# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1912087'
loop_
_audit_author_name
_audit_author_address
'Dapeng Dong'
;Dalian Nationalities University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-08-15 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         ?
_chemical_formula_sum            'C2 H2 Cd N2 O S3'
_chemical_formula_weight         278.64

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.2918(4)
_cell_length_b                   15.1309(9)
_cell_length_c                   7.2767(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.2113(6)
_cell_angle_gamma                90
_cell_volume                     674.41(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4716
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.54

_exptl_crystal_description       needlike
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4795
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             1184
_reflns_number_gt                1155
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0255P)²+1.0450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0147(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1184
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Cd1 Cd -0.31760(3) 0.39856(2) -0.05092(3) 0.02045(11) Uani 1 1 d . . . . .
S1 S -0.57781(10) 0.26609(4) -0.12225(9) 0.02120(16) Uani 1 1 d . . . . .
S2 S -0.14192(11) 0.17211(4) -0.09239(9) 0.02307(17) Uani 1 1 d . . . . .
S3 S 0.09218(10) 0.02280(4) -0.24604(9) 0.02014(16) Uani 1 1 d . . . . .
O1W O -0.1142(4) 0.39239(15) -0.2798(4) 0.0426(6) Uani 1 1 d . . . . .
N1 N -0.4804(3) 0.13610(15) -0.3451(3) 0.0206(5) Uani 1 1 d . . . . .
N2 N -0.3214(4) 0.07708(15) -0.3737(3) 0.0211(5) Uani 1 1 d . . . . .
C1 C -0.4145(4) 0.18974(16) -0.2013(3) 0.0171(5) Uani 1 1 d . . . . .
C2 C -0.1353(4) 0.08850(16) -0.2527(4) 0.0180(5) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01934(15) 0.01961(15) 0.02245(15) 0.00014(7) 0.00487(9) 0.00211(6)
S1 0.0188(3) 0.0199(3) 0.0257(3) -0.0009(3) 0.0067(3) 0.0007(2)
S2 0.0215(3) 0.0224(3) 0.0219(3) -0.0085(3) -0.0021(3) 0.0034(2)
S3 0.0203(3) 0.0190(3) 0.0209(3) -0.0013(2) 0.0043(2) 0.0017(2)
O1W 0.0439(14) 0.0455(14) 0.0409(13) -0.0012(10) 0.0149(11) 0.0010(10)
N1 0.0170(11) 0.0223(11) 0.0220(11) -0.0032(9) 0.0035(9) -0.0021(9)
N2 0.0190(11) 0.0220(11) 0.0220(11) -0.0062(9) 0.0039(9) -0.0025(9)
C1 0.0174(12) 0.0167(12) 0.0175(12) 0.0022(9) 0.0047(9) -0.0014(10)
C2 0.0226(14) 0.0152(12) 0.0164(12) -0.0007(9) 0.0048(10) -0.0022(10)

_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
Cd1 O1W 2.323(2) . ?
Cd1 N1 2.359(2) 4_666 ?
Cd1 S1 2.5650(7) . ?
Cd1 S3 2.6899(7) 4_566 ?
Cd1 S3 2.7450(7) 2_454 ?
S1 C1 1.729(3) . ?
S2 C2 1.728(2) . ?
S2 C1 1.738(2) . ?
S3 C2 1.734(3) . ?
S3 Cd1 2.6899(7) 4_665 ?
S3 Cd1 2.7450(7) 2_444 ?
N1 C1 1.314(3) . ?
N1 N2 1.392(3) . ?
N1 Cd1 2.359(2) 4_565 ?
N2 C2 1.305(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 N1 83.30(8) . 4_666 ?
O1W Cd1 S1 104.73(6) . . ?
N1 Cd1 S1 113.23(6) 4_666 . ?
O1W Cd1 S3 149.76(6) . 4_566 ?
N1 Cd1 S3 84.46(6) 4_666 4_566 ?
S1 Cd1 S3 105.51(2) . 4_566 ?
O1W Cd1 S3 91.36(6) . 2_454 ?
N1 Cd1 S3 149.09(6) 4_666 2_454 ?
S1 Cd1 S3 97.59(2) . 2_454 ?
S3 Cd1 S3 85.15(2) 4_566 2_454 ?
C1 S1 Cd1 100.90(8) . . ?
C2 S2 C1 88.75(12) . . ?
C2 S3 Cd1 92.97(9) . 4_665 ?
C2 S3 Cd1 87.92(8) . 2_444 ?
Cd1 S3 Cd1 94.85(2) 4_665 2_444 ?
C1 N1 N2 114.1(2) . . ?
C1 N1 Cd1 135.81(17) . 4_565 ?
N2 N1 Cd1 109.60(15) . 4_565 ?
C2 N2 N1 112.3(2) . . ?
N1 C1 S1 125.02(19) . . ?
N1 C1 S2 111.54(18) . . ?
S1 C1 S2 123.40(15) . . ?
N2 C2 S2 113.32(19) . . ?
N2 C2 S3 123.37(19) . . ?
S2 C2 S3 123.23(15) . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.089

_shelx_res_file                  
;

    1.res created by SHELXL-2014/7


TITL 1 in P2(1)/n
CELL 0.71073   6.29180  15.13090   7.27670  90.0000 103.2113  90.0000
ZERR    4.00   0.00040   0.00090   0.00040   0.0000   0.0006   0.0000
LATT  1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N O S CD
UNIT 8 8 8 4 12 4
TEMP 23.000

L.S. 8
ACTA
OMIT 0 50
BOND $H
HTAB
FMAP 2
PLAN 20

WGHT    0.025500    1.045000
EXTI    0.014725
FVAR       0.18351
CD1   6   -0.317601    0.398561   -0.050919    11.00000    0.01934    0.01961 =
         0.02245    0.00014    0.00487    0.00211
S1    5   -0.577815    0.266087   -0.122254    11.00000    0.01877    0.01991 =
         0.02569   -0.00089    0.00665    0.00066
S2    5   -0.141915    0.172110   -0.092392    11.00000    0.02146    0.02241 =
         0.02191   -0.00846   -0.00213    0.00338
S3    5    0.092184    0.022800   -0.246038    11.00000    0.02034    0.01899 =
         0.02090   -0.00128    0.00432    0.00173
O1W   4   -0.114157    0.392391   -0.279807    11.00000    0.04387    0.04549 =
         0.04091   -0.00123    0.01493    0.00098
N1    3   -0.480439    0.136105   -0.345110    11.00000    0.01695    0.02234 =
         0.02196   -0.00323    0.00347   -0.00212
N2    3   -0.321357    0.077078   -0.373659    11.00000    0.01902    0.02199 =
         0.02203   -0.00623    0.00391   -0.00249
C1    1   -0.414533    0.189741   -0.201261    11.00000    0.01743    0.01668 =
         0.01754    0.00218    0.00468   -0.00144
C2    1   -0.135285    0.088504   -0.252690    11.00000    0.02256    0.01525 =
         0.01636   -0.00074    0.00481   -0.00218
HKLF 4

REM  1 in P2(1)/n
REM R1 =  0.0162 for    1155 Fo > 4sig(Fo)  and  0.0166 for all    1184 data
REM     83 parameters refined using      0 restraints

END

WGHT      0.0220      0.7965

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.534,  deepest hole -0.385,  1-sigma level  0.089
Q1    1  -0.1007  0.3319 -0.3610  11.00000  0.05    0.53
Q2    1  -0.1740  0.4311 -0.3909  11.00000  0.05    0.52
Q3    1   0.0090  0.4411 -0.2315  11.00000  0.05    0.46
Q4    1  -0.2670  0.3547  0.0198  11.00000  0.05    0.41
Q5    1  -0.2533  0.4409  0.0135  11.00000  0.05    0.40
Q6    1  -0.1284  0.1265 -0.1861  11.00000  0.05    0.35
Q7    1  -0.4940  0.2251 -0.1838  11.00000  0.05    0.28
Q8    1  -0.3801  0.3533 -0.1334  11.00000  0.05    0.27
Q9    1  -0.4229  0.4542 -0.1351  11.00000  0.05    0.26
Q10   1  -0.4409  0.1737 -0.2875  11.00000  0.05    0.25
Q11   1   0.0029  0.0587 -0.2514  11.00000  0.05    0.24
Q12   1   0.1692  0.0539 -0.1500  11.00000  0.05    0.21
Q13   1   0.1026  0.0521 -0.4191  11.00000  0.05    0.20
Q14   1   0.0035 -0.0250 -0.3297  11.00000  0.05    0.19
Q15   1  -0.2832  0.1968 -0.1699  11.00000  0.05    0.18
Q16   1  -0.2077  0.3442 -0.1829  11.00000  0.05    0.18
Q17   1   0.1522 -0.0002 -0.0969  11.00000  0.05    0.18
Q18   1  -0.3087  0.1741 -0.1499  11.00000  0.05    0.18
Q19   1  -0.5785  0.1417 -0.4108  11.00000  0.05    0.18
Q20   1  -0.2147  0.0954 -0.3216  11.00000  0.05    0.17
;
_shelx_res_checksum              15005
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1912088'
loop_
_audit_author_name
_audit_author_address
'Dapeng Dong'
;Dalian Nationalities University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-08-15 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         ?
_chemical_formula_sum            'C2 Cd N2 S3'
_chemical_formula_weight         260.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.7038(10)
_cell_length_b                   13.7718(13)
_cell_length_c                   7.7097(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.7600(10)
_cell_angle_gamma                90
_cell_volume                     1116.51(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    4.900
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6325
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         27.507
_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             1282
_reflns_number_gt                1221
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0215P)²+1.9702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1282
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0393
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Cd1 Cd 0.81721(2) 0.08563(2) 0.04310(2) 0.02339(7) Uani 1 1 d . . . . .
S1 S 1.17895(5) 0.50133(4) 0.23602(7) 0.02466(12) Uani 1 1 d . . . . .
S2 S 1.07463(5) 0.32745(4) -0.00360(7) 0.02458(12) Uani 1 1 d . . . . .
S3 S 1.04274(5) 0.10926(4) -0.00755(8) 0.02657(12) Uani 1 1 d . . . . .
N1 N 1.20123(17) 0.31473(13) 0.3092(2) 0.0214(3) Uani 1 1 d . . . . .
N2 N 1.16722(17) 0.22075(12) 0.2595(2) 0.0207(3) Uani 1 1 d . . . . .
C1 C 1.15849(19) 0.37967(15) 0.1866(3) 0.0198(4) Uani 1 1 d . . . . .
C2 C 1.09976(18) 0.21489(14) 0.0987(3) 0.0188(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02316(10) 0.02242(10) 0.02379(10) 0.00157(5) 0.00233(6) -0.00392(5)
S1 0.0325(3) 0.0180(2) 0.0255(3) -0.0028(2) 0.0104(2) -0.0038(2)
S2 0.0307(3) 0.0197(2) 0.0203(2) 0.00310(18) -0.0032(2) -0.0038(2)
S3 0.0225(2) 0.0207(3) 0.0363(3) -0.0091(2) 0.0048(2) -0.0017(2)
N1 0.0236(8) 0.0190(8) 0.0205(8) 0.0002(7) 0.0016(7) -0.0020(7)
N2 0.0230(8) 0.0173(8) 0.0210(8) 0.0003(6) 0.0020(7) -0.0013(7)
C1 0.0195(9) 0.0190(9) 0.0212(9) -0.0002(8) 0.0046(7) -0.0027(8)
C2 0.0186(9) 0.0171(9) 0.0208(10) 0.0015(7) 0.0036(7) -0.0009(7)

_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
Cd1 N2 2.3900(17) 2_755 ?
Cd1 N1 2.4164(17) 8_455 ?
Cd1 S3 2.5373(6) . ?
Cd1 S1 2.5636(6) 3_445 ?
Cd1 S1 2.8144(6) 8_455 ?
S1 C1 1.723(2) . ?
S1 Cd1 2.5636(6) 3 ?
S1 Cd1 2.8144(6) 8_556 ?
S2 C1 1.727(2) . ?
S2 C2 1.737(2) . ?
S3 C2 1.724(2) . ?
N1 C1 1.320(3) . ?
N1 N2 1.379(2) . ?
N1 Cd1 2.4164(17) 8_556 ?
N2 C2 1.316(3) . ?
N2 Cd1 2.3899(17) 2_755 ?

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
N2 Cd1 N1 89.88(6) 2_755 8_455 ?
N2 Cd1 S3 92.46(4) 2_755 . ?
N1 Cd1 S3 100.56(4) 8_455 . ?
N2 Cd1 S1 87.84(4) 2_755 3_445 ?
N1 Cd1 S1 114.73(5) 8_455 3_445 ?
S3 Cd1 S1 144.71(2) . 3_445 ?
N2 Cd1 S1 146.11(4) 2_755 8_455 ?
N1 Cd1 S1 59.85(4) 8_455 8_455 ?
S3 Cd1 S1 106.922(18) . 8_455 ?
S1 Cd1 S1 91.461(15) 3_445 8_455 ?
C1 S1 Cd1 112.05(7) . 3 ?
C1 S1 Cd1 78.31(7) . 8_556 ?
Cd1 S1 Cd1 114.26(2) 3 8_556 ?
C1 S2 C2 88.53(10) . . ?
C2 S3 Cd1 107.32(7) . . ?
C1 N1 N2 113.49(17) . . ?
C1 N1 Cd1 102.16(13) . 8_556 ?
N2 N1 Cd1 144.34(13) . 8_556 ?
C2 N2 N1 112.93(16) . . ?
C2 N2 Cd1 120.87(13) . 2_755 ?
N1 N2 Cd1 124.76(13) . 2_755 ?
N1 C1 S1 119.21(16) . . ?
N1 C1 S2 112.45(15) . . ?
S1 C1 S2 128.10(13) . . ?
N2 C2 S3 125.64(15) . . ?
N2 C2 S2 112.59(15) . . ?
S3 C2 S2 121.76(12) . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.085

_shelx_res_file                  
;

    2.res created by SHELXL-2014/7


TITL 2 in C2/c
CELL 0.71073  10.7038  13.7718   7.7097  90.000 100.760  90.000
ZERR   8.00   0.0010   0.0013   0.0007   0.000   0.001   0.000
LATT  7
SYMM -X, Y, 0.5-Z
SFAC C  N S CD
UNIT 16 16 24 8
TEMP 23.000

L.S. 12
BOND
ACTA
FMAP 2
PLAN 20

WGHT    0.021500    1.970200
FVAR       0.09015
CD1   4    0.817207    0.085630    0.043099    11.00000    0.02316    0.02242 =
         0.02379    0.00157    0.00233   -0.00392
S1    3    1.178949    0.501330    0.236024    11.00000    0.03247    0.01799 =
         0.02546   -0.00278    0.01043   -0.00380
S2    3    1.074626    0.327448   -0.003598    11.00000    0.03067    0.01968 =
         0.02032    0.00310   -0.00319   -0.00379
S3    3    1.042739    0.109257   -0.007554    11.00000    0.02247    0.02069 =
         0.03631   -0.00907    0.00482   -0.00172
N1    2    1.201231    0.314726    0.309250    11.00000    0.02362    0.01896 =
         0.02054    0.00019    0.00155   -0.00196
N2    2    1.167224    0.220753    0.259511    11.00000    0.02304    0.01727 =
         0.02096    0.00030    0.00200   -0.00134
C1    1    1.158487    0.379673    0.186635    11.00000    0.01953    0.01901 =
         0.02122   -0.00016    0.00459   -0.00272
C2    1    1.099758    0.214885    0.098657    11.00000    0.01857    0.01706 =
         0.02083    0.00148    0.00359   -0.00087
HKLF 4

REM  2 in C2/c
REM R1 =  0.0151 for    1221 Fo > 4sig(Fo)  and  0.0163 for all    1282 data
REM     73 parameters refined using      0 restraints

END

WGHT      0.0154      2.0813

REM Highest difference peak  0.730,  deepest hole -0.585,  1-sigma level  0.085
Q1    1   1.1634  0.4456  0.2087  11.00000  0.05    0.73
Q2    1   0.8375  0.0281  0.0527  11.00000  0.05    0.44
Q3    1   1.0675  0.1660  0.0482  11.00000  0.05    0.41
Q4    1   0.8613  0.0414  0.0761  11.00000  0.05    0.37
Q5    1   0.8178  0.1724  0.0461  11.00000  0.05    0.28
Q6    1   1.0169  0.1216 -0.1426  11.00000  0.05    0.24
Q7    1   1.0475  0.0930  0.1072  11.00000  0.05    0.23
Q8    1   1.0000  0.0718  0.2500  10.50000  0.05    0.23
Q9    1   1.0976  0.2623  0.0477  11.00000  0.05    0.23
Q10   1   1.1796  0.4991  0.3433  11.00000  0.05    0.22
Q11   1   1.1378  0.2125  0.1716  11.00000  0.05    0.22
Q12   1   1.2005  0.2647  0.2794  11.00000  0.05    0.22
Q13   1   1.2628  0.4578  0.3344  11.00000  0.05    0.22
Q14   1   0.8401  0.0794  0.1590  11.00000  0.05    0.21
Q15   1   1.1634  0.3510  0.2841  11.00000  0.05    0.21
Q16   1   1.1201  0.1050 -0.2558  11.00000  0.05    0.20
Q17   1   1.2338  0.4890  0.3886  11.00000  0.05    0.20
Q18   1   1.0917  0.0834  0.2055  11.00000  0.05    0.20
Q19   1   1.2894  0.4126  0.2131  11.00000  0.05    0.19
Q20   1   1.1799  0.0707  0.1132  11.00000  0.05    0.18
;
_shelx_res_checksum              83042
