# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1892802'
loop_
_audit_author_name
_audit_author_address
SnBOF
;Xinjiang Technical Institute of Physics & Chemistry, CAS
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-02-26 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            'B7 F O12 Sn2'
_chemical_formula_weight         524.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.414(9)
_cell_length_b                   8.629(8)
_cell_length_c                   23.75(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.542(12)
_cell_angle_gamma                90
_cell_volume                     2130(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2959
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.69

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.268
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    4.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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            6407
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         27.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2463
_reflns_number_gt                2209
_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)+(0.0158P)²+2.3101P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2463
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Sn1 Sn 0.09585(2) 0.33173(3) 0.99469(2) 0.01221(7) Uani 1 1 d . . . . .
Sn2 Sn 0.13453(2) 0.56977(3) 0.83786(2) 0.01302(7) Uani 1 1 d . . . . .
B1 B 0.4052(3) 0.6665(4) 0.88576(16) 0.0104(7) Uani 1 1 d . . . . .
B2 B 0.0706(3) 0.9788(4) 0.92484(15) 0.0114(7) Uani 1 1 d . . . . .
B3 B 0.4076(3) 0.3799(4) 0.85939(16) 0.0115(7) Uani 1 1 d . . . . .
B4 B 0.2783(3) 0.2632(4) 0.77767(16) 0.0110(7) Uani 1 1 d . . . . .
B5 B 0.2999(3) 0.8727(4) 0.94240(15) 0.0110(7) Uani 1 1 d . . . . .
B6 B 0.5678(4) 0.7194(4) 0.81924(16) 0.0127(8) Uani 1 1 d . . . . .
B7 B 0.3198(4) 0.5043(4) 0.72143(16) 0.0131(8) Uani 1 1 d . . . . .
O1 O 0.3484(2) 0.5249(3) 0.85696(9) 0.0097(4) Uani 1 1 d . . . . .
O2 O 0.4655(2) 0.7684(3) 0.84579(9) 0.0124(5) Uani 1 1 d . . . . .
O3 O 0.0060(2) 0.1177(3) 0.92959(9) 0.0115(5) Uani 1 1 d . . . . .
O4 O 0.1919(2) 0.9656(3) 0.95001(10) 0.0154(5) Uani 1 1 d . . . . .
O5 O 0.3678(2) 0.2602(3) 0.82722(10) 0.0168(5) Uani 1 1 d . . . . .
O6 O 0.0122(2) 0.8553(3) 0.89748(10) 0.0127(5) Uani 1 1 d . . . . .
O7 O 0.5928(3) 0.5627(3) 0.81475(12) 0.0263(7) Uani 1 1 d . . . . .
O8 O 0.2958(2) 0.7461(3) 0.90818(9) 0.0119(5) Uani 1 1 d . . . . .
O9 O -0.0916(2) 0.4207(3) 0.97273(11) 0.0185(5) Uani 1 1 d . . . . .
O10 O 0.6503(2) 0.8238(2) 0.79615(9) 0.0101(5) Uani 1 1 d . . . . .
O11 O 0.3259(2) 0.3518(3) 0.73240(10) 0.0164(5) Uani 1 1 d . . . . .
O12 O 0.2357(2) 0.6037(2) 0.74409(9) 0.0094(4) Uani 1 1 d . . . . .
F1 F 0.1533(2) 0.4266(2) 0.92056(9) 0.0257(5) 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 F1 2.063(2) . ?
Sn1 O9 2.132(3) . ?
Sn1 O9 2.273(3) 5_567 ?
Sn1 O3 2.549(3) . ?
Sn2 O1 2.279(3) . ?
Sn2 F1 2.318(3) . ?
Sn2 O10 2.352(3) 3_445 ?
Sn2 O12 2.539(3) . ?
B1 O8 1.458(4) . ?
B1 O2 1.464(4) . ?
B1 O3 1.493(4) 3 ?
B1 O1 1.503(4) . ?
B2 O4 1.369(4) . ?
B2 O6 1.370(4) . ?
B2 O3 1.383(4) 1_565 ?
B3 O5 1.335(5) . ?
B3 O6 1.389(4) 3_545 ?
B3 O1 1.395(4) . ?
B4 O11 1.432(4) . ?
B4 O5 1.456(4) . ?
B4 O12 1.475(4) 4_546 ?
B4 O10 1.522(4) 3_445 ?
B5 O8 1.361(4) . ?
B5 O9 1.366(4) 3 ?
B5 O4 1.402(4) . ?
B6 O2 1.339(4) . ?
B6 O10 1.382(4) . ?
B6 O7 1.383(5) . ?
B7 O11 1.342(4) . ?
B7 O12 1.361(4) . ?
B7 O7 1.385(4) 2_656 ?

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
F1 Sn1 O9 87.57(10) . . ?
F1 Sn1 O9 86.00(10) . 5_567 ?
O9 Sn1 O9 73.03(10) . 5_567 ?
F1 Sn1 O3 83.40(10) . . ?
O9 Sn1 O3 79.41(9) . . ?
O9 Sn1 O3 150.82(8) 5_567 . ?
O1 Sn2 F1 73.19(8) . . ?
O1 Sn2 O10 80.66(8) . 3_445 ?
F1 Sn2 O10 82.64(10) . 3_445 ?
O1 Sn2 O12 74.97(8) . . ?
F1 Sn2 O12 141.90(8) . . ?
O10 Sn2 O12 71.99(8) 3_445 . ?
O8 B1 O2 109.3(3) . . ?
O8 B1 O3 114.2(3) . 3 ?
O2 B1 O3 108.1(3) . 3 ?
O8 B1 O1 104.8(3) . . ?
O2 B1 O1 111.4(3) . . ?
O3 B1 O1 109.1(3) 3 . ?
O4 B2 O6 120.9(3) . . ?
O4 B2 O3 118.5(3) . 1_565 ?
O6 B2 O3 120.6(3) . 1_565 ?
O5 B3 O6 117.3(3) . 3_545 ?
O5 B3 O1 123.3(3) . . ?
O6 B3 O1 119.4(3) 3_545 . ?
O11 B4 O5 112.5(3) . . ?
O11 B4 O12 105.5(3) . 4_546 ?
O5 B4 O12 108.1(3) . 4_546 ?
O11 B4 O10 112.5(3) . 3_445 ?
O5 B4 O10 107.6(3) . 3_445 ?
O12 B4 O10 110.6(3) 4_546 3_445 ?
O8 B5 O9 123.5(3) . 3 ?
O8 B5 O4 122.7(3) . . ?
O9 B5 O4 113.7(3) 3 . ?
O2 B6 O10 120.9(3) . . ?
O2 B6 O7 120.3(3) . . ?
O10 B6 O7 118.8(3) . . ?
O11 B7 O12 124.4(3) . . ?
O11 B7 O7 116.9(3) . 2_656 ?
O12 B7 O7 118.7(3) . 2_656 ?
B3 O1 B1 123.4(3) . . ?
B3 O1 Sn2 125.8(2) . . ?
B1 O1 Sn2 107.73(18) . . ?
B6 O2 B1 120.1(3) . . ?
B2 O3 B1 120.8(3) 1_545 3_445 ?
B2 O3 Sn1 121.0(2) 1_545 . ?
B1 O3 Sn1 115.77(19) 3_445 . ?
B2 O4 B5 135.8(3) . . ?
B3 O5 B4 127.5(3) . . ?
B2 O6 B3 119.8(3) . 3_455 ?
B6 O7 B7 122.5(3) . 2_656 ?
B5 O8 B1 126.9(3) . . ?
B5 O9 Sn1 137.3(2) 3_445 . ?
B5 O9 Sn1 115.6(2) 3_445 5_567 ?
Sn1 O9 Sn1 106.97(10) . 5_567 ?
B6 O10 B4 117.9(3) . 3 ?
B6 O10 Sn2 111.1(2) . 3 ?
B4 O10 Sn2 121.11(18) 3 3 ?
B7 O11 B4 130.9(3) . . ?
B7 O12 B4 120.1(3) . 4_556 ?
B7 O12 Sn2 125.9(2) . . ?
B4 O12 Sn2 112.18(18) 4_556 . ?
Sn1 F1 Sn2 157.03(12) . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.134



