92(9) 5 12_556 ?
O1 Sr1 O2 117.35(9) 18_545 12_556 ?
O1 Sr1 O2 62.65(9) 6_455 12_556 ?
O2 Sr1 O2 111.81(10) . 12_556 ?
O2 Sr1 O2 68.19(10) 11_556 12_556 ?
O2 Sr1 O2 111.81(10) 2 12_556 ?
O1 Sr1 O2 113.47(9) 16 3 ?
O1 Sr1 O2 66.53(9) 4_445 3 ?
O1 Sr1 O2 123.92(9) 17_445 3 ?
O1 Sr1 O2 56.08(9) 5 3 ?
O1 Sr1 O2 62.65(9) 18_545 3 ?
O1 Sr1 O2 117.35(9) 6_455 3 ?
O2 Sr1 O2 68.19(10) . 3 ?
O2 Sr1 O2 111.81(11) 11_556 3 ?
O2 Sr1 O2 68.19(10) 2 3 ?
O2 Sr1 O2 180.0 12_556 3 ?
O1 Sr1 O2 117.35(9) 16 10_556 ?
O1 Sr1 O2 62.65(9) 4_445 10_556 ?
O1 Sr1 O2 66.53(9) 17_445 10_556 ?
O1 Sr1 O2 113.47(9) 5 10_556 ?
O1 Sr1 O2 56.08(9) 18_545 10_556 ?
O1 Sr1 O2 123.92(9) 6_455 10_556 ?
O2 Sr1 O2 180.00(14) . 10_556 ?
O2 Sr1 O2 68.19(11) 11_556 10_556 ?
O2 Sr1 O2 111.81(11) 2 10_556 ?
O2 Sr1 O2 68.19(10) 12_556 10_556 ?
O2 Sr1 O2 111.81(10) 3 10_556 ?
O3 Sn1 O3 180.0 . 10 ?
O3 Sn1 O3 88.22(12) . 12 ?
O3 Sn1 O3 91.78(12) 10 12 ?
O3 Sn1 O3 91.78(12) . 2 ?
O3 Sn1 O3 88.22(12) 10 2 ?
O3 Sn1 O3 88.22(12) 12 2 ?
O3 Sn1 O3 88.22(12) . 11 ?
O3 Sn1 O3 91.78(12) 10 11 ?
O3 Sn1 O3 91.78(12) 12 11 ?
O3 Sn1 O3 180.00(17) 2 11 ?
O3 Sn1 O3 91.78(12) . 3 ?
O3 Sn1 O3 88.22(12) 10 3 ?
O3 Sn1 O3 180.0(2) 12 3 ?
O3 Sn1 O3 91.78(12) 2 3 ?
O3 Sn1 O3 88.22(12) 11 3 ?
O1 I1 O2 100.91(15) . . ?
O1 I1 O3 95.52(14) . . ?
O2 I1 O3 101.18(14) . . ?
O1 I1 Sr1 36.77(10) . 7_554 ?
O2 I1 Sr1 102.46(10) . 7_554 ?
O3 I1 Sr1 129.88(10) . 7_554 ?
I1 O1 Sr1 119.85(14) . 7_554 ?
I1 O2 Sr1 120.91(15) . . ?
I1 O3 Sn1 133.48(16) . . ?

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
O2 I1 O1 Sr1 96.26(16) . . . 7_554 ?
O3 I1 O1 Sr1 -161.21(15) . . . 7_554 ?
O1 I1 O2 Sr1 -176.89(15) . . . . ?
O3 I1 O2 Sr1 85.18(16) . . . . ?
Sr1 I1 O2 Sr1 -139.35(12) 7_554 . . . ?
O1 I1 O3 Sn1 -59.8(2) . . . . ?
O2 I1 O3 Sn1 42.5(2) . . . . ?
Sr1 I1 O3 Sn1 -74.3(2) 7_554 . . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.211

_shelx_res_file                  
; 
TITL 1111 in R3                  New: R-3 
    1111.res 
    created by SHELXL-2016/6 at 17:35:20 on 18-May-2020 
CELL  0.71073   10.8070   10.8070   11.0980    90.000    90.000   120.000 
ZERR  3           0.0070    0.0070    0.0070     0.000     0.000     0.000 
LATT 3 
SYMM             - Y ,          X - Y ,              Z 
SYMM         - X + Y ,            - X ,              Z 
SFAC I  O  Sn Sr 
UNIT 18  54  3  3 
L.S. 5 
ACTA 
BOND 
FMAP 2 
PLAN 4 
CONF 
WGHT    0.000000    6.077200 
EXTI    0.001277 
FVAR       0.04943 
SR1   4    0.000000    0.000000    0.500000    10.16667    0.00998    0.00998 = 
         0.02071    0.00000    0.00000    0.00499 
SN1   3    0.000000    0.000000    0.000000    10.16667    0.00710    0.00710 = 
         0.01086    0.00000    0.00000    0.00355 
I1    1    0.226464    0.266380    0.215837    11.00000    0.00759    0.00916 = 
         0.00868    0.00018    0.00016    0.00467 
O1    2    0.209092    0.385276    0.113716    11.00000    0.01595    0.01113 = 
         0.01198    0.00179   -0.00142    0.00809 
O2    2    0.061361    0.196789    0.299997    11.00000    0.00993    0.01562 = 
         0.01615   -0.00228    0.00311    0.00537 
O3    2    0.178617    0.121453    0.103766    11.00000    0.00921    0.01173 = 
         0.01297   -0.00341   -0.00327    0.00548 
HKLF 4 1  0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000 
  
  
  
  
REM  1111 in R3                  New: R-3 
REM R1 =  0.0172 for     543 Fo > 4sig(Fo)  and  0.0196 for all     576 data 
REM     42 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0000      6.0770 
  
REM Highest difference peak  0.870,  deepest hole -0.707,  1-sigma level  0.211 
Q1    1   0.0000  0.0000  0.4080  10.33333  0.05    0.87 
Q2    1   0.1834  0.2436  0.3154  11.00000  0.05    0.78 
Q3    1   0.2164  0.0796  0.1147  11.00000  0.05    0.77 
Q4    1   0.2656  0.0574  0.0662  11.00000  0.05    0.69 
;
_shelx_res_checksum              5640
