#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4109897
loop_
_publ_author_name
'Geoffrey Hyett'
'Nicolas Barrier'
'Simon J. Clarke'
'Joke Hadermann'
_publ_section_title
;
 Topotactic Oxidative and Reductive Control of the Structures and
 Properties of Layered Manganese Oxychalcogenides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11192
_journal_page_last               11201
_journal_paper_doi               10.1021/ja073048m
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu2 Mn2.94 O7.42 S2 Sr4'
_chemical_formula_sum            'Cu2 Mn2.94 O7.42 S2 Sr4'
_chemical_formula_weight         821.8
_chemical_name_systematic
;
 Strontium manganese copper oxide sulfide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-02-13T10:17:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.90460(10)
_cell_length_b                   3.90460(10)
_cell_length_c                   34.4682(13)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     525.50(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.203092
_diffrn_orient_matrix_UB_12      -0.15796E-1
_diffrn_orient_matrix_UB_13      0.175844E-1
_diffrn_orient_matrix_UB_21      -0.152798
_diffrn_orient_matrix_UB_22      -0.314548E-1
_diffrn_orient_matrix_UB_23      -0.230089E-1
_diffrn_orient_matrix_UB_31      0.315923E-1
_diffrn_orient_matrix_UB_32      -0.253678
_diffrn_orient_matrix_UB_33      0.1758E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            5417
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    27.99
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.4067
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.193
_exptl_crystal_description       plate
_exptl_crystal_F_000             749.6
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+1.4663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                446
_reflns_number_total             568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073048msi20070501_094305.cif
_cod_data_source_block           abs
_cod_database_code               4109897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+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, -z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+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, z+1/2'
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
Sr1 Sr 0.5 0.5 0.05980(2) 0.02498(19) Uani 1 8 d S
Sr2 Sr 0.5 0.5 0.166407(16) 0.00992(14) Uani 1 8 d S
Cu1 Cu 0.5 0 0.25 0.0195(2) Uani 1 8 d S
Mn1 Mn 0 0 0.11381(3) 0.00972(17) Uani 1 8 d S
Mn2 Mn 0 0 0 0.0122(4) Uani 0.936(6) 16 d SP
S1 S 0 0 0.20828(4) 0.0112(3) Uani 1 8 d S
O2 O 0.5 0.070(8) 0 0.044(9) Uani 0.356(12) 4 d SP
O1 O 0 0 0.05432(16) 0.0297(14) Uani 1 8 d S
O3 O 0.5 0 0.11957(9) 0.0141(5) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.012
-1 0 0 0.02
0 1 0 0.025
0 -1 0 0.022
0 0 1 0.005
0 0 -1 0.005
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
O2 Sr1 O2 53.0(6) 5 .
O2 Sr1 O2 78.3(10) 5 21_665
O2 Sr1 O2 53.0(6) . 21_665
O2 Sr1 O2 53.0(6) 5 17_665
O2 Sr1 O2 78.3(10) . 17_665
O2 Sr1 O2 53.0(6) 21_665 17_665
O2 Sr1 O1 60.1(3) 5 .
O2 Sr1 O1 60.1(3) . .
O2 Sr1 O1 113.1(3) 21_665 .
O2 Sr1 O1 113.1(3) 17_665 .
O2 Sr1 O1 113.1(3) 5 1_665
O2 Sr1 O1 113.1(3) . 1_665
O2 Sr1 O1 60.1(3) 21_665 1_665
O2 Sr1 O1 60.1(3) 17_665 1_665
O1 Sr1 O1 172.2(2) . 1_665
O2 Sr1 O1 60.1(3) 5 1_565
O2 Sr1 O1 113.1(3) . 1_565
O2 Sr1 O1 113.1(3) 21_665 1_565
O2 Sr1 O1 60.1(3) 17_665 1_565
O1 Sr1 O1 89.733(15) . 1_565
O1 Sr1 O1 89.733(15) 1_665 1_565
O2 Sr1 O1 113.1(3) 5 1_655
O2 Sr1 O1 60.1(3) . 1_655
O2 Sr1 O1 60.1(3) 21_665 1_655
O2 Sr1 O1 113.1(3) 17_665 1_655
O1 Sr1 O1 89.733(15) . 1_655
O1 Sr1 O1 89.733(16) 1_665 1_655
O1 Sr1 O1 172.2(2) 1_565 1_655
O2 Sr1 O3 175.7(5) 5 21_665
O2 Sr1 O3 124.3(3) . 21_665
O2 Sr1 O3 97.4(5) 21_665 21_665
O2 Sr1 O3 124.3(3) 17_665 21_665
O1 Sr1 O3 122.33(10) . 21_665
O1 Sr1 O3 64.17(10) 1_665 21_665
O1 Sr1 O3 122.33(10) 1_565 21_665
O1 Sr1 O3 64.17(10) 1_655 21_665
O2 Sr1 O3 124.3(3) 5 1_565
O2 Sr1 O3 175.7(5) . 1_565
O2 Sr1 O3 124.3(3) 21_665 1_565
O2 Sr1 O3 97.4(5) 17_665 1_565
O1 Sr1 O3 122.33(10) . 1_565
O1 Sr1 O3 64.17(10) 1_665 1_565
O1 Sr1 O3 64.17(10) 1_565 1_565
O1 Sr1 O3 122.33(10) 1_655 1_565
O3 Sr1 O3 58.21(5) 21_665 1_565
O2 Sr1 O3 124.3(3) 5 .
O2 Sr1 O3 97.4(5) . .
O2 Sr1 O3 124.3(3) 21_665 .
O2 Sr1 O3 175.7(5) 17_665 .
O1 Sr1 O3 64.17(10) . .
O1 Sr1 O3 122.33(10) 1_665 .
O1 Sr1 O3 122.33(10) 1_565 .
O1 Sr1 O3 64.17(10) 1_655 .
O3 Sr1 O3 58.21(5) 21_665 .
O3 Sr1 O3 86.92(9) 1_565 .
O2 Sr1 O3 97.4(5) 5 21_565
O2 Sr1 O3 124.3(3) . 21_565
O2 Sr1 O3 175.7(5) 21_665 21_565
O2 Sr1 O3 124.3(3) 17_665 21_565
O1 Sr1 O3 64.17(10) . 21_565
O1 Sr1 O3 122.33(10) 1_665 21_565
O1 Sr1 O3 64.17(10) 1_565 21_565
O1 Sr1 O3 122.33(10) 1_655 21_565
O3 Sr1 O3 86.92(9) 21_665 21_565
O3 Sr1 O3 58.21(5) 1_565 21_565
O3 Sr1 O3 58.21(5) . 21_565
O3 Sr2 O3 66.04(6) 21_565 .
O3 Sr2 O3 100.82(11) 21_565 21_665
O3 Sr2 O3 66.04(6) . 21_665
O3 Sr2 O3 66.04(6) 21_565 1_565
O3 Sr2 O3 100.82(11) . 1_565
O3 Sr2 O3 66.04(6) 21_665 1_565
O3 Sr2 S1 141.090(14) 21_565 1_665
O3 Sr2 S1 141.090(14) . 1_665
O3 Sr2 S1 79.18(5) 21_665 1_665
O3 Sr2 S1 79.18(5) 1_565 1_665
O3 Sr2 S1 79.18(5) 21_565 1_565
O3 Sr2 S1 141.090(14) . 1_565
O3 Sr2 S1 141.090(14) 21_665 1_565
O3 Sr2 S1 79.18(5) 1_565 1_565
S1 Sr2 S1 77.61(2) 1_665 1_565
O3 Sr2 S1 141.090(14) 21_565 1_655
O3 Sr2 S1 79.18(5) . 1_655
O3 Sr2 S1 79.18(5) 21_665 1_655
O3 Sr2 S1 141.090(14) 1_565 1_655
S1 Sr2 S1 77.61(2) 1_665 1_655
S1 Sr2 S1 124.81(5) 1_565 1_655
O3 Sr2 S1 79.18(5) 21_565 .
O3 Sr2 S1 79.18(5) . .
O3 Sr2 S1 141.090(14) 21_665 .
O3 Sr2 S1 141.090(14) 1_565 .
S1 Sr2 S1 124.81(5) 1_665 .
S1 Sr2 S1 77.61(2) 1_565 .
S1 Sr2 S1 77.61(2) 1_655 .
O3 Sr2 Mn1 36.363(8) 21_565 .
O3 Sr2 Mn1 36.363(8) . .
O3 Sr2 Mn1 96.07(5) 21_665 .
O3 Sr2 Mn1 96.07(5) 1_565 .
S1 Sr2 Mn1 174.31(3) 1_665 .
S1 Sr2 Mn1 104.729(14) 1_565 .
S1 Sr2 Mn1 104.729(14) 1_655 .
S1 Sr2 Mn1 60.88(3) . .
O3 Sr2 Mn1 96.07(5) 21_565 1_665
O3 Sr2 Mn1 96.07(5) . 1_665
O3 Sr2 Mn1 36.363(8) 21_665 1_665
O3 Sr2 Mn1 36.363(8) 1_565 1_665
S1 Sr2 Mn1 60.88(3) 1_665 1_665
S1 Sr2 Mn1 104.728(14) 1_565 1_665
S1 Sr2 Mn1 104.728(14) 1_655 1_665
S1 Sr2 Mn1 174.31(3) . 1_665
Mn1 Sr2 Mn1 113.42(3) . 1_665
O3 Sr2 Mn1 36.363(8) 21_565 1_565
O3 Sr2 Mn1 96.07(5) . 1_565
O3 Sr2 Mn1 96.07(5) 21_665 1_565
O3 Sr2 Mn1 36.363(8) 1_565 1_565
S1 Sr2 Mn1 104.729(14) 1_665 1_565
S1 Sr2 Mn1 60.88(3) 1_565 1_565
S1 Sr2 Mn1 174.31(3) 1_655 1_565
S1 Sr2 Mn1 104.728(14) . 1_565
Mn1 Sr2 Mn1 72.469(16) . 1_565
Mn1 Sr2 Mn1 72.469(16) 1_665 1_565
O3 Sr2 Mn1 96.07(5) 21_565 1_655
O3 Sr2 Mn1 36.363(8) . 1_655
O3 Sr2 Mn1 36.363(8) 21_665 1_655
O3 Sr2 Mn1 96.07(5) 1_565 1_655
S1 Sr2 Mn1 104.729(14) 1_665 1_655
S1 Sr2 Mn1 174.31(3) 1_565 1_655
S1 Sr2 Mn1 60.88(3) 1_655 1_655
S1 Sr2 Mn1 104.728(14) . 1_655
Mn1 Sr2 Mn1 72.469(16) . 1_655
Mn1 Sr2 Mn1 72.469(16) 1_665 1_655
Mn1 Sr2 Mn1 113.42(3) 1_565 1_655
S1 Cu1 S1 110.60(3) . 25
S1 Cu1 S1 110.60(3) . 25_545
S1 Cu1 S1 107.24(6) 25 25_545
S1 Cu1 S1 107.24(6) . 1_655
S1 Cu1 S1 110.60(3) 25 1_655
S1 Cu1 S1 110.60(3) 25_545 1_655
S1 Cu1 Cu1 124.702(15) . 25_655
S1 Cu1 Cu1 55.298(15) 25 25_655
S1 Cu1 Cu1 124.702(15) 25_545 25_655
S1 Cu1 Cu1 55.298(15) 1_655 25_655
S1 Cu1 Cu1 55.298(15) . 25_545
S1 Cu1 Cu1 124.702(15) 25 25_545
S1 Cu1 Cu1 55.298(15) 25_545 25_545
S1 Cu1 Cu1 124.702(15) 1_655 25_545
Cu1 Cu1 Cu1 180 25_655 25_545
S1 Cu1 Cu1 55.298(15) . 25
S1 Cu1 Cu1 55.298(15) 25 25
S1 Cu1 Cu1 124.702(15) 25_545 25
S1 Cu1 Cu1 124.702(15) 1_655 25
Cu1 Cu1 Cu1 90 25_655 25
Cu1 Cu1 Cu1 90 25_545 25
S1 Cu1 Cu1 124.702(15) . 25_645
S1 Cu1 Cu1 124.702(15) 25 25_645
S1 Cu1 Cu1 55.298(15) 25_545 25_645
S1 Cu1 Cu1 55.298(15) 1_655 25_645
Cu1 Cu1 Cu1 90 25_655 25_645
Cu1 Cu1 Cu1 90 25_545 25_645
Cu1 Cu1 Cu1 180 25 25_645
S1 Cu1 Sr2 60.59(2) . 1_545
S1 Cu1 Sr2 160.50(3) 25 1_545
S1 Cu1 Sr2 92.26(3) 25_545 1_545
S1 Cu1 Sr2 60.59(2) 1_655 1_545
Cu1 Cu1 Sr2 113.368(3) 25_655 1_545
Cu1 Cu1 Sr2 66.632(3) 25_545 1_545
Cu1 Cu1 Sr2 113.368(3) 25 1_545
Cu1 Cu1 Sr2 66.632(3) 25_645 1_545
S1 Cu1 Sr2 160.50(3) . 25_655
S1 Cu1 Sr2 60.59(2) 25 25_655
S1 Cu1 Sr2 60.59(2) 25_545 25_655
S1 Cu1 Sr2 92.26(3) 1_655 25_655
Cu1 Cu1 Sr2 66.632(3) 25_655 25_655
Cu1 Cu1 Sr2 113.368(3) 25_545 25_655
Cu1 Cu1 Sr2 113.368(3) 25 25_655
Cu1 Cu1 Sr2 66.632(3) 25_645 25_655
Sr2 Cu1 Sr2 133.263(7) 1_545 25_655
S1 Cu1 Sr2 92.26(3) . 25
S1 Cu1 Sr2 60.59(2) 25 25
S1 Cu1 Sr2 60.59(2) 25_545 25
S1 Cu1 Sr2 160.50(3) 1_655 25
Cu1 Cu1 Sr2 113.368(3) 25_655 25
Cu1 Cu1 Sr2 66.632(3) 25_545 25
Cu1 Cu1 Sr2 66.632(3) 25 25
Cu1 Cu1 Sr2 113.368(3) 25_645 25
Sr2 Cu1 Sr2 133.263(7) 1_545 25
Sr2 Cu1 Sr2 68.241(11) 25_655 25
S1 Cu1 Sr2 60.59(2) . .
S1 Cu1 Sr2 92.26(3) 25 .
S1 Cu1 Sr2 160.50(3) 25_545 .
S1 Cu1 Sr2 60.59(2) 1_655 .
Cu1 Cu1 Sr2 66.632(3) 25_655 .
Cu1 Cu1 Sr2 113.368(3) 25_545 .
Cu1 Cu1 Sr2 66.632(3) 25 .
Cu1 Cu1 Sr2 113.368(3) 25_645 .
Sr2 Cu1 Sr2 68.241(11) 1_545 .
Sr2 Cu1 Sr2 133.263(7) 25_655 .
Sr2 Cu1 Sr2 133.263(7) 25 .
O3 Mn1 O3 89.414(19) . 21_565
O3 Mn1 O3 89.414(19) . 21
O3 Mn1 O3 168.40(19) 21_565 21
O3 Mn1 O3 168.40(19) . 1_455
O3 Mn1 O3 89.414(19) 21_565 1_455
O3 Mn1 O3 89.414(19) 21 1_455
O3 Mn1 O1 95.80(9) . .
O3 Mn1 O1 95.80(9) 21_565 .
O3 Mn1 O1 95.80(9) 21 .
O3 Mn1 O1 95.80(9) 1_455 .
O3 Mn1 Sr2 49.94(6) . .
O3 Mn1 Sr2 49.94(6) 21_565 .
O3 Mn1 Sr2 122.18(7) 21 .
O3 Mn1 Sr2 122.18(7) 1_455 .
O1 Mn1 Sr2 123.288(17) . .
O3 Mn1 Sr2 122.18(7) . 1_455
O3 Mn1 Sr2 49.94(6) 21_565 1_455
O3 Mn1 Sr2 122.18(7) 21 1_455
O3 Mn1 Sr2 49.94(6) 1_455 1_455
O1 Mn1 Sr2 123.288(17) . 1_455
Sr2 Mn1 Sr2 72.469(16) . 1_455
O3 Mn1 Sr2 49.94(6) . 1_545
O3 Mn1 Sr2 122.18(7) 21_565 1_545
O3 Mn1 Sr2 49.94(6) 21 1_545
O3 Mn1 Sr2 122.18(7) 1_455 1_545
O1 Mn1 Sr2 123.288(17) . 1_545
Sr2 Mn1 Sr2 72.469(16) . 1_545
Sr2 Mn1 Sr2 113.42(3) 1_455 1_545
O3 Mn1 Sr2 122.18(7) . 1_445
O3 Mn1 Sr2 122.18(7) 21_565 1_445
O3 Mn1 Sr2 49.94(6) 21 1_445
O3 Mn1 Sr2 49.94(6) 1_455 1_445
O1 Mn1 Sr2 123.288(17) . 1_445
Sr2 Mn1 Sr2 113.42(3) . 1_445
Sr2 Mn1 Sr2 72.469(16) 1_455 1_445
Sr2 Mn1 Sr2 72.469(16) 1_545 1_445
O3 Mn1 Sr1 129.78(6) . 1_445
O3 Mn1 Sr1 129.78(6) 21_565 1_445
O3 Mn1 Sr1 58.21(7) 21 1_445
O3 Mn1 Sr1 58.21(7) 1_455 1_445
O1 Mn1 Sr1 56.008(17) . 1_445
Sr2 Mn1 Sr1 179.30(3) . 1_445
Sr2 Mn1 Sr1 107.869(7) 1_455 1_445
Sr2 Mn1 Sr1 107.869(7) 1_545 1_445
Sr2 Mn1 Sr1 67.280(14) 1_445 1_445
O3 Mn1 Sr1 58.21(7) . .
O3 Mn1 Sr1 58.21(7) 21_565 .
O3 Mn1 Sr1 129.78(6) 21 .
O3 Mn1 Sr1 129.78(6) 1_455 .
O1 Mn1 Sr1 56.008(17) . .
Sr2 Mn1 Sr1 67.280(14) . .
Sr2 Mn1 Sr1 107.869(7) 1_455 .
Sr2 Mn1 Sr1 107.869(7) 1_545 .
Sr2 Mn1 Sr1 179.30(3) 1_445 .
Sr1 Mn1 Sr1 112.02(3) 1_445 .
O3 Mn1 Sr1 58.21(7) . 1_545
O3 Mn1 Sr1 129.78(6) 21_565 1_545
O3 Mn1 Sr1 58.21(7) 21 1_545
O3 Mn1 Sr1 129.78(6) 1_455 1_545
O1 Mn1 Sr1 56.008(17) . 1_545
Sr2 Mn1 Sr1 107.869(7) . 1_545
Sr2 Mn1 Sr1 179.30(3) 1_455 1_545
Sr2 Mn1 Sr1 67.280(14) 1_545 1_545
Sr2 Mn1 Sr1 107.869(7) 1_445 1_545
Sr1 Mn1 Sr1 71.786(17) 1_445 1_545
Sr1 Mn1 Sr1 71.786(17) . 1_545
O1 Mn2 O1 180 . 17
O1 Mn2 O2 90 . .
O1 Mn2 O2 90 17 .
O1 Mn2 O2 90 . 21
O1 Mn2 O2 90 17 21
O2 Mn2 O2 106.0(18) . 21
O1 Mn2 O2 90 . 5
O1 Mn2 O2 90 17 5
O2 Mn2 O2 74.0(18) . 5
O2 Mn2 O2 180.0(18) 21 5
O1 Mn2 O2 90 . 17
O1 Mn2 O2 90 17 17
O2 Mn2 O2 180 . 17
O2 Mn2 O2 74.0(18) 21 17
O2 Mn2 O2 106.0(18) 5 17
O1 Mn2 O2 90 . 21_565
O1 Mn2 O2 90 17 21_565
O2 Mn2 O2 90.0000(10) . 21_565
O2 Mn2 O2 164.0(18) 21 21_565
O2 Mn2 O2 16.0(18) 5 21_565
O2 Mn2 O2 90.000(2) 17 21_565
O1 Mn2 O2 90 . 5_545
O1 Mn2 O2 90 17 5_545
O2 Mn2 O2 90.0000(10) . 5_545
O2 Mn2 O2 16.0(18) 21 5_545
O2 Mn2 O2 164.0(18) 5 5_545
O2 Mn2 O2 90.0000(10) 17 5_545
O2 Mn2 O2 180.0000(10) 21_565 5_545
O1 Mn2 O2 90 . 17_655
O1 Mn2 O2 90 17 17_655
O2 Mn2 O2 16.0(18) . 17_655
O2 Mn2 O2 90 21 17_655
O2 Mn2 O2 90 5 17_655
O2 Mn2 O2 164.0(18) 17 17_655
O2 Mn2 O2 106.0(18) 21_565 17_655
O2 Mn2 O2 74.0(18) 5_545 17_655
O1 Mn2 O2 90 . 1_455
O1 Mn2 O2 90 17 1_455
O2 Mn2 O2 164.0(18) . 1_455
O2 Mn2 O2 90 21 1_455
O2 Mn2 O2 90 5 1_455
O2 Mn2 O2 16.0(18) 17 1_455
O2 Mn2 O2 74.0(18) 21_565 1_455
O2 Mn2 O2 106.0(18) 5_545 1_455
O2 Mn2 O2 180 17_655 1_455
O1 Mn2 Sr1 53.256(10) . .
O1 Mn2 Sr1 126.744(10) 17 .
O2 Mn2 Sr1 50.2(6) . .
O2 Mn2 Sr1 129.8(6) 21 .
O2 Mn2 Sr1 50.2(6) 5 .
O2 Mn2 Sr1 129.8(6) 17 .
O2 Mn2 Sr1 61.2(6) 21_565 .
O2 Mn2 Sr1 118.8(6) 5_545 .
O2 Mn2 Sr1 61.2(6) 17_655 .
O2 Mn2 Sr1 118.8(6) 1_455 .
O1 Mn2 Sr1 126.744(10) . 17
O1 Mn2 Sr1 53.256(10) 17 17
O2 Mn2 Sr1 129.8(6) . 17
O2 Mn2 Sr1 50.2(6) 21 17
O2 Mn2 Sr1 129.8(6) 5 17
O2 Mn2 Sr1 50.2(6) 17 17
O2 Mn2 Sr1 118.8(6) 21_565 17
O2 Mn2 Sr1 61.2(6) 5_545 17
O2 Mn2 Sr1 118.8(6) 17_655 17
O2 Mn2 Sr1 61.2(6) 1_455 17
Sr1 Mn2 Sr1 180.00(2) . 17
Cu1 S1 Cu1 69.40(3) 25 .
Cu1 S1 Cu1 107.24(6) 25 25_545
Cu1 S1 Cu1 69.40(3) . 25_545
Cu1 S1 Cu1 69.40(3) 25 1_455
Cu1 S1 Cu1 107.24(6) . 1_455
Cu1 S1 Cu1 69.40(3) 25_545 1_455
Cu1 S1 Sr2 141.195(11) 25 1_445
Cu1 S1 Sr2 141.195(11) . 1_445
Cu1 S1 Sr2 76.714(8) 25_545 1_445
Cu1 S1 Sr2 76.714(8) 1_455 1_445
Cu1 S1 Sr2 76.714(8) 25 .
Cu1 S1 Sr2 76.714(8) . .
Cu1 S1 Sr2 141.195(11) 25_545 .
Cu1 S1 Sr2 141.195(11) 1_455 .
Sr2 S1 Sr2 124.81(5) 1_445 .
Cu1 S1 Sr2 141.195(11) 25 1_545
Cu1 S1 Sr2 76.714(8) . 1_545
Cu1 S1 Sr2 76.714(8) 25_545 1_545
Cu1 S1 Sr2 141.195(11) 1_455 1_545
Sr2 S1 Sr2 77.61(2) 1_445 1_545
Sr2 S1 Sr2 77.61(2) . 1_545
Cu1 S1 Sr2 76.714(8) 25 1_455
Cu1 S1 Sr2 141.195(11) . 1_455
Cu1 S1 Sr2 141.195(11) 25_545 1_455
Cu1 S1 Sr2 76.714(8) 1_455 1_455
Sr2 S1 Sr2 77.61(2) 1_445 1_455
Sr2 S1 Sr2 77.61(2) . 1_455
Sr2 S1 Sr2 124.81(5) 1_545 1_455
O2 O2 Mn2 82.0(9) 17_655 .
O2 O2 Mn2 82.0(9) 17_655 1_655
Mn2 O2 Mn2 164.0(18) . 1_655
O2 O2 Sr1 129.2(5) 17_655 .
Mn2 O2 Sr1 95.0(5) . .
Mn2 O2 Sr1 95.0(5) 1_655 .
O2 O2 Sr1 129.2(5) 17_655 17_665
Mn2 O2 Sr1 95.0(5) . 17_665
Mn2 O2 Sr1 95.0(5) 1_655 17_665
Sr1 O2 Sr1 101.7(10) . 17_665
Mn2 O2 Sr1 84.1(7) . 1_545
Mn2 O2 Sr1 84.1(7) 1_655 1_545
Sr1 O2 Sr1 86.36(12) . 1_545
Sr1 O2 Sr1 172.0(9) 17_665 1_545
Mn2 O2 Sr1 84.1(7) . 17_655
Mn2 O2 Sr1 84.1(7) 1_655 17_655
Sr1 O2 Sr1 172.0(9) . 17_655
Sr1 O2 Sr1 86.36(12) 17_665 17_655
Sr1 O2 Sr1 85.6(8) 1_545 17_655
Mn2 O1 Mn1 180 . .
Mn2 O1 Sr1 93.92(11) . .
Mn1 O1 Sr1 86.08(11) . .
Mn2 O1 Sr1 93.92(11) . 1_445
Mn1 O1 Sr1 86.08(11) . 1_445
Sr1 O1 Sr1 172.2(2) . 1_445
Mn2 O1 Sr1 93.92(11) . 1_455
Mn1 O1 Sr1 86.08(11) . 1_455
Sr1 O1 Sr1 89.733(16) . 1_455
Sr1 O1 Sr1 89.733(16) 1_445 1_455
Mn2 O1 Sr1 93.92(11) . 1_545
Mn1 O1 Sr1 86.08(11) . 1_545
Sr1 O1 Sr1 89.733(16) . 1_545
Sr1 O1 Sr1 89.733(16) 1_445 1_545
Sr1 O1 Sr1 172.2(2) 1_455 1_545
Mn1 O3 Mn1 168.40(19) . 1_655
Mn1 O3 Sr2 93.69(6) . .
Mn1 O3 Sr2 93.69(6) 1_655 .
Mn1 O3 Sr2 93.69(6) . 1_545
Mn1 O3 Sr2 93.69(6) 1_655 1_545
Sr2 O3 Sr2 100.82(11) . 1_545
Mn1 O3 Sr1 85.79(7) . 1_545
Mn1 O3 Sr1 85.79(7) 1_655 1_545
Sr2 O3 Sr1 173.05(10) . 1_545
Sr2 O3 Sr1 86.127(18) 1_545 1_545
Mn1 O3 Sr1 85.79(7) . .
Mn1 O3 Sr1 85.79(7) 1_655 .
Sr2 O3 Sr1 86.127(18) . .
Sr2 O3 Sr1 173.05(10) 1_545 .
Sr1 O3 Sr1 86.92(9) 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O2 2.658(19) 5
Sr1 O2 2.658(19) .
Sr1 O2 2.658(19) 21_665
Sr1 O2 2.658(19) 17_665
Sr1 O1 2.7674(4) .
Sr1 O1 2.7674(4) 1_665
Sr1 O1 2.7674(4) 1_565
Sr1 O1 2.7674(4) 1_655
Sr1 O3 2.838(2) 21_665
Sr1 O3 2.838(2) 1_565
Sr1 O3 2.838(2) .
Sr1 O3 2.838(2) 21_565
Sr2 O3 2.533(2) 21_565
Sr2 O3 2.533(2) .
Sr2 O3 2.533(2) 21_665
Sr2 O3 2.533(2) 1_565
Sr2 S1 3.1154(7) 1_665
Sr2 S1 3.1154(7) 1_565
Sr2 S1 3.1154(7) 1_655
Sr2 S1 3.1154(7) .
Sr2 Mn1 3.3029(6) .
Sr2 Mn1 3.3029(6) 1_665
Sr2 Mn1 3.3029(6) 1_565
Sr2 Mn1 3.3029(6) 1_655
Cu1 S1 2.4248(9) .
Cu1 S1 2.4248(9) 25
Cu1 S1 2.4248(9) 25_545
Cu1 S1 2.4248(9) 1_655
Cu1 Cu1 2.76100(10) 25_655
Cu1 Cu1 2.76100(10) 25_545
Cu1 Cu1 2.76100(10) 25
Cu1 Cu1 2.76100(10) 25_645
Cu1 Sr2 3.4804(5) 1_545
Cu1 Sr2 3.4804(5) 25_655
Cu1 Sr2 3.4804(5) 25
Mn1 O3 1.9624(3) .
Mn1 O3 1.9624(3) 21_565
Mn1 O3 1.9624(3) 21
Mn1 O3 1.9624(3) 1_455
Mn1 O1 2.051(5) .
Mn1 Sr2 3.3029(6) 1_455
Mn1 Sr2 3.3029(6) 1_545
Mn1 Sr2 3.3029(6) 1_445
Mn1 Sr1 3.3300(7) 1_445
Mn1 Sr1 3.3300(7) 1_545
Mn2 O1 1.872(5) .
Mn2 O1 1.872(5) 17
Mn2 O2 1.971(4) .
Mn2 O2 1.971(4) 21
Mn2 O2 1.971(4) 5
Mn2 O2 1.971(4) 17
Mn2 O2 1.971(4) 21_565
Mn2 O2 1.971(4) 5_545
Mn2 O2 1.971(4) 17_655
Mn2 O2 1.971(4) 1_455
Mn2 Sr1 3.4455(5) 17
S1 Cu1 2.4248(9) 25
S1 Cu1 2.4248(9) 25_545
S1 Cu1 2.4248(9) 1_455
S1 Sr2 3.1154(7) 1_445
S1 Sr2 3.1154(7) 1_545
S1 Sr2 3.1154(7) 1_455
O2 O2 0.55(6) 17_655
O2 Mn2 1.971(4) 1_655
O2 Sr1 2.658(19) 17_665
O2 Sr1 3.03(2) 1_545
O2 Sr1 3.03(2) 17_655
O1 Sr1 2.7674(4) 1_445
O1 Sr1 2.7674(4) 1_455
O1 Sr1 2.7674(4) 1_545
O3 Mn1 1.9624(3) 1_655
O3 Sr2 2.533(2) 1_545
O3 Sr1 2.838(2) 1_545
