# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1525396'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-03-13 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         ' Cl2 Cu5 O16 P4, 8(O), 2(Sr)'
_chemical_formula_sum            'Cl2 Cu5 O24 P4 Sr2'
_chemical_formula_weight         1071.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'

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

_cell_length_a                   9.632(4)
_cell_length_b                   9.632(4)
_cell_length_c                   12.464(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1156.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3210
_cell_measurement_theta_min      2.1145
_cell_measurement_theta_max      27.3968

_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_F_000             1014
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    9.698
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.379
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.379
_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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9098
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         27.397
_diffrn_reflns_theta_full        25.242
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1339
_reflns_number_gt                1244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.278(18)
_chemical_absolute_configuration s
_refine_ls_number_reflns         1339
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Cu1 Cu 0.76903(6) 0.48616(7) 1.05423(5) 0.01286(17) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.5000 0.75939(10) 0.0121(3) Uani 1 4 d S T P . .
Cl1 Cl 1.0000 0.5000 1.1778(2) 0.0188(6) Uani 1 4 d S T P . .
Cl2 Cl 1.0000 0.5000 0.5334(3) 0.0384(8) Uani 1 4 d S T P . .
P1 P 0.77913(14) 0.69031(14) 0.86134(11) 0.0112(3) Uani 1 1 d . . . . .
O1 O 0.8475(4) 0.6342(4) 0.9656(3) 0.0116(7) Uani 1 1 d . . . . .
O2 O 0.6841(4) 0.3462(4) 1.1450(4) 0.0143(10) Uani 1 1 d . . . . .
O3 O 0.6628(4) 0.6228(4) 1.1325(4) 0.0165(10) Uani 1 1 d . . . . .
O4 O 0.8315(4) 0.6110(4) 0.7644(3) 0.0164(9) Uani 1 1 d . . . . .
O5 O 0.9113(8) 0.8176(6) 0.5993(4) 0.0619(18) Uani 1 1 d . . . . .
O6 O 0.5893(8) 0.7306(7) 0.6287(6) 0.093(3) Uani 1 1 d . . . . .
Sr1 Sr 1.0000 1.0000 0.73582(6) 0.0244(2) Uani 1 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
Cu1 O3 1.932(4) . ?
Cu1 O2 1.941(4) . ?
Cu1 O1 1.956(4) . ?
Cu1 O1 1.968(4) 2_645 ?
Cu1 Cl1 2.7089(18) . ?
Cu1 Sr1 3.6852(13) 5_467 ?
Cu2 O4 1.945(4) . ?
Cu2 O4 1.945(4) 4_565 ?
Cu2 O4 1.945(4) 2_645 ?
Cu2 O4 1.945(4) 3_765 ?
Cu2 Cl2 2.817(4) . ?
Cl1 Cu1 2.7089(18) 2_645 ?
Cl1 Cu1 2.7089(18) 3_765 ?
Cl1 Cu1 2.7089(18) 4_565 ?
P1 O4 1.515(4) . ?
P1 O3 1.531(4) 6_557 ?
P1 O2 1.544(4) 7_657 ?
P1 O1 1.553(4) . ?
P1 Sr1 3.6106(19) 2_645 ?
O1 Cu1 1.968(4) 4_565 ?
O2 P1 1.544(4) 7_647 ?
O2 Sr1 2.748(4) 5_467 ?
O3 P1 1.531(4) 6_557 ?
O3 Sr1 2.560(4) 5_467 ?
O5 Sr1 2.591(6) . ?
O6 Sr1 2.730(6) 2_645 ?
Sr1 O3 2.560(4) 5_567 ?
Sr1 O3 2.560(4) 7_657 ?
Sr1 O5 2.591(6) 3_775 ?
Sr1 O6 2.730(6) 2_655 ?
Sr1 O6 2.730(6) 4_565 ?
Sr1 O2 2.748(4) 5_567 ?
Sr1 O2 2.748(4) 7_657 ?
Sr1 P1 3.6106(19) 2_655 ?
Sr1 P1 3.6106(19) 4_565 ?
Sr1 Cu1 3.6852(13) 5_567 ?
Sr1 Cu1 3.6852(13) 7_657 ?

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
O3 Cu1 O2 87.47(15) . . ?
O3 Cu1 O1 89.61(16) . . ?
O2 Cu1 O1 177.02(15) . . ?
O3 Cu1 O1 175.44(18) . 2_645 ?
O2 Cu1 O1 93.16(16) . 2_645 ?
O1 Cu1 O1 89.69(19) . 2_645 ?
O3 Cu1 Cl1 96.56(14) . . ?
O2 Cu1 Cl1 92.80(14) . . ?
O1 Cu1 Cl1 88.16(11) . . ?
O1 Cu1 Cl1 87.92(11) 2_645 . ?
O3 Cu1 Sr1 40.91(12) . 5_467 ?
O2 Cu1 Sr1 46.77(11) . 5_467 ?
O1 Cu1 Sr1 130.28(10) . 5_467 ?
O1 Cu1 Sr1 139.13(10) 2_645 5_467 ?
Cl1 Cu1 Sr1 99.91(6) . 5_467 ?
O4 Cu2 O4 89.941(9) . 4_565 ?
O4 Cu2 O4 89.939(9) . 2_645 ?
O4 Cu2 O4 176.3(2) 4_565 2_645 ?
O4 Cu2 O4 176.3(2) . 3_765 ?
O4 Cu2 O4 89.940(9) 4_565 3_765 ?
O4 Cu2 O4 89.940(9) 2_645 3_765 ?
O4 Cu2 Cl2 91.85(12) . . ?
O4 Cu2 Cl2 91.85(12) 4_565 . ?
O4 Cu2 Cl2 91.85(12) 2_645 . ?
O4 Cu2 Cl2 91.85(12) 3_765 . ?
Cu1 Cl1 Cu1 71.15(5) 2_645 3_765 ?
Cu1 Cl1 Cu1 110.72(10) 2_645 4_565 ?
Cu1 Cl1 Cu1 71.15(5) 3_765 4_565 ?
Cu1 Cl1 Cu1 71.15(5) 2_645 . ?
Cu1 Cl1 Cu1 110.72(10) 3_765 . ?
Cu1 Cl1 Cu1 71.15(5) 4_565 . ?
O4 P1 O3 106.2(2) . 6_557 ?
O4 P1 O2 111.9(2) . 7_657 ?
O3 P1 O2 113.3(2) 6_557 7_657 ?
O4 P1 O1 110.5(2) . . ?
O3 P1 O1 108.4(2) 6_557 . ?
O2 P1 O1 106.5(2) 7_657 . ?
O4 P1 Sr1 69.29(16) . 2_645 ?
O3 P1 Sr1 36.99(17) 6_557 2_645 ?
O2 P1 Sr1 129.94(17) 7_657 2_645 ?
O1 P1 Sr1 120.10(16) . 2_645 ?
P1 O1 Cu1 124.2(2) . . ?
P1 O1 Cu1 126.3(2) . 4_565 ?
Cu1 O1 Cu1 106.86(16) . 4_565 ?
P1 O2 Cu1 123.3(2) 7_647 . ?
P1 O2 Sr1 134.4(2) 7_647 5_467 ?
Cu1 O2 Sr1 102.26(15) . 5_467 ?
P1 O3 Cu1 127.1(3) 6_557 . ?
P1 O3 Sr1 121.9(2) 6_557 5_467 ?
Cu1 O3 Sr1 109.47(16) . 5_467 ?
P1 O4 Cu2 125.5(2) . . ?
O3 Sr1 O3 100.3(2) 5_567 7_657 ?
O3 Sr1 O5 108.04(15) 5_567 . ?
O3 Sr1 O5 122.17(18) 7_657 . ?
O3 Sr1 O5 122.17(18) 5_567 3_775 ?
O3 Sr1 O5 108.04(15) 7_657 3_775 ?
O5 Sr1 O5 97.9(3) . 3_775 ?
O3 Sr1 O6 163.2(2) 5_567 2_655 ?
O3 Sr1 O6 70.72(16) 7_657 2_655 ?
O5 Sr1 O6 67.9(2) . 2_655 ?
O5 Sr1 O6 74.5(3) 3_775 2_655 ?
O3 Sr1 O6 70.72(16) 5_567 4_565 ?
O3 Sr1 O6 163.2(2) 7_657 4_565 ?
O5 Sr1 O6 74.5(3) . 4_565 ?
O5 Sr1 O6 67.9(2) 3_775 4_565 ?
O6 Sr1 O6 121.4(3) 2_655 4_565 ?
O3 Sr1 O2 60.47(11) 5_567 5_567 ?
O3 Sr1 O2 78.44(12) 7_657 5_567 ?
O5 Sr1 O2 159.04(18) . 5_567 ?
O5 Sr1 O2 77.08(17) 3_775 5_567 ?
O6 Sr1 O2 128.30(17) 2_655 5_567 ?
O6 Sr1 O2 84.8(2) 4_565 5_567 ?
O3 Sr1 O2 78.44(12) 5_567 7_657 ?
O3 Sr1 O2 60.47(11) 7_657 7_657 ?
O5 Sr1 O2 77.08(17) . 7_657 ?
O5 Sr1 O2 159.04(18) 3_775 7_657 ?
O6 Sr1 O2 84.8(2) 2_655 7_657 ?
O6 Sr1 O2 128.30(17) 4_565 7_657 ?
O2 Sr1 O2 114.53(18) 5_567 7_657 ?
O3 Sr1 P1 112.18(11) 5_567 2_655 ?
O3 Sr1 P1 21.09(9) 7_657 2_655 ?
O5 Sr1 P1 128.47(15) . 2_655 ?
O5 Sr1 P1 86.96(13) 3_775 2_655 ?
O6 Sr1 P1 64.19(14) 2_655 2_655 ?
O6 Sr1 P1 149.25(18) 4_565 2_655 ?
O2 Sr1 P1 72.05(9) 5_567 2_655 ?
O2 Sr1 P1 80.77(8) 7_657 2_655 ?
O3 Sr1 P1 21.09(9) 5_567 4_565 ?
O3 Sr1 P1 112.18(11) 7_657 4_565 ?
O5 Sr1 P1 86.97(13) . 4_565 ?
O5 Sr1 P1 128.47(15) 3_775 4_565 ?
O6 Sr1 P1 149.25(18) 2_655 4_565 ?
O6 Sr1 P1 64.19(14) 4_565 4_565 ?
O2 Sr1 P1 80.77(8) 5_567 4_565 ?
O2 Sr1 P1 72.05(9) 7_657 4_565 ?
P1 Sr1 P1 128.65(6) 2_655 4_565 ?
O3 Sr1 Cu1 29.62(9) 5_567 5_567 ?
O3 Sr1 Cu1 87.64(11) 7_657 5_567 ?
O5 Sr1 Cu1 136.29(13) . 5_567 ?
O5 Sr1 Cu1 102.11(16) 3_775 5_567 ?
O6 Sr1 Cu1 155.22(14) 2_655 5_567 ?
O6 Sr1 Cu1 77.69(18) 4_565 5_567 ?
O2 Sr1 Cu1 30.97(8) 5_567 5_567 ?
O2 Sr1 Cu1 95.13(10) 7_657 5_567 ?
P1 Sr1 Cu1 91.28(3) 2_655 5_567 ?
P1 Sr1 Cu1 50.38(3) 4_565 5_567 ?
O3 Sr1 Cu1 87.64(11) 5_567 7_657 ?
O3 Sr1 Cu1 29.62(9) 7_657 7_657 ?
O5 Sr1 Cu1 102.11(16) . 7_657 ?
O5 Sr1 Cu1 136.29(13) 3_775 7_657 ?
O6 Sr1 Cu1 77.69(18) 2_655 7_657 ?
O6 Sr1 Cu1 155.22(14) 4_565 7_657 ?
O2 Sr1 Cu1 95.13(10) 5_567 7_657 ?
O2 Sr1 Cu1 30.97(8) 7_657 7_657 ?
P1 Sr1 Cu1 50.38(3) 2_655 7_657 ?
P1 Sr1 Cu1 91.28(3) 4_565 7_657 ?
Cu1 Sr1 Cu1 89.51(4) 5_567 7_657 ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1525397'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br2 Cu5 O16 P4, 12(H O0.50), 2(Sr)'
_chemical_formula_sum            'Br2 Cu5 H16 O24 P4 Sr2'
_chemical_formula_weight         1176.80

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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

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

_cell_length_a                   9.6799(6)
_cell_length_b                   9.6799(6)
_cell_length_c                   12.5073(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1171.94(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3423
_cell_measurement_theta_min      2.6608
_cell_measurement_theta_max      27.4740

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    12.753
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8854
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.661
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             815
_reflns_number_gt                728
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0320P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         811
_refine_ls_number_parameters     80
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.007
_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
Cu1 Cu 0.51950(4) 0.7500 0.05522(4) 0.01523(14) Uani 1 2 d S T P . .
Cu2 Cu 0.2500 0.2500 0.23751(7) 0.0093(2) Uani 1 8 d S T P . .
Br1 Br 0.7500 0.7500 0.19468(6) 0.01468(18) Uani 1 8 d S T P . .
Br2 Br 0.2500 0.2500 0.47450(7) 0.0261(2) Uani 1 8 d S T P . .
P1 P 0.45520(7) 0.45520(7) 0.13723(8) 0.0231(3) Uani 1 2 d S T P . .
O1 O 0.39292(18) 0.39292(18) 0.0328(2) 0.0141(5) Uani 1 2 d S T P . .
O2 O 0.4231(2) 0.6105(2) 0.13754(17) 0.0259(5) Uani 1 1 d . . . . .
O3 O 0.4168(3) 0.3622(3) 0.2343(3) 0.0105(8) Uani 0.5 1 d . . P . .
Sr1 Sr 0.2500 0.7500 0.26116(4) 0.01612(14) Uani 1 4 d DS T P . .
O4A O 0.4604(5) 0.6474(5) 0.3786(4) 0.0326(10) Uani 0.5 1 d D . P . .
H4A H 0.480(4) 0.5654(16) 0.372(4) 0.049 Uiso 0.5 1 d D U P . .
H4B H 0.525(3) 0.699(2) 0.394(5) 0.049 Uiso 0.5 1 d D U P . .
O4B O 0.1463(5) 0.5723(4) 0.3932(4) 0.0368(11) Uani 0.5 1 d D . P . .
H4C H 0.145(7) 0.585(3) 0.4591(10) 0.055 Uiso 0.5 1 d D U P . .
H4D H 0.145(7) 0.4882(14) 0.379(3) 0.055 Uiso 0.5 1 d D U 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
Cu1 O2 1.938(2) . ?
Cu1 O2 1.938(2) 15_575 ?
Cu1 O1 1.9609(16) 9_665 ?
Cu1 O1 1.9609(16) 12_665 ?
Cu1 Br1 2.8321(7) . ?
Cu1 Sr1 3.6660(6) . ?
Cu2 O3 1.946(3) 16 ?
Cu2 O3 1.946(3) . ?
Cu2 O3 1.946(3) 13_655 ?
Cu2 O3 1.946(3) 2 ?
Cu2 O3 1.946(3) 14_665 ?
Cu2 O3 1.946(3) 3 ?
Cu2 O3 1.946(3) 15_565 ?
Cu2 O3 1.946(3) 4 ?
Cu2 Br2 2.9641(13) . ?
Br1 Cu1 2.8321(7) 2_655 ?
Br1 Cu1 2.8321(7) 4_565 ?
Br1 Cu1 2.8321(7) 3_665 ?
P1 O2 1.535(2) 16 ?
P1 O2 1.535(2) . ?
P1 O3 1.556(3) . ?
P1 O3 1.556(3) 16 ?
P1 O1 1.560(3) . ?
O1 Cu1 1.9609(16) 10_565 ?
O1 Cu1 1.9609(16) 9_665 ?
O2 Sr1 2.649(2) . ?
O3 O3 0.748(6) 16 ?
Sr1 O4B 2.587(5) 3_565 ?
Sr1 O4B 2.587(5) 15_575 ?
Sr1 O4B 2.587(5) 13_655 ?
Sr1 O4B 2.587(5) . ?
Sr1 O2 2.649(2) 13_655 ?
Sr1 O2 2.649(2) 15_575 ?
Sr1 O2 2.649(2) 3_565 ?
Sr1 O4A 2.700(4) . ?
Sr1 O4A 2.700(4) 15_575 ?
Sr1 O4A 2.700(4) 13_655 ?
Sr1 O4A 2.700(4) 3_565 ?
O4A O4B 1.275(7) 13_655 ?
O4A H4A 0.821(10) . ?
O4A H4B 0.821(10) . ?
O4B O4A 1.275(7) 13_655 ?
O4B H4C 0.835(10) . ?
O4B H4D 0.835(10) . ?

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
O2 Cu1 O2 88.34(13) . 15_575 ?
O2 Cu1 O1 90.87(10) . 9_665 ?
O2 Cu1 O1 176.64(10) 15_575 9_665 ?
O2 Cu1 O1 176.64(10) . 12_665 ?
O2 Cu1 O1 90.87(10) 15_575 12_665 ?
O1 Cu1 O1 89.74(15) 9_665 12_665 ?
O2 Cu1 Br1 93.00(7) . . ?
O2 Cu1 Br1 93.00(7) 15_575 . ?
O1 Cu1 Br1 90.30(7) 9_665 . ?
O1 Cu1 Br1 90.30(7) 12_665 . ?
O2 Cu1 Sr1 44.26(6) . . ?
O2 Cu1 Sr1 44.26(6) 15_575 . ?
O1 Cu1 Sr1 134.61(7) 9_665 . ?
O1 Cu1 Sr1 134.61(7) 12_665 . ?
Br1 Cu1 Sr1 97.349(19) . . ?
O3 Cu2 O3 22.17(17) 16 . ?
O3 Cu2 O3 89.975(5) 16 13_655 ?
O3 Cu2 O3 112.13(17) . 13_655 ?
O3 Cu2 O3 67.81(17) 16 2 ?
O3 Cu2 O3 89.975(5) . 2 ?
O3 Cu2 O3 22.17(17) 13_655 2 ?
O3 Cu2 O3 177.6(2) 16 14_665 ?
O3 Cu2 O3 157.71(17) . 14_665 ?
O3 Cu2 O3 89.975(5) 13_655 14_665 ?
O3 Cu2 O3 112.13(17) 2 14_665 ?
O3 Cu2 O3 157.71(17) 16 3 ?
O3 Cu2 O3 177.6(2) . 3 ?
O3 Cu2 O3 67.81(17) 13_655 3 ?
O3 Cu2 O3 89.976(5) 2 3 ?
O3 Cu2 O3 22.16(17) 14_665 3 ?
O3 Cu2 O3 89.976(5) 16 15_565 ?
O3 Cu2 O3 67.81(17) . 15_565 ?
O3 Cu2 O3 177.6(2) 13_655 15_565 ?
O3 Cu2 O3 157.71(17) 2 15_565 ?
O3 Cu2 O3 89.975(4) 14_665 15_565 ?
O3 Cu2 O3 112.13(17) 3 15_565 ?
O3 Cu2 O3 112.13(17) 16 4 ?
O3 Cu2 O3 89.975(5) . 4 ?
O3 Cu2 O3 157.71(17) 13_655 4 ?
O3 Cu2 O3 177.6(2) 2 4 ?
O3 Cu2 O3 67.81(17) 14_665 4 ?
O3 Cu2 O3 89.975(5) 3 4 ?
O3 Cu2 O3 22.16(17) 15_565 4 ?
O3 Cu2 Br2 91.19(10) 16 . ?
O3 Cu2 Br2 91.19(10) . . ?
O3 Cu2 Br2 91.19(10) 13_655 . ?
O3 Cu2 Br2 91.19(10) 2 . ?
O3 Cu2 Br2 91.19(10) 14_665 . ?
O3 Cu2 Br2 91.19(10) 3 . ?
O3 Cu2 Br2 91.19(10) 15_565 . ?
O3 Cu2 Br2 91.19(10) 4 . ?
Cu1 Br1 Cu1 67.709(16) . 2_655 ?
Cu1 Br1 Cu1 67.709(16) . 4_565 ?
Cu1 Br1 Cu1 103.97(3) 2_655 4_565 ?
Cu1 Br1 Cu1 103.97(3) . 3_665 ?
Cu1 Br1 Cu1 67.708(16) 2_655 3_665 ?
Cu1 Br1 Cu1 67.708(16) 4_565 3_665 ?
O2 P1 O2 113.38(16) 16 . ?
O2 P1 O3 96.58(13) 16 . ?
O2 P1 O3 121.09(15) . . ?
O2 P1 O3 121.08(15) 16 16 ?
O2 P1 O3 96.58(13) . 16 ?
O3 P1 O3 27.8(2) . 16 ?
O2 P1 O1 107.60(10) 16 . ?
O2 P1 O1 107.60(10) . . ?
O3 P1 O1 109.70(16) . . ?
O3 P1 O1 109.70(16) 16 . ?
P1 O1 Cu1 125.16(7) . 10_565 ?
P1 O1 Cu1 125.16(7) . 9_665 ?
Cu1 O1 Cu1 107.14(13) 10_565 9_665 ?
P1 O2 Cu1 125.69(13) . . ?
P1 O2 Sr1 128.95(11) . . ?
Cu1 O2 Sr1 105.05(9) . . ?
O3 O3 P1 76.09(10) 16 . ?
O3 O3 Cu2 78.92(8) 16 . ?
P1 O3 Cu2 122.48(19) . . ?
O4B Sr1 O4B 45.7(2) 3_565 15_575 ?
O4B Sr1 O4B 83.3(2) 3_565 13_655 ?
O4B Sr1 O4B 100.7(2) 15_575 13_655 ?
O4B Sr1 O4B 100.7(2) 3_565 . ?
O4B Sr1 O4B 83.3(2) 15_575 . ?
O4B Sr1 O4B 45.7(2) 13_655 . ?
O4B Sr1 O2 117.76(13) 3_565 . ?
O4B Sr1 O2 163.07(12) 15_575 . ?
O4B Sr1 O2 77.77(12) 13_655 . ?
O4B Sr1 O2 106.20(11) . . ?
O4B Sr1 O2 163.07(12) 3_565 13_655 ?
O4B Sr1 O2 117.76(13) 15_575 13_655 ?
O4B Sr1 O2 106.20(11) 13_655 13_655 ?
O4B Sr1 O2 77.77(12) . 13_655 ?
O2 Sr1 O2 78.44(8) . 13_655 ?
O4B Sr1 O2 77.77(12) 3_565 15_575 ?
O4B Sr1 O2 106.20(11) 15_575 15_575 ?
O4B Sr1 O2 117.76(13) 13_655 15_575 ?
O4B Sr1 O2 163.07(12) . 15_575 ?
O2 Sr1 O2 61.27(8) . 15_575 ?
O2 Sr1 O2 108.60(10) 13_655 15_575 ?
O4B Sr1 O2 106.20(11) 3_565 3_565 ?
O4B Sr1 O2 77.77(12) 15_575 3_565 ?
O4B Sr1 O2 163.07(12) 13_655 3_565 ?
O4B Sr1 O2 117.76(13) . 3_565 ?
O2 Sr1 O2 108.60(10) . 3_565 ?
O2 Sr1 O2 61.27(8) 13_655 3_565 ?
O2 Sr1 O2 78.44(8) 15_575 3_565 ?
O4B Sr1 O4A 66.70(15) 3_565 . ?
O4B Sr1 O4A 100.95(15) 15_575 . ?
O4B Sr1 O4A 27.81(15) 13_655 . ?
O4B Sr1 O4A 72.60(17) . . ?
O2 Sr1 O4A 69.72(12) . . ?
O2 Sr1 O4A 127.37(11) 13_655 . ?
O2 Sr1 O4A 91.61(12) 15_575 . ?
O2 Sr1 O4A 169.04(11) 3_565 . ?
O4B Sr1 O4A 27.81(15) 3_565 15_575 ?
O4B Sr1 O4A 72.60(17) 15_575 15_575 ?
O4B Sr1 O4A 66.70(15) 13_655 15_575 ?
O4B Sr1 O4A 100.95(15) . 15_575 ?
O2 Sr1 O4A 91.61(12) . 15_575 ?
O2 Sr1 O4A 169.04(11) 13_655 15_575 ?
O2 Sr1 O4A 69.72(12) 15_575 15_575 ?
O2 Sr1 O4A 127.37(11) 3_565 15_575 ?
O4A Sr1 O4A 43.2(2) . 15_575 ?
O4B Sr1 O4A 100.95(15) 3_565 13_655 ?
O4B Sr1 O4A 66.70(15) 15_575 13_655 ?
O4B Sr1 O4A 72.60(17) 13_655 13_655 ?
O4B Sr1 O4A 27.81(15) . 13_655 ?
O2 Sr1 O4A 127.37(11) . 13_655 ?
O2 Sr1 O4A 69.72(12) 13_655 13_655 ?
O2 Sr1 O4A 169.04(11) 15_575 13_655 ?
O2 Sr1 O4A 91.61(12) 3_565 13_655 ?
O4A Sr1 O4A 97.9(2) . 13_655 ?
O4A Sr1 O4A 114.1(2) 15_575 13_655 ?
O4B Sr1 O4A 72.60(17) 3_565 3_565 ?
O4B Sr1 O4A 27.81(15) 15_575 3_565 ?
O4B Sr1 O4A 100.95(15) 13_655 3_565 ?
O4B Sr1 O4A 66.70(15) . 3_565 ?
O2 Sr1 O4A 169.03(11) . 3_565 ?
O2 Sr1 O4A 91.61(12) 13_655 3_565 ?
O2 Sr1 O4A 127.37(11) 15_575 3_565 ?
O2 Sr1 O4A 69.72(12) 3_565 3_565 ?
O4A Sr1 O4A 114.1(2) . 3_565 ?
O4A Sr1 O4A 97.9(2) 15_575 3_565 ?
O4A Sr1 O4A 43.2(2) 13_655 3_565 ?
O4B O4A Sr1 71.2(3) 13_655 . ?
O4B O4A H4A 70(3) 13_655 . ?
Sr1 O4A H4A 118.4(18) . . ?
O4B O4A H4B 158(5) 13_655 . ?
Sr1 O4A H4B 118.7(18) . . ?
H4A O4A H4B 115.4(18) . . ?
O4A O4B Sr1 81.0(3) 13_655 . ?
O4A O4B H4C 93(5) 13_655 . ?
Sr1 O4B H4C 122.3(19) . . ?
O4A O4B H4D 121(5) 13_655 . ?
Sr1 O4B H4D 121.1(19) . . ?
H4C O4B H4D 111.3(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4A H4A O3 0.821(10) 2.52(3) 3.024(6) 121(2) 16
O4A H4A O4A 0.821(10) 1.91(3) 2.561(9) 135(3) 16
O4A H4A O4B 0.821(10) 2.250(13) 3.048(7) 164(3) 4
O4A H4B Br2 0.821(10) 2.775(19) 3.496(5) 148(3) 9_666
O4B H4C O4A 0.835(10) 2.077(18) 2.871(7) 159(3) 10_566
O4B H4C O4B 0.835(10) 2.06(2) 2.858(10) 159(6) 6_456
O4B H4D Br2 0.835(10) 2.79(5) 3.432(5) 135(5) .
O4B H4D O3 0.835(10) 1.93(3) 2.494(6) 123(3) 2
O4B H4D O3 0.835(10) 2.26(4) 2.909(6) 135(5) 13_655
O4B H4D O4B 0.835(10) 2.48(6) 2.992(9) 121(5) 14_665

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.135

_shelxl_version_number           2014-3

