# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_DEDMA_Cd_298K
_database_code_depnum_ccdc_archive 'CCDC 2265083'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H16 N, C3 Cd N3 S3'
_chemical_formula_sum            'C9 H16 Cd N4 S3'
_chemical_formula_weight         388.84
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.7498(7)
_cell_length_b                   9.0463(8)
_cell_length_c                   16.0214(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1558.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    298.45(10)
_cell_measurement_theta_max      29.2720
_cell_measurement_theta_min      2.2860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             776
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.921
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.45(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  17.00   0.50    0.28    --    4.71-102.00 -23.00   50
  2  ω    -17.00   8.00   0.50    0.28    --    4.71 -99.00  30.00   50
  3  ω    -78.00 -47.00   0.50    0.28    --   -5.49 -26.00  93.00   62
  4  ω    -18.00   7.00   0.50    0.28    --   -5.49 -26.00  93.00   50
  5  ω     -8.00  77.00   0.50    0.28    --    4.71  38.00  60.00  170
  6  ω    -45.00 -20.00   0.50    0.28    --   -5.49 115.00 -27.63   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0659389000
_diffrn_orient_matrix_UB_12      0.0191895000
_diffrn_orient_matrix_UB_13      -0.0220149000
_diffrn_orient_matrix_UB_21      0.0358396000
_diffrn_orient_matrix_UB_22      -0.0391910000
_diffrn_orient_matrix_UB_23      0.0010960000
_diffrn_orient_matrix_UB_31      -0.0226686000
_diffrn_orient_matrix_UB_32      -0.0074805000
_diffrn_orient_matrix_UB_33      -0.0622016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1540
_reflns_number_total             2178
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+6.7409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.2832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C3
 2.2 with sigma of 0.01
 C1-N1
 1.5 with sigma of 0.01
 C1-N1 \\sim C1A-N1
 with sigma of 0.02
3. Rigid bond restraints
 C1, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C1, N1, C5, C1A, C4, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C1 \\sim N1 \\sim C5 \\sim C1A \\sim C4 \\sim C2: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C4) = Uanis(C5) = Uanis(C3) = Uanis(C2)
Uanis(C1) = Uanis(C1A)
Uanis(N1) = Uanis(N3)
Uanis(N1) = Uanis(N2) = Uanis(N3)
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) H5A(0.5) H5B(0.5)
6.a Riding coordinates:
 C4(H4A,H4B,H4C)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.2978(13) 0.9159(6) 0.6012(8) 0.131(3) Uani 0.485(12) 1 d D U P A 1
H1A H 0.299699 0.959582 0.546632 0.196 Uiso 0.485(12) 1 calc R U P A 1
H1B H 0.366278 0.952644 0.633600 0.196 Uiso 0.485(12) 1 calc R U P A 1
H1C H 0.220980 0.941099 0.628338 0.196 Uiso 0.485(12) 1 calc R U P A 1
C2 C 0.5214(12) 0.750000 0.5375(10) 0.138(3) Uani 1 2 d S TU P . .
H2A H 0.544208 0.695235 0.586520 0.207 Uiso 0.5 1 calc R U P B -1
H2B H 0.550558 0.849897 0.542588 0.207 Uiso 0.5 1 calc R U P B -1
H2C H 0.558263 0.704868 0.489279 0.207 Uiso 0.5 1 calc R U P B -1
C3 C 0.3998(10) 0.750000 0.5296(7) 0.138(3) Uani 1 2 d DS TU P A .
H3A H 0.381033 0.664408 0.495405 0.166 Uiso 0.5 1 calc R U P . .
H3B H 0.381033 0.835592 0.495405 0.166 Uiso 0.5 1 calc R U P . .
C4 C 0.0768(11) 0.750000 0.6315(11) 0.138(3) Uani 1 2 d S TU P . .
H4A H 0.003623 0.730220 0.598985 0.207 Uiso 0.5 1 d R U P C -1
H4B H 0.068933 0.844830 0.657875 0.207 Uiso 0.5 1 d R U P C -1
H4C H 0.086153 0.674960 0.673365 0.207 Uiso 0.5 1 d R U P C -1
C5 C 0.1829(11) 0.750000 0.5788(10) 0.138(3) Uani 1 2 d S TU P A .
H5A H 0.170406 0.664704 0.543051 0.166 Uiso 0.5 1 calc R U P . .
H5B H 0.170406 0.835296 0.543052 0.166 Uiso 0.5 1 calc R U P . .
N1 N 0.3077(6) 0.750000 0.5936(5) 0.0776(12) Uani 1 2 d DS TU P . .
C6 C 0.6686(5) 0.4407(7) 0.6868(4) 0.0582(14) Uani 1 1 d . . . . .
C7 C 0.2100(7) 0.250000 0.6305(5) 0.068(3) Uani 1 2 d S T P . .
Cd1 Cd 0.43767(5) 0.250000 0.77689(4) 0.0628(2) Uani 1 2 d S T P . .
N2 N 0.5709(4) 0.4247(10) 0.7115(3) 0.0776(12) Uani 1 1 d . . . . .
N3 N 0.3050(7) 0.250000 0.6666(6) 0.0776(12) Uani 1 2 d S T P . .
S1 S 0.80563(13) 0.4739(3) 0.64720(12) 0.0820(6) Uani 1 1 d . . . . .
S2 S 0.0784(2) 0.250000 0.58325(16) 0.0911(11) Uani 1 2 d S T P . .
C1A C 0.3496(18) 0.811(2) 0.6755(8) 0.131(3) Uani 0.515(12) 1 d D U P A 2
H1AA H 0.342877 0.916351 0.674800 0.196 Uiso 0.515(12) 1 calc R U P A 2
H1AB H 0.434583 0.782862 0.685153 0.196 Uiso 0.515(12) 1 calc R U P A 2
H1AC H 0.298228 0.771362 0.719239 0.196 Uiso 0.515(12) 1 calc R U P A 2


_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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.510(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.313(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 N1 1.425(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9598 . ?
C4 C5 1.420(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N1 1.362(13) . ?
N1 C1A 1.491(13) . ?
N1 C1A 1.491(13) 7_575 ?
C6 N2 1.131(7) . ?
C6 S1 1.632(5) . ?
C7 N3 1.174(11) . ?
C7 S2 1.603(8) . ?
Cd1 N2 2.376(7) 7_565 ?
Cd1 N2 2.376(7) . ?
Cd1 N3 2.271(8) . ?
Cd1 S1 2.756(2) 4_456 ?
Cd1 S1 2.756(2) 6_557 ?
Cd1 S2 2.704(3) 6_657 ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3A 105.2 . . ?
C2 C3 H3B 105.2 . . ?
C2 C3 N1 128.5(12) . . ?
H3A C3 H3B 105.9 . . ?
N1 C3 H3A 105.2 . . ?
N1 C3 H3B 105.2 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 H4C 109.4 . . ?
C4 C5 H5A 103.9 . . ?
C4 C5 H5B 103.9 . . ?
H5A C5 H5B 105.4 . . ?
N1 C5 C4 133.5(14) . . ?
N1 C5 H5A 103.9 . . ?
N1 C5 H5B 103.9 . . ?
C1 N1 C1 167.6(11) . 7_575 ?
C3 N1 C1 96.2(5) . 7_575 ?
C3 N1 C1 96.2(5) . . ?
C3 N1 C1A 115.0(10) . 7_575 ?
C3 N1 C1A 115.0(10) . . ?
C5 N1 C1 86.8(6) . 7_575 ?
C5 N1 C1 86.8(6) . . ?
C5 N1 C3 124.0(10) . . ?
C5 N1 C1A 116.8(11) . . ?
C5 N1 C1A 116.8(11) . 7_575 ?
N2 C6 S1 175.9(7) . . ?
N3 C7 S2 178.6(8) . . ?
N2 Cd1 N2 83.4(4) 7_565 . ?
N2 Cd1 S1 90.92(19) 7_565 4_456 ?
N2 Cd1 S1 90.92(18) . 6_557 ?
N2 Cd1 S1 173.58(17) . 4_456 ?
N2 Cd1 S1 173.58(17) 7_565 6_557 ?
N2 Cd1 S2 91.59(13) . 6_657 ?
N2 Cd1 S2 91.59(13) 7_565 6_657 ?
N3 Cd1 N2 92.1(2) . . ?
N3 Cd1 N2 92.1(2) . 7_565 ?
N3 Cd1 S1 91.13(14) . 6_557 ?
N3 Cd1 S1 91.13(14) . 4_456 ?
N3 Cd1 S2 175.1(2) . 6_657 ?
S1 Cd1 S1 94.58(9) 4_456 6_557 ?
S2 Cd1 S1 85.55(5) 6_657 6_557 ?
S2 Cd1 S1 85.55(5) 6_657 4_456 ?
C6 N2 Cd1 143.0(7) . . ?
C7 N3 Cd1 158.5(7) . . ?
C6 S1 Cd1 99.1(2) . 6_657 ?
C7 S2 Cd1 95.9(3) . 6_557 ?
N1 C1A H1AA 109.5 . . ?
N1 C1A H1AB 109.5 . . ?
N1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 N1 C1 -89.7(6) . . . 7_575 ?
C2 C3 N1 C1 89.7(6) . . . . ?
C2 C3 N1 C5 180.000(3) . . . . ?
C2 C3 N1 C1A 23.9(9) . . . . ?
C2 C3 N1 C1A -23.9(9) . . . 7_575 ?
C4 C5 N1 C1 -84.7(6) . . . . ?
C4 C5 N1 C1 84.7(6) . . . 7_575 ?
C4 C5 N1 C3 180.000(3) . . . . ?
C4 C5 N1 C1A -24.3(9) . . . . ?
C4 C5 N1 C1A 24.3(9) . . . 7_575 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.664

# start Validation Reply Form
_vrf_PLAT242_DEDMA_Cd_298K       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: This alert is generated due to the presence 
of partial disorder in the structure, especially 
the diethyldimethylamine molecule to which the atom belongs.
;
# end Validation Reply Form

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

data_TEA_Cd_293K
_database_code_depnum_ccdc_archive 'CCDC 2265084'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cd2 N6 S6, 2(C8 N)'
_chemical_formula_sum            'C22 Cd2 N8 S6'
_chemical_formula_weight         793.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.8887(5)
_cell_length_b                   16.6064(6)
_cell_length_c                   10.7989(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1773.35(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6050
_cell_measurement_theta_min      2.4220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5433
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.703
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.491
_reflns_number_gt                1786
_reflns_number_total             1880
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0261(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+0.5915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N3-C5 = N3-C9 = N3-C3 = N3-C7
 1.47 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C7 \\sim C3 \\sim N3 \\sim C4 \\sim C3 \\sim C5 \\sim C5 \\sim C9 \\sim C9
\\sim C7 \\sim C6 \\sim C8 \\sim C8: within 4A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 4A
3. Others
 Fixed Sof: C3(0.5) C5(0.5) C9(0.5) C7(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.000000 0.47668(2) 0.52921(4) 0.0499(2) Uani 1 2 d S T P . .
S1 S 0.7913(2) 0.59376(10) 0.15732(14) 0.0674(4) Uani 1 1 d . . . . .
S2 S 1.000000 0.66116(11) 0.8910(2) 0.0740(7) Uani 1 2 d S T P . .
N1 N 0.8458(6) 0.5360(3) 0.3932(5) 0.0645(13) Uani 1 1 d . . . . .
N2 N 1.000000 0.5816(3) 0.6630(6) 0.0575(16) Uani 1 2 d S T P . .
C1 C 0.8241(5) 0.5603(3) 0.2960(4) 0.0453(10) Uani 1 1 d . . . . .
C2 C 1.000000 0.6150(4) 0.7572(6) 0.0496(16) Uani 1 2 d S T P . .
C3 C 0.5792(14) 0.2987(8) 0.3704(13) 0.069(2) Uani 0.5 1 d D U P . .
N3 N 0.500000 0.3471(3) 0.2758(6) 0.0506(12) Uani 1 2 d DS TU P . .
C5 C 0.4175(13) 0.4114(7) 0.3345(13) 0.068(2) Uani 0.5 1 d D U P . .
C6 C 0.500000 0.4702(6) 0.4196(14) 0.080(2) Uani 1 2 d S TU P . .
C4 C 0.500000 0.2593(7) 0.4711(12) 0.085(2) Uani 1 2 d S TU P . .
C8 C 0.3244(9) 0.3300(5) 0.1051(8) 0.0882(19) Uani 1 1 d . U . . .
C9 C 0.5885(12) 0.2909(7) 0.2033(13) 0.066(2) Uani 0.5 1 d D U P . .
C7 C 0.3925(13) 0.3874(7) 0.1979(12) 0.066(2) Uani 0.5 1 d 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
Cd1 S1 2.7460(17) 2_765 ?
Cd1 S1 2.7460(17) 3_565 ?
Cd1 S2 2.733(2) 2_764 ?
Cd1 N1 2.335(6) 4_755 ?
Cd1 N1 2.335(6) . ?
Cd1 N2 2.263(6) . ?
S1 C1 1.630(5) . ?
S2 C2 1.636(7) . ?
N1 C1 1.145(7) . ?
N2 C2 1.158(10) . ?
C3 N3 1.517(10) . ?
C3 C4 1.492(18) . ?
N3 C5 1.486(9) 4_655 ?
N3 C5 1.486(9) . ?
N3 C9 1.500(9) . ?
N3 C9 1.500(9) 4_655 ?
N3 C7 1.513(9) 4_655 ?
N3 C7 1.513(9) . ?
C5 C6 1.570(16) . ?
C8 C9 1.512(16) 4_655 ?
C8 C7 1.539(14) . ?

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 Cd1 S1 97.44(8) 2_765 3_565 ?
S2 Cd1 S1 85.31(4) 2_764 3_565 ?
S2 Cd1 S1 85.31(4) 2_764 2_765 ?
N1 Cd1 S1 170.87(15) 4_755 3_565 ?
N1 Cd1 S1 170.87(15) . 2_765 ?
N1 Cd1 S1 90.33(16) . 3_565 ?
N1 Cd1 S1 90.34(16) 4_755 2_765 ?
N1 Cd1 S2 90.57(14) 4_755 2_764 ?
N1 Cd1 S2 90.57(14) . 2_764 ?
N1 Cd1 N1 81.5(3) 4_755 . ?
N2 Cd1 S1 90.35(11) . 2_765 ?
N2 Cd1 S1 90.35(11) . 3_565 ?
N2 Cd1 S2 173.42(16) . 2_764 ?
N2 Cd1 N1 94.41(18) . 4_755 ?
N2 Cd1 N1 94.41(18) . . ?
C1 S1 Cd1 99.70(18) . 2_764 ?
C2 S2 Cd1 95.2(2) . 2_765 ?
C1 N1 Cd1 148.0(5) . . ?
C2 N2 Cd1 158.3(5) . . ?
N1 C1 S1 179.1(6) . . ?
N2 C2 S2 179.3(6) . . ?
C4 C3 N3 116.9(9) . . ?
C3 N3 C3 62.2(12) . 4_655 ?
C5 N3 C3 112.2(9) . . ?
C5 N3 C3 79.1(8) 4_655 . ?
C5 N3 C3 79.1(8) . 4_655 ?
C5 N3 C3 112.2(9) 4_655 4_655 ?
C5 N3 C5 66.6(11) 4_655 . ?
C5 N3 C9 172.0(10) . . ?
C5 N3 C9 110.5(8) . 4_655 ?
C5 N3 C9 172.0(10) 4_655 4_655 ?
C5 N3 C9 110.5(8) 4_655 . ?
C5 N3 C7 62.2(7) 4_655 4_655 ?
C5 N3 C7 107.8(8) 4_655 . ?
C5 N3 C7 107.8(8) . 4_655 ?
C5 N3 C7 62.2(7) . . ?
C9 N3 C3 108.8(8) . 4_655 ?
C9 N3 C3 73.8(8) 4_655 4_655 ?
C9 N3 C3 108.8(8) 4_655 . ?
C9 N3 C3 73.8(8) . . ?
C9 N3 C9 71.4(11) 4_655 . ?
C9 N3 C7 64.8(7) 4_655 . ?
C9 N3 C7 64.8(7) . 4_655 ?
C9 N3 C7 113.3(8) 4_655 4_655 ?
C9 N3 C7 113.3(8) . . ?
C7 N3 C3 104.2(8) 4_655 . ?
C7 N3 C3 166.4(9) . . ?
C7 N3 C3 166.4(9) 4_655 4_655 ?
C7 N3 C3 104.2(8) . 4_655 ?
C7 N3 C7 89.4(12) . 4_655 ?
N3 C5 C3 51.2(5) . 4_655 ?
N3 C5 C6 114.3(8) . . ?
C6 C5 C3 118.8(10) . 4_655 ?
C5 C6 C5 62.6(9) . 4_655 ?
C3 C4 C3 63.4(10) 4_655 . ?
C9 C8 C7 63.9(6) 4_655 . ?
N3 C9 C8 115.6(9) . 4_655 ?
N3 C7 C8 113.3(8) . . ?
N3 C7 C9 57.2(5) . 4_655 ?
C8 C7 C9 57.2(7) . 4_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N3 C5 C3 -53.7(11) . . . 4_655 ?
C3 N3 C5 C6 108.4(12) 4_655 . . . ?
C3 N3 C5 C6 54.7(14) . . . . ?
C3 N3 C9 C8 -179.5(9) 4_655 . . 4_655 ?
C3 N3 C9 C8 -127.4(12) . . . 4_655 ?
C3 N3 C7 C8 -77(4) . . . . ?
C3 N3 C7 C8 -76.1(12) 4_655 . . . ?
C3 N3 C7 C9 -65(4) . . . 4_655 ?
C3 N3 C7 C9 -64.0(9) 4_655 . . 4_655 ?
C3 C5 C6 C5 69.1(11) 4_655 . . 4_655 ?
N3 C3 C4 C3 6.9(14) . . . 4_655 ?
N3 C5 C6 C5 11.5(14) . . . 4_655 ?
C5 N3 C5 C3 -120.1(7) 4_655 . . 4_655 ?
C5 N3 C5 C6 -11.8(14) 4_655 . . . ?
C5 N3 C9 C8 -56.0(14) 4_655 . . 4_655 ?
C5 N3 C7 C8 -145.3(13) . . . . ?
C5 N3 C7 C8 164.6(9) 4_655 . . . ?
C5 N3 C7 C9 -133.2(11) . . . 4_655 ?
C5 N3 C7 C9 176.6(10) 4_655 . . 4_655 ?
C4 C3 N3 C3 -6.9(14) . . . 4_655 ?
C4 C3 N3 C5 115.6(13) . . . 4_655 ?
C4 C3 N3 C5 56.6(13) . . . . ?
C4 C3 N3 C9 -65.9(13) . . . 4_655 ?
C4 C3 N3 C9 -129.1(13) . . . . ?
C4 C3 N3 C7 -6(4) . . . . ?
C4 C3 N3 C7 172.9(11) . . . 4_655 ?
C9 N3 C5 C3 67.9(9) 4_655 . . 4_655 ?
C9 N3 C5 C6 176.3(10) 4_655 . . . ?
C9 N3 C9 C8 115.7(8) 4_655 . . 4_655 ?
C9 N3 C7 C8 42.1(12) . . . . ?
C9 N3 C7 C8 -12.1(9) 4_655 . . . ?
C9 N3 C7 C9 54.1(10) . . . 4_655 ?
C9 C8 C7 N3 12.1(9) 4_655 . . . ?
C7 N3 C5 C3 -167.9(9) 4_655 . . 4_655 ?
C7 N3 C5 C3 112.7(9) . . . 4_655 ?
C7 N3 C5 C6 -139.0(14) . . . . ?
C7 N3 C5 C6 -59.5(14) 4_655 . . . ?
C7 N3 C9 C8 -12.5(9) 4_655 . . 4_655 ?
C7 N3 C9 C8 65.0(12) . . . 4_655 ?
C7 N3 C7 C8 104.1(9) 4_655 . . . ?
C7 N3 C7 C9 116.2(8) 4_655 . . 4_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DEDMA_Cd_343K
_database_code_depnum_ccdc_archive 'CCDC 2265087'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C3 N0.5), C3 Cd1 N3 S3'
_chemical_formula_sum            'C9 Cd N4 S3'
_chemical_formula_weight         372.71
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.448(2)
_cell_length_b                   9.448(2)
_cell_length_c                   10.894(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     842.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    881
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      15.52
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             356
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1840
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.425
_diffrn_reflns_theta_max         24.425
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      343.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                138
_reflns_number_total             297
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         297
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{S1, N1}
2. Restrained distances
 C3-C2 = N2-C2
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8A
Uanis(S1) = Uanis(N1)
4. Others
 Fixed Sof: C1(0.16667) C2(0.16667) C3(0.16667) N1(0.25) S1(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.355(8) -0.149(9) 0.750000 0.195(8) Uani 0.3333 2 d S TU P . .
C2 C 0.398(3) -0.203(5) 0.849(4) 0.189(6) Uani 0.3333 2 d DS TU P . .
C3 C 0.272(4) -0.272(4) 0.944(4) 0.195(8) Uani 0.3333 2 d DS TU P . .
N2 N 0.333333 -0.333333 0.750000 0.195(6) Uani 1 12 d DS TU P . .
C4 C 0.234(5) 0.117(3) 0.750000 0.192(6) Uani 1 4 d S TU P . .
Cd1 Cd 0.000000 0.000000 0.500000 0.173(3) Uani 1 12 d S TU P . .
N1 N 0.2930(16) 0.1465(8) 0.6306(7) 0.201(4) Uani 0.5 2 d S TU P . .
S1 S 0.2930(16) 0.1465(8) 0.6306(7) 0.201(4) Uani 0.5 2 d S TU 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
C1 C1 0.0(3) 16_557 ?
C1 C2 1.34(5) 11_656 ?
C1 C2 1.34(5) 16_557 ?
C1 C2 1.34(5) 20_655 ?
C1 N2 1.65(7) . ?
C2 C3 1.46(2) . ?
C2 N2 1.51(2) . ?
C4 S1 1.388(17) . ?
C4 S1 1.388(17) 12_556 ?
Cd1 S1 2.787(12) 14_556 ?
Cd1 S1 2.788(12) 15_556 ?
Cd1 S1 2.788(12) 13_556 ?
Cd1 S1 2.787(12) 2 ?
Cd1 S1 2.788(12) 3 ?
Cd1 S1 2.788(12) . ?

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
C1 C1 C2 0(10) 16_557 16_557 ?
C1 C1 C2 0(10) 16_557 11_656 ?
C1 C1 C2 0(10) 16_557 20_655 ?
C1 C1 N2 0(10) 16_557 . ?
C2 C1 C2 107(5) 11_656 20_655 ?
C2 C1 C2 0(5) 16_557 11_656 ?
C2 C1 C2 107(5) 16_557 20_655 ?
C2 C1 N2 60(3) 11_656 . ?
C2 C1 N2 60(3) 20_655 . ?
C2 C1 N2 60(3) 16_557 . ?
C3 C2 N2 103(3) . . ?
C2 C3 C2 78(4) 19 20_655 ?
C2 C3 C2 78(4) . 2_545 ?
C2 C3 C2 78(4) 19 . ?
C2 C3 C2 0.0(16) . 20_655 ?
C2 C3 C2 0(5) 19 2_545 ?
C2 C3 C2 78(4) 2_545 20_655 ?
C1 N2 C1 72(5) 10_556 . ?
C2 N2 C1 49.9(18) 16_557 . ?
C2 N2 C1 125(2) 18_657 10_556 ?
C2 N2 C1 94.4(17) 19 . ?
C2 N2 C1 125(2) 3_655 10_556 ?
C2 N2 C1 94.3(17) 17_547 . ?
C2 N2 C1 49.9(18) . . ?
C2 N2 C1 94.4(17) 20_655 10_556 ?
C2 N2 C1 49.9(18) 17_547 10_556 ?
C2 N2 C1 94.4(17) . 10_556 ?
C2 N2 C1 125(2) 21_545 10_556 ?
C2 N2 C1 49.9(18) 2_545 10_556 ?
C2 N2 C1 49.9(18) 20_655 . ?
C2 N2 C1 49.9(18) 19 10_556 ?
C2 N2 C1 94.4(17) 2_545 . ?
C2 N2 C1 94.4(17) 16_557 10_556 ?
C2 N2 C1 94.4(17) 11_656 10_556 ?
C2 N2 C1 49.9(18) 11_656 . ?
C2 N2 C1 125(2) 18_657 . ?
C2 N2 C1 125(2) 3_655 . ?
C2 N2 C1 125(2) 21_545 . ?
C2 N2 C2 75(3) 20_655 3_655 ?
C2 N2 C2 138.8(16) 2_545 11_656 ?
C2 N2 C2 75(3) . 19 ?
C2 N2 C2 75(3) 20_655 2_545 ?
C2 N2 C2 75(3) 11_656 17_547 ?
C2 N2 C2 75(3) . 2_545 ?
C2 N2 C2 138.8(16) 2_545 16_557 ?
C2 N2 C2 75(3) 19 3_655 ?
C2 N2 C2 138.7(16) . 17_547 ?
C2 N2 C2 138.8(16) 16_557 3_655 ?
C2 N2 C2 90(4) 21_545 18_657 ?
C2 N2 C2 138.8(16) 11_656 3_655 ?
C2 N2 C2 90(4) 20_655 16_557 ?
C2 N2 C2 138.8(16) 17_547 3_655 ?
C2 N2 C2 90(4) 20_655 11_656 ?
C2 N2 C2 75(3) 20_655 21_545 ?
C2 N2 C2 0(4) 16_557 11_656 ?
C2 N2 C2 75(3) . 21_545 ?
C2 N2 C2 90(4) 19 17_547 ?
C2 N2 C2 75(3) 2_545 21_545 ?
C2 N2 C2 90(4) 3_655 18_657 ?
C2 N2 C2 75(3) 19 21_545 ?
C2 N2 C2 0(4) 20_655 . ?
C2 N2 C2 138.8(16) 11_656 21_545 ?
C2 N2 C2 0(3) 2_545 19 ?
C2 N2 C2 138.8(16) 17_547 21_545 ?
C2 N2 C2 90(4) . 16_557 ?
C2 N2 C2 0.0(14) 3_655 21_545 ?
C2 N2 C2 138.8(16) 19 16_557 ?
C2 N2 C2 138.8(16) 20_655 18_657 ?
C2 N2 C2 90(4) . 11_656 ?
C2 N2 C2 138.8(16) . 18_657 ?
C2 N2 C2 138.8(16) 19 11_656 ?
C2 N2 C2 138.7(16) 2_545 18_657 ?
C2 N2 C2 138.7(16) 20_655 17_547 ?
C2 N2 C2 138.7(16) 19 18_657 ?
C2 N2 C2 90(4) 2_545 17_547 ?
C2 N2 C2 75(3) 16_557 18_657 ?
C2 N2 C2 75(3) 16_557 17_547 ?
C2 N2 C2 75(3) 11_656 18_657 ?
C2 N2 C2 75(3) 17_547 18_657 ?
C2 N2 C2 75(3) . 3_655 ?
C2 N2 C2 75(3) 20_655 19 ?
C2 N2 C2 75(3) 2_545 3_655 ?
C2 N2 C2 138.8(16) 16_557 21_545 ?
S1 C4 S1 139(4) 12_556 . ?
S1 Cd1 S1 83.7(3) . 15_556 ?
S1 Cd1 S1 96.3(3) . 3 ?
S1 Cd1 S1 180.0 14_556 2 ?
S1 Cd1 S1 83.7(3) 14_556 3 ?
S1 Cd1 S1 83.7(3) 14_556 . ?
S1 Cd1 S1 180.0 15_556 3 ?
S1 Cd1 S1 96.3(3) 2 . ?
S1 Cd1 S1 96.3(3) 13_556 15_556 ?
S1 Cd1 S1 96.3(3) 14_556 13_556 ?
S1 Cd1 S1 96.3(3) 2 3 ?
S1 Cd1 S1 83.7(3) 2 13_556 ?
S1 Cd1 S1 83.7(3) 13_556 3 ?
S1 Cd1 S1 180.0 . 13_556 ?
S1 Cd1 S1 96.3(3) 14_556 15_556 ?
S1 Cd1 S1 83.7(3) 2 15_556 ?
C4 S1 Cd1 100.2(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 N2 C1 0.0 16_557 . . 10_556 ?
C1 C1 N2 C2 0.0(19) 16_557 . . 20_655 ?
C1 C1 N2 C2 0.00(13) 16_557 . . 17_547 ?
C1 C1 N2 C2 0.0(14) 16_557 . . 21_545 ?
C1 C1 N2 C2 0.0(19) 16_557 . . . ?
C1 C1 N2 C2 0.00(13) 16_557 . . 2_545 ?
C1 C1 N2 C2 0.0(14) 16_557 . . 3_655 ?
C1 C1 N2 C2 0.00(13) 16_557 . . 19 ?
C1 C1 N2 C2 0.0(14) 16_557 . . 18_657 ?
C1 C1 N2 C2 0.0(19) 16_557 . . 16_557 ?
C1 C1 N2 C2 0.0(19) 16_557 . . 11_656 ?
C2 C1 N2 C1 -112(3) 16_557 . . 10_556 ?
C2 C1 N2 C1 -112(3) 11_656 . . 10_556 ?
C2 C1 N2 C1 112(3) 20_655 . . 10_556 ?
C2 C1 N2 C2 136(5) 16_557 . . . ?
C2 C1 N2 C2 128(3) 11_656 . . 21_545 ?
C2 C1 N2 C2 66(4) 20_655 . . 19 ?
C2 C1 N2 C2 0.00(2) 11_656 . . 16_557 ?
C2 C1 N2 C2 9(3) 11_656 . . 18_657 ?
C2 C1 N2 C2 -136(5) 20_655 . . 16_557 ?
C2 C1 N2 C2 -157.2(17) 11_656 . . 2_545 ?
C2 C1 N2 C2 136(5) 11_656 . . . ?
C2 C1 N2 C2 66(4) 20_655 . . 2_545 ?
C2 C1 N2 C2 0.00(2) 16_557 . . 11_656 ?
C2 C1 N2 C2 136(5) 16_557 . . 20_655 ?
C2 C1 N2 C2 0.00(3) 20_655 . . . ?
C2 C1 N2 C2 -9(3) 20_655 . . 3_655 ?
C2 C1 N2 C2 136(5) 11_656 . . 20_655 ?
C2 C1 N2 C2 128(3) 16_557 . . 21_545 ?
C2 C1 N2 C2 -66(4) 16_557 . . 17_547 ?
C2 C1 N2 C2 -9(3) 20_655 . . 21_545 ?
C2 C1 N2 C2 -66(4) 11_656 . . 17_547 ?
C2 C1 N2 C2 9(3) 16_557 . . 18_657 ?
C2 C1 N2 C2 157.2(17) 20_655 . . 17_547 ?
C2 C1 N2 C2 -128(3) 20_655 . . 18_657 ?
C2 C1 N2 C2 -157.2(17) 16_557 . . 2_545 ?
C2 C1 N2 C2 -157.2(17) 16_557 . . 19 ?
C2 C1 N2 C2 128(3) 16_557 . . 3_655 ?
C2 C1 N2 C2 128(3) 11_656 . . 3_655 ?
C2 C1 N2 C2 -136(5) 20_655 . . 11_656 ?
C2 C1 N2 C2 -157.2(17) 11_656 . . 19 ?
C3 C2 N2 C1 48(4) . . . 10_556 ?
C3 C2 N2 C1 111(4) . . . . ?
C3 C2 N2 C2 -77(3) . . . 3_655 ?
C3 C2 N2 C2 142(3) . . . 11_656 ?
C3 C2 N2 C2 142(3) . . . 16_557 ?
C3 C2 N2 C2 0(8) . . . 20_655 ?
C3 C2 N2 C2 75(3) . . . 17_547 ?
C3 C2 N2 C2 -150(4) . . . 18_657 ?
C3 C2 N2 C2 -77(3) . . . 21_545 ?
C3 C2 N2 C2 2(4) . . . 19 ?
C3 C2 N2 C2 2(4) . . . 2_545 ?
N2 C2 C3 C2 -2(4) . . . 19 ?
N2 C2 C3 C2 0(100) . . . 20_655 ?
N2 C2 C3 C2 -2(4) . . . 2_545 ?
S1 C4 S1 Cd1 180.000(5) 12_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_DEDMA_Cd_343K       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to the high collection temperature (343K), 
reflectionsat high resolution can not be collected.
;
_vrf_PLAT020_DEDMA_Cd_343K       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.184 Report
RESPONSE: Due to the high collection temperature (343K), 
reflectionsat high resolution can not be collected.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TEA_Cd_393K
_database_code_depnum_ccdc_archive 'CCDC 2265085'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Cd1 N3 S3, 2(C4 N0.5)'
_chemical_formula_sum            'C11 Cd N4 S3'
_chemical_formula_weight         396.73
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.989(2)
_cell_length_b                   9.989(2)
_cell_length_c                   10.798(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     933.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    977
_cell_measurement_temperature    393.01(10)
_cell_measurement_theta_max      28.7470
_cell_measurement_theta_min      2.3380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.646
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      393.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  79.00   0.50    0.72    --   15.59  73.00 124.00  200
  2  ω    -10.00  15.00   0.50    0.72    --  -16.22 -99.00-120.00   50
  3  ω     49.00  97.00   0.50    0.72    --   15.59 178.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0231774000
_diffrn_orient_matrix_UB_12      -0.0328813000
_diffrn_orient_matrix_UB_13      0.0476621000
_diffrn_orient_matrix_UB_21      -0.0068709000
_diffrn_orient_matrix_UB_22      -0.0580348000
_diffrn_orient_matrix_UB_23      -0.0416049000
_diffrn_orient_matrix_UB_31      0.0784113000
_diffrn_orient_matrix_UB_32      0.0476370000
_diffrn_orient_matrix_UB_33      -0.0177934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                202
_reflns_number_total             497
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         497
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1401
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+8.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{N1, S1}
2. Restrained distances
 C5-C4 = C3-C2
 1.54 with sigma of 0.01
 N2-C2 = N2-C4
 1.47 with sigma of 0.01
 C3_$9-C4_$1
 1.6 with sigma of 0.02
 C4_$1-C4
 1.8 with sigma of 0.02
 C5_$1-C5
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 8A
Uanis(N1) = Uanis(S1)
4. Others
 Fixed Sof: N1(0.25) S1(0.25) C2(0.08333) C3(0.08333) C4(0.25) C5(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C -0.113(3) 0.775(5) 0.250000 0.223(5) Uani 1 4 d S TU P . .
Cd1 Cd 0.000000 1.000000 0.500000 0.192(3) Uani 1 12 d S TU P . .
N1 N -0.1301(8) 0.7398(17) 0.3731(7) 0.234(4) Uani 0.5 2 d S TU P A 1
S1 S -0.1301(8) 0.7398(17) 0.3731(7) 0.234(4) Uani 0.5 2 d S TU P A 2
C2 C -0.666667 0.666667 0.1136(10) 0.224(6) Uani 0.5 6 d DS TU P . .
C3 C -0.6011(15) 0.798(3) 0.018(2) 0.224(6) Uani 0.1667 2 d DS TU P . .
C4 C -0.7983(17) 0.6008(8) 0.1657(9) 0.227(6) Uani 0.5 2 d DS TU P . .
C5 C -0.975(2) 0.5123(10) 0.1659(9) 0.252(9) Uani 0.5 2 d DS TU P . .
N2 N -0.666667 0.666667 0.250000 0.224(5) Uani 1 12 d DS TU 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
C1 N1 1.363(13) . ?
C1 N1 1.363(13) 16_556 ?
C1 S1 1.363(13) . ?
Cd1 N1 2.635(13) 2_675 ?
Cd1 N1 2.635(13) . ?
Cd1 N1 2.635(13) 13_576 ?
Cd1 N1 2.635(13) 14_456 ?
Cd1 N1 2.635(13) 15_666 ?
Cd1 N1 2.635(13) 3_465 ?
Cd1 S1 2.635(13) . ?
C2 C2 0.0000 19 ?
C2 C2 0.0000 2_575 ?
C2 C2 0.0000 20_355 ?
C2 C2 0.0000 21_575 ?
C2 C2 0.0000 3_355 ?
C2 C3 1.538(10) 2_575 ?
C2 C3 1.538(10) 19 ?
C2 C4 1.270(16) 2_575 ?
C2 C4 1.270(16) 19 ?
C2 C4 1.270(16) 20_355 ?
C2 C4 1.270(16) 3_355 ?
C2 N2 1.472(10) . ?
C3 C4 1.60(2) 19 ?
C3 C4 1.60(2) 3_355 ?
C4 C5 1.532(10) . ?
C4 N2 1.458(10) . ?

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
N1 C1 N1 154(4) . 16_556 ?
N1 Cd1 N1 84.6(3) 3_465 14_456 ?
N1 Cd1 N1 95.4(3) . 2_675 ?
N1 Cd1 N1 180.0 15_666 3_465 ?
N1 Cd1 N1 95.4(3) 13_576 14_456 ?
N1 Cd1 N1 84.6(3) 15_666 . ?
N1 Cd1 N1 180.0 14_456 2_675 ?
N1 Cd1 N1 95.4(3) 3_465 . ?
N1 Cd1 N1 84.6(3) . 14_456 ?
N1 Cd1 N1 95.4(3) 15_666 13_576 ?
N1 Cd1 N1 84.6(3) 15_666 2_675 ?
N1 Cd1 N1 84.6(3) 3_465 13_576 ?
N1 Cd1 N1 84.6(3) 13_576 2_675 ?
N1 Cd1 N1 180.0 . 13_576 ?
N1 Cd1 N1 95.4(3) 15_666 14_456 ?
N1 Cd1 N1 95.4(3) 3_465 2_675 ?
S1 Cd1 N1 84.6(3) . 14_456 ?
C1 N1 Cd1 109(2) . . ?
C1 S1 Cd1 109(2) . . ?
C2 C2 C2 0(10) 19 2_575 ?
C2 C2 C2 0(10) 21_575 2_575 ?
C2 C2 C2 0(10) 19 21_575 ?
C2 C2 C2 0(10) 19 20_355 ?
C2 C2 C2 0(10) 19 3_355 ?
C2 C2 C2 0(10) 3_355 20_355 ?
C2 C2 N2 90.0(7) 21_575 . ?
C2 C2 N2 90.0(7) 2_575 . ?
C3 C2 C3 0(3) 19 2_575 ?
C4 C2 C3 129.0(3) 3_355 2_575 ?
C4 C2 C3 129.0(3) 3_355 19 ?
C4 C2 C3 129.0(3) 19 19 ?
C4 C2 C3 129.0(3) 2_575 2_575 ?
C4 C2 C3 129.0(3) 20_355 2_575 ?
C4 C2 C3 129.0(3) 2_575 19 ?
C4 C2 C3 129.0(3) 20_355 19 ?
C4 C2 C3 129.0(3) 19 2_575 ?
C4 C2 C4 101.9(7) 19 20_355 ?
C4 C2 C4 0.0(9) 3_355 19 ?
C4 C2 C4 101.9(7) 3_355 2_575 ?
C4 C2 C4 0.0(11) 2_575 20_355 ?
C4 C2 C4 101.9(7) 3_355 20_355 ?
C4 C2 C4 101.9(7) 19 2_575 ?
C4 C2 N2 63.7(6) 3_355 . ?
C4 C2 N2 63.7(6) 2_575 . ?
C4 C2 N2 63.7(6) 19 . ?
C4 C2 N2 63.7(6) 20_355 . ?
N2 C2 C3 132.4(13) . 2_575 ?
N2 C2 C3 132.4(13) . 19 ?
C2 C3 C2 0.0 20_355 21_575 ?
C2 C3 C2 0.0 19 21_575 ?
C2 C3 C2 0.0 3_355 2_575 ?
C2 C3 C2 0.0 . 21_575 ?
C2 C3 C2 0.0 20_355 2_575 ?
C2 C3 C2 0.0 20_355 19 ?
C2 C3 C2 0.0 19 2_575 ?
C2 C3 C2 0.0 3_355 21_575 ?
C2 C3 C2 0.0 2_575 21_575 ?
C2 C3 C2 0.0 20_355 3_355 ?
C2 C3 C2 0.0 . 2_575 ?
C2 C3 C2 0.0 . 19 ?
C2 C3 C2 0.0 20_355 . ?
C2 C3 C2 0.0 19 3_355 ?
C2 C3 C2 0.0 . 3_355 ?
C2 C3 C4 47.7(8) 20_355 19 ?
C2 C3 C4 47.7(8) 3_355 3_355 ?
C2 C3 C4 47.7(8) 20_355 3_355 ?
C2 C3 C4 47.7(8) . 19 ?
C2 C3 C4 47.7(8) 21_575 3_355 ?
C2 C3 C4 47.7(8) 19 19 ?
C2 C3 C4 47.7(8) 19 3_355 ?
C2 C3 C4 47.7(8) 3_355 19 ?
C2 C3 C4 47.7(8) 2_575 3_355 ?
C2 C3 C4 47.7(8) 2_575 19 ?
C2 C3 C4 47.7(8) 21_575 19 ?
C2 C3 C4 47.7(8) . 3_355 ?
C4 C3 C4 0.0(18) 19 3_355 ?
N2 C4 C5 141.3(10) . . ?
C2 N2 C2 0.000(1) . 21_575 ?
C2 N2 C2 0.000(1) 20_355 21_575 ?
C2 N2 C2 0.000(1) . 20_355 ?
C4 N2 C2 51.4(6) 20_355 20_355 ?
C4 N2 C2 51.4(6) 2_575 20_355 ?
C4 N2 C2 128.6(6) 12_575 20_355 ?
C4 N2 C2 128.6(6) 18_356 21_575 ?
C4 N2 C2 51.4(6) . 20_355 ?
C4 N2 C2 51.4(6) 19 21_575 ?
C4 N2 C2 51.4(6) 3_355 20_355 ?
C4 N2 C2 128.6(6) 16_556 21_575 ?
C4 N2 C2 128.6(6) 18_356 20_355 ?
C4 N2 C2 128.6(6) 17_576 21_575 ?
C4 N2 C2 51.4(6) 19 20_355 ?
C4 N2 C2 51.4(6) 3_355 . ?
C4 N2 C2 128.6(6) 16_556 20_355 ?
C4 N2 C2 128.6(6) 17_576 . ?
C4 N2 C2 128.6(6) 17_576 20_355 ?
C4 N2 C2 51.4(6) 2_575 . ?
C4 N2 C2 51.4(6) 2_575 21_575 ?
C4 N2 C2 51.4(6) 20_355 . ?
C4 N2 C2 128.6(6) 18_356 . ?
C4 N2 C2 51.4(6) . 21_575 ?
C4 N2 C2 51.4(6) . . ?
C4 N2 C2 128.6(6) 12_575 21_575 ?
C4 N2 C2 51.4(6) 19 . ?
C4 N2 C2 51.4(6) 3_355 21_575 ?
C4 N2 C2 128.6(6) 12_575 . ?
C4 N2 C2 128.6(6) 16_556 . ?
C4 N2 C2 51.4(6) 20_355 21_575 ?
C4 N2 C4 85.1(8) 19 20_355 ?
C4 N2 C4 85.1(8) . 20_355 ?
C4 N2 C4 134.0(4) 18_356 2_575 ?
C4 N2 C4 134.0(4) 12_575 20_355 ?
C4 N2 C4 134.0(4) 19 17_576 ?
C4 N2 C4 134.0(4) 16_556 20_355 ?
C4 N2 C4 85.1(8) . 19 ?
C4 N2 C4 85.1(8) 3_355 20_355 ?
C4 N2 C4 85.1(8) 18_356 17_576 ?
C4 N2 C4 77.3(11) 17_576 20_355 ?
C4 N2 C4 85.1(8) 16_556 17_576 ?
C4 N2 C4 0.0(6) 2_575 20_355 ?
C4 N2 C4 85.1(8) 19 2_575 ?
C4 N2 C4 85.1(8) 18_356 12_575 ?
C4 N2 C4 77.3(11) 17_576 2_575 ?
C4 N2 C4 77.3(11) . 12_575 ?
C4 N2 C4 134.0(4) 16_556 3_355 ?
C4 N2 C4 134.0(4) 19 12_575 ?
C4 N2 C4 134.0(4) . 17_576 ?
C4 N2 C4 134.0(4) 18_356 . ?
C4 N2 C4 85.1(8) 12_575 17_576 ?
C4 N2 C4 77.3(11) . 16_556 ?
C4 N2 C4 134.0(4) 3_355 17_576 ?
C4 N2 C4 134.0(4) 19 16_556 ?
C4 N2 C4 85.1(8) . 2_575 ?
C4 N2 C4 0.0(16) 12_575 16_556 ?
C4 N2 C4 77.3(11) 18_356 19 ?
C4 N2 C4 77.3(11) 18_356 3_355 ?
C4 N2 C4 85.1(8) 3_355 2_575 ?
C4 N2 C4 85.1(8) . 3_355 ?
C4 N2 C4 134.0(4) 18_356 20_355 ?
C4 N2 C4 0.0(5) 19 3_355 ?
C4 N2 C4 134.0(4) 12_575 3_355 ?
C4 N2 C4 134.0(4) 12_575 2_575 ?
C4 N2 C4 85.1(8) 18_356 16_556 ?
C4 N2 C4 134.0(4) 16_556 2_575 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N1 Cd1 180.00(4) 16_556 . . . ?
C2 C2 C3 C2 0(100) 20_355 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 20_355 . . 3_355 ?
C2 C2 C3 C2 0.0(8) 19 . . 20_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 3_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 20_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 3_355 . . 20_355 ?
C2 C2 C3 C2 0(100) 2_575 . . 21_575 ?
C2 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C2 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C2 C2 C3 C2 0(100) 21_575 . . 19 ?
C2 C2 C3 C2 0(100) 19 . . 2_575 ?
C2 C2 C3 C2 0.0(8) 3_355 . . 19 ?
C2 C2 C3 C2 0(100) 3_355 . . 2_575 ?
C2 C2 C3 C2 0(100) 2_575 . . 19 ?
C2 C2 C3 C2 0(100) 19 . . 21_575 ?
C2 C2 C3 C2 0.0(8) 20_355 . . 19 ?
C2 C2 C3 C2 0(100) 20_355 . . 21_575 ?
C2 C2 C3 C2 0.0(8) 19 . . 3_355 ?
C2 C2 C3 C2 0(100) 3_355 . . 21_575 ?
C2 C2 C3 C4 0(100) 19 . . 19 ?
C2 C2 C3 C4 0(100) 20_355 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 21_575 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 21_575 . . 19 ?
C2 C2 C3 C4 0(100) 19 . . 3_355 ?
C2 C2 C3 C4 0(100) 3_355 . . 19 ?
C2 C2 C3 C4 0(100) 3_355 . . 3_355 ?
C2 C2 C3 C4 180.0(8) 2_575 . . 19 ?
C2 C2 C3 C4 0(100) 20_355 . . 19 ?
C2 C2 C3 C4 180.0(8) 2_575 . . 3_355 ?
C2 C2 N2 C2 0.0 3_355 . . 21_575 ?
C2 C2 N2 C2 0.0 3_355 . . 20_355 ?
C2 C2 N2 C2 0.0 19 . . 21_575 ?
C2 C2 N2 C2 0.0 20_355 . . 21_575 ?
C2 C2 N2 C2 0.0 2_575 . . 20_355 ?
C2 C2 N2 C2 0.0 19 . . 20_355 ?
C2 C2 N2 C2 0.0 21_575 . . 20_355 ?
C2 C2 N2 C2 0.0 2_575 . . 21_575 ?
C2 C2 N2 C4 0(100) 20_355 . . . ?
C2 C2 N2 C4 60(100) 21_575 . . 20_355 ?
C2 C2 N2 C4 60(100) 2_575 . . 17_576 ?
C2 C2 N2 C4 0(100) 19 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . . ?
C2 C2 N2 C4 180(100) 21_575 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . 2_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 19 ?
C2 C2 N2 C4 0(100) 3_355 . . 18_356 ?
C2 C2 N2 C4 180(100) 2_575 . . 19 ?
C2 C2 N2 C4 60(100) 21_575 . . 17_576 ?
C2 C2 N2 C4 0(100) 20_355 . . 19 ?
C2 C2 N2 C4 0(100) 19 . . 2_575 ?
C2 C2 N2 C4 0(100) 19 . . 12_575 ?
C2 C2 N2 C4 0(100) 20_355 . . 2_575 ?
C2 C2 N2 C4 -60(100) 21_575 . . 12_575 ?
C2 C2 N2 C4 60(100) 2_575 . . 20_355 ?
C2 C2 N2 C4 0(100) 3_355 . . 12_575 ?
C2 C2 N2 C4 0(100) 19 . . . ?
C2 C2 N2 C4 -60(100) 2_575 . . 12_575 ?
C2 C2 N2 C4 0(100) 19 . . 17_576 ?
C2 C2 N2 C4 0(100) 20_355 . . 12_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 17_576 ?
C2 C2 N2 C4 0(100) 19 . . 16_556 ?
C2 C2 N2 C4 0(100) 20_355 . . 17_576 ?
C2 C2 N2 C4 -60(100) 21_575 . . 16_556 ?
C2 C2 N2 C4 60(100) 21_575 . . 2_575 ?
C2 C2 N2 C4 0(100) 3_355 . . 16_556 ?
C2 C2 N2 C4 60(100) 2_575 . . 2_575 ?
C2 C2 N2 C4 -60(100) 2_575 . . 16_556 ?
C2 C2 N2 C4 0(100) 19 . . 20_355 ?
C2 C2 N2 C4 0(100) 20_355 . . 16_556 ?
C2 C2 N2 C4 0(100) 3_355 . . 20_355 ?
C2 C2 N2 C4 0(100) 19 . . 3_355 ?
C2 C2 N2 C4 0(100) 20_355 . . 20_355 ?
C2 C2 N2 C4 180(100) 21_575 . . 3_355 ?
C2 C2 N2 C4 180(100) 2_575 . . 18_356 ?
C2 C2 N2 C4 0(100) 3_355 . . 3_355 ?
C2 C2 N2 C4 -60(100) 21_575 . . . ?
C2 C2 N2 C4 180(100) 2_575 . . 3_355 ?
C2 C2 N2 C4 -60(100) 2_575 . . . ?
C2 C2 N2 C4 0(100) 20_355 . . 3_355 ?
C2 C2 N2 C4 0(100) 19 . . 19 ?
C2 C2 N2 C4 180(100) 21_575 . . 19 ?
C2 C2 N2 C4 0(100) 20_355 . . 18_356 ?
C3 C2 C3 C2 -41(100) 19 . . 21_575 ?
C3 C2 C3 C2 -41(100) 2_575 . . 2_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 19 ?
C3 C2 C3 C2 -41(100) 2_575 . . 21_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C3 C2 C3 C2 0(100) 19 . . 20_355 ?
C3 C2 C3 C2 -41(100) 19 . . 2_575 ?
C3 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C3 C2 C3 C2 0(100) 19 . . 19 ?
C3 C2 C3 C2 0(100) 19 . . 3_355 ?
C3 C2 C3 C4 139.4(7) 2_575 . . 19 ?
C3 C2 C3 C4 139.4(7) 19 . . 19 ?
C3 C2 C3 C4 139.4(7) 19 . . 3_355 ?
C3 C2 C3 C4 139.4(7) 2_575 . . 3_355 ?
C3 C2 N2 C2 60(100) 2_575 . . 21_575 ?
C3 C2 N2 C2 60(100) 19 . . 21_575 ?
C3 C2 N2 C2 0(100) 2_575 . . 20_355 ?
C3 C2 N2 C2 0(100) 19 . . 20_355 ?
C3 C2 N2 C4 120.000(2) 2_575 . . 20_355 ?
C3 C2 N2 C4 0.000(2) 2_575 . . 16_556 ?
C3 C2 N2 C4 -119.999(3) 19 . . 18_356 ?
C3 C2 N2 C4 0.000(2) 19 . . 16_556 ?
C3 C2 N2 C4 120.000(2) 19 . . 2_575 ?
C3 C2 N2 C4 -120.000(2) 2_575 . . 3_355 ?
C3 C2 N2 C4 -120.000(2) 19 . . 3_355 ?
C3 C2 N2 C4 0.000(1) 2_575 . . . ?
C3 C2 N2 C4 120.000(2) 2_575 . . 2_575 ?
C3 C2 N2 C4 0.000(2) 19 . . 12_575 ?
C3 C2 N2 C4 -119.999(3) 2_575 . . 18_356 ?
C3 C2 N2 C4 0.000(2) 2_575 . . 12_575 ?
C3 C2 N2 C4 0.000(1) 19 . . . ?
C3 C2 N2 C4 -120.000(2) 2_575 . . 19 ?
C3 C2 N2 C4 -120.000(2) 19 . . 19 ?
C3 C2 N2 C4 120.001(3) 19 . . 17_576 ?
C3 C2 N2 C4 120.001(3) 2_575 . . 17_576 ?
C3 C2 N2 C4 120.000(2) 19 . . 20_355 ?
C4 C2 C3 C2 92(100) 20_355 . . 21_575 ?
C4 C2 C3 C2 0(100) 20_355 . . 19 ?
C4 C2 C3 C2 0(100) 19 . . 19 ?
C4 C2 C3 C2 0(100) 20_355 . . 3_355 ?
C4 C2 C3 C2 0(100) 20_355 . . 20_355 ?
C4 C2 C3 C2 0(100) 19 . . 3_355 ?
C4 C2 C3 C2 180(100) 19 . . 21_575 ?
C4 C2 C3 C2 180(100) 3_355 . . 2_575 ?
C4 C2 C3 C2 180(100) 3_355 . . 21_575 ?
C4 C2 C3 C2 180(100) 19 . . 2_575 ?
C4 C2 C3 C2 0(100) 3_355 . . 19 ?
C4 C2 C3 C2 92(100) 2_575 . . 2_575 ?
C4 C2 C3 C2 0(100) 2_575 . . 3_355 ?
C4 C2 C3 C2 0(100) 3_355 . . 20_355 ?
C4 C2 C3 C2 0(100) 2_575 . . 19 ?
C4 C2 C3 C2 0(100) 2_575 . . 20_355 ?
C4 C2 C3 C2 0(100) 3_355 . . 3_355 ?
C4 C2 C3 C2 0(100) 19 . . 20_355 ?
C4 C2 C3 C2 92(100) 20_355 . . 2_575 ?
C4 C2 C3 C2 92(100) 2_575 . . 21_575 ?
C4 C2 C3 C4 0.000(10) 3_355 . . 19 ?
C4 C2 C3 C4 -88.2(14) 20_355 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 2_575 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 2_575 . . 19 ?
C4 C2 C3 C4 0.000(10) 19 . . 3_355 ?
C4 C2 C3 C4 -88.2(14) 20_355 . . 19 ?
C4 C2 N2 C2 180(100) 19 . . 21_575 ?
C4 C2 N2 C2 0(100) 20_355 . . 20_355 ?
C4 C2 N2 C2 0(100) 2_575 . . 20_355 ?
C4 C2 N2 C2 0(100) 3_355 . . 20_355 ?
C4 C2 N2 C2 180(100) 3_355 . . 21_575 ?
C4 C2 N2 C2 0(100) 19 . . 20_355 ?
C4 C2 N2 C2 -60(100) 2_575 . . 21_575 ?
C4 C2 N2 C2 -60(100) 20_355 . . 21_575 ?
C4 C2 N2 C4 -119.999(3) 3_355 . . 17_576 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . 12_575 ?
C4 C2 N2 C4 120.001(4) 20_355 . . 18_356 ?
C4 C2 N2 C4 -119.999(3) 19 . . 17_576 ?
C4 C2 N2 C4 120.000(2) 3_355 . . . ?
C4 C2 N2 C4 0.001(3) 2_575 . . 17_576 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . . ?
C4 C2 N2 C4 0.001(3) 20_355 . . 17_576 ?
C4 C2 N2 C4 120.000(2) 2_575 . . 3_355 ?
C4 C2 N2 C4 0.000(2) 3_355 . . 19 ?
C4 C2 N2 C4 0.001(3) 19 . . 18_356 ?
C4 C2 N2 C4 120.000(2) 2_575 . . 19 ?
C4 C2 N2 C4 120.000(2) 19 . . . ?
C4 C2 N2 C4 120.000(2) 20_355 . . 19 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . 12_575 ?
C4 C2 N2 C4 -120.000(2) 20_355 . . 16_556 ?
C4 C2 N2 C4 0.000(2) 19 . . 3_355 ?
C4 C2 N2 C4 120.000(2) 19 . . 16_556 ?
C4 C2 N2 C4 120.000(2) 20_355 . . 3_355 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . 16_556 ?
C4 C2 N2 C4 0.001(3) 3_355 . . 18_356 ?
C4 C2 N2 C4 -120.000(2) 3_355 . . 20_355 ?
C4 C2 N2 C4 120.001(4) 2_575 . . 18_356 ?
C4 C2 N2 C4 -120.000(2) 19 . . 20_355 ?
C4 C2 N2 C4 120.000(2) 3_355 . . 16_556 ?
C4 C2 N2 C4 0.000(2) 2_575 . . 20_355 ?
C4 C2 N2 C4 -120.000(2) 2_575 . . . ?
C4 C2 N2 C4 120.000(2) 3_355 . . 12_575 ?
C4 C2 N2 C4 120.000(2) 19 . . 12_575 ?
C4 C2 N2 C4 -120.000(2) 3_355 . . 2_575 ?
C4 C2 N2 C4 -120.000(2) 19 . . 2_575 ?
C4 C2 N2 C4 0.000(2) 20_355 . . 2_575 ?
C5 C4 N2 C2 180.000(1) . . . . ?
C5 C4 N2 C2 180.000(1) . . . 20_355 ?
C5 C4 N2 C2 180.000(1) . . . 21_575 ?
C5 C4 N2 C4 137.2(4) . . . 2_575 ?
C5 C4 N2 C4 -137.2(4) . . . 3_355 ?
C5 C4 N2 C4 -70.2(2) . . . 18_356 ?
C5 C4 N2 C4 137.2(4) . . . 20_355 ?
C5 C4 N2 C4 70.2(2) . . . 17_576 ?
C5 C4 N2 C4 -137.2(4) . . . 19 ?
C5 C4 N2 C4 0.000(2) . . . 16_556 ?
C5 C4 N2 C4 0.000(2) . . . 12_575 ?
N2 C2 C3 C2 0(100) . . . 20_355 ?
N2 C2 C3 C2 0(100) . . . 19 ?
N2 C2 C3 C2 180(100) . . . 2_575 ?
N2 C2 C3 C2 180(100) . . . 21_575 ?
N2 C2 C3 C2 0(100) . . . 3_355 ?
N2 C2 C3 C4 0.000(2) . . . 19 ?
N2 C2 C3 C4 0.000(2) . . . 3_355 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.515
####################################################################### 
# 
# 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_TEMA_Cd_286K
_database_code_depnum_ccdc_archive 'CCDC 2265086'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Cd N3 S3, C7 H18 N'
_chemical_formula_sum            'C10 H18 Cd N4 S3'
_chemical_formula_weight         402.86
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

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

_cell_length_a                   8.984(2)
_cell_length_b                   10.779(2)
_cell_length_c                   17.325(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.771(7)
_cell_angle_gamma                90
_cell_volume                     1642.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    286.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0953 after correction.
The Ratio of minimum to maximum transmission is 0.7746.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.566
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      286.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3754
_reflns_number_total             5487
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.959
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1626P)²+2.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2562
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.850(2)
 0.150(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C11(H11A,H11B)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.29088(5) 0.41894(4) 0.76532(3) 0.0424(2) Uani 1 1 d . . . . .
S1 S 0.1605(2) 0.04753(16) 0.59564(11) 0.0473(4) Uani 1 1 d . . . . .
S2 S 0.0007(2) 0.04619(16) 0.79963(13) 0.0516(5) Uani 1 1 d . . . . .
S3 S -0.0394(2) 0.77798(18) 0.66498(17) 0.0646(6) Uani 1 1 d . . . . .
N2 N 0.2422(8) 0.2850(6) 0.6567(4) 0.0537(15) Uani 1 1 d . . . . .
N3 N 0.0983(8) 0.5471(5) 0.7085(4) 0.0495(14) Uani 1 1 d . . . . .
N4 N 0.1300(8) 0.2829(5) 0.8147(4) 0.0516(14) Uani 1 1 d . . . . .
C8 C 0.2086(7) 0.1860(6) 0.6322(4) 0.0408(13) Uani 1 1 d . . . . .
C9 C 0.0784(8) 0.1843(6) 0.8079(4) 0.0392(12) Uani 1 1 d . . . . .
C10 C 0.0421(8) 0.6424(6) 0.6904(5) 0.0455(14) Uani 1 1 d . . . . .
N1 N 0.7172(7) 0.2476(6) 0.5825(4) 0.0495(14) Uani 1 1 d . . . . .
C2 C 0.7998(11) 0.2798(11) 0.5178(6) 0.075(3) Uani 1 1 d . . . . .
H2A H 0.902319 0.246900 0.531390 0.090 Uiso 1 1 calc R U . . .
H2B H 0.748864 0.239723 0.469467 0.090 Uiso 1 1 calc R U . . .
C3 C 0.808(2) 0.4159(14) 0.5034(9) 0.118(6) Uani 1 1 d . . . . .
H3A H 0.843985 0.429690 0.455645 0.177 Uiso 1 1 calc R U . . .
H3B H 0.876302 0.453837 0.546775 0.177 Uiso 1 1 calc R U . . .
H3C H 0.708518 0.451627 0.498516 0.177 Uiso 1 1 calc R U . . .
C4 C 0.4532(10) 0.2426(11) 0.4937(6) 0.083(4) Uani 1 1 d . . . . .
H4A H 0.488815 0.271637 0.448302 0.124 Uiso 1 1 calc R U . . .
H4B H 0.350950 0.270732 0.491070 0.124 Uiso 1 1 calc R U . . .
H4C H 0.455563 0.153562 0.494847 0.124 Uiso 1 1 calc R U . . .
C5 C 0.5561(9) 0.2934(9) 0.5686(5) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.556847 0.383270 0.565504 0.071 Uiso 1 1 calc R U . . .
H5B H 0.512815 0.270960 0.613599 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8001(11) 0.3025(10) 0.6591(5) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.902277 0.271164 0.671167 0.106 Uiso 1 1 calc R U . . .
H6B H 0.748699 0.280145 0.700506 0.106 Uiso 1 1 calc R U . . .
H6C H 0.802324 0.391179 0.654463 0.106 Uiso 1 1 calc R U . . .
C7 C 0.6377(14) 0.0477(10) 0.6464(7) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.530627 0.054464 0.625331 0.119 Uiso 1 1 calc R U . . .
H7B H 0.662279 0.090735 0.695932 0.119 Uiso 1 1 calc R U . . .
H7C H 0.664897 -0.038181 0.654340 0.119 Uiso 1 1 calc R U . . .
C11 C 0.7232(11) 0.1034(8) 0.5905(6) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.684958 0.067897 0.538825 0.078 Uiso 1 1 calc R U . . .
H11B H 0.828904 0.078812 0.606485 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.736(2) 2_556 ?
Cd1 S2 2.741(2) 2_556 ?
Cd1 S3 2.766(2) 2_546 ?
Cd1 N2 2.342(6) . ?
Cd1 N3 2.275(6) . ?
Cd1 N4 2.340(6) . ?
S1 C8 1.644(7) . ?
S2 C9 1.638(7) . ?
S3 C10 1.654(7) . ?
N2 C8 1.165(9) . ?
N3 C10 1.159(9) . ?
N4 C9 1.156(8) . ?
N1 C2 1.505(11) . ?
N1 C5 1.502(9) . ?
N1 C6 1.504(10) . ?
N1 C11 1.560(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.493(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.532(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C11 1.480(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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 Cd1 S2 96.21(6) 2_556 2_556 ?
S1 Cd1 S3 85.66(7) 2_556 2_546 ?
S2 Cd1 S3 84.02(7) 2_556 2_546 ?
N2 Cd1 S1 171.98(17) . 2_556 ?
N2 Cd1 S2 90.56(18) . 2_556 ?
N2 Cd1 S3 90.80(19) . 2_546 ?
N3 Cd1 S1 92.52(17) . 2_556 ?
N3 Cd1 S2 92.36(17) . 2_556 ?
N3 Cd1 S3 175.75(16) . 2_546 ?
N3 Cd1 N2 91.5(2) . . ?
N3 Cd1 N4 93.8(2) . . ?
N4 Cd1 S1 89.71(17) . 2_556 ?
N4 Cd1 S2 171.22(17) . 2_556 ?
N4 Cd1 S3 89.99(17) . 2_546 ?
N4 Cd1 N2 83.1(3) . . ?
C8 S1 Cd1 98.0(2) . 2_546 ?
C9 S2 Cd1 100.1(2) . 2_546 ?
C10 S3 Cd1 95.4(2) . 2_556 ?
C8 N2 Cd1 148.2(6) . . ?
C10 N3 Cd1 154.9(6) . . ?
C9 N4 Cd1 143.5(6) . . ?
N2 C8 S1 178.8(7) . . ?
N4 C9 S2 178.1(7) . . ?
N3 C10 S3 179.4(7) . . ?
C2 N1 C11 106.4(7) . . ?
C5 N1 C2 114.2(7) . . ?
C5 N1 C6 107.4(6) . . ?
C5 N1 C11 110.9(7) . . ?
C6 N1 C2 109.6(7) . . ?
C6 N1 C11 108.2(7) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 N1 113.5(10) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 114.4(7) . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C7 H7A 109.5 . . ?
C11 C7 H7B 109.5 . . ?
C11 C7 H7C 109.5 . . ?
N1 C11 H11A 108.1 . . ?
N1 C11 H11B 108.1 . . ?
C7 C11 N1 116.7(8) . . ?
C7 C11 H11A 108.1 . . ?
C7 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C5 C4 60.1(11) . . . . ?
C2 N1 C11 C7 -175.0(8) . . . . ?
C5 N1 C2 C3 58.6(12) . . . . ?
C5 N1 C11 C7 -50.3(11) . . . . ?
C6 N1 C2 C3 -62.0(12) . . . . ?
C6 N1 C5 C4 -178.1(9) . . . . ?
C6 N1 C11 C7 67.3(10) . . . . ?
C11 N1 C2 C3 -178.7(10) . . . . ?
C11 N1 C5 C4 -60.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.850(2)
2 0.150(2)

####################################################################### 
# 
# 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_TMEA_Cd_293K
_database_code_depnum_ccdc_archive 'CCDC 2265088'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Cd N3 S3, C5 H14 N'
_chemical_formula_sum            'C8 H14 Cd N4 S3'
_chemical_formula_weight         374.81
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.3109(7)
_cell_length_b                   10.7164(6)
_cell_length_c                   14.9364(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.634(7)
_cell_angle_gamma                90
_cell_volume                     1490.25(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4890
_cell_measurement_theta_min      2.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             744
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13750
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.892
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  39.00   0.50    0.60    --   20.00  54.00 -90.00   50
  2  ω     70.00  98.00   0.50    0.60    --   20.00  54.00 -90.00   56
  3  ω    -50.00 -24.00   0.50    0.60    --   20.00  54.00   0.00   52
  4  ω    -74.00 108.00   0.50    0.60    --   20.00  54.00  60.00  364
  5  ω    -74.00  45.00   0.50    0.60    --   20.00  54.00-180.00  238
  6  ω    -74.00   5.00   0.50    0.60    --   20.00  54.00 -60.00  158
  7  ω     82.00 107.00   0.50    0.60    --   20.00  54.00 -60.00   50
  8  ω    -13.00  21.00   0.50    0.60    --   20.00  54.00 -30.00   68
  9  ω     46.00  71.00   0.50    0.60    --   20.00  54.00 -30.00   50
 10  ω     82.00 107.00   0.50    0.60    --   20.00  54.00 -30.00   50
 11  ω    -25.00   0.00   0.50    0.60    --   20.00  54.00 -90.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0693301000
_diffrn_orient_matrix_UB_12      -0.0117047000
_diffrn_orient_matrix_UB_13      -0.0173389000
_diffrn_orient_matrix_UB_21      -0.0239694000
_diffrn_orient_matrix_UB_22      0.0193871000
_diffrn_orient_matrix_UB_23      -0.0430555000
_diffrn_orient_matrix_UB_31      0.0205339000
_diffrn_orient_matrix_UB_32      0.0621789000
_diffrn_orient_matrix_UB_33      0.0101173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2193
_reflns_number_total             4142
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1457P)²+1.8915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C3
 1.48 with sigma of 0.01
 H1B-H4B
 2.45 with sigma of 0.01
 N1-C2 = N1-C3 = N1-C5 = N1-C4
 1.47 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C5) = Uanis(C4) = Uanis(N1)
4.a Riding coordinates:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.24633(7) 0.44519(5) 0.77832(4) 0.0698(3) Uani 1 1 d . . . . .
S1 S 0.2687(3) 0.8045(2) 0.56909(15) 0.0853(7) Uani 1 1 d . . . . .
S2 S 0.4820(3) 0.0745(2) 0.6541(2) 0.0966(9) Uani 1 1 d . . . . .
S3 S 0.0401(4) 0.0749(2) 0.6333(2) 0.1000(9) Uani 1 1 d . . . . .
N2 N 0.2593(9) 0.5734(6) 0.6544(6) 0.078(2) Uani 1 1 d . U . . .
C6 C 0.2628(9) 0.6685(7) 0.6197(5) 0.0628(18) Uani 1 1 d . . . . .
N3 N 0.4231(10) 0.3114(7) 0.7188(5) 0.089(2) Uani 1 1 d . U . . .
C7 C 0.4425(9) 0.2094(8) 0.6926(5) 0.068(2) Uani 1 1 d . . . . .
N4 N 0.0782(12) 0.3142(7) 0.7013(6) 0.108(3) Uani 1 1 d . U . . .
N1 N 0.2514(19) 0.3160(19) 0.4132(12) 0.214(4) Uani 1 1 d D U . . .
C8 C 0.0685(9) 0.2096(8) 0.6753(5) 0.068(2) Uani 1 1 d . . . . .
C5 C 0.337(3) 0.337(2) 0.4952(14) 0.214(4) Uani 1 1 d D U . . .
H5A H 0.312066 0.416374 0.520748 0.321 Uiso 1 1 calc R U . . .
H5B H 0.437611 0.337308 0.480703 0.321 Uiso 1 1 calc R U . . .
H5C H 0.318620 0.272073 0.537535 0.321 Uiso 1 1 calc R U . . .
C4 C 0.104(2) 0.350(2) 0.4379(15) 0.214(4) Uani 1 1 d D U . . .
H4A H 0.067689 0.411065 0.396922 0.321 Uiso 1 1 calc R U . . .
H4B H 0.104288 0.382803 0.497595 0.321 Uiso 1 1 calc DR U . . .
H4C H 0.044498 0.276556 0.435408 0.321 Uiso 1 1 calc R U . . .
C2 C 0.309(2) 0.3713(16) 0.3317(14) 0.214(4) Uani 1 1 d D U . . .
H2A H 0.248228 0.355619 0.279896 0.257 Uiso 1 1 calc R U . . .
H2B H 0.406119 0.342754 0.319853 0.257 Uiso 1 1 calc R U . . .
C1 C 0.306(2) 0.5092(16) 0.3606(16) 0.214(4) Uani 1 1 d D U . . .
H1A H 0.320387 0.571373 0.315252 0.321 Uiso 1 1 d R U . . .
H1B H 0.215567 0.523603 0.389192 0.321 Uiso 1 1 d DR U . . .
H1C H 0.382107 0.514053 0.404252 0.321 Uiso 1 1 d R U . . .
C3 C 0.248(2) 0.183(2) 0.3867(16) 0.214(4) Uani 1 1 d D U . . .
H3A H 0.227993 0.168083 0.324340 0.321 Uiso 1 1 d R U . . .
H3B H 0.179013 0.138603 0.422150 0.321 Uiso 1 1 d R U . . .
H3C H 0.342713 0.153783 0.401269 0.321 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.737(2) 2_546 ?
Cd1 S2 2.740(3) 2_556 ?
Cd1 S3 2.751(3) 2_556 ?
Cd1 N2 2.309(8) . ?
Cd1 N3 2.364(8) . ?
Cd1 N4 2.389(10) . ?
S1 C6 1.644(8) . ?
S2 C7 1.600(9) . ?
S3 C8 1.594(9) . ?
N2 C6 1.143(10) . ?
N3 C7 1.176(10) . ?
N4 C8 1.190(11) . ?
N1 C5 1.473(9) . ?
N1 C4 1.468(9) . ?
N1 C2 1.463(9) . ?
N1 C3 1.483(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.5400(10) . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9603 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9598 . ?
C3 H3C 0.9601 . ?

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 Cd1 S2 85.67(9) 2_546 2_556 ?
S1 Cd1 S3 85.53(9) 2_546 2_556 ?
S2 Cd1 S3 97.32(10) 2_556 2_556 ?
N2 Cd1 S1 176.89(19) . 2_546 ?
N2 Cd1 S2 92.4(2) . 2_556 ?
N2 Cd1 S3 92.3(2) . 2_556 ?
N2 Cd1 N3 91.0(3) . . ?
N2 Cd1 N4 90.2(3) . . ?
N3 Cd1 S1 91.2(2) . 2_546 ?
N3 Cd1 S2 172.6(2) . 2_556 ?
N3 Cd1 S3 89.1(2) . 2_556 ?
N3 Cd1 N4 85.3(3) . . ?
N4 Cd1 S1 92.2(2) . 2_546 ?
N4 Cd1 S2 88.2(2) . 2_556 ?
N4 Cd1 S3 173.9(3) . 2_556 ?
C6 S1 Cd1 95.9(3) . 2_556 ?
C7 S2 Cd1 98.2(3) . 2_546 ?
C8 S3 Cd1 98.8(3) . 2_546 ?
C6 N2 Cd1 153.6(7) . . ?
N2 C6 S1 179.5(8) . . ?
C7 N3 Cd1 143.0(8) . . ?
N3 C7 S2 175.1(9) . . ?
C8 N4 Cd1 139.3(9) . . ?
C5 N1 C3 112.5(19) . . ?
C4 N1 C5 104.7(19) . . ?
C4 N1 C3 106.5(17) . . ?
C2 N1 C5 115.3(19) . . ?
C2 N1 C4 117.6(19) . . ?
C2 N1 C3 100.1(16) . . ?
N4 C8 S3 173.2(9) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C2 H2A 112.1 . . ?
N1 C2 H2B 112.1 . . ?
N1 C2 C1 98.4(17) . . ?
H2A C2 H2B 109.7 . . ?
C1 C2 H2A 112.1 . . ?
C1 C2 H2B 112.1 . . ?
C2 C1 H1A 117.7 . . ?
C2 C1 H1B 107.4 . . ?
C2 C1 H1C 103.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 H3A 114.9 . . ?
N1 C3 H3B 109.9 . . ?
N1 C3 H3C 103.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C1 -61(2) . . . . ?
C4 N1 C2 C1 63(2) . . . . ?
C3 N1 C2 C1 177.9(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_TEMA_Cd_353k
_database_code_depnum_ccdc_archive 'CCDC 2265089'
loop_
_audit_author_name
_audit_author_address
'Zhi-Jie Wang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Cd N3 S3, 2(C3.5 N0.5)'
_chemical_formula_sum            'C10 Cd N4 S3'
_chemical_formula_weight         384.72
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.703(2)
_cell_length_b                   9.703(2)
_cell_length_c                   10.837(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     883.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    784
_cell_measurement_temperature    353.00
_cell_measurement_theta_max      15.52
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2586
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_temperature      353.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                134
_reflns_number_total             323
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         323
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1329
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+20.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{S006, N2}
2. Restrained distances
 N1-C4 = C4-C005
 1.5 with sigma of 0.02
 N1-C1
 1.5 with sigma of 0.01
 C005-N1
 2.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 18A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 18A
Uanis(S006) = Uanis(N2)
4. Others
 Fixed Sof: C005(0.25) S006(0.25) N2(0.25) C4(0.25) C1(0.083333)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cd01 Cd 0.000000 0.000000 0.500000 0.169(3) Uani 1 12 d S TU P . .
C003 C 0.224(6) 0.112(3) 0.750000 0.193(6) Uani 1 4 d S TU P . .
C005 C 0.441(3) -0.118(6) 0.627(4) 0.193(6) Uani 0.5 2 d DS TU P . .
S006 S 0.279(2) 0.1393(10) 0.6289(12) 0.201(5) Uani 0.5 2 d S TU P . .
N2 N 0.279(2) 0.1393(10) 0.6289(12) 0.201(5) Uani 0.5 2 d S TU P . .
N1 N 0.333333 -0.333333 0.750000 0.192(6) Uani 1 12 d DS TU P . .
C4 C 0.350(7) -0.170(3) 0.750000 0.197(8) Uani 0.5 2 d DS TU P . .
C1 C 0.333333 -0.333333 0.8885(10) 0.192(6) Uiso 0.5 6 d DS 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
Cd01 S006 2.726(17) 13_556 ?
Cd01 S006 2.726(17) 2 ?
Cd01 S006 2.726(17) 14_556 ?
Cd01 S006 2.726(17) 15_556 ?
Cd01 S006 2.726(17) 3 ?
Cd01 S006 2.726(17) . ?
C003 S006 1.39(2) 16_557 ?
C003 S006 1.39(2) . ?
C005 C005 0.00(6) 20_655 ?
C005 C4 1.540(19) . ?
C005 C4 1.540(19) 11_656 ?
C005 C4 1.540(19) 20_655 ?
C005 C1 1.82(5) 11_656 ?
C005 C1 1.82(5) 10_556 ?
C005 C1 1.82(5) 16_557 ?
C005 C1 1.82(5) 12_546 ?
C005 C1 1.82(5) 18_657 ?
C005 C1 1.82(5) 17_547 ?
N1 C4 1.51(2) 19 ?
N1 C4 1.51(2) 11_656 ?
N1 C4 1.51(2) 21_545 ?
N1 C4 1.51(2) 10_556 ?
N1 C4 1.51(2) 3_655 ?
N1 C4 1.51(2) . ?
N1 C4 1.51(2) 2_545 ?
N1 C4 1.51(2) 20_655 ?
N1 C1 1.501(10) . ?
N1 C1 1.501(10) 12_546 ?
C1 C1 0.000000(9) 20_655 ?
C1 C1 0.000001(6) 2_545 ?
C1 C1 0.000000(9) 3_655 ?
C1 C1 0.000000(4) 19 ?
C1 C1 0.000001(6) 21_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S006 Cd01 S006 96.1(4) 13_556 15_556 ?
S006 Cd01 S006 83.9(4) 3 14_556 ?
S006 Cd01 S006 96.1(4) . 2 ?
S006 Cd01 S006 83.9(4) 13_556 3 ?
S006 Cd01 S006 83.9(4) 13_556 2 ?
S006 Cd01 S006 180.0 15_556 3 ?
S006 Cd01 S006 96.1(4) 15_556 14_556 ?
S006 Cd01 S006 180.0 13_556 . ?
S006 Cd01 S006 83.9(4) . 14_556 ?
S006 Cd01 S006 83.9(4) 15_556 . ?
S006 Cd01 S006 96.1(4) 3 2 ?
S006 Cd01 S006 96.1(4) 3 . ?
S006 Cd01 S006 180.0(5) 14_556 2 ?
S006 Cd01 S006 96.1(4) 13_556 14_556 ?
S006 Cd01 S006 83.9(4) 15_556 2 ?
S006 C003 S006 142(5) 16_557 . ?
C4 C005 C4 48(4) . 11_656 ?
C4 C005 C4 48(4) . 20_655 ?
C4 C005 C4 0(2) 11_656 20_655 ?
C4 C005 C1 78.0(18) 11_656 16_557 ?
C4 C005 C1 78.0(18) 20_655 11_656 ?
C4 C005 C1 78.0(18) 20_655 17_547 ?
C4 C005 C1 78.0(18) 20_655 18_657 ?
C4 C005 C1 78.0(18) . 17_547 ?
C4 C005 C1 78.0(18) . 10_556 ?
C4 C005 C1 78.0(18) . 16_557 ?
C4 C005 C1 78.0(18) 11_656 10_556 ?
C4 C005 C1 78.0(18) 20_655 12_546 ?
C4 C005 C1 78.0(18) 20_655 10_556 ?
C4 C005 C1 78.0(18) 11_656 17_547 ?
C4 C005 C1 78.0(18) . 12_546 ?
C4 C005 C1 78.0(18) . 18_657 ?
C4 C005 C1 78.0(18) 11_656 12_546 ?
C4 C005 C1 78.0(18) 11_656 11_656 ?
C4 C005 C1 78.0(18) 11_656 18_657 ?
C4 C005 C1 78.0(18) . 11_656 ?
C4 C005 C1 78.0(18) 20_655 16_557 ?
C1 C005 C1 0.0 18_657 10_556 ?
C1 C005 C1 0.0 10_556 11_656 ?
C1 C005 C1 0.0 10_556 12_546 ?
C1 C005 C1 0.0 16_557 10_556 ?
C1 C005 C1 0.0 18_657 12_546 ?
C1 C005 C1 0.0 18_657 17_547 ?
C1 C005 C1 0.0 16_557 11_656 ?
C1 C005 C1 0.0 16_557 17_547 ?
C1 C005 C1 0.0 11_656 12_546 ?
C1 C005 C1 0.0 10_556 17_547 ?
C1 C005 C1 0.0 16_557 12_546 ?
C1 C005 C1 0.0 11_656 17_547 ?
C1 C005 C1 0.0 17_547 12_546 ?
C1 C005 C1 0.0 18_657 11_656 ?
C1 C005 C1 0.0 18_657 16_557 ?
C003 S006 Cd01 102(2) . . ?
C4 N1 C4 0.000(4) 19 10_556 ?
C4 N1 C4 120.00(2) . 3_655 ?
C4 N1 C4 119.999(12) 11_656 21_545 ?
C4 N1 C4 71(4) 19 . ?
C4 N1 C4 120.00(2) 19 21_545 ?
C4 N1 C4 71(4) 10_556 . ?
C4 N1 C4 0(3) 11_656 20_655 ?
C4 N1 C4 49(4) 19 2_545 ?
C4 N1 C4 71(4) 11_656 3_655 ?
C4 N1 C4 49(4) 10_556 2_545 ?
C4 N1 C4 169(4) . 21_545 ?
C4 N1 C4 120.002(4) . 2_545 ?
C4 N1 C4 49(4) 3_655 21_545 ?
C4 N1 C4 120.000(6) 19 11_656 ?
C4 N1 C4 169(4) 10_556 3_655 ?
C4 N1 C4 120.000(6) 10_556 11_656 ?
C4 N1 C4 119.998(19) 2_545 3_655 ?
C4 N1 C4 49(4) . 11_656 ?
C4 N1 C4 71(4) 20_655 3_655 ?
C4 N1 C4 169(4) 2_545 11_656 ?
C4 N1 C4 120.00(2) 10_556 21_545 ?
C4 N1 C4 120.000(6) 19 20_655 ?
C4 N1 C4 71(4) 2_545 21_545 ?
C4 N1 C4 120.000(6) 10_556 20_655 ?
C4 N1 C4 119.999(12) 20_655 21_545 ?
C4 N1 C4 49(4) . 20_655 ?
C4 N1 C4 169(4) 2_545 20_655 ?
C4 N1 C4 169(4) 19 3_655 ?
C1 N1 C4 90.000(5) 12_546 3_655 ?
C1 N1 C4 90.000(11) . 21_545 ?
C1 N1 C4 90.000(7) 12_546 2_545 ?
C1 N1 C4 90.000(5) . 3_655 ?
C1 N1 C4 90.000(7) 12_546 20_655 ?
C1 N1 C4 90.000(7) 12_546 11_656 ?
C1 N1 C4 90.000(7) 12_546 10_556 ?
C1 N1 C4 90.000(8) . 11_656 ?
C1 N1 C4 90.000(10) . 19 ?
C1 N1 C4 90.000(10) 12_546 . ?
C1 N1 C4 90.000(8) . 20_655 ?
C1 N1 C4 90.000(12) . . ?
C1 N1 C4 90.000(8) . 2_545 ?
C1 N1 C4 90.000(7) 12_546 19 ?
C1 N1 C4 90.000(11) 12_546 21_545 ?
C1 N1 C4 90.000(10) . 10_556 ?
C1 N1 C1 180.0 12_546 . ?
N1 C4 C005 95.3(19) . . ?
C1 C1 N1 90.0(11) 21_545 . ?
C1 C1 N1 90(10) 20_655 . ?
C1 C1 N1 90.0(11) 2_545 . ?
C1 C1 N1 0(10) 19 . ?
C1 C1 N1 90(10) 3_655 . ?
C1 C1 C1 0(10) 19 21_545 ?
C1 C1 C1 0(10) 19 3_655 ?
C1 C1 C1 0(10) 21_545 2_545 ?
C1 C1 C1 0(10) 19 20_655 ?
C1 C1 C1 0(10) 20_655 3_655 ?
C1 C1 C1 0(10) 19 2_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C005 C005 C4 N1 0(100) 20_655 . . . ?
S006 C003 S006 Cd01 180.003(6) 16_557 . . . ?
C4 C005 C4 N1 -60(3) 11_656 . . . ?
C4 C005 C4 N1 -60(3) 20_655 . . . ?
C4 N1 C4 C005 -120(3) 19 . . . ?
C4 N1 C4 C005 60(3) 3_655 . . . ?
C4 N1 C4 C005 -120(3) 2_545 . . . ?
C4 N1 C4 C005 60(3) 20_655 . . . ?
C4 N1 C4 C005 -120(3) 10_556 . . . ?
C4 N1 C4 C005 60(3) 11_656 . . . ?
C4 N1 C4 C005 60(3) 21_545 . . . ?
C4 N1 C1 C1 -32(100) 10_556 . . 2_545 ?
C4 N1 C1 C1 115(100) 20_655 . . 3_655 ?
C4 N1 C1 C1 -5(100) 10_556 . . 20_655 ?
C4 N1 C1 C1 115(100) 20_655 . . 20_655 ?
C4 N1 C1 C1 -5(100) 10_556 . . 3_655 ?
C4 N1 C1 C1 -125(100) 21_545 . . 20_655 ?
C4 N1 C1 C1 88(100) 20_655 . . 2_545 ?
C4 N1 C1 C1 -55(100) 2_545 . . 3_655 ?
C4 N1 C1 C1 -152(100) 21_545 . . 21_545 ?
C4 N1 C1 C1 -125(100) 21_545 . . 3_655 ?
C4 N1 C1 C1 -55(100) 2_545 . . 20_655 ?
C4 N1 C1 C1 -81(100) 2_545 . . 2_545 ?
C4 N1 C1 C1 0(100) 19 . . 19 ?
C4 N1 C1 C1 159(100) 3_655 . . 21_545 ?
C4 N1 C1 C1 0(100) 10_556 . . 19 ?
C4 N1 C1 C1 -5(100) 19 . . 20_655 ?
C4 N1 C1 C1 0(100) . . . 19 ?
C4 N1 C1 C1 65(100) . . . 20_655 ?
C4 N1 C1 C1 0(100) 2_545 . . 19 ?
C4 N1 C1 C1 115(100) 11_656 . . 20_655 ?
C4 N1 C1 C1 0(100) 11_656 . . 19 ?
C4 N1 C1 C1 -175(100) 3_655 . . 20_655 ?
C4 N1 C1 C1 0(100) 20_655 . . 19 ?
C4 N1 C1 C1 -5(100) 19 . . 3_655 ?
C4 N1 C1 C1 0(100) 3_655 . . 19 ?
C4 N1 C1 C1 65(100) . . . 3_655 ?
C4 N1 C1 C1 0(3) 21_545 . . 19 ?
C4 N1 C1 C1 115(100) 11_656 . . 3_655 ?
C4 N1 C1 C1 -32(100) 19 . . 21_545 ?
C4 N1 C1 C1 -175(100) 3_655 . . 3_655 ?
C4 N1 C1 C1 -32(100) 10_556 . . 21_545 ?
C4 N1 C1 C1 -32(100) 19 . . 2_545 ?
C4 N1 C1 C1 -152(100) 21_545 . . 2_545 ?
C4 N1 C1 C1 39(100) . . . 2_545 ?
C4 N1 C1 C1 -81(100) 2_545 . . 21_545 ?
C4 N1 C1 C1 88(100) 11_656 . . 2_545 ?
C4 N1 C1 C1 88(100) 11_656 . . 21_545 ?
C4 N1 C1 C1 159(100) 3_655 . . 2_545 ?
C4 N1 C1 C1 88(100) 20_655 . . 21_545 ?
C4 N1 C1 C1 39(100) . . . 21_545 ?
C1 C005 C4 N1 25(2) 18_657 . . . ?
C1 C005 C4 N1 25(2) 17_547 . . . ?
C1 C005 C4 N1 25(2) 11_656 . . . ?
C1 C005 C4 N1 25(2) 12_546 . . . ?
C1 C005 C4 N1 25(2) 10_556 . . . ?
C1 C005 C4 N1 25(2) 16_557 . . . ?
C1 N1 C4 C005 -30(3) 12_546 . . . ?
C1 N1 C4 C005 150(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_TEMA_Cd_353k        
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE:Due to the high collection temperature (353K),
reflections at high resolution can not be collected.
;
_vrf_PLAT020_TEMA_Cd_353k        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.259 Report
RESPONSE:Due to the high collection temperature (353K),
reflections at high resolution can not be collected.
;
# end Validation Reply Form

