# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CdH2O
_database_code_depnum_ccdc_archive 'CCDC 1892274'
loop_
_audit_author_name
_audit_author_address
'Ania Sergeenko'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA
_chemical_formula_moiety         'C2 H3 Cd0.50 N2 O1.50 Pt0.50'
_chemical_formula_sum            'C2 H3 Cd0.50 N2 O1.50 Pt0.50'
_chemical_formula_weight         232.81
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -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+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, 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+1/2'
'-x+1/2, y+1/2, z+1/2'
#------------------------------------------------
_cell_length_a                   9.9234(5)
_cell_length_b                   10.0937(5)
_cell_length_c                   10.7045(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1072.20(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    8301
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      30.70
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.025

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.884

# Non-dispersive F(000): 
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    14.999
_shelx_estimated_absorpt_T_min   0.114
_shelx_estimated_absorpt_T_max   0.706

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   '(Sheldrick , 1996)'

#=============================================================================
# 7. EXPERIMENTAL DATA
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'

_diffrn_reflns_number            15423
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         30.704
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000

#==========================================================================
# 8. REFINEMENT DATA

_reflns_number_total             970
_reflns_number_gt                873
_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.
;

_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)+(0.0165P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         970
_refine_ls_number_parameters     50
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0318
_refine_ls_wR_factor_gt          0.0306
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.556
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.144

#========================================================== 
# 9. General computing 

_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Pt1 Pt 0.500000 0.33493(2) 0.000000 0.02239(6) Uani 1 4 d S T P . .
C1 C 0.3003(4) 0.3289(4) 0.000000 0.0301(7) Uani 1 2 d S T P . .
Cd1 Cd 0.500000 0.30867(4) 0.500000 0.02516(8) Uani 1 4 d S T P . .
H1 H 0.302(5) 0.500000 0.436(4) 0.063(16) Uiso 1 2 d S . P . .
O1 O 0.3466(4) 0.500000 0.500000 0.0352(9) Uani 1 4 d S T P . .
N1 N 0.1864(3) 0.3219(4) 0.000000 0.0456(9) Uani 1 2 d S T P . .
H2 H 0.132(13) 0.421(7) 0.265(7) 0.37(9) Uiso 1 1 d D . . . .
C2 C 0.500000 0.3311(4) 0.1848(3) 0.0312(8) Uani 1 2 d S T P . .
O2 O 0.1685(5) 0.500000 0.2971(5) 0.0944(14) Uani 1 2 d DS T P . .
N2 N 0.500000 0.3259(4) 0.2914(3) 0.0441(9) Uani 1 2 d S T 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
Pt1 C2 1.978(4) . ?
Pt1 C2 1.978(4) 10 ?
Pt1 C1 1.983(4) . ?
Pt1 C1 1.983(4) 3_655 ?
Pt1 Pt1 3.3324(4) 11_565 ?
C1 N1 1.132(5) . ?
Cd1 N2 2.240(4) 10_556 ?
Cd1 N2 2.240(4) . ?
Cd1 N1 2.271(3) 13 ?
Cd1 N1 2.271(3) 15 ?
Cd1 O1 2.459(2) . ?
Cd1 O1 2.459(2) 9_666 ?
O1 H1 0.82(4) . ?
C2 N2 1.142(5) . ?
O2 H2 0.94(2) . ?

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
C2 Pt1 C2 177.7(2) . 10 ?
C2 Pt1 C1 89.966(4) . . ?
C2 Pt1 C1 89.966(4) 10 . ?
C2 Pt1 C1 89.966(4) . 3_655 ?
C2 Pt1 C1 89.966(4) 10 3_655 ?
C1 Pt1 C1 176.5(2) . 3_655 ?
C2 Pt1 Pt1 91.13(11) . 11_565 ?
C2 Pt1 Pt1 91.13(11) 10 11_565 ?
C1 Pt1 Pt1 91.75(10) . 11_565 ?
C1 Pt1 Pt1 91.75(10) 3_655 11_565 ?
N1 C1 Pt1 178.1(4) . . ?
N2 Cd1 N2 171.10(19) 10_556 . ?
N2 Cd1 N1 92.58(6) 10_556 13 ?
N2 Cd1 N1 92.58(6) . 13 ?
N2 Cd1 N1 92.58(6) 10_556 15 ?
N2 Cd1 N1 92.58(6) . 15 ?
N1 Cd1 N1 109.08(19) 13 15 ?
N2 Cd1 O1 86.51(8) 10_556 . ?
N2 Cd1 O1 86.51(8) . . ?
N1 Cd1 O1 87.22(11) 13 . ?
N1 Cd1 O1 163.70(12) 15 . ?
N2 Cd1 O1 86.51(8) 10_556 9_666 ?
N2 Cd1 O1 86.51(8) . 9_666 ?
N1 Cd1 O1 163.70(12) 13 9_666 ?
N1 Cd1 O1 87.22(11) 15 9_666 ?
O1 Cd1 O1 76.48(14) . 9_666 ?
Cd1 O1 Cd1 103.52(14) 9_666 . ?
Cd1 O1 H1 109.7(19) 9_666 . ?
Cd1 O1 H1 109.7(19) . . ?
Cd1 O1 H1 109.7(19) 9_666 10_556 ?
Cd1 O1 H1 109.7(19) . 10_556 ?
H1 O1 H1 114(7) . 10_556 ?
C1 N1 Cd1 148.1(3) . 13 ?
N2 C2 Pt1 178.5(4) . . ?
C2 N2 Cd1 178.2(4) . . ?

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
_geom_hbond_publ_flag
O1 H1 O2 0.82(4) 1.99(4) 2.800(5) 171(5) . yes

_shelxl_version_number           2014/6




# start Validation Reply Form
_vrf_PLAT420_CdH2O               
;
PROBLEM: D-H Without Acceptor       O2     --  H2     ...     Please Check 
RESPONSE: The free water is too far from other groups to participate in hydrogen bonding, except for with O1.
;
_vrf_PLAT241_CdH2O               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N2 Check 
RESPONSE: It is known to be nitrogen.
;
_vrf_PLAT975_CdH2O               
;
PROBLEM: Check Calcd Residual Density  0.67A From      O2       0.53 eA-3  
RESPONSE: It is possible that the free water is disordered, but modelling it as such resulted in unstable refinements, therefore only the one orientation was modelled.
;
_vrf_PLAT978_CdH2O               
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Note  
RESPONSE: There are no C-C bonds.
;
####################################################################### 
# 
# 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_mo_Cd_PtCN4_DMSO_080217_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1892275'
loop_
_audit_author_name
_audit_author_address
'Ania Sergeenko'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA
_chemical_formula_moiety         'C12 H24 Cd N4 O4 Pt S4'
_chemical_formula_sum            'C12 H24 Cd N4 O4 Pt S4'
_chemical_formula_weight         724.08
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
#------------------------------------------------
_cell_length_a                   7.5618(10)
_cell_length_b                   9.2109(11)
_cell_length_c                   9.4735(10)
_cell_angle_alpha                69.236(6)
_cell_angle_beta                 76.287(7)
_cell_angle_gamma                85.858(8)
_cell_volume                     599.34(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      36.44
_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.070

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006

# Non-dispersive F(000): 
_exptl_crystal_F_000             346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_absorpt_coefficient_mu    7.086
_shelx_estimated_absorpt_T_min   0.391
_shelx_estimated_absorpt_T_max   0.637

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   '(Sheldrick , 1996)'

#=============================================================================
# 7. EXPERIMENTAL DATA
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'

_diffrn_reflns_number            34714
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000

#==========================================================================
# 8. REFINEMENT DATA

_reflns_number_total             4583
_reflns_number_gt                4458
_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.
;

_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)+(0.0120P)²+0.1255P] 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         4583
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0132
_refine_ls_wR_factor_ref         0.0279
_refine_ls_wR_factor_gt          0.0274
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.077

#========================================================== 
# 9. General computing 

_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
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
Pt1 Pt 1.000000 1.000000 0.000000 0.01348(2) Uani 1 2 d S . P . .
S1 S 0.90068(5) 0.62331(5) 0.80151(5) 0.02585(8) Uani 1 1 d . . . . .
O1 O 0.81751(15) 0.55667(13) 0.70629(12) 0.0218(2) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.500000 0.500000 0.01349(3) Uani 1 2 d S . P . .
C1 C 0.96986(19) 0.82958(16) 0.20322(16) 0.0175(2) Uani 1 1 d . . . . .
N1 N 0.95247(18) 0.73134(15) 0.32164(15) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.6408(2) 1.1504(2) 0.13307(18) 0.0367(4) Uani 1 1 d . . . . .
S2 S 0.66391(5) 0.24326(4) 0.57113(4) 0.02051(7) Uani 1 1 d . . . . .
O2 O 0.75278(15) 0.39919(13) 0.46442(12) 0.0239(2) Uani 1 1 d . . . . .
C2 C 0.7720(2) 1.09640(17) 0.08285(17) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.4881(2) 0.2202(2) 0.4842(2) 0.0290(3) Uani 1 1 d . . . . .
H6A H 0.413403 0.310893 0.466675 0.043 Uiso 1 1 calc R U . . .
H6B H 0.414674 0.130727 0.551985 0.043 Uiso 1 1 calc R U . . .
H6C H 0.541333 0.206667 0.387184 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5258(2) 0.2787(2) 0.73622(18) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.443809 0.361732 0.703175 0.045 Uiso 1 1 calc R U . . .
H5B H 0.602126 0.306959 0.790450 0.045 Uiso 1 1 calc R U . . .
H5C H 0.457269 0.186443 0.803893 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7325(3) 0.5938(3) 0.9764(2) 0.0445(5) Uani 1 1 d . . . . .
H4A H 0.620209 0.639332 0.952265 0.067 Uiso 1 1 calc R U . . .
H4B H 0.772448 0.641700 1.038610 0.067 Uiso 1 1 calc R U . . .
H4C H 0.714137 0.484496 1.032548 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8795(4) 0.8276(2) 0.7161(3) 0.0518(6) Uani 1 1 d . . . . .
H3A H 0.954627 0.862924 0.612928 0.078 Uiso 1 1 calc R U . . .
H3B H 0.917485 0.878015 0.777098 0.078 Uiso 1 1 calc R U . . .
H3C H 0.754777 0.852105 0.712000 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
Pt1 C1 1.9808(13) . ?
Pt1 C1 1.9808(13) 2_775 ?
Pt1 C2 2.0024(15) . ?
Pt1 C2 2.0024(15) 2_775 ?
S1 O1 1.5177(11) . ?
S1 C3 1.777(2) . ?
S1 C4 1.7796(19) . ?
O1 Cd1 2.3101(10) . ?
Cd1 N1 2.2692(12) . ?
Cd1 N1 2.2692(12) 2_766 ?
Cd1 O2 2.2896(11) 2_766 ?
Cd1 O2 2.2896(11) . ?
C1 N1 1.1498(18) . ?
N2 C2 1.153(2) . ?
S2 O2 1.5246(11) . ?
S2 C6 1.7818(16) . ?
S2 C5 1.7836(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
C1 Pt1 C1 180.0 . 2_775 ?
C1 Pt1 C2 89.55(6) . . ?
C1 Pt1 C2 90.45(6) 2_775 . ?
C1 Pt1 C2 90.45(6) . 2_775 ?
C1 Pt1 C2 89.55(6) 2_775 2_775 ?
C2 Pt1 C2 180.0 . 2_775 ?
O1 S1 C3 104.44(9) . . ?
O1 S1 C4 105.19(9) . . ?
C3 S1 C4 98.25(12) . . ?
S1 O1 Cd1 120.26(6) . . ?
N1 Cd1 N1 180.0 . 2_766 ?
N1 Cd1 O2 90.86(5) . 2_766 ?
N1 Cd1 O2 89.14(5) 2_766 2_766 ?
N1 Cd1 O2 89.14(5) . . ?
N1 Cd1 O2 90.86(5) 2_766 . ?
O2 Cd1 O2 180.0 2_766 . ?
N1 Cd1 O1 85.95(5) . 2_766 ?
N1 Cd1 O1 94.05(5) 2_766 2_766 ?
O2 Cd1 O1 90.03(4) 2_766 2_766 ?
O2 Cd1 O1 89.97(4) . 2_766 ?
N1 Cd1 O1 94.05(5) . . ?
N1 Cd1 O1 85.95(5) 2_766 . ?
O2 Cd1 O1 89.97(4) 2_766 . ?
O2 Cd1 O1 90.03(4) . . ?
O1 Cd1 O1 180.0 2_766 . ?
N1 C1 Pt1 179.55(14) . . ?
C1 N1 Cd1 158.44(12) . . ?
O2 S2 C6 104.28(8) . . ?
O2 S2 C5 105.52(8) . . ?
C6 S2 C5 98.80(8) . . ?
S2 O2 Cd1 123.62(6) . . ?
N2 C2 Pt1 178.84(14) . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?


# start Validation Reply Form
_vrf_PLAT978_mo_Cd_PtCN4_DMSO_080217_0m_a 
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Note  
RESPONSE: There are no C-C bonds.
;
# end Validation Reply Form
