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

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

data_C4
_database_code_depnum_ccdc_archive 'CCDC 1902676'
loop_
_audit_author_name
_audit_author_address
'Ying-Jie Cao'
;Southeast University
China
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H11 Cd F N3 P S3'
_chemical_formula_weight         395.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.3715(3)
_cell_length_b                   13.1559(4)
_cell_length_c                   10.7808(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.025(3)
_cell_angle_gamma                90
_cell_volume                     1459.96(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    292.99(10)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      3.0010
_cell_measurement_theta_max      31.7290

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.023
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11960
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3809
_reflns_number_gt                3241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1406P)²+4.6512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3809
_refine_ls_number_parameters     136
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2268
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.4081(15) 0.5584(13) 0.6657(16) 0.129(2) Uani 1 1 d . U . . .
H4A H 0.4805 0.5801 0.7254 0.155 Uiso 1 1 calc R U . . .
H4B H 0.3952 0.4859 0.6750 0.155 Uiso 1 1 calc R U . . .
C1 C 0.2182(7) 0.5814(6) 0.8236(8) 0.0565(5) Uani 1 1 d . U . . .
H1A H 0.1770 0.5164 0.8089 0.085 Uiso 1 1 calc R U . . .
H1B H 0.1581 0.6282 0.8536 0.085 Uiso 1 1 calc R U . . .
H1C H 0.2930 0.5743 0.8849 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1372(14) 0.6106(12) 0.5656(12) 0.114(4) Uani 1 1 d . U . . .
H3A H 0.1125 0.5403 0.5601 0.171 Uiso 1 1 calc R U . . .
H3B H 0.1646 0.6320 0.4877 0.171 Uiso 1 1 calc R U . . .
H3C H 0.0644 0.6509 0.5830 0.171 Uiso 1 1 calc R U . . .
Cd1 Cd 0.21705(4) 0.21961(3) 0.60659(4) 0.0425(2) Uani 1 1 d . U . . .
S3 S 0.2159(2) 0.04603(14) 0.74628(16) 0.0618(5) Uani 1 1 d . U . . .
P1 P 0.26575(18) 0.62658(15) 0.6861(2) 0.0565(5) Uani 1 1 d . U . . .
S1 S 0.0280(2) 0.12674(16) 0.44946(17) 0.0594(5) Uani 1 1 d . U . . .
S2 S 0.4207(2) 0.1366(2) 0.50700(19) 0.0748(7) Uani 1 1 d . U . . .
C6 C 0.0474(6) 0.3245(5) 0.8170(6) 0.0445(12) Uani 1 1 d . U . . .
C5 C 0.2181(7) 0.1031(5) 0.8826(6) 0.0452(12) Uani 1 1 d . U . . .
N3 N 0.0466(8) 0.2940(6) 0.7124(7) 0.0675(15) Uani 1 1 d . U . . .
N2 N 0.2189(7) 0.1423(5) 0.9770(5) 0.0548(13) Uani 1 1 d . U . . .
C2 C 0.3019(10) 0.7586(8) 0.7085(14) 0.086(3) Uani 1 1 d . U . . .
H2A H 0.2358 0.7901 0.7503 0.129 Uiso 1 1 calc R U . . .
H2B H 0.3049 0.7905 0.6288 0.129 Uiso 1 1 calc R U . . .
H2C H 0.3846 0.7660 0.7585 0.129 Uiso 1 1 calc R U . . .
N1 N 0.3616(8) 0.2948(6) 0.7642(6) 0.0655(16) Uani 1 1 d . U . . .
C7 C 0.3852(6) 0.1784(6) 0.3648(6) 0.0480(13) Uani 1 1 d . U . . .
F1 F 0.4297(8) 0.5827(7) 0.5423(9) 0.129(2) Uani 1 1 d . 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
C4 F1 1.412(17) . ?
C4 P1 1.764(13) . ?
C1 P1 1.725(8) . ?
C3 P1 1.756(12) . ?
Cd1 N2 2.293(6) 4_565 ?
Cd1 N1 2.343(7) . ?
Cd1 N3 2.424(7) . ?
Cd1 S2 2.713(2) . ?
Cd1 S1 2.7195(19) . ?
Cd1 S3 2.7363(19) . ?
S3 C5 1.648(6) . ?
P1 C2 1.787(11) . ?
S1 C6 1.601(7) 4_565 ?
S2 C7 1.628(7) . ?
C6 N3 1.196(9) . ?
C6 S1 1.601(7) 4_566 ?
C5 N2 1.140(9) . ?
N2 Cd1 2.293(6) 4_566 ?
N1 C7 1.138(10) 4_566 ?
C7 N1 1.138(10) 4_565 ?

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
F1 C4 P1 103.5(10) . . ?
N2 Cd1 N1 93.2(3) 4_565 . ?
N2 Cd1 N3 91.6(3) 4_565 . ?
N1 Cd1 N3 85.8(3) . . ?
N2 Cd1 S2 90.72(17) 4_565 . ?
N1 Cd1 S2 89.8(2) . . ?
N3 Cd1 S2 175.2(2) . . ?
N2 Cd1 S1 92.03(17) 4_565 . ?
N1 Cd1 S1 171.93(18) . . ?
N3 Cd1 S1 87.86(19) . . ?
S2 Cd1 S1 96.31(8) . . ?
N2 Cd1 S3 175.81(15) 4_565 . ?
N1 Cd1 S3 89.92(19) . . ?
N3 Cd1 S3 91.5(2) . . ?
S2 Cd1 S3 86.45(7) . . ?
S1 Cd1 S3 85.21(6) . . ?
C5 S3 Cd1 96.3(2) . . ?
C1 P1 C3 108.9(7) . . ?
C1 P1 C4 105.3(6) . . ?
C3 P1 C4 114.7(8) . . ?
C1 P1 C2 107.2(5) . . ?
C3 P1 C2 110.1(7) . . ?
C4 P1 C2 110.2(7) . . ?
C6 S1 Cd1 102.5(2) 4_565 . ?
C7 S2 Cd1 98.0(2) . . ?
N3 C6 S1 171.3(7) . 4_566 ?
N2 C5 S3 179.6(7) . . ?
C6 N3 Cd1 131.1(7) . . ?
C5 N2 Cd1 154.5(5) . 4_566 ?
C7 N1 Cd1 149.9(6) 4_566 . ?
N1 C7 S2 178.1(7) 4_565 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A S1 0.96 2.97 3.726(8) 136.9 4_566

_refine_diff_density_max         2.125
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.207

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

data_new
_database_code_depnum_ccdc_archive 'CCDC 1912143'
loop_
_audit_author_name
_audit_author_address
'Ying-Jie Cao'
;Southeast University
China
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Cd N3 P S3'
_chemical_formula_weight         377.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P m c n'
_space_group_name_Hall           '-P 2n 2a'

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

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

_cell_length_a                   10.2216(5)
_cell_length_b                   13.3718(7)
_cell_length_c                   10.6974(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1462.13(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    337.95(10)
_cell_measurement_reflns_used    4947
_cell_measurement_theta_min      3.5750
_cell_measurement_theta_max      29.0530

_exptl_crystal_description       Blocky
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.006
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      337.95(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8781
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         30.620
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1962
_reflns_number_gt                1528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1731P)²+3.6061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1962
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2707
_refine_ls_wR_factor_gt          0.2557
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.0808(7) 0.1778(6) 0.3178(7) 0.0657(17) Uani 1 1 d . . . . .
C3 C 0.2500 0.9173(10) 0.3288(16) 0.0912(10) Uani 1 2 d S T P . .
H3A H 0.2500 0.9891 0.3302 0.137 Uiso 1 2 calc R U P . .
H3B H 0.1733 0.8928 0.3706 0.137 Uiso 0.5 1 calc R U P . .
H3C H 0.3267 0.8928 0.3706 0.137 Uiso 0.5 1 calc R U P . .
N2 N 0.0906(13) 0.2110(6) 0.2175(8) 0.103(3) Uani 1 1 d . . . . .
C1 C 0.2500 0.3961(8) 0.3624(9) 0.061(2) Uani 1 2 d S T P . .
N1 N 0.2500 0.1432(7) -0.0418(9) 0.077(3) Uani 1 2 d S T P . .
S2 S 0.0535(3) 0.3718(2) -0.0468(2) 0.0987(10) Uani 1 1 d . . . . .
Cd1 Cd 0.2500 0.28435(6) 0.08408(6) 0.0609(4) Uani 1 2 d S T P . .
P1 P 0.2500 0.8734(3) 0.1653(5) 0.0912(10) Uani 1 2 d S T P . .
S1 S 0.2500 0.4552(2) 0.2292(3) 0.0870(11) Uani 1 2 d S T P . .
C4 C 0.2500 0.7472(10) 0.1945(18) 0.0912(10) Uani 1 2 d S T P . .
H4A H 0.3333 0.7278 0.2282 0.137 Uiso 0.5 1 calc R U P . .
H4B H 0.1824 0.7316 0.2536 0.137 Uiso 0.5 1 calc R U P . .
H4C H 0.2343 0.7115 0.1181 0.137 Uiso 0.5 1 calc R U P . .
C5 C 0.1041(10) 0.9258(8) 0.1022(11) 0.0912(10) Uani 1 1 d . . . . .
H5A H 0.1159 0.9963 0.0900 0.137 Uiso 1 1 calc R U . . .
H5B H 0.0849 0.8946 0.0235 0.137 Uiso 1 1 calc R U . . .
H5C H 0.0330 0.9146 0.1590 0.137 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
C2 N2 1.165(11) . ?
C2 S2 1.617(8) 8_566 ?
C3 P1 1.844(17) . ?
N2 Cd1 2.378(9) . ?
C1 N1 1.152(14) 2 ?
C1 S1 1.629(10) . ?
N1 C1 1.152(14) 2_554 ?
N1 Cd1 2.319(10) . ?
S2 C2 1.617(8) 8_565 ?
S2 Cd1 2.713(3) . ?
Cd1 N2 2.378(9) 7_655 ?
Cd1 S2 2.713(3) 7_655 ?
Cd1 S1 2.762(3) . ?
P1 C4 1.717(14) . ?
P1 C5 1.780(10) . ?
P1 C5 1.780(10) 7_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 S2 174.5(9) . 8_566 ?
C2 N2 Cd1 140.2(10) . . ?
N1 C1 S1 178.2(9) 2 . ?
C1 N1 Cd1 152.7(8) 2_554 . ?
C2 S2 Cd1 99.1(3) 8_565 . ?
N1 Cd1 N2 90.7(3) . 7_655 ?
N1 Cd1 N2 90.7(3) . . ?
N2 Cd1 N2 86.5(6) 7_655 . ?
N1 Cd1 S2 92.92(17) . . ?
N2 Cd1 S2 174.1(3) 7_655 . ?
N2 Cd1 S2 88.9(3) . . ?
N1 Cd1 S2 92.92(17) . 7_655 ?
N2 Cd1 S2 88.9(3) 7_655 7_655 ?
N2 Cd1 S2 174.1(3) . 7_655 ?
S2 Cd1 S2 95.51(15) . 7_655 ?
N1 Cd1 S1 178.7(2) . . ?
N2 Cd1 S1 90.2(2) 7_655 . ?
N2 Cd1 S1 90.2(2) . . ?
S2 Cd1 S1 86.20(7) . . ?
S2 Cd1 S1 86.20(7) 7_655 . ?
C4 P1 C5 117.1(4) . . ?
C4 P1 C5 117.1(4) . 7_655 ?
C5 P1 C5 113.8(7) . 7_655 ?
C4 P1 C3 98.1(8) . . ?
C5 P1 C3 103.6(4) . . ?
C5 P1 C3 103.6(4) 7_655 . ?
C1 S1 Cd1 95.2(4) . . ?

_refine_diff_density_max         2.859
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1912142'
loop_
_audit_author_name
_audit_author_address
'Ying-Jie Cao'
;Southeast University
China
;

_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Cd N3 P S3'
_chemical_formula_weight         377.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.287(2)
_cell_length_b                   13.299(3)
_cell_length_c                   10.788(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.07(3)
_cell_angle_gamma                90
_cell_volume                     1470.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.1500
_cell_measurement_reflns_used    10056
_cell_measurement_theta_min      3.037
_cell_measurement_theta_max      27.481

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            10056
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3333
_reflns_number_gt                2116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1226P)²+6.7570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3333
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2142
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.6280(12) 0.6031(10) 0.0685(13) 0.0753(9) Uani 1 1 d . . . . .
H7A H 0.5557 0.6431 0.0903 0.113 Uiso 1 1 calc R U . . .
H7B H 0.6483 0.6202 -0.0141 0.113 Uiso 1 1 calc R U . . .
H7C H 0.6054 0.5332 0.0714 0.113 Uiso 1 1 calc R U . . .
C5 C 0.7183(12) 0.5775(10) 0.3177(13) 0.0753(9) Uani 1 1 d . . . . .
H5A H 0.6384 0.6083 0.3380 0.113 Uiso 1 1 calc R U . . .
H5B H 0.7063 0.5061 0.3109 0.113 Uiso 1 1 calc R U . . .
H5C H 0.7863 0.5920 0.3819 0.113 Uiso 1 1 calc R U . . .
C4 C 0.9049(11) 0.5632(9) 0.1530(13) 0.0753(9) Uani 1 1 d . . . . .
H4A H 0.9708 0.5831 0.2168 0.113 Uiso 1 1 calc R U . . .
H4B H 0.8902 0.4921 0.1584 0.113 Uiso 1 1 calc R U . . .
H4C H 0.9332 0.5791 0.0729 0.113 Uiso 1 1 calc R U . . .
N3 N 0.8727(11) 0.2911(8) 0.2497(9) 0.072(3) Uani 1 1 d . . . . .
C3 C 0.8962(10) 0.3188(9) 0.3500(10) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.7866(12) 0.7538(10) 0.2103(15) 0.0753(9) Uani 1 1 d . . . . .
H6A H 0.7040 0.7850 0.2201 0.113 Uiso 1 1 calc R U . . .
H6B H 0.8417 0.7594 0.2866 0.113 Uiso 1 1 calc R U . . .
H6C H 0.8275 0.7868 0.1447 0.113 Uiso 1 1 calc R U . . .
C2 C 0.5575(10) 0.1780(8) -0.1843(10) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.5569(12) 0.2934(8) 0.2134(9) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.7295(11) 0.1035(7) 0.3772(9) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.7300(10) 0.3578(7) -0.0299(8) 0.059(2) Uani 1 1 d . . . . .
Cd1 Cd 0.72648(7) 0.21867(6) 0.09858(6) 0.0499(3) Uani 1 1 d . . . . .
S3 S 0.5372(4) 0.1273(3) -0.0502(3) 0.0753(9) Uani 1 1 d . . . . .
S1 S 0.7238(4) 0.0454(2) 0.2406(2) 0.0682(9) Uani 1 1 d . . . . .
P1 P 0.7624(3) 0.6263(3) 0.1727(4) 0.0753(9) Uani 1 1 d . . . . .
S2 S 0.9335(4) 0.1384(3) -0.0080(3) 0.0856(11) Uani 1 1 d . . . . .


_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
C7 P1 1.731(13) . ?
C5 P1 1.789(14) . ?
C4 P1 1.719(12) . ?
N3 C3 1.149(13) . ?
N3 Cd1 2.327(10) . ?
C3 S2 1.648(11) 4_566 ?
C6 P1 1.756(13) . ?
C2 N2 1.167(13) 4_565 ?
C2 S3 1.627(12) . ?
N2 C2 1.167(13) 4_566 ?
N2 Cd1 2.439(10) . ?
C1 N1 1.126(12) 4_566 ?
C1 S1 1.660(10) . ?
N1 C1 1.126(12) 4_565 ?
N1 Cd1 2.315(9) . ?
Cd1 S3 2.700(3) . ?
Cd1 S2 2.726(3) . ?
Cd1 S1 2.768(3) . ?
S2 C3 1.648(11) 4_565 ?

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
C3 N3 Cd1 149.6(9) . . ?
N3 C3 S2 177.9(11) . 4_566 ?
N2 C2 S3 170.5(11) 4_565 . ?
C2 N2 Cd1 132.0(10) 4_566 . ?
N1 C1 S1 178.2(11) 4_566 . ?
C1 N1 Cd1 154.0(8) 4_565 . ?
N1 Cd1 N3 92.6(3) . . ?
N1 Cd1 N2 91.6(4) . . ?
N3 Cd1 N2 85.6(4) . . ?
N1 Cd1 S3 93.0(2) . . ?
N3 Cd1 S3 172.0(3) . . ?
N2 Cd1 S3 88.5(3) . . ?
N1 Cd1 S2 90.3(2) . . ?
N3 Cd1 S2 88.7(3) . . ?
N2 Cd1 S2 174.0(3) . . ?
S3 Cd1 S2 97.04(12) . . ?
N1 Cd1 S1 176.7(2) . . ?
N3 Cd1 S1 89.7(3) . . ?
N2 Cd1 S1 90.9(3) . . ?
S3 Cd1 S1 84.96(10) . . ?
S2 Cd1 S1 87.37(11) . . ?
C2 S3 Cd1 101.5(4) . . ?
C1 S1 Cd1 95.9(3) . . ?
C4 P1 C7 118.3(7) . . ?
C4 P1 C6 113.3(6) . . ?
C7 P1 C6 114.3(6) . . ?
C4 P1 C5 102.5(6) . . ?
C7 P1 C5 104.7(6) . . ?
C6 P1 C5 100.9(7) . . ?
C3 S2 Cd1 97.5(4) 4_565 . ?

_refine_diff_density_max         2.030
_refine_diff_density_min         -2.545
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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_new_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1902677'
loop_
_audit_author_name
_audit_author_address
'Ying-Jie Cao'
;Southeast University
China
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H10 Cd F N3 P S3'
_chemical_formula_weight         394.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P m c n'
_space_group_name_Hall           '-P 2n 2a'

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

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

_cell_length_a                   10.3487(4)
_cell_length_b                   13.2129(4)
_cell_length_c                   10.7451(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1469.25(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    333
_cell_measurement_reflns_used    1675
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      333
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9007
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         31.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2150
_reflns_number_gt                1675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2150
_refine_ls_number_parameters     93
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.4099
_refine_ls_wR_factor_gt          0.3843
_refine_ls_goodness_of_fit_ref   1.821
_refine_ls_restrained_S_all      1.889
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.011

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 0.2500 0.21730(2) 0.57735(3) 0.06104(12) Uani 1 2 d S TU P . .
S2 S 0.2500 0.04566(10) 0.72004(13) 0.0920(5) Uani 1 2 d S TU P . .
S1 S 0.05691(14) 0.12575(10) 0.44513(10) 0.0949(3) Uani 1 1 d . U . . .
N1 N 0.2500 0.3558(3) 0.4501(4) 0.0761(9) Uani 1 2 d S TU P . .
N2 N 0.0903(5) 0.2911(3) 0.7103(5) 0.1001(9) Uani 1 1 d . U . . .
P1 P 0.2500 0.62978(9) 0.67348(10) 0.06104(12) Uani 1 2 d DS TU P B .
C5 C 0.2500 0.3976(3) 0.3531(4) 0.0640(10) Uani 1 2 d S TU P . .
C4 C 0.0819(4) 0.3239(3) 0.8106(4) 0.0729(8) Uani 1 1 d . U . . .
C1 C 0.1091(5) 0.5688(5) 0.6284(4) 0.1037(9) Uani 1 1 d D U . . .
H1A H 0.0969 0.5056 0.6727 0.124 Uiso 1 1 calc R U . A 1
H1B H 0.0337 0.6114 0.6393 0.124 Uiso 1 1 calc R U . A 1
C3 C 0.2500 0.7647(5) 0.6752(9) 0.1087(19) Uani 1 2 d S TU P . .
H3A H 0.2500 0.7896 0.5913 0.163 Uiso 1 2 calc R U P B .
H3B H 0.1743 0.7885 0.7177 0.163 Uiso 0.5 1 calc R U P . .
H3C H 0.3257 0.7885 0.7177 0.163 Uiso 0.5 1 calc R U P . .
C2 C 0.2500 0.6062(7) 0.8286(5) 0.1193(17) Uani 1 2 d S TU P . .
H2A H 0.3249 0.6366 0.8659 0.179 Uiso 0.5 1 calc R U P B .
H2B H 0.1734 0.6342 0.8654 0.179 Uiso 0.5 1 calc R U P . .
H2C H 0.2518 0.5344 0.8424 0.179 Uiso 1 2 calc R U P . .
F1 F 0.1377(10) 0.5530(8) 0.5026(6) 0.127(2) Uani 0.25 1 d D U P B 1
F1' F 0.1006(8) 0.6064(8) 0.5071(6) 0.121(2) Uani 0.25 1 d D U P B 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
Cd1 N1 2.284(4) . ?
Cd1 N2 2.393(5) 7_655 ?
Cd1 N2 2.393(5) . ?
Cd1 S1 2.7340(13) . ?
Cd1 S1 2.7340(13) 7_655 ?
Cd1 S2 2.7375(13) . ?
S2 C5 1.615(5) 2 ?
S1 C4 1.612(4) 8_565 ?
N1 C5 1.180(6) . ?
N2 C4 1.164(7) . ?
P1 C2 1.696(6) . ?
P1 C1 1.735(5) . ?
P1 C1 1.735(5) 7_655 ?
P1 C3 1.782(7) . ?
C5 S2 1.615(5) 2_554 ?
C4 S1 1.612(4) 8_566 ?
C1 F1 1.400(8) . ?
C1 F1' 1.398(8) . ?

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 Cd1 N2 91.78(13) . 7_655 ?
N1 Cd1 N2 91.78(13) . . ?
N2 Cd1 N2 87.4(3) 7_655 . ?
N1 Cd1 S1 92.48(8) . . ?
N2 Cd1 S1 174.61(13) 7_655 . ?
N2 Cd1 S1 89.18(13) . . ?
N1 Cd1 S1 92.48(8) . 7_655 ?
N2 Cd1 S1 89.18(13) 7_655 7_655 ?
N2 Cd1 S1 174.61(13) . 7_655 ?
S1 Cd1 S1 93.92(6) . 7_655 ?
N1 Cd1 S2 177.29(12) . . ?
N2 Cd1 S2 90.18(11) 7_655 . ?
N2 Cd1 S2 90.18(11) . . ?
S1 Cd1 S2 85.67(3) . . ?
S1 Cd1 S2 85.67(3) 7_655 . ?
C5 S2 Cd1 96.39(16) 2 . ?
C4 S1 Cd1 99.55(15) 8_565 . ?
C5 N1 Cd1 154.7(4) . . ?
C4 N2 Cd1 139.1(4) . . ?
C2 P1 C1 100.9(2) . . ?
C2 P1 C1 100.9(2) . 7_655 ?
C1 P1 C1 114.4(4) . 7_655 ?
C2 P1 C3 100.0(4) . . ?
C1 P1 C3 117.9(2) . . ?
C1 P1 C3 117.9(2) 7_655 . ?
N1 C5 S2 179.7(4) . 2_554 ?
N2 C4 S1 174.3(4) . 8_566 ?
F1 C1 P1 99.3(5) . . ?
F1' C1 P1 98.5(5) . . ?

_refine_diff_density_max         3.201
_refine_diff_density_min         -4.314
_refine_diff_density_rms         0.237


# start Validation Reply Form
_vrf_PLAT084_new                 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE:At 333K, the molecules are in a highly disordered state, causing the
value of wR2 too high.
;
# end Validation Reply Form

