# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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. 
# 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc211jl7
_database_code_depnum_ccdc_archive 'CCDC 1878308'
loop_
_audit_author_name
_audit_author_address
'Guang Peng'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2019-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Li4Sr5[B12O24(OH2)2](IO3)2
_chemical_name_common            Li4Sr5[B12O24(OH2)2](IO3)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B12 H4 I2 Li4 O32 Sr5'
_chemical_formula_weight         1365.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
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'
Sr Sr -1.5307 3.2498 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   14.245(8)
_cell_length_b                   11.239(5)
_cell_length_c                   9.215(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.625(7)
_cell_angle_gamma                90
_cell_volume                     1228.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1898
_cell_measurement_theta_min      2.4960
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    13.446
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_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  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            4900
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1472
_reflns_number_gt                1367
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0246P)²+0.4350P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1472
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.21357(3) 0.20242(3) 0.73739(4) 0.00753(10) Uani 1 1 d . . . . .
Sr2 Sr 0.500000 0.000000 0.500000 0.01187(16) Uani 1 4 d S T P . .
I1 I 0.22075(2) 0.000000 0.42091(4) 0.00505(9) Uani 1 2 d S T P . .
B1 B 0.3957(3) 0.1121(4) 1.1219(5) 0.0071(8) Uani 1 1 d . . . . .
B2 B 0.2095(4) 0.000000 0.9974(7) 0.0052(11) Uani 1 2 d S T P . .
B3 B 0.500000 0.2148(5) 1.000000 0.0073(11) Uani 1 2 d S T P . .
B4 B -0.0288(3) -0.2146(4) 0.7139(5) 0.0074(8) Uani 1 1 d . . . . .
O1 O 0.0523(2) 0.2962(2) 0.7372(3) 0.0074(5) Uani 1 1 d . . . . .
O2 O 0.2694(3) 0.000000 0.6503(4) 0.0066(7) Uani 1 2 d S T P . .
O3 O 0.27463(19) 0.1090(2) 1.0529(3) 0.0077(5) Uani 1 1 d . . . . .
O4 O 0.1360(3) 0.000000 0.7958(4) 0.0073(7) Uani 1 2 d S T P . .
H4 H 0.065024 0.000000 0.772699 0.009 Uiso 1 2 d R U P . .
O5 O -0.1292(3) 0.000000 0.9485(4) 0.0082(7) Uani 1 2 d S T P . .
H5 H -0.165985 0.000000 0.833728 0.010 Uiso 1 2 d R U P . .
O6 O 0.4531(3) 0.000000 1.2024(4) 0.0070(7) Uani 1 2 d S T P . .
O7 O 0.4097(2) 0.1409(2) 0.9802(3) 0.0086(5) Uani 1 1 d . . . . .
O8 O 0.3143(2) 0.1186(2) 0.4405(3) 0.0118(6) Uani 1 1 d . . . . .
O9 O -0.0518(2) -0.2089(2) 0.8425(3) 0.0081(5) Uani 1 1 d . . . . .
O10 O -0.0772(2) -0.1383(2) 0.5787(3) 0.0093(5) Uani 1 1 d . . . . .
Li1 Li 0.4196(7) 0.000000 0.8402(11) 0.0092(17) Uani 1 2 d S T P . .
Li2 Li 0.000000 0.000000 0.500000 0.037(4) Uani 1 4 d S T P . .
Li3 Li 0.000000 0.0787(17) 1.000000 0.016(4) Uani 0.5 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
Sr1 O8 2.484(3) 7_556 ?
Sr1 O7 2.523(3) . ?
Sr1 O1 2.527(3) . ?
Sr1 O10 2.552(3) 5_556 ?
Sr1 O2 2.676(2) . ?
Sr1 O4 2.710(2) . ?
Sr1 O3 2.741(3) . ?
Sr1 O3 2.810(3) 7_557 ?
Sr1 O9 3.084(3) 3 ?
Sr1 B1 3.183(4) . ?
Sr1 B1 3.269(4) 7_557 ?
Sr1 B2 3.328(4) . ?
Sr2 O6 2.437(4) 5_657 ?
Sr2 O6 2.437(4) 1_554 ?
Sr2 O8 2.733(3) . ?
Sr2 O8 2.733(3) 6 ?
Sr2 O8 2.733(3) 2_656 ?
Sr2 O8 2.733(3) 5_656 ?
Sr2 O1 2.962(3) 8 ?
Sr2 O1 2.962(3) 4_546 ?
Sr2 O1 2.962(3) 7_556 ?
Sr2 O1 2.962(3) 3_545 ?
Sr2 B1 3.194(4) 6_554 ?
Sr2 B1 3.194(4) 2_657 ?
I1 O8 1.822(2) . ?
I1 O8 1.822(2) 6 ?
I1 O2 1.823(3) . ?
I1 Li1 3.291(9) . ?
B1 O6 1.461(4) . ?
B1 O7 1.463(5) . ?
B1 O3 1.471(4) . ?
B1 O1 1.493(5) 7_557 ?
B1 Li1 2.760(9) 5_657 ?
B2 O3 1.449(4) 6 ?
B2 O3 1.449(4) . ?
B2 O5 1.479(6) 5_557 ?
B2 O4 1.547(6) . ?
B3 O7 1.454(4) . ?
B3 O7 1.454(4) 2_657 ?
B3 O9 1.483(4) 4_557 ?
B3 O9 1.483(4) 3 ?
B3 Li3 2.321(19) 7_557 ?
B3 Li1 2.727(6) . ?
B3 Li1 2.727(6) 5_657 ?
B4 O10 1.346(5) . ?
B4 O1 1.395(4) 6 ?
B4 O9 1.397(5) . ?
O2 Li1 1.869(9) . ?
O4 Li2 2.309(3) . ?
O5 Li3 1.852(9) . ?
O5 Li3 1.852(9) 5_557 ?
O6 Li1 2.058(9) 5_657 ?
O7 Li1 2.095(6) . ?
O7 Li1 2.589(7) 5_657 ?
O9 Li3 1.899(15) 5_557 ?
O10 Li2 2.244(2) . ?
Li1 Li1 2.539(17) 5_657 ?
Li3 Li3 1.77(4) 5_557 ?

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
O8 Sr1 O7 120.05(8) 7_556 . ?
O8 Sr1 O1 81.30(8) 7_556 . ?
O7 Sr1 O1 132.45(8) . . ?
O8 Sr1 O10 74.50(9) 7_556 5_556 ?
O7 Sr1 O10 134.76(8) . 5_556 ?
O1 Sr1 O10 89.98(8) . 5_556 ?
O8 Sr1 O2 117.12(9) 7_556 . ?
O7 Sr1 O2 70.48(9) . . ?
O1 Sr1 O2 140.87(8) . . ?
O10 Sr1 O2 65.32(9) 5_556 . ?
O8 Sr1 O4 151.29(9) 7_556 . ?
O7 Sr1 O4 88.12(9) . . ?
O1 Sr1 O4 83.10(9) . . ?
O10 Sr1 O4 81.56(9) 5_556 . ?
O2 Sr1 O4 64.37(9) . . ?
O8 Sr1 O3 148.34(8) 7_556 . ?
O7 Sr1 O3 53.81(7) . . ?
O1 Sr1 O3 85.11(7) . . ?
O10 Sr1 O3 134.16(8) 5_556 . ?
O2 Sr1 O3 91.16(8) . . ?
O4 Sr1 O3 52.60(8) . . ?
O8 Sr1 O3 76.70(9) 7_556 7_557 ?
O7 Sr1 O3 88.96(8) . 7_557 ?
O1 Sr1 O3 52.69(7) . 7_557 ?
O10 Sr1 O3 135.71(8) 5_556 7_557 ?
O2 Sr1 O3 158.93(9) . 7_557 ?
O4 Sr1 O3 111.86(8) . 7_557 ?
O3 Sr1 O3 72.32(9) . 7_557 ?
O8 Sr1 O9 72.25(7) 7_556 3 ?
O7 Sr1 O9 48.29(7) . 3 ?
O1 Sr1 O9 133.78(8) . 3 ?
O10 Sr1 O9 117.23(7) 5_556 3 ?
O2 Sr1 O9 85.33(8) . 3 ?
O4 Sr1 O9 134.33(8) . 3 ?
O3 Sr1 O9 97.95(7) . 3 ?
O3 Sr1 O9 84.17(7) 7_557 3 ?
O8 Sr1 B1 136.60(9) 7_556 . ?
O7 Sr1 B1 26.63(9) . . ?
O1 Sr1 B1 108.30(9) . . ?
O10 Sr1 B1 144.76(9) 5_556 . ?
O2 Sr1 B1 82.45(10) . . ?
O4 Sr1 B1 71.46(10) . . ?
O3 Sr1 B1 27.48(8) . . ?
O3 Sr1 B1 76.90(9) 7_557 . ?
O9 Sr1 B1 71.33(8) 3 . ?
O8 Sr1 B1 78.95(10) 7_556 7_557 ?
O7 Sr1 B1 111.09(10) . 7_557 ?
O1 Sr1 B1 26.06(9) . 7_557 ?
O10 Sr1 B1 113.83(9) 5_556 7_557 ?
O2 Sr1 B1 161.28(9) . 7_557 ?
O4 Sr1 B1 96.92(10) . 7_557 ?
O3 Sr1 B1 76.38(9) . 7_557 ?
O3 Sr1 B1 26.67(8) 7_557 7_557 ?
O9 Sr1 B1 109.91(9) 3 7_557 ?
B1 Sr1 B1 92.02(10) . 7_557 ?
O8 Sr1 B2 165.61(9) 7_556 . ?
O7 Sr1 B2 68.08(11) . . ?
O1 Sr1 B2 84.68(10) . . ?
O10 Sr1 B2 108.85(10) 5_556 . ?
O2 Sr1 B2 76.19(9) . . ?
O4 Sr1 B2 27.32(10) . . ?
O3 Sr1 B2 25.33(9) . . ?
O3 Sr1 B2 92.22(9) 7_557 . ?
O9 Sr1 B2 116.26(10) 3 . ?
B1 Sr1 B2 46.30(11) . . ?
B1 Sr1 B2 87.04(10) 7_557 . ?
O6 Sr2 O6 180.0 5_657 1_554 ?
O6 Sr2 O8 81.81(8) 5_657 . ?
O6 Sr2 O8 98.19(8) 1_554 . ?
O6 Sr2 O8 81.81(8) 5_657 6 ?
O6 Sr2 O8 98.19(8) 1_554 6 ?
O8 Sr2 O8 58.40(11) . 6 ?
O6 Sr2 O8 98.19(8) 5_657 2_656 ?
O6 Sr2 O8 81.81(8) 1_554 2_656 ?
O8 Sr2 O8 121.60(11) . 2_656 ?
O8 Sr2 O8 180.0 6 2_656 ?
O6 Sr2 O8 98.19(8) 5_657 5_656 ?
O6 Sr2 O8 81.81(8) 1_554 5_656 ?
O8 Sr2 O8 180.0 . 5_656 ?
O8 Sr2 O8 121.60(11) 6 5_656 ?
O8 Sr2 O8 58.40(11) 2_656 5_656 ?
O6 Sr2 O1 50.90(5) 5_657 8 ?
O6 Sr2 O1 129.10(5) 1_554 8 ?
O8 Sr2 O1 65.85(7) . 8 ?
O8 Sr2 O1 110.19(7) 6 8 ?
O8 Sr2 O1 69.81(7) 2_656 8 ?
O8 Sr2 O1 114.16(7) 5_656 8 ?
O6 Sr2 O1 129.10(5) 5_657 4_546 ?
O6 Sr2 O1 50.90(5) 1_554 4_546 ?
O8 Sr2 O1 114.16(7) . 4_546 ?
O8 Sr2 O1 69.81(7) 6 4_546 ?
O8 Sr2 O1 110.19(7) 2_656 4_546 ?
O8 Sr2 O1 65.84(7) 5_656 4_546 ?
O1 Sr2 O1 180.0 8 4_546 ?
O6 Sr2 O1 129.10(5) 5_657 7_556 ?
O6 Sr2 O1 50.90(5) 1_554 7_556 ?
O8 Sr2 O1 69.81(7) . 7_556 ?
O8 Sr2 O1 114.16(7) 6 7_556 ?
O8 Sr2 O1 65.84(7) 2_656 7_556 ?
O8 Sr2 O1 110.19(7) 5_656 7_556 ?
O1 Sr2 O1 78.72(10) 8 7_556 ?
O1 Sr2 O1 101.28(10) 4_546 7_556 ?
O6 Sr2 O1 50.90(5) 5_657 3_545 ?
O6 Sr2 O1 129.10(5) 1_554 3_545 ?
O8 Sr2 O1 110.19(7) . 3_545 ?
O8 Sr2 O1 65.84(7) 6 3_545 ?
O8 Sr2 O1 114.16(7) 2_656 3_545 ?
O8 Sr2 O1 69.81(7) 5_656 3_545 ?
O1 Sr2 O1 101.28(10) 8 3_545 ?
O1 Sr2 O1 78.72(10) 4_546 3_545 ?
O1 Sr2 O1 180.0 7_556 3_545 ?
O6 Sr2 B1 154.11(8) 5_657 6_554 ?
O6 Sr2 B1 25.89(8) 1_554 6_554 ?
O8 Sr2 B1 99.19(9) . 6_554 ?
O8 Sr2 B1 76.98(9) 6 6_554 ?
O8 Sr2 B1 103.02(9) 2_656 6_554 ?
O8 Sr2 B1 80.81(9) 5_656 6_554 ?
O1 Sr2 B1 152.25(8) 8 6_554 ?
O1 Sr2 B1 27.75(8) 4_546 6_554 ?
O1 Sr2 B1 74.05(9) 7_556 6_554 ?
O1 Sr2 B1 105.95(9) 3_545 6_554 ?
O6 Sr2 B1 25.89(8) 5_657 2_657 ?
O6 Sr2 B1 154.11(8) 1_554 2_657 ?
O8 Sr2 B1 80.81(9) . 2_657 ?
O8 Sr2 B1 103.02(9) 6 2_657 ?
O8 Sr2 B1 76.98(9) 2_656 2_657 ?
O8 Sr2 B1 99.19(9) 5_656 2_657 ?
O1 Sr2 B1 27.75(8) 8 2_657 ?
O1 Sr2 B1 152.25(8) 4_546 2_657 ?
O1 Sr2 B1 105.95(9) 7_556 2_657 ?
O1 Sr2 B1 74.05(9) 3_545 2_657 ?
B1 Sr2 B1 180.00(10) 6_554 2_657 ?
O8 I1 O8 94.08(17) . 6 ?
O8 I1 O2 95.59(10) . . ?
O8 I1 O2 95.59(10) 6 . ?
O8 I1 Li1 77.11(13) . . ?
O8 I1 Li1 77.11(13) 6 . ?
O2 I1 Li1 27.33(18) . . ?
O8 I1 Sr2 47.10(8) . . ?
O8 I1 Sr2 47.10(8) 6 . ?
O2 I1 Sr2 95.54(10) . . ?
Li1 I1 Sr2 68.22(15) . . ?
O8 I1 Sr1 79.17(8) . . ?
O8 I1 Sr1 134.53(8) 6 . ?
O2 I1 Sr1 41.76(5) . . ?
Li1 I1 Sr1 57.49(11) . . ?
Sr2 I1 Sr1 110.093(12) . . ?
O8 I1 Sr1 134.53(8) . 6 ?
O8 I1 Sr1 79.16(8) 6 6 ?
O2 I1 Sr1 41.76(5) . 6 ?
Li1 I1 Sr1 57.49(11) . 6 ?
Sr2 I1 Sr1 110.094(12) . 6 ?
Sr1 I1 Sr1 74.83(4) . 6 ?
O8 I1 Sr1 110.21(9) . 4_546 ?
O8 I1 Sr1 27.12(8) 6 4_546 ?
O2 I1 Sr1 114.27(4) . 4_546 ?
Li1 I1 Sr1 101.95(8) . 4_546 ?
Sr2 I1 Sr1 67.514(13) . 4_546 ?
Sr1 I1 Sr1 155.977(10) . 4_546 ?
Sr1 I1 Sr1 83.55(3) 6 4_546 ?
O8 I1 Sr1 27.12(8) . 7_556 ?
O8 I1 Sr1 110.21(9) 6 7_556 ?
O2 I1 Sr1 114.27(4) . 7_556 ?
Li1 I1 Sr1 101.95(8) . 7_556 ?
Sr2 I1 Sr1 67.514(14) . 7_556 ?
Sr1 I1 Sr1 83.55(3) . 7_556 ?
Sr1 I1 Sr1 155.977(10) 6 7_556 ?
Sr1 I1 Sr1 115.15(3) 4_546 7_556 ?
O6 B1 O7 109.2(3) . . ?
O6 B1 O3 113.0(3) . . ?
O7 B1 O3 109.1(3) . . ?
O6 B1 O1 106.5(3) . 7_557 ?
O7 B1 O1 112.1(3) . 7_557 ?
O3 B1 O1 106.9(3) . 7_557 ?
O6 B1 Li1 46.8(2) . 5_657 ?
O7 B1 Li1 67.8(2) . 5_657 ?
O3 B1 Li1 148.3(3) . 5_657 ?
O1 B1 Li1 103.0(3) 7_557 5_657 ?
O6 B1 Sr1 136.2(2) . . ?
O7 B1 Sr1 50.65(16) . . ?
O3 B1 Sr1 59.26(17) . . ?
O1 B1 Sr1 117.0(2) 7_557 . ?
Li1 B1 Sr1 114.7(2) 5_657 . ?
O6 B1 Sr2 46.72(17) . 1_556 ?
O7 B1 Sr2 148.2(2) . 1_556 ?
O3 B1 Sr2 100.8(2) . 1_556 ?
O1 B1 Sr2 67.46(18) 7_557 1_556 ?
Li1 B1 Sr2 81.19(19) 5_657 1_556 ?
Sr1 B1 Sr2 160.06(13) . 1_556 ?
O6 B1 Sr1 127.2(2) . 7_557 ?
O7 B1 Sr1 123.0(2) . 7_557 ?
O3 B1 Sr1 59.00(16) . 7_557 ?
O1 B1 Sr1 48.04(15) 7_557 7_557 ?
Li1 B1 Sr1 150.6(2) 5_657 7_557 ?
Sr1 B1 Sr1 87.98(10) . 7_557 ?
Sr2 B1 Sr1 81.66(10) 1_556 7_557 ?
O3 B2 O3 115.5(4) 6 . ?
O3 B2 O5 110.2(3) 6 5_557 ?
O3 B2 O5 110.2(3) . 5_557 ?
O3 B2 O4 107.4(3) 6 . ?
O3 B2 O4 107.4(3) . . ?
O5 B2 O4 105.6(4) 5_557 . ?
O3 B2 Sr1 54.03(17) 6 6 ?
O3 B2 Sr1 124.7(3) . 6 ?
O5 B2 Sr1 124.58(17) 5_557 6 ?
O4 B2 Sr1 53.51(13) . 6 ?
O3 B2 Sr1 124.7(3) 6 . ?
O3 B2 Sr1 54.03(17) . . ?
O5 B2 Sr1 124.58(17) 5_557 . ?
O4 B2 Sr1 53.51(13) . . ?
Sr1 B2 Sr1 86.25(13) 6 . ?
O7 B3 O7 110.4(4) . 2_657 ?
O7 B3 O9 112.31(13) . 4_557 ?
O7 B3 O9 106.29(13) 2_657 4_557 ?
O7 B3 O9 106.29(13) . 3 ?
O7 B3 O9 112.31(13) 2_657 3 ?
O9 B3 O9 109.3(4) 4_557 3 ?
O7 B3 Li3 124.8(2) . 7_557 ?
O7 B3 Li3 124.8(2) 2_657 7_557 ?
O9 B3 Li3 54.7(2) 4_557 7_557 ?
O9 B3 Li3 54.7(2) 3 7_557 ?
O7 B3 Li1 49.4(3) . . ?
O7 B3 Li1 68.9(3) 2_657 . ?
O9 B3 Li1 150.8(3) 4_557 . ?
O9 B3 Li1 98.7(2) 3 . ?
Li3 B3 Li1 152.26(17) 7_557 . ?
O7 B3 Li1 68.9(3) . 5_657 ?
O7 B3 Li1 49.4(3) 2_657 5_657 ?
O9 B3 Li1 98.7(2) 4_557 5_657 ?
O9 B3 Li1 150.8(3) 3 5_657 ?
Li3 B3 Li1 152.26(17) 7_557 5_657 ?
Li1 B3 Li1 55.5(3) . 5_657 ?
O7 B3 Sr1 42.20(11) . . ?
O7 B3 Sr1 134.0(2) 2_657 . ?
O9 B3 Sr1 118.07(15) 4_557 . ?
O9 B3 Sr1 64.95(9) 3 . ?
Li3 B3 Sr1 92.34(9) 7_557 . ?
Li1 B3 Sr1 66.44(17) . . ?
Li1 B3 Sr1 109.1(2) 5_657 . ?
O7 B3 Sr1 134.0(2) . 2_657 ?
O7 B3 Sr1 42.20(11) 2_657 2_657 ?
O9 B3 Sr1 64.95(9) 4_557 2_657 ?
O9 B3 Sr1 118.07(15) 3 2_657 ?
Li3 B3 Sr1 92.34(9) 7_557 2_657 ?
Li1 B3 Sr1 109.1(2) . 2_657 ?
Li1 B3 Sr1 66.44(17) 5_657 2_657 ?
Sr1 B3 Sr1 175.33(19) . 2_657 ?
O10 B4 O1 121.2(3) . 6 ?
O10 B4 O9 121.0(3) . . ?
O1 B4 O9 117.6(3) 6 . ?
O10 B4 Sr1 90.9(2) . 6 ?
O1 B4 Sr1 43.90(16) 6 6 ?
O9 B4 Sr1 131.6(2) . 6 ?
B4 O1 B1 123.9(3) 6 7_557 ?
B4 O1 Sr1 113.6(2) 6 . ?
B1 O1 Sr1 105.90(19) 7_557 . ?
B4 O1 Sr2 123.1(2) 6 3_455 ?
B1 O1 Sr2 84.79(19) 7_557 3_455 ?
Sr1 O1 Sr2 100.38(8) . 3_455 ?
I1 O2 Li1 126.1(3) . . ?
I1 O2 Sr1 111.25(8) . . ?
Li1 O2 Sr1 95.46(16) . . ?
I1 O2 Sr1 111.25(8) . 6 ?
Li1 O2 Sr1 95.46(16) . 6 ?
Sr1 O2 Sr1 116.48(12) . 6 ?
B2 O3 B1 122.8(3) . . ?
B2 O3 Sr1 100.6(2) . . ?
B1 O3 Sr1 93.25(19) . . ?
B2 O3 Sr1 131.6(2) . 7_557 ?
B1 O3 Sr1 94.33(19) . 7_557 ?
Sr1 O3 Sr1 107.68(9) . 7_557 ?
B2 O4 Li2 170.0(3) . . ?
B2 O4 Sr1 99.16(14) . 6 ?
Li2 O4 Sr1 86.18(8) . 6 ?
B2 O4 Sr1 99.16(14) . . ?
Li2 O4 Sr1 86.18(8) . . ?
Sr1 O4 Sr1 114.16(12) 6 . ?
B2 O5 Li3 139.3(4) 5_557 . ?
B2 O5 Li3 139.3(4) 5_557 5_557 ?
Li3 O5 Li3 57.1(10) . 5_557 ?
B1 O6 B1 119.2(4) 6 . ?
B1 O6 Li1 102.0(2) 6 5_657 ?
B1 O6 Li1 102.0(2) . 5_657 ?
B1 O6 Sr2 107.4(2) 6 1_556 ?
B1 O6 Sr2 107.4(2) . 1_556 ?
Li1 O6 Sr2 119.6(3) 5_657 1_556 ?
B3 O7 B1 124.2(2) . . ?
B3 O7 Li1 98.8(3) . . ?
B1 O7 Li1 118.1(3) . . ?
B3 O7 Sr1 115.02(18) . . ?
B1 O7 Sr1 102.7(2) . . ?
Li1 O7 Sr1 94.6(2) . . ?
B3 O7 Li1 79.4(2) . 5_657 ?
B1 O7 Li1 80.7(3) . 5_657 ?
Li1 O7 Li1 64.7(4) . 5_657 ?
Sr1 O7 Li1 157.12(17) . 5_657 ?
I1 O8 Sr1 133.35(12) . 7_556 ?
I1 O8 Sr2 103.67(11) . . ?
Sr1 O8 Sr2 108.09(9) 7_556 . ?
B4 O9 B3 125.5(3) . 3_445 ?
B4 O9 Li3 120.6(3) . 5_557 ?
B3 O9 Li3 85.7(4) 3_445 5_557 ?
B4 O9 Sr1 116.2(2) . 3_445 ?
B3 O9 Sr1 89.23(13) 3_445 3_445 ?
Li3 O9 Sr1 112.60(10) 5_557 3_445 ?
B4 O10 Li2 130.5(2) . . ?
B4 O10 Sr1 123.5(2) . 5_556 ?
Li2 O10 Sr1 91.51(9) . 5_556 ?
O2 Li1 O6 119.6(4) . 5_657 ?
O2 Li1 O7 98.3(3) . 6 ?
O6 Li1 O7 118.9(3) 5_657 6 ?
O2 Li1 O7 98.3(3) . . ?
O6 Li1 O7 118.9(3) 5_657 . ?
O7 Li1 O7 98.2(4) 6 . ?
O2 Li1 Li1 156.3(6) . 5_657 ?
O6 Li1 Li1 84.1(4) 5_657 5_657 ?
O7 Li1 Li1 67.1(3) 6 5_657 ?
O7 Li1 Li1 67.1(3) . 5_657 ?
O2 Li1 O7 141.39(15) . 2_657 ?
O6 Li1 O7 60.5(2) 5_657 2_657 ?
O7 Li1 O7 115.3(4) 6 2_657 ?
O7 Li1 O7 60.22(18) . 2_657 ?
Li1 Li1 O7 48.2(2) 5_657 2_657 ?
O2 Li1 O7 141.39(15) . 5_657 ?
O6 Li1 O7 60.5(2) 5_657 5_657 ?
O7 Li1 O7 60.22(18) 6 5_657 ?
O7 Li1 O7 115.3(4) . 5_657 ?
Li1 Li1 O7 48.2(2) 5_657 5_657 ?
O7 Li1 O7 75.4(3) 2_657 5_657 ?
O2 Li1 B3 115.24(18) . . ?
O6 Li1 B3 87.2(2) 5_657 . ?
O7 Li1 B3 119.2(4) 6 . ?
O7 Li1 B3 31.80(9) . . ?
Li1 Li1 B3 62.26(17) 5_657 . ?
O7 Li1 B3 31.62(8) 2_657 . ?
O7 Li1 B3 103.4(3) 5_657 . ?
O2 Li1 B3 115.24(18) . 5_657 ?
O6 Li1 B3 87.2(2) 5_657 5_657 ?
O7 Li1 B3 31.80(9) 6 5_657 ?
O7 Li1 B3 119.2(4) . 5_657 ?
Li1 Li1 B3 62.26(17) 5_657 5_657 ?
O7 Li1 B3 103.4(3) 2_657 5_657 ?
O7 Li1 B3 31.62(8) 5_657 5_657 ?
B3 Li1 B3 124.5(3) . 5_657 ?
O2 Li1 B1 129.4(3) . 2_657 ?
O6 Li1 B1 31.19(13) 5_657 2_657 ?
O7 Li1 B1 130.6(4) 6 2_657 ?
O7 Li1 B1 87.8(2) . 2_657 ?
Li1 Li1 B1 70.6(3) 5_657 2_657 ?
O7 Li1 B1 31.54(13) 2_657 2_657 ?
O7 Li1 B1 72.9(2) 5_657 2_657 ?
B3 Li1 B1 56.05(14) . 2_657 ?
B3 Li1 B1 104.5(3) 5_657 2_657 ?
O2 Li1 B1 129.4(3) . 5_657 ?
O6 Li1 B1 31.19(13) 5_657 5_657 ?
O7 Li1 B1 87.8(2) 6 5_657 ?
O7 Li1 B1 130.6(4) . 5_657 ?
Li1 Li1 B1 70.6(3) 5_657 5_657 ?
O7 Li1 B1 72.9(2) 2_657 5_657 ?
O7 Li1 B1 31.54(13) 5_657 5_657 ?
B3 Li1 B1 104.5(3) . 5_657 ?
B3 Li1 B1 56.05(14) 5_657 5_657 ?
B1 Li1 B1 54.3(2) 2_657 5_657 ?
O2 Li1 I1 26.60(17) . . ?
O6 Li1 I1 93.0(3) 5_657 . ?
O7 Li1 I1 114.5(3) 6 . ?
O7 Li1 I1 114.5(3) . . ?
Li1 Li1 I1 177.1(5) 5_657 . ?
O7 Li1 I1 130.1(2) 2_657 . ?
O7 Li1 I1 130.1(2) 5_657 . ?
B3 Li1 I1 117.70(17) . . ?
B3 Li1 I1 117.70(17) 5_657 . ?
B1 Li1 I1 106.8(3) 2_657 . ?
B1 Li1 I1 106.8(3) 5_657 . ?
O10 Li2 O10 180.0 . 5_556 ?
O10 Li2 O10 87.73(13) . 6 ?
O10 Li2 O10 92.28(13) 5_556 6 ?
O10 Li2 O10 92.27(13) . 2_556 ?
O10 Li2 O10 87.72(13) 5_556 2_556 ?
O10 Li2 O10 180.0 6 2_556 ?
O10 Li2 O4 81.91(9) . . ?
O10 Li2 O4 98.09(9) 5_556 . ?
O10 Li2 O4 81.91(9) 6 . ?
O10 Li2 O4 98.09(9) 2_556 . ?
O10 Li2 O4 98.09(9) . 5_556 ?
O10 Li2 O4 81.91(9) 5_556 5_556 ?
O10 Li2 O4 98.09(9) 6 5_556 ?
O10 Li2 O4 81.91(9) 2_556 5_556 ?
O4 Li2 O4 180.0 . 5_556 ?
O10 Li2 Sr1 47.83(7) . 5_556 ?
O10 Li2 Sr1 132.17(7) 5_556 5_556 ?
O10 Li2 Sr1 104.16(7) 6 5_556 ?
O10 Li2 Sr1 75.84(7) 2_556 5_556 ?
O4 Li2 Sr1 128.21(5) . 5_556 ?
O4 Li2 Sr1 51.79(5) 5_556 5_556 ?
O10 Li2 Sr1 75.84(7) . 6 ?
O10 Li2 Sr1 104.16(7) 5_556 6 ?
O10 Li2 Sr1 132.17(7) 6 6 ?
O10 Li2 Sr1 47.83(7) 2_556 6 ?
O4 Li2 Sr1 51.79(5) . 6 ?
O4 Li2 Sr1 128.21(5) 5_556 6 ?
Sr1 Li2 Sr1 97.25(4) 5_556 6 ?
O10 Li2 Sr1 104.16(7) . 2_556 ?
O10 Li2 Sr1 75.84(7) 5_556 2_556 ?
O10 Li2 Sr1 47.83(7) 6 2_556 ?
O10 Li2 Sr1 132.17(7) 2_556 2_556 ?
O4 Li2 Sr1 128.21(5) . 2_556 ?
O4 Li2 Sr1 51.79(5) 5_556 2_556 ?
Sr1 Li2 Sr1 82.75(4) 5_556 2_556 ?
Sr1 Li2 Sr1 180.0 6 2_556 ?
O10 Li2 Sr1 132.18(7) . . ?
O10 Li2 Sr1 47.83(7) 5_556 . ?
O10 Li2 Sr1 75.84(7) 6 . ?
O10 Li2 Sr1 104.16(7) 2_556 . ?
O4 Li2 Sr1 51.79(5) . . ?
O4 Li2 Sr1 128.21(5) 5_556 . ?
Sr1 Li2 Sr1 180.0 5_556 . ?
Sr1 Li2 Sr1 82.75(4) 6 . ?
Sr1 Li2 Sr1 97.25(4) 2_556 . ?
Li3 Li3 O5 61.5(5) 5_557 . ?
Li3 Li3 O5 61.5(5) 5_557 5_557 ?
O5 Li3 O5 122.9(10) . 5_557 ?
Li3 Li3 O9 140.4(4) 5_557 5_557 ?
O5 Li3 O9 118.3(3) . 5_557 ?
O5 Li3 O9 105.2(2) 5_557 5_557 ?
Li3 Li3 O9 140.4(4) 5_557 6 ?
O5 Li3 O9 105.2(2) . 6 ?
O5 Li3 O9 118.3(3) 5_557 6 ?
O9 Li3 O9 79.2(7) 5_557 6 ?
Li3 Li3 B3 180.0 5_557 7_557 ?
O5 Li3 B3 118.5(5) . 7_557 ?
O5 Li3 B3 118.5(5) 5_557 7_557 ?
O9 Li3 B3 39.6(4) 5_557 7_557 ?
O9 Li3 B3 39.6(4) 6 7_557 ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.155


_exptl_crystal_recrystallization_method 'hydrothermal method'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1588368'
loop_
_audit_author_name
_audit_author_address
'Guang Peng' 'Chinese Academy of Sciences'
_audit_update_record             
;
2017-11-30 deposited with the CCDC.	2019-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Strontium borate iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B1/2 H2 I1/2 O7/2 Sr1/2'
_chemical_formula_sum            'B H4 I O7 Sr'
_chemical_formula_weight         341.36

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.595(17)
_cell_length_b                   6.868(16)
_cell_length_c                   7.120(19)
_cell_angle_alpha                96.73(3)
_cell_angle_beta                 108.18(2)
_cell_angle_gamma                92.37(4)
_cell_volume                     303.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1058
_cell_measurement_theta_min      3.0399
_cell_measurement_theta_max      27.5165

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.738
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    13.959
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_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  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            3550
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1384
_reflns_number_gt                1226
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0148P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1384
_refine_ls_number_parameters     104
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.002
_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
I1 I 1.19634(6) 0.89983(6) 0.89536(6) 0.01023(19) Uani 1 1 d . . . . .
Sr1 Sr 0.88827(10) 0.35382(10) 0.69321(10) 0.0110(2) Uani 1 1 d D . . . .
O1 O 0.3099(7) 0.2824(7) 0.8634(7) 0.0163(11) Uani 1 1 d D . . . .
H1 H 0.451(2) 0.277(11) 0.930(4) 0.024 Uiso 1 1 d D U . . .
O2 O 0.5413(7) 0.5103(7) 0.7626(7) 0.0126(11) Uani 1 1 d D . . . .
H2 H 0.465(4) 0.609(3) 0.755(8) 0.019 Uiso 1 1 d D U . . .
O3 O 0.2036(7) 0.3563(7) 0.5283(7) 0.0144(11) Uani 1 1 d D . . . .
H3 H 0.189(11) 0.246(6) 0.456(10) 0.022 Uiso 1 1 d D U . . .
O4 O 1.2783(7) 0.8289(7) 0.6785(7) 0.0146(11) Uani 1 1 d . U . . .
O5 O 0.9383(7) 0.9898(7) 0.7776(7) 0.0150(11) Uani 1 1 d . . . . .
O6 O 1.0979(7) 0.6646(7) 0.9320(7) 0.0139(11) Uani 1 1 d . . . . .
O7 O 0.5258(7) 0.1774(7) 0.6527(8) 0.0158(11) Uani 1 1 d D . . . .
H7 H 0.455(5) 0.066(2) 0.635(11) 0.024 Uiso 1 1 d D U . . .
B1 B 0.3930(13) 0.3320(12) 0.6948(12) 0.0152(19) Uani 1 1 d 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
I1 O6 1.794(6) . ?
I1 O4 1.811(6) . ?
I1 O5 1.816(5) . ?
I1 Sr1 3.750(7) 2_767 ?
I1 Sr1 3.959(7) 1_565 ?
Sr1 O7 2.552(7) . ?
Sr1 O6 2.607(6) . ?
Sr1 O5 2.649(7) 1_545 ?
Sr1 O3 2.657(7) 2_666 ?
Sr1 O6 2.660(9) 2_767 ?
Sr1 O4 2.661(8) 2_766 ?
Sr1 O3 2.689(7) 1_655 ?
Sr1 O2 2.724(7) . ?
Sr1 O1 2.755(8) 1_655 ?
Sr1 B1 3.267(12) . ?
Sr1 B1 3.335(12) 1_655 ?
O1 B1 1.532(10) . ?
O2 B1 1.469(10) . ?
O3 B1 1.460(9) . ?
O7 B1 1.466(9) . ?

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
O6 I1 O4 100.2(2) . . ?
O6 I1 O5 97.4(2) . . ?
O4 I1 O5 100.3(3) . . ?
O6 I1 Sr1 40.66(16) . 2_767 ?
O4 I1 Sr1 135.67(19) . 2_767 ?
O5 I1 Sr1 104.1(2) . 2_767 ?
O6 I1 Sr1 130.8(2) . 1_565 ?
O4 I1 Sr1 96.09(19) . 1_565 ?
O5 I1 Sr1 33.77(16) . 1_565 ?
Sr1 I1 Sr1 124.21(9) 2_767 1_565 ?
O7 Sr1 O6 131.34(16) . . ?
O7 Sr1 O5 69.97(18) . 1_545 ?
O6 Sr1 O5 123.7(2) . 1_545 ?
O7 Sr1 O3 104.78(18) . 2_666 ?
O6 Sr1 O3 76.1(2) . 2_666 ?
O5 Sr1 O3 158.35(15) 1_545 2_666 ?
O7 Sr1 O6 76.97(16) . 2_767 ?
O6 Sr1 O6 68.4(2) . 2_767 ?
O5 Sr1 O6 69.57(15) 1_545 2_767 ?
O3 Sr1 O6 130.87(16) 2_666 2_767 ?
O7 Sr1 O4 70.73(18) . 2_766 ?
O6 Sr1 O4 148.15(15) . 2_766 ?
O5 Sr1 O4 82.84(19) 1_545 2_766 ?
O3 Sr1 O4 75.7(2) 2_666 2_766 ?
O6 Sr1 O4 143.14(19) 2_767 2_766 ?
O7 Sr1 O3 141.93(19) . 1_655 ?
O6 Sr1 O3 86.5(2) . 1_655 ?
O5 Sr1 O3 93.72(15) 1_545 1_655 ?
O3 Sr1 O3 77.61(18) 2_666 1_655 ?
O6 Sr1 O3 130.61(16) 2_767 1_655 ?
O4 Sr1 O3 73.3(2) 2_766 1_655 ?
O7 Sr1 O2 51.9(2) . . ?
O6 Sr1 O2 83.7(2) . . ?
O5 Sr1 O2 114.12(15) 1_545 . ?
O3 Sr1 O2 73.84(17) 2_666 . ?
O6 Sr1 O2 69.65(14) 2_767 . ?
O4 Sr1 O2 102.14(18) 2_766 . ?
O3 Sr1 O2 151.29(16) 1_655 . ?
O7 Sr1 O1 135.3(2) . 1_655 ?
O6 Sr1 O1 70.16(18) . 1_655 ?
O5 Sr1 O1 66.51(15) 1_545 1_655 ?
O3 Sr1 O1 119.37(16) 2_666 1_655 ?
O6 Sr1 O1 79.08(16) 2_767 1_655 ?
O4 Sr1 O1 112.35(14) 2_766 1_655 ?
O3 Sr1 O1 52.1(2) 1_655 1_655 ?
O2 Sr1 O1 145.03(19) . 1_655 ?
O7 Sr1 B1 25.6(2) . . ?
O6 Sr1 B1 108.9(2) . . ?
O5 Sr1 B1 92.69(18) 1_545 . ?
O3 Sr1 B1 88.06(18) 2_666 . ?
O6 Sr1 B1 73.28(17) 2_767 . ?
O4 Sr1 B1 84.5(2) 2_766 . ?
O3 Sr1 B1 155.89(19) 1_655 . ?
O2 Sr1 B1 26.44(18) . . ?
O1 Sr1 B1 150.0(2) 1_655 . ?
O7 Sr1 B1 149.3(2) . 1_655 ?
O6 Sr1 B1 74.9(2) . 1_655 ?
O5 Sr1 B1 82.09(18) 1_545 1_655 ?
O3 Sr1 B1 96.50(19) 2_666 1_655 ?
O6 Sr1 B1 105.39(17) 2_767 1_655 ?
O4 Sr1 B1 94.05(19) 2_766 1_655 ?
O3 Sr1 B1 25.26(19) 1_655 1_655 ?
O2 Sr1 B1 158.2(2) . 1_655 ?
O1 Sr1 B1 27.06(19) 1_655 1_655 ?
B1 Sr1 B1 174.7(3) . 1_655 ?
O7 Sr1 I1 59.27(13) . 2_767 ?
O6 Sr1 I1 94.2(2) . 2_767 ?
O5 Sr1 I1 47.73(11) 1_545 2_767 ?
O3 Sr1 I1 148.28(12) 2_666 2_767 ?
O6 Sr1 I1 26.07(12) 2_767 2_767 ?
O4 Sr1 I1 117.6(2) 2_766 2_767 ?
O3 Sr1 I1 132.64(12) 1_655 2_767 ?
O2 Sr1 I1 75.13(14) . 2_767 ?
O1 Sr1 I1 83.74(16) 1_655 2_767 ?
B1 Sr1 I1 66.33(15) . 2_767 ?
B1 Sr1 I1 110.18(15) 1_655 2_767 ?
B1 O1 Sr1 98.1(4) . 1_455 ?
B1 O2 Sr1 97.9(4) . . ?
B1 O3 Sr1 130.8(5) . 2_666 ?
B1 O3 Sr1 103.0(5) . 1_455 ?
Sr1 O3 Sr1 102.39(18) 2_666 1_455 ?
I1 O4 Sr1 139.2(3) . 2_766 ?
I1 O5 Sr1 123.8(2) . 1_565 ?
I1 O6 Sr1 134.3(3) . . ?
I1 O6 Sr1 113.3(2) . 2_767 ?
Sr1 O6 Sr1 111.6(2) . 2_767 ?
B1 O7 Sr1 105.6(5) . . ?
O3 B1 O7 115.2(7) . . ?
O3 B1 O2 112.5(6) . . ?
O7 B1 O2 104.2(6) . . ?
O3 B1 O1 105.9(6) . . ?
O7 B1 O1 109.0(6) . . ?
O2 B1 O1 110.0(6) . . ?
O3 B1 Sr1 126.4(5) . . ?
O7 B1 Sr1 48.8(3) . . ?
O2 B1 Sr1 55.7(3) . . ?
O1 B1 Sr1 127.6(4) . . ?
O3 B1 Sr1 51.8(3) . 1_455 ?
O7 B1 Sr1 136.2(5) . 1_455 ?
O2 B1 Sr1 119.6(4) . 1_455 ?
O1 B1 Sr1 54.9(3) . 1_455 ?
Sr1 B1 Sr1 174.7(3) . 1_455 ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.303


_exptl_crystal_recrystallization_method hydrothermal
