# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 2033099'
loop_
_audit_author_name
_audit_author_address
'Wang Yuzhen'
;Southeast University
China
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 Cd N3 S3, C8 H17 F N'
_chemical_formula_sum            'C11 H17 Cd F N4 S3'
_chemical_formula_weight         432.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.9579(13)
_cell_length_b                   10.8069(7)
_cell_length_c                   20.2117(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3267.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    3507
_cell_measurement_theta_min      2.5110
_cell_measurement_theta_max      30.3640

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      283(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93443
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         33.17
_reflns_number_total             6225
_reflns_number_gt                4984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+1.2738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6225
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41523(12) 0.14241(16) 0.70097(8) 0.0445(4) Uani 1 1 d . . .
H1A H 0.4787 0.1384 0.7106 0.053 Uiso 1 1 calc R . .
H1B H 0.3845 0.0903 0.7327 0.053 Uiso 1 1 calc R . .
C2 C 0.38358(13) 0.27454(17) 0.70920(10) 0.0524(4) Uani 1 1 d . . .
H2A H 0.3191 0.2774 0.7044 0.063 Uiso 1 1 calc R . .
H2B H 0.3983 0.3030 0.7534 0.063 Uiso 1 1 calc R . .
C3 C 0.42574(15) 0.35953(19) 0.65917(12) 0.0651(5) Uani 1 1 d . . .
H3A H 0.4896 0.3641 0.6670 0.078 Uiso 1 1 calc R . .
H3B H 0.4011 0.4421 0.6640 0.078 Uiso 1 1 calc R . .
C4 C 0.40872(18) 0.3133(2) 0.58983(11) 0.0730(7) Uani 1 1 d . . .
H4A H 0.4398 0.3657 0.5584 0.088 Uiso 1 1 calc R . .
H4B H 0.3453 0.3176 0.5802 0.088 Uiso 1 1 calc R . .
C5 C 0.44074(16) 0.1807(2) 0.58240(10) 0.0613(5) Uani 1 1 d . . .
H5A H 0.5052 0.1787 0.5875 0.074 Uiso 1 1 calc R . .
H5B H 0.4268 0.1521 0.5381 0.074 Uiso 1 1 calc R . .
C6 C 0.30080(13) 0.0791(2) 0.61985(12) 0.0638(6) Uani 1 1 d . . .
H6A H 0.2728 0.1589 0.6216 0.096 Uiso 1 1 calc R . .
H6B H 0.2752 0.0263 0.6530 0.096 Uiso 1 1 calc R . .
H6C H 0.2915 0.0432 0.5769 0.096 Uiso 1 1 calc R . .
C7 C 0.44468(13) -0.03147(17) 0.62355(10) 0.0513(4) Uani 1 1 d . . .
H7A H 0.4345 -0.0590 0.5785 0.062 Uiso 1 1 calc R . .
H7B H 0.5085 -0.0191 0.6287 0.062 Uiso 1 1 calc R . .
C8 C 0.41673(14) -0.13345(19) 0.66930(12) 0.0631(5) Uani 1 1 d . . .
H8A H 0.4594 -0.2009 0.6664 0.076 Uiso 1 1 calc R . .
H8B H 0.4168 -0.1031 0.7145 0.076 Uiso 1 1 calc R . .
C9 C 0.17716(10) 0.29555(13) 0.48160(7) 0.0351(3) Uani 1 1 d . . .
C10 C 0.37895(10) 0.26527(13) 0.40459(8) 0.0369(3) Uani 1 1 d . . .
C11 C 0.31904(10) -0.20888(13) 0.31403(7) 0.0352(3) Uani 1 1 d . . .
Cd1 Cd 0.230585(8) 0.036260(9) 0.401930(6) 0.03828(4) Uani 1 1 d . . .
F1 F 0.33245(10) -0.17665(15) 0.65353(9) 0.0920(5) Uani 1 1 d . . .
N1 N 0.39893(9) 0.09274(13) 0.63227(6) 0.0400(3) Uani 1 1 d . . .
N2 N 0.29622(11) -0.10723(12) 0.46996(7) 0.0468(3) Uani 1 1 d . . .
N3 N 0.32009(11) -0.31302(13) 0.32769(8) 0.0494(3) Uani 1 1 d . . .
N4 N 0.35258(10) 0.16780(12) 0.41782(9) 0.0498(3) Uani 1 1 d . . .
S1 S 0.08087(3) -0.09799(4) 0.38553(3) 0.04750(10) Uani 1 1 d . . .
S2 S 0.31929(3) -0.06200(4) 0.29388(2) 0.04496(10) Uani 1 1 d . . .
S3 S 0.13666(3) 0.15774(4) 0.49844(2) 0.04507(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0418(9) 0.0562(9) 0.0353(8) -0.0043(7) -0.0022(7) -0.0017(7)
C2 0.0488(10) 0.0572(10) 0.0512(10) -0.0144(8) 0.0013(8) -0.0010(8)
C3 0.0572(12) 0.0536(11) 0.0845(16) -0.0017(10) 0.0105(11) -0.0009(9)
C4 0.0792(16) 0.0742(14) 0.0657(14) 0.0223(11) 0.0188(12) 0.0211(12)
C5 0.0666(13) 0.0743(13) 0.0431(10) 0.0083(9) 0.0173(9) 0.0146(10)
C6 0.0361(9) 0.0784(14) 0.0768(14) -0.0304(11) -0.0146(9) 0.0089(9)
C7 0.0406(9) 0.0564(10) 0.0570(10) -0.0111(8) 0.0063(8) 0.0077(8)
C8 0.0556(12) 0.0541(11) 0.0795(15) -0.0044(10) 0.0026(11) 0.0007(9)
C9 0.0404(8) 0.0331(6) 0.0318(7) -0.0018(5) 0.0016(6) 0.0035(6)
C10 0.0337(7) 0.0322(6) 0.0448(8) -0.0049(6) -0.0027(6) 0.0045(5)
C11 0.0371(7) 0.0358(7) 0.0328(7) -0.0006(5) 0.0037(6) -0.0022(5)
Cd1 0.04469(7) 0.02550(5) 0.04466(7) 0.00148(4) -0.00483(5) -0.00131(4)
F1 0.0752(9) 0.0904(10) 0.1104(12) -0.0055(9) 0.0044(9) -0.0309(8)
N1 0.0322(6) 0.0514(7) 0.0365(7) -0.0068(6) 0.0003(5) 0.0036(5)
N2 0.0609(9) 0.0334(6) 0.0463(8) -0.0031(5) -0.0100(7) 0.0018(6)
N3 0.0640(10) 0.0371(7) 0.0472(8) 0.0035(6) 0.0072(7) -0.0017(6)
N4 0.0466(8) 0.0327(6) 0.0700(10) -0.0048(6) -0.0005(7) -0.0003(6)
S1 0.0416(2) 0.03250(18) 0.0684(3) 0.00354(17) -0.00688(19) -0.00034(15)
S2 0.0565(3) 0.03332(17) 0.0450(2) 0.00673(15) 0.00658(19) -0.00167(16)
S3 0.0517(2) 0.03518(18) 0.0483(2) 0.00390(16) 0.00534(19) -0.00581(16)

_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 1.509(2) . ?
C1 C2 1.514(2) . ?
C2 C3 1.505(3) . ?
C3 C4 1.509(3) . ?
C4 C5 1.518(3) . ?
C5 N1 1.520(2) . ?
C6 N1 1.496(2) . ?
C7 C8 1.498(3) . ?
C7 N1 1.517(2) . ?
C8 F1 1.382(3) . ?
C9 N2 1.1480(19) 8_665 ?
C9 S3 1.6435(15) . ?
C10 N4 1.156(2) . ?
C10 S1 1.6413(16) 8_665 ?
C11 N3 1.1589(19) . ?
C11 S2 1.6387(15) . ?
Cd1 N2 2.2932(14) . ?
Cd1 N4 2.3353(15) . ?
Cd1 N3 2.3408(14) 8_665 ?
Cd1 S1 2.6888(5) . ?
Cd1 S3 2.7391(5) . ?
Cd1 S2 2.7671(5) . ?
N2 C9 1.1479(19) 8_655 ?
N3 Cd1 2.3407(14) 8_655 ?
S1 C10 1.6412(16) 8_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
N1 C1 C2 112.72(14) . . ?
C3 C2 C1 111.77(16) . . ?
C2 C3 C4 110.56(18) . . ?
C3 C4 C5 110.55(19) . . ?
C4 C5 N1 113.26(16) . . ?
C8 C7 N1 116.96(15) . . ?
F1 C8 C7 111.15(19) . . ?
N2 C9 S3 178.64(15) 8_665 . ?
N4 C10 S1 178.42(15) . 8_665 ?
N3 C11 S2 178.91(16) . . ?
N2 Cd1 N4 89.69(5) . . ?
N2 Cd1 N3 173.47(6) . 8_665 ?
N4 Cd1 N3 85.27(6) . 8_665 ?
N2 Cd1 S1 93.76(4) . . ?
N4 Cd1 S1 174.99(4) . . ?
N3 Cd1 S1 91.53(4) 8_665 . ?
N2 Cd1 S3 96.70(4) . . ?
N4 Cd1 S3 90.63(4) . . ?
N3 Cd1 S3 87.53(4) 8_665 . ?
S1 Cd1 S3 85.364(15) . . ?
N2 Cd1 S2 90.48(4) . . ?
N4 Cd1 S2 88.14(4) . . ?
N3 Cd1 S2 85.21(4) 8_665 . ?
S1 Cd1 S2 95.453(15) . . ?
S3 Cd1 S2 172.708(13) . . ?
C6 N1 C1 110.37(14) . . ?
C6 N1 C7 109.62(15) . . ?
C1 N1 C7 110.41(13) . . ?
C6 N1 C5 110.74(17) . . ?
C1 N1 C5 108.73(14) . . ?
C7 N1 C5 106.91(13) . . ?
C9 N2 Cd1 152.91(13) 8_655 . ?
C11 N3 Cd1 145.49(13) . 8_655 ?
C10 N4 Cd1 142.13(14) . . ?
C10 S1 Cd1 98.73(5) 8_655 . ?
C11 S2 Cd1 100.05(5) . . ?
C9 S3 Cd1 95.60(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        33.17
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_pbca
_database_code_depnum_ccdc_archive 'CCDC 2033100'
loop_
_audit_author_name
_audit_author_address
'Wang Yuzhen'
;Southeast University
China
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 Cd N3 S3, C8 F N'
_chemical_formula_sum            'C11 H0 Cd F N4 S3'
_chemical_formula_weight         415.73

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'
O O 0.0106 0.0060 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   16.4557(13)
_cell_length_b                   10.7894(5)
_cell_length_c                   19.3242(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3431.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    333(2)
_cell_measurement_reflns_used    3507
_cell_measurement_theta_min      2.5110
_cell_measurement_theta_max      30.3640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      333(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16283
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3030
_reflns_number_gt                1607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3030
_refine_ls_number_parameters     217
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1446
_refine_ls_wR_factor_ref         0.4452
_refine_ls_wR_factor_gt          0.4167
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.009

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.32808(5) 0.1635(9) 0.6354(3) 0.370(3) Uani 1 1 d DU . .
Cd1 Cd 0.23279(3) 1.00459(2) 0.38288(3) 0.1229(2) Uani 1 1 d DU . .
S1 S 0.09194(11) 0.87120(12) 0.37972(9) 0.1521(7) Uani 1 1 d U . .
C9 C 0.1886(3) 1.2615(3) 0.4678(2) 0.1090(14) Uani 1 1 d U . .
N2 N 0.2890(3) 0.8736(3) 0.4649(3) 0.1633(13) Uani 1 1 d U . .
C11 C 0.31442(19) 0.75133(9) 0.29628(16) 0.1183(14) Uani 1 1 d DU . .
N4 N 0.3420(3) 1.1359(3) 0.3858(2) 0.1337(13) Uani 1 1 d U A .
C10 C 0.3677(3) 1.2353(3) 0.3816(2) 0.1013(14) Uani 1 1 d U . .
N3 N 0.33714(17) 0.6437(2) 0.27623(17) 0.0903(10) Uani 1 1 d U A .
N1 N 0.41807(5) 0.17434(8) 0.62471(3) 0.3740(16) Uani 1 1 d DU B .
C5 C 0.44356(13) 0.19706(9) 0.55127(5) 0.389(2) Uani 1 1 d DU . .
C4 C 0.41518(18) 0.32483(8) 0.57011(7) 0.370(2) Uani 1 1 d DU . .
C1 C 0.4311(2) 0.22324(8) 0.69652(5) 0.377(2) Uani 1 1 d DU . .
C2 C 0.4108(2) 0.35838(8) 0.69068(5) 0.378(3) Uani 1 1 d DU . .
C7 C 0.45905(8) 0.05114(5) 0.6335(3) 0.3920(18) Uani 1 1 d DU . .
C3 C 0.4203(5) 0.42582(11) 0.62327(5) 0.372(3) Uani 1 1 d DU . .
S2A S 0.31835(13) 0.89375(10) 0.28040(9) 0.1689(12) Uani 0.50 1 d PDU A 1
C8A C 0.42694(10) -0.07808(9) 0.62489(6) 0.3993(19) Uani 0.50 1 d PDU B 1
F1A F 0.46117(15) -0.1226(3) 0.56459(7) 0.408(3) Uani 0.50 1 d PDU B 1
S3A S 0.1604(2) 1.1294(2) 0.49157(19) 0.1550(11) Uani 0.50 1 d PU A 1
S2B S 0.28453(15) 0.88059(12) 0.26949(8) 0.1859(13) Uani 0.50 1 d PDU A 2
C8B C 0.42406(10) -0.07655(9) 0.62602(6) 0.3988(18) Uani 0.50 1 d PDU B 2
F1B F 0.45518(16) -0.0218(2) 0.56717(7) 0.4039(18) Uani 0.50 1 d PDU B 2
S3B S 0.1595(2) 1.1300(2) 0.4920(2) 0.1546(12) Uani 0.50 1 d PU A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C6 0.383(3) 0.341(6) 0.387(6) 0.028(4) 0.004(3) -0.004(3)
Cd1 0.1386(4) 0.0634(2) 0.1666(5) -0.00065(16) -0.0262(2) -0.00286(15)
S1 0.1357(10) 0.0784(7) 0.2423(17) -0.0039(7) -0.0323(10) 0.0060(7)
C9 0.136(3) 0.0883(17) 0.103(3) 0.0002(16) 0.012(2) 0.011(2)
N2 0.154(3) 0.108(2) 0.228(2) 0.039(2) -0.033(3) 0.0039(19)
C11 0.131(3) 0.1130(17) 0.111(3) -0.0279(18) 0.006(2) -0.017(2)
N4 0.143(2) 0.0848(17) 0.174(3) 0.0034(16) 0.006(2) 0.0028(18)
C10 0.087(2) 0.086(2) 0.131(3) 0.005(2) 0.002(2) 0.0142(18)
N3 0.0872(17) 0.0548(11) 0.129(2) -0.0079(14) 0.0243(17) -0.0061(13)
N1 0.379(4) 0.3721(17) 0.371(2) 0.016(2) -0.005(4) -0.001(4)
C5 0.393(5) 0.396(3) 0.378(2) 0.005(3) 0.014(3) 0.009(4)
C4 0.371(6) 0.378(2) 0.361(3) 0.017(2) 0.015(5) -0.014(3)
C1 0.395(5) 0.366(3) 0.370(3) 0.022(2) -0.001(4) 0.004(4)
C2 0.398(7) 0.375(3) 0.360(3) 0.017(3) 0.007(6) 0.013(5)
C7 0.395(4) 0.3828(19) 0.398(3) 0.0026(19) -0.003(5) 0.013(2)
C3 0.380(8) 0.366(3) 0.369(4) 0.026(2) 0.000(6) -0.008(6)
S2A 0.170(2) 0.1051(15) 0.232(2) 0.0000(18) -0.029(2) 0.0040(17)
C7A 0.409(4) 0.382(2) 0.407(3) -0.006(3) -0.005(3) 0.012(3)
F1A 0.414(6) 0.397(4) 0.414(4) -0.012(3) -0.005(4) 0.008(5)
S3A 0.188(2) 0.1088(14) 0.168(2) 0.0142(15) 0.0180(19) -0.0254(16)
S2B 0.219(3) 0.1117(17) 0.227(2) -0.0264(17) -0.038(2) -0.0054(19)
C8B 0.409(4) 0.382(2) 0.406(3) -0.010(3) -0.004(3) 0.013(3)
F1B 0.414(4) 0.389(3) 0.409(3) -0.007(2) -0.006(3) 0.009(3)
S3B 0.183(2) 0.1095(15) 0.171(2) 0.0146(16) 0.022(2) -0.0231(17)

_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
C6 N1 1.4998(14) . ?
Cd1 N4 2.289(5) . ?
Cd1 N2 2.316(5) . ?
Cd1 S2B 2.7048(15) . ?
Cd1 S2A 2.7082(16) . ?
Cd1 S3B 2.781(4) . ?
Cd1 S3A 2.765(3) . ?
Cd1 S1 2.7289(17) . ?
S1 C10 1.610(4) 8_655 ?
C9 N2 1.265(5) 8_665 ?
C9 S3A 1.568(5) . ?
C9 S3B 1.569(5) . ?
N2 C9 1.265(5) 8_655 ?
C11 N3 1.280(3) . ?
C11 S2B 1.5668(19) . ?
C11 S2A 1.5682(15) . ?
N4 C10 1.156(5) . ?
C10 S1 1.610(4) 8_665 ?
N1 C1 1.4999(12) . ?
N1 C5 1.5001(12) . ?
N1 C7 1.5002(12) . ?
N1 C4 1.9369(13) . ?
C5 C4 1.5003(14) . ?
C4 C3 1.4999(13) . ?
C1 C2 1.5001(14) . ?
C2 C3 1.5002(14) . ?
C7 F1B 1.505(5) . ?
C7 C8B 1.5001(12) . ?
C7 C8A 1.5002(12) . ?
C8A F1A 1.3802(16) . ?
C8B F1B 1.3801(16) . ?

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
N4 Cd1 N2 92.68(15) . . ?
N4 Cd1 S2B 94.54(12) . . ?
N2 Cd1 S2B 97.27(14) . . ?
N4 Cd1 S2A 83.29(11) . . ?
N2 Cd1 S2A 91.32(14) . . ?
S2B Cd1 S2A 12.98(7) . . ?
N4 Cd1 S3B 91.18(13) . . ?
N2 Cd1 S3B 87.21(15) . . ?
S2B Cd1 S3B 172.56(10) . . ?
S2A Cd1 S3B 174.21(9) . . ?
N4 Cd1 S3A 91.04(13) . . ?
N2 Cd1 S3A 87.12(15) . . ?
S2B Cd1 S3A 172.72(10) . . ?
S2A Cd1 S3A 174.05(9) . . ?
S3B Cd1 S3A 0.17(13) . . ?
N4 Cd1 S1 173.61(11) . . ?
N2 Cd1 S1 91.87(11) . . ?
S2B Cd1 S1 89.33(6) . . ?
S2A Cd1 S1 101.09(5) . . ?
S3B Cd1 S1 84.57(8) . . ?
S3A Cd1 S1 84.71(8) . . ?
C10 S1 Cd1 97.46(18) 8_655 . ?
N2 C9 S3A 165.5(5) 8_665 . ?
N2 C9 S3B 165.1(5) 8_665 . ?
S3A C9 S3B 0.7(2) . . ?
C9 N2 Cd1 136.9(4) 8_655 . ?
N3 C11 S2B 143.1(3) . . ?
N3 C11 S2A 144.9(3) . . ?
S2B C11 S2A 22.51(12) . . ?
C10 N4 Cd1 149.3(4) . . ?
N4 C10 S1 176.0(5) . 8_665 ?
C6 N1 C1 92.4(3) . . ?
C6 N1 C5 114.8(3) . . ?
C1 N1 C5 141.07(12) . . ?
C6 N1 C7 111.1(4) . . ?
C1 N1 C7 98.20(19) . . ?
C5 N1 C7 97.25(19) . . ?
C6 N1 C4 96.6(3) . . ?
C1 N1 C4 102.28(7) . . ?
C5 N1 C4 49.80(6) . . ?
C7 N1 C4 144.63(18) . . ?
N1 C5 C4 80.42(8) . . ?
C3 C4 C5 144.7(2) . . ?
C3 C4 N1 103.56(9) . . ?
C5 C4 N1 49.79(5) . . ?
N1 C1 C2 103.91(10) . . ?
C3 C2 C1 120.91(15) . . ?
F1B C7 C8B 54.67(12) . . ?
F1B C7 C8A 53.48(13) . . ?
C8B C7 C8A 2.09(9) . . ?
F1B C7 N1 110.3(3) . . ?
C8B C7 N1 129.08(13) . . ?
C8A C7 N1 130.75(14) . . ?
C4 C3 C2 103.68(11) . . ?
C11 S2A Cd1 105.56(14) . . ?
F1A C8A C7 105.9(2) . . ?
C9 S3A Cd1 95.3(2) . . ?
C11 S2B Cd1 105.75(13) . . ?
F1B C8B C7 62.9(2) . . ?
C8B F1B C7 62.47(13) . . ?
C9 S3B Cd1 94.7(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.365
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.266

# start Validation Reply Form
_vrf_PLAT084_pbca                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: This is due to the disordered structure at high temperature.
;
_vrf_PLAT230_pbca                
;
PROBLEM: Hirshfeld Test Diff for    N3       --C11       .       16.0 s.u.  
RESPONSE: This is due to the disordered structure at high temperature.
;
_vrf_PLAT260_pbca                
;
PROBLEM: Large Average Ueq of Residue Including       F1A      0.386 Check 
RESPONSE: This is due to the disordered structure at high temperature.
;
# end Validation Reply Form
