# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

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

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1503324'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-05-31 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         'C12 H16 N4 Gd S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 Gd N6.50 O5 S8'
_chemical_formula_weight         788.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   16.1903(12)
_cell_length_b                   16.1903(12)
_cell_length_c                   6.6421(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1741.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2147
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.416
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7453
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9214
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         24.862
_diffrn_reflns_theta_full        24.862
_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             803
_reflns_number_gt                637
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0217P)²+0.1068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         803
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_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 0.7500 0.2500 0.2500 0.03168(16) Uani 1 8 d S T P . .
S2 S 0.66609(5) 0.16609(5) 0.5735(2) 0.0475(4) Uani 1 2 d S T P . .
N1 N 0.5389(4) 0.0753(4) 0.4545(8) 0.056(3) Uani 0.5 1 d . . P A -1
C1 C 0.606(5) 0.119(5) 0.3975(9) 0.051(12) Uani 0.5 1 d . . P A -1
C2 C 0.4835(5) 0.0359(5) 0.3103(10) 0.067(3) Uani 0.5 1 d . . P A -1
H2A H 0.5016 0.0485 0.1746 0.080 Uiso 0.5 1 calc R U P A -1
H2B H 0.4282 0.0578 0.3271 0.080 Uiso 0.5 1 calc R U P A -1
C3 C 0.4818(5) -0.0558(5) 0.3384(10) 0.060(4) Uani 0.5 1 d . . P A -1
H3A H 0.4429 -0.0815 0.2490 0.072 Uiso 0.5 1 d R U P A -1
H3B H 0.5389 -0.0727 0.3067 0.072 Uiso 0.5 1 d R U P A -1
S1 S 0.6233(13) 0.1382(12) 0.1489(3) 0.056(4) Uani 0.5 1 d . . 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 2.817(2) . ?
Gd1 S1 2.817(2) 16_655 ?
Gd1 S1 2.817(2) 2_655 ?
Gd1 S1 2.817(2) 15_665 ?
Gd1 S1 2.817(2) 5_655 ?
Gd1 S1 2.817(2) 11_666 ?
Gd1 S1 2.817(2) 6 ?
Gd1 S1 2.817(2) 12_656 ?
Gd1 S2 2.8826(13) 2_655 ?
Gd1 S2 2.8826(13) 11_666 ?
Gd1 S2 2.8826(13) 12_656 ?
Gd1 S2 2.8826(13) . ?
S2 C1 1.700(11) . ?
N1 C1 1.35(2) . ?
N1 C2 1.459(8) . ?
C1 S1 1.703(7) . ?
C2 C3 1.496(10) . ?
C3 N1 1.450(8) 9_656 ?
S1 S1 0.34(6) 16_655 ?

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 7.0(12) . 16_655 ?
S1 Gd1 S1 152.41(7) . 2_655 ?
S1 Gd1 S1 151.5(3) 16_655 2_655 ?
S1 Gd1 S1 151.5(3) . 15_665 ?
S1 Gd1 S1 152.41(7) 16_655 15_665 ?
S1 Gd1 S1 7.0(12) 2_655 15_665 ?
S1 Gd1 S1 100.1(11) . 5_655 ?
S1 Gd1 S1 93.260(16) 16_655 5_655 ?
S1 Gd1 S1 86.5(11) 2_655 5_655 ?
S1 Gd1 S1 93.260(17) 15_665 5_655 ?
S1 Gd1 S1 93.261(16) . 11_666 ?
S1 Gd1 S1 100.1(11) 16_655 11_666 ?
S1 Gd1 S1 93.260(16) 2_655 11_666 ?
S1 Gd1 S1 86.5(11) 15_665 11_666 ?
S1 Gd1 S1 151.5(3) 5_655 11_666 ?
S1 Gd1 S1 86.5(11) . 6 ?
S1 Gd1 S1 93.260(17) 16_655 6 ?
S1 Gd1 S1 100.1(11) 2_655 6 ?
S1 Gd1 S1 93.260(17) 15_665 6 ?
S1 Gd1 S1 152.41(7) 5_655 6 ?
S1 Gd1 S1 7.0(12) 11_666 6 ?
S1 Gd1 S1 93.258(16) . 12_656 ?
S1 Gd1 S1 86.5(11) 16_655 12_656 ?
S1 Gd1 S1 93.260(16) 2_655 12_656 ?
S1 Gd1 S1 100.1(11) 15_665 12_656 ?
S1 Gd1 S1 7.0(12) 5_655 12_656 ?
S1 Gd1 S1 152.41(7) 11_666 12_656 ?
S1 Gd1 S1 151.5(3) 6 12_656 ?
S1 Gd1 S2 145.46(7) . 2_655 ?
S1 Gd1 S2 145.46(7) 16_655 2_655 ?
S1 Gd1 S2 62.08(5) 2_655 2_655 ?
S1 Gd1 S2 62.08(5) 15_665 2_655 ?
S1 Gd1 S2 77.4(4) 5_655 2_655 ?
S1 Gd1 S2 77.4(4) 11_666 2_655 ?
S1 Gd1 S2 82.1(4) 6 2_655 ?
S1 Gd1 S2 82.1(4) 12_656 2_655 ?
S1 Gd1 S2 77.4(4) . 11_666 ?
S1 Gd1 S2 82.1(4) 16_655 11_666 ?
S1 Gd1 S2 82.1(4) 2_655 11_666 ?
S1 Gd1 S2 77.4(4) 15_665 11_666 ?
S1 Gd1 S2 145.46(7) 5_655 11_666 ?
S1 Gd1 S2 62.08(5) 11_666 11_666 ?
S1 Gd1 S2 62.08(5) 6 11_666 ?
S1 Gd1 S2 145.46(7) 12_656 11_666 ?
S2 Gd1 S2 123.77(3) 2_655 11_666 ?
S1 Gd1 S2 82.1(4) . 12_656 ?
S1 Gd1 S2 77.4(4) 16_655 12_656 ?
S1 Gd1 S2 77.4(4) 2_655 12_656 ?
S1 Gd1 S2 82.1(4) 15_665 12_656 ?
S1 Gd1 S2 62.08(5) 5_655 12_656 ?
S1 Gd1 S2 145.46(7) 11_666 12_656 ?
S1 Gd1 S2 145.46(7) 6 12_656 ?
S1 Gd1 S2 62.08(5) 12_656 12_656 ?
S2 Gd1 S2 123.77(3) 2_655 12_656 ?
S2 Gd1 S2 83.59(5) 11_666 12_656 ?
S1 Gd1 S2 62.08(5) . . ?
S1 Gd1 S2 62.08(5) 16_655 . ?
S1 Gd1 S2 145.46(7) 2_655 . ?
S1 Gd1 S2 145.46(7) 15_665 . ?
S1 Gd1 S2 82.1(4) 5_655 . ?
S1 Gd1 S2 82.1(4) 11_666 . ?
S1 Gd1 S2 77.4(4) 6 . ?
S1 Gd1 S2 77.4(4) 12_656 . ?
S2 Gd1 S2 83.59(5) 2_655 . ?
S2 Gd1 S2 123.77(3) 11_666 . ?
S2 Gd1 S2 123.77(3) 12_656 . ?
C1 S2 Gd1 88.2(2) . . ?
C1 N1 C2 122.7(6) . . ?
N1 C1 S2 120.1(9) . . ?
N1 C1 S1 119.8(15) . . ?
S2 C1 S1 119.4(5) . . ?
N1 C2 C3 111.3(6) . . ?
N1 C3 C2 109.8(6) 9_656 . ?
S1 S1 C1 89(4) 16_655 . ?
S1 S1 Gd1 86.5(6) 16_655 . ?
C1 S1 Gd1 90.3(3) . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1503325'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-05-31 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         'C12 H16 N4 Tb S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 N6.50 O5 S8 Tb'
_chemical_formula_weight         790.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   16.120(3)
_cell_length_b                   16.120(3)
_cell_length_c                   6.633(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1723.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1140
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      19.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.568
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_T_max  0.7453
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10015
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.2027
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         26.162
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             917
_reflns_number_gt                615
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0065(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         917
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Tb1 Tb 0.7500 0.2500 0.2500 0.0396(4) Uani 1 8 d S T P . .
S2 S 0.66648(10) 0.16648(10) 0.5727(4) 0.0535(7) Uani 1 2 d S T P . .
N1 N 0.5401(7) 0.0758(7) 0.4533(15) 0.061(5) Uani 0.5 1 d . . P A -1
C1 C 0.6039(12) 0.1236(13) 0.3941(16) 0.040(6) Uani 0.5 1 d . . P A -1
C2 C 0.4840(9) 0.0343(10) 0.3073(19) 0.069(5) Uani 0.5 1 d . . P A -1
H2A H 0.4283 0.0562 0.3222 0.083 Uiso 0.5 1 calc R U P A -1
H2B H 0.5025 0.0459 0.1711 0.083 Uiso 0.5 1 calc R U P A -1
C3 C 0.4827(9) -0.0568(9) 0.3402(19) 0.066(7) Uani 0.5 1 d . . P A -1
H3A H 0.4439 -0.0825 0.2507 0.080 Uiso 0.5 1 d R U P A -1
H3B H 0.5416 -0.0739 0.3107 0.080 Uiso 0.5 1 d R U P A -1
S1 S 0.6221(10) 0.1400(10) 0.1479(5) 0.056(4) Uani 0.5 1 d . . 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
Tb1 S1 2.802(4) 16_655 ?
Tb1 S1 2.802(4) 2_655 ?
Tb1 S1 2.802(4) 15_665 ?
Tb1 S1 2.802(4) 11_666 ?
Tb1 S1 2.802(4) 12_656 ?
Tb1 S1 2.802(4) 5_655 ?
Tb1 S1 2.802(4) 6 ?
Tb1 S1 2.802(4) . ?
Tb1 S2 2.865(2) . ?
Tb1 S2 2.865(2) 2_655 ?
Tb1 S2 2.865(2) 12_656 ?
Tb1 S2 2.865(2) 11_666 ?
S2 C1 1.702(10) . ?
N1 C1 1.344(13) . ?
N1 C2 1.484(15) . ?
C1 S1 1.680(12) . ?
C2 C3 1.484(18) . ?
C3 N1 1.451(15) 9_656 ?
S1 S1 0.41(5) 16_655 ?

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 Tb1 S1 150.8(3) 16_655 2_655 ?
S1 Tb1 S1 152.04(13) 16_655 15_665 ?
S1 Tb1 S1 8.4(9) 2_655 15_665 ?
S1 Tb1 S1 101.5(9) 16_655 11_666 ?
S1 Tb1 S1 93.35(3) 2_655 11_666 ?
S1 Tb1 S1 85.2(9) 15_665 11_666 ?
S1 Tb1 S1 85.2(9) 16_655 12_656 ?
S1 Tb1 S1 93.35(3) 2_655 12_656 ?
S1 Tb1 S1 101.5(9) 15_665 12_656 ?
S1 Tb1 S1 152.04(13) 11_666 12_656 ?
S1 Tb1 S1 93.35(3) 16_655 5_655 ?
S1 Tb1 S1 85.2(9) 2_655 5_655 ?
S1 Tb1 S1 93.35(3) 15_665 5_655 ?
S1 Tb1 S1 150.8(3) 11_666 5_655 ?
S1 Tb1 S1 8.4(9) 12_656 5_655 ?
S1 Tb1 S1 93.35(3) 16_655 6 ?
S1 Tb1 S1 101.5(9) 2_655 6 ?
S1 Tb1 S1 93.35(3) 15_665 6 ?
S1 Tb1 S1 8.4(9) 11_666 6 ?
S1 Tb1 S1 150.8(3) 12_656 6 ?
S1 Tb1 S1 152.04(13) 5_655 6 ?
S1 Tb1 S1 8.4(9) 16_655 . ?
S1 Tb1 S1 152.04(13) 2_655 . ?
S1 Tb1 S1 150.8(3) 15_665 . ?
S1 Tb1 S1 93.35(3) 11_666 . ?
S1 Tb1 S1 93.35(3) 12_656 . ?
S1 Tb1 S1 101.5(9) 5_655 . ?
S1 Tb1 S1 85.2(9) 6 . ?
S1 Tb1 S2 62.45(8) 16_655 . ?
S1 Tb1 S2 145.45(9) 2_655 . ?
S1 Tb1 S2 145.45(9) 15_665 . ?
S1 Tb1 S2 82.4(3) 11_666 . ?
S1 Tb1 S2 76.8(3) 12_656 . ?
S1 Tb1 S2 82.4(3) 5_655 . ?
S1 Tb1 S2 76.8(3) 6 . ?
S1 Tb1 S2 62.45(8) . . ?
S1 Tb1 S2 145.45(9) 16_655 2_655 ?
S1 Tb1 S2 62.45(8) 2_655 2_655 ?
S1 Tb1 S2 62.45(8) 15_665 2_655 ?
S1 Tb1 S2 76.8(3) 11_666 2_655 ?
S1 Tb1 S2 82.4(3) 12_656 2_655 ?
S1 Tb1 S2 76.8(3) 5_655 2_655 ?
S1 Tb1 S2 82.4(3) 6 2_655 ?
S1 Tb1 S2 145.45(9) . 2_655 ?
S2 Tb1 S2 83.30(9) . 2_655 ?
S1 Tb1 S2 76.8(3) 16_655 12_656 ?
S1 Tb1 S2 76.8(3) 2_655 12_656 ?
S1 Tb1 S2 82.4(3) 15_665 12_656 ?
S1 Tb1 S2 145.45(9) 11_666 12_656 ?
S1 Tb1 S2 62.45(8) 12_656 12_656 ?
S1 Tb1 S2 62.45(8) 5_655 12_656 ?
S1 Tb1 S2 145.45(9) 6 12_656 ?
S1 Tb1 S2 82.4(3) . 12_656 ?
S2 Tb1 S2 123.94(6) . 12_656 ?
S2 Tb1 S2 123.94(6) 2_655 12_656 ?
S1 Tb1 S2 82.4(3) 16_655 11_666 ?
S1 Tb1 S2 82.4(3) 2_655 11_666 ?
S1 Tb1 S2 76.8(3) 15_665 11_666 ?
S1 Tb1 S2 62.45(8) 11_666 11_666 ?
S1 Tb1 S2 145.45(9) 12_656 11_666 ?
S1 Tb1 S2 145.45(9) 5_655 11_666 ?
S1 Tb1 S2 62.45(8) 6 11_666 ?
S1 Tb1 S2 76.8(3) . 11_666 ?
S2 Tb1 S2 123.94(6) . 11_666 ?
S2 Tb1 S2 123.94(6) 2_655 11_666 ?
S2 Tb1 S2 83.30(9) 12_656 11_666 ?
C1 S2 Tb1 87.1(4) . . ?
C1 N1 C2 122.3(10) . . ?
N1 C1 S1 120.5(8) . . ?
N1 C1 S2 118.9(8) . . ?
S1 C1 S2 120.6(7) . . ?
C3 C2 N1 111.0(12) . . ?
N1 C3 C2 110.6(12) 9_656 . ?
S1 S1 C1 90.7(13) 16_655 . ?
S1 S1 Tb1 85.8(5) 16_655 . ?
C1 S1 Tb1 89.6(4) . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_a2_sq
_database_code_depnum_ccdc_archive 'CCDC 1503322'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-05-31 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         'C12 H16 N4 Sm S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 N6.50 O5 S8 Sm'
_chemical_formula_weight         781.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   16.2583(8)
_cell_length_b                   16.2583(8)
_cell_length_c                   6.6354(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1754.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      19.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7453
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10239
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         26.069
_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             926
_reflns_number_gt                684
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         926
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
Sm1 Sm 0.7500 0.2500 0.2500 0.03342(16) Uani 1 8 d S T P . .
S2 S 0.66542(6) 0.16542(6) 0.57432(19) 0.0486(4) Uani 1 2 d S T P . .
N1 N 0.5380(4) 0.0757(4) 0.4525(8) 0.056(3) Uani 0.5 1 d . . P A -1
C1 C 0.605(3) 0.121(3) 0.3987(9) 0.047(9) Uani 0.5 1 d . . P A -1
C2 C 0.4841(5) 0.0355(5) 0.3104(10) 0.067(3) Uani 0.5 1 d . . P A -1
H2A H 0.5022 0.0481 0.1745 0.080 Uiso 0.5 1 calc R U P A -1
H2B H 0.4288 0.0571 0.3264 0.080 Uiso 0.5 1 calc R U P A -1
C3 C 0.4822(5) -0.0553(5) 0.3372(9) 0.056(4) Uani 0.5 1 d . . P A -1
H3A H 0.4434 -0.0811 0.2478 0.067 Uiso 0.5 1 d R U P A -1
H3B H 0.5411 -0.0724 0.3077 0.067 Uiso 0.5 1 d R U P A -1
S1 S 0.6213(7) 0.1389(7) 0.1490(2) 0.054(3) Uani 0.5 1 d . . 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
Sm1 S1 2.844(2) . ?
Sm1 S1 2.844(2) 16_655 ?
Sm1 S1 2.844(2) 15_665 ?
Sm1 S1 2.844(2) 2_655 ?
Sm1 S1 2.844(2) 11_666 ?
Sm1 S1 2.844(2) 6 ?
Sm1 S1 2.844(2) 5_655 ?
Sm1 S1 2.844(2) 12_656 ?
Sm1 S2 2.9005(13) 2_655 ?
Sm1 S2 2.9005(13) 12_656 ?
Sm1 S2 2.9005(13) 11_666 ?
Sm1 S2 2.9005(13) . ?
S2 C1 1.691(9) . ?
N1 C1 1.356(14) . ?
N1 C2 1.444(8) . ?
C1 S1 1.705(6) . ?
C2 C3 1.488(9) . ?
C3 N1 1.472(7) 9_656 ?
S1 S1 0.41(3) 16_655 ?

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 Sm1 S1 8.2(6) . 16_655 ?
S1 Sm1 S1 151.50(19) . 15_665 ?
S1 Sm1 S1 152.74(7) 16_655 15_665 ?
S1 Sm1 S1 152.74(7) . 2_655 ?
S1 Sm1 S1 151.50(19) 16_655 2_655 ?
S1 Sm1 S1 8.2(6) 15_665 2_655 ?
S1 Sm1 S1 93.183(15) . 11_666 ?
S1 Sm1 S1 101.2(6) 16_655 11_666 ?
S1 Sm1 S1 85.3(6) 15_665 11_666 ?
S1 Sm1 S1 93.183(15) 2_655 11_666 ?
S1 Sm1 S1 85.3(6) . 6 ?
S1 Sm1 S1 93.183(15) 16_655 6 ?
S1 Sm1 S1 93.183(15) 15_665 6 ?
S1 Sm1 S1 101.2(6) 2_655 6 ?
S1 Sm1 S1 8.2(6) 11_666 6 ?
S1 Sm1 S1 101.2(6) . 5_655 ?
S1 Sm1 S1 93.183(15) 16_655 5_655 ?
S1 Sm1 S1 93.183(15) 15_665 5_655 ?
S1 Sm1 S1 85.3(6) 2_655 5_655 ?
S1 Sm1 S1 151.50(19) 11_666 5_655 ?
S1 Sm1 S1 152.74(7) 6 5_655 ?
S1 Sm1 S1 93.183(15) . 12_656 ?
S1 Sm1 S1 85.3(6) 16_655 12_656 ?
S1 Sm1 S1 101.2(6) 15_665 12_656 ?
S1 Sm1 S1 93.183(15) 2_655 12_656 ?
S1 Sm1 S1 152.74(7) 11_666 12_656 ?
S1 Sm1 S1 151.50(19) 6 12_656 ?
S1 Sm1 S1 8.2(6) 5_655 12_656 ?
S1 Sm1 S2 145.56(5) . 2_655 ?
S1 Sm1 S2 145.56(5) 16_655 2_655 ?
S1 Sm1 S2 61.64(4) 15_665 2_655 ?
S1 Sm1 S2 61.64(4) 2_655 2_655 ?
S1 Sm1 S2 77.1(2) 11_666 2_655 ?
S1 Sm1 S2 82.7(2) 6 2_655 ?
S1 Sm1 S2 77.1(2) 5_655 2_655 ?
S1 Sm1 S2 82.7(2) 12_656 2_655 ?
S1 Sm1 S2 82.7(2) . 12_656 ?
S1 Sm1 S2 77.1(2) 16_655 12_656 ?
S1 Sm1 S2 82.7(2) 15_665 12_656 ?
S1 Sm1 S2 77.1(2) 2_655 12_656 ?
S1 Sm1 S2 145.56(5) 11_666 12_656 ?
S1 Sm1 S2 145.56(5) 6 12_656 ?
S1 Sm1 S2 61.64(4) 5_655 12_656 ?
S1 Sm1 S2 61.64(4) 12_656 12_656 ?
S2 Sm1 S2 123.40(3) 2_655 12_656 ?
S1 Sm1 S2 77.1(2) . 11_666 ?
S1 Sm1 S2 82.7(2) 16_655 11_666 ?
S1 Sm1 S2 77.1(2) 15_665 11_666 ?
S1 Sm1 S2 82.7(2) 2_655 11_666 ?
S1 Sm1 S2 61.64(4) 11_666 11_666 ?
S1 Sm1 S2 61.64(4) 6 11_666 ?
S1 Sm1 S2 145.56(5) 5_655 11_666 ?
S1 Sm1 S2 145.56(5) 12_656 11_666 ?
S2 Sm1 S2 123.40(3) 2_655 11_666 ?
S2 Sm1 S2 84.21(5) 12_656 11_666 ?
S1 Sm1 S2 61.64(4) . . ?
S1 Sm1 S2 61.64(4) 16_655 . ?
S1 Sm1 S2 145.56(5) 15_665 . ?
S1 Sm1 S2 145.56(5) 2_655 . ?
S1 Sm1 S2 82.7(2) 11_666 . ?
S1 Sm1 S2 77.1(2) 6 . ?
S1 Sm1 S2 82.7(2) 5_655 . ?
S1 Sm1 S2 77.1(2) 12_656 . ?
S2 Sm1 S2 84.21(5) 2_655 . ?
S2 Sm1 S2 123.40(3) 12_656 . ?
S2 Sm1 S2 123.40(3) 11_666 . ?
C1 S2 Sm1 88.2(2) . . ?
C1 N1 C2 123.9(5) . . ?
N1 C1 S2 121.2(5) . . ?
N1 C1 S1 118.4(9) . . ?
S2 C1 S1 120.2(5) . . ?
N1 C2 C3 112.5(6) . . ?
N1 C3 C2 110.0(6) 9_656 . ?
S1 S1 C1 89(2) 16_655 . ?
S1 S1 Sm1 85.9(3) 16_655 . ?
C1 S1 Sm1 89.9(3) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1503323'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-05-31 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         'C12 H16 N4 Eu S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 Eu N6.50 O5 S8'
_chemical_formula_weight         783.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   16.1859(7)
_cell_length_b                   16.1859(7)
_cell_length_c                   6.6288(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1736.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2775
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.318
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_T_max  0.7453
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9441
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         26.087
_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             921
_reflns_number_gt                770
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0161P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         921
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0429
_refine_ls_wR_factor_gt          0.0404
_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
Eu1 Eu 0.7500 0.2500 0.2500 0.02025(11) Uani 1 8 d S T P . .
S2 S 0.66590(4) 0.16590(4) 0.57605(13) 0.0307(2) Uani 1 2 d S T P . .
N1 N 0.5363(2) 0.0775(2) 0.4553(5) 0.0336(13) Uani 0.5 1 d . . P A -1
C1 C 0.6016(6) 0.1226(7) 0.4004(6) 0.032(3) Uani 0.5 1 d . . P A -1
C2 C 0.4798(3) 0.0377(3) 0.3133(7) 0.0429(16) Uani 0.5 1 d . . P A -1
H2A H 0.4950 0.0527 0.1766 0.051 Uiso 0.5 1 calc R U P A -1
H2B H 0.4240 0.0571 0.3375 0.051 Uiso 0.5 1 calc R U P A -1
C3 C 0.4824(3) -0.0552(3) 0.3352(7) 0.042(2) Uani 0.5 1 d . . P A -1
H3A H 0.4435 -0.0810 0.2457 0.050 Uiso 0.5 1 d R U P A -1
H3B H 0.5395 -0.0721 0.3034 0.050 Uiso 0.5 1 d R U P A -1
S1 S 0.6204(2) 0.1402(2) 0.14857(17) 0.0337(11) Uani 0.5 1 d . . 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
Eu1 S1 2.8293(12) 16_655 ?
Eu1 S1 2.8293(12) 15_665 ?
Eu1 S1 2.8293(12) 2_655 ?
Eu1 S1 2.8293(12) 11_666 ?
Eu1 S1 2.8293(12) 6 ?
Eu1 S1 2.8293(12) 5_655 ?
Eu1 S1 2.8293(12) 12_656 ?
Eu1 S1 2.8293(12) . ?
Eu1 S2 2.8944(9) . ?
Eu1 S2 2.8944(9) 2_655 ?
Eu1 S2 2.8944(9) 12_656 ?
Eu1 S2 2.8944(9) 11_666 ?
S2 C1 1.712(5) . ?
N1 C1 1.334(6) . ?
N1 C2 1.463(5) . ?
C1 S1 1.721(4) . ?
C2 C3 1.511(6) . ?
C3 N1 1.466(5) 9_656 ?
S1 S1 0.453(10) 16_655 ?

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 Eu1 S1 152.50(5) 16_655 15_665 ?
S1 Eu1 S1 150.95(7) 16_655 2_655 ?
S1 Eu1 S1 9.2(2) 15_665 2_655 ?
S1 Eu1 S1 102.21(19) 16_655 11_666 ?
S1 Eu1 S1 84.34(19) 15_665 11_666 ?
S1 Eu1 S1 93.238(11) 2_655 11_666 ?
S1 Eu1 S1 93.238(11) 16_655 6 ?
S1 Eu1 S1 93.238(11) 15_665 6 ?
S1 Eu1 S1 102.21(19) 2_655 6 ?
S1 Eu1 S1 9.2(2) 11_666 6 ?
S1 Eu1 S1 93.238(11) 16_655 5_655 ?
S1 Eu1 S1 93.238(11) 15_665 5_655 ?
S1 Eu1 S1 84.34(19) 2_655 5_655 ?
S1 Eu1 S1 150.95(7) 11_666 5_655 ?
S1 Eu1 S1 152.50(5) 6 5_655 ?
S1 Eu1 S1 84.34(19) 16_655 12_656 ?
S1 Eu1 S1 102.21(19) 15_665 12_656 ?
S1 Eu1 S1 93.238(11) 2_655 12_656 ?
S1 Eu1 S1 152.50(5) 11_666 12_656 ?
S1 Eu1 S1 150.95(7) 6 12_656 ?
S1 Eu1 S1 9.2(2) 5_655 12_656 ?
S1 Eu1 S1 9.2(2) 16_655 . ?
S1 Eu1 S1 150.95(7) 15_665 . ?
S1 Eu1 S1 152.50(5) 2_655 . ?
S1 Eu1 S1 93.237(11) 11_666 . ?
S1 Eu1 S1 84.34(19) 6 . ?
S1 Eu1 S1 102.21(19) 5_655 . ?
S1 Eu1 S1 93.238(11) 12_656 . ?
S1 Eu1 S2 62.20(3) 16_655 . ?
S1 Eu1 S2 145.22(3) 15_665 . ?
S1 Eu1 S2 145.22(3) 2_655 . ?
S1 Eu1 S2 82.87(7) 11_666 . ?
S1 Eu1 S2 76.66(7) 6 . ?
S1 Eu1 S2 82.87(7) 5_655 . ?
S1 Eu1 S2 76.66(7) 12_656 . ?
S1 Eu1 S2 62.20(3) . . ?
S1 Eu1 S2 145.22(3) 16_655 2_655 ?
S1 Eu1 S2 62.20(3) 15_665 2_655 ?
S1 Eu1 S2 62.20(3) 2_655 2_655 ?
S1 Eu1 S2 76.66(7) 11_666 2_655 ?
S1 Eu1 S2 82.87(7) 6 2_655 ?
S1 Eu1 S2 76.66(7) 5_655 2_655 ?
S1 Eu1 S2 82.87(7) 12_656 2_655 ?
S1 Eu1 S2 145.22(3) . 2_655 ?
S2 Eu1 S2 83.39(3) . 2_655 ?
S1 Eu1 S2 76.66(7) 16_655 12_656 ?
S1 Eu1 S2 82.87(7) 15_665 12_656 ?
S1 Eu1 S2 76.66(7) 2_655 12_656 ?
S1 Eu1 S2 145.22(3) 11_666 12_656 ?
S1 Eu1 S2 145.22(3) 6 12_656 ?
S1 Eu1 S2 62.20(3) 5_655 12_656 ?
S1 Eu1 S2 62.20(3) 12_656 12_656 ?
S1 Eu1 S2 82.87(7) . 12_656 ?
S2 Eu1 S2 123.89(2) . 12_656 ?
S2 Eu1 S2 123.89(2) 2_655 12_656 ?
S1 Eu1 S2 82.87(7) 16_655 11_666 ?
S1 Eu1 S2 76.66(7) 15_665 11_666 ?
S1 Eu1 S2 82.87(7) 2_655 11_666 ?
S1 Eu1 S2 62.20(3) 11_666 11_666 ?
S1 Eu1 S2 62.20(3) 6 11_666 ?
S1 Eu1 S2 145.22(3) 5_655 11_666 ?
S1 Eu1 S2 145.22(3) 12_656 11_666 ?
S1 Eu1 S2 76.66(7) . 11_666 ?
S2 Eu1 S2 123.89(2) . 11_666 ?
S2 Eu1 S2 123.89(2) 2_655 11_666 ?
S2 Eu1 S2 83.39(3) 12_656 11_666 ?
C1 S2 Eu1 88.32(15) . . ?
C1 N1 C2 124.1(4) . . ?
N1 C1 S2 121.3(3) . . ?
N1 C1 S1 119.7(4) . . ?
S2 C1 S1 118.9(3) . . ?
N1 C2 C3 111.1(4) . . ?
N1 C3 C2 109.3(4) 9_656 . ?
S1 S1 C1 90.5(5) 16_655 . ?
S1 S1 Eu1 85.40(10) 16_655 . ?
C1 S1 Eu1 90.30(15) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1503321'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-05-31 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         'C12 H16 N4 Ce S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 Ce N6.50 O5 S8'
_chemical_formula_weight         771.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_H-M_alt        'P 42/n n m'
_space_group_name_Hall           '-P 4ac 2bc'

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

_cell_length_a                   16.4500(8)
_cell_length_b                   16.4500(8)
_cell_length_c                   6.6223(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1792.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2310
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.767
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_T_max  0.7453
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10283
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             939
_reflns_number_gt                729
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         939
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0425
_refine_ls_wR_factor_gt          0.0394
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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
Ce1 Ce 0.7500 0.2500 0.2500 0.03270(12) Uani 1 8 d S T P . .
S2 S 0.66306(3) 0.16306(3) 0.57762(13) 0.0492(2) Uani 1 2 d S T P . .
N1 N 0.5379(3) 0.0745(2) 0.4556(5) 0.059(2) Uani 0.5 1 d . . P A -1
C1 C 0.6001(4) 0.1211(4) 0.3999(6) 0.037(2) Uani 0.5 1 d . . P A -1
C2 C 0.4821(3) 0.0367(3) 0.3098(7) 0.071(2) Uani 0.5 1 d . . P A -1
H2A H 0.4990 0.0501 0.1734 0.086 Uiso 0.5 1 calc R U P A -1
H2B H 0.4276 0.0578 0.3298 0.086 Uiso 0.5 1 calc R U P A -1
C3 C 0.4820(4) -0.0536(4) 0.3371(6) 0.072(4) Uani 0.5 1 d . . P A -1
H3A H 0.4432 -0.0793 0.2476 0.087 Uiso 0.5 1 d R U P A -1
H3B H 0.5391 -0.0704 0.3053 0.087 Uiso 0.5 1 d R U P A -1
S1 S 0.6206(8) 0.1363(7) 0.14875(17) 0.059(3) Uani 0.5 1 d . . 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
Ce1 S1 2.9120(16) 16_655 ?
Ce1 S1 2.9120(16) 15_665 ?
Ce1 S1 2.9120(16) 2_655 ?
Ce1 S1 2.9120(16) 5_655 ?
Ce1 S1 2.9120(16) 11_666 ?
Ce1 S1 2.9120(16) 6 ?
Ce1 S1 2.9120(16) 12_656 ?
Ce1 S1 2.9121(16) . ?
Ce1 S2 2.9662(9) 2_655 ?
Ce1 S2 2.9662(9) 12_656 ?
Ce1 S2 2.9662(9) 11_666 ?
Ce1 S2 2.9662(9) . ?
S2 C1 1.713(4) . ?
N1 C1 1.330(5) . ?
N1 C2 1.470(5) . ?
C1 S1 1.716(4) . ?
C2 C3 1.497(8) . ?
C3 N1 1.453(5) 9_656 ?
S1 S1 0.36(3) 16_655 ?

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 Ce1 S1 153.38(4) 16_655 15_665 ?
S1 Ce1 S1 152.40(18) 16_655 2_655 ?
S1 Ce1 S1 7.2(7) 15_665 2_655 ?
S1 Ce1 S1 93.039(10) 16_655 5_655 ?
S1 Ce1 S1 93.039(10) 15_665 5_655 ?
S1 Ce1 S1 86.1(7) 2_655 5_655 ?
S1 Ce1 S1 100.0(7) 16_655 11_666 ?
S1 Ce1 S1 86.1(7) 15_665 11_666 ?
S1 Ce1 S1 93.039(10) 2_655 11_666 ?
S1 Ce1 S1 152.40(18) 5_655 11_666 ?
S1 Ce1 S1 93.039(10) 16_655 6 ?
S1 Ce1 S1 93.039(10) 15_665 6 ?
S1 Ce1 S1 100.0(7) 2_655 6 ?
S1 Ce1 S1 153.38(4) 5_655 6 ?
S1 Ce1 S1 7.2(7) 11_666 6 ?
S1 Ce1 S1 86.1(7) 16_655 12_656 ?
S1 Ce1 S1 100.0(7) 15_665 12_656 ?
S1 Ce1 S1 93.039(10) 2_655 12_656 ?
S1 Ce1 S1 7.2(7) 5_655 12_656 ?
S1 Ce1 S1 153.38(4) 11_666 12_656 ?
S1 Ce1 S1 152.40(18) 6 12_656 ?
S1 Ce1 S1 7.2(7) 16_655 . ?
S1 Ce1 S1 152.40(18) 15_665 . ?
S1 Ce1 S1 153.38(4) 2_655 . ?
S1 Ce1 S1 100.0(7) 5_655 . ?
S1 Ce1 S1 93.039(10) 11_666 . ?
S1 Ce1 S1 86.1(7) 6 . ?
S1 Ce1 S1 93.039(10) 12_656 . ?
S1 Ce1 S2 146.16(4) 16_655 2_655 ?
S1 Ce1 S2 60.41(3) 15_665 2_655 ?
S1 Ce1 S2 60.41(3) 2_655 2_655 ?
S1 Ce1 S2 77.8(2) 5_655 2_655 ?
S1 Ce1 S2 77.8(2) 11_666 2_655 ?
S1 Ce1 S2 82.8(2) 6 2_655 ?
S1 Ce1 S2 82.8(2) 12_656 2_655 ?
S1 Ce1 S2 146.16(4) . 2_655 ?
S1 Ce1 S2 77.8(2) 16_655 12_656 ?
S1 Ce1 S2 82.8(2) 15_665 12_656 ?
S1 Ce1 S2 77.8(2) 2_655 12_656 ?
S1 Ce1 S2 60.41(3) 5_655 12_656 ?
S1 Ce1 S2 146.16(4) 11_666 12_656 ?
S1 Ce1 S2 146.16(4) 6 12_656 ?
S1 Ce1 S2 60.41(3) 12_656 12_656 ?
S1 Ce1 S2 82.8(2) . 12_656 ?
S2 Ce1 S2 122.34(2) 2_655 12_656 ?
S1 Ce1 S2 82.8(2) 16_655 11_666 ?
S1 Ce1 S2 77.8(2) 15_665 11_666 ?
S1 Ce1 S2 82.8(2) 2_655 11_666 ?
S1 Ce1 S2 146.16(4) 5_655 11_666 ?
S1 Ce1 S2 60.41(3) 11_666 11_666 ?
S1 Ce1 S2 60.41(3) 6 11_666 ?
S1 Ce1 S2 146.16(4) 12_656 11_666 ?
S1 Ce1 S2 77.8(2) . 11_666 ?
S2 Ce1 S2 122.344(19) 2_655 11_666 ?
S2 Ce1 S2 85.99(3) 12_656 11_666 ?
S1 Ce1 S2 60.41(3) 16_655 . ?
S1 Ce1 S2 146.16(4) 15_665 . ?
S1 Ce1 S2 146.16(4) 2_655 . ?
S1 Ce1 S2 82.8(2) 5_655 . ?
S1 Ce1 S2 82.8(2) 11_666 . ?
S1 Ce1 S2 77.8(2) 6 . ?
S1 Ce1 S2 77.8(2) 12_656 . ?
S1 Ce1 S2 60.41(3) . . ?
S2 Ce1 S2 85.98(3) 2_655 . ?
S2 Ce1 S2 122.345(19) 12_656 . ?
S2 Ce1 S2 122.345(19) 11_666 . ?
C1 S2 Ce1 89.05(14) . . ?
C1 N1 C2 122.8(4) . . ?
N1 C1 S2 120.5(3) . . ?
N1 C1 S1 120.3(3) . . ?
S2 C1 S1 119.2(3) . . ?
N1 C2 C3 109.9(5) . . ?
N1 C3 C2 110.5(5) 9_656 . ?
S1 S1 C1 92.1(7) 16_655 . ?
S1 S1 Ce1 86.4(3) 16_655 . ?
C1 S1 Ce1 90.81(13) . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.051



