# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_pt-amt-150
_database_code_depnum_ccdc_archive 'CCDC 2177968'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 N6 Pt S4, C3 H7 N O'
_chemical_formula_sum            'C7 H11 N7 O Pt S4'
_chemical_formula_weight         532.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S O N C H Pt '
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   18.0407(10)
_cell_length_b                   10.0804(4)
_cell_length_c                   17.6083(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.473(6)
_cell_angle_gamma                90
_cell_volume                     3070.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.0480
_cell_measurement_theta_min      3.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24302
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12144
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  34.00   2.00   32.66    --   10.57 -36.00  -8.00   41
  2  ω    -86.00 -56.00   2.00   32.66    --  -11.66 -36.00  -8.00   15
  3  ω    -36.00  62.00   2.00   32.66    --  -11.66  36.00 148.00   49
  4  ω    -20.00  50.00   2.00   32.66    --   10.57 -99.00 -60.00   35
  5  ω    -20.00  28.00   2.00   32.66    --  -11.66 -99.00 120.00   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011184000
_diffrn_orient_matrix_UB_12      0.0110064000
_diffrn_orient_matrix_UB_13      -0.0400774000
_diffrn_orient_matrix_UB_21      0.0369593000
_diffrn_orient_matrix_UB_22      0.0304089000
_diffrn_orient_matrix_UB_23      0.0124897000
_diffrn_orient_matrix_UB_31      0.0177744000
_diffrn_orient_matrix_UB_32      -0.0624796000
_diffrn_orient_matrix_UB_33      -0.0009647000
_diffrn_oxdiff_digest_frames     
;
01b4ee59bb25d06ccb06d0c711c2d0f2e000027d7be
;
_diffrn_oxdiff_digest_hkl        
;
01ac26d489b6b0739a629ca7a71dcaa89f7739
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2719
_reflns_number_total             3089
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.444
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+39.0935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3a,H3b), N6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C6(H6c,H6d,H6e)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.42182(2) 0.48193(3) 0.21333(2) 0.01790(11) Uani 1 1 d . . . . .
S1 S 0.56650(10) 0.3375(2) 0.38243(11) 0.0285(4) Uani 1 1 d . . . . .
S3 S 0.56737(10) 0.6587(2) 0.36567(12) 0.0281(4) Uani 1 1 d . . . . .
S4 S 0.43480(11) 0.77330(19) 0.41384(11) 0.0256(4) Uani 1 1 d . . . . .
S2 S 0.43863(11) 0.1675(2) 0.40321(11) 0.0301(4) Uani 1 1 d . . . . .
N4 N 0.4126(3) 0.6109(5) 0.3006(3) 0.0137(11) Uani 1 1 d . . . . .
N1 N 0.4157(3) 0.3287(6) 0.2876(4) 0.0209(12) Uani 1 1 d . . . . .
N5 N 0.3385(3) 0.6393(6) 0.3051(4) 0.0226(13) Uani 1 1 d . . . . .
N2 N 0.3447(3) 0.2652(6) 0.2775(4) 0.0247(13) Uani 1 1 d . . . . .
C3 C 0.4691(4) 0.6690(7) 0.3524(4) 0.0202(14) Uani 1 1 d . . . . .
O1 O 0.3440(4) -0.0240(6) 0.4892(4) 0.0401(15) Uani 1 1 d . . . . .
C1 C 0.4707(4) 0.2875(7) 0.3487(4) 0.0236(15) Uani 1 1 d . . . . .
N3 N 0.2882(4) 0.1096(8) 0.3412(4) 0.0396(18) Uani 1 1 d . . . . .
H3A H 0.259687 0.084865 0.294768 0.048 Uiso 1 1 d GR . . . .
H3B H 0.303315 0.038133 0.369141 0.048 Uiso 1 1 d GR . . . .
N6 N 0.2778(4) 0.7675(7) 0.3803(4) 0.0351(16) Uani 1 1 d . . . . .
H6A H 0.247838 0.702134 0.383078 0.042 Uiso 1 1 d GR . . . .
H6B H 0.292369 0.806533 0.425739 0.042 Uiso 1 1 d GR . . . .
C2 C 0.3479(4) 0.1806(8) 0.3343(5) 0.0287(17) Uani 1 1 d . . . . .
N7 N 0.3011(4) 0.0412(7) 0.5924(4) 0.0343(16) Uani 1 1 d . . . . .
C4 C 0.3415(4) 0.7236(7) 0.3616(4) 0.0236(15) Uani 1 1 d . . . . .
C5 C 0.3546(5) -0.0005(7) 0.5600(5) 0.0301(18) Uani 1 1 d . . . . .
H5 H 0.404263 -0.013144 0.593350 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3184(6) 0.0653(10) 0.6772(5) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.283413 0.015207 0.698191 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.312614 0.158114 0.686420 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.370530 0.038508 0.702948 0.072 Uiso 1 1 calc GR . . . .
C6 C 0.2231(6) 0.0707(12) 0.5442(6) 0.059(3) Uani 1 1 d . . . . .
H6C H 0.211627 0.162291 0.550623 0.088 Uiso 1 1 calc GR . . . .
H6D H 0.187008 0.015672 0.560675 0.088 Uiso 1 1 calc GR . . . .
H6E H 0.219100 0.053494 0.489603 0.088 Uiso 1 1 calc GR . . . .


_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 Pt1 2.7494(5) 2_655 ?
Pt1 S1 2.2822(18) 2_655 ?
Pt1 S3 2.3030(19) 2_655 ?
Pt1 N4 2.055(5) . ?
Pt1 N1 2.046(6) . ?
S1 C1 1.735(7) . ?
S3 C3 1.724(7) . ?
S4 C3 1.743(7) . ?
S4 C4 1.747(7) . ?
S2 C1 1.742(7) . ?
S2 C2 1.744(8) . ?
N4 N5 1.391(7) . ?
N4 C3 1.300(8) . ?
N1 N2 1.398(8) . ?
N1 C1 1.307(9) . ?
N5 C4 1.298(9) . ?
N2 C2 1.303(9) . ?
O1 C5 1.228(10) . ?
N3 H3A 0.8696 . ?
N3 H3B 0.8715 . ?
N3 C2 1.326(10) . ?
N6 H6A 0.8627 . ?
N6 H6B 0.8625 . ?
N6 C4 1.356(9) . ?
N7 C5 1.323(11) . ?
N7 C7 1.457(10) . ?
N7 C6 1.453(12) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 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
S1 Pt1 Pt1 92.84(5) 2_655 2_655 ?
S1 Pt1 S3 90.35(8) 2_655 2_655 ?
S3 Pt1 Pt1 91.85(5) 2_655 2_655 ?
N4 Pt1 Pt1 86.49(14) . 2_655 ?
N4 Pt1 S1 179.24(16) . 2_655 ?
N4 Pt1 S3 90.02(16) . 2_655 ?
N1 Pt1 Pt1 86.20(15) . 2_655 ?
N1 Pt1 S1 91.36(17) . 2_655 ?
N1 Pt1 S3 177.47(17) . 2_655 ?
N1 Pt1 N4 88.3(2) . . ?
C1 S1 Pt1 103.0(3) . 2_655 ?
C3 S3 Pt1 103.0(2) . 2_655 ?
C3 S4 C4 87.7(3) . . ?
C1 S2 C2 87.6(3) . . ?
N5 N4 Pt1 117.1(4) . . ?
C3 N4 Pt1 126.6(4) . . ?
C3 N4 N5 116.3(5) . . ?
N2 N1 Pt1 118.6(4) . . ?
C1 N1 Pt1 126.9(5) . . ?
C1 N1 N2 114.4(6) . . ?
C4 N5 N4 110.3(6) . . ?
C2 N2 N1 111.3(6) . . ?
S3 C3 S4 119.0(4) . . ?
N4 C3 S3 129.8(5) . . ?
N4 C3 S4 111.2(5) . . ?
S1 C1 S2 117.9(4) . . ?
N1 C1 S1 129.7(6) . . ?
N1 C1 S2 112.4(5) . . ?
H3A N3 H3B 107.5 . . ?
C2 N3 H3A 110.4 . . ?
C2 N3 H3B 111.5 . . ?
H6A N6 H6B 109.1 . . ?
C4 N6 H6A 110.6 . . ?
C4 N6 H6B 108.5 . . ?
N2 C2 S2 114.3(5) . . ?
N2 C2 N3 124.2(7) . . ?
N3 C2 S2 121.5(6) . . ?
C5 N7 C7 121.7(8) . . ?
C5 N7 C6 121.2(8) . . ?
C6 N7 C7 117.1(8) . . ?
N5 C4 S4 114.6(5) . . ?
N5 C4 N6 123.1(7) . . ?
N6 C4 S4 122.3(6) . . ?
O1 C5 N7 125.1(8) . . ?
O1 C5 H5 117.4 . . ?
N7 C5 H5 117.4 . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C6 H6C 109.5 . . ?
N7 C6 H6D 109.5 . . ?
N7 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.619
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_Pt-mmtt-150
_database_code_depnum_ccdc_archive 'CCDC 2177972'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N4 Pt S6'
_chemical_formula_sum            'C6 H6 N4 Pt S6'
_chemical_formula_weight         521.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt N S C H '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.8187(6)
_cell_length_b                   9.6409(3)
_cell_length_c                   14.8981(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.235(3)
_cell_angle_gamma                90
_cell_volume                     2718.76(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3378
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4260
_cell_measurement_theta_min      4.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22190
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  38.00   1.00    4.97    --  -40.15  77.00  61.00   45
  2  ω    -39.00  47.00   1.00    4.97    --   40.15 -77.00 -64.00   86
  3  ω     58.00  83.00   1.00   19.00    --  104.74 -77.00 -64.00   25
  4  ω     85.00 167.00   1.00   19.00    --  104.74  77.00  61.00   82
  5  ω     35.00  96.00   1.00    4.97    --   40.15  38.00-180.00   61
  6  ω      3.00  78.00   1.00    4.97    --   40.15 -99.00 150.00   75
  7  ω     77.00 166.00   1.00   19.00    --  104.74  45.00 -30.00   89
  8  ω     30.00 109.00   1.00   19.00    --  104.74 -94.00-150.00   79
  9  ω    102.00 173.00   1.00   19.00    --  104.74 111.00-120.00   71
 10  ω    116.00 173.00   1.00   19.00    --  104.74 111.00  30.00   57
 11  ω     84.00 142.00   1.00   19.00    --  104.74 178.00  60.00   58
 12  ω    144.00 170.00   1.00   19.00    --  104.74 111.00   0.00   26
 13  ω    107.00 172.00   1.00   19.00    --  104.74 111.00 -90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683684000
_diffrn_orient_matrix_UB_12      -0.0373975000
_diffrn_orient_matrix_UB_13      -0.0237183000
_diffrn_orient_matrix_UB_21      -0.0017745000
_diffrn_orient_matrix_UB_22      -0.1465172000
_diffrn_orient_matrix_UB_23      0.0406028000
_diffrn_orient_matrix_UB_31      -0.0440964000
_diffrn_orient_matrix_UB_32      -0.0518944000
_diffrn_orient_matrix_UB_33      -0.0974644000
_diffrn_oxdiff_digest_frames     
;
01d7f8046965d3edeb0e012d9f6be2240200029a995
;
_diffrn_oxdiff_digest_hkl        
;
01b5ce2d78ccf8d1d9b1a7c923af6c93244a40
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2196
_reflns_number_total             2393
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.642
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31826(2) 0.80191(2) 0.52609(2) 0.02005(13) Uani 1 1 d . . . . .
S1 S 0.22406(7) 0.47506(16) 0.49234(10) 0.0280(3) Uani 1 1 d . . . . .
S4 S 0.17843(9) 0.70461(16) 0.62702(11) 0.0278(4) Uani 1 1 d . . . . .
S5 S 0.27748(9) 0.79259(17) 0.81030(10) 0.0319(4) Uani 1 1 d . . . . .
S2 S 0.36461(8) 0.34118(17) 0.56880(12) 0.0341(3) Uani 1 1 d . . . . .
S6 S 0.42446(8) 0.89128(19) 0.91722(10) 0.0338(4) Uani 1 1 d . . . . .
S3 S 0.52225(8) 0.36715(19) 0.63224(13) 0.0386(4) Uani 1 1 d . . . . .
N3 N 0.3141(3) 0.8054(5) 0.6636(4) 0.0218(11) Uani 1 1 d . . . . .
N4 N 0.3731(3) 0.8504(6) 0.7317(3) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.3547(2) 0.6015(5) 0.5492(3) 0.0224(10) Uani 1 1 d . . . . .
N2 N 0.4272(2) 0.5769(6) 0.5847(3) 0.0279(11) Uani 1 1 d . . . . .
C4 C 0.2598(3) 0.7686(7) 0.6907(4) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.3141(3) 0.4897(7) 0.5370(4) 0.0283(13) Uani 1 1 d . . . . .
C3 C 0.5766(3) 0.5189(8) 0.6596(5) 0.0412(16) Uani 1 1 d . . . . .
H3A H 0.566699 0.577862 0.605276 0.062 Uiso 1 1 calc GR . . . .
H3B H 0.625453 0.492166 0.677675 0.062 Uiso 1 1 calc GR . . . .
H3C H 0.566802 0.567978 0.710348 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.4991(4) 0.9150(10) 0.8730(5) 0.0447(18) Uani 1 1 d . . . . .
H6A H 0.501867 0.838507 0.832935 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.541694 0.919267 0.924664 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.493541 0.999803 0.837764 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.3616(3) 0.8504(7) 0.8121(4) 0.0294(12) Uani 1 1 d . . . . .
C2 C 0.4394(3) 0.4467(7) 0.5964(4) 0.0332(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt1 2.7714(4) 7_566 ?
Pt1 S1 2.2947(16) 7_566 ?
Pt1 S4 2.3022(15) 7_566 ?
Pt1 N3 2.074(5) . ?
Pt1 N1 2.056(5) . ?
S1 C1 1.716(6) . ?
S4 C4 1.725(6) . ?
S5 C4 1.727(6) . ?
S5 C5 1.750(7) . ?
S2 C1 1.731(7) . ?
S2 C2 1.744(7) . ?
S6 C6 1.804(7) . ?
S6 C5 1.733(6) . ?
S3 C3 1.791(7) . ?
S3 C2 1.746(7) . ?
N3 N4 1.373(7) . ?
N3 C4 1.305(8) . ?
N4 C5 1.285(8) . ?
N1 N2 1.396(7) . ?
N1 C1 1.326(8) . ?
N2 C2 1.280(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
S1 Pt1 Pt1 90.75(4) 7_566 7_566 ?
S1 Pt1 S4 91.36(6) 7_566 7_566 ?
S4 Pt1 Pt1 91.39(4) 7_566 7_566 ?
N3 Pt1 Pt1 87.80(14) . 7_566 ?
N3 Pt1 S1 89.01(13) . 7_566 ?
N3 Pt1 S4 179.11(13) . 7_566 ?
N1 Pt1 Pt1 88.47(13) . 7_566 ?
N1 Pt1 S1 176.92(14) . 7_566 ?
N1 Pt1 S4 91.63(14) . 7_566 ?
N1 Pt1 N3 87.98(19) . . ?
C1 S1 Pt1 105.7(2) . 7_566 ?
C4 S4 Pt1 104.9(2) . 7_566 ?
C4 S5 C5 87.7(3) . . ?
C1 S2 C2 87.9(3) . . ?
C5 S6 C6 98.4(3) . . ?
C2 S3 C3 99.1(3) . . ?
N4 N3 Pt1 117.4(4) . . ?
C4 N3 Pt1 125.4(4) . . ?
C4 N3 N4 117.2(5) . . ?
C5 N4 N3 109.9(5) . . ?
N2 N1 Pt1 119.7(4) . . ?
C1 N1 Pt1 124.9(4) . . ?
C1 N1 N2 115.4(5) . . ?
C2 N2 N1 110.5(5) . . ?
S4 C4 S5 119.0(4) . . ?
N3 C4 S4 130.5(5) . . ?
N3 C4 S5 110.5(5) . . ?
S1 C1 S2 119.3(4) . . ?
N1 C1 S1 129.8(5) . . ?
N1 C1 S2 110.9(4) . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S6 C6 H6A 109.5 . . ?
S6 C6 H6B 109.5 . . ?
S6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S6 C5 S5 120.9(4) . . ?
N4 C5 S5 114.7(5) . . ?
N4 C5 S6 124.3(5) . . ?
S2 C2 S3 118.2(4) . . ?
N2 C2 S2 115.2(5) . . ?
N2 C2 S3 126.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.624
_oxdiff_exptl_absorpt_empirical_full_min 0.363
####################################################################### 
# 
# 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_Pt-mmtt-298
_database_code_depnum_ccdc_archive 'CCDC 2177973'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N4 Pt S6'
_chemical_formula_sum            'C6 H6 N4 Pt S6'
_chemical_formula_weight         521.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt N S C H '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.9914(6)
_cell_length_b                   9.6803(3)
_cell_length_c                   15.0913(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.925(3)
_cell_angle_gamma                90
_cell_volume                     2778.75(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    281(20)
_cell_measurement_theta_max      72.4100
_cell_measurement_theta_min      4.6160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27939
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5858
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.502
_diffrn_reflns_theta_min         4.649
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      281(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -21.00   1.00    6.99    --  -40.15 -62.00 179.00   89
  2  ω    -65.00  30.00   1.00    6.99    --  -40.15  62.00 -43.00   95
  3  ω     84.00 175.00   1.00   27.94    --  104.74  62.00 -43.00   91
  4  ω     43.00 128.00   1.00   27.94    --  104.74 -62.00 179.00   85
  5  ω     28.00  61.00   1.00    6.99    --   40.15-125.00-180.00   33
  6  ω     24.00  87.00   1.00    6.99    --   40.15-125.00  90.00   63
  7  ω    113.00 176.00   1.00   27.94    --  104.74 111.00-180.00   63
  8  ω     87.00 173.00   1.00   27.94    --  104.74  45.00 -90.00   86
  9  ω     58.00 125.00   1.00   27.94    --  104.74 -45.00  30.00   67
 10  ω    134.00 164.00   1.00   27.94    --  104.74  30.00-120.00   30
 11  ω     80.00 131.00   1.00   27.94    --  104.74  30.00-120.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420088000
_diffrn_orient_matrix_UB_12      -0.0378277000
_diffrn_orient_matrix_UB_13      -0.0667313000
_diffrn_orient_matrix_UB_21      0.0411248000
_diffrn_orient_matrix_UB_22      -0.1093682000
_diffrn_orient_matrix_UB_23      0.0697772000
_diffrn_orient_matrix_UB_31      -0.0556827000
_diffrn_orient_matrix_UB_32      -0.1092833000
_diffrn_orient_matrix_UB_33      -0.0467947000
_diffrn_oxdiff_digest_frames     
;
0143e27fc5f7c91fc1cebb9c08db98deb600028e903
;
_diffrn_oxdiff_digest_hkl        
;
015aebc8a22ff78df8157003bbc1cb6b8571ca
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2433
_reflns_number_total             2674
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+4.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.68204(2) 0.19851(2) 0.47360(2) 0.03593(12) Uani 1 1 d . . . . .
S1 S 0.82074(9) 0.29291(17) 0.37523(11) 0.0499(4) Uani 1 1 d . . . . .
S4 S 0.77597(8) 0.52350(16) 0.50598(12) 0.0491(3) Uani 1 1 d . . . . .
S2 S 0.72177(10) 0.2058(2) 0.19311(12) 0.0575(4) Uani 1 1 d . . . . .
S5 S 0.63629(10) 0.65718(18) 0.43254(15) 0.0601(4) Uani 1 1 d . . . . .
S3 S 0.57610(9) 0.1070(2) 0.08556(12) 0.0622(4) Uani 1 1 d . . . . .
S6 S 0.47940(10) 0.6310(2) 0.36879(18) 0.0714(5) Uani 1 1 d . . . . .
N1 N 0.6857(3) 0.1940(5) 0.3379(4) 0.0404(11) Uani 1 1 d . . . . .
N2 N 0.6273(3) 0.1485(6) 0.2702(4) 0.0464(11) Uani 1 1 d . . . . .
N3 N 0.6453(3) 0.3995(5) 0.4494(3) 0.0391(9) Uani 1 1 d . . . . .
N4 N 0.5742(3) 0.4231(6) 0.4158(4) 0.0491(12) Uani 1 1 d . . . . .
C1 C 0.7403(3) 0.2296(7) 0.3126(4) 0.0430(12) Uani 1 1 d . . . . .
C2 C 0.6383(3) 0.1504(7) 0.1903(4) 0.0462(13) Uani 1 1 d . . . . .
C4 C 0.6871(3) 0.5092(7) 0.4626(4) 0.0474(14) Uani 1 1 d . . . . .
C6 C 0.4247(4) 0.4817(9) 0.3407(7) 0.075(2) Uani 1 1 d . . . . .
H6A H 0.433306 0.433846 0.289521 0.112 Uiso 1 1 calc GR . . . .
H6B H 0.376226 0.509163 0.323528 0.112 Uiso 1 1 calc GR . . . .
H6C H 0.435034 0.421596 0.393784 0.112 Uiso 1 1 calc GR . . . .
C5 C 0.5619(4) 0.5537(7) 0.4047(5) 0.0520(15) Uani 1 1 d . . . . .
C3 C 0.5017(4) 0.0816(12) 0.1254(6) 0.082(3) Uani 1 1 d . . . . .
H3A H 0.459709 0.080129 0.073087 0.123 Uiso 1 1 calc GR . . . .
H3B H 0.499008 0.155703 0.166488 0.123 Uiso 1 1 calc GR . . . .
H3C H 0.506455 -0.004612 0.158212 0.123 Uiso 1 1 calc GR . . . .


_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 Pt1 2.7713(4) 7_656 ?
Pt1 S1 2.3004(16) 7_656 ?
Pt1 S4 2.2933(16) 7_656 ?
Pt1 N1 2.073(5) . ?
Pt1 N3 2.072(5) . ?
S1 C1 1.709(6) . ?
S4 C4 1.700(6) . ?
S2 C1 1.741(6) . ?
S2 C2 1.740(7) . ?
S5 C4 1.733(7) . ?
S5 C5 1.734(7) . ?
S3 C2 1.736(6) . ?
S3 C3 1.784(9) . ?
S6 C6 1.784(8) . ?
S6 C5 1.740(7) . ?
N1 N2 1.366(7) . ?
N1 C1 1.309(8) . ?
N2 C2 1.291(8) . ?
N3 N4 1.372(7) . ?
N3 C4 1.328(8) . ?
N4 C5 1.289(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
S1 Pt1 Pt1 91.30(4) 7_656 7_656 ?
S4 Pt1 Pt1 90.71(4) 7_656 7_656 ?
S4 Pt1 S1 91.16(6) 7_656 7_656 ?
N1 Pt1 Pt1 87.84(15) . 7_656 ?
N1 Pt1 S1 178.96(14) . 7_656 ?
N1 Pt1 S4 89.44(14) . 7_656 ?
N3 Pt1 Pt1 88.64(13) . 7_656 ?
N3 Pt1 S1 91.46(14) . 7_656 ?
N3 Pt1 S4 177.32(14) . 7_656 ?
N3 Pt1 N1 87.93(19) . . ?
C1 S1 Pt1 104.8(2) . 7_656 ?
C4 S4 Pt1 105.8(2) . 7_656 ?
C2 S2 C1 87.8(3) . . ?
C4 S5 C5 88.6(3) . . ?
C2 S3 C3 99.4(4) . . ?
C5 S6 C6 100.3(4) . . ?
N2 N1 Pt1 117.6(4) . . ?
C1 N1 Pt1 124.6(4) . . ?
C1 N1 N2 117.7(5) . . ?
C2 N2 N1 109.9(5) . . ?
N4 N3 Pt1 119.5(4) . . ?
C4 N3 Pt1 123.5(4) . . ?
C4 N3 N4 117.0(5) . . ?
C5 N4 N3 110.2(5) . . ?
S1 C1 S2 119.0(4) . . ?
N1 C1 S1 131.4(5) . . ?
N1 C1 S2 109.7(5) . . ?
S3 C2 S2 120.6(4) . . ?
N2 C2 S2 114.8(5) . . ?
N2 C2 S3 124.5(5) . . ?
S4 C4 S5 119.5(4) . . ?
N3 C4 S4 131.1(5) . . ?
N3 C4 S5 109.3(5) . . ?
S6 C6 H6A 109.5 . . ?
S6 C6 H6B 109.5 . . ?
S6 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S5 C5 S6 119.2(4) . . ?
N4 C5 S5 114.8(5) . . ?
N4 C5 S6 126.0(5) . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.165
_oxdiff_exptl_absorpt_empirical_full_min 0.557
####################################################################### 
# 
# 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_Pt-mmt-150
_database_code_depnum_ccdc_archive 'CCDC 2177970'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H6 N4 Pt S4'
_chemical_formula_sum            'C6 H6 N4 Pt S4'
_chemical_formula_weight         457.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S C H N Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   13.1558(2)
_cell_length_b                   10.12610(10)
_cell_length_c                   16.9424(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2257.02(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      75.6020
_cell_measurement_theta_min      2.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6683
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.574
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_min         5.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 159.00   0.50    0.05    --  105.47  77.00 -38.00  134
  2  ω    112.00 178.00   0.50    0.05    --  105.47  66.00  89.00  132
  3  ω    -23.00  40.00   0.50    0.05    --   47.22 -79.00  82.00  126
  4  ω   -110.00 -85.00   0.50    0.05    --  -47.22-125.00  90.00   50
  5  ω   -119.00 -75.00   0.50    0.05    --  -47.22-125.00 150.00   88
  6  ω   -143.00-105.00   0.50    0.05    -- -104.50 -79.00  82.00   76
  7  ω    -72.00 -46.00   0.50    0.05    -- -104.50  66.00  89.00   52
  8  ω    -64.00 -38.00   0.50    0.05    -- -104.50  61.00 120.00   52
  9  ω    -63.00 -33.00   0.50    0.05    -- -104.50  61.00 150.00   60
 10  ω    -60.00 -35.00   0.50    0.05    -- -104.50  61.00 -60.00   50
 11  ω    -61.00 -34.00   0.50    0.05    -- -104.50  61.00 -90.00   54
 12  ω    -67.00 -32.00   0.50    0.05    -- -104.50  61.00-120.00   70
 13  ω    -67.00 -35.00   0.50    0.05    -- -104.50  61.00-180.00   64
 14  ω    -10.00  27.00   0.50    0.05    --  -47.22  19.00-150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193467000
_diffrn_orient_matrix_UB_12      0.1066394000
_diffrn_orient_matrix_UB_13      -0.0631831000
_diffrn_orient_matrix_UB_21      0.0966033000
_diffrn_orient_matrix_UB_22      0.0438779000
_diffrn_orient_matrix_UB_23      0.0442001000
_diffrn_orient_matrix_UB_31      0.0633859000
_diffrn_orient_matrix_UB_32      -0.0991402000
_diffrn_orient_matrix_UB_33      -0.0481935000
_diffrn_oxdiff_digest_frames     
;
01ce9e7b55602100b89649126f3ca862f601082385e
;
_diffrn_oxdiff_digest_hkl        
;
014d94d2e638a33add2a3cae3d95383a8783f1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1861
_reflns_number_total             1958
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.857
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Pt1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Pt1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Pt1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.51317(3) 0.38826(2) 0.45445(2) 0.0206(2) Uani 1 1 d . U . . .
S1 S 0.32197(12) 0.63670(13) 0.50313(9) 0.0285(3) Uani 1 1 d . . . . .
S3 S 0.43239(13) 0.49070(13) 0.65187(8) 0.0333(4) Uani 1 1 d . . . . .
S2 S 0.18435(11) 0.48457(14) 0.39563(9) 0.0331(4) Uani 1 1 d . . . . .
S4 S 0.38827(14) 0.20576(14) 0.67941(8) 0.0373(4) Uani 1 1 d . . . . .
N3 N 0.4602(4) 0.2798(5) 0.5494(2) 0.0211(10) Uani 1 1 d . . . . .
N4 N 0.4497(5) 0.1462(6) 0.5417(3) 0.0256(12) Uani 1 1 d . . . . .
N2 N 0.3259(4) 0.3185(4) 0.3667(3) 0.0275(10) Uani 1 1 d . . . . .
N1 N 0.3657(4) 0.4114(4) 0.4180(3) 0.0240(10) Uani 1 1 d . . . . .
C4 C 0.4303(5) 0.3309(5) 0.6180(3) 0.0247(12) Uani 1 1 d . . . . .
C5 C 0.4137(5) 0.0932(6) 0.6053(4) 0.0301(13) Uani 1 1 d . . . . .
C6 C 0.3946(6) -0.0520(6) 0.6141(4) 0.0432(17) Uani 1 1 d . . . . .
H6A H 0.428622 -0.084376 0.661721 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.421227 -0.098656 0.567825 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.321278 -0.067788 0.618406 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.1710(6) 0.2607(6) 0.2961(3) 0.0375(16) Uani 1 1 d . . . . .
H3A H 0.112693 0.225042 0.325144 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.212799 0.187777 0.276321 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.146684 0.313818 0.251590 0.056 Uiso 1 1 calc GR . . . .
C2 C 0.2329(5) 0.3449(5) 0.3496(3) 0.0297(13) Uani 1 1 d . . . . .
C1 C 0.3014(5) 0.5056(6) 0.4402(3) 0.0268(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt1 2.7610(5) 5_666 ?
Pt1 S1 2.2987(16) 5_666 ?
Pt1 S3 2.2934(13) 5_666 ?
Pt1 N3 2.069(4) . ?
Pt1 N1 2.049(5) . ?
S1 C1 1.724(6) . ?
S3 C4 1.717(5) . ?
S2 C2 1.736(6) . ?
S2 C1 1.728(6) . ?
S4 C4 1.731(5) . ?
S4 C5 1.729(6) . ?
N3 N4 1.366(8) . ?
N3 C4 1.332(7) . ?
N4 C5 1.294(8) . ?
N2 N1 1.384(7) . ?
N2 C2 1.286(9) . ?
N1 C1 1.330(8) . ?
C5 C6 1.498(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.487(9) . ?

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 Pt1 91.93(4) 5_666 5_666 ?
S3 Pt1 Pt1 92.31(4) 5_666 5_666 ?
S3 Pt1 S1 90.56(6) 5_666 5_666 ?
N3 Pt1 Pt1 87.61(13) . 5_666 ?
N3 Pt1 S1 90.92(16) . 5_666 ?
N3 Pt1 S3 178.53(16) . 5_666 ?
N1 Pt1 Pt1 87.46(12) . 5_666 ?
N1 Pt1 S1 179.27(13) . 5_666 ?
N1 Pt1 S3 89.88(13) . 5_666 ?
N1 Pt1 N3 88.6(2) . . ?
C1 S1 Pt1 104.9(2) . 5_666 ?
C4 S3 Pt1 104.22(19) . 5_666 ?
C1 S2 C2 88.2(3) . . ?
C5 S4 C4 89.1(3) . . ?
N4 N3 Pt1 119.0(3) . . ?
C4 N3 Pt1 124.8(4) . . ?
C4 N3 N4 116.0(4) . . ?
C5 N4 N3 111.6(5) . . ?
C2 N2 N1 111.1(5) . . ?
N2 N1 Pt1 118.0(3) . . ?
C1 N1 Pt1 126.8(4) . . ?
C1 N1 N2 115.1(5) . . ?
S3 C4 S4 119.6(3) . . ?
N3 C4 S3 130.8(4) . . ?
N3 C4 S4 109.5(4) . . ?
N4 C5 S4 113.7(5) . . ?
N4 C5 C6 123.5(6) . . ?
C6 C5 S4 122.8(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
N2 C2 S2 114.7(5) . . ?
N2 C2 C3 122.6(5) . . ?
C3 C2 S2 122.6(5) . . ?
S1 C1 S2 120.4(4) . . ?
N1 C1 S1 128.8(5) . . ?
N1 C1 S2 110.8(4) . . ?

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 S2 178.9(3) 5_666 . . . ?
Pt1 S1 C1 N1 -1.8(6) 5_666 . . . ?
Pt1 S3 C4 S4 -177.5(3) 5_666 . . . ?
Pt1 S3 C4 N3 5.3(7) 5_666 . . . ?
Pt1 N3 N4 C5 -178.5(5) . . . . ?
Pt1 N3 C4 S3 -4.4(9) . . . . ?
Pt1 N3 C4 S4 178.1(3) . . . . ?
Pt1 N1 C1 S1 1.7(8) . . . . ?
Pt1 N1 C1 S2 -179.0(3) . . . . ?
N3 N4 C5 S4 0.9(8) . . . . ?
N3 N4 C5 C6 -179.7(7) . . . . ?
N4 N3 C4 S3 178.8(5) . . . . ?
N4 N3 C4 S4 1.4(7) . . . . ?
N2 N1 C1 S1 179.6(4) . . . . ?
N2 N1 C1 S2 -1.1(6) . . . . ?
N1 N2 C2 S2 -0.8(6) . . . . ?
N1 N2 C2 C3 -179.5(5) . . . . ?
C4 S4 C5 N4 -0.1(6) . . . . ?
C4 S4 C5 C6 -179.5(7) . . . . ?
C4 N3 N4 C5 -1.5(9) . . . . ?
C5 S4 C4 S3 -178.5(4) . . . . ?
C5 S4 C4 N3 -0.7(5) . . . . ?
C2 S2 C1 S1 179.9(4) . . . . ?
C2 S2 C1 N1 0.5(4) . . . . ?
C2 N2 N1 Pt1 179.4(4) . . . . ?
C2 N2 N1 C1 1.2(7) . . . . ?
C1 S2 C2 N2 0.2(5) . . . . ?
C1 S2 C2 C3 178.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 12.394
_oxdiff_exptl_absorpt_empirical_full_min 0.437
####################################################################### 
# 
# 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_Pt-amt-298
_database_code_depnum_ccdc_archive 'CCDC 2177971'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 N6 Pt S4, C3 H7 N O'
_chemical_formula_sum            'C7 H11 N7 O Pt S4'
_chemical_formula_weight         532.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S N C O H Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   18.0800(4)
_cell_length_b                   10.2798(2)
_cell_length_c                   17.6880(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.136(2)
_cell_angle_gamma                90
_cell_volume                     3157.96(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      72.4420
_cell_measurement_theta_min      5.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11398
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.639
_diffrn_reflns_theta_min         4.999
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -23.00   1.00    1.00    --  -40.15  72.00-127.00   36
  2  ω   -117.00  -8.00   1.00    1.00    --  -40.15 -72.00 102.00  109
  3  ω    -19.00  15.00   1.00    1.00    --  -40.15  72.00-127.00   34
  4  ω     -6.00  19.00   1.00    1.00    --   40.15 -72.00 102.00   25
  5  ω     37.00 110.00   1.00    2.10    --  104.74 -72.00 102.00   73
  6  ω     82.00 165.00   1.00    2.10    --  104.74  72.00-127.00   83
  7  ω     23.00  97.00   1.00    1.00    --   40.15-125.00   0.00   74
  8  ω     38.00  63.00   1.00    1.00    --   40.15  72.00-127.00   25
  9  ω     15.00 115.00   1.00    1.00    --   40.15  38.00   0.00  100
 10  ω     24.00  89.00   1.00    1.00    --   40.15-125.00 120.00   65
 11  ω     28.00  61.00   1.00    1.00    --   40.15-125.00 -60.00   33
 12  ω    100.00 178.00   1.00    2.10    --  104.74 111.00-180.00   78
 13  ω     74.00 104.00   1.00    2.10    --  104.74  77.00 -60.00   30
 14  ω     78.00 156.00   1.00    2.10    --  104.74  45.00-180.00   78
 15  ω    135.00 178.00   1.00    2.10    --  104.74 111.00-150.00   43
 16  ω     21.00  89.00   1.00    2.10    --  104.74 -94.00-150.00   68
 17  ω    103.00 151.00   1.00    2.10    --  104.74 111.00 120.00   48
 18  ω     78.00 169.00   1.00    2.10    --  104.74  77.00 -90.00   91
 19  ω    114.00 167.00   1.00    2.10    --  104.74  77.00 -60.00   53
 20  ω    110.00 177.00   1.00    2.10    --  104.74 111.00   0.00   67
 21  ω     77.00 163.00   1.00    2.10    --  104.74  45.00   0.00   86
 22  ω    127.00 158.00   1.00    2.10    --  104.74 111.00 150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461245000
_diffrn_orient_matrix_UB_12      -0.1197537000
_diffrn_orient_matrix_UB_13      0.0393593000
_diffrn_orient_matrix_UB_21      -0.0267431000
_diffrn_orient_matrix_UB_22      0.0237451000
_diffrn_orient_matrix_UB_23      0.0743029000
_diffrn_orient_matrix_UB_31      -0.0708686000
_diffrn_orient_matrix_UB_32      -0.0869384000
_diffrn_orient_matrix_UB_33      -0.0339315000
_diffrn_oxdiff_digest_frames     
;
01172065603a4118c303065094f1fbd5720003649b5
;
_diffrn_oxdiff_digest_hkl        
;
01664d8cf3ef2647f825c0c2f95333e927d0f9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2780
_reflns_number_total             3093
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+4.9081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5)
2.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6C,H6D,H6E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.42185(2) 0.48515(2) 0.21382(2) 0.03641(11) Uani 1 1 d . . . . .
S3 S 0.56676(8) 0.33932(17) 0.37977(9) 0.0557(4) Uani 1 1 d . . . . .
S2 S 0.43586(8) 0.77653(17) 0.41126(8) 0.0541(4) Uani 1 1 d . . . . .
S4 S 0.43849(8) 0.17627(17) 0.40272(9) 0.0579(4) Uani 1 1 d . . . . .
S1 S 0.56802(8) 0.65485(17) 0.36740(9) 0.0547(4) Uani 1 1 d . . . . .
N1 N 0.4134(2) 0.6160(4) 0.2990(2) 0.0385(9) Uani 1 1 d . . . . .
N4 N 0.4160(2) 0.3357(5) 0.2892(3) 0.0423(10) Uani 1 1 d . . . . .
N2 N 0.3395(2) 0.6495(5) 0.3016(3) 0.0467(11) Uani 1 1 d . . . . .
N5 N 0.3443(2) 0.2764(5) 0.2802(3) 0.0495(11) Uani 1 1 d . . . . .
O1 O 0.3434(4) -0.0179(5) 0.4873(3) 0.0811(17) Uani 1 1 d . . . . .
C1 C 0.4700(3) 0.6711(6) 0.3517(3) 0.0440(12) Uani 1 1 d . . . . .
N6 N 0.2878(3) 0.1225(7) 0.3428(3) 0.083(2) Uani 1 1 d . . . . .
H6A H 0.243391 0.132417 0.309476 0.100 Uiso 1 1 calc R . . . .
H6B H 0.293615 0.067803 0.380750 0.100 Uiso 1 1 calc R . . . .
N3 N 0.2798(3) 0.7850(6) 0.3735(4) 0.0714(17) Uani 1 1 d . . . . .
H3A H 0.239352 0.761714 0.337020 0.086 Uiso 1 1 d GR . . . .
H3B H 0.276391 0.755457 0.418180 0.086 Uiso 1 1 d GR . . . .
N7 N 0.3059(5) 0.0314(7) 0.5938(4) 0.0760(18) Uani 1 1 d . . . . .
C3 C 0.4711(3) 0.2936(6) 0.3491(3) 0.0458(12) Uani 1 1 d . . . . .
C2 C 0.3429(3) 0.7332(6) 0.3577(3) 0.0501(13) Uani 1 1 d . . . . .
C4 C 0.3476(3) 0.1918(6) 0.3355(3) 0.0532(14) Uani 1 1 d . . . . .
C5 C 0.3580(5) -0.0016(6) 0.5593(5) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.408324 -0.013464 0.590077 0.081 Uiso 1 1 calc R . . . .
C7 C 0.3231(7) 0.0481(11) 0.6772(6) 0.109(4) Uani 1 1 d . . . . .
H7A H 0.297183 -0.017876 0.698696 0.164 Uiso 1 1 calc GR . . . .
H7B H 0.305965 0.132344 0.688589 0.164 Uiso 1 1 calc GR . . . .
H7C H 0.377652 0.040850 0.700404 0.164 Uiso 1 1 calc GR . . . .
C6 C 0.2260(7) 0.0549(14) 0.5471(8) 0.147(5) Uani 1 1 d . . . . .
H6C H 0.220952 0.142945 0.528242 0.221 Uiso 1 1 calc GR . . . .
H6D H 0.191954 0.040963 0.579431 0.221 Uiso 1 1 calc GR . . . .
H6E H 0.212907 -0.003813 0.503197 0.221 Uiso 1 1 calc GR . . . .


_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 Pt1 2.7594(4) 2_655 ?
Pt1 S3 2.2847(14) 2_655 ?
Pt1 S1 2.2993(15) 2_655 ?
Pt1 N1 2.056(4) . ?
Pt1 N4 2.056(5) . ?
S3 C3 1.728(5) . ?
S2 C1 1.739(5) . ?
S2 C2 1.742(5) . ?
S4 C3 1.736(6) . ?
S4 C4 1.748(5) . ?
S1 C1 1.725(5) . ?
N1 N2 1.393(5) . ?
N1 C1 1.306(6) . ?
N4 N5 1.401(6) . ?
N4 C3 1.310(7) . ?
N2 C2 1.301(7) . ?
N5 C4 1.298(7) . ?
O1 C5 1.238(10) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C4 1.329(7) . ?
N3 H3A 0.8639 . ?
N3 H3B 0.8650 . ?
N3 C2 1.357(7) . ?
N7 C5 1.300(11) . ?
N7 C7 1.432(11) . ?
N7 C6 1.472(14) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 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
S3 Pt1 Pt1 92.82(3) 2_655 2_655 ?
S3 Pt1 S1 90.36(7) 2_655 2_655 ?
S1 Pt1 Pt1 92.33(3) 2_655 2_655 ?
N1 Pt1 Pt1 86.27(11) . 2_655 ?
N1 Pt1 S3 179.08(11) . 2_655 ?
N1 Pt1 S1 89.81(14) . 2_655 ?
N4 Pt1 Pt1 85.96(11) . 2_655 ?
N4 Pt1 S3 90.61(14) . 2_655 ?
N4 Pt1 S1 178.08(11) . 2_655 ?
N4 Pt1 N1 89.20(19) . . ?
C3 S3 Pt1 103.59(19) . 2_655 ?
C1 S2 C2 87.8(3) . . ?
C3 S4 C4 87.9(3) . . ?
C1 S1 Pt1 103.29(19) . 2_655 ?
N2 N1 Pt1 117.0(3) . . ?
C1 N1 Pt1 127.2(3) . . ?
C1 N1 N2 115.9(4) . . ?
N5 N4 Pt1 117.6(3) . . ?
C3 N4 Pt1 127.4(4) . . ?
C3 N4 N5 114.8(5) . . ?
C2 N2 N1 110.3(4) . . ?
C4 N5 N4 111.1(4) . . ?
S1 C1 S2 119.0(3) . . ?
N1 C1 S2 111.3(4) . . ?
N1 C1 S1 129.7(4) . . ?
H6A N6 H6B 120.0 . . ?
C4 N6 H6A 120.0 . . ?
C4 N6 H6B 120.0 . . ?
H3A N3 H3B 108.9 . . ?
C2 N3 H3A 108.9 . . ?
C2 N3 H3B 109.2 . . ?
C5 N7 C7 122.5(9) . . ?
C5 N7 C6 120.3(8) . . ?
C7 N7 C6 117.2(9) . . ?
S3 C3 S4 118.7(3) . . ?
N4 C3 S3 129.3(4) . . ?
N4 C3 S4 112.0(4) . . ?
N2 C2 S2 114.7(4) . . ?
N2 C2 N3 123.5(5) . . ?
N3 C2 S2 121.8(4) . . ?
N5 C4 S4 114.2(4) . . ?
N5 C4 N6 124.3(5) . . ?
N6 C4 S4 121.4(5) . . ?
O1 C5 N7 122.9(9) . . ?
O1 C5 H5 118.6 . . ?
N7 C5 H5 118.6 . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C6 H6C 109.5 . . ?
N7 C6 H6D 109.5 . . ?
N7 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 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 S4 177.4(3) 2_655 . . . ?
Pt1 S3 C3 N4 -3.3(6) 2_655 . . . ?
Pt1 S1 C1 S2 172.0(3) 2_655 . . . ?
Pt1 S1 C1 N1 -9.2(6) 2_655 . . . ?
Pt1 N1 N2 C2 -179.6(4) . . . . ?
Pt1 N1 C1 S2 179.4(3) . . . . ?
Pt1 N1 C1 S1 0.5(8) . . . . ?
Pt1 N4 N5 C4 -174.6(4) . . . . ?
Pt1 N4 C3 S3 -5.5(8) . . . . ?
Pt1 N4 C3 S4 173.9(3) . . . . ?
N1 N2 C2 S2 -0.2(7) . . . . ?
N1 N2 C2 N3 179.0(6) . . . . ?
N4 N5 C4 S4 -0.5(7) . . . . ?
N4 N5 C4 N6 178.6(7) . . . . ?
N2 N1 C1 S2 -1.1(6) . . . . ?
N2 N1 C1 S1 180.0(4) . . . . ?
N5 N4 C3 S3 179.3(4) . . . . ?
N5 N4 C3 S4 -1.3(7) . . . . ?
C1 S2 C2 N2 -0.3(5) . . . . ?
C1 S2 C2 N3 -179.5(6) . . . . ?
C1 N1 N2 C2 0.9(7) . . . . ?
C3 S4 C4 N5 -0.2(5) . . . . ?
C3 S4 C4 N6 -179.3(7) . . . . ?
C3 N4 N5 C4 1.2(7) . . . . ?
C2 S2 C1 S1 179.8(4) . . . . ?
C2 S2 C1 N1 0.8(5) . . . . ?
C4 S4 C3 S3 -179.7(4) . . . . ?
C4 S4 C3 N4 0.8(5) . . . . ?
C7 N7 C5 O1 179.0(8) . . . . ?
C6 N7 C5 O1 -1.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.726
_oxdiff_exptl_absorpt_empirical_full_min 0.529
####################################################################### 
# 
# 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_Pt-mmt-298
_database_code_depnum_ccdc_archive 'CCDC 2177969'
loop_
_audit_author_name
_audit_author_address
'Mingying Xie'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N4 Pt S4'
_chemical_formula_sum            'C6 H6 N4 Pt S4'
_chemical_formula_weight         457.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S H C N Pt '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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                   13.3396(3)
_cell_length_b                   10.1807(3)
_cell_length_c                   16.9379(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2300.28(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    298.01(10)
_cell_measurement_theta_max      72.3060
_cell_measurement_theta_min      4.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05098
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8702
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         5.223
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -14.00   1.00    1.00    --  -40.15 -38.00-163.00   72
  2  ω    -40.00  -2.00   1.00    1.00    --  -40.15  38.00  -8.00   38
  3  ω     85.00 125.00   1.00    1.00    --  104.74 -38.00-163.00   40
  4  ω    104.00 146.00   1.00    1.00    --  104.74  38.00  -8.00   42
  5  ω    -80.00 -37.00   1.00    1.00    --  -40.15 125.00-180.00   43
  6  ω     26.00  97.00   1.00    1.00    --   40.15-125.00  60.00   71
  7  ω    100.00 178.00   1.00    1.00    --  104.74 111.00 -60.00   78
  8  ω    101.00 177.00   1.00    1.00    --  104.74 111.00 120.00   76
  9  ω     60.00 104.00   1.00    1.00    --  104.74-111.00 120.00   44
 10  ω    106.00 131.00   1.00    1.00    --  104.74 -45.00   0.00   25
 11  ω     80.00 177.00   1.00    1.00    --  104.74  77.00-180.00   97
 12  ω    100.00 171.00   1.00    1.00    --  104.74 111.00 -90.00   71
 13  ω     30.00  85.00   1.00    1.00    --  104.74-111.00  60.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0065959000
_diffrn_orient_matrix_UB_12      0.1213670000
_diffrn_orient_matrix_UB_13      0.0540630000
_diffrn_orient_matrix_UB_21      -0.0561993000
_diffrn_orient_matrix_UB_22      0.0820558000
_diffrn_orient_matrix_UB_23      -0.0622934000
_diffrn_orient_matrix_UB_31      -0.1007151000
_diffrn_orient_matrix_UB_32      -0.0377945000
_diffrn_orient_matrix_UB_33      0.0382983000
_diffrn_oxdiff_digest_frames     
;
01b12b18e83d6aed74f1f76d4f1f934d5800034cc7c
;
_diffrn_oxdiff_digest_hkl        
;
017dde297369803e32d2a9c636fdc5996fb755
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1717
_reflns_number_total             2002
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+5.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.48790(3) 0.61138(4) 0.45444(2) 0.0379(2) Uani 1 1 d . . . . .
S1 S 0.6755(2) 0.3639(2) 0.50446(18) 0.0535(6) Uani 1 1 d . . . . .
S3 S 0.5634(2) 0.5091(2) 0.65211(15) 0.0602(7) Uani 1 1 d . . . . .
S2 S 0.8122(2) 0.5132(3) 0.39739(19) 0.0603(7) Uani 1 1 d . . . . .
S4 S 0.6078(2) 0.7918(3) 0.68058(16) 0.0643(8) Uani 1 1 d . . . . .
N3 N 0.5391(6) 0.7180(8) 0.5493(4) 0.0435(18) Uani 1 1 d . . . . .
N1 N 0.6335(6) 0.5875(7) 0.4191(5) 0.0457(18) Uani 1 1 d . . . . .
N4 N 0.5481(8) 0.8500(8) 0.5428(5) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6733(7) 0.6786(8) 0.3673(5) 0.0506(19) Uani 1 1 d . . . . .
C1 C 0.6951(7) 0.4932(9) 0.4413(5) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.5834(9) 0.9038(10) 0.6055(7) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.7659(8) 0.6515(9) 0.3503(7) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.5662(8) 0.6685(9) 0.6197(6) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.8278(9) 0.7342(11) 0.2978(7) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.887406 0.760831 0.325195 0.097 Uiso 1 1 calc GR . . . .
H3B H 0.790269 0.810518 0.282510 0.097 Uiso 1 1 calc GR . . . .
H3C H 0.845819 0.684924 0.251629 0.097 Uiso 1 1 calc GR . . . .
C6 C 0.6018(11) 1.0489(10) 0.6166(7) 0.074(4) Uani 1 1 d . . . . .
H6A H 0.549682 1.085487 0.648946 0.111 Uiso 1 1 calc GR . . . .
H6B H 0.601943 1.091667 0.566130 0.111 Uiso 1 1 calc GR . . . .
H6C H 0.665456 1.061777 0.641903 0.111 Uiso 1 1 calc GR . . . .


_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 Pt1 2.7621(8) 5_666 ?
Pt1 S1 2.302(3) 5_666 ?
Pt1 S3 2.287(2) 5_666 ?
Pt1 N3 2.056(7) . ?
Pt1 N1 2.047(8) . ?
S1 C1 1.717(10) . ?
S3 C4 1.713(10) . ?
S2 C1 1.741(9) . ?
S2 C2 1.731(11) . ?
S4 C5 1.739(12) . ?
S4 C4 1.717(9) . ?
N3 N4 1.354(12) . ?
N3 C4 1.343(12) . ?
N1 N2 1.382(11) . ?
N1 C1 1.319(12) . ?
N4 C5 1.285(13) . ?
N2 C2 1.297(14) . ?
C5 C6 1.509(14) . ?
C2 C3 1.477(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
S1 Pt1 Pt1 91.81(6) 5_666 5_666 ?
S3 Pt1 Pt1 92.04(6) 5_666 5_666 ?
S3 Pt1 S1 90.79(11) 5_666 5_666 ?
N3 Pt1 Pt1 87.6(2) . 5_666 ?
N3 Pt1 S1 91.2(3) . 5_666 ?
N3 Pt1 S3 178.0(3) . 5_666 ?
N1 Pt1 Pt1 87.4(2) . 5_666 ?
N1 Pt1 S1 179.2(2) . 5_666 ?
N1 Pt1 S3 89.4(2) . 5_666 ?
N1 Pt1 N3 88.6(3) . . ?
C1 S1 Pt1 104.4(3) . 5_666 ?
C4 S3 Pt1 105.1(3) . 5_666 ?
C2 S2 C1 88.4(5) . . ?
C4 S4 C5 88.8(5) . . ?
N4 N3 Pt1 119.3(6) . . ?
C4 N3 Pt1 125.8(6) . . ?
C4 N3 N4 114.9(8) . . ?
N2 N1 Pt1 118.1(6) . . ?
C1 N1 Pt1 126.5(6) . . ?
C1 N1 N2 115.4(8) . . ?
C5 N4 N3 112.8(8) . . ?
C2 N2 N1 111.3(8) . . ?
S1 C1 S2 119.5(5) . . ?
N1 C1 S1 129.9(8) . . ?
N1 C1 S2 110.6(7) . . ?
N4 C5 S4 113.2(8) . . ?
N4 C5 C6 125.4(11) . . ?
C6 C5 S4 121.4(9) . . ?
N2 C2 S2 114.2(8) . . ?
N2 C2 C3 122.9(10) . . ?
C3 C2 S2 122.8(8) . . ?
S3 C4 S4 120.4(6) . . ?
N3 C4 S3 129.4(7) . . ?
N3 C4 S4 110.2(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.233
_oxdiff_exptl_absorpt_empirical_full_min 0.273
