# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_230425_pt2cooh_100k
_database_code_depnum_ccdc_archive 'CCDC 2251726'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 N2 O6 Pt, C2 H6 O S'
_chemical_formula_sum            'C24 H20 N2 O7 Pt S'
_chemical_formula_weight         675.57
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.900(2)
_cell_length_b                   7.7115(10)
_cell_length_c                   18.708(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.105(4)
_cell_angle_gamma                90
_cell_volume                     2288.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.099
_exptl_absorpt_coefficient_mu    6.274
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.5674.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.2920
-1.00 0.00 0.00 0.1130
0.00 1.00 -1.00 0.3060
0.00 0.00 -1.00 0.0340
0.00 0.00 1.00 0.0420
1.00 -1.00 -1.00 0.1090
1.00 1.00 1.00 0.3050
1.00 0.00 0.00 0.1050

_exptl_crystal_size_max          0.685
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16687
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4402
_reflns_number_total             4594
_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       'Bruker APEX3'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.074
_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)+(0.0600P)²+9.9919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C13(H13), C2(H2), C3(H3A), C10(H10), C15(H15), C7(H7),
 C5(H5A), C19(H19), C18(H18), C21(H21)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.52984(2) 0.69511(2) 0.52306(2) 0.01201(10) Uani 1 1 d . . . . .
S1 S 0.80891(15) 0.8230(3) 0.72208(14) 0.0545(6) Uani 1 1 d . . . . .
O1 O 0.4465(3) 0.7124(5) 0.5980(2) 0.0167(8) Uani 1 1 d . . . . .
O2 O 0.5998(2) 0.5633(5) 0.59692(18) 0.0171(7) Uani 1 1 d . . . . .
N005 N 0.4624(3) 0.8258(5) 0.4499(2) 0.0156(9) Uani 1 1 d . . . . .
N006 N 0.6117(3) 0.6777(5) 0.4493(3) 0.0148(9) Uani 1 1 d . . . . .
O4 O 0.1074(3) 1.1394(6) 0.5235(2) 0.0335(10) Uani 1 1 d . . . . .
C12 C 0.5879(4) 0.8264(7) 0.2595(3) 0.0223(12) Uani 1 1 d . . . . .
H12 H 0.616988 0.822551 0.216938 0.027 Uiso 1 1 calc R U . . .
O6 O 0.9542(3) 0.2012(6) 0.6288(2) 0.0318(11) Uani 1 1 d . . . . .
O3 O 0.0910(3) 1.0234(6) 0.6320(2) 0.0344(10) Uani 1 1 d . . . . .
H3 H 0.047422 1.085347 0.629108 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5805(3) 0.7540(7) 0.3829(3) 0.0163(10) Uani 1 1 d . . . . .
C1 C 0.3752(3) 0.7936(6) 0.5876(3) 0.0152(11) Uani 1 1 d . . . . .
C11 C 0.5106(3) 0.9119(7) 0.2594(3) 0.0206(11) Uani 1 1 d . . . . .
H11 H 0.487701 0.967250 0.216989 0.025 Uiso 1 1 calc R U . . .
O5 O 0.9558(3) 0.2888(6) 0.5143(3) 0.0306(10) Uani 1 1 d . . . . .
H5 H 1.008139 0.274983 0.521627 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5020(3) 0.8364(7) 0.3833(3) 0.0150(10) Uani 1 1 d . . . . .
C13 C 0.6226(4) 0.7473(8) 0.3208(3) 0.0204(11) Uani 1 1 d . . . . .
H13 H 0.675120 0.688675 0.320401 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3224(4) 0.7884(7) 0.6448(3) 0.0188(11) Uani 1 1 d . . . . .
H2 H 0.340790 0.726790 0.687047 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2452(3) 0.8694(8) 0.6417(3) 0.0218(11) Uani 1 1 d . . . . .
H3A H 0.211102 0.862989 0.681264 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4671(3) 0.9164(7) 0.3209(3) 0.0190(10) Uani 1 1 d . . . . .
H10 H 0.414032 0.973139 0.320670 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6853(3) 0.6097(7) 0.4598(3) 0.0165(10) Uani 1 1 d . . . . .
H15 H 0.721319 0.617349 0.421553 0.020 Uiso 1 1 calc R U . . .
C7 C 0.3894(3) 0.8977(6) 0.4583(3) 0.0143(9) Uani 1 1 d . . . . .
H7 H 0.363257 0.961927 0.419525 0.017 Uiso 1 1 calc R U . . .
C4 C 0.2164(3) 0.9627(7) 0.5792(3) 0.0213(11) Uani 1 1 d . . . . .
C5 C 0.2665(3) 0.9685(7) 0.5214(3) 0.0170(10) Uani 1 1 d . . . . .
H5A H 0.247035 1.029580 0.479304 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3462(3) 0.8850(6) 0.5238(3) 0.0159(10) Uani 1 1 d . . . . .
C17 C 0.6741(3) 0.5020(6) 0.5875(3) 0.0142(10) Uani 1 1 d . . . . .
C19 C 0.7932(4) 0.3350(7) 0.6401(3) 0.0214(11) Uani 1 1 d . . . . .
H19 H 0.818838 0.271780 0.679481 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7149(3) 0.4048(7) 0.6448(3) 0.0202(11) Uani 1 1 d . . . . .
H18 H 0.686751 0.388063 0.687381 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7185(3) 0.5234(7) 0.5237(3) 0.0165(10) Uani 1 1 d . . . . .
C8 C 0.1342(3) 1.0495(8) 0.5748(3) 0.0237(12) Uani 1 1 d . . . . .
C22 C 0.9201(4) 0.2761(8) 0.5756(3) 0.0234(12) Uani 1 1 d . . . . .
C21 C 0.7991(3) 0.4488(7) 0.5211(3) 0.0192(11) Uani 1 1 d . . . . .
H21 H 0.828552 0.463120 0.479047 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8365(3) 0.3559(7) 0.5775(3) 0.0211(11) Uani 1 1 d . . . . .
C24 C 0.7448(4) 0.9375(10) 0.6846(5) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.741324 1.046660 0.711101 0.076 Uiso 1 1 calc R U . . .
H24B H 0.689723 0.879769 0.682047 0.076 Uiso 1 1 calc R U . . .
H24C H 0.760932 0.961671 0.636046 0.076 Uiso 1 1 calc R U . . .
O7 O 0.8682(7) 0.9555(13) 0.7799(4) 0.118(4) Uani 1 1 d . . . . .
C23 C 0.8820(7) 0.7776(13) 0.6595(6) 0.067(3) Uani 1 1 d . . . . .
H23A H 0.855894 0.702897 0.621786 0.101 Uiso 1 1 calc R U . . .
H23B H 0.930821 0.718341 0.683285 0.101 Uiso 1 1 calc R U . . .
H23C H 0.900347 0.886180 0.638261 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 2.001(4) . ?
Pt1 O2 1.990(3) . ?
Pt1 N005 1.957(4) . ?
Pt1 N006 1.968(5) . ?
S1 C24 1.486(7) . ?
S1 O7 1.719(11) . ?
S1 C23 1.743(11) . ?
O1 C1 1.298(7) . ?
O2 C17 1.296(6) . ?
N005 C9 1.437(7) . ?
N005 C7 1.306(7) . ?
N006 C14 1.431(7) . ?
N006 C15 1.285(7) . ?
O4 C8 1.234(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(8) . ?
C12 C13 1.378(8) . ?
O6 C22 1.242(7) . ?
O3 H3 0.8400 . ?
O3 C8 1.328(7) . ?
C14 C9 1.402(8) . ?
C14 C13 1.382(8) . ?
C1 C2 1.407(8) . ?
C1 C6 1.434(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(7) . ?
O5 H5 0.8400 . ?
O5 C22 1.318(8) . ?
C9 C10 1.401(7) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.419(8) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.434(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.449(7) . ?
C4 C5 1.391(7) . ?
C4 C8 1.466(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.419(7) . ?
C17 C18 1.426(7) . ?
C17 C16 1.440(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(8) . ?
C19 C20 1.409(8) . ?
C18 H18 0.9500 . ?
C16 C21 1.409(7) . ?
C22 C20 1.467(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O2 Pt1 O1 84.98(15) . . ?
N005 Pt1 O1 95.66(17) . . ?
N005 Pt1 O2 179.27(17) . . ?
N005 Pt1 N006 84.33(19) . . ?
N006 Pt1 O1 179.90(17) . . ?
N006 Pt1 O2 95.02(17) . . ?
C24 S1 O7 105.7(5) . . ?
C24 S1 C23 105.7(5) . . ?
O7 S1 C23 100.4(5) . . ?
C1 O1 Pt1 122.8(4) . . ?
C17 O2 Pt1 124.1(3) . . ?
C9 N005 Pt1 112.5(3) . . ?
C7 N005 Pt1 125.5(4) . . ?
C7 N005 C9 122.0(4) . . ?
C14 N006 Pt1 112.1(3) . . ?
C15 N006 Pt1 124.1(4) . . ?
C15 N006 C14 123.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.7(5) . . ?
C8 O3 H3 109.5 . . ?
C9 C14 N006 115.7(5) . . ?
C13 C14 N006 123.8(5) . . ?
C13 C14 C9 120.5(5) . . ?
O1 C1 C2 115.7(5) . . ?
O1 C1 C6 126.0(5) . . ?
C2 C1 C6 118.3(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C22 O5 H5 109.5 . . ?
C14 C9 N005 115.2(4) . . ?
C10 C9 N005 125.2(5) . . ?
C10 C9 C14 119.6(5) . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N006 C15 H15 116.8 . . ?
N006 C15 C16 126.4(5) . . ?
C16 C15 H15 116.8 . . ?
N005 C7 H7 118.2 . . ?
N005 C7 C6 123.6(4) . . ?
C6 C7 H7 118.2 . . ?
C3 C4 C8 120.8(5) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 C8 120.0(5) . . ?
C4 C5 H5A 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C7 126.4(5) . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C7 114.8(4) . . ?
O2 C17 C18 117.3(4) . . ?
O2 C17 C16 125.3(4) . . ?
C18 C17 C16 117.4(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(5) . . ?
C19 C18 H18 119.1 . . ?
C15 C16 C17 124.8(5) . . ?
C21 C16 C15 116.3(5) . . ?
C21 C16 C17 118.9(5) . . ?
O4 C8 O3 122.9(5) . . ?
O4 C8 C4 123.9(5) . . ?
O3 C8 C4 113.3(5) . . ?
O6 C22 O5 122.7(5) . . ?
O6 C22 C20 121.2(6) . . ?
O5 C22 C20 116.0(5) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.1(5) . . ?
C20 C21 H21 119.0 . . ?
C19 C20 C22 118.0(5) . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 C22 122.8(5) . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 O1 C1 C2 177.8(3) . . . . ?
Pt1 O1 C1 C6 -1.8(7) . . . . ?
Pt1 O2 C17 C18 -177.8(3) . . . . ?
Pt1 O2 C17 C16 1.9(7) . . . . ?
Pt1 N005 C9 C14 -0.4(6) . . . . ?
Pt1 N005 C9 C10 177.6(4) . . . . ?
Pt1 N005 C7 C6 -2.3(7) . . . . ?
Pt1 N006 C14 C9 4.3(6) . . . . ?
Pt1 N006 C14 C13 -174.8(4) . . . . ?
Pt1 N006 C15 C16 5.3(8) . . . . ?
O1 C1 C2 C3 179.5(5) . . . . ?
O1 C1 C6 C7 2.7(8) . . . . ?
O1 C1 C6 C5 -179.4(5) . . . . ?
O2 C17 C18 C19 -179.9(5) . . . . ?
O2 C17 C16 C15 -2.8(8) . . . . ?
O2 C17 C16 C21 -179.9(5) . . . . ?
N005 C9 C10 C11 -177.6(5) . . . . ?
N005 C7 C6 C1 -0.4(8) . . . . ?
N005 C7 C6 C5 -178.4(5) . . . . ?
N006 C14 C9 N005 -2.6(7) . . . . ?
N006 C14 C9 C10 179.3(5) . . . . ?
N006 C14 C13 C12 -179.3(5) . . . . ?
N006 C15 C16 C17 -1.2(9) . . . . ?
N006 C15 C16 C21 175.9(5) . . . . ?
C12 C11 C10 C9 0.9(8) . . . . ?
O6 C22 C20 C19 -4.3(9) . . . . ?
O6 C22 C20 C21 176.0(6) . . . . ?
C14 N006 C15 C16 -176.5(5) . . . . ?
C14 C9 C10 C11 0.4(8) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
O5 C22 C20 C19 175.6(5) . . . . ?
O5 C22 C20 C21 -4.2(9) . . . . ?
C9 N005 C7 C6 177.8(5) . . . . ?
C9 C14 C13 C12 1.7(9) . . . . ?
C13 C12 C11 C10 -0.9(8) . . . . ?
C13 C14 C9 N005 176.5(5) . . . . ?
C13 C14 C9 C10 -1.6(8) . . . . ?
C2 C1 C6 C7 -176.9(5) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C4 C8 179.8(5) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C3 C4 C8 O4 176.4(6) . . . . ?
C3 C4 C8 O3 -3.1(8) . . . . ?
C15 N006 C14 C9 -174.1(5) . . . . ?
C15 N006 C14 C13 6.8(8) . . . . ?
C15 C16 C21 C20 -177.1(5) . . . . ?
C7 N005 C9 C14 179.4(5) . . . . ?
C7 N005 C9 C10 -2.5(8) . . . . ?
C4 C5 C6 C1 -0.2(8) . . . . ?
C4 C5 C6 C7 177.9(5) . . . . ?
C5 C4 C8 O4 -4.8(9) . . . . ?
C5 C4 C8 O3 175.7(5) . . . . ?
C6 C1 C2 C3 -0.8(8) . . . . ?
C17 C16 C21 C20 0.2(8) . . . . ?
C18 C17 C16 C15 176.8(5) . . . . ?
C18 C17 C16 C21 -0.2(7) . . . . ?
C18 C19 C20 C22 -179.3(5) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C16 C21 C20 C19 -0.3(8) . . . . ?
C16 C21 C20 C22 179.5(5) . . . . ?
C8 C4 C5 C6 -179.6(5) . . . . ?
C20 C19 C18 C17 -0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hexa_a
_database_code_depnum_ccdc_archive 'CCDC 2251727'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H13 N2 O4 Pt, H2 O'
_chemical_formula_sum            'C21 H15 N2 O5 Pt'
_chemical_formula_weight         570.44
_chemical_melting_point          ?
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'

_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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   19.9491(5)
_cell_length_b                   19.9491(5)
_cell_length_c                   8.8324(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3044.08(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    6.948
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36523
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1378
_reflns_number_total             1793
_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       'Bruker APEX3'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.728
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+17.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained planarity
 C8, C9, C10, C11, O3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim O3: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.5) C11(0.5) O5(0.25) H5A(0.25) H5B(0.25) O4(0.25) H4A(0.25)
 H4B(0.25) O2(0.5) H2A(0.5)
5.a Free rotating group:
 O5(H5A,H5B), O4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C2(H2), C3(H3), C4(H4), C5(H5)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O3 O 0.1671(12) 0.9790(13) 0.707(2) 0.153(9) Uani 0.5 1 d . U P A -1
C11 C 0.2064(18) 0.9557(16) 0.658(3) 0.112(8) Uani 0.5 1 d . U P A -1
O5 O 0.833(2) 0.949(2) 0.544(4) 0.100(11) Uani 0.25 1 d G U P B -1
H5A H 0.811034 0.946847 0.630136 0.151 Uiso 0.25 1 d G U P B -1
H5B H 0.798701 0.942107 0.476193 0.151 Uiso 0.25 1 d G U P B -1
O4 O 0.7435(16) 0.9738(17) 0.756(5) 0.079(10) Uani 0.25 1 d G U P C -2
H4A H 0.712565 0.992521 0.747619 0.118 Uiso 0.25 1 d G U P C -2
H4B H 0.714181 0.927012 0.790834 0.118 Uiso 0.25 1 d G U P C -2
Pt1 Pt 0.55477(3) 1.000000 0.750000 0.0475(2) Uani 1 2 d S T P . .
O1 O 0.5985(4) 0.9400(4) 0.6533(6) 0.0549(16) Uani 1 1 d . . . . .
N1 N 0.4537(4) 0.9445(4) 0.6523(7) 0.0493(18) Uani 1 1 d . . . . .
C1 C 0.5596(6) 0.8839(5) 0.5531(8) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.4352(6) 0.8882(5) 0.5556(10) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.384343 0.864779 0.514768 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4021(6) 0.9713(5) 0.6954(10) 0.056(2) Uani 1 1 d . U . . .
C9 C 0.3284(7) 0.9447(7) 0.6377(14) 0.078(3) Uani 1 1 d . U . . .
H9 H 0.309627 0.907426 0.558552 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2820(8) 0.9721(7) 0.6945(15) 0.097(4) Uani 1 1 d . U . . .
C2 C 0.5985(7) 0.8486(6) 0.4897(10) 0.068(3) Uani 1 1 d . . . . .
H2 H 0.649317 0.863722 0.523794 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5659(8) 0.7936(6) 0.3811(10) 0.073(3) Uani 1 1 d . . . . .
H3 H 0.594524 0.771919 0.338560 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4906(8) 0.7684(6) 0.3309(11) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.468334 0.730139 0.253932 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4497(7) 0.7988(6) 0.3930(10) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.397861 0.780000 0.361006 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4821(6) 0.8584(5) 0.5052(9) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.1911(17) 0.9271(16) 0.523(4) 0.149(9) Uani 0.5 1 d . U P A -1
H2A H 0.171415 0.878784 0.527721 0.223 Uiso 0.5 1 calc R U P A -1


_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
O3 C11 1.17(3) . ?
C11 C10 1.41(3) . ?
C11 O2 1.29(4) . ?
O5 H5A 0.8707 . ?
O5 H5B 0.8693 . ?
O4 H4A 0.8708 . ?
O4 H4B 0.8716 . ?
Pt1 O1 1.991(6) . ?
Pt1 O1 1.991(7) 5_676 ?
Pt1 N1 1.950(8) 5_676 ?
Pt1 N1 1.950(8) . ?
O1 C1 1.330(11) . ?
N1 C7 1.308(11) . ?
N1 C8 1.429(12) . ?
C1 C2 1.400(14) . ?
C1 C6 1.429(14) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(14) . ?
C8 C8 1.38(2) 5_676 ?
C8 C9 1.388(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(17) . ?
C10 C10 1.37(3) 5_676 ?
C2 H2 0.9500 . ?
C2 C3 1.355(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.430(12) . ?
O2 H2A 0.8404 . ?

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
O3 C11 C10 132(3) . . ?
O3 C11 O2 117(3) . . ?
O2 C11 C10 107(3) . . ?
H5A O5 H5B 104.6 . . ?
H4A O4 H4B 104.4 . . ?
O1 Pt1 O1 84.8(4) . 5_676 ?
N1 Pt1 O1 178.1(3) . 5_676 ?
N1 Pt1 O1 178.1(3) 5_676 . ?
N1 Pt1 O1 96.2(3) . . ?
N1 Pt1 O1 96.2(3) 5_676 5_676 ?
N1 Pt1 N1 82.9(4) . 5_676 ?
C1 O1 Pt1 123.0(6) . . ?
C7 N1 Pt1 123.0(7) . . ?
C7 N1 C8 123.2(9) . . ?
C8 N1 Pt1 113.8(6) . . ?
O1 C1 C2 116.9(10) . . ?
O1 C1 C6 124.7(9) . . ?
C2 C1 C6 118.5(9) . . ?
N1 C7 H7 116.3 . . ?
N1 C7 C6 127.3(9) . . ?
C6 C7 H7 116.4 . . ?
C8 C8 N1 114.7(5) 5_676 . ?
C8 C8 C9 119.6(7) 5_676 . ?
C9 C8 N1 125.7(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(12) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 132(2) . . ?
C10 C10 C11 107.6(16) 5_676 . ?
C10 C10 C9 119.9(8) 5_676 . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(12) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(11) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(11) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 117.3(10) . . ?
C7 C6 C1 125.8(8) . . ?
C7 C6 C5 116.8(10) . . ?
C11 O2 H2A 109.8 . . ?

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
O3 C11 C10 C9 179.9(6) . . . . ?
O3 C11 C10 C10 -2.0(19) . . . 5_676 ?
Pt1 O1 C1 C2 177.5(6) . . . . ?
Pt1 O1 C1 C6 -1.7(10) . . . . ?
Pt1 N1 C7 C6 -0.3(11) . . . . ?
Pt1 N1 C8 C8 -3.4(11) . . . 5_676 ?
Pt1 N1 C8 C9 176.6(7) . . . . ?
O1 C1 C2 C3 -176.7(8) . . . . ?
O1 C1 C6 C7 0.1(12) . . . . ?
O1 C1 C6 C5 178.3(7) . . . . ?
N1 C7 C6 C1 1.0(13) . . . . ?
N1 C7 C6 C5 -177.2(8) . . . . ?
N1 C8 C9 C10 176.4(8) . . . . ?
C1 C2 C3 C4 -1.8(15) . . . . ?
C7 N1 C8 C8 177.0(9) . . . 5_676 ?
C7 N1 C8 C9 -3.0(13) . . . . ?
C8 N1 C7 C6 179.3(7) . . . . ?
C8 C8 C9 C10 -3.7(17) 5_676 . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C8 C9 C10 C10 2.2(19) . . . 5_676 ?
C2 C1 C6 C7 -179.1(8) . . . . ?
C2 C1 C6 C5 -0.9(11) . . . . ?
C2 C3 C4 C5 -0.7(14) . . . . ?
C3 C4 C5 C6 2.3(14) . . . . ?
C4 C5 C6 C1 -1.5(12) . . . . ?
C4 C5 C6 C7 176.9(8) . . . . ?
C6 C1 C2 C3 2.5(13) . . . . ?
O2 C11 C10 C9 -21(2) . . . . ?
O2 C11 C10 C10 157(2) . . . 5_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
