# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Mn[Pt(SCN)6]
_database_code_depnum_ccdc_archive 'CCDC 1949922'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Tabe'
;Osaka City University
Japan
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-3-19
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_chemical_formula_moiety         'C6 Mn N6 Pt S6'
_chemical_formula_sum            'C6 Mn N6 Pt S6'
_chemical_formula_weight         598.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   6.9591(5)
_cell_length_b                   7.2934(6)
_cell_length_c                   9.0676(9)
_cell_angle_alpha                76.040(12)
_cell_angle_beta                 72.399(11)
_cell_angle_gamma                66.785(10)
_cell_volume                     399.23(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1781
_cell_measurement_theta_min      2.3797
_cell_measurement_theta_max      27.4619

_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 150(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_F_000             277
_exptl_special_details           ?

_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_coefficient_mu    10.319
_exptl_absorpt_correction_T_max  0.6984
_exptl_absorpt_correction_T_min  0.6323
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.626

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      150(2)
_diffrn_source_power             10.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           200.0000


_diffrn_reflns_number            3939
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.990

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1184
	          2theta: 10.0253
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1184
	          2theta: 10.0253
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1184
	          2theta: 10.0253
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1184
	          2theta: 10.0253

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             1765
_reflns_number_gt                1685
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+1.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1765
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         2.163
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.302

_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.
;


#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 1.0000 0.0000 1.0000 0.01301(13) Uani 1 2 d S . P . .
S1 S 0.9429(3) -0.1112(2) 0.7959(2) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.8206(12) 0.0997(11) 0.6875(8) 0.0181(16) Uani 1 1 d . . . . .
N1 N 0.7346(10) 0.2372(9) 0.6089(7) 0.0238(14) Uani 1 1 d . . . . .
S2 S -0.1173(3) 0.3498(2) 0.9023(2) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.0944(12) 0.3831(10) 0.7675(8) 0.0176(16) Uani 1 1 d . . . . .
N2 N 0.2341(10) 0.4167(8) 0.6733(7) 0.0250(15) Uani 1 1 d . . . . .
S3 S 0.6256(3) 0.0630(3) 0.1068(2) 0.0170(4) Uani 1 1 d . . . . .
C3 C 0.5614(11) 0.2075(10) 0.2452(8) 0.0168(15) Uani 1 1 d . . . . .
N3 N 0.5121(10) 0.3082(9) 0.3403(7) 0.0242(15) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0143(3) Uani 1 2 d S . P . .




#--------------MOLECULAR GEOMETRY------------------
_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 S1 2.3797(18) 2_757 ?
Pt1 S1 2.3797(18) . ?
Pt1 S2 2.3799(16) 2_657 ?
Pt1 S2 2.3799(16) 1_655 ?
Pt1 S3 2.3840(17) 2_756 ?
Pt1 S3 2.3840(17) 1_556 ?
S1 C1 1.674(7) . ?
C1 N1 1.145(9) . ?
N1 Mn1 2.215(6) . ?
S2 C2 1.665(7) . ?
S2 Pt1 2.3799(16) 1_455 ?
C2 N2 1.149(8) . ?
N2 Mn1 2.220(6) . ?
S3 C3 1.677(8) . ?
S3 Pt1 2.3840(17) 1_554 ?
C3 N3 1.153(9) . ?
N3 Mn1 2.207(6) . ?
Mn1 N3 2.207(6) 2_666 ?
Mn1 N1 2.215(6) 2_666 ?
Mn1 N2 2.220(6) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.00(7) 2_757 . ?
S1 Pt1 S2 96.55(6) 2_757 2_657 ?
S1 Pt1 S2 83.45(6) . 2_657 ?
S1 Pt1 S2 83.45(6) 2_757 1_655 ?
S1 Pt1 S2 96.55(6) . 1_655 ?
S2 Pt1 S2 180.0 2_657 1_655 ?
S1 Pt1 S3 84.14(6) 2_757 2_756 ?
S1 Pt1 S3 95.86(6) . 2_756 ?
S2 Pt1 S3 83.62(6) 2_657 2_756 ?
S2 Pt1 S3 96.38(6) 1_655 2_756 ?
S1 Pt1 S3 95.86(6) 2_757 1_556 ?
S1 Pt1 S3 84.14(6) . 1_556 ?
S2 Pt1 S3 96.38(6) 2_657 1_556 ?
S2 Pt1 S3 83.62(6) 1_655 1_556 ?
S3 Pt1 S3 180.0 2_756 1_556 ?
C1 S1 Pt1 105.1(2) . . ?
N1 C1 S1 176.0(7) . . ?
C1 N1 Mn1 166.5(6) . . ?
C2 S2 Pt1 104.7(2) . 1_455 ?
N2 C2 S2 176.4(7) . . ?
C2 N2 Mn1 175.8(6) . . ?
C3 S3 Pt1 104.0(2) . 1_554 ?
N3 C3 S3 178.3(7) . . ?
C3 N3 Mn1 165.8(6) . . ?
N3 Mn1 N3 180.0 2_666 . ?
N3 Mn1 N1 90.8(2) 2_666 . ?
N3 Mn1 N1 89.2(2) . . ?
N3 Mn1 N1 89.2(2) 2_666 2_666 ?
N3 Mn1 N1 90.8(2) . 2_666 ?
N1 Mn1 N1 180.0(3) . 2_666 ?
N3 Mn1 N2 90.6(2) 2_666 2_666 ?
N3 Mn1 N2 89.4(2) . 2_666 ?
N1 Mn1 N2 90.6(2) . 2_666 ?
N1 Mn1 N2 89.4(2) 2_666 2_666 ?
N3 Mn1 N2 89.4(2) 2_666 . ?
N3 Mn1 N2 90.6(2) . . ?
N1 Mn1 N2 89.4(2) . . ?
N1 Mn1 N2 90.6(2) 2_666 . ?
N2 Mn1 N2 180.0 2_666 . ?




_chemical_name_systematic        {Mn[Pt(SCN)6]}n
_chemical_name_common            'Manganese Hexathiocyanatoplatinate (IV)'
####################################################################### 
# 
# 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_Co[Pt(SCN)6]
_database_code_depnum_ccdc_archive 'CCDC 1949923'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Tabe'
;Osaka City University
Japan
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-3-2
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_chemical_formula_moiety         'C8 H8 Co N6 O2 Pt S6'
_chemical_formula_sum            'C8 H8 Co N6 O2 Pt S6'
_chemical_formula_weight         666.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   36.5312(16)
_cell_length_b                   8.5217(2)
_cell_length_c                   13.7907(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.9727(15)
_cell_angle_gamma                90
_cell_volume                     4034.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4387
_cell_measurement_theta_min      2.3728
_cell_measurement_theta_max      27.4739

_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_description       Block
_exptl_crystal_colour            'intense orange'
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_F_000             2520
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    8.383
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7761
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.633

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000


_diffrn_reflns_number            14168
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.984

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2307
	          2theta: 24.9184
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2307
	          2theta: 24.9184
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2307
	          2theta: 24.9184
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2307
	          2theta: 24.9184
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2307
	          2theta: 24.9184

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             4347
_reflns_number_gt                3790
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+6.6213P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.736
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.170

_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.
;

#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 0.37358(2) 0.77498(2) 0.64211(2) 0.01830(7) Uani 1 1 d . . . . .
S1 S 0.36918(4) 0.9080(2) 0.78880(13) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.40577(18) 1.0362(9) 0.8218(6) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.43204(18) 1.1224(9) 0.8481(6) 0.082(3) Uani 1 1 d . . . . .
S2 S 0.37388(4) 0.6189(2) 0.49934(12) 0.0403(4) Uani 1 1 d . . . . .
C2 C 0.34166(17) 0.7077(8) 0.3964(5) 0.0384(15) Uani 1 1 d . . . . .
N2 N 0.31958(18) 0.7580(8) 0.3242(5) 0.0595(18) Uani 1 1 d . . . . .
S3 S 0.44239(3) 0.80743(17) 0.70793(11) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.45929(13) 0.6879(7) 0.6387(4) 0.0294(13) Uani 1 1 d . . . . .
N3 N 0.47387(12) 0.6078(8) 0.5957(4) 0.0492(16) Uani 1 1 d . . . . .
S4 S 0.37374(4) 0.53005(19) 0.72544(13) 0.0397(4) Uani 1 1 d . . . . .
C4 C 0.41560(14) 0.5364(7) 0.8245(4) 0.0294(13) Uani 1 1 d . . . . .
N4 N 0.44421(12) 0.5348(6) 0.8921(4) 0.0350(12) Uani 1 1 d . . . . .
S5 S 0.30439(3) 0.77831(16) 0.58591(12) 0.0264(3) Uani 1 1 d . . . . .
C5 C 0.29104(12) 0.5905(7) 0.5681(4) 0.0226(11) Uani 1 1 d . . . . .
N5 N 0.27924(11) 0.4647(6) 0.5534(4) 0.0297(11) Uani 1 1 d . . . . .
S6 S 0.37715(4) 1.01125(19) 0.55469(13) 0.0367(4) Uani 1 1 d . . . . .
C6 C 0.33368(14) 1.0942(7) 0.5317(5) 0.0301(13) Uani 1 1 d . . . . .
N6 N 0.30388(12) 1.1511(6) 0.5144(4) 0.0362(12) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.5000 1.0000 0.0271(3) Uani 1 2 d S . P A .
O1 O 0.49919(13) 0.7127(7) 1.0684(5) 0.0656(18) Uani 1 1 d . . . . .
H1O H 0.516(2) 0.768(10) 1.080(7) 0.079 Uiso 1 1 d . U . . .
C7 C 0.4680(4) 0.800(3) 1.081(2) 0.102(8) Uani 0.79(4) 1 d . . P A 1
H7A H 0.4441 0.7373 1.0577 0.153 Uiso 0.79(4) 1 calc R U P A 1
H7B H 0.4642 0.8967 1.0401 0.153 Uiso 0.79(4) 1 calc R U P A 1
H7C H 0.4743 0.8271 1.1540 0.153 Uiso 0.79(4) 1 calc R U P A 1
Co2 Co 0.2500 1.2500 0.5000 0.0205(2) Uani 1 2 d S . P . .
O2 O 0.24238(13) 1.3185(6) 0.3522(3) 0.0446(12) Uani 1 1 d . . . . .
H2O H 0.2233(19) 1.296(8) 0.307(6) 0.05(2) Uiso 1 1 d . . . . .
C8 C 0.2688(2) 1.3917(13) 0.3122(6) 0.086(3) Uani 1 1 d . . . . .
H8A H 0.2722 1.5017 0.3342 0.129 Uiso 1 1 calc R U . . .
H8B H 0.2586 1.3866 0.2367 0.129 Uiso 1 1 calc R U . . .
H8C H 0.2940 1.3377 0.3380 0.129 Uiso 1 1 calc R U . . .
C7B C 0.4734(15) 0.720(10) 1.138(7) 0.102(8) Uani 0.21(4) 1 d . . P A 2
H7D H 0.4746 0.8255 1.1670 0.153 Uiso 0.21(4) 1 calc R U P A 2
H7E H 0.4830 0.6436 1.1944 0.153 Uiso 0.21(4) 1 calc R U P A 2
H7F H 0.4464 0.6948 1.0968 0.153 Uiso 0.21(4) 1 calc R U P A 2




#--------------MOLECULAR GEOMETRY------------------
_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 S1 2.3719(15) . ?
Pt1 S6 2.3730(15) . ?
Pt1 S5 2.3772(12) . ?
Pt1 S2 2.3790(15) . ?
Pt1 S3 2.3793(11) . ?
Pt1 S4 2.3817(16) . ?
S1 C1 1.665(7) . ?
C1 N1 1.164(8) . ?
S2 C2 1.683(7) . ?
C2 N2 1.130(8) . ?
S3 C3 1.653(6) . ?
C3 N3 1.147(7) . ?
N3 Co1 2.088(5) 2_656 ?
S4 C4 1.668(5) . ?
C4 N4 1.138(7) . ?
N4 Co1 2.094(4) . ?
S5 C5 1.667(6) . ?
C5 N5 1.147(7) . ?
N5 Co2 2.120(5) 1_545 ?
S6 C6 1.667(5) . ?
C6 N6 1.140(6) . ?
N6 Co2 2.087(4) . ?
Co1 O1 2.048(6) 5_667 ?
Co1 O1 2.048(6) . ?
Co1 N3 2.088(5) 6_566 ?
Co1 N3 2.088(5) 2_656 ?
Co1 N4 2.094(4) 5_667 ?
O1 C7 1.421(13) . ?
O1 C7B 1.56(7) . ?
O1 H1O 0.74(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Co2 O2 2.046(4) 7_576 ?
Co2 O2 2.046(4) . ?
Co2 N6 2.087(4) 7_576 ?
Co2 N5 2.120(5) 1_565 ?
Co2 N5 2.120(5) 7_566 ?
O2 C8 1.411(7) . ?
O2 H2O 0.79(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S6 93.40(6) . . ?
S1 Pt1 S5 84.15(5) . . ?
S6 Pt1 S5 93.50(5) . . ?
S1 Pt1 S2 173.64(6) . . ?
S6 Pt1 S2 92.14(6) . . ?
S5 Pt1 S2 92.39(5) . . ?
S1 Pt1 S3 89.41(5) . . ?
S6 Pt1 S3 82.01(5) . . ?
S5 Pt1 S3 171.93(5) . . ?
S2 Pt1 S3 94.46(5) . . ?
S1 Pt1 S4 89.83(6) . . ?
S6 Pt1 S4 175.66(5) . . ?
S5 Pt1 S4 89.71(5) . . ?
S2 Pt1 S4 84.81(6) . . ?
S3 Pt1 S4 95.14(5) . . ?
C1 S1 Pt1 105.4(2) . . ?
N1 C1 S1 177.5(9) . . ?
C2 S2 Pt1 104.3(2) . . ?
N2 C2 S2 175.5(7) . . ?
C3 S3 Pt1 105.21(18) . . ?
N3 C3 S3 174.7(5) . . ?
C3 N3 Co1 169.0(6) . 2_656 ?
C4 S4 Pt1 102.6(2) . . ?
N4 C4 S4 177.5(6) . . ?
C4 N4 Co1 169.1(5) . . ?
C5 S5 Pt1 105.16(16) . . ?
N5 C5 S5 175.3(4) . . ?
C5 N5 Co2 169.1(5) . 1_545 ?
C6 S6 Pt1 104.0(2) . . ?
N6 C6 S6 179.0(6) . . ?
C6 N6 Co2 173.6(5) . . ?
O1 Co1 O1 180.0 5_667 . ?
O1 Co1 N3 89.0(3) 5_667 6_566 ?
O1 Co1 N3 91.0(3) . 6_566 ?
O1 Co1 N3 91.0(3) 5_667 2_656 ?
O1 Co1 N3 89.0(3) . 2_656 ?
N3 Co1 N3 180.00(17) 6_566 2_656 ?
O1 Co1 N4 87.8(2) 5_667 . ?
O1 Co1 N4 92.2(2) . . ?
N3 Co1 N4 88.11(17) 6_566 . ?
N3 Co1 N4 91.89(17) 2_656 . ?
O1 Co1 N4 92.2(2) 5_667 5_667 ?
O1 Co1 N4 87.8(2) . 5_667 ?
N3 Co1 N4 91.89(17) 6_566 5_667 ?
N3 Co1 N4 88.11(17) 2_656 5_667 ?
N4 Co1 N4 180.0(3) . 5_667 ?
C7 O1 Co1 131.2(7) . . ?
C7B O1 Co1 115(3) . . ?
C7 O1 H1O 106(7) . . ?
C7B O1 H1O 118(8) . . ?
Co1 O1 H1O 121(7) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 Co2 O2 180.0 7_576 . ?
O2 Co2 N6 89.2(2) 7_576 . ?
O2 Co2 N6 90.8(2) . . ?
O2 Co2 N6 90.8(2) 7_576 7_576 ?
O2 Co2 N6 89.2(2) . 7_576 ?
N6 Co2 N6 180.00(10) . 7_576 ?
O2 Co2 N5 91.10(19) 7_576 1_565 ?
O2 Co2 N5 88.90(19) . 1_565 ?
N6 Co2 N5 88.20(17) . 1_565 ?
N6 Co2 N5 91.80(17) 7_576 1_565 ?
O2 Co2 N5 88.90(19) 7_576 7_566 ?
O2 Co2 N5 91.10(19) . 7_566 ?
N6 Co2 N5 91.80(17) . 7_566 ?
N6 Co2 N5 88.20(17) 7_576 7_566 ?
N5 Co2 N5 180.0(2) 1_565 7_566 ?
C8 O2 Co2 129.6(4) . . ?
C8 O2 H2O 109(5) . . ?
Co2 O2 H2O 121(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C7B H7D 109.5 . . ?
O1 C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
O1 C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S3 C3 N3 -174(7) . . . . ?
S3 C3 N3 Co1 -92(7) . . . 2_656 ?

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
O1 H1O N1 0.74(8) 2.05(8) 2.763(8) 162(10) 5_677
O2 H2O N2 0.79(7) 1.97(7) 2.747(7) 169(7) 4



_chemical_name_systematic        {[Co(CH3OH)2][Pt(SCN)6]}n
_chemical_name_common            
'Cobalt hexathiocyanatoplatinate(IV) dimethanolate'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_Fe[Pt(SCN)6]
_database_code_depnum_ccdc_archive 'CCDC 1949925'
loop_
_audit_author_name
_audit_author_address
'Hiroyasu Tabe'
;Osaka City University
Japan
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-4-13
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_chemical_formula_moiety         'C8 H8 Fe N6 O2 Pt S6'
_chemical_formula_sum            'C8 H8 Fe N6 O2 Pt S6'
_chemical_formula_weight         663.50

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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 '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                   15.6564(5)
_cell_length_b                   7.8934(2)
_cell_length_c                   16.5987(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3863(19)
_cell_angle_gamma                90
_cell_volume                     2051.26(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      2.4542
_cell_measurement_theta_max      27.4778

_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_F_000             1256
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    8.144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7608
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.737

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000


_diffrn_reflns_number            15111
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.991

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2240
	          2theta: 24.9950
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2240
	          2theta: 24.9950
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2240
	          2theta: 24.9950
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2240
	          2theta: 24.9950
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2240
	          2theta: 24.9950

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'



#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             4609
_reflns_number_gt                3940
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4609
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.294
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.138

_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.
;


#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 0.74998(2) 0.75902(2) 0.75519(2) 0.01432(6) Uani 1 1 d . . . . .
S1 S 0.76745(7) 1.05689(14) 0.75664(5) 0.0321(2) Uani 1 1 d . . . . .
C1 C 0.8303(3) 1.0974(6) 0.6780(3) 0.0554(14) Uani 1 1 d . . . . .
N1 N 0.8714(4) 1.1317(6) 0.6236(3) 0.096(2) Uani 1 1 d . . . . .
S2 S 0.90114(6) 0.71147(14) 0.75317(5) 0.0254(2) Uani 1 1 d . . . . .
C2 C 0.9334(2) 0.8299(5) 0.83117(19) 0.0219(8) Uani 1 1 d . . . . .
N2 N 0.95540(18) 0.9111(5) 0.88549(16) 0.0287(8) Uani 1 1 d . . . . .
S3 S 0.73540(7) 0.46142(14) 0.76516(6) 0.0300(2) Uani 1 1 d . . . . .
C3 C 0.6552(3) 0.4157(6) 0.7018(2) 0.0378(10) Uani 1 1 d . . . . .
N3 N 0.6015(3) 0.3749(6) 0.6583(2) 0.0600(12) Uani 1 1 d . . . . .
S4 S 0.75653(6) 0.77689(13) 0.89826(5) 0.0243(2) Uani 1 1 d . . . . .
C4 C 0.6714(2) 0.6684(6) 0.92606(19) 0.0283(9) Uani 1 1 d . . . . .
N4 N 0.6126(2) 0.5943(5) 0.94870(17) 0.0394(10) Uani 1 1 d . . . . .
S5 S 0.59957(6) 0.79951(15) 0.76623(5) 0.0280(2) Uani 1 1 d . . . . .
C5 C 0.5701(2) 0.8824(5) 0.67777(19) 0.0236(8) Uani 1 1 d . . . . .
N5 N 0.54676(18) 0.9365(5) 0.61725(16) 0.0310(8) Uani 1 1 d . . . . .
S6 S 0.73969(6) 0.75204(13) 0.61294(5) 0.0261(2) Uani 1 1 d . . . . .
C6 C 0.8296(2) 0.6569(5) 0.58334(17) 0.0237(8) Uani 1 1 d . . . . .
N6 N 0.88969(19) 0.5953(5) 0.55844(16) 0.0304(8) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 1.0000 0.5000 0.02120(17) Uani 1 2 d S . P . .
O1 O 0.4467(3) 0.7589(4) 0.4886(2) 0.0507(10) Uani 1 1 d . . . . .
H1O H 0.435(4) 0.714(8) 0.439(4) 0.09(2) Uiso 1 1 d . . . . .
C7 C 0.4025(6) 0.6593(10) 0.5458(4) 0.129(4) Uani 1 1 d . . . . .
H7A H 0.4377 0.5615 0.5610 0.193 Uiso 1 1 calc R U . . .
H7B H 0.3485 0.6198 0.5223 0.193 Uiso 1 1 calc R U . . .
H7C H 0.3908 0.7277 0.5938 0.193 Uiso 1 1 calc R U . . .
Fe2 Fe 1.0000 0.5000 0.5000 0.01977(16) Uani 1 2 d S . P . .
O2 O 1.0601(3) 0.7331(4) 0.5141(2) 0.0421(9) Uani 1 1 d . . . . .
H2O H 1.073(4) 0.749(6) 0.474(3) 0.06(2) Uiso 1 1 d . . . . .
C8 C 1.0752(4) 0.8375(8) 0.5821(3) 0.0745(19) Uani 1 1 d . . . . .
H8A H 1.0725 0.7688 0.6312 0.112 Uiso 1 1 calc R U . . .
H8B H 1.0316 0.9265 0.5843 0.112 Uiso 1 1 calc R U . . .
H8C H 1.1319 0.8893 0.5780 0.112 Uiso 1 1 calc R U . . .




#--------------MOLECULAR GEOMETRY------------------
_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 S3 2.3660(11) . ?
Pt1 S6 2.3662(8) . ?
Pt1 S1 2.3672(12) . ?
Pt1 S4 2.3806(8) . ?
Pt1 S5 2.3848(9) . ?
Pt1 S2 2.3967(9) . ?
S1 C1 1.672(4) . ?
C1 N1 1.145(5) . ?
S2 C2 1.672(4) . ?
C2 N2 1.157(4) . ?
N2 Fe2 2.139(3) 2_756 ?
S3 C3 1.672(5) . ?
C3 N3 1.150(5) . ?
S4 C4 1.653(4) . ?
C4 N4 1.155(5) . ?
N4 Fe1 2.100(3) 2_646 ?
S5 C5 1.670(4) . ?
C5 N5 1.149(4) . ?
N5 Fe1 2.134(3) . ?
S6 C6 1.672(4) . ?
C6 N6 1.139(4) . ?
N6 Fe2 2.124(3) . ?
Fe1 O1 2.086(3) 3_676 ?
Fe1 O1 2.086(3) . ?
Fe1 N4 2.100(3) 4_575 ?
Fe1 N4 2.100(3) 2_656 ?
Fe1 N5 2.134(3) 3_676 ?
O1 C7 1.417(6) . ?
O1 H1O 0.91(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Fe2 O2 2.079(3) . ?
Fe2 O2 2.079(3) 3_766 ?
Fe2 N6 2.124(3) 3_766 ?
Fe2 N2 2.139(3) 2_746 ?
Fe2 N2 2.139(3) 4_575 ?
O2 C8 1.417(6) . ?
O2 H2O 0.70(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
S3 Pt1 S6 92.34(3) . . ?
S3 Pt1 S1 175.28(3) . . ?
S6 Pt1 S1 92.32(3) . . ?
S3 Pt1 S4 89.58(3) . . ?
S6 Pt1 S4 177.49(3) . . ?
S1 Pt1 S4 85.80(3) . . ?
S3 Pt1 S5 91.83(4) . . ?
S6 Pt1 S5 91.10(3) . . ?
S1 Pt1 S5 88.86(4) . . ?
S4 Pt1 S5 87.21(3) . . ?
S3 Pt1 S2 86.63(4) . . ?
S6 Pt1 S2 92.47(3) . . ?
S1 Pt1 S2 92.39(4) . . ?
S4 Pt1 S2 89.27(3) . . ?
S5 Pt1 S2 176.17(3) . . ?
C1 S1 Pt1 104.52(18) . . ?
N1 C1 S1 177.0(5) . . ?
C2 S2 Pt1 101.23(12) . . ?
N2 C2 S2 179.5(4) . . ?
C2 N2 Fe2 165.5(3) . 2_756 ?
C3 S3 Pt1 104.04(17) . . ?
N3 C3 S3 176.1(5) . . ?
C4 S4 Pt1 102.62(12) . . ?
N4 C4 S4 177.2(3) . . ?
C4 N4 Fe1 169.9(4) . 2_646 ?
C5 S5 Pt1 104.62(11) . . ?
N5 C5 S5 177.4(3) . . ?
C5 N5 Fe1 171.8(4) . . ?
C6 S6 Pt1 104.59(11) . . ?
N6 C6 S6 175.8(3) . . ?
C6 N6 Fe2 173.1(3) . . ?
O1 Fe1 O1 180.0 3_676 . ?
O1 Fe1 N4 91.35(17) 3_676 4_575 ?
O1 Fe1 N4 88.65(16) . 4_575 ?
O1 Fe1 N4 88.65(16) 3_676 2_656 ?
O1 Fe1 N4 91.35(17) . 2_656 ?
N4 Fe1 N4 180.0 4_575 2_656 ?
O1 Fe1 N5 90.15(15) 3_676 3_676 ?
O1 Fe1 N5 89.85(15) . 3_676 ?
N4 Fe1 N5 89.85(11) 4_575 3_676 ?
N4 Fe1 N5 90.15(11) 2_656 3_676 ?
O1 Fe1 N5 89.85(15) 3_676 . ?
O1 Fe1 N5 90.15(15) . . ?
N4 Fe1 N5 90.15(11) 4_575 . ?
N4 Fe1 N5 89.85(11) 2_656 . ?
N5 Fe1 N5 180.0 3_676 . ?
C7 O1 Fe1 130.0(4) . . ?
C7 O1 H1O 107(4) . . ?
Fe1 O1 H1O 121(4) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 Fe2 O2 180.0 . 3_766 ?
O2 Fe2 N6 90.22(14) . . ?
O2 Fe2 N6 89.78(14) 3_766 . ?
O2 Fe2 N6 89.78(14) . 3_766 ?
O2 Fe2 N6 90.22(14) 3_766 3_766 ?
N6 Fe2 N6 180.0 . 3_766 ?
O2 Fe2 N2 92.61(14) . 2_746 ?
O2 Fe2 N2 87.39(14) 3_766 2_746 ?
N6 Fe2 N2 88.39(11) . 2_746 ?
N6 Fe2 N2 91.61(11) 3_766 2_746 ?
O2 Fe2 N2 87.39(14) . 4_575 ?
O2 Fe2 N2 92.61(14) 3_766 4_575 ?
N6 Fe2 N2 91.61(11) . 4_575 ?
N6 Fe2 N2 88.39(11) 3_766 4_575 ?
N2 Fe2 N2 180.0 2_746 4_575 ?
C8 O2 Fe2 132.7(3) . . ?
C8 O2 H2O 127(4) . . ?
Fe2 O2 H2O 101(4) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 N1 145(11) . . . . ?
Pt1 S3 C3 N3 162(6) . . . . ?
Pt1 S4 C4 N4 -176(9) . . . . ?
S4 C4 N4 Fe1 53(10) . . . 2_646 ?
Pt1 S5 C5 N5 150(8) . . . . ?
S5 C5 N5 Fe1 -57(9) . . . . ?
Pt1 S6 C6 N6 -168(5) . . . . ?
S6 C6 N6 Fe2 20(8) . . . . ?

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
O1 H1O N3 0.91(6) 1.85(6) 2.758(5) 174(6) 3_666
O2 H2O N1 0.70(5) 2.07(5) 2.747(5) 160(6) 3_776



_chemical_name_systematic        {[Fe(CH3OH)2][Pt(SCN)6]}n
_chemical_name_common            
'Iron hexathiocyanatoplatinate(IV) dimethanolate'
_chemical_properties_physical    Moisture-sensitive
