# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 2073703'
loop_
_audit_author_name
_audit_author_address
'Zixiu Lu'
;Xinjiang Technical Institute of Physics  Chemistry
China
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_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         'Br6 O11 Sn14'
_chemical_formula_sum            'Br6 O11 Sn14'
_chemical_formula_weight         2317.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1900(2)
_cell_length_b                   9.1951(3)
_cell_length_c                   19.4773(5)
_cell_angle_alpha                81.3410(10)
_cell_angle_beta                 89.7290(10)
_cell_angle_gamma                60.0890(10)
_cell_volume                     1405.64(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.759
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3866
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1235 before and 0.0626 after correction. 
The Ratio of minimum to maximum transmission is 0.5184. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.475
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40086
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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                6142
_reflns_number_total             6975
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40B (?, 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    'Bruker SHELXTL'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.00129(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.153
_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)+(0.0072P)²+6.4562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
; 
;
_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
Sn1 Sn 0.73633(5) 0.09019(5) 0.74745(2) 0.01540(9) Uani 1 1 d . . . . .
Sn2 Sn 0.56450(5) 0.79435(5) 0.74862(2) 0.01563(9) Uani 1 1 d . . . . .
Sn3 Sn 0.16912(5) 0.91270(5) 0.74973(2) 0.01469(9) Uani 1 1 d . . . . .
Sn4 Sn 0.03352(5) 0.61954(5) 0.75383(2) 0.01551(9) Uani 1 1 d . . . . .
Sn5 Sn 0.85516(5) 0.36928(5) 0.74663(2) 0.01418(9) Uani 1 1 d . . . . .
Sn6 Sn 0.31174(5) 0.22284(5) 0.75355(2) 0.01440(9) Uani 1 1 d . . . . .
Sn7 Sn 0.42629(6) 0.53643(6) 0.66746(2) 0.02034(10) Uani 1 1 d . . . . .
Sn8 Sn 0.46223(6) 0.46817(6) 0.83249(2) 0.02054(10) Uani 1 1 d . . . . .
Sn9 Sn 0.17816(6) 0.30420(6) 0.92896(2) 0.01952(10) Uani 1 1 d . . . . .
Sn10 Sn 0.83379(6) 0.27076(6) 0.57205(2) 0.01816(9) Uani 1 1 d . . . . .
Sn11 Sn 0.90517(5) 0.12754(5) 0.92114(2) 0.01782(9) Uani 1 1 d . . . . .
Sn12 Sn 1.28795(6) 0.00031(5) 0.57297(2) 0.01952(10) Uani 1 1 d . . . . .
Sn13 Sn 1.10901(6) 0.45034(5) 0.57907(2) 0.01783(9) Uani 1 1 d . . . . .
Sn14 Sn 0.36221(6) 0.85070(5) 0.92563(2) 0.01834(9) Uani 1 1 d . . . . .
O1 O 0.3821(5) 0.8146(5) 0.8213(2) 0.0150(8) Uani 1 1 d . . . . .
O2 O 0.5904(5) 0.5451(5) 0.7487(2) 0.0117(8) Uani 1 1 d . . . . .
O3 O 1.0792(5) 0.2318(5) 0.5969(2) 0.0171(9) Uani 1 1 d . . . . .
O4 O 0.3514(5) 0.8766(5) 0.6779(2) 0.0146(8) Uani 1 1 d . . . . .
O5 O 0.1961(5) 0.3918(5) 0.8248(2) 0.0145(8) Uani 1 1 d . . . . .
O6 O 0.1458(5) 1.1025(5) 0.9024(2) 0.0155(8) Uani 1 1 d . . . . .
O7 O 0.4882(5) 0.3117(5) 0.7505(2) 0.0138(8) Uani 1 1 d . . . . .
O8 O 0.2566(5) 0.6470(5) 0.7507(2) 0.0130(8) Uani 1 1 d . . . . .
O9 O 0.7722(6) 0.2679(5) 0.6757(2) 0.0165(9) Uani 1 1 d . . . . .
O10 O 0.8064(5) 0.2051(5) 0.8181(2) 0.0152(8) Uani 1 1 d . . . . .
O11 O 0.1641(5) 0.4500(5) 0.6819(2) 0.0149(8) Uani 1 1 d . . . . .
Br1 Br 0.55408(9) 1.02580(9) 0.90321(4) 0.02444(14) Uani 1 1 d . . . . .
Br2 Br 1.00193(9) -0.09933(8) 0.59723(4) 0.02421(14) Uani 1 1 d . . . . .
Br3 Br -0.18683(9) 0.50304(8) 0.90212(4) 0.02487(14) Uani 1 1 d . . . . .
Br4 Br 0.74671(9) 0.64256(8) 0.59795(4) 0.02460(14) Uani 1 1 d . . . . .
Br5 Br 1.06664(9) -0.22990(8) 0.90156(3) 0.02449(14) Uani 1 1 d . . . . .
Br6 Br 1.48034(9) 0.16281(9) 0.59766(4) 0.02472(14) Uani 1 1 d . . . . .


_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
Sn1 O7 2.180(4) . ?
Sn1 O9 2.139(4) . ?
Sn1 O10 2.133(4) . ?
Sn2 O1 2.143(4) . ?
Sn2 O2 2.183(4) . ?
Sn2 O4 2.131(4) . ?
Sn3 O1 2.115(4) . ?
Sn3 O4 2.107(4) . ?
Sn3 O8 2.155(4) . ?
Sn4 O5 2.135(4) . ?
Sn4 O8 2.186(4) . ?
Sn4 O11 2.147(4) . ?
Sn5 O2 2.152(4) . ?
Sn5 O9 2.113(4) . ?
Sn5 O10 2.111(4) . ?
Sn6 O5 2.112(4) . ?
Sn6 O7 2.146(4) . ?
Sn6 O11 2.113(4) . ?
Sn7 O2 2.229(4) . ?
Sn7 O7 2.245(4) . ?
Sn7 O8 2.233(4) . ?
Sn8 O2 2.239(4) . ?
Sn8 O7 2.242(4) . ?
Sn8 O8 2.226(4) . ?
Sn9 O5 2.104(4) . ?
Sn9 O6 2.153(4) 1_545 ?
Sn9 Br3 2.9120(9) . ?
Sn10 O3 2.145(4) . ?
Sn10 O9 2.094(4) . ?
Sn10 Br2 2.9102(8) . ?
Sn11 O6 2.141(4) 1_645 ?
Sn11 O10 2.074(4) . ?
Sn11 Br5 2.9424(8) . ?
Sn12 O3 2.155(4) . ?
Sn12 O4 2.111(4) 1_645 ?
Sn12 Br6 2.9067(8) . ?
Sn13 O3 2.138(4) . ?
Sn13 O11 2.067(4) 1_655 ?
Sn13 Br4 2.9428(8) . ?
Sn14 O1 2.101(4) . ?
Sn14 O6 2.150(4) . ?
Sn14 Br1 2.9162(8) . ?
O4 Sn12 2.111(4) 1_465 ?
O6 Sn9 2.153(4) 1_565 ?
O6 Sn11 2.141(4) 1_465 ?
O11 Sn13 2.067(4) 1_455 ?

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
O9 Sn1 O7 82.96(16) . . ?
O10 Sn1 O7 82.17(16) . . ?
O10 Sn1 O9 79.56(15) . . ?
O1 Sn2 O2 82.27(15) . . ?
O4 Sn2 O1 80.16(16) . . ?
O4 Sn2 O2 82.59(15) . . ?
O1 Sn3 O8 83.09(15) . . ?
O4 Sn3 O1 81.36(16) . . ?
O4 Sn3 O8 84.11(16) . . ?
O5 Sn4 O8 82.83(15) . . ?
O5 Sn4 O11 79.70(15) . . ?
O11 Sn4 O8 81.97(15) . . ?
O9 Sn5 O2 83.92(16) . . ?
O10 Sn5 O2 83.79(16) . . ?
O10 Sn5 O9 80.64(15) . . ?
O5 Sn6 O7 84.26(16) . . ?
O5 Sn6 O11 81.00(15) . . ?
O11 Sn6 O7 83.36(16) . . ?
O2 Sn7 O7 75.37(14) . . ?
O2 Sn7 O8 75.33(14) . . ?
O8 Sn7 O7 75.39(14) . . ?
O2 Sn8 O7 75.22(14) . . ?
O8 Sn8 O2 75.26(15) . . ?
O8 Sn8 O7 75.59(14) . . ?
O5 Sn9 O6 93.30(16) . 1_545 ?
O5 Sn9 Br3 88.19(12) . . ?
O6 Sn9 Br3 83.40(11) 1_545 . ?
O3 Sn10 Br2 84.74(11) . . ?
O9 Sn10 O3 93.97(17) . . ?
O9 Sn10 Br2 88.84(11) . . ?
O6 Sn11 Br5 84.82(11) 1_645 . ?
O10 Sn11 O6 96.98(16) . 1_645 ?
O10 Sn11 Br5 89.72(11) . . ?
O3 Sn12 Br6 83.41(11) . . ?
O4 Sn12 O3 94.08(16) 1_645 . ?
O4 Sn12 Br6 88.68(11) 1_645 . ?
O3 Sn13 Br4 84.92(12) . . ?
O11 Sn13 O3 97.19(16) 1_655 . ?
O11 Sn13 Br4 90.01(12) 1_655 . ?
O1 Sn14 O6 94.33(16) . . ?
O1 Sn14 Br1 89.61(11) . . ?
O6 Sn14 Br1 84.55(11) . . ?
Sn3 O1 Sn2 98.80(17) . . ?
Sn14 O1 Sn2 132.8(2) . . ?
Sn14 O1 Sn3 122.6(2) . . ?
Sn2 O2 Sn7 115.31(17) . . ?
Sn2 O2 Sn8 114.74(16) . . ?
Sn5 O2 Sn2 106.38(17) . . ?
Sn5 O2 Sn7 114.49(16) . . ?
Sn5 O2 Sn8 115.45(17) . . ?
Sn7 O2 Sn8 90.29(14) . . ?
Sn10 O3 Sn12 115.59(18) . . ?
Sn13 O3 Sn10 117.3(2) . . ?
Sn13 O3 Sn12 115.64(19) . . ?
Sn3 O4 Sn2 99.42(17) . . ?
Sn3 O4 Sn12 122.69(19) . 1_465 ?
Sn12 O4 Sn2 132.5(2) 1_465 . ?
Sn6 O5 Sn4 99.77(16) . . ?
Sn9 O5 Sn4 132.3(2) . . ?
Sn9 O5 Sn6 121.68(18) . . ?
Sn11 O6 Sn9 114.87(18) 1_465 1_565 ?
Sn11 O6 Sn14 117.11(18) 1_465 . ?
Sn14 O6 Sn9 115.90(19) . 1_565 ?
Sn1 O7 Sn7 114.43(18) . . ?
Sn1 O7 Sn8 116.42(18) . . ?
Sn6 O7 Sn1 106.51(16) . . ?
Sn6 O7 Sn7 115.48(18) . . ?
Sn6 O7 Sn8 113.97(18) . . ?
Sn8 O7 Sn7 89.81(14) . . ?
Sn3 O8 Sn4 106.56(17) . . ?
Sn3 O8 Sn7 114.39(17) . . ?
Sn3 O8 Sn8 114.92(17) . . ?
Sn4 O8 Sn7 115.84(17) . . ?
Sn4 O8 Sn8 114.40(17) . . ?
Sn8 O8 Sn7 90.53(15) . . ?
Sn5 O9 Sn1 99.68(16) . . ?
Sn10 O9 Sn1 132.18(19) . . ?
Sn10 O9 Sn5 121.9(2) . . ?
Sn5 O10 Sn1 99.95(16) . . ?
Sn11 O10 Sn1 133.2(2) . . ?
Sn11 O10 Sn5 122.24(19) . . ?
Sn6 O11 Sn4 99.32(16) . . ?
Sn13 O11 Sn4 133.4(2) 1_455 . ?
Sn13 O11 Sn6 122.49(19) 1_455 . ?

_olex2_submission_special_instructions 'No special instructions were received'
