# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1038379'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 H3 O11 Sr2'
_chemical_formula_weight         408.31

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   10.2342(15)
_cell_length_b                   8.0240(13)
_cell_length_c                   6.3898(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.882(7)
_cell_angle_gamma                90.00
_cell_volume                     414.15(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    12.938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2227
_exptl_absorpt_correction_T_max  0.5761
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2374
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         27.45
_reflns_number_total             867
_reflns_number_gt                838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_number_reflns         867
_refine_ls_number_parameters     80
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0390
_refine_ls_wR_factor_gt          0.0387
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.926
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.70454(3) 0.53517(7) 0.91469(5) 0.01046(9) Uani 1 1 d . . .
B1 B 0.9257(5) 0.2516(5) 0.7453(7) 0.0090(8) Uani 1 1 d . . .
B2 B 0.5000 0.9155(7) 0.5000 0.0074(10) Uiso 1 2 d S . .
B3 B 0.7670(5) 0.5039(6) 0.5076(7) 0.0098(11) Uani 1 1 d . . .
O1 O 0.6467(3) 0.6096(3) 0.4528(5) 0.0091(5) Uani 1 1 d . . .
O2 O 0.7997(3) 0.3740(3) 0.6759(5) 0.0090(5) Uani 1 1 d . . .
O3 O 0.5000 0.6717(4) 1.0000 0.0084(7) Uani 1 2 d S . .
O4 O 0.5672(3) 0.2619(3) 0.8916(5) 0.0175(6) Uani 1 1 d . . .
O5 O 0.5533(3) 0.8237(3) 0.7361(4) 0.0070(5) Uani 1 1 d . . .
O6 O 0.8557(2) 0.5268(5) 1.4150(3) 0.0095(4) Uani 1 1 d . . .
H1 H 0.5000 0.2616 1.0000 0.011 Uiso 1 2 d SR . .
H2 H 0.5065 0.1951 0.7546 0.011 Uiso 1 1 d R . .


_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 O6 2.5584(18) . ?
Sr1 O4 2.559(3) . ?
Sr1 O4 2.597(3) 4_657 ?
Sr1 O2 2.603(2) . ?
Sr1 O5 2.625(2) . ?
Sr1 O5 2.685(2) 4_647 ?
Sr1 O1 2.696(2) . ?
Sr1 O3 2.6982(14) . ?
Sr1 O1 2.903(2) 2_656 ?
Sr1 B1 2.923(4) 3_455 ?
Sr1 B2 3.1883(18) 3_546 ?
Sr1 B3 3.442(4) 1_556 ?
B1 O3 1.456(4) 3_545 ?
B1 O2 1.456(5) . ?
B1 O5 1.463(4) 3_545 ?
B1 O1 1.516(5) 4_646 ?
B1 Sr1 2.923(4) 3_545 ?
B2 O5 1.451(4) 2_656 ?
B2 O5 1.451(4) . ?
B2 O6 1.513(4) 4_657 ?
B2 O6 1.513(4) 3_454 ?
B2 Sr1 3.1883(18) 4_657 ?
B2 Sr1 3.1883(18) 3_454 ?
B3 O1 1.353(5) . ?
B3 O6 1.366(4) 1_554 ?
B3 O2 1.383(5) . ?
B3 Sr1 3.442(4) 1_554 ?
O1 B1 1.516(5) 4_656 ?
O1 Sr1 2.903(2) 2_656 ?
O3 B1 1.456(4) 4_657 ?
O3 B1 1.456(4) 3_455 ?
O3 Sr1 2.6982(14) 2_657 ?
O4 Sr1 2.597(3) 4_647 ?
O5 B1 1.463(4) 3_455 ?
O5 Sr1 2.685(2) 4_657 ?
O6 B3 1.366(4) 1_556 ?
O6 B2 1.513(4) 3_546 ?

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 Sr1 O4 86.50(10) . . ?
O6 Sr1 O4 75.29(9) . 4_657 ?
O4 Sr1 O4 158.25(5) . 4_657 ?
O6 Sr1 O2 124.26(8) . . ?
O4 Sr1 O2 86.01(8) . . ?
O4 Sr1 O2 94.40(8) 4_657 . ?
O6 Sr1 O5 108.00(9) . . ?
O4 Sr1 O5 125.06(7) . . ?
O4 Sr1 O5 72.96(7) 4_657 . ?
O2 Sr1 O5 121.09(7) . . ?
O6 Sr1 O5 53.39(8) . 4_647 ?
O4 Sr1 O5 72.57(8) . 4_647 ?
O4 Sr1 O5 86.87(7) 4_657 4_647 ?
O2 Sr1 O5 71.74(7) . 4_647 ?
O5 Sr1 O5 156.31(7) . 4_647 ?
O6 Sr1 O1 158.66(8) . . ?
O4 Sr1 O1 112.51(8) . . ?
O4 Sr1 O1 83.99(8) 4_657 . ?
O2 Sr1 O1 51.56(7) . . ?
O5 Sr1 O1 69.76(7) . . ?
O5 Sr1 O1 121.34(7) 4_647 . ?
O6 Sr1 O3 72.96(5) . . ?
O4 Sr1 O3 83.85(9) . . ?
O4 Sr1 O3 101.63(8) 4_657 . ?
O2 Sr1 O3 159.42(6) . . ?
O5 Sr1 O3 53.58(7) . . ?
O5 Sr1 O3 121.55(6) 4_647 . ?
O1 Sr1 O3 117.06(6) . . ?
O6 Sr1 O1 120.97(6) . 2_656 ?
O4 Sr1 O1 76.49(8) . 2_656 ?
O4 Sr1 O1 123.08(7) 4_657 2_656 ?
O2 Sr1 O1 110.56(7) . 2_656 ?
O5 Sr1 O1 50.21(7) . 2_656 ?
O5 Sr1 O1 148.77(7) 4_647 2_656 ?
O1 Sr1 O1 74.82(7) . 2_656 ?
O3 Sr1 O1 49.53(4) . 2_656 ?
O6 Sr1 B1 100.48(9) . 3_455 ?
O4 Sr1 B1 96.38(10) . 3_455 ?
O4 Sr1 B1 98.52(10) 4_657 3_455 ?
O2 Sr1 B1 135.24(9) . 3_455 ?
O5 Sr1 B1 29.96(9) . 3_455 ?
O5 Sr1 B1 151.23(8) 4_647 3_455 ?
O1 Sr1 B1 87.40(8) . 3_455 ?
O3 Sr1 B1 29.67(8) . 3_455 ?
O1 Sr1 B1 30.17(9) 2_656 3_455 ?
O6 Sr1 B2 27.88(8) . 3_546 ?
O4 Sr1 B2 84.33(10) . 3_546 ?
O4 Sr1 B2 74.00(10) 4_657 3_546 ?
O2 Sr1 B2 96.39(8) . 3_546 ?
O5 Sr1 B2 131.08(10) . 3_546 ?
O5 Sr1 B2 26.89(9) 4_647 3_546 ?
O1 Sr1 B2 139.77(5) . 3_546 ?
O3 Sr1 B2 100.36(4) . 3_546 ?
O1 Sr1 B2 145.33(4) 2_656 3_546 ?
B1 Sr1 B2 128.36(9) 3_455 3_546 ?
O6 Sr1 B3 20.21(8) . 1_556 ?
O4 Sr1 B3 74.06(10) . 1_556 ?
O4 Sr1 B3 91.24(9) 4_657 1_556 ?
O2 Sr1 B3 136.51(9) . 1_556 ?
O5 Sr1 B3 101.79(9) . 1_556 ?
O5 Sr1 B3 65.57(9) 4_647 1_556 ?
O1 Sr1 B3 171.20(10) . 1_556 ?
O3 Sr1 B3 56.64(8) . 1_556 ?
O1 Sr1 B3 101.91(8) 2_656 1_556 ?
B1 Sr1 B3 85.99(10) 3_455 1_556 ?
B2 Sr1 B3 44.40(7) 3_546 1_556 ?
O3 B1 O2 113.3(3) 3_545 . ?
O3 B1 O5 110.7(3) 3_545 3_545 ?
O2 B1 O5 111.5(3) . 3_545 ?
O3 B1 O1 104.7(3) 3_545 4_646 ?
O2 B1 O1 111.4(3) . 4_646 ?
O5 B1 O1 104.7(2) 3_545 4_646 ?
O3 B1 Sr1 66.59(16) 3_545 3_545 ?
O2 B1 Sr1 173.8(3) . 3_545 ?
O5 B1 Sr1 63.68(17) 3_545 3_545 ?
O1 B1 Sr1 74.19(18) 4_646 3_545 ?
O5 B2 O5 119.0(4) 2_656 . ?
O5 B2 O6 109.49(12) 2_656 4_657 ?
O5 B2 O6 105.40(13) . 4_657 ?
O5 B2 O6 105.40(13) 2_656 3_454 ?
O5 B2 O6 109.49(12) . 3_454 ?
O6 B2 O6 107.6(4) 4_657 3_454 ?
O5 B2 Sr1 148.53(14) 2_656 4_657 ?
O5 B2 Sr1 56.83(12) . 4_657 ?
O6 B2 Sr1 52.23(8) 4_657 4_657 ?
O6 B2 Sr1 104.87(19) 3_454 4_657 ?
O5 B2 Sr1 56.83(12) 2_656 3_454 ?
O5 B2 Sr1 148.53(14) . 3_454 ?
O6 B2 Sr1 104.87(19) 4_657 3_454 ?
O6 B2 Sr1 52.23(8) 3_454 3_454 ?
Sr1 B2 Sr1 144.93(19) 4_657 3_454 ?
O1 B3 O6 123.0(4) . 1_554 ?
O1 B3 O2 114.9(3) . . ?
O6 B3 O2 122.0(4) 1_554 . ?
O1 B3 Sr1 98.4(2) . 1_554 ?
O6 B3 Sr1 40.33(14) 1_554 1_554 ?
O2 B3 Sr1 134.7(3) . 1_554 ?
B3 O1 B1 126.0(3) . 4_656 ?
B3 O1 Sr1 91.42(19) . . ?
B1 O1 Sr1 138.35(19) 4_656 . ?
B3 O1 Sr1 123.9(2) . 2_656 ?
B1 O1 Sr1 75.65(18) 4_656 2_656 ?
Sr1 O1 Sr1 99.82(7) . 2_656 ?
B3 O2 B1 119.4(3) . . ?
B3 O2 Sr1 94.7(2) . . ?
B1 O2 Sr1 137.42(19) . . ?
B1 O3 B1 127.7(4) 4_657 3_455 ?
B1 O3 Sr1 83.73(15) 4_657 2_657 ?
B1 O3 Sr1 117.85(15) 3_455 2_657 ?
B1 O3 Sr1 117.85(15) 4_657 . ?
B1 O3 Sr1 83.73(15) 3_455 . ?
Sr1 O3 Sr1 132.10(13) 2_657 . ?
Sr1 O4 Sr1 105.74(8) . 4_647 ?
B2 O5 B1 117.9(2) . 3_455 ?
B2 O5 Sr1 130.1(2) . . ?
B1 O5 Sr1 86.36(19) 3_455 . ?
B2 O5 Sr1 96.29(19) . 4_657 ?
B1 O5 Sr1 127.44(19) 3_455 4_657 ?
Sr1 O5 Sr1 101.49(8) . 4_657 ?
B3 O6 B2 121.8(3) 1_556 3_546 ?
B3 O6 Sr1 119.5(2) 1_556 . ?
B2 O6 Sr1 99.89(10) 3_546 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.093
