# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1477290'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C960 H192 O552 S192 Sr104'
_chemical_formula_weight         35823.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 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, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'y, x, -z+1/2'
'-x, y, -z'
'-y, -x, -z+1/2'
'z, x, y'
'-x, z, y+1/2'
'-z, -x, y'
'x, -z, y+1/2'
'z, -x, -y'
'x, z, -y+1/2'
'-z, x, -y'
'-x, -z, -y+1/2'
'y, z, x'
'-z+1/2, -y, -x'
'-z+1/2, y, x'
'z+1/2, y, -x'
'z+1/2, -y, x'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1'
'y, z+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y, -z+1, -x+1'
'-y, -z+1, x+1'
'-y, z+1, -x+1'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1'
'y+1/2, z, x+1/2'
'-z+1, -y, -x+1/2'
'-z+1, y, x+1/2'
'z+1, y, -x+1/2'
'z+1, -y, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, -z+1/2, x+1'
'-y+1/2, z+1/2, -x+1'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y+1/2'
'y+1/2, z+1/2, x'
'-z+1, -y+1/2, -x'
'-z+1, y+1/2, x'
'z+1, y+1/2, -x'
'z+1, -y+1/2, x'
'y+1/2, -z+1, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'-y+1/2, z+1, -x+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'-y, -x, z-1/2'
'x, -y, z'
'y, x, z-1/2'
'-z, -x, -y'
'x, -z, -y-1/2'
'z, x, -y'
'-x, z, -y-1/2'
'-z, x, y'
'-x, -z, y-1/2'
'z, -x, y'
'x, z, y-1/2'
'-y, -z, -x'
'z-1/2, y, x'
'z-1/2, -y, -x'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'-y, z-1/2, x-1/2'
'y, z-1/2, -x-1/2'
'y, -z-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z'
'x, -y+1/2, z+1/2'
'y, x+1/2, z'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y'
'z, -x+1/2, y+1/2'
'x, z+1/2, y'
'-y, -z+1/2, -x+1/2'
'z-1/2, y+1/2, x+1/2'
'z-1/2, -y+1/2, -x+1/2'
'-z-1/2, -y+1/2, x+1/2'
'-z-1/2, y+1/2, -x+1/2'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z'
'x+1/2, -y, z+1/2'
'y+1/2, x, z'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y'
'z+1/2, -x, y+1/2'
'x+1/2, z, y'
'-y+1/2, -z, -x+1/2'
'z, y, x+1/2'
'z, -y, -x+1/2'
'-z, -y, x+1/2'
'-z, y, -x+1/2'
'-y+1/2, z-1/2, x'
'y+1/2, z-1/2, -x'
'y+1/2, -z-1/2, x'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z-1/2'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z-1/2'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z-1/2'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y-1/2'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y-1/2'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y-1/2'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y-1/2'
'-y+1/2, -z+1/2, -x'
'z, y+1/2, x'
'z, -y+1/2, -x'
'-z, -y+1/2, x'
'-z, y+1/2, -x'
'-y+1/2, z, x-1/2'
'y+1/2, z, -x-1/2'
'y+1/2, -z, x-1/2'

_cell_length_a                   41.0051(9)
_cell_length_b                   41.0051(9)
_cell_length_c                   41.0051(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     68947(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48727
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_F_000             17392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48727
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2671
_reflns_number_gt                2212
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'diamond 3.0'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
CheckCIF Alert and Discussion:

Alert level A
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 

Alert level B
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 .........     0.8628 Check 

Discussion: The voids contain disordered solvent at partial occupancy. A
satisfactory disorder model for the solvent was not found.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+541.3568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2671
_refine_ls_number_parameters     93
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2671
_refine_ls_wR_factor_gt          0.2517
_refine_ls_goodness_of_fit_ref   1.853
_refine_ls_restrained_S_all      1.852
_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
S1 S 0.63026(5) 0.70964(5) 0.89261(5) 0.0421(6) Uani 1 1 d . . . . .
O1 O 0.65253(14) 0.74707(16) 0.94990(14) 0.0491(17) Uani 1 1 d . . . . .
O2 O 0.69521(14) 0.71654(13) 0.96213(13) 0.0385(14) Uani 1 1 d . . . . .
C1 C 0.67077(18) 0.72306(18) 0.94486(17) 0.0281(16) Uani 1 1 d . . . . .
C2 C 0.66351(19) 0.70127(18) 0.91716(18) 0.0321(18) Uani 1 1 d . . . . .
C3 C 0.6815(2) 0.67387(18) 0.90758(18) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.6999 0.6659 0.9181 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6669(2) 0.65990(19) 0.8788(2) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.6392(2) 0.67679(18) 0.86800(19) 0.0363(19) Uani 1 1 d . U . . .
O5 O 0.7500 0.8090(5) 0.2500 0.030(5) Uani 0.4 4 d S TU P . .
O6 O 0.7500 0.7500 1.0000 0.016(2) Uani 1 8 d S T P . .
O7 O 0.6452(3) 0.8117(2) 1.0000 0.066 Uani 1 2 d S T P . .
Sr1 Sr 0.68796(2) 0.76812(2) 1.0000 0.0256(4) Uani 1 2 d S T P . .
Sr2 Sr 0.7500 0.7500 0.2500 0.0454(10) Uani 1 24 d S T P . .
O5' O 0.7500 0.8614(7) 0.2500 0.035(7) Uani 0.32 4 d S TU P . .
O5'' O 0.7500 0.8966(7) 0.2500 0.037(8) Uani 0.28 4 d S TU 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
S1 C2 1.729(7) . ?
S1 C5 1.722(7) . ?
O1 C1 1.254(9) . ?
O1 Sr1 2.660(5) . ?
O2 C1 1.256(9) . ?
O2 Sr1 2.459(5) 50_654 ?
O2 Sr1 2.641(5) . ?
C1 C2 1.476(10) . ?
C1 Sr1 3.004(7) . ?
C2 C3 1.400(11) . ?
C3 C4 1.442(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(11) . ?
C4 C5 1.419(11) 22_566 ?
C5 C4 1.419(11) 63_656 ?
O5 Sr2 2.42(2) . ?
O6 Sr1 2.6500(10) . ?
O6 Sr1 2.6501(10) 122_567 ?
O6 Sr1 2.6501(10) 50_654 ?
O6 Sr1 2.6501(10) 169_667 ?
O7 Sr1 2.504(9) . ?
Sr1 O2 2.459(5) 122_567 ?
Sr1 O2 2.459(5) 28_564 ?
Sr1 O2 2.641(5) 99_557 ?
Sr1 O1 2.660(5) 99_557 ?
Sr1 C1 3.004(7) 99_557 ?
Sr1 Sr1 3.7476(14) 122_567 ?
Sr1 Sr1 3.7478(14) 50_654 ?
Sr2 O5 2.42(2) 85_566 ?
Sr2 O5 2.42(2) 57_554 ?
Sr2 O5 2.42(2) 50_654 ?
Sr2 O5 2.42(2) 75_665 ?
Sr2 O5 2.42(2) 28_564 ?
O5' O5'' 1.45(4) . ?

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
C2 S1 C5 91.1(4) . . ?
C1 O1 Sr1 93.2(4) . . ?
C1 O2 Sr1 161.0(5) . 50_654 ?
C1 O2 Sr1 94.1(4) . . ?
Sr1 O2 Sr1 94.54(17) 50_654 . ?
O1 C1 O2 123.4(7) . . ?
O1 C1 C2 118.8(6) . . ?
O2 C1 C2 117.8(6) . . ?
O1 C1 Sr1 62.1(4) . . ?
O2 C1 Sr1 61.3(4) . . ?
C2 C1 Sr1 177.8(6) . . ?
C3 C2 C1 126.6(7) . . ?
C3 C2 S1 114.3(5) . . ?
C1 C2 S1 119.1(5) . . ?
C2 C3 C4 109.3(7) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
C5 C4 C5 117.7(7) . 22_566 ?
C5 C4 C3 113.4(7) . . ?
C5 C4 C3 128.8(7) 22_566 . ?
C4 C5 C4 122.3(7) . 63_656 ?
C4 C5 S1 111.9(6) . . ?
C4 C5 S1 125.9(6) 63_656 . ?
Sr1 O6 Sr1 90.0 . 122_567 ?
Sr1 O6 Sr1 90.003(1) . 50_654 ?
Sr1 O6 Sr1 180.0 122_567 50_654 ?
Sr1 O6 Sr1 180.0 . 169_667 ?
Sr1 O6 Sr1 90.000(1) 122_567 169_667 ?
Sr1 O6 Sr1 90.0 50_654 169_667 ?
O2 Sr1 O2 78.3(3) 122_567 28_564 ?
O2 Sr1 O7 84.1(2) 122_567 . ?
O2 Sr1 O7 84.1(2) 28_564 . ?
O2 Sr1 O2 93.7(3) 122_567 99_557 ?
O2 Sr1 O2 143.9(2) 28_564 99_557 ?
O7 Sr1 O2 130.6(2) . 99_557 ?
O2 Sr1 O2 143.9(2) 122_567 . ?
O2 Sr1 O2 93.7(3) 28_564 . ?
O7 Sr1 O2 130.6(2) . . ?
O2 Sr1 O2 72.0(2) 99_557 . ?
O2 Sr1 O6 73.38(13) 122_567 . ?
O2 Sr1 O6 73.38(13) 28_564 . ?
O7 Sr1 O6 150.7(3) . . ?
O2 Sr1 O6 70.58(12) 99_557 . ?
O2 Sr1 O6 70.58(12) . . ?
O2 Sr1 O1 88.3(2) 122_567 99_557 ?
O2 Sr1 O1 161.2(2) 28_564 99_557 ?
O7 Sr1 O1 81.3(2) . 99_557 ?
O2 Sr1 O1 49.27(17) 99_557 99_557 ?
O2 Sr1 O1 104.8(2) . 99_557 ?
O6 Sr1 O1 115.69(13) . 99_557 ?
O2 Sr1 O1 161.2(2) 122_567 . ?
O2 Sr1 O1 88.3(2) 28_564 . ?
O7 Sr1 O1 81.4(2) . . ?
O2 Sr1 O1 104.8(2) 99_557 . ?
O2 Sr1 O1 49.27(17) . . ?
O6 Sr1 O1 115.68(13) . . ?
O1 Sr1 O1 101.1(3) 99_557 . ?
O2 Sr1 C1 90.72(19) 122_567 99_557 ?
O2 Sr1 C1 164.45(19) 28_564 99_557 ?
O7 Sr1 C1 106.0(2) . 99_557 ?
O2 Sr1 C1 24.65(18) 99_557 99_557 ?
O2 Sr1 C1 88.65(19) . 99_557 ?
O6 Sr1 C1 93.03(14) . 99_557 ?
O1 Sr1 C1 24.63(18) 99_557 99_557 ?
O1 Sr1 C1 104.7(2) . 99_557 ?
O2 Sr1 C1 164.45(19) 122_567 . ?
O2 Sr1 C1 90.72(19) 28_564 . ?
O7 Sr1 C1 106.0(2) . . ?
O2 Sr1 C1 88.65(19) 99_557 . ?
O2 Sr1 C1 24.65(18) . . ?
O6 Sr1 C1 93.03(14) . . ?
O1 Sr1 C1 104.7(2) 99_557 . ?
O1 Sr1 C1 24.63(18) . . ?
C1 Sr1 C1 97.7(3) 99_557 . ?
O2 Sr1 Sr1 44.62(12) 122_567 122_567 ?
O2 Sr1 Sr1 44.62(12) 28_564 122_567 ?
O7 Sr1 Sr1 105.7(3) . 122_567 ?
O2 Sr1 Sr1 106.63(13) 99_557 122_567 ?
O2 Sr1 Sr1 106.63(13) . 122_567 ?
O6 Sr1 Sr1 45.002(1) . 122_567 ?
O1 Sr1 Sr1 129.41(15) 99_557 122_567 ?
O1 Sr1 Sr1 129.41(15) . 122_567 ?
C1 Sr1 Sr1 120.09(14) 99_557 122_567 ?
C1 Sr1 Sr1 120.09(14) . 122_567 ?
O2 Sr1 Sr1 107.90(14) 122_567 50_654 ?
O2 Sr1 Sr1 107.90(14) 28_564 50_654 ?
O7 Sr1 Sr1 164.3(3) . 50_654 ?
O2 Sr1 Sr1 40.85(11) 99_557 50_654 ?
O2 Sr1 Sr1 40.85(11) . 50_654 ?
O6 Sr1 Sr1 45.0 . 50_654 ?
O1 Sr1 Sr1 88.74(13) 99_557 50_654 ?
O1 Sr1 Sr1 88.74(13) . 50_654 ?
C1 Sr1 Sr1 64.75(14) 99_557 50_654 ?
C1 Sr1 Sr1 64.75(14) . 50_654 ?
Sr1 Sr1 Sr1 90.0 122_567 50_654 ?
O5 Sr2 O5 180.0 85_566 57_554 ?
O5 Sr2 O5 90.000(3) 85_566 50_654 ?
O5 Sr2 O5 90.0 57_554 50_654 ?
O5 Sr2 O5 90.000(1) 85_566 75_665 ?
O5 Sr2 O5 90.0 57_554 75_665 ?
O5 Sr2 O5 90.000(3) 50_654 75_665 ?
O5 Sr2 O5 90.0 85_566 28_564 ?
O5 Sr2 O5 90.0 57_554 28_564 ?
O5 Sr2 O5 180.0 50_654 28_564 ?
O5 Sr2 O5 90.0 75_665 28_564 ?
O5 Sr2 O5 90.0 85_566 . ?
O5 Sr2 O5 90.000(1) 57_554 . ?
O5 Sr2 O5 90.000(2) 50_654 . ?
O5 Sr2 O5 180.0 75_665 . ?
O5 Sr2 O5 90.000(2) 28_564 . ?

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
Sr1 O1 C1 O2 1.9(9) . . . . ?
Sr1 O1 C1 C2 -177.8(6) . . . . ?
Sr1 O2 C1 O1 115.0(14) 50_654 . . . ?
Sr1 O2 C1 O1 -1.9(9) . . . . ?
Sr1 O2 C1 C2 -65.4(18) 50_654 . . . ?
Sr1 O2 C1 C2 177.8(6) . . . . ?
Sr1 O2 C1 Sr1 116.8(15) 50_654 . . . ?
O1 C1 C2 C3 178.7(8) . . . . ?
O2 C1 C2 C3 -1.0(13) . . . . ?
O1 C1 C2 S1 0.2(11) . . . . ?
O2 C1 C2 S1 -179.5(6) . . . . ?
C5 S1 C2 C3 -0.5(7) . . . . ?
C5 S1 C2 C1 178.2(7) . . . . ?
C1 C2 C3 C4 -178.1(8) . . . . ?
S1 C2 C3 C4 0.4(10) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C2 C3 C4 C5 -179.6(9) . . . 22_566 ?
C5 C4 C5 C4 -0.3(19) 22_566 . . 63_656 ?
C3 C4 C5 C4 -179.9(6) . . . 63_656 ?
C5 C4 C5 S1 179.3(5) 22_566 . . . ?
C3 C4 C5 S1 -0.2(11) . . . . ?
C2 S1 C5 C4 0.4(8) . . . . ?
C2 S1 C5 C4 180.0(9) . . . 63_656 ?

_refine_diff_density_max         1.461
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.175

