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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_011
_database_code_depnum_ccdc_archive 'CCDC 1482993'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         GdInMn2S5
_chemical_formula_sum            'Gd0.25 In0.25 Mn0.50 S1.25'
_chemical_formula_weight         135.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   3.7892(3)
_cell_length_b                   12.4109(10)
_cell_length_c                   15.4894(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     728.43(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1259
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      28.06

_exptl_crystal_description       piece
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.000
_exptl_crystal_F_000             976.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2778
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         28.196
_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             538
_reflns_number_gt                500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00156(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         538
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0351
_refine_ls_wR_factor_gt          0.0342
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
Gd1 Gd 0.0000 0.47106(2) 0.2500 0.01198(12) Uani 1 4 d S T P . .
Mn2 Mn 0.0000 0.72748(5) 0.39511(4) 0.0128(2) Uani 0.858(3) 2 d S T P . .
In2' In 0.0000 0.72748(5) 0.39511(4) 0.0128(2) Uani 0.142(3) 2 d S T P . .
In3' In 0.5000 0.5000 0.5000 0.0115(2) Uani 0.765(5) 4 d S T P . .
Mn3 Mn 0.5000 0.5000 0.5000 0.0115(2) Uani 0.235(5) 4 d S T P . .
S1 S 0.5000 0.31403(12) 0.2500 0.0103(3) Uani 1 4 d S T P . .
S2 S 0.5000 0.58594(8) 0.35499(7) 0.0090(2) Uani 1 2 d S T P . .
S3 S 0.5000 0.86144(8) 0.44764(7) 0.0125(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 S1 2.7181(11) . ?
Gd1 S1 2.7181(11) 1_455 ?
Gd1 S2 2.8753(8) . ?
Gd1 S2 2.8753(8) 10_456 ?
Gd1 S2 2.8753(8) 10_556 ?
Gd1 S2 2.8753(8) 1_455 ?
Gd1 Gd1 3.7892(3) 1_455 ?
Gd1 Gd1 3.7892(3) 1_655 ?
Mn2 S1 2.4912(9) 5_455 ?
Mn2 S3 2.6487(8) . ?
Mn2 S3 2.6487(8) 1_455 ?
Mn2 S2 2.6573(8) 1_455 ?
Mn2 S2 2.6573(8) . ?
Mn2 S3 2.6741(13) 13_566 ?
Mn3 S2 2.4864(11) 9_666 ?
Mn3 S2 2.4864(11) . ?
Mn3 S3 2.6841(8) 13_666 ?
Mn3 S3 2.6841(8) 5_445 ?
Mn3 S3 2.6841(7) 5_545 ?
Mn3 S3 2.6841(7) 13_566 ?
S1 In2' 2.4912(9) 14_546 ?
S1 Mn2 2.4912(9) 14_546 ?
S1 In2' 2.4912(9) 5_545 ?
S1 Mn2 2.4912(9) 5_545 ?
S1 Gd1 2.7181(11) 1_655 ?
S2 In2' 2.6573(8) 1_655 ?
S2 Mn2 2.6573(8) 1_655 ?
S2 Gd1 2.8752(8) 1_655 ?
S3 In2' 2.6487(8) 1_655 ?
S3 Mn2 2.6487(8) 1_655 ?
S3 In2' 2.6741(13) 13_566 ?
S3 Mn2 2.6741(13) 13_566 ?
S3 In3' 2.6841(7) 5 ?
S3 Mn3 2.6841(7) 5 ?
S3 Mn3 2.6841(7) 5_455 ?
S3 In3' 2.6841(7) 5_455 ?

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
S1 Gd1 S1 88.38(4) . 1_455 ?
S1 Gd1 S2 84.04(2) . . ?
S1 Gd1 S2 144.57(2) 1_455 . ?
S1 Gd1 S2 144.57(2) . 10_456 ?
S1 Gd1 S2 84.04(2) 1_455 10_456 ?
S2 Gd1 S2 120.55(4) . 10_456 ?
S1 Gd1 S2 84.04(2) . 10_556 ?
S1 Gd1 S2 144.57(2) 1_455 10_556 ?
S2 Gd1 S2 68.89(4) . 10_556 ?
S2 Gd1 S2 82.44(3) 10_456 10_556 ?
S1 Gd1 S2 144.57(2) . 1_455 ?
S1 Gd1 S2 84.04(2) 1_455 1_455 ?
S2 Gd1 S2 82.44(3) . 1_455 ?
S2 Gd1 S2 68.89(4) 10_456 1_455 ?
S2 Gd1 S2 120.55(4) 10_556 1_455 ?
S1 Gd1 Gd1 134.19(2) . 1_455 ?
S1 Gd1 Gd1 45.81(2) 1_455 1_455 ?
S2 Gd1 Gd1 131.219(15) . 1_455 ?
S2 Gd1 Gd1 48.782(15) 10_456 1_455 ?
S2 Gd1 Gd1 131.218(15) 10_556 1_455 ?
S2 Gd1 Gd1 48.782(15) 1_455 1_455 ?
S1 Gd1 Gd1 45.81(2) . 1_655 ?
S1 Gd1 Gd1 134.19(2) 1_455 1_655 ?
S2 Gd1 Gd1 48.781(15) . 1_655 ?
S2 Gd1 Gd1 131.218(15) 10_456 1_655 ?
S2 Gd1 Gd1 48.782(15) 10_556 1_655 ?
S2 Gd1 Gd1 131.218(15) 1_455 1_655 ?
Gd1 Gd1 Gd1 180.0 1_455 1_655 ?
S1 Mn2 S3 90.37(4) 5_455 . ?
S1 Mn2 S3 90.37(4) 5_455 1_455 ?
S3 Mn2 S3 91.33(4) . 1_455 ?
S1 Mn2 S2 94.25(3) 5_455 1_455 ?
S3 Mn2 S2 175.38(4) . 1_455 ?
S3 Mn2 S2 88.67(2) 1_455 1_455 ?
S1 Mn2 S2 94.25(3) 5_455 . ?
S3 Mn2 S2 88.67(2) . . ?
S3 Mn2 S2 175.38(4) 1_455 . ?
S2 Mn2 S2 90.95(4) 1_455 . ?
S1 Mn2 S3 178.83(4) 5_455 13_566 ?
S3 Mn2 S3 88.81(3) . 13_566 ?
S3 Mn2 S3 88.81(3) 1_455 13_566 ?
S2 Mn2 S3 86.57(3) 1_455 13_566 ?
S2 Mn2 S3 86.57(3) . 13_566 ?
S2 Mn3 S2 180.00(2) 9_666 . ?
S2 Mn3 S3 90.11(3) 9_666 13_666 ?
S2 Mn3 S3 89.89(3) . 13_666 ?
S2 Mn3 S3 89.89(3) 9_666 5_445 ?
S2 Mn3 S3 90.11(3) . 5_445 ?
S3 Mn3 S3 180.0 13_666 5_445 ?
S2 Mn3 S3 89.89(3) 9_666 5_545 ?
S2 Mn3 S3 90.11(3) . 5_545 ?
S3 Mn3 S3 90.20(3) 13_666 5_545 ?
S3 Mn3 S3 89.80(3) 5_445 5_545 ?
S2 Mn3 S3 90.11(3) 9_666 13_566 ?
S2 Mn3 S3 89.89(3) . 13_566 ?
S3 Mn3 S3 89.80(3) 13_666 13_566 ?
S3 Mn3 S3 90.20(3) 5_445 13_566 ?
S3 Mn3 S3 180.0 5_545 13_566 ?
In2' S1 Mn2 0.0 14_546 14_546 ?
In2' S1 In2' 128.91(7) 14_546 5_545 ?
Mn2 S1 In2' 128.91(7) 14_546 5_545 ?
In2' S1 Mn2 128.9 14_546 5_545 ?
Mn2 S1 Mn2 128.91(7) 14_546 5_545 ?
In2' S1 Mn2 0.0 5_545 5_545 ?
In2' S1 Gd1 108.009(17) 14_546 . ?
Mn2 S1 Gd1 108.009(17) 14_546 . ?
In2' S1 Gd1 108.009(17) 5_545 . ?
Mn2 S1 Gd1 108.009(17) 5_545 . ?
In2' S1 Gd1 108.009(16) 14_546 1_655 ?
Mn2 S1 Gd1 108.009(16) 14_546 1_655 ?
In2' S1 Gd1 108.009(17) 5_545 1_655 ?
Mn2 S1 Gd1 108.009(17) 5_545 1_655 ?
Gd1 S1 Gd1 88.38(4) . 1_655 ?
Mn3 S2 In2' 94.15(3) . 1_655 ?
Mn3 S2 Mn2 94.15(3) . 1_655 ?
In2' S2 Mn2 0.0 1_655 1_655 ?
Mn3 S2 Mn2 94.15(3) . . ?
In2' S2 Mn2 91.0 1_655 . ?
Mn2 S2 Mn2 90.95(4) 1_655 . ?
Mn3 S2 Gd1 107.35(3) . 1_655 ?
In2' S2 Gd1 89.441(14) 1_655 1_655 ?
Mn2 S2 Gd1 89.441(14) 1_655 1_655 ?
Mn2 S2 Gd1 158.41(4) . 1_655 ?
Mn3 S2 Gd1 107.35(3) . . ?
In2' S2 Gd1 158.41(4) 1_655 . ?
Mn2 S2 Gd1 158.41(4) 1_655 . ?
Mn2 S2 Gd1 89.442(14) . . ?
Gd1 S2 Gd1 82.44(3) 1_655 . ?
Mn2 S3 In2' 91.3 . 1_655 ?
Mn2 S3 Mn2 91.33(4) . 1_655 ?
In2' S3 Mn2 0.0 1_655 1_655 ?
Mn2 S3 In2' 91.2 . 13_566 ?
In2' S3 In2' 91.19(3) 1_655 13_566 ?
Mn2 S3 In2' 91.19(3) 1_655 13_566 ?
Mn2 S3 Mn2 91.19(3) . 13_566 ?
In2' S3 Mn2 91.2 1_655 13_566 ?
Mn2 S3 Mn2 91.19(3) 1_655 13_566 ?
In2' S3 Mn2 0.0 13_566 13_566 ?
Mn2 S3 In3' 179.04(4) . 5 ?
In2' S3 In3' 89.431(11) 1_655 5 ?
Mn2 S3 In3' 89.431(11) 1_655 5 ?
In2' S3 In3' 89.38(3) 13_566 5 ?
Mn2 S3 In3' 89.38(3) 13_566 5 ?
Mn2 S3 Mn3 179.04(4) . 5 ?
In2' S3 Mn3 89.431(11) 1_655 5 ?
Mn2 S3 Mn3 89.431(11) 1_655 5 ?
In2' S3 Mn3 89.38(3) 13_566 5 ?
Mn2 S3 Mn3 89.38(3) 13_566 5 ?
In3' S3 Mn3 0.0 5 5 ?
Mn2 S3 Mn3 89.431(10) . 5_455 ?
In2' S3 Mn3 179.04(4) 1_655 5_455 ?
Mn2 S3 Mn3 179.04(4) 1_655 5_455 ?
In2' S3 Mn3 89.38(3) 13_566 5_455 ?
Mn2 S3 Mn3 89.38(3) 13_566 5_455 ?
In3' S3 Mn3 89.8 5 5_455 ?
Mn3 S3 Mn3 89.80(3) 5 5_455 ?
Mn2 S3 In3' 89.431(10) . 5_455 ?
In2' S3 In3' 179.04(4) 1_655 5_455 ?
Mn2 S3 In3' 179.04(4) 1_655 5_455 ?
In2' S3 In3' 89.38(3) 13_566 5_455 ?
Mn2 S3 In3' 89.38(3) 13_566 5_455 ?
In3' S3 In3' 89.80(3) 5 5_455 ?
Mn3 S3 In3' 89.80(3) 5 5_455 ?
Mn3 S3 In3' 0.0 5_455 5_455 ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.310

####################################################################### 
# 
# 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_013
_database_code_depnum_ccdc_archive 'CCDC 1482994'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Gd1.5In0.5Mn2S5
_chemical_formula_sum            'Gd0.375 In0.125 Mn0.50 S1.25'
_chemical_formula_weight         140.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   3.7898(5)
_cell_length_b                   12.4623(17)
_cell_length_c                   15.612(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     737.36(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1582
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      28.16

_exptl_crystal_description       piece
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.095
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    19.274
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2772
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         28.274
_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             544
_reflns_number_gt                511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.5919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         544
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Gd1 Gd 0.0000 0.47269(3) 0.2500 0.01558(13) Uani 1 4 d S T P . .
Mn2 Mn 0.0000 0.72758(4) 0.39632(3) 0.0151(2) Uani 0.765(2) 2 d S T P . .
Gd2' Gd 0.0000 0.72758(4) 0.39632(3) 0.0151(2) Uani 0.235(2) 2 d S T P . .
In3' In 0.5000 0.5000 0.5000 0.0152(3) Uani 0.486(5) 4 d S T P . .
Mn3 Mn 0.5000 0.5000 0.5000 0.0152(3) Uani 0.514(5) 4 d S T P . .
S1 S 0.5000 0.31574(13) 0.2500 0.0151(4) Uani 1 4 d S T P . .
S2 S 0.5000 0.58465(9) 0.35528(8) 0.0121(2) Uani 1 2 d S T P . .
S3 S 0.5000 0.86307(9) 0.44767(9) 0.0165(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 S1 2.7233(12) 1_455 ?
Gd1 S1 2.7233(12) . ?
Gd1 S2 2.8704(9) . ?
Gd1 S2 2.8704(9) 10_456 ?
Gd1 S2 2.8704(9) 10_556 ?
Gd1 S2 2.8704(9) 1_455 ?
Gd1 Gd1 3.7898(5) 1_655 ?
Gd1 Gd1 3.7898(5) 1_455 ?
Gd1 Gd2' 3.9126(7) 10_556 ?
Mn2 S1 2.5349(9) 5_455 ?
Mn2 S3 2.6617(9) 1_455 ?
Mn2 S3 2.6617(9) . ?
Mn2 S2 2.6784(9) 1_455 ?
Mn2 S2 2.6784(9) . ?
Mn2 S3 2.6850(15) 13_566 ?
Mn3 S2 2.4935(12) . ?
Mn3 S2 2.4935(12) 9_666 ?
Mn3 S3 2.6777(8) 13_666 ?
Mn3 S3 2.6777(8) 5_445 ?
Mn3 S3 2.6777(8) 5_545 ?
Mn3 S3 2.6777(8) 13_566 ?
S1 Gd2' 2.5350(9) 14_546 ?
S1 Mn2 2.5350(9) 14_546 ?
S1 Gd2' 2.5350(9) 5_545 ?
S1 Mn2 2.5350(9) 5_545 ?
S1 Gd1 2.7233(12) 1_655 ?
S2 Gd2' 2.6784(9) 1_655 ?
S2 Mn2 2.6784(9) 1_655 ?
S2 Gd1 2.8704(9) 1_655 ?
S3 Gd2' 2.6617(9) 1_655 ?
S3 Mn2 2.6617(9) 1_655 ?
S3 In3' 2.6777(8) 5 ?
S3 Mn3 2.6777(8) 5 ?
S3 In3' 2.6777(8) 5_455 ?
S3 Mn3 2.6777(8) 5_455 ?
S3 Mn2 2.6849(15) 13_566 ?
S3 Gd2' 2.6849(15) 13_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
S1 Gd1 S1 88.18(5) 1_455 . ?
S1 Gd1 S2 143.94(2) 1_455 . ?
S1 Gd1 S2 83.67(3) . . ?
S1 Gd1 S2 83.67(3) 1_455 10_456 ?
S1 Gd1 S2 143.95(2) . 10_456 ?
S2 Gd1 S2 121.83(4) . 10_456 ?
S1 Gd1 S2 143.95(2) 1_455 10_556 ?
S1 Gd1 S2 83.67(3) . 10_556 ?
S2 Gd1 S2 69.87(4) . 10_556 ?
S2 Gd1 S2 82.62(3) 10_456 10_556 ?
S1 Gd1 S2 83.67(3) 1_455 1_455 ?
S1 Gd1 S2 143.95(2) . 1_455 ?
S2 Gd1 S2 82.62(3) . 1_455 ?
S2 Gd1 S2 69.87(4) 10_456 1_455 ?
S2 Gd1 S2 121.83(4) 10_556 1_455 ?
S1 Gd1 Gd1 134.09(3) 1_455 1_655 ?
S1 Gd1 Gd1 45.91(3) . 1_655 ?
S2 Gd1 Gd1 48.688(17) . 1_655 ?
S2 Gd1 Gd1 131.311(17) 10_456 1_655 ?
S2 Gd1 Gd1 48.688(17) 10_556 1_655 ?
S2 Gd1 Gd1 131.311(17) 1_455 1_655 ?
S1 Gd1 Gd1 45.91(3) 1_455 1_455 ?
S1 Gd1 Gd1 134.09(3) . 1_455 ?
S2 Gd1 Gd1 131.311(17) . 1_455 ?
S2 Gd1 Gd1 48.688(17) 10_456 1_455 ?
S2 Gd1 Gd1 131.311(17) 10_556 1_455 ?
S2 Gd1 Gd1 48.688(17) 1_455 1_455 ?
Gd1 Gd1 Gd1 180.0 1_655 1_455 ?
S1 Gd1 Gd2' 125.668(18) 1_455 10_556 ?
S1 Gd1 Gd2' 125.668(18) . 10_556 ?
S2 Gd1 Gd2' 86.55(3) . 10_556 ?
S2 Gd1 Gd2' 43.200(18) 10_456 10_556 ?
S2 Gd1 Gd2' 43.200(18) 10_556 10_556 ?
S2 Gd1 Gd2' 86.54(3) 1_455 10_556 ?
Gd1 Gd1 Gd2' 90.0 1_655 10_556 ?
Gd1 Gd1 Gd2' 90.0 1_455 10_556 ?
S1 Mn2 S3 89.79(4) 5_455 1_455 ?
S1 Mn2 S3 89.80(4) 5_455 . ?
S3 Mn2 S3 90.78(4) 1_455 . ?
S1 Mn2 S2 94.17(4) 5_455 1_455 ?
S3 Mn2 S2 89.44(3) 1_455 1_455 ?
S3 Mn2 S2 176.03(4) . 1_455 ?
S1 Mn2 S2 94.17(4) 5_455 . ?
S3 Mn2 S2 176.03(4) 1_455 . ?
S3 Mn2 S2 89.44(3) . . ?
S2 Mn2 S2 90.06(4) 1_455 . ?
S1 Mn2 S3 179.20(5) 5_455 13_566 ?
S3 Mn2 S3 89.64(4) 1_455 13_566 ?
S3 Mn2 S3 89.64(4) . 13_566 ?
S2 Mn2 S3 86.40(3) 1_455 13_566 ?
S2 Mn2 S3 86.40(3) . 13_566 ?
S2 Mn3 S2 180.0 . 9_666 ?
S2 Mn3 S3 90.40(4) . 13_666 ?
S2 Mn3 S3 89.61(4) 9_666 13_666 ?
S2 Mn3 S3 89.60(4) . 5_445 ?
S2 Mn3 S3 90.39(4) 9_666 5_445 ?
S3 Mn3 S3 180.0 13_666 5_445 ?
S2 Mn3 S3 89.60(4) . 5_545 ?
S2 Mn3 S3 90.39(4) 9_666 5_545 ?
S3 Mn3 S3 89.91(4) 13_666 5_545 ?
S3 Mn3 S3 90.09(4) 5_445 5_545 ?
S2 Mn3 S3 90.40(4) . 13_566 ?
S2 Mn3 S3 89.61(4) 9_666 13_566 ?
S3 Mn3 S3 90.09(4) 13_666 13_566 ?
S3 Mn3 S3 89.91(4) 5_445 13_566 ?
S3 Mn3 S3 180.0 5_545 13_566 ?
Gd2' S1 Mn2 0.0 14_546 14_546 ?
Gd2' S1 Gd2' 128.63(7) 14_546 5_545 ?
Mn2 S1 Gd2' 128.63(7) 14_546 5_545 ?
Gd2' S1 Mn2 128.6 14_546 5_545 ?
Mn2 S1 Mn2 128.63(7) 14_546 5_545 ?
Gd2' S1 Mn2 0.0 5_545 5_545 ?
Gd2' S1 Gd1 108.138(17) 14_546 . ?
Mn2 S1 Gd1 108.138(17) 14_546 . ?
Gd2' S1 Gd1 108.138(17) 5_545 . ?
Mn2 S1 Gd1 108.138(17) 5_545 . ?
Gd2' S1 Gd1 108.138(17) 14_546 1_655 ?
Mn2 S1 Gd1 108.138(17) 14_546 1_655 ?
Gd2' S1 Gd1 108.138(18) 5_545 1_655 ?
Mn2 S1 Gd1 108.138(18) 5_545 1_655 ?
Gd1 S1 Gd1 88.18(5) . 1_655 ?
Mn3 S2 Gd2' 93.70(3) . 1_655 ?
Mn3 S2 Mn2 93.70(3) . 1_655 ?
Gd2' S2 Mn2 0.0 1_655 1_655 ?
Mn3 S2 Mn2 93.70(3) . . ?
Gd2' S2 Mn2 90.1 1_655 . ?
Mn2 S2 Mn2 90.06(4) 1_655 . ?
Mn3 S2 Gd1 108.26(3) . 1_655 ?
Gd2' S2 Gd1 89.610(16) 1_655 1_655 ?
Mn2 S2 Gd1 89.610(16) 1_655 1_655 ?
Mn2 S2 Gd1 158.01(5) . 1_655 ?
Mn3 S2 Gd1 108.26(3) . . ?
Gd2' S2 Gd1 158.01(5) 1_655 . ?
Mn2 S2 Gd1 158.01(5) 1_655 . ?
Mn2 S2 Gd1 89.610(16) . . ?
Gd1 S2 Gd1 82.62(3) 1_655 . ?
Mn2 S3 Gd2' 90.8 . 1_655 ?
Mn2 S3 Mn2 90.78(4) . 1_655 ?
Gd2' S3 Mn2 0.0 1_655 1_655 ?
Mn2 S3 In3' 179.63(5) . 5 ?
Gd2' S3 In3' 89.564(12) 1_655 5 ?
Mn2 S3 In3' 89.564(12) 1_655 5 ?
Mn2 S3 Mn3 179.63(5) . 5 ?
Gd2' S3 Mn3 89.564(12) 1_655 5 ?
Mn2 S3 Mn3 89.564(12) 1_655 5 ?
In3' S3 Mn3 0.0 5 5 ?
Mn2 S3 In3' 89.564(12) . 5_455 ?
Gd2' S3 In3' 179.63(5) 1_655 5_455 ?
Mn2 S3 In3' 179.63(5) 1_655 5_455 ?
In3' S3 In3' 90.09(4) 5 5_455 ?
Mn3 S3 In3' 90.09(4) 5 5_455 ?
Mn2 S3 Mn3 89.564(12) . 5_455 ?
Gd2' S3 Mn3 179.63(5) 1_655 5_455 ?
Mn2 S3 Mn3 179.63(5) 1_655 5_455 ?
In3' S3 Mn3 90.1 5 5_455 ?
Mn3 S3 Mn3 90.09(4) 5 5_455 ?
In3' S3 Mn3 0.0 5_455 5_455 ?
Mn2 S3 Mn2 90.36(4) . 13_566 ?
Gd2' S3 Mn2 90.4 1_655 13_566 ?
Mn2 S3 Mn2 90.36(4) 1_655 13_566 ?
In3' S3 Mn2 89.50(4) 5 13_566 ?
Mn3 S3 Mn2 89.50(4) 5 13_566 ?
In3' S3 Mn2 89.50(4) 5_455 13_566 ?
Mn3 S3 Mn2 89.50(4) 5_455 13_566 ?
Mn2 S3 Gd2' 90.4 . 13_566 ?
Gd2' S3 Gd2' 90.36(4) 1_655 13_566 ?
Mn2 S3 Gd2' 90.36(4) 1_655 13_566 ?
In3' S3 Gd2' 89.50(4) 5 13_566 ?
Mn3 S3 Gd2' 89.50(4) 5 13_566 ?
In3' S3 Gd2' 89.50(4) 5_455 13_566 ?
Mn3 S3 Gd2' 89.50(4) 5_455 13_566 ?
Mn2 S3 Gd2' 0.000(18) 13_566 13_566 ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.259

####################################################################### 
# 
# 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_02
_database_code_depnum_ccdc_archive 'CCDC 1482995'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Gd2Mn3S6
_chemical_formula_sum            'Gd0.50 Mn0.75 S1.50'
_chemical_formula_weight         167.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   3.7778(5)
_cell_length_b                   12.5047(16)
_cell_length_c                   19.114(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     903.0(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2073
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      28.13

_exptl_crystal_description       column
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.941
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    19.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4180
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3423
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_full        25.242
_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             656
_reflns_number_gt                600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+0.3100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00128(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         656
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0323
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   1.090
_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
Gd1 Gd 0.0000 0.34216(2) 0.2500 0.01501(10) Uani 1 4 d S T P . .
Gd2' Gd 0.5000 0.09357(2) 0.37213(2) 0.01276(12) Uani 0.4435(16) 2 d S T P . .
Mn2 Mn 0.5000 0.09357(2) 0.37213(2) 0.01276(12) Uani 0.5565(16) 2 d S T P . .
Mn3 Mn 0.5000 0.63893(4) 0.54135(3) 0.0143(2) Uani 0.9472(17) 2 d S T P . .
Gd3' Gd 0.5000 0.63893(4) 0.54135(3) 0.0143(2) Uani 0.0528(17) 2 d S T P . .
S1 S 0.5000 0.18425(10) 0.2500 0.0139(3) Uani 1 4 d S T P . .
S2 S 0.5000 0.44729(7) 0.33797(4) 0.01123(18) Uani 1 2 d S T P . .
S3 S 0.5000 0.72782(7) 0.41761(5) 0.01389(19) Uani 1 2 d S T P . .
S4 S 0.0000 0.5000 0.5000 0.0127(2) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 S1 2.7325(10) 1_455 ?
Gd1 S1 2.7325(10) . ?
Gd1 S2 2.8502(7) 10_456 ?
Gd1 S2 2.8501(7) 10_556 ?
Gd1 S2 2.8502(7) 1_455 ?
Gd1 S2 2.8502(7) . ?
Gd1 Gd1 3.7778(5) 1_655 ?
Gd1 Gd1 3.7778(5) 1_455 ?
Gd1 Gd2' 3.9157(5) 5_455 ?
Gd1 Gd2' 3.9157(5) 14_456 ?
Mn2 S1 2.5953(7) . ?
Mn2 S3 2.6726(7) 5_545 ?
Mn2 S3 2.6726(7) 5_445 ?
Mn2 S2 2.7093(7) 5_445 ?
Mn2 S2 2.7093(7) 5_545 ?
Mn2 S4 2.7097(4) 5_545 ?
Mn3 S2 2.5463(10) 9_666 ?
Mn3 S3 2.6132(11) . ?
Mn3 S3 2.6381(7) 13_666 ?
Mn3 S3 2.6381(7) 13_566 ?
Mn3 S4 2.6852(4) . ?
Mn3 S4 2.6852(4) 1_655 ?
S1 Gd2' 2.5953(7) 10_556 ?
S1 Mn2 2.5953(7) 10_556 ?
S1 Gd1 2.7325(10) 1_655 ?
S2 Gd3' 2.5463(10) 9_666 ?
S2 Mn3 2.5463(10) 9_666 ?
S2 Gd2' 2.7093(7) 5 ?
S2 Mn2 2.7093(7) 5 ?
S2 Mn2 2.7093(7) 5_455 ?
S2 Gd2' 2.7093(7) 5_455 ?
S2 Gd1 2.8502(7) 1_655 ?
S3 Gd3' 2.6381(7) 13_666 ?
S3 Mn3 2.6381(7) 13_666 ?
S3 Gd3' 2.6381(7) 13_566 ?
S3 Mn3 2.6381(7) 13_566 ?
S3 Mn2 2.6725(7) 5_455 ?
S3 Gd2' 2.6725(7) 5_455 ?
S3 Gd2' 2.6725(7) 5 ?
S3 Mn2 2.6725(7) 5 ?
S4 Gd3' 2.6852(4) 9_566 ?
S4 Mn3 2.6852(4) 9_566 ?
S4 Gd3' 2.6852(4) 9_666 ?
S4 Gd3' 2.6852(4) 1_455 ?
S4 Mn3 2.6852(4) 9_666 ?
S4 Mn3 2.6852(4) 1_455 ?
S4 Mn2 2.7097(4) 5_455 ?
S4 Gd2' 2.7097(4) 5_455 ?
S4 Mn2 2.7097(4) 13_556 ?
S4 Gd2' 2.7097(4) 13_556 ?

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
S1 Gd1 S1 87.46(4) 1_455 . ?
S1 Gd1 S2 82.83(2) 1_455 10_456 ?
S1 Gd1 S2 142.319(18) . 10_456 ?
S1 Gd1 S2 142.319(18) 1_455 10_556 ?
S1 Gd1 S2 82.83(2) . 10_556 ?
S2 Gd1 S2 83.02(2) 10_456 10_556 ?
S1 Gd1 S2 82.83(2) 1_455 1_455 ?
S1 Gd1 S2 142.319(18) . 1_455 ?
S2 Gd1 S2 72.31(3) 10_456 1_455 ?
S2 Gd1 S2 125.06(4) 10_556 1_455 ?
S1 Gd1 S2 142.319(18) 1_455 . ?
S1 Gd1 S2 82.83(2) . . ?
S2 Gd1 S2 125.06(4) 10_456 . ?
S2 Gd1 S2 72.31(3) 10_556 . ?
S2 Gd1 S2 83.02(2) 1_455 . ?
S1 Gd1 Gd1 133.73(2) 1_455 1_655 ?
S1 Gd1 Gd1 46.27(2) . 1_655 ?
S2 Gd1 Gd1 131.509(12) 10_456 1_655 ?
S2 Gd1 Gd1 48.491(12) 10_556 1_655 ?
S2 Gd1 Gd1 131.509(12) 1_455 1_655 ?
S2 Gd1 Gd1 48.492(13) . 1_655 ?
S1 Gd1 Gd1 46.27(2) 1_455 1_455 ?
S1 Gd1 Gd1 133.73(2) . 1_455 ?
S2 Gd1 Gd1 48.491(12) 10_456 1_455 ?
S2 Gd1 Gd1 131.509(12) 10_556 1_455 ?
S2 Gd1 Gd1 48.491(12) 1_455 1_455 ?
S2 Gd1 Gd1 131.508(12) . 1_455 ?
Gd1 Gd1 Gd1 180.0 1_655 1_455 ?
S1 Gd1 Gd2' 125.461(14) 1_455 5_455 ?
S1 Gd1 Gd2' 125.461(14) . 5_455 ?
S2 Gd1 Gd2' 88.93(2) 10_456 5_455 ?
S2 Gd1 Gd2' 88.93(2) 10_556 5_455 ?
S2 Gd1 Gd2' 43.778(14) 1_455 5_455 ?
S2 Gd1 Gd2' 43.778(14) . 5_455 ?
Gd1 Gd1 Gd2' 90.0 1_655 5_455 ?
Gd1 Gd1 Gd2' 90.0 1_455 5_455 ?
S1 Gd1 Gd2' 125.461(14) 1_455 14_456 ?
S1 Gd1 Gd2' 125.461(14) . 14_456 ?
S2 Gd1 Gd2' 43.778(14) 10_456 14_456 ?
S2 Gd1 Gd2' 43.778(14) 10_556 14_456 ?
S2 Gd1 Gd2' 88.93(2) 1_455 14_456 ?
S2 Gd1 Gd2' 88.93(2) . 14_456 ?
Gd1 Gd1 Gd2' 90.0 1_655 14_456 ?
Gd1 Gd1 Gd2' 90.0 1_455 14_456 ?
Gd2' Gd1 Gd2' 73.192(14) 5_455 14_456 ?
S1 Mn2 S3 91.04(3) . 5_545 ?
S1 Mn2 S3 91.04(3) . 5_445 ?
S3 Mn2 S3 89.95(3) 5_545 5_445 ?
S1 Mn2 S2 94.49(3) . 5_445 ?
S3 Mn2 S2 174.44(3) 5_545 5_445 ?
S3 Mn2 S2 90.56(2) 5_445 5_445 ?
S1 Mn2 S2 94.49(3) . 5_545 ?
S3 Mn2 S2 90.56(2) 5_545 5_545 ?
S3 Mn2 S2 174.44(3) 5_445 5_545 ?
S2 Mn2 S2 88.41(3) 5_445 5_545 ?
S1 Mn2 S4 179.67(3) . 5_545 ?
S3 Mn2 S4 88.73(2) 5_545 5_545 ?
S3 Mn2 S4 88.73(2) 5_445 5_545 ?
S2 Mn2 S4 85.75(2) 5_445 5_545 ?
S2 Mn2 S4 85.75(2) 5_545 5_545 ?
S2 Mn3 S3 179.87(4) 9_666 . ?
S2 Mn3 S3 89.89(3) 9_666 13_666 ?
S3 Mn3 S3 90.02(3) . 13_666 ?
S2 Mn3 S3 89.89(3) 9_666 13_566 ?
S3 Mn3 S3 90.02(3) . 13_566 ?
S3 Mn3 S3 91.45(3) 13_666 13_566 ?
S2 Mn3 S4 89.58(2) 9_666 . ?
S3 Mn3 S4 90.51(2) . . ?
S3 Mn3 S4 178.85(2) 13_666 . ?
S3 Mn3 S4 89.567(17) 13_566 . ?
S2 Mn3 S4 89.58(2) 9_666 1_655 ?
S3 Mn3 S4 90.51(2) . 1_655 ?
S3 Mn3 S4 89.567(17) 13_666 1_655 ?
S3 Mn3 S4 178.85(2) 13_566 1_655 ?
S4 Mn3 S4 89.407(17) . 1_655 ?
Mn2 S1 Gd2' 128.2 . 10_556 ?
Mn2 S1 Mn2 128.18(5) . 10_556 ?
Gd2' S1 Mn2 0.0 10_556 10_556 ?
Mn2 S1 Gd1 108.406(13) . 1_655 ?
Gd2' S1 Gd1 108.405(13) 10_556 1_655 ?
Mn2 S1 Gd1 108.405(13) 10_556 1_655 ?
Mn2 S1 Gd1 108.406(13) . . ?
Gd2' S1 Gd1 108.406(13) 10_556 . ?
Mn2 S1 Gd1 108.406(13) 10_556 . ?
Gd1 S1 Gd1 87.46(4) 1_655 . ?
Gd3' S2 Mn3 0.0 9_666 9_666 ?
Gd3' S2 Gd2' 93.87(3) 9_666 5 ?
Mn3 S2 Gd2' 93.87(3) 9_666 5 ?
Gd3' S2 Mn2 93.87(3) 9_666 5 ?
Mn3 S2 Mn2 93.87(3) 9_666 5 ?
Gd2' S2 Mn2 0.0 5 5 ?
Gd3' S2 Mn2 93.87(3) 9_666 5_455 ?
Mn3 S2 Mn2 93.87(3) 9_666 5_455 ?
Gd2' S2 Mn2 88.4 5 5_455 ?
Mn2 S2 Mn2 88.41(3) 5 5_455 ?
Gd3' S2 Gd2' 93.87(3) 9_666 5_455 ?
Mn3 S2 Gd2' 93.87(3) 9_666 5_455 ?
Gd2' S2 Gd2' 88.41(3) 5 5_455 ?
Mn2 S2 Gd2' 88.41(3) 5 5_455 ?
Mn2 S2 Gd2' 0.000(11) 5_455 5_455 ?
Gd3' S2 Gd1 109.83(3) 9_666 . ?
Mn3 S2 Gd1 109.83(3) 9_666 . ?
Gd2' S2 Gd1 156.30(3) 5 . ?
Mn2 S2 Gd1 156.30(3) 5 . ?
Mn2 S2 Gd1 89.515(12) 5_455 . ?
Gd2' S2 Gd1 89.515(12) 5_455 . ?
Gd3' S2 Gd1 109.83(3) 9_666 1_655 ?
Mn3 S2 Gd1 109.83(3) 9_666 1_655 ?
Gd2' S2 Gd1 89.516(13) 5 1_655 ?
Mn2 S2 Gd1 89.516(13) 5 1_655 ?
Mn2 S2 Gd1 156.30(3) 5_455 1_655 ?
Gd2' S2 Gd1 156.30(3) 5_455 1_655 ?
Gd1 S2 Gd1 83.02(2) . 1_655 ?
Mn3 S3 Gd3' 90.0 . 13_666 ?
Mn3 S3 Mn3 89.98(3) . 13_666 ?
Gd3' S3 Mn3 0.0 13_666 13_666 ?
Mn3 S3 Gd3' 90.0 . 13_566 ?
Gd3' S3 Gd3' 91.45(3) 13_666 13_566 ?
Mn3 S3 Gd3' 91.45(3) 13_666 13_566 ?
Mn3 S3 Mn3 89.98(3) . 13_566 ?
Gd3' S3 Mn3 91.5 13_666 13_566 ?
Mn3 S3 Mn3 91.45(3) 13_666 13_566 ?
Gd3' S3 Mn3 0.0 13_566 13_566 ?
Mn3 S3 Mn2 91.56(3) . 5_455 ?
Gd3' S3 Mn2 178.30(4) 13_666 5_455 ?
Mn3 S3 Mn2 178.30(4) 13_666 5_455 ?
Gd3' S3 Mn2 89.280(13) 13_566 5_455 ?
Mn3 S3 Mn2 89.280(13) 13_566 5_455 ?
Mn3 S3 Gd2' 91.56(3) . 5_455 ?
Gd3' S3 Gd2' 178.30(4) 13_666 5_455 ?
Mn3 S3 Gd2' 178.30(4) 13_666 5_455 ?
Gd3' S3 Gd2' 89.280(13) 13_566 5_455 ?
Mn3 S3 Gd2' 89.280(13) 13_566 5_455 ?
Mn2 S3 Gd2' 0.0 5_455 5_455 ?
Mn3 S3 Gd2' 91.56(3) . 5 ?
Gd3' S3 Gd2' 89.280(13) 13_666 5 ?
Mn3 S3 Gd2' 89.280(13) 13_666 5 ?
Gd3' S3 Gd2' 178.30(4) 13_566 5 ?
Mn3 S3 Gd2' 178.30(4) 13_566 5 ?
Mn2 S3 Gd2' 89.95(3) 5_455 5 ?
Gd2' S3 Gd2' 89.95(3) 5_455 5 ?
Mn3 S3 Mn2 91.56(3) . 5 ?
Gd3' S3 Mn2 89.280(13) 13_666 5 ?
Mn3 S3 Mn2 89.280(13) 13_666 5 ?
Gd3' S3 Mn2 178.30(4) 13_566 5 ?
Mn3 S3 Mn2 178.30(4) 13_566 5 ?
Mn2 S3 Mn2 89.95(3) 5_455 5 ?
Gd2' S3 Mn2 89.9 5_455 5 ?
Gd2' S3 Mn2 0.0 5 5 ?
Gd3' S4 Mn3 0.0 9_566 9_566 ?
Gd3' S4 Gd3' 89.409(18) 9_566 9_666 ?
Mn3 S4 Gd3' 89.409(18) 9_566 9_666 ?
Gd3' S4 Gd3' 90.591(18) 9_566 1_455 ?
Mn3 S4 Gd3' 90.591(18) 9_566 1_455 ?
Gd3' S4 Gd3' 180.00(2) 9_666 1_455 ?
Gd3' S4 Mn3 89.4 9_566 9_666 ?
Mn3 S4 Mn3 89.409(18) 9_566 9_666 ?
Gd3' S4 Mn3 0.0 9_666 9_666 ?
Gd3' S4 Mn3 180.0 1_455 9_666 ?
Gd3' S4 Mn3 90.6 9_566 1_455 ?
Mn3 S4 Mn3 90.591(18) 9_566 1_455 ?
Gd3' S4 Mn3 180.0 9_666 1_455 ?
Gd3' S4 Mn3 0.0 1_455 1_455 ?
Mn3 S4 Mn3 180.00(2) 9_666 1_455 ?
Gd3' S4 Mn3 180.0 9_566 . ?
Mn3 S4 Mn3 180.0 9_566 . ?
Gd3' S4 Mn3 90.6 9_666 . ?
Gd3' S4 Mn3 89.4 1_455 . ?
Mn3 S4 Mn3 90.592(18) 9_666 . ?
Mn3 S4 Mn3 89.408(18) 1_455 . ?
Gd3' S4 Mn2 90.796(13) 9_566 5_455 ?
Mn3 S4 Mn2 90.796(13) 9_566 5_455 ?
Gd3' S4 Mn2 90.796(13) 9_666 5_455 ?
Gd3' S4 Mn2 89.204(13) 1_455 5_455 ?
Mn3 S4 Mn2 90.796(13) 9_666 5_455 ?
Mn3 S4 Mn2 89.204(13) 1_455 5_455 ?
Mn3 S4 Mn2 89.204(13) . 5_455 ?
Gd3' S4 Gd2' 90.796(13) 9_566 5_455 ?
Mn3 S4 Gd2' 90.796(13) 9_566 5_455 ?
Gd3' S4 Gd2' 90.796(13) 9_666 5_455 ?
Gd3' S4 Gd2' 89.204(13) 1_455 5_455 ?
Mn3 S4 Gd2' 90.796(13) 9_666 5_455 ?
Mn3 S4 Gd2' 89.204(13) 1_455 5_455 ?
Mn3 S4 Gd2' 89.204(13) . 5_455 ?
Mn2 S4 Gd2' 0.000(5) 5_455 5_455 ?
Gd3' S4 Mn2 89.204(13) 9_566 13_556 ?
Mn3 S4 Mn2 89.204(13) 9_566 13_556 ?
Gd3' S4 Mn2 89.204(13) 9_666 13_556 ?
Gd3' S4 Mn2 90.796(13) 1_455 13_556 ?
Mn3 S4 Mn2 89.204(13) 9_666 13_556 ?
Mn3 S4 Mn2 90.796(13) 1_455 13_556 ?
Mn3 S4 Mn2 90.796(13) . 13_556 ?
Mn2 S4 Mn2 180.0 5_455 13_556 ?
Gd2' S4 Mn2 180.0 5_455 13_556 ?
Gd3' S4 Gd2' 89.204(13) 9_566 13_556 ?
Mn3 S4 Gd2' 89.204(13) 9_566 13_556 ?
Gd3' S4 Gd2' 89.204(13) 9_666 13_556 ?
Gd3' S4 Gd2' 90.796(13) 1_455 13_556 ?
Mn3 S4 Gd2' 89.204(13) 9_666 13_556 ?
Mn3 S4 Gd2' 90.796(13) 1_455 13_556 ?
Mn3 S4 Gd2' 90.796(13) . 13_556 ?
Mn2 S4 Gd2' 180.0 5_455 13_556 ?
Gd2' S4 Gd2' 180.0 5_455 13_556 ?
Mn2 S4 Gd2' 0.000(11) 13_556 13_556 ?

_refine_diff_density_max         1.175
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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_03
_database_code_depnum_ccdc_archive 'CCDC 1482996'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Gd2Mn4S7
_chemical_formula_sum            'Gd0.5 Mn1 S1.75'
_chemical_formula_weight         189.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   3.7694(6)
_cell_length_b                   12.4664(18)
_cell_length_c                   22.288(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1047.4(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2103
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      28.29

_exptl_crystal_description       column
_exptl_crystal_colour            dark
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.811
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4355
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4028
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         28.287
_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             765
_reflns_number_gt                702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         765
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0297
_refine_ls_wR_factor_gt          0.0291
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Gd1 Gd 0.0000 0.29402(2) 0.7500 0.01436(9) Uani 1 4 d S T P . .
Gd2' Gd 0.0000 0.04263(2) 0.64516(2) 0.01152(11) Uani 0.4222(16) 2 d S T P . .
Mn2 Mn 0.0000 0.04263(2) 0.64516(2) 0.01152(11) Uani 0.5778(16) 2 d S T P . .
Mn3 Mn 0.5000 0.27491(4) 0.57152(2) 0.0131(2) Uani 0.9607(15) 2 d S T P . .
Gd3' Gd 0.5000 0.27491(4) 0.57152(2) 0.0131(2) Uani 0.0393(15) 2 d S T P . .
Mn4 Mn 0.0000 0.5000 0.5000 0.0136(3) Uani 0.929(2) 4 d S T P . .
Gd4' Gd 0.0000 0.5000 0.5000 0.0136(3) Uani 0.071(2) 4 d S T P . .
S1 S 0.5000 0.45253(10) 0.7500 0.0131(3) Uani 1 4 d S T P . .
S2 S 0.5000 0.18884(6) 0.67438(4) 0.01006(17) Uani 1 2 d S T P . .
S3 S 0.0000 0.40867(6) 0.60605(4) 0.01312(19) Uani 1 2 d S T P . .
S4 S 0.0000 0.13747(6) 0.53442(4) 0.01090(18) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 S1 2.7307(9) . ?
Gd1 S1 2.7307(9) 1_455 ?
Gd1 S2 2.8481(7) 1_455 ?
Gd1 S2 2.8481(7) 10_557 ?
Gd1 S2 2.8481(7) 10_457 ?
Gd1 S2 2.8481(7) . ?
Gd1 Gd1 3.7694(6) 1_455 ?
Gd1 Gd1 3.7694(6) 1_655 ?
Gd1 Gd2' 3.9092(5) 10_557 ?
Mn2 S1 2.5927(7) 5_445 ?
Mn2 S3 2.6647(7) 5_445 ?
Mn2 S3 2.6647(7) 5_545 ?
Mn2 S2 2.7016(7) . ?
Mn2 S2 2.7017(7) 1_455 ?
Mn2 S4 2.7367(10) . ?
Mn3 S2 2.5313(11) . ?
Mn3 S4 2.6018(11) 13_556 ?
Mn3 S3 2.6315(7) 1_655 ?
Mn3 S3 2.6315(7) . ?
Mn3 S4 2.6779(7) 1_655 ?
Mn3 S4 2.6779(7) . ?
Mn4 S3 2.6236(10) 9_566 ?
Mn4 S3 2.6237(10) . ?
Mn4 S4 2.6604(6) 13_456 ?
Mn4 S4 2.6604(6) 5 ?
Mn4 S4 2.6604(6) 13_556 ?
Mn4 S4 2.6604(6) 5_455 ?
S1 Gd2' 2.5927(7) 14_557 ?
S1 Mn2 2.5927(7) 14_557 ?
S1 Gd2' 2.5927(7) 5 ?
S1 Mn2 2.5927(7) 5 ?
S1 Gd1 2.7307(9) 1_655 ?
S2 Gd2' 2.7016(7) 1_655 ?
S2 Mn2 2.7016(7) 1_655 ?
S2 Gd1 2.8481(7) 1_655 ?
S3 Gd3' 2.6315(7) 1_455 ?
S3 Mn3 2.6315(7) 1_455 ?
S3 Mn2 2.6647(7) 5 ?
S3 Gd2' 2.6647(7) 5 ?
S3 Mn2 2.6647(7) 5_455 ?
S3 Gd2' 2.6647(7) 5_455 ?
S4 Gd3' 2.6017(11) 13_556 ?
S4 Mn3 2.6017(11) 13_556 ?
S4 Gd4' 2.6604(6) 5_445 ?
S4 Mn4 2.6604(6) 5_445 ?
S4 Gd4' 2.6604(6) 5_545 ?
S4 Mn4 2.6604(6) 5_545 ?
S4 Mn3 2.6780(7) 1_455 ?
S4 Gd3' 2.6780(7) 1_455 ?

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
S1 Gd1 S1 87.29(4) . 1_455 ?
S1 Gd1 S2 142.173(19) . 1_455 ?
S1 Gd1 S2 82.90(2) 1_455 1_455 ?
S1 Gd1 S2 82.90(2) . 10_557 ?
S1 Gd1 S2 142.172(19) 1_455 10_557 ?
S2 Gd1 S2 125.18(3) 1_455 10_557 ?
S1 Gd1 S2 142.173(19) . 10_457 ?
S1 Gd1 S2 82.90(2) 1_455 10_457 ?
S2 Gd1 S2 72.56(3) 1_455 10_457 ?
S2 Gd1 S2 82.87(3) 10_557 10_457 ?
S1 Gd1 S2 82.90(2) . . ?
S1 Gd1 S2 142.173(19) 1_455 . ?
S2 Gd1 S2 82.86(3) 1_455 . ?
S2 Gd1 S2 72.56(3) 10_557 . ?
S2 Gd1 S2 125.18(3) 10_457 . ?
S1 Gd1 Gd1 133.644(18) . 1_455 ?
S1 Gd1 Gd1 46.355(19) 1_455 1_455 ?
S2 Gd1 Gd1 48.568(13) 1_455 1_455 ?
S2 Gd1 Gd1 131.433(13) 10_557 1_455 ?
S2 Gd1 Gd1 48.568(13) 10_457 1_455 ?
S2 Gd1 Gd1 131.432(13) . 1_455 ?
S1 Gd1 Gd1 46.355(18) . 1_655 ?
S1 Gd1 Gd1 133.644(19) 1_455 1_655 ?
S2 Gd1 Gd1 131.433(13) 1_455 1_655 ?
S2 Gd1 Gd1 48.568(13) 10_557 1_655 ?
S2 Gd1 Gd1 131.433(13) 10_457 1_655 ?
S2 Gd1 Gd1 48.568(13) . 1_655 ?
Gd1 Gd1 Gd1 180.0 1_455 1_655 ?
S1 Gd1 Gd2' 125.459(14) . 10_557 ?
S1 Gd1 Gd2' 125.459(14) 1_455 10_557 ?
S2 Gd1 Gd2' 89.12(2) 1_455 10_557 ?
S2 Gd1 Gd2' 43.715(13) 10_557 10_557 ?
S2 Gd1 Gd2' 43.715(13) 10_457 10_557 ?
S2 Gd1 Gd2' 89.12(2) . 10_557 ?
Gd1 Gd1 Gd2' 90.0 1_455 10_557 ?
Gd1 Gd1 Gd2' 90.0 1_655 10_557 ?
S1 Mn2 S3 91.34(3) 5_445 5_445 ?
S1 Mn2 S3 91.34(3) 5_445 5_545 ?
S3 Mn2 S3 90.03(3) 5_445 5_545 ?
S1 Mn2 S2 94.30(3) 5_445 . ?
S3 Mn2 S2 174.33(3) 5_445 . ?
S3 Mn2 S2 90.48(2) 5_545 . ?
S1 Mn2 S2 94.30(3) 5_445 1_455 ?
S3 Mn2 S2 90.48(2) 5_445 1_455 ?
S3 Mn2 S2 174.33(3) 5_545 1_455 ?
S2 Mn2 S2 88.47(3) . 1_455 ?
S1 Mn2 S4 179.93(3) 5_445 . ?
S3 Mn2 S4 88.61(3) 5_445 . ?
S3 Mn2 S4 88.61(3) 5_545 . ?
S2 Mn2 S4 85.76(2) . . ?
S2 Mn2 S4 85.76(2) 1_455 . ?
S2 Mn3 S4 179.74(3) . 13_556 ?
S2 Mn3 S3 90.21(3) . 1_655 ?
S4 Mn3 S3 89.97(3) 13_556 1_655 ?
S2 Mn3 S3 90.21(3) . . ?
S4 Mn3 S3 89.97(3) 13_556 . ?
S3 Mn3 S3 91.48(3) 1_655 . ?
S2 Mn3 S4 90.49(3) . 1_655 ?
S4 Mn3 S4 89.33(3) 13_556 1_655 ?
S3 Mn3 S4 89.52(2) 1_655 1_655 ?
S3 Mn3 S4 178.77(3) . 1_655 ?
S2 Mn3 S4 90.49(3) . . ?
S4 Mn3 S4 89.33(3) 13_556 . ?
S3 Mn3 S4 178.77(3) 1_655 . ?
S3 Mn3 S4 89.52(2) . . ?
S4 Mn3 S4 89.46(3) 1_655 . ?
S3 Mn4 S3 180.0 9_566 . ?
S3 Mn4 S4 91.13(2) 9_566 13_456 ?
S3 Mn4 S4 88.87(2) . 13_456 ?
S3 Mn4 S4 88.87(2) 9_566 5 ?
S3 Mn4 S4 91.13(2) . 5 ?
S4 Mn4 S4 180.00(4) 13_456 5 ?
S3 Mn4 S4 91.13(2) 9_566 13_556 ?
S3 Mn4 S4 88.87(2) . 13_556 ?
S4 Mn4 S4 90.21(3) 13_456 13_556 ?
S4 Mn4 S4 89.79(3) 5 13_556 ?
S3 Mn4 S4 88.87(2) 9_566 5_455 ?
S3 Mn4 S4 91.13(2) . 5_455 ?
S4 Mn4 S4 89.79(3) 13_456 5_455 ?
S4 Mn4 S4 90.21(3) 5 5_455 ?
S4 Mn4 S4 180.00(4) 13_556 5_455 ?
Gd2' S1 Mn2 0.0 14_557 14_557 ?
Gd2' S1 Gd2' 128.65(5) 14_557 5 ?
Mn2 S1 Gd2' 128.65(5) 14_557 5 ?
Gd2' S1 Mn2 128.7 14_557 5 ?
Mn2 S1 Mn2 128.65(5) 14_557 5 ?
Gd2' S1 Mn2 0.0 5 5 ?
Gd2' S1 Gd1 108.270(13) 14_557 1_655 ?
Mn2 S1 Gd1 108.270(13) 14_557 1_655 ?
Gd2' S1 Gd1 108.270(13) 5 1_655 ?
Mn2 S1 Gd1 108.270(13) 5 1_655 ?
Gd2' S1 Gd1 108.270(13) 14_557 . ?
Mn2 S1 Gd1 108.270(13) 14_557 . ?
Gd2' S1 Gd1 108.270(13) 5 . ?
Mn2 S1 Gd1 108.270(13) 5 . ?
Gd1 S1 Gd1 87.29(4) 1_655 . ?
Mn3 S2 Gd2' 93.87(3) . 1_655 ?
Mn3 S2 Mn2 93.87(3) . 1_655 ?
Gd2' S2 Mn2 0.0 1_655 1_655 ?
Mn3 S2 Mn2 93.87(3) . . ?
Gd2' S2 Mn2 88.5 1_655 . ?
Mn2 S2 Mn2 88.47(3) 1_655 . ?
Mn3 S2 Gd1 109.93(3) . . ?
Gd2' S2 Gd1 156.20(4) 1_655 . ?
Mn2 S2 Gd1 156.20(4) 1_655 . ?
Mn2 S2 Gd1 89.522(14) . . ?
Mn3 S2 Gd1 109.93(3) . 1_655 ?
Gd2' S2 Gd1 89.522(14) 1_655 1_655 ?
Mn2 S2 Gd1 89.522(14) 1_655 1_655 ?
Mn2 S2 Gd1 156.20(4) . 1_655 ?
Gd1 S2 Gd1 82.86(3) . 1_655 ?
Mn4 S3 Gd3' 90.66(3) . 1_455 ?
Mn4 S3 Mn3 90.66(3) . 1_455 ?
Gd3' S3 Mn3 0.0 1_455 1_455 ?
Mn4 S3 Mn3 90.66(3) . . ?
Gd3' S3 Mn3 91.5 1_455 . ?
Mn3 S3 Mn3 91.48(3) 1_455 . ?
Mn4 S3 Mn2 91.30(2) . 5 ?
Gd3' S3 Mn2 177.91(4) 1_455 5 ?
Mn3 S3 Mn2 177.91(4) 1_455 5 ?
Mn3 S3 Mn2 89.212(14) . 5 ?
Mn4 S3 Gd2' 91.30(2) . 5 ?
Gd3' S3 Gd2' 177.91(4) 1_455 5 ?
Mn3 S3 Gd2' 177.91(4) 1_455 5 ?
Mn3 S3 Gd2' 89.212(14) . 5 ?
Mn2 S3 Gd2' 0.000(15) 5 5 ?
Mn4 S3 Mn2 91.30(2) . 5_455 ?
Gd3' S3 Mn2 89.211(14) 1_455 5_455 ?
Mn3 S3 Mn2 89.211(14) 1_455 5_455 ?
Mn3 S3 Mn2 177.91(4) . 5_455 ?
Mn2 S3 Mn2 90.03(3) 5 5_455 ?
Gd2' S3 Mn2 90.0 5 5_455 ?
Mn4 S3 Gd2' 91.30(2) . 5_455 ?
Gd3' S3 Gd2' 89.211(14) 1_455 5_455 ?
Mn3 S3 Gd2' 89.211(14) 1_455 5_455 ?
Mn3 S3 Gd2' 177.91(4) . 5_455 ?
Mn2 S3 Gd2' 90.03(3) 5 5_455 ?
Gd2' S3 Gd2' 90.03(3) 5 5_455 ?
Mn2 S3 Gd2' 0.000(12) 5_455 5_455 ?
Gd3' S4 Mn3 0.0 13_556 13_556 ?
Gd3' S4 Gd4' 90.50(3) 13_556 5_445 ?
Mn3 S4 Gd4' 90.50(3) 13_556 5_445 ?
Gd3' S4 Mn4 90.50(3) 13_556 5_445 ?
Mn3 S4 Mn4 90.50(3) 13_556 5_445 ?
Gd4' S4 Mn4 0.0 5_445 5_445 ?
Gd3' S4 Gd4' 90.50(3) 13_556 5_545 ?
Mn3 S4 Gd4' 90.50(3) 13_556 5_545 ?
Gd4' S4 Gd4' 90.21(3) 5_445 5_545 ?
Mn4 S4 Gd4' 90.21(3) 5_445 5_545 ?
Gd3' S4 Mn4 90.50(3) 13_556 5_545 ?
Mn3 S4 Mn4 90.50(3) 13_556 5_545 ?
Gd4' S4 Mn4 90.2 5_445 5_545 ?
Mn4 S4 Mn4 90.21(3) 5_445 5_545 ?
Gd4' S4 Mn4 0.0 5_545 5_545 ?
Gd3' S4 Mn3 90.7 13_556 . ?
Mn3 S4 Mn3 90.67(3) 13_556 . ?
Gd4' S4 Mn3 178.77(4) 5_445 . ?
Mn4 S4 Mn3 178.77(4) 5_445 . ?
Gd4' S4 Mn3 90.150(14) 5_545 . ?
Mn4 S4 Mn3 90.150(14) 5_545 . ?
Gd3' S4 Mn3 90.7 13_556 1_455 ?
Mn3 S4 Mn3 90.67(3) 13_556 1_455 ?
Gd4' S4 Mn3 90.150(13) 5_445 1_455 ?
Mn4 S4 Mn3 90.150(13) 5_445 1_455 ?
Gd4' S4 Mn3 178.77(4) 5_545 1_455 ?
Mn4 S4 Mn3 178.77(4) 5_545 1_455 ?
Mn3 S4 Mn3 89.46(3) . 1_455 ?
Gd3' S4 Gd3' 90.67(3) 13_556 1_455 ?
Mn3 S4 Gd3' 90.67(3) 13_556 1_455 ?
Gd4' S4 Gd3' 90.150(13) 5_445 1_455 ?
Mn4 S4 Gd3' 90.150(13) 5_445 1_455 ?
Gd4' S4 Gd3' 178.77(4) 5_545 1_455 ?
Mn4 S4 Gd3' 178.77(4) 5_545 1_455 ?
Mn3 S4 Gd3' 89.5 . 1_455 ?
Mn3 S4 Gd3' 0.00(2) 1_455 1_455 ?
Gd3' S4 Mn2 179.23(4) 13_556 . ?
Mn3 S4 Mn2 179.23(4) 13_556 . ?
Gd4' S4 Mn2 88.95(2) 5_445 . ?
Mn4 S4 Mn2 88.95(2) 5_445 . ?
Gd4' S4 Mn2 88.95(2) 5_545 . ?
Mn4 S4 Mn2 88.95(2) 5_545 . ?
Mn3 S4 Mn2 89.88(3) . . ?
Mn3 S4 Mn2 89.88(3) 1_455 . ?
Gd3' S4 Mn2 89.88(3) 1_455 . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.140

