# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_PG_16_820_0m
_database_code_depnum_ccdc_archive 'CCDC 2118236'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H12 Mg N2 O10 S2'
_chemical_formula_weight         288.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   6.1147(3)
_cell_length_b                   5.2369(3)
_cell_length_c                   15.3002(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.574(2)
_cell_angle_gamma                90
_cell_volume                     489.76(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    288(2)
_cell_measurement_reflns_used    13322
_cell_measurement_theta_min      2.663
_cell_measurement_theta_max      32.484

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   0.6377
_exptl_transmission_factor_max   0.7464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      288(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13322
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         32.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1758
_reflns_number_gt                1398
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0446P)²+0.1754P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1758
_refine_ls_number_parameters     89
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.086
_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
S1 S 0.25633(6) 0.27259(7) 0.32710(2) 0.01546(11) Uani 1 1 d . . . . .
Mg2 Mg 0.000000 0.500000 0.500000 0.01458(17) Uani 1 2 d S . P . .
N1 N 0.2702(3) -0.0409(3) 0.32022(10) 0.0258(3) Uani 1 1 d D . . . .
HN11 H 0.391(3) -0.078(4) 0.2825(12) 0.031 Uiso 1 1 d D U . . .
HN12 H 0.142(3) -0.103(4) 0.2898(14) 0.031 Uiso 1 1 d D U . . .
OW1 O -0.1915(2) 0.7594(2) 0.43372(8) 0.0239(3) Uani 1 1 d D . . . .
HW11 H -0.198(4) 0.910(5) 0.4499(16) 0.036 Uiso 1 1 d D U . . .
HW12 H -0.211(4) 0.764(5) 0.3823(16) 0.036 Uiso 1 1 d D U . . .
OW2 O 0.2648(2) 0.7512(2) 0.49587(9) 0.0227(3) Uani 1 1 d D . . . .
HW21 H 0.361(4) 0.712(5) 0.5212(17) 0.034 Uiso 1 1 d D U . . .
HW22 H 0.292(4) 0.784(5) 0.4443(16) 0.034 Uiso 1 1 d D U . . .
O1 O 0.0765(2) 0.3194(3) 0.38517(8) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.2116(2) 0.3797(3) 0.24122(8) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.4660(2) 0.3531(3) 0.36227(10) 0.0339(3) Uani 1 1 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
S1 O3 1.4401(13) . ?
S1 O2 1.4478(13) . ?
S1 O1 1.4532(12) . ?
S1 N1 1.6477(16) . ?
Mg2 OW1 2.0444(12) 3_566 ?
Mg2 OW1 2.0444(12) . ?
Mg2 O1 2.0606(11) . ?
Mg2 O1 2.0606(11) 3_566 ?
Mg2 OW2 2.0886(13) . ?
Mg2 OW2 2.0886(13) 3_566 ?

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 S1 O2 111.71(9) . . ?
O3 S1 O1 113.77(8) . . ?
O2 S1 O1 111.23(8) . . ?
O3 S1 N1 105.60(9) . . ?
O2 S1 N1 109.68(8) . . ?
O1 S1 N1 104.37(8) . . ?
OW1 Mg2 OW1 180.00(7) 3_566 . ?
OW1 Mg2 O1 88.71(5) 3_566 . ?
OW1 Mg2 O1 91.29(5) . . ?
OW1 Mg2 O1 91.29(5) 3_566 3_566 ?
OW1 Mg2 O1 88.71(5) . 3_566 ?
O1 Mg2 O1 180.0 . 3_566 ?
OW1 Mg2 OW2 89.99(6) 3_566 . ?
OW1 Mg2 OW2 90.01(6) . . ?
O1 Mg2 OW2 93.96(5) . . ?
O1 Mg2 OW2 86.04(5) 3_566 . ?
OW1 Mg2 OW2 90.01(6) 3_566 3_566 ?
OW1 Mg2 OW2 89.99(6) . 3_566 ?
O1 Mg2 OW2 86.04(5) . 3_566 ?
O1 Mg2 OW2 93.96(5) 3_566 3_566 ?
OW2 Mg2 OW2 180.0 . 3_566 ?
S1 O1 Mg2 142.38(8) . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_mo_PG_19_1143_0m
_database_code_depnum_ccdc_archive 'CCDC 2118239'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT031_mo_PG_19_1143_0m    
;
PROBLEM: Refined Extinction Parameter Within Range ......      0.500 Sigma
RESPONSE: The value is 0.001(2) -- we leave it in the CIF as it is just within the error 0.
;
# Added during the CSD deposition process: Wednesday 27 October 2021 02:43 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca H6 N2 O7 S2'
_chemical_formula_weight         250.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.990(3)
_cell_length_b                   8.123(3)
_cell_length_c                   12.009(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     779.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5133
_cell_measurement_theta_min      3.027
_cell_measurement_theta_max      27.511

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.5924
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5133
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1773
_reflns_number_gt                1416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.995

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0230P)²+7.2582P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1773
_refine_ls_number_parameters     129
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

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
Ca1 Ca 0.7810(3) 0.4705(3) 0.62770(19) 0.0159(5) Uani 1 1 d . . . . .
S1 S 0.4581(4) 0.1534(4) 0.6433(3) 0.0239(7) Uani 1 1 d . . . . .
O11 O 0.5495(11) 0.3030(10) 0.6192(8) 0.030(2) Uani 1 1 d . . . . .
O12 O 0.6194(12) 0.6552(12) 0.7472(7) 0.030(2) Uani 1 1 d . . . . .
O13 O 0.8391(12) 0.3812(14) 0.4455(7) 0.040(3) Uani 1 1 d . . . . .
N1 N 0.6013(16) 0.0134(14) 0.6525(11) 0.042(3) Uani 1 1 d D . . . .
H11 H 0.582(19) -0.103(6) 0.673(12) 0.051 Uiso 1 1 d D U . . .
H12 H 0.708(10) 0.053(18) 0.684(11) 0.051 Uiso 1 1 d D U . . .
S2 S 0.6383(4) 0.7442(4) 0.3990(2) 0.0245(7) Uani 1 1 d . . . . .
O21 O 0.6288(11) 0.6581(12) 0.5051(7) 0.029(2) Uani 1 1 d . . . . .
O22 O 0.9782(10) 0.6821(10) 0.6316(8) 0.0268(19) Uani 1 1 d . . . . .
O23 O 0.7981(14) 0.3606(13) 0.8107(7) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.7671(15) 0.8988(15) 0.4197(11) 0.037(3) Uani 1 1 d D . . . .
H21 H 0.839(14) 0.997(10) 0.431(11) 0.044 Uiso 1 1 d D U . . .
H22 H 0.728(17) 0.931(16) 0.345(5) 0.044 Uiso 1 1 d D U . . .
OW O 1.0124(15) 0.2801(18) 0.6351(10) 0.072(4) Uani 1 1 d D . . . .
HW1 H 1.07(2) 0.27(3) 0.704(11) 0.086 Uiso 1 1 d D U . . .
HW2 H 1.099(19) 0.29(3) 0.589(13) 0.086 Uiso 1 1 d D U . . .


_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
Ca1 O11 2.298(9) . ?
Ca1 O22 2.333(8) . ?
Ca1 O13 2.351(9) . ?
Ca1 O23 2.376(9) . ?
Ca1 OW 2.412(10) . ?
Ca1 O21 2.443(9) . ?
Ca1 O12 2.445(9) . ?
S1 O11 1.447(8) . ?
S1 O12 1.453(8) 3_646 ?
S1 O13 1.456(9) 4_456 ?
S1 N1 1.617(12) . ?
S2 O23 1.451(10) 2_664 ?
S2 O21 1.455(9) . ?
S2 O22 1.459(8) 4_466 ?
S2 N2 1.643(13) . ?

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
O11 Ca1 O22 168.8(3) . . ?
O11 Ca1 O13 86.3(4) . . ?
O22 Ca1 O13 96.5(4) . . ?
O11 Ca1 O23 82.2(4) . . ?
O22 Ca1 O23 102.7(4) . . ?
O13 Ca1 O23 137.2(3) . . ?
O11 Ca1 OW 103.8(4) . . ?
O22 Ca1 OW 87.4(4) . . ?
O13 Ca1 OW 71.7(4) . . ?
O23 Ca1 OW 71.4(4) . . ?
O11 Ca1 O21 86.7(3) . . ?
O22 Ca1 O21 83.6(3) . . ?
O13 Ca1 O21 74.3(3) . . ?
O23 Ca1 O21 145.1(3) . . ?
OW Ca1 O21 143.5(3) . . ?
O11 Ca1 O12 88.0(3) . . ?
O22 Ca1 O12 83.8(3) . . ?
O13 Ca1 O12 147.1(3) . . ?
O23 Ca1 O12 73.6(3) . . ?
OW Ca1 O12 140.9(4) . . ?
O21 Ca1 O12 73.0(3) . . ?
O11 S1 O12 112.8(6) . 3_646 ?
O11 S1 O13 110.2(6) . 4_456 ?
O12 S1 O13 112.8(6) 3_646 4_456 ?
O11 S1 N1 104.3(6) . . ?
O12 S1 N1 104.3(7) 3_646 . ?
O13 S1 N1 112.1(7) 4_456 . ?
S1 O11 Ca1 153.4(6) . . ?
S1 O12 Ca1 138.5(6) 3_656 . ?
S1 O13 Ca1 150.5(6) 4_556 . ?
O23 S2 O21 112.1(6) 2_664 . ?
O23 S2 O22 111.4(6) 2_664 4_466 ?
O21 S2 O22 111.8(5) . 4_466 ?
O23 S2 N2 109.9(7) 2_664 . ?
O21 S2 N2 105.5(6) . . ?
O22 S2 N2 105.9(6) 4_466 . ?
S2 O21 Ca1 143.3(5) . . ?
S2 O22 Ca1 152.8(6) 4_566 . ?
S2 O23 Ca1 156.3(6) 2_665 . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.158



####################################################################### 
# 
# 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_mo_100_yellow_cryst_c_0m
_database_code_depnum_ccdc_archive 'CCDC 2164751'
loop_
_audit_author_name
_audit_author_address
'Henning A. Hoeppe'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'N4 S4'
_chemical_formula_weight         184.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.6933(5)
_cell_length_b                   7.1572(4)
_cell_length_c                   8.7826(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.628(4)
_cell_angle_gamma                90
_cell_volume                     545.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    628
_cell_measurement_theta_min      3.224
_cell_measurement_theta_max      21.536

_exptl_crystal_description       needle
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   0.471427
_exptl_transmission_factor_max   0.744640
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      278(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            628
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.224
_diffrn_reflns_theta_max         21.535
_diffrn_reflns_theta_full        21.535
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             628
_reflns_number_gt                528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0516P)²+0.9170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         628
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
S1 S 0.0637(2) 0.2041(3) 0.3511(2) 0.0373(6) Uani 1 1 d . . . . .
S2 S 0.0948(2) 0.2910(3) 0.6502(2) 0.0371(6) Uani 1 1 d . . . . .
S3 S 0.3004(2) 0.0757(3) 0.5095(2) 0.0488(7) Uani 1 1 d . . . . .
S4 S 0.2773(2) 0.4477(3) 0.4635(2) 0.0473(7) Uani 1 1 d . . . . .
N3 N 0.3912(7) 0.2687(11) 0.4797(9) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.1580(8) 0.3935(9) 0.3219(6) 0.0433(17) Uani 1 1 d . . . . .
N1 N -0.0228(7) 0.2429(10) 0.5070(8) 0.0375(16) Uani 1 1 d . . . . .
N2 N 0.2109(7) 0.1164(9) 0.6650(6) 0.0445(17) Uani 1 1 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
S1 N4 1.611(7) . ?
S1 N1 1.616(7) . ?
S2 N2 1.608(6) . ?
S2 N1 1.621(7) . ?
S3 N3 1.618(8) . ?
S3 N2 1.629(6) . ?
S4 N3 1.622(8) . ?
S4 N4 1.630(6) . ?

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
N4 S1 N1 104.5(3) . . ?
N2 S2 N1 105.6(3) . . ?
N3 S3 N2 103.8(4) . . ?
N3 S4 N4 104.1(4) . . ?
S3 N3 S4 112.8(4) . . ?
S1 N4 S4 112.9(3) . . ?
S1 N1 S2 113.1(4) . . ?
S2 N2 S3 113.1(3) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.116



# start Validation Reply Form
_vrf_THETM01_mo_100_yellow_cryst_c_0m 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: weakly scattering crystal, structure determination just for proof 
of presence of S4N4
;
_vrf_PLAT088_mo_100_yellow_cryst_c_0m 
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.49 Note  
RESPONSE: weakly scattering crystal, structure determination just for proof 
of presence of S4N4
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_27Sr140814_0m
_database_code_depnum_ccdc_archive 'CCDC 2118240'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H12 N2 O10 S2 Sr'
_chemical_formula_weight         351.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   11.9293(8)
_cell_length_b                   7.8827(5)
_cell_length_c                   11.8664(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.593(3)
_cell_angle_gamma                90
_cell_volume                     1100.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8857
_cell_measurement_theta_min      3.111
_cell_measurement_theta_max      24.983

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.321
_shelx_estimated_absorpt_T_min   0.4942
_shelx_estimated_absorpt_T_max   0.7460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4942
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8857
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_full        24.983
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             979
_reflns_number_gt                922
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0189P)²+0.8194P] 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         979
_refine_ls_number_parameters     91
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0397
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.151
_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 0.500000 0.06875(3) 0.750000 0.02041(10) Uani 1 2 d S T P . .
S1 S 0.18287(4) 0.19225(6) 0.68285(5) 0.02548(14) Uani 1 1 d . . . . .
O1 O 0.15591(13) 0.0801(2) 0.58423(14) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.12168(13) 0.3511(2) 0.66699(14) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.30393(13) 0.21847(19) 0.71386(15) 0.0353(4) Uani 1 1 d . . . . .
N1 N 0.1366(2) 0.0996(3) 0.7890(2) 0.0427(5) Uani 1 1 d D . . . .
H11 H 0.175(2) -0.009(2) 0.807(2) 0.051 Uiso 1 1 d D U . . .
H12 H 0.139(4) 0.184(5) 0.850(3) 0.051 Uiso 0.58(4) 1 d D U P . .
H13 H 0.0531(10) 0.098(8) 0.781(6) 0.051 Uiso 0.42(4) 1 d D U P . .
OW1 O 0.62184(17) -0.0648(3) 0.93008(16) 0.0487(5) Uani 1 1 d D . . . .
HW11 H 0.686(3) -0.027(4) 0.950(3) 0.073 Uiso 1 1 d D U . . .
HW12 H 0.601(3) -0.097(4) 0.985(3) 0.073 Uiso 1 1 d D U . . .
OW2 O 0.48051(15) 0.2802(2) 0.91225(15) 0.0369(4) Uani 1 1 d D . . . .
HW21 H 0.436(3) 0.359(4) 0.908(3) 0.055 Uiso 1 1 d D U . . .
HW22 H 0.539(3) 0.311(4) 0.957(3) 0.055 Uiso 1 1 d D U . . .


_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 O2 2.5489(15) 4_546 ?
Sr1 O2 2.5489(15) 3_545 ?
Sr1 OW2 2.5861(17) . ?
Sr1 OW2 2.5862(17) 2_656 ?
Sr1 O3 2.5910(15) . ?
Sr1 O3 2.5911(15) 2_656 ?
Sr1 OW1 2.5984(18) 2_656 ?
Sr1 OW1 2.5984(18) . ?
S1 O3 1.4445(16) . ?
S1 O2 1.4460(16) . ?
S1 O1 1.4589(16) . ?
S1 N1 1.630(2) . ?
N1 H11 0.975(10) . ?
N1 H12 0.980(10) . ?
N1 H13 0.985(10) . ?
OW1 HW11 0.82(3) . ?
OW1 HW12 0.77(3) . ?
OW2 HW21 0.81(3) . ?
OW2 HW22 0.84(3) . ?

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 Sr1 O2 95.40(8) 4_546 3_545 ?
O2 Sr1 OW2 91.05(6) 4_546 . ?
O2 Sr1 OW2 148.12(5) 3_545 . ?
O2 Sr1 OW2 148.12(5) 4_546 2_656 ?
O2 Sr1 OW2 91.05(6) 3_545 2_656 ?
OW2 Sr1 OW2 99.75(8) . 2_656 ?
O2 Sr1 O3 79.28(5) 4_546 . ?
O2 Sr1 O3 143.05(5) 3_545 . ?
OW2 Sr1 O3 68.84(5) . . ?
OW2 Sr1 O3 76.93(6) 2_656 . ?
O2 Sr1 O3 143.05(5) 4_546 2_656 ?
O2 Sr1 O3 79.28(5) 3_545 2_656 ?
OW2 Sr1 O3 76.93(6) . 2_656 ?
OW2 Sr1 O3 68.84(5) 2_656 2_656 ?
O3 Sr1 O3 125.81(7) . 2_656 ?
O2 Sr1 OW1 76.62(6) 4_546 2_656 ?
O2 Sr1 OW1 71.70(6) 3_545 2_656 ?
OW2 Sr1 OW1 139.99(6) . 2_656 ?
OW2 Sr1 OW1 75.89(6) 2_656 2_656 ?
O3 Sr1 OW1 71.50(6) . 2_656 ?
O3 Sr1 OW1 133.35(6) 2_656 2_656 ?
O2 Sr1 OW1 71.70(6) 4_546 . ?
O2 Sr1 OW1 76.62(6) 3_545 . ?
OW2 Sr1 OW1 75.89(6) . . ?
OW2 Sr1 OW1 139.99(6) 2_656 . ?
O3 Sr1 OW1 133.35(6) . . ?
O3 Sr1 OW1 71.50(6) 2_656 . ?
OW1 Sr1 OW1 132.20(10) 2_656 . ?
O3 S1 O2 111.76(10) . . ?
O3 S1 O1 111.62(10) . . ?
O2 S1 O1 112.41(10) . . ?
O3 S1 N1 108.68(12) . . ?
O2 S1 N1 105.07(10) . . ?
O1 S1 N1 106.91(11) . . ?
S1 O2 Sr1 147.17(10) . 3_455 ?
S1 O3 Sr1 144.45(9) . . ?
S1 N1 H11 110.9(17) . . ?
S1 N1 H12 107(3) . . ?
H11 N1 H12 118(3) . . ?
S1 N1 H13 114(4) . . ?
H11 N1 H13 116(4) . . ?
H12 N1 H13 89(5) . . ?
Sr1 OW1 HW11 117(3) . . ?
Sr1 OW1 HW12 127(3) . . ?
HW11 OW1 HW12 107(4) . . ?
Sr1 OW2 HW21 126(2) . . ?
Sr1 OW2 HW22 120(2) . . ?
HW21 OW2 HW22 106(3) . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_mo_81Sr_0m
_database_code_depnum_ccdc_archive 'CCDC 2118242'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 N2 O6 S2 Sr'
_chemical_formula_weight         279.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.0047(3)
_cell_length_b                   7.0574(3)
_cell_length_c                   7.1430(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.246(3)
_cell_angle_gamma                90
_cell_volume                     337.24(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8517
_cell_measurement_theta_min      2.986
_cell_measurement_theta_max      25.597

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   0.5057
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    8.600
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8517
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.986
_diffrn_reflns_theta_max         25.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1255
_reflns_number_gt                1157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.995

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0197P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.430(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1255
_refine_ls_number_parameters     113
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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 0.37062(9) 0.53926(13) 0.11294(9) 0.01918(16) Uani 1 1 d . . . . .
S1 S 0.2184(3) 1.0070(3) 0.0533(3) 0.0197(5) Uani 1 1 d . . . . .
S2 S 0.7606(3) 0.8634(3) 0.4246(3) 0.0213(4) Uani 1 1 d . . . . .
O11 O -0.0069(6) 0.5365(14) 0.0432(7) 0.0315(11) Uani 1 1 d . . . . .
O21 O 0.6844(9) 0.6752(8) 0.3653(9) 0.0296(13) Uani 1 1 d . . . . .
O22 O 0.2362(9) 0.4800(7) -0.2594(8) 0.0329(15) Uani 1 1 d . . . . .
O13 O 0.3092(7) 0.8769(8) -0.0560(8) 0.0254(12) Uani 1 1 d . . . . .
O12 O 0.3343(8) 0.1820(8) 0.0918(9) 0.0328(14) Uani 1 1 d . . . . .
O23 O 0.3438(8) 0.4558(8) 0.4537(8) 0.0310(14) Uani 1 1 d . . . . .
N2 N 0.9944(10) 0.8336(11) 0.5439(10) 0.0284(16) Uani 1 1 d D . . . .
H21 H 1.076(10) 0.935(8) 0.623(11) 0.034 Uiso 1 1 d D U . . .
H22 H 1.008(12) 0.730(8) 0.639(9) 0.028 Uiso 1 1 d D U . . .
N1 N 0.2396(10) 0.8975(11) 0.2591(10) 0.0313(17) Uani 1 1 d D . . . .
H11 H 0.351(9) 0.947(10) 0.368(9) 0.038 Uiso 1 1 d D U . . .
H12 H 0.123(12) 0.888(12) 0.295(12) 0.038 Uiso 1 1 d . U . . .


_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 O12 2.534(5) . ?
Sr1 O11 2.542(4) . ?
Sr1 O23 2.564(5) . ?
Sr1 O22 2.579(6) . ?
Sr1 O21 2.579(6) . ?
Sr1 O13 2.648(5) . ?
Sr1 O13 2.655(5) 2_645 ?
Sr1 N1 2.982(8) . ?
Sr1 O12 3.036(6) 2_655 ?
Sr1 S1 3.4317(18) 2_645 ?
Sr1 S1 3.456(2) . ?
Sr1 Sr1 4.4805(7) 2_645 ?
S1 O11 1.451(5) 2 ?
S1 O12 1.459(6) 1_565 ?
S1 O13 1.467(5) . ?
S1 N1 1.628(7) . ?
S2 O22 1.444(6) 2_655 ?
S2 O21 1.447(6) . ?
S2 O23 1.448(5) 2_656 ?
S2 N2 1.620(7) . ?

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
O12 Sr1 O11 84.3(3) . . ?
O12 Sr1 O23 78.10(19) . . ?
O11 Sr1 O23 79.61(17) . . ?
O12 Sr1 O22 77.16(18) . . ?
O11 Sr1 O22 75.87(17) . . ?
O23 Sr1 O22 146.56(18) . . ?
O12 Sr1 O21 117.48(18) . . ?
O11 Sr1 O21 139.6(2) . . ?
O23 Sr1 O21 73.08(18) . . ?
O22 Sr1 O21 139.13(18) . . ?
O12 Sr1 O13 150.26(19) . . ?
O11 Sr1 O13 84.2(2) . . ?
O23 Sr1 O13 126.26(17) . . ?
O22 Sr1 O13 73.48(16) . . ?
O21 Sr1 O13 88.48(18) . . ?
O12 Sr1 O13 68.66(17) . 2_645 ?
O11 Sr1 O13 147.5(2) . 2_645 ?
O23 Sr1 O13 110.43(17) . 2_645 ?
O22 Sr1 O13 80.73(17) . 2_645 ?
O21 Sr1 O13 71.58(18) . 2_645 ?
O13 Sr1 O13 110.43(11) . 2_645 ?
O12 Sr1 N1 145.9(2) . . ?
O11 Sr1 N1 70.4(3) . . ?
O23 Sr1 N1 75.27(18) . . ?
O22 Sr1 N1 116.25(19) . . ?
O21 Sr1 N1 74.15(19) . . ?
O13 Sr1 N1 51.04(17) . . ?
O13 Sr1 N1 141.36(18) 2_645 . ?
O12 Sr1 O12 111.84(15) . 2_655 ?
O11 Sr1 O12 136.51(18) . 2_655 ?
O23 Sr1 O12 141.73(16) . 2_655 ?
O22 Sr1 O12 69.49(17) . 2_655 ?
O21 Sr1 O12 69.67(17) . 2_655 ?
O13 Sr1 O12 61.57(14) . 2_655 ?
O13 Sr1 O12 48.90(15) 2_645 2_655 ?
N1 Sr1 O12 102.21(18) . 2_655 ?
O12 Sr1 S1 89.61(14) . 2_645 ?
O11 Sr1 S1 149.60(12) . 2_645 ?
O23 Sr1 S1 128.17(13) . 2_645 ?
O22 Sr1 S1 73.73(14) . 2_645 ?
O21 Sr1 S1 68.78(13) . 2_645 ?
O13 Sr1 S1 86.66(10) . 2_645 ?
O13 Sr1 S1 23.78(11) 2_645 2_645 ?
N1 Sr1 S1 123.66(14) . 2_645 ?
O12 Sr1 S1 25.12(11) 2_655 2_645 ?
O12 Sr1 S1 157.07(13) . . ?
O11 Sr1 S1 73.6(2) . . ?
O23 Sr1 S1 103.27(13) . . ?
O22 Sr1 S1 91.30(12) . . ?
O21 Sr1 S1 84.19(14) . . ?
O13 Sr1 S1 23.34(11) . . ?
O13 Sr1 S1 129.57(12) 2_645 . ?
N1 Sr1 S1 28.08(14) . . ?
O12 Sr1 S1 81.55(11) 2_655 . ?
S1 Sr1 S1 106.30(5) 2_645 . ?
O12 Sr1 Sr1 40.47(14) . 2_645 ?
O11 Sr1 Sr1 115.6(2) . 2_645 ?
O23 Sr1 Sr1 108.19(13) . 2_645 ?
O22 Sr1 Sr1 64.15(12) . 2_645 ?
O21 Sr1 Sr1 101.11(13) . 2_645 ?
O13 Sr1 Sr1 124.96(11) . 2_645 ?
O13 Sr1 Sr1 32.30(11) 2_645 2_645 ?
N1 Sr1 Sr1 173.30(14) . 2_645 ?
O12 Sr1 Sr1 71.45(10) 2_655 2_645 ?
S1 Sr1 Sr1 49.66(4) 2_645 2_645 ?
S1 Sr1 Sr1 148.29(4) . 2_645 ?
O11 S1 O12 113.6(5) 2 1_565 ?
O11 S1 O13 112.3(4) 2 . ?
O12 S1 O13 109.0(3) 1_565 . ?
O11 S1 N1 107.7(4) 2 . ?
O12 S1 N1 109.5(4) 1_565 . ?
O13 S1 N1 104.2(4) . . ?
O11 S1 Sr1 132.0(2) 2 2_655 ?
O12 S1 Sr1 62.1(3) 1_565 2_655 ?
O13 S1 Sr1 46.9(2) . 2_655 ?
N1 S1 Sr1 118.9(3) . 2_655 ?
O11 S1 Sr1 115.5(4) 2 . ?
O12 S1 Sr1 130.6(2) 1_565 . ?
O13 S1 Sr1 45.7(2) . . ?
N1 S1 Sr1 59.6(3) . . ?
Sr1 S1 Sr1 81.16(4) 2_655 . ?
O22 S2 O21 112.2(3) 2_655 . ?
O22 S2 O23 111.5(3) 2_655 2_656 ?
O21 S2 O23 112.4(3) . 2_656 ?
O22 S2 N2 104.2(4) 2_655 . ?
O21 S2 N2 105.2(4) . . ?
O23 S2 N2 110.8(3) 2_656 . ?
S1 O11 Sr1 161.8(4) 2_545 . ?
S2 O21 Sr1 135.2(4) . . ?
S2 O22 Sr1 147.7(3) 2_645 . ?
S1 O13 Sr1 111.0(3) . . ?
S1 O13 Sr1 109.3(3) . 2_655 ?
Sr1 O13 Sr1 115.32(18) . 2_655 ?
S1 O12 Sr1 153.4(4) 1_545 . ?
S1 O12 Sr1 92.8(3) 1_545 2_645 ?
Sr1 O12 Sr1 106.73(19) . 2_645 ?
S2 O23 Sr1 150.0(4) 2_646 . ?
S1 N1 Sr1 92.4(3) . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_mo_101b_0m
_database_code_depnum_ccdc_archive 'CCDC 2118238'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca2 H24 N4 O20 S4'
_chemical_formula_weight         608.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   11.6250(4)
_cell_length_b                   7.7639(3)
_cell_length_c                   11.6238(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.957(2)
_cell_angle_gamma                90
_cell_volume                     1036.32(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    266(2)
_cell_measurement_reflns_used    28865
_cell_measurement_theta_min      3.167
_cell_measurement_theta_max      25.242

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   0.5641
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      266(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28865
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         29.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1386
_reflns_number_gt                1089
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0276P)²+1.3023P] 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         1386
_refine_ls_number_parameters     91
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.125
_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
Ca1 Ca 0.000000 0.07522(7) 0.250000 0.01836(14) Uani 1 2 d S T P . .
S1 S 0.31698(4) 0.20263(6) 0.31410(5) 0.02081(13) Uani 1 1 d . . . . .
O1 O 0.19211(12) 0.2267(2) 0.28500(15) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.34584(13) 0.0895(2) 0.41482(14) 0.0314(4) Uani 1 1 d . . . . .
O3 O -0.12153(14) -0.1348(2) 0.32898(14) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.3639(2) 0.1092(3) 0.2050(2) 0.0372(5) Uani 1 1 d D . . . .
H11 H 0.359(4) 0.188(5) 0.138(3) 0.037 Uiso 0.59(4) 1 d D U P . .
H12 H 0.331(2) -0.0062(18) 0.192(2) 0.037 Uiso 1 1 d D U . . .
H13 H 0.4489(12) 0.098(8) 0.209(5) 0.037 Uiso 0.41(4) 1 d D U P . .
OW1 O 0.02006(14) 0.2759(2) 0.09357(15) 0.0313(4) Uani 1 1 d D . . . .
HW11 H -0.0397(19) 0.311(3) 0.041(2) 0.038 Uiso 1 1 d D U . . .
HW12 H 0.070(2) 0.367(3) 0.096(2) 0.038 Uiso 1 1 d D U . . .
OW2 O -0.11578(15) -0.0500(3) 0.07407(15) 0.0371(4) Uani 1 1 d D . . . .
HW21 H -0.093(2) -0.106(3) 0.016(2) 0.045 Uiso 1 1 d D U . . .
HW22 H -0.1867(17) -0.011(4) 0.048(2) 0.045 Uiso 1 1 d D U . . .


_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
Ca1 O3 2.4293(15) 2 ?
Ca1 O3 2.4293(15) . ?
Ca1 OW1 2.4331(17) 2 ?
Ca1 OW1 2.4331(17) . ?
Ca1 OW2 2.4662(17) 2 ?
Ca1 OW2 2.4662(17) . ?
Ca1 O1 2.5006(15) 2 ?
Ca1 O1 2.5007(15) . ?
S1 O3 1.4476(16) 3 ?
S1 O1 1.4504(15) . ?
S1 O2 1.4602(16) . ?
S1 N1 1.627(2) . ?
N1 H11 0.982(10) . ?
N1 H12 0.975(10) . ?
N1 H13 0.985(10) . ?
OW1 HW11 0.896(17) . ?
OW1 HW12 0.914(17) . ?
OW2 HW21 0.878(17) . ?
OW2 HW22 0.887(17) . ?

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 Ca1 O3 95.68(8) 2 . ?
O3 Ca1 OW1 147.27(5) 2 2 ?
O3 Ca1 OW1 91.05(6) . 2 ?
O3 Ca1 OW1 91.05(6) 2 . ?
O3 Ca1 OW1 147.28(5) . . ?
OW1 Ca1 OW1 100.36(9) 2 . ?
O3 Ca1 OW2 76.95(6) 2 2 ?
O3 Ca1 OW2 72.33(6) . 2 ?
OW1 Ca1 OW2 74.71(6) 2 2 ?
OW1 Ca1 OW2 140.24(6) . 2 ?
O3 Ca1 OW2 72.33(6) 2 . ?
O3 Ca1 OW2 76.95(6) . . ?
OW1 Ca1 OW2 140.24(6) 2 . ?
OW1 Ca1 OW2 74.71(6) . . ?
OW2 Ca1 OW2 133.55(9) 2 . ?
O3 Ca1 O1 144.23(5) 2 2 ?
O3 Ca1 O1 79.63(5) . 2 ?
OW1 Ca1 O1 68.49(5) 2 2 ?
OW1 Ca1 O1 76.37(6) . 2 ?
OW2 Ca1 O1 132.74(6) 2 2 ?
OW2 Ca1 O1 72.08(5) . 2 ?
O3 Ca1 O1 79.63(5) 2 . ?
O3 Ca1 O1 144.23(5) . . ?
OW1 Ca1 O1 76.37(6) 2 . ?
OW1 Ca1 O1 68.49(5) . . ?
OW2 Ca1 O1 72.08(5) 2 . ?
OW2 Ca1 O1 132.74(6) . . ?
O1 Ca1 O1 123.89(8) 2 . ?
O3 S1 O1 111.91(9) 3 . ?
O3 S1 O2 112.40(10) 3 . ?
O1 S1 O2 111.17(9) . . ?
O3 S1 N1 105.23(10) 3 . ?
O1 S1 N1 108.68(12) . . ?
O2 S1 N1 107.09(11) . . ?
S1 O1 Ca1 144.43(10) . . ?
S1 O3 Ca1 147.72(10) 3_445 . ?
S1 N1 H11 111(3) . . ?
S1 N1 H12 111.4(15) . . ?
H11 N1 H12 118(3) . . ?
S1 N1 H13 117(4) . . ?
H11 N1 H13 92(4) . . ?
H12 N1 H13 106(4) . . ?
Ca1 OW1 HW11 123.6(18) . . ?
Ca1 OW1 HW12 127.4(17) . . ?
HW11 OW1 HW12 102(2) . . ?
Ca1 OW2 HW21 129.6(19) . . ?
Ca1 OW2 HW22 120.7(19) . . ?
HW21 OW2 HW22 106(3) . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_mo_PG_20_1149_a_0m
_database_code_depnum_ccdc_archive 'CCDC 2118241'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 N2 O7 S2 Sr'
_chemical_formula_weight         297.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.0842(3)
_cell_length_b                   7.2765(3)
_cell_length_c                   14.8525(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.8013(15)
_cell_angle_gamma                90
_cell_volume                     746.59(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    79259
_cell_measurement_theta_min      2.813
_cell_measurement_theta_max      35.699

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.4059
_exptl_transmission_factor_max   0.7470
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    7.787
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79259
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         35.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3466
_reflns_number_gt                3037
_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-2013 (Sheldrick, 2013)'
_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)+(0.0272P)²+0.4252P] 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
_refine_ls_extinction_coef       0.0164(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3466
_refine_ls_number_parameters     128
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_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
Sr1 Sr 0.13727(2) 0.77709(2) 0.43941(2) 0.00896(4) Uani 1 1 d . . . . .
S1 S -0.29945(5) 0.73532(5) 0.51795(2) 0.00872(7) Uani 1 1 d . . . . .
O11 O 0.2087(2) 0.44109(17) 0.49005(10) 0.0227(3) Uani 1 1 d . . . . .
O12 O 0.50547(19) 0.7487(2) 0.46381(10) 0.0244(3) Uani 1 1 d . . . . .
O13 O -0.17529(17) 0.88266(16) 0.49713(8) 0.0148(2) Uani 1 1 d . . . . .
N1 N -0.3141(2) 0.7714(2) 0.62438(11) 0.0194(3) Uani 1 1 d D . . . .
H11 H -0.188(2) 0.753(3) 0.6672(15) 0.023 Uiso 1 1 d D U . . .
H12 H -0.405(3) 0.688(3) 0.6447(17) 0.023 Uiso 1 1 d D U . . .
S2 S 0.22877(5) 0.88217(5) 0.70145(2) 0.00816(7) Uani 1 1 d . . . . .
O21 O 0.23502(19) 0.76985(16) 0.62045(8) 0.0142(2) Uani 1 1 d . . . . .
O22 O -0.06050(16) 0.99697(17) 0.31455(8) 0.0143(2) Uani 1 1 d . . . . .
O23 O 0.24331(19) 0.73000(17) 0.28338(8) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.4151(2) 1.0202(2) 0.72445(11) 0.0185(3) Uani 1 1 d D . . . .
H21 H 0.525(2) 0.938(3) 0.7372(16) 0.022 Uiso 1 1 d D U . . .
H22 H 0.423(3) 1.097(3) 0.6721(12) 0.022 Uiso 1 1 d D U . . .
OW O -0.13294(19) 0.59013(18) 0.33011(9) 0.0181(2) Uani 1 1 d D . . . .
HW1 H -0.175(3) 0.487(2) 0.3617(15) 0.027 Uiso 1 1 d D U . . .
HW2 H -0.081(3) 0.537(3) 0.2805(12) 0.027 Uiso 1 1 d D U . . .


_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 O12 2.5610(13) . ?
Sr1 O11 2.5751(13) . ?
Sr1 OW 2.6026(13) . ?
Sr1 O22 2.6097(11) . ?
Sr1 O23 2.6123(12) . ?
Sr1 O21 2.6244(12) . ?
Sr1 O13 2.6416(12) 3_576 ?
Sr1 O13 2.6587(12) . ?
Sr1 O11 3.2809(15) 3_566 ?
Sr1 S1 3.5531(4) . ?
Sr1 Sr1 4.3699(3) 3_576 ?
S1 O12 1.4400(13) 1_455 ?
S1 O11 1.4522(13) 3_566 ?
S1 O13 1.4627(12) . ?
S1 N1 1.6281(15) . ?
O11 S1 1.4522(13) 3_566 ?
O11 Sr1 3.2809(15) 3_566 ?
O12 S1 1.4400(13) 1_655 ?
O13 Sr1 2.6416(12) 3_576 ?
S2 O23 1.4499(12) 4_576 ?
S2 O22 1.4579(12) 3_576 ?
S2 O21 1.4631(12) . ?
S2 N2 1.6334(15) . ?
O22 S2 1.4578(12) 3_576 ?
O23 S2 1.4499(12) 4_575 ?

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
O12 Sr1 O11 75.76(5) . . ?
O12 Sr1 OW 129.16(5) . . ?
O11 Sr1 OW 75.86(4) . . ?
O12 Sr1 O22 121.30(4) . . ?
O11 Sr1 O22 146.05(4) . . ?
OW Sr1 O22 70.87(4) . . ?
O12 Sr1 O23 68.34(4) . . ?
O11 Sr1 O23 93.33(4) . . ?
OW Sr1 O23 72.21(4) . . ?
O22 Sr1 O23 70.40(4) . . ?
O12 Sr1 O21 79.87(4) . . ?
O11 Sr1 O21 72.03(4) . . ?
OW Sr1 O21 128.26(4) . . ?
O22 Sr1 O21 135.94(4) . . ?
O23 Sr1 O21 147.55(4) . . ?
O12 Sr1 O13 90.28(4) . 3_576 ?
O11 Sr1 O13 141.97(4) . 3_576 ?
OW Sr1 O13 135.66(4) . 3_576 ?
O22 Sr1 O13 71.05(4) . 3_576 ?
O23 Sr1 O13 114.38(4) . 3_576 ?
O21 Sr1 O13 70.75(4) . 3_576 ?
O12 Sr1 O13 150.75(4) . . ?
O11 Sr1 O13 107.70(4) . . ?
OW Sr1 O13 78.59(4) . . ?
O22 Sr1 O13 72.40(4) . . ?
O23 Sr1 O13 138.39(4) . . ?
O21 Sr1 O13 74.04(4) . . ?
O13 Sr1 O13 68.93(4) 3_576 . ?
O12 Sr1 O11 136.50(4) . 3_566 ?
O11 Sr1 O11 63.88(5) . 3_566 ?
OW Sr1 O11 56.49(4) . 3_566 ?
O22 Sr1 O11 101.66(4) . 3_566 ?
O23 Sr1 O11 127.00(4) . 3_566 ?
O21 Sr1 O11 73.10(4) . 3_566 ?
O13 Sr1 O11 111.34(3) 3_576 3_566 ?
O13 Sr1 O11 45.76(3) . 3_566 ?
O12 Sr1 S1 151.68(3) . . ?
O11 Sr1 S1 87.25(3) . . ?
OW Sr1 S1 65.57(3) . . ?
O22 Sr1 S1 85.20(3) . . ?
O23 Sr1 S1 136.26(3) . . ?
O21 Sr1 S1 73.33(3) . . ?
O13 Sr1 S1 89.45(3) 3_576 . ?
O13 Sr1 S1 21.71(3) . . ?
O11 Sr1 S1 24.12(2) 3_566 . ?
O12 Sr1 Sr1 122.26(4) . 3_576 ?
O11 Sr1 Sr1 131.39(3) . 3_576 ?
OW Sr1 Sr1 108.18(3) . 3_576 ?
O22 Sr1 Sr1 67.65(3) . 3_576 ?
O23 Sr1 Sr1 134.79(3) . 3_576 ?
O21 Sr1 Sr1 68.49(3) . 3_576 ?
O13 Sr1 Sr1 34.59(2) 3_576 3_576 ?
O13 Sr1 Sr1 34.34(3) . 3_576 ?
O11 Sr1 Sr1 78.20(2) 3_566 3_576 ?
S1 Sr1 Sr1 55.174(7) . 3_576 ?
O12 S1 O11 113.68(9) 1_455 3_566 ?
O12 S1 O13 112.32(8) 1_455 . ?
O11 S1 O13 109.44(8) 3_566 . ?
O12 S1 N1 105.76(9) 1_455 . ?
O11 S1 N1 110.27(8) 3_566 . ?
O13 S1 N1 104.94(8) . . ?
O12 S1 Sr1 127.49(6) 1_455 . ?
O11 S1 Sr1 67.38(6) 3_566 . ?
O13 S1 Sr1 42.24(5) . . ?
N1 S1 Sr1 123.52(6) . . ?
S1 O11 Sr1 151.32(8) 3_566 . ?
S1 O11 Sr1 88.50(6) 3_566 3_566 ?
Sr1 O11 Sr1 116.12(5) . 3_566 ?
S1 O12 Sr1 154.94(9) 1_655 . ?
S1 O13 Sr1 129.05(7) . 3_576 ?
S1 O13 Sr1 116.05(7) . . ?
Sr1 O13 Sr1 111.07(4) 3_576 . ?
O23 S2 O22 112.32(7) 4_576 3_576 ?
O23 S2 O21 111.48(7) 4_576 . ?
O22 S2 O21 112.06(7) 3_576 . ?
O23 S2 N2 105.48(8) 4_576 . ?
O22 S2 N2 104.88(8) 3_576 . ?
O21 S2 N2 110.19(8) . . ?
S2 O21 Sr1 141.45(7) . . ?
S2 O22 Sr1 140.94(7) 3_576 . ?
S2 O23 Sr1 146.88(7) 4_575 . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_PG_19_1145_0m-300K
_database_code_depnum_ccdc_archive 'CCDC 2118244'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Ba N2 O6 S2'
_chemical_formula_weight         329.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   10.5749(8)
_cell_length_b                   13.3927(10)
_cell_length_c                   4.8168(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     682.19(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    18652
_cell_measurement_theta_min      2.454
_cell_measurement_theta_max      42.975

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   0.4832
_exptl_transmission_factor_max   0.7484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.421
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      283(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18652
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         42.975
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4979
_reflns_number_gt                3672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.985

_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-2013 (Sheldrick, 2013)'
_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)+(0.0268P)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
_refine_ls_extinction_coef       0.0147(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.062(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     113
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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
Ba1 Ba 0.32408(2) 0.31495(2) 0.39274(5) 0.01265(6) Uani 1 1 d . . . . .
S1 S 0.04951(9) 0.31722(7) -0.04908(19) 0.01154(17) Uani 1 1 d . . . . .
S2 S 0.16942(9) 0.05042(7) 0.4727(2) 0.01175(16) Uani 1 1 d . . . . .
O11 O 0.4381(2) 0.24267(19) 0.8886(11) 0.0202(5) Uani 1 1 d . . . . .
O23 O 0.2807(3) 0.1056(2) 0.3879(12) 0.0243(6) Uani 1 1 d . . . . .
O21 O 0.3250(3) 0.4460(2) 0.8886(12) 0.0246(6) Uani 1 1 d . . . . .
O13 O 0.0646(4) 0.3362(3) 0.2469(7) 0.0229(7) Uani 1 1 d . . . . .
O22 O 0.5530(3) 0.4034(2) 0.3868(13) 0.0311(7) Uani 1 1 d . . . . .
O12 O 0.1650(3) 0.2737(2) 0.8400(8) 0.0198(8) Uani 1 1 d . . . . .
N1 N 0.0207(4) 0.4250(3) -0.1919(9) 0.0194(7) Uani 1 1 d D . . . .
H11 H 0.095(3) 0.467(3) -0.165(13) 0.023 Uiso 1 1 d D U . . .
H12 H 0.001(6) 0.417(4) -0.391(4) 0.023 Uiso 1 1 d D U . . .
N2 N 0.1742(5) 0.0466(4) 0.8128(10) 0.0301(11) Uani 1 1 d D . . . .
H21 H 0.230(5) 0.102(3) 0.869(18) 0.036 Uiso 1 1 d D U . . .
H22 H 0.102(5) 0.054(4) 0.941(12) 0.036 Uiso 1 1 d D U . . .


_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
Ba1 O22 2.695(3) . ?
Ba1 O12 2.789(3) . ?
Ba1 O23 2.841(3) . ?
Ba1 O11 2.845(5) . ?
Ba1 O13 2.847(4) . ?
Ba1 O11 2.879(5) 1_554 ?
Ba1 O21 2.964(5) . ?
Ba1 O21 2.996(5) 1_554 ?
Ba1 N2 3.127(5) 4_554 ?
Ba1 O12 3.198(4) 1_554 ?
Ba1 O13 3.325(4) 3 ?
Ba1 S1 3.6001(10) . ?
S1 O12 1.455(3) 1_554 ?
S1 O11 1.456(3) 3_454 ?
S1 O13 1.457(4) . ?
S1 N1 1.628(4) . ?
S1 Ba1 3.6532(10) 3_455 ?
S2 O22 1.439(3) 3_455 ?
S2 O23 1.448(3) . ?
S2 O21 1.458(3) 4_544 ?
S2 N2 1.640(5) . ?
O11 S1 1.456(3) 3_556 ?
O11 Ba1 2.879(5) 1_556 ?
O21 S2 1.458(3) 4 ?
O21 Ba1 2.996(5) 1_556 ?
O13 Ba1 3.325(4) 3_455 ?
O22 S2 1.439(3) 3 ?
O12 S1 1.455(3) 1_556 ?
O12 Ba1 3.198(4) 1_556 ?
N2 Ba1 3.127(5) 4_545 ?

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
O22 Ba1 O12 129.58(15) . . ?
O22 Ba1 O23 125.35(9) . . ?
O12 Ba1 O23 73.34(12) . . ?
O22 Ba1 O11 77.15(13) . . ?
O12 Ba1 O11 62.60(10) . . ?
O23 Ba1 O11 74.90(13) . . ?
O22 Ba1 O13 145.02(11) . . ?
O12 Ba1 O13 68.22(10) . . ?
O23 Ba1 O13 86.61(11) . . ?
O11 Ba1 O13 130.52(10) . . ?
O22 Ba1 O11 76.27(14) . 1_554 ?
O12 Ba1 O11 146.89(9) . 1_554 ?
O23 Ba1 O11 74.27(12) . 1_554 ?
O11 Ba1 O11 114.58(8) . 1_554 ?
O13 Ba1 O11 103.25(10) . 1_554 ?
O22 Ba1 O21 75.25(14) . . ?
O12 Ba1 O21 59.79(10) . . ?
O23 Ba1 O21 126.26(14) . . ?
O11 Ba1 O21 61.55(10) . . ?
O13 Ba1 O21 98.21(10) . . ?
O11 Ba1 O21 151.34(9) 1_554 . ?
O22 Ba1 O21 74.41(13) . 1_554 ?
O12 Ba1 O21 138.09(9) . 1_554 ?
O23 Ba1 O21 124.88(14) . 1_554 ?
O11 Ba1 O21 151.43(9) . 1_554 ?
O13 Ba1 O21 75.21(10) . 1_554 ?
O11 Ba1 O21 60.79(10) 1_554 1_554 ?
O21 Ba1 O21 107.85(8) . 1_554 ?
O22 Ba1 N2 63.73(13) . 4_554 ?
O12 Ba1 N2 107.19(11) . 4_554 ?
O23 Ba1 N2 168.31(14) . 4_554 ?
O11 Ba1 N2 116.01(11) . 4_554 ?
O13 Ba1 N2 82.89(13) . 4_554 ?
O11 Ba1 N2 103.14(11) 1_554 4_554 ?
O21 Ba1 N2 60.77(12) . 4_554 ?
O21 Ba1 N2 47.08(12) 1_554 4_554 ?
O22 Ba1 O12 122.67(14) . 1_554 ?
O12 Ba1 O12 106.95(10) . 1_554 ?
O23 Ba1 O12 74.78(13) . 1_554 ?
O11 Ba1 O12 149.66(8) . 1_554 ?
O13 Ba1 O12 45.95(9) . 1_554 ?
O11 Ba1 O12 57.31(8) 1_554 1_554 ?
O21 Ba1 O12 140.82(9) . 1_554 ?
O21 Ba1 O12 55.12(9) 1_554 1_554 ?
N2 Ba1 O12 94.14(11) 4_554 1_554 ?
O22 Ba1 O13 65.06(10) . 3 ?
O12 Ba1 O13 120.25(9) . 3 ?
O23 Ba1 O13 61.38(9) . 3 ?
O11 Ba1 O13 69.27(9) . 3 ?
O13 Ba1 O13 138.23(9) . 3 ?
O11 Ba1 O13 45.31(9) 1_554 3 ?
O21 Ba1 O13 121.88(9) . 3 ?
O21 Ba1 O13 100.53(9) 1_554 3 ?
N2 Ba1 O13 125.00(12) 4_554 3 ?
O12 Ba1 O13 96.96(8) 1_554 3 ?
O22 Ba1 S1 135.60(12) . . ?
O12 Ba1 S1 88.38(7) . . ?
O23 Ba1 S1 82.72(9) . . ?
O11 Ba1 S1 147.24(6) . . ?
O13 Ba1 S1 22.46(7) . . ?
O11 Ba1 S1 80.92(7) 1_554 . ?
O21 Ba1 S1 118.29(7) . . ?
O21 Ba1 S1 61.22(7) 1_554 . ?
N2 Ba1 S1 85.62(10) 4_554 . ?
O12 Ba1 S1 23.79(5) 1_554 . ?
O13 Ba1 S1 119.81(7) 3 . ?
O12 S1 O11 112.5(2) 1_554 3_454 ?
O12 S1 O13 109.7(2) 1_554 . ?
O11 S1 O13 112.7(3) 3_454 . ?
O12 S1 N1 111.0(2) 1_554 . ?
O11 S1 N1 104.5(2) 3_454 . ?
O13 S1 N1 106.2(2) . . ?
O12 S1 Ba1 62.41(15) 1_554 . ?
O11 S1 Ba1 140.32(17) 3_454 . ?
O13 S1 Ba1 48.31(16) . . ?
N1 S1 Ba1 114.10(15) . . ?
O12 S1 Ba1 124.56(14) 1_554 3_455 ?
O11 S1 Ba1 47.6(2) 3_454 3_455 ?
O13 S1 Ba1 65.51(16) . 3_455 ?
N1 S1 Ba1 123.61(16) . 3_455 ?
Ba1 S1 Ba1 100.25(2) . 3_455 ?
O22 S2 O23 113.3(2) 3_455 . ?
O22 S2 O21 111.6(2) 3_455 4_544 ?
O23 S2 O21 112.2(2) . 4_544 ?
O22 S2 N2 109.1(3) 3_455 . ?
O23 S2 N2 105.8(3) . . ?
O21 S2 N2 104.3(3) 4_544 . ?
S1 O11 Ba1 134.7(3) 3_556 . ?
S1 O11 Ba1 110.5(3) 3_556 1_556 ?
Ba1 O11 Ba1 114.58(8) . 1_556 ?
S2 O23 Ba1 129.21(19) . . ?
S2 O21 Ba1 142.4(3) 4 . ?
S2 O21 Ba1 109.7(3) 4 1_556 ?
Ba1 O21 Ba1 107.85(8) . 1_556 ?
S1 O13 Ba1 109.2(2) . . ?
S1 O13 Ba1 90.99(17) . 3_455 ?
Ba1 O13 Ba1 128.64(13) . 3_455 ?
S2 O22 Ba1 162.7(4) 3 . ?
S1 O12 Ba1 135.27(19) 1_556 . ?
S1 O12 Ba1 93.81(17) 1_556 1_556 ?
Ba1 O12 Ba1 106.95(10) . 1_556 ?
S2 N2 Ba1 98.8(2) . 4_545 ?

_refine_diff_density_max         1.582
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.296

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_PG_20_1142_0m
_database_code_depnum_ccdc_archive 'CCDC 2118237'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H10 Mg N2 O9 S2'
_chemical_formula_weight         270.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   5.2305(5)
_cell_length_b                   8.0012(9)
_cell_length_c                   10.9903(14)
_cell_angle_alpha                95.057(7)
_cell_angle_beta                 96.011(5)
_cell_angle_gamma                92.464(5)
_cell_volume                     455.00(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    86846
_cell_measurement_theta_min      2.559
_cell_measurement_theta_max      37.008

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   0.6930
_exptl_transmission_factor_max   0.7473
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86846
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         37.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4627
_reflns_number_gt                3722
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0393P)²+0.1726P] 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         4627
_refine_ls_number_parameters     157
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.088
_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
Mg1 Mg 0.46256(7) 0.29245(5) 0.29994(3) 0.01241(7) Uani 1 1 d . . . . .
S1 S 0.24217(5) 0.33891(3) 0.58797(2) 0.01147(5) Uani 1 1 d . . . . .
O11 O 0.31204(19) 0.33890(12) 0.46444(8) 0.02233(18) Uani 1 1 d . . . . .
O12 O -0.00784(16) 0.25798(11) 0.59477(8) 0.02013(16) Uani 1 1 d . . . . .
O13 O 0.26104(16) 0.50847(10) 0.65196(8) 0.01657(15) Uani 1 1 d . . . . .
N1 N 0.4466(2) 0.22046(13) 0.65826(10) 0.01850(18) Uani 1 1 d D . . . .
H11 H 0.415(3) 0.223(2) 0.7435(9) 0.022 Uiso 1 1 d D U . . .
H12 H 0.624(2) 0.251(2) 0.6474(16) 0.022 Uiso 1 1 d D U . . .
S2 S 0.63982(5) 0.24621(3) 0.00995(2) 0.01421(6) Uani 1 1 d . . . . .
O21 O 0.7597(2) 0.40286(13) -0.01613(11) 0.0311(2) Uani 1 1 d . . . . .
O22 O 0.7648(2) 0.09948(13) -0.03538(10) 0.0289(2) Uani 1 1 d . . . . .
O23 O 0.61643(19) 0.24338(14) 0.14027(8) 0.02436(19) Uani 1 1 d . . . . .
N2 N 0.3519(2) 0.23521(16) -0.06730(11) 0.0248(2) Uani 1 1 d D . . . .
H21 H 0.247(3) 0.1444(18) -0.0450(17) 0.030 Uiso 1 1 d D U . . .
H22 H 0.260(3) 0.3327(17) -0.0478(17) 0.030 Uiso 1 1 d D U . . .
OW1 O 0.72430(18) 0.13040(11) 0.37586(8) 0.01917(16) Uani 1 1 d D . . . .
HW11 H 0.644(3) 0.0220(14) 0.3795(16) 0.023 Uiso 1 1 d D U . . .
HW12 H 0.824(3) 0.164(2) 0.4523(11) 0.023 Uiso 1 1 d D U . . .
OW2 O 0.20190(17) 0.45018(13) 0.22907(9) 0.02291(18) Uani 1 1 d D . . . .
HW21 H 0.190(4) 0.491(2) 0.1497(11) 0.027 Uiso 1 1 d D U . . .
HW22 H 0.036(2) 0.459(2) 0.2578(17) 0.027 Uiso 1 1 d D U . . .
OW3 O 0.20289(19) 0.08783(12) 0.25636(9) 0.02418(19) Uani 1 1 d D . . . .
HW31 H 0.192(4) 0.021(2) 0.1780(11) 0.029 Uiso 1 1 d D U . . .
HW32 H 0.030(2) 0.085(2) 0.2799(17) 0.029 Uiso 1 1 d D U . . .


_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
Mg1 O23 2.0206(9) . ?
Mg1 OW2 2.0389(10) . ?
Mg1 O11 2.0571(9) . ?
Mg1 OW3 2.0710(10) . ?
Mg1 OW1 2.0871(10) . ?
Mg1 O13 2.0977(9) 2_666 ?
S1 O11 1.4424(9) . ?
S1 O12 1.4461(9) . ?
S1 O13 1.4665(8) . ?
S1 N1 1.6376(10) . ?
N1 H11 0.966(9) . ?
N1 H12 0.973(9) . ?
S2 O21 1.4422(10) . ?
S2 O22 1.4440(10) . ?
S2 O23 1.4522(9) . ?
S2 N2 1.6445(12) . ?
N2 H21 0.957(9) . ?
N2 H22 0.954(9) . ?
OW1 HW11 0.952(9) . ?
OW1 HW12 0.952(9) . ?
OW2 HW21 0.955(9) . ?
OW2 HW22 0.958(9) . ?
OW3 HW31 0.967(9) . ?
OW3 HW32 0.966(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
O23 Mg1 OW2 94.31(4) . . ?
O23 Mg1 O11 178.66(4) . . ?
OW2 Mg1 O11 87.03(4) . . ?
O23 Mg1 OW3 90.76(4) . . ?
OW2 Mg1 OW3 91.39(5) . . ?
O11 Mg1 OW3 89.25(4) . . ?
O23 Mg1 OW1 86.95(4) . . ?
OW2 Mg1 OW1 178.67(4) . . ?
O11 Mg1 OW1 91.71(4) . . ?
OW3 Mg1 OW1 88.18(4) . . ?
O23 Mg1 O13 89.12(4) . 2_666 ?
OW2 Mg1 O13 91.52(4) . 2_666 ?
O11 Mg1 O13 90.81(4) . 2_666 ?
OW3 Mg1 O13 177.09(4) . 2_666 ?
OW1 Mg1 O13 88.91(4) . 2_666 ?
O11 S1 O12 113.61(6) . . ?
O11 S1 O13 111.95(5) . . ?
O12 S1 O13 110.69(5) . . ?
O11 S1 N1 105.57(6) . . ?
O12 S1 N1 104.75(6) . . ?
O13 S1 N1 109.85(5) . . ?
S1 O11 Mg1 166.47(7) . . ?
S1 O13 Mg1 138.68(5) . 2_666 ?
S1 N1 H11 108.7(10) . . ?
S1 N1 H12 112.3(10) . . ?
H11 N1 H12 113.3(15) . . ?
O21 S2 O22 113.93(7) . . ?
O21 S2 O23 111.42(7) . . ?
O22 S2 O23 110.36(6) . . ?
O21 S2 N2 105.30(7) . . ?
O22 S2 N2 105.73(6) . . ?
O23 S2 N2 109.75(6) . . ?
S2 O23 Mg1 157.01(7) . . ?
S2 N2 H21 111.3(12) . . ?
S2 N2 H22 111.4(12) . . ?
H21 N2 H22 104.3(16) . . ?
Mg1 OW1 HW11 111.0(11) . . ?
Mg1 OW1 HW12 119.7(11) . . ?
HW11 OW1 HW12 109.1(15) . . ?
Mg1 OW2 HW21 127.7(11) . . ?
Mg1 OW2 HW22 121.5(11) . . ?
HW21 OW2 HW22 106.9(16) . . ?
Mg1 OW3 HW31 121.7(11) . . ?
Mg1 OW3 HW32 123.7(11) . . ?
HW31 OW3 HW32 105.5(16) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_mo_PG_19_1144_0m
_database_code_depnum_ccdc_archive 'CCDC 2118243'
loop_
_audit_author_name
_audit_author_address
'Peter Gross'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2021-10-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 N2 O6 S2 Sr'
_chemical_formula_weight         279.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   7.0050(2)
_cell_length_b                   7.0430(2)
_cell_length_c                   7.2915(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7870(10)
_cell_angle_gamma                90
_cell_volume                     342.539(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    145939
_cell_measurement_theta_min      2.892
_cell_measurement_theta_max      68.681

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   0.5107
_exptl_transmission_factor_max   0.7102
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    8.467
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145939
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         68.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             12344
_reflns_number_gt                10204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.844

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0489P)²+0.1864P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12344
_refine_ls_number_parameters     119
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.094
_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 0.03161(3) 0.65398(2) 0.93862(3) 0.01098(3) Uani 1 1 d . . . . .
S1 S 0.44529(8) 0.67997(8) 0.75786(8) 0.01336(7) Uani 1 1 d . . . . .
O11 O 0.3442(4) 0.7819(4) 0.8739(4) 0.0232(4) Uani 1 1 d . . . . .
O12 O -0.3461(3) 0.6370(4) 0.8588(4) 0.0240(4) Uani 1 1 d . . . . .
O13 O 0.3349(4) 0.4904(4) 1.1768(4) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.4513(5) 0.8288(4) 0.5892(4) 0.0235(4) Uani 1 1 d D . . . .
H11 H 0.356(14) 0.903(17) 0.64(2) 0.028 Uiso 0.5 1 d D U P A 1
H12 H 0.562(11) 0.915(17) 0.660(19) 0.028 Uiso 0.5 1 d D U P B 1
H13 H 0.334(13) 0.94(2) 0.53(2) 0.028 Uiso 0.5 1 d D U P C 2
H14 H 0.45(2) 0.728(18) 0.486(15) 0.028 Uiso 0.5 1 d D U P D 2
S2 S -0.10085(8) 0.19992(7) 0.89580(7) 0.01153(6) Uani 1 1 d . . . . .
O21 O -0.0031(4) 0.3090(3) 0.7774(3) 0.0185(3) Uani 1 1 d . . . . .
O22 O -0.0232(4) 1.0088(3) 0.9365(4) 0.0233(4) Uani 1 1 d . . . . .
O23 O -0.0841(3) 0.6876(3) 0.5681(3) 0.0176(2) Uani 1 1 d . . . . .
N2 N -0.3375(4) 0.1811(4) 0.7837(4) 0.0214(4) Uani 1 1 d D . . . .
H21 H -0.362(12) 0.213(9) 0.645(3) 0.026 Uiso 1 1 d D U . . .
H22 H -0.381(12) 0.311(5) 0.806(9) 0.026 Uiso 1 1 d D U . . .


_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 O22 2.528(2) . ?
Sr1 O12 2.532(2) . ?
Sr1 O11 2.542(2) . ?
Sr1 O21 2.5686(19) 2_565 ?
Sr1 O13 2.570(2) . ?
Sr1 O23 2.5833(18) . ?
Sr1 O21 2.678(2) . ?
Sr1 O23 2.793(2) 2_565 ?
Sr1 S2 3.3179(5) . ?
Sr1 S1 3.5358(6) . ?
Sr1 Sr1 4.24212(18) 2_565 ?
Sr1 Sr1 4.24214(18) 2_564 ?
S1 O11 1.449(2) . ?
S1 O13 1.452(2) 2_564 ?
S1 O12 1.453(2) 1_655 ?
S1 N1 1.626(3) . ?
S2 O22 1.448(2) 1_545 ?
S2 O23 1.4594(18) 2_565 ?
S2 O21 1.4712(19) . ?
S2 N2 1.614(3) . ?

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
O22 Sr1 O12 84.21(9) . . ?
O22 Sr1 O11 77.65(9) . . ?
O12 Sr1 O11 150.81(9) . . ?
O22 Sr1 O21 81.17(8) . 2_565 ?
O12 Sr1 O21 80.01(9) . 2_565 ?
O11 Sr1 O21 118.85(8) . 2_565 ?
O22 Sr1 O13 122.69(9) . . ?
O12 Sr1 O13 136.41(10) . . ?
O11 Sr1 O13 72.73(10) . . ?
O21 Sr1 O13 72.37(9) 2_565 . ?
O22 Sr1 O23 84.52(8) . . ?
O12 Sr1 O23 78.00(9) . . ?
O11 Sr1 O23 77.66(8) . . ?
O21 Sr1 O23 154.80(7) 2_565 . ?
O13 Sr1 O23 132.72(9) . . ?
O22 Sr1 O21 154.32(8) . . ?
O12 Sr1 O21 84.72(8) . . ?
O11 Sr1 O21 102.02(8) . . ?
O21 Sr1 O21 119.46(6) 2_565 . ?
O13 Sr1 O21 80.52(8) . . ?
O23 Sr1 O21 70.54(7) . . ?
O22 Sr1 O23 142.59(8) . 2_565 ?
O12 Sr1 O23 69.29(8) . 2_565 ?
O11 Sr1 O23 136.34(8) . 2_565 ?
O21 Sr1 O23 68.90(6) 2_565 2_565 ?
O13 Sr1 O23 69.56(8) . 2_565 ?
O23 Sr1 O23 113.68(6) . 2_565 ?
O21 Sr1 O23 50.95(5) . 2_565 ?
O22 Sr1 S2 156.17(7) . . ?
O12 Sr1 S2 71.96(7) . . ?
O11 Sr1 S2 123.80(6) . . ?
O21 Sr1 S2 94.73(5) 2_565 . ?
O13 Sr1 S2 77.36(6) . . ?
O23 Sr1 S2 90.03(5) . . ?
O21 Sr1 S2 25.68(4) . . ?
O23 Sr1 S2 25.85(4) 2_565 . ?
O22 Sr1 S1 94.98(7) . . ?
O12 Sr1 S1 146.57(7) . . ?
O11 Sr1 S1 20.26(6) . . ?
O21 Sr1 S1 133.04(6) 2_565 . ?
O13 Sr1 S1 70.89(8) . . ?
O23 Sr1 S1 68.68(5) . . ?
O21 Sr1 S1 81.85(5) . . ?
O23 Sr1 S1 121.74(5) 2_565 . ?
S2 Sr1 S1 104.615(14) . . ?
O22 Sr1 Sr1 118.09(6) . 2_565 ?
O12 Sr1 Sr1 84.20(7) . 2_565 ?
O11 Sr1 Sr1 124.54(6) . 2_565 ?
O21 Sr1 Sr1 36.92(5) 2_565 2_565 ?
O13 Sr1 Sr1 53.63(8) . 2_565 ?
O23 Sr1 Sr1 149.68(5) . 2_565 ?
O21 Sr1 Sr1 83.65(4) . 2_565 ?
O23 Sr1 Sr1 36.20(4) 2_565 2_565 ?
S2 Sr1 Sr1 60.965(10) . 2_565 ?
S1 Sr1 Sr1 124.194(10) . 2_565 ?
O22 Sr1 Sr1 122.69(6) . 2_564 ?
O12 Sr1 Sr1 93.02(7) . 2_564 ?
O11 Sr1 Sr1 78.21(6) . 2_564 ?
O21 Sr1 Sr1 154.61(5) 2_565 2_564 ?
O13 Sr1 Sr1 97.73(7) . 2_564 ?
O23 Sr1 Sr1 39.69(5) . 2_564 ?
O21 Sr1 Sr1 35.18(4) . 2_564 ?
O23 Sr1 Sr1 85.78(4) 2_565 2_564 ?
S2 Sr1 Sr1 59.984(10) . 2_564 ?
S1 Sr1 Sr1 59.399(10) . 2_564 ?
Sr1 Sr1 Sr1 118.502(8) 2_565 2_564 ?
O11 S1 O13 110.66(18) . 2_564 ?
O11 S1 O12 113.73(17) . 1_655 ?
O13 S1 O12 111.25(17) 2_564 1_655 ?
O11 S1 N1 104.62(18) . . ?
O13 S1 N1 111.00(17) 2_564 . ?
O12 S1 N1 105.25(18) 1_655 . ?
O11 S1 Sr1 37.39(11) . . ?
O13 S1 Sr1 73.36(14) 2_564 . ?
O12 S1 Sr1 127.75(12) 1_655 . ?
N1 S1 Sr1 121.92(14) . . ?
S1 O11 Sr1 122.35(16) . . ?
S1 O12 Sr1 157.67(18) 1_455 . ?
S1 O13 Sr1 150.85(17) 2_565 . ?
O22 S2 O23 113.69(14) 1_545 2_565 ?
O22 S2 O21 113.10(15) 1_545 . ?
O23 S2 O21 106.99(12) 2_565 . ?
O22 S2 N2 106.91(16) 1_545 . ?
O23 S2 N2 106.30(15) 2_565 . ?
O21 S2 N2 109.61(14) . . ?
O22 S2 Sr1 143.11(11) 1_545 . ?
O23 S2 Sr1 56.57(9) 2_565 . ?
O21 S2 Sr1 52.06(8) . . ?
N2 S2 Sr1 109.95(11) . . ?
S2 O21 Sr1 144.59(12) . 2_564 ?
S2 O21 Sr1 102.26(10) . . ?
Sr1 O21 Sr1 107.90(7) 2_564 . ?
S2 O22 Sr1 165.25(17) 1_565 . ?
S2 O23 Sr1 150.12(13) 2_564 . ?
S2 O23 Sr1 97.57(10) 2_564 2_564 ?
Sr1 O23 Sr1 104.11(7) . 2_564 ?

_refine_diff_density_max         1.758
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.260



