# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1052054'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2015-08-28 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 Nd S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 N6.50 Nd O5 S8'
_chemical_formula_weight         775.66

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'
Nd Nd -0.1943 3.0179 '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                   16.3046(9)
_cell_length_b                   16.3046(9)
_cell_length_c                   6.6306(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1762.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    868
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      17.68

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             780
_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    1.978
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.6932
_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            10075
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.766
_diffrn_reflns_theta_max         26.052
_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                624
_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)+(0.0350P)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     39
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.923
_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
Nd1 Nd 0.7500 0.2500 0.2500 0.0375(2) Uani 1 8 d S TU P . .
S2 S 0.66435(8) 0.16435(8) 0.5756(3) 0.0531(5) Uani 1 2 d S TU P . .
N1 N 0.5384(5) 0.0757(5) 0.4541(11) 0.058(4) Uani 0.5 1 d . U P A -1
C1 C 0.6038(15) 0.1221(14) 0.3963(12) 0.042(6) Uani 0.5 1 d . U P A -1
C2 C 0.4828(6) 0.0367(7) 0.3111(14) 0.067(3) Uani 0.5 1 d . U P A -1
H2A H 0.4997 0.0502 0.1748 0.081 Uiso 0.5 1 calc R U P A -1
H2B H 0.4278 0.0581 0.3309 0.081 Uiso 0.5 1 calc R U P A -1
C3 C 0.4817(6) -0.0547(7) 0.3361(13) 0.062(4) Uani 0.5 1 d . U P A -1
H3A H 0.4405 -0.0781 0.2477 0.074 Uiso 0.5 1 d R U P A -1
H3B H 0.5352 -0.0765 0.3009 0.074 Uiso 0.5 1 d R U P A -1
S1 S 0.622(2) 0.136(2) 0.1484(3) 0.064(6) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 S1 2.866(4) . ?
Nd1 S1 2.866(4) 16_655 ?
Nd1 S1 2.866(4) 15_665 ?
Nd1 S1 2.866(4) 2_655 ?
Nd1 S1 2.866(4) 11_666 ?
Nd1 S1 2.866(4) 5_655 ?
Nd1 S1 2.866(4) 12_656 ?
Nd1 S1 2.866(4) 6 ?
Nd1 S2 2.9260(18) 2_655 ?
Nd1 S2 2.9260(18) 11_666 ?
Nd1 S2 2.9260(18) 12_656 ?
Nd1 S2 2.9260(18) . ?
S2 C1 1.692(9) . ?
N1 C1 1.362(11) . ?
N1 C2 1.458(10) . ?
N1 C3 1.470(10) 9_656 ?
C1 S1 1.688(8) . ?
C2 C3 1.501(13) . ?
S1 S1 0.32(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 Nd1 S1 6.4(19) . 16_655 ?
S1 Nd1 S1 152.0(4) . 15_665 ?
S1 Nd1 S1 152.80(10) 16_655 15_665 ?
S1 Nd1 S1 152.80(10) . 2_655 ?
S1 Nd1 S1 152.0(4) 16_655 2_655 ?
S1 Nd1 S1 6.4(19) 15_665 2_655 ?
S1 Nd1 S1 93.17(2) . 11_666 ?
S1 Nd1 S1 99.4(19) 16_655 11_666 ?
S1 Nd1 S1 87.0(19) 15_665 11_666 ?
S1 Nd1 S1 93.17(2) 2_655 11_666 ?
S1 Nd1 S1 99.4(19) . 5_655 ?
S1 Nd1 S1 93.17(2) 16_655 5_655 ?
S1 Nd1 S1 93.17(2) 15_665 5_655 ?
S1 Nd1 S1 87.0(19) 2_655 5_655 ?
S1 Nd1 S1 152.0(4) 11_666 5_655 ?
S1 Nd1 S1 93.17(2) . 12_656 ?
S1 Nd1 S1 87.0(19) 16_655 12_656 ?
S1 Nd1 S1 99.4(19) 15_665 12_656 ?
S1 Nd1 S1 93.17(2) 2_655 12_656 ?
S1 Nd1 S1 152.80(10) 11_666 12_656 ?
S1 Nd1 S1 6.4(19) 5_655 12_656 ?
S1 Nd1 S1 87.0(19) . 6 ?
S1 Nd1 S1 93.17(2) 16_655 6 ?
S1 Nd1 S1 93.17(2) 15_665 6 ?
S1 Nd1 S1 99.4(19) 2_655 6 ?
S1 Nd1 S1 6.4(19) 11_666 6 ?
S1 Nd1 S1 152.80(10) 5_655 6 ?
S1 Nd1 S1 152.0(4) 12_656 6 ?
S1 Nd1 S2 145.94(10) . 2_655 ?
S1 Nd1 S2 145.94(10) 16_655 2_655 ?
S1 Nd1 S2 61.22(6) 15_665 2_655 ?
S1 Nd1 S2 61.22(6) 2_655 2_655 ?
S1 Nd1 S2 77.8(7) 11_666 2_655 ?
S1 Nd1 S2 77.8(7) 5_655 2_655 ?
S1 Nd1 S2 82.2(7) 12_656 2_655 ?
S1 Nd1 S2 82.2(7) 6 2_655 ?
S1 Nd1 S2 77.8(7) . 11_666 ?
S1 Nd1 S2 82.2(7) 16_655 11_666 ?
S1 Nd1 S2 77.8(7) 15_665 11_666 ?
S1 Nd1 S2 82.2(7) 2_655 11_666 ?
S1 Nd1 S2 61.22(6) 11_666 11_666 ?
S1 Nd1 S2 145.94(10) 5_655 11_666 ?
S1 Nd1 S2 145.94(10) 12_656 11_666 ?
S1 Nd1 S2 61.22(6) 6 11_666 ?
S2 Nd1 S2 122.99(4) 2_655 11_666 ?
S1 Nd1 S2 82.2(7) . 12_656 ?
S1 Nd1 S2 77.8(7) 16_655 12_656 ?
S1 Nd1 S2 82.2(7) 15_665 12_656 ?
S1 Nd1 S2 77.8(7) 2_655 12_656 ?
S1 Nd1 S2 145.94(10) 11_666 12_656 ?
S1 Nd1 S2 61.22(6) 5_655 12_656 ?
S1 Nd1 S2 61.22(6) 12_656 12_656 ?
S1 Nd1 S2 145.94(10) 6 12_656 ?
S2 Nd1 S2 122.99(4) 2_655 12_656 ?
S2 Nd1 S2 84.90(7) 11_666 12_656 ?
S1 Nd1 S2 61.22(6) . . ?
S1 Nd1 S2 61.22(6) 16_655 . ?
S1 Nd1 S2 145.94(10) 15_665 . ?
S1 Nd1 S2 145.94(10) 2_655 . ?
S1 Nd1 S2 82.2(7) 11_666 . ?
S1 Nd1 S2 82.2(7) 5_655 . ?
S1 Nd1 S2 77.8(7) 12_656 . ?
S1 Nd1 S2 77.8(7) 6 . ?
S2 Nd1 S2 84.90(7) 2_655 . ?
S2 Nd1 S2 122.99(4) 11_666 . ?
S2 Nd1 S2 122.99(4) 12_656 . ?
C1 S2 Nd1 87.4(3) . . ?
C1 N1 C2 123.1(8) . . ?
C1 N1 C3 124.8(7) . 9_656 ?
C2 N1 C3 112.0(7) . 9_656 ?
N1 C1 S1 119.5(7) . . ?
N1 C1 S2 119.0(6) . . ?
S1 C1 S2 121.5(7) . . ?
N1 C2 C3 111.6(9) . . ?
S1 S1 C1 92(2) 16_655 . ?
S1 S1 Nd1 86.8(10) 16_655 . ?
C1 S1 Nd1 89.5(3) . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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 1410415'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2015-08-28 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 Nd S8,(H3O),1.5(H2O),2.5(NH2CHO)'
_chemical_formula_sum            'C14.50 H29.50 N6.50 Nd O5 S8'
_chemical_formula_weight         775.66

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'
Nd Nd -0.1943 3.0179 '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                   16.2525(9)
_cell_length_b                   16.2525(9)
_cell_length_c                   6.5933(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1741.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3849
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             780
_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    2.002
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            10273
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         26.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             923
_reflns_number_gt                804
_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)+(0.0225P)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         923
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Nd1 Nd 0.7500 0.2500 0.2500 0.01867(14) Uani 1 8 d S T P . .
S2 S 0.66440(4) 0.16440(4) 0.57867(12) 0.0292(2) Uani 1 2 d S T P . .
N1 N 0.5349(2) 0.0772(2) 0.4559(5) 0.0328(13) Uani 0.5 1 d . . P A -1
C1 C 0.6006(4) 0.1225(4) 0.3998(6) 0.027(2) Uani 0.5 1 d . . P A -1
C2 C 0.4790(4) 0.0373(4) 0.3131(7) 0.0422(15) Uani 0.5 1 d . . P A -1
H2A H 0.4941 0.0530 0.1728 0.051 Uiso 0.5 1 calc R U P A -1
H2B H 0.4220 0.0564 0.3385 0.051 Uiso 0.5 1 calc R U P A -1
C3 C 0.4825(4) -0.0527(4) 0.3338(7) 0.047(3) Uani 0.5 1 d . . P A -1
H3A H 0.4436 -0.0784 0.2444 0.057 Uiso 0.5 1 d R U P A -1
H3B H 0.5378 -0.0718 0.3013 0.057 Uiso 0.5 1 d R U P A -1
S1 S 0.6195(2) 0.1388(2) 0.14812(16) 0.0349(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
Nd1 S1 2.8662(12) 16_655 ?
Nd1 S1 2.8662(12) 2_655 ?
Nd1 S1 2.8662(12) 15_665 ?
Nd1 S1 2.8662(12) 5_655 ?
Nd1 S1 2.8662(12) 11_666 ?
Nd1 S1 2.8662(12) 6 ?
Nd1 S1 2.8662(12) 12_656 ?
Nd1 S1 2.8662(12) . ?
Nd1 S2 2.9269(8) 2_655 ?
Nd1 S2 2.9269(8) 11_666 ?
Nd1 S2 2.9269(8) 12_656 ?
Nd1 S2 2.9269(8) . ?
S2 C1 1.712(4) . ?
N1 C1 1.349(6) . ?
N1 C2 1.461(6) . ?
C1 S1 1.708(4) . ?
C2 C3 1.470(8) . ?
S1 S1 0.445(11) 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 Nd1 S1 151.41(8) 16_655 2_655 ?
S1 Nd1 S1 152.89(4) 16_655 15_665 ?
S1 Nd1 S1 8.9(2) 2_655 15_665 ?
S1 Nd1 S1 93.149(10) 16_655 5_655 ?
S1 Nd1 S1 84.5(2) 2_655 5_655 ?
S1 Nd1 S1 93.149(10) 15_665 5_655 ?
S1 Nd1 S1 101.8(2) 16_655 11_666 ?
S1 Nd1 S1 93.149(10) 2_655 11_666 ?
S1 Nd1 S1 84.5(2) 15_665 11_666 ?
S1 Nd1 S1 151.41(8) 5_655 11_666 ?
S1 Nd1 S1 93.149(10) 16_655 6 ?
S1 Nd1 S1 101.8(2) 2_655 6 ?
S1 Nd1 S1 93.149(10) 15_665 6 ?
S1 Nd1 S1 152.89(4) 5_655 6 ?
S1 Nd1 S1 8.9(2) 11_666 6 ?
S1 Nd1 S1 84.5(2) 16_655 12_656 ?
S1 Nd1 S1 93.149(10) 2_655 12_656 ?
S1 Nd1 S1 101.8(2) 15_665 12_656 ?
S1 Nd1 S1 8.9(2) 5_655 12_656 ?
S1 Nd1 S1 152.89(4) 11_666 12_656 ?
S1 Nd1 S1 151.41(8) 6 12_656 ?
S1 Nd1 S1 8.9(2) 16_655 . ?
S1 Nd1 S1 152.89(4) 2_655 . ?
S1 Nd1 S1 151.41(8) 15_665 . ?
S1 Nd1 S1 101.8(2) 5_655 . ?
S1 Nd1 S1 93.149(10) 11_666 . ?
S1 Nd1 S1 84.5(2) 6 . ?
S1 Nd1 S1 93.149(10) 12_656 . ?
S1 Nd1 S2 145.58(3) 16_655 2_655 ?
S1 Nd1 S2 61.46(3) 2_655 2_655 ?
S1 Nd1 S2 61.46(3) 15_665 2_655 ?
S1 Nd1 S2 76.96(7) 5_655 2_655 ?
S1 Nd1 S2 76.96(7) 11_666 2_655 ?
S1 Nd1 S2 83.03(8) 6 2_655 ?
S1 Nd1 S2 83.03(7) 12_656 2_655 ?
S1 Nd1 S2 145.58(3) . 2_655 ?
S1 Nd1 S2 83.03(7) 16_655 11_666 ?
S1 Nd1 S2 83.03(7) 2_655 11_666 ?
S1 Nd1 S2 76.96(7) 15_665 11_666 ?
S1 Nd1 S2 145.58(3) 5_655 11_666 ?
S1 Nd1 S2 61.46(3) 11_666 11_666 ?
S1 Nd1 S2 61.46(3) 6 11_666 ?
S1 Nd1 S2 145.58(3) 12_656 11_666 ?
S1 Nd1 S2 76.96(7) . 11_666 ?
S2 Nd1 S2 123.243(19) 2_655 11_666 ?
S1 Nd1 S2 76.96(7) 16_655 12_656 ?
S1 Nd1 S2 76.96(7) 2_655 12_656 ?
S1 Nd1 S2 83.03(7) 15_665 12_656 ?
S1 Nd1 S2 61.46(3) 5_655 12_656 ?
S1 Nd1 S2 145.58(3) 11_666 12_656 ?
S1 Nd1 S2 145.58(3) 6 12_656 ?
S1 Nd1 S2 61.46(3) 12_656 12_656 ?
S1 Nd1 S2 83.03(7) . 12_656 ?
S2 Nd1 S2 123.243(19) 2_655 12_656 ?
S2 Nd1 S2 84.47(3) 11_666 12_656 ?
S1 Nd1 S2 61.46(3) 16_655 . ?
S1 Nd1 S2 145.58(3) 2_655 . ?
S1 Nd1 S2 145.58(3) 15_665 . ?
S1 Nd1 S2 83.03(7) 5_655 . ?
S1 Nd1 S2 83.03(7) 11_666 . ?
S1 Nd1 S2 76.96(7) 6 . ?
S1 Nd1 S2 76.96(7) 12_656 . ?
S1 Nd1 S2 61.46(3) . . ?
S2 Nd1 S2 84.47(3) 2_655 . ?
S2 Nd1 S2 123.243(19) 11_666 . ?
S2 Nd1 S2 123.243(19) 12_656 . ?
C1 S2 Nd1 88.10(15) . . ?
C1 N1 C2 123.9(4) . . ?
N1 C1 S1 119.6(3) . . ?
N1 C1 S2 120.5(3) . . ?
S1 C1 S2 119.9(3) . . ?
N1 C2 C3 110.9(5) . . ?
S1 S1 C1 91.0(3) 16_655 . ?
S1 S1 Nd1 85.55(11) 16_655 . ?
C1 S1 Nd1 90.19(15) . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.074



