# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_hs38
_database_code_depnum_ccdc_archive 'CCDC 2359629'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N10 O6 Pt, 2(H2 O)'
_chemical_formula_sum            'C10 H14 N10 O8 Pt'
_chemical_formula_weight         597.40
_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 0.0181 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'

_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                   8.41391(5)
_cell_length_b                   8.47823(5)
_cell_length_c                   12.06815(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.5019(5)
_cell_angle_gamma                90
_cell_volume                     860.062(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3530
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.299
_shelx_estimated_absorpt_T_min   0.185
_exptl_absorpt_coefficient_mu    15.922
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -1 0.0699
0 4 -5 0.0612
5 0 1 0.1091
-5 0 0 0.1019
0 0 -8 0.0653
0 0 8 0.0418
0 -5 -1 0.0567
0 3 6 0.0648
1 0 -8 0.0560

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25444
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.477
_diffrn_reflns_theta_min         5.262
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00  60.00   99
  2  ω    -87.00  -7.00   1.00    1.00    --  -41.82 126.00 124.00   80
  3  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00-120.00   99
  4  ω    -21.00  74.00   1.00    1.00    --   41.82 -77.00-150.00   95
  5  ω     17.00 116.00   1.00    1.00    --   41.82  37.00 120.00   99
  6  ω     28.00  98.00   1.00    1.00    --   41.82-126.00  47.00   70
  7  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 150.00   78
  8  ω     97.00 178.00   1.00    1.00    --  107.00 125.00  90.00   81
  9  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -60.00   97
 10  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  90.00   97
 11  ω     34.00 113.00   1.00    1.00    --  107.00-126.00  47.00   79
 12  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -90.00   78
 13  ω    103.00 178.00   1.00    1.00    --  107.00  77.00-120.00   75
 14  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -60.00   78
 15  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 -60.00   83
 16  ω     97.00 178.00   1.00    1.00    --  107.00 125.00-120.00   81
 17  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 -30.00   81
 18  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 -90.00   81
 19  ω    103.00 178.00   1.00    1.00    --  107.00  77.00 120.00   75
 20  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  30.00   83
 21  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 150.00   83
 22  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00 -60.00  101
 23  ω     31.00 109.00   1.00    1.00    --  107.00-112.00 -51.00   78
 24  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -30.00   97
 25  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00 -60.00   99
 26  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00-120.00  101
 27  ω     34.00 112.00   1.00    1.00    --  107.00-125.00-150.00   78
 28  ω     34.00 112.00   1.00    1.00    --  107.00-125.00-180.00   78
 29  ω    103.00 178.00   1.00    1.00    --  107.00  77.00  90.00   75
 30  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 120.00   81
 31  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 150.00   81
 32  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  60.00   83
 33  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  60.00   97
 34  ω     87.00 170.00   1.00    1.00    --  107.00 144.00 -67.00   83
 35  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00-150.00  100
 36  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00   0.00  100
 37  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 150.00  100
 38  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00  60.00   81
 39  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 -60.00  100
 40  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  60.00  100
 41  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-150.00   97
 42  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-150.00  100
 43  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-180.00  100
 44  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 120.00  100
 45  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-120.00   97
 46  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 150.00  100
 47  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -30.00  100
 48  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  30.00  100
 49  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -60.00  100
 50  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-120.00  100
 51  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  90.00  100
 52  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  60.00  100
 53  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -90.00  100
 54  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 150.00   97
 55  ω     78.00 178.00   1.00    1.00    --  107.00  61.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1729
_reflns_number_total             1737
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00354(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.163
_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)+(0.0241P)²+1.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0430
_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
2.a Free rotating group:
 O10(H10A)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C5(H5)
;
_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
Pt1 Pt 0.500000 0.500000 0.500000 0.00516(8) Uani 1 2 d S . P . .
O1 O 0.4318(3) 0.4798(2) 0.65685(18) 0.0117(4) Uani 1 1 d . . . . .
O10 O 0.6204(2) 0.2945(2) 0.78217(14) 0.0170(4) Uani 1 1 d G . . . .
H10A H 0.707591 0.304753 0.746667 0.026 Uiso 1 1 d G U . . .
O3A O -0.0356(2) 0.0790(2) 0.24890(18) 0.0296(5) Uani 1 1 d . . . . .
N1 N 0.3718(2) 0.3030(2) 0.46263(15) 0.0076(4) Uani 1 1 d . . . . .
O3B O 0.1019(2) 0.2650(2) 0.17609(15) 0.0208(4) Uani 1 1 d . . . . .
N7 N 0.3047(2) 0.6376(2) 0.45558(15) 0.0103(4) Uani 1 1 d . . . . .
N3 N 0.0770(2) 0.1696(2) 0.24880(17) 0.0146(4) Uani 1 1 d . . . . .
N8 N 0.1978(2) 0.6365(2) 0.51735(17) 0.0147(4) Uani 1 1 d . . . . .
C6 C 0.3797(3) 0.1775(3) 0.53066(18) 0.0105(4) Uani 1 1 d . . . . .
H6 H 0.447292 0.182083 0.595719 0.013 Uiso 1 1 calc R U . . .
C2 C 0.2769(3) 0.2987(3) 0.36977(17) 0.0096(4) Uani 1 1 d . . . . .
H2 H 0.271511 0.386622 0.320925 0.012 Uiso 1 1 calc R U . . .
N9 N 0.0896(3) 0.6443(3) 0.5715(2) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.1876(3) 0.1655(3) 0.34640(18) 0.0106(4) Uani 1 1 d . . . . .
C4 C 0.1922(3) 0.0354(3) 0.4151(2) 0.0136(5) Uani 1 1 d . . . . .
H4 H 0.129135 -0.055237 0.398587 0.016 Uiso 1 1 calc R U . . .
C5 C 0.2925(3) 0.0422(3) 0.5089(2) 0.0136(5) Uani 1 1 d . . . . .
H5 H 0.301336 -0.045363 0.557912 0.016 Uiso 1 1 calc R U . . .
H10B H 0.559(4) 0.348(4) 0.750(3) 0.024(9) Uiso 1 1 d . . . . .
H1 H 0.420(4) 0.555(4) 0.677(2) 0.000(8) Uiso 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 O1 2.009(2) . ?
Pt1 O1 2.009(2) 3_666 ?
Pt1 N1 2.0280(18) 3_666 ?
Pt1 N1 2.0280(18) . ?
Pt1 N7 2.0667(19) . ?
Pt1 N7 2.0667(19) 3_666 ?
O1 H1 0.69(3) . ?
O10 H10A 0.8699 . ?
O10 H10B 0.78(4) . ?
O3A N3 1.220(3) . ?
N1 C6 1.344(3) . ?
N1 C2 1.348(3) . ?
O3B N3 1.218(3) . ?
N7 N8 1.193(3) . ?
N3 C3 1.469(3) . ?
N8 N9 1.146(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?

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
O1 Pt1 O1 180.0 . 3_666 ?
O1 Pt1 N1 88.19(8) . . ?
O1 Pt1 N1 91.81(8) 3_666 . ?
O1 Pt1 N1 88.19(8) 3_666 3_666 ?
O1 Pt1 N1 91.81(8) . 3_666 ?
O1 Pt1 N7 87.95(8) 3_666 . ?
O1 Pt1 N7 92.05(8) . . ?
O1 Pt1 N7 92.05(8) 3_666 3_666 ?
O1 Pt1 N7 87.95(8) . 3_666 ?
N1 Pt1 N1 180.0 . 3_666 ?
N1 Pt1 N7 89.89(7) . . ?
N1 Pt1 N7 90.11(7) 3_666 . ?
N1 Pt1 N7 89.90(7) 3_666 3_666 ?
N1 Pt1 N7 90.11(7) . 3_666 ?
N7 Pt1 N7 180.0 . 3_666 ?
Pt1 O1 H1 108(2) . . ?
H10A O10 H10B 104.4 . . ?
C6 N1 Pt1 120.31(15) . . ?
C6 N1 C2 119.9(2) . . ?
C2 N1 Pt1 119.81(15) . . ?
N8 N7 Pt1 116.50(15) . . ?
O3A N3 C3 116.7(2) . . ?
O3B N3 O3A 125.2(2) . . ?
O3B N3 C3 118.07(19) . . ?
N9 N8 N7 174.6(3) . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C5 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
N1 C2 H2 120.3 . . ?
N1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 N3 117.7(2) . . ?
C4 C3 N3 120.1(2) . . ?
C4 C3 C2 122.1(2) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(2) . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?

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 N1 C6 C5 179.05(18) . . . . ?
Pt1 N1 C2 C3 -178.59(15) . . . . ?
O3A N3 C3 C2 -156.1(2) . . . . ?
O3A N3 C3 C4 19.8(3) . . . . ?
N1 C6 C5 C4 -0.8(4) . . . . ?
N1 C2 C3 N3 175.68(19) . . . . ?
N1 C2 C3 C4 -0.1(3) . . . . ?
O3B N3 C3 C2 22.0(3) . . . . ?
O3B N3 C3 C4 -162.1(2) . . . . ?
N3 C3 C4 C5 -176.5(2) . . . . ?
C6 N1 C2 C3 0.6(3) . . . . ?
C2 N1 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_hs41
_database_code_depnum_ccdc_archive 'CCDC 2360200'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 N8 O4 Pt, 2(C H4 O)'
_chemical_formula_sum            'C14 H24 N8 O6 Pt'
_chemical_formula_weight         595.50
_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 0.0181 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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.49583(11)
_cell_length_b                   11.24240(14)
_cell_length_c                   12.31797(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.6288(15)
_cell_angle_gamma                90
_cell_volume                     994.64(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.4060
_cell_measurement_theta_min      5.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -5 -3 0.1155
-1 1 -7 0.1166
-3 5 1 0.0730
-3 5 -2 0.0737
1 -2 6 0.1032
4 5 -3 0.0093
-4 -5 3 0.0131
1 -2 -8 0.1271
1 -7 -1 0.0969
-1 7 1 0.0969
5 1 -4 0.0561

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.026
_exptl_crystal_size_rad          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.057
_diffrn_reflns_theta_min         5.434
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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     48.00 131.00   0.50    0.40    --  113.25-152.00-116.00  166
  2  ω     48.00 112.00   0.50    0.10    --   47.92-152.00-116.00  128
  3  ω     36.00 121.00   0.50    0.10    --   47.92  37.00 -60.00  170
  4  ω     36.00 121.00   0.50    0.10    --   47.92  37.00  90.00  170
  5  ω     33.00 119.00   0.50    0.10    --   47.92  57.00 150.00  172
  6  ω     32.00  93.00   0.50    0.10    --   47.92-121.00  43.00  122
  7  ω     42.00 111.00   0.50    0.40    --  113.25-125.00  30.00  138
  8  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00  60.00  128
  9  ω     42.00 110.00   0.50    0.40    --  113.25-121.00  43.00  136
 10  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00 -90.00  128
 11  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00-120.00  128
 12  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00-150.00  128
 13  ω     42.00 111.00   0.50    0.40    --  113.25-125.00-180.00  138
 14  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00-180.00  128
 15  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00  30.00  128
 16  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00  90.00  128
 17  ω     42.00 106.00   0.50    0.40    --  113.25 -94.00 120.00  128
 18  ω    -26.00  23.00   0.50    0.10    --   47.92 -19.00  60.00   98
 19  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00  30.00   60
 20  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00  90.00   60
 21  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00  60.00   60
 22  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00   0.00   60
 23  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00 -30.00   60
 24  ω    -26.00  23.00   0.50    0.10    --   47.92 -19.00  30.00   98
 25  ω     42.00  72.00   0.50    0.40    --  113.25 -61.00-180.00   60
 26  ω     41.00 178.00   0.50    0.40    --  113.25   0.00 -90.00  274
 27  ω     97.00 178.00   0.50    0.40    --  113.25  61.00-150.00  162
 28  ω     91.00 178.00   0.50    0.40    --  113.25  77.00 -60.00  174
 29  ω     97.00 178.00   0.50    0.40    --  113.25  61.00   0.00  162
 30  ω    101.00 178.00   0.50    0.40    --  113.25  45.00  60.00  154
 31  ω    101.00 178.00   0.50    0.40    --  113.25  30.00  60.00  154
 32  ω    101.00 178.00   0.50    0.40    --  113.25  30.00 120.00  154
 33  ω     98.00 178.00   0.50    0.40    --  113.25 121.00 126.00  160
 34  ω     95.00 178.00   0.50    0.40    --  113.25 125.00  60.00  166
 35  ω     77.00 164.00   0.50    0.40    --  113.25 152.00 -73.00  174
 36  ω     95.00 178.00   0.50    0.40    --  113.25 125.00-150.00  166
 37  ω    -23.00  28.00   0.50    0.10    --  -47.92  19.00  60.00  102
 38  ω    -23.00  28.00   0.50    0.10    --  -47.92  19.00 -30.00  102
 39  ω    -50.00 -20.00   0.50    0.40    --  -91.75  45.00 -90.00   60
 40  ω    -50.00 -20.00   0.50    0.40    --  -91.75  45.00   0.00   60
 41  ω    -72.00 -19.00   0.50    0.40    --  -91.75  61.00 120.00  106
 42  ω    -84.00 -10.00   0.50    0.10    --  -47.92 121.00 126.00  148
 43  ω    -84.00 -19.00   0.50    0.40    --  -91.75 121.00 126.00  130
 44  ω   -104.00 -27.00   0.50    0.10    --  -47.92 152.00 -73.00  154
 45  ω   -163.00 -79.00   0.50    0.40    --  -91.75 -45.00 -60.00  168
 46  ω   -163.00 -69.00   0.50    0.40    --  -91.75 -77.00-170.84  188
 47  ω   -163.00 -71.00   0.50    0.40    --  -91.75 -71.00 -88.65  184
 48  ω   -163.00 -76.00   0.50    0.40    --  -91.75 -74.00  95.52  174
 49  ω   -163.00 -69.00   0.50    0.40    --  -91.75 -77.00 150.00  188
 50  ω   -163.00 -76.00   0.50    0.40    --  -91.75-121.00  43.00  174
 51  ω   -119.00 -73.00   0.50    0.10    --  -47.92-125.00 120.00   92
 52  ω   -119.00 -73.00   0.50    0.10    --  -47.92-125.00  60.00   92
 53  ω   -119.00 -55.00   0.50    0.10    --  -47.92-152.00-116.00  128
 54  ω   -119.00 -73.00   0.50    0.10    --  -47.92-125.00-120.00   92
 55  ω   -119.00 -73.00   0.50    0.10    --  -47.92-125.00-180.00   92
 56  ω   -147.00 -55.00   0.50    0.40    --  -91.75-152.00-116.00  184
 57  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00 -30.00  188
 58  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00 -90.00  188
 59  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00-150.00  188
 60  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00-180.00  188
 61  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00  30.00  188
 62  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00  60.00  188
 63  ω   -119.00 -25.00   0.50    0.10    --  -47.92 -77.00 120.00  188
 64  ω   -119.00 -33.00   0.50    0.10    --  -47.92 -57.00  90.00  172
 65  ω   -121.00 -35.00   0.50    0.10    --  -47.92 -37.00 -60.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2030
_reflns_number_total             2145
_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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.5839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0891
_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 C(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C4(H4), C5(H5)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C101(H10A,H10B,H10C)
3.c Idealised tetrahedral OH refined as rotating group:
 O100(H100)
;
_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
Pt1 Pt 0.500000 0.500000 0.000000 0.01250(12) Uani 1 2 d S . P . .
O1 O 0.2551(2) 0.56193(15) 0.01236(14) 0.0185(3) Uani 1 1 d D . . . .
C1 C 0.6144(3) 0.6104(2) 0.34404(19) 0.0170(4) Uani 1 1 d . . . . .
H1A H 0.583171 0.677864 0.381290 0.020 Uiso 1 1 calc R U . . .
C2 C 0.5532(3) 0.6005(2) 0.22733(19) 0.0168(4) Uani 1 1 d . . . . .
H2 H 0.479084 0.662343 0.184529 0.020 Uiso 1 1 calc R U . . .
N3 N 0.5955(6) 0.50650(18) 0.1730(4) 0.0146(8) Uani 1 1 d . . . . .
C4 C 0.6999(3) 0.4181(2) 0.23133(19) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.728915 0.351846 0.191640 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7659(3) 0.4215(2) 0.3475(2) 0.0182(5) Uani 1 1 d . . . . .
H5 H 0.840051 0.358341 0.387913 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7225(6) 0.5192(3) 0.4055(4) 0.0175(7) Uani 1 1 d . . . . .
O7 O 0.7879(5) 0.5166(2) 0.5193(3) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.7391(4) 0.6142(2) 0.5811(2) 0.0220(5) Uani 1 1 d . . . . .
H8A H 0.603435 0.617743 0.565499 0.033 Uiso 1 1 calc R U . . .
H8B H 0.784209 0.688832 0.557495 0.033 Uiso 1 1 calc R U . . .
H8C H 0.796398 0.602269 0.662509 0.033 Uiso 1 1 calc R U . . .
N9 N 0.5738(3) 0.67467(17) -0.00906(17) 0.0177(4) Uani 1 1 d . . . . .
N10 N 0.7155(3) 0.69077(18) -0.03713(17) 0.0197(4) Uani 1 1 d . . . . .
N11 N 0.8468(3) 0.7145(2) -0.0621(2) 0.0319(5) Uani 1 1 d . . . . .
O100 O 0.0566(4) 0.5233(2) 0.1628(3) 0.0224(5) Uani 1 1 d . . . . .
H100 H 0.123859 0.531826 0.119236 0.034 Uiso 1 1 calc R U . . .
C101 C 0.0488(4) 0.6322(2) 0.2197(2) 0.0252(5) Uani 1 1 d . . . . .
H10A H -0.027042 0.689597 0.166130 0.038 Uiso 1 1 calc R U . . .
H10B H 0.175021 0.663793 0.250743 0.038 Uiso 1 1 calc R U . . .
H10C H -0.006968 0.618349 0.281488 0.038 Uiso 1 1 calc R U . . .
H1 H 0.169(4) 0.539(4) -0.044(2) 0.038 Uiso 1 1 d D 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 2.0094(15) . ?
Pt1 O1 2.0095(15) 3_665 ?
Pt1 N3 2.046(5) 3_665 ?
Pt1 N3 2.046(5) . ?
Pt1 N9 2.0518(19) 3_665 ?
Pt1 N9 2.0518(19) . ?
O1 H1 0.847(19) . ?
C1 H1A 0.9500 . ?
C1 C2 1.383(3) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9500 . ?
C2 N3 1.337(4) . ?
N3 C4 1.340(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C6 O7 1.346(6) . ?
O7 C8 1.442(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 N10 1.221(3) . ?
N10 N11 1.143(3) . ?
O100 H100 0.8400 . ?
O100 C101 1.421(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 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
O1 Pt1 O1 180.0 . 3_665 ?
O1 Pt1 N3 92.09(13) . 3_665 ?
O1 Pt1 N3 87.91(13) . . ?
O1 Pt1 N3 87.91(13) 3_665 3_665 ?
O1 Pt1 N3 92.09(13) 3_665 . ?
O1 Pt1 N9 93.51(7) . 3_665 ?
O1 Pt1 N9 86.49(7) . . ?
O1 Pt1 N9 86.49(7) 3_665 3_665 ?
O1 Pt1 N9 93.51(7) 3_665 . ?
N3 Pt1 N3 180.0 . 3_665 ?
N3 Pt1 N9 89.82(9) . 3_665 ?
N3 Pt1 N9 90.18(9) 3_665 3_665 ?
N3 Pt1 N9 90.18(9) . . ?
N3 Pt1 N9 89.82(9) 3_665 . ?
N9 Pt1 N9 180.0 3_665 . ?
Pt1 O1 H1 109(3) . . ?
C2 C1 H1A 120.8 . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 H1A 120.8 . . ?
C1 C2 H2 119.0 . . ?
N3 C2 C1 121.9(3) . . ?
N3 C2 H2 119.0 . . ?
C2 N3 Pt1 119.2(2) . . ?
C2 N3 C4 120.2(4) . . ?
C4 N3 Pt1 120.6(2) . . ?
N3 C4 H4 119.4 . . ?
N3 C4 C5 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.1(3) . . ?
O7 C6 C1 124.4(3) . . ?
O7 C6 C5 116.5(3) . . ?
C6 O7 C8 117.5(3) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N10 N9 Pt1 115.28(15) . . ?
N11 N10 N9 175.0(2) . . ?
C101 O100 H100 109.5 . . ?
O100 C101 H10A 109.5 . . ?
O100 C101 H10B 109.5 . . ?
O100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O100 H100 O1 0.84 1.89 2.723(3) 173.9 . yes
O1 H1 O100 0.847(19) 2.01(2) 2.854(3) 172(4) 3_565 yes

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 N3 C4 C5 179.6(2) . . . . ?
C1 C2 N3 Pt1 -179.7(2) . . . . ?
C1 C2 N3 C4 0.0(5) . . . . ?
C1 C6 O7 C8 1.2(6) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 O7 -178.7(3) . . . . ?
C2 N3 C4 C5 0.0(5) . . . . ?
N3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 O7 178.8(3) . . . . ?
C5 C6 O7 C8 -177.7(3) . . . . ?
C6 C1 C2 N3 -0.1(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_hs43
_database_code_depnum_ccdc_archive 'CCDC 2360223'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H5 F N4 O Pt0.5)'
_chemical_formula_sum            'C10 H10 F2 N8 O2 Pt'
_chemical_formula_weight         507.35
_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 0.0181 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'
F F 0.0727 0.0534 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5213(2)
_cell_length_b                   9.1386(2)
_cell_length_c                   9.4163(3)
_cell_angle_alpha                87.630(2)
_cell_angle_beta                 71.112(2)
_cell_angle_gamma                85.2375(19)
_cell_volume                     691.32(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5990
_cell_measurement_theta_min      4.9700
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    19.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            39688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         4.857
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  29.00   1.00    1.00    --   38.00  90.00 -97.36   28
  2  ω    -66.00  33.00   1.00    1.00    --  -41.57  37.00-120.00   99
  3  ω   -115.00 -13.00   1.00    1.00    --  -41.57 -57.00  90.00  102
  4  ω     17.00 116.00   1.00    1.00    --   41.57  37.00-180.00   99
  5  ω    -21.00  74.00   1.00    1.00    --   41.57 -77.00  60.00   95
  6  ω      7.00  34.00   1.00    1.00    --   41.57  83.00-154.86   27
  7  ω     61.00 130.00   1.00    1.00    --   41.57 178.00   0.00   69
  8  ω     58.00 129.00   1.00    1.00    --   41.57-178.00  90.00   71
  9  ω     16.00  42.00   1.00    1.00    --   50.00  81.00 -63.08   26
 10  ω     16.00  42.00   1.00    1.00    --   50.00  81.00  67.15   26
 11  ω     16.00  42.00   1.00    1.00    --   50.00  82.00-120.70   26
 12  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 -20.76   26
 13  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 130.77   26
 14  ω     23.00 128.00   1.00    1.00    --   54.00  71.00-147.12  105
 15  ω     23.00 128.00   1.00    1.00    --   54.00  70.00  25.96  105
 16  ω     27.00 132.00   1.00    1.00    --   58.00  71.00 -68.70  105
 17  ω     36.00 139.00   1.00    1.00    --   66.00  66.00-156.75  103
 18  ω     35.00 140.00   1.00    1.00    --   66.00  70.00 -41.75  105
 19  ω     35.00 139.00   1.00    1.00    --   66.00  69.00-117.91  104
 20  ω     40.00 143.00   1.00    1.00    --   70.00  68.00  60.35  103
 21  ω     40.00 143.00   1.00    1.00    --   70.00  66.00  22.41  103
 22  ω     43.00 148.00   1.00    1.00    --   74.00  70.00 142.80  105
 23  ω     56.00 159.00   1.00    1.00    --   86.00  68.00 -74.33  103
 24  ω     65.00 164.00   1.00    1.00    --   90.00  41.00 107.25   99
 25  ω     60.00 163.00   1.00    1.00    --   90.00  66.00 158.54  103
 26  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  30.00  100
 27  ω     81.00 178.00   1.00    1.00    --  107.00  45.00   0.00   97
 28  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 150.00   83
 29  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -30.00  109
 30  ω     78.00 178.00   1.00    1.00    --  107.00  61.00   0.00  100
 31  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 120.00  100
 32  ω     78.00 178.00   1.00    1.00    --  107.00  60.00-159.00  100
 33  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-150.00  100
 34  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -90.00   78
 35  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -60.00  100
 36  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  60.00  100
 37  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -90.00  100
 38  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00   0.00   99
 39  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  90.00   83
 40  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-120.00   97
 41  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -60.00   78
 42  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 150.00  100
 43  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -30.00   78
 44  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00-180.00  109
 45  ω     34.00 112.00   1.00    1.00    --  107.00-125.00  90.00   78
 46  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -30.00  100
 47  ω     34.00 112.00   1.00    1.00    --  107.00-125.00  60.00   78
 48  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-120.00  100
 49  ω     34.00 112.00   1.00    1.00    --  107.00-125.00   0.00   78
 50  ω     79.00 178.00   1.00    1.00    --  107.00  58.00-103.63   99
 51  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 120.00   81
 52  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  90.00  100
 53  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  60.00   97
 54  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  30.00   97
 55  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-180.00  100
 56  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00-180.00   83
 57  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00  30.00  109
 58  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00 -60.00  109
 59  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00 120.00  109
 60  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00  60.00  109
 61  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00 -90.00  109
 62  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00   0.00  109
 63  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00 150.00  109
 64  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00 -30.00  109
 65  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00-120.00  109
 66  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00-150.00  109
 67  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00-180.00  109
 68  ω    -74.00  35.00   1.00    1.00    --  -41.57  77.00  90.00  109
 69  ω      8.00  42.00   1.00    1.00    --   41.57  80.00 -62.63   34
 70  ω      9.00  42.00   1.00    1.00    --   41.57  76.00 106.94   33
 71  ω     15.00 120.00   1.00    1.00    --   46.00  71.00 -40.51  105
 72  ω     22.00 122.00   1.00    1.00    --   50.00  55.00 136.82  100
 73  ω     23.00 128.00   1.00    1.00    --   54.00  71.00 163.54  105
 74  ω     32.00 135.00   1.00    1.00    --   62.00  68.00 163.68  103
 75  ω     39.00 138.00   1.00    1.00    --   66.00  50.00 -73.74   99
 76  ω     57.00 155.00   1.00    1.00    --   82.00  43.00  11.94   98
 77  ω     56.00 159.00   1.00    1.00    --   86.00  68.00 -74.33  103
 78  ω     60.00 163.00   1.00    1.00    --   90.00  66.00 158.54  103
 79  ω     72.00 171.00   1.00    1.00    --   98.00  48.00-174.41   99
 80  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  30.00   83
 81  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 -90.00   83
 82  ω     97.00 178.00   1.00    1.00    --  107.00 125.00  30.00   81
 83  ω    103.00 178.00   1.00    1.00    --  107.00  77.00-180.00   75
 84  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00   0.00  109
 85  ω     35.00 130.00   1.00    1.00    --  107.00 -61.00-150.00   95
 86  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00-180.00  101
 87  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00  90.00   99
 88  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 120.00   97
 89  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -30.00   97
 90  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 -30.00   83
 91  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00  90.00  109
 92  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00  60.00  109
 93  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00 -90.00   99
 94  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00  30.00  109
 95  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -30.00  109
 96  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -60.00  109
 97  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 120.00  109
 98  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 150.00  109
 99  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -90.00  109
100  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00-120.00  109
101  ω     34.00 136.00   1.00    1.00    --  107.00 -60.00  61.00  102
102  ω     34.00 136.00   1.00    1.00    --  107.00 -60.00  61.00  102
103  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00-150.00  109
104  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00-180.00  109
105  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2472
_reflns_number_total             2780
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.4335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Restrained distances
 O2-H2 = O1-H1
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C202(H202), C206(H206), C204(H204), C104(H104), C105(H105),
 C106(H106), C205(H205)
;
_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
Pt1 Pt 0.500000 0.500000 1.000000 0.01332(10) Uani 1 2 d S . P . .
Pt2 Pt 0.000000 1.000000 0.500000 0.01357(10) Uani 1 2 d S . P . .
F203 F 0.5462(4) 0.6713(4) 0.4746(4) 0.0534(9) Uani 1 1 d . . . . .
F103 F -0.0349(4) 0.8368(3) 1.0065(3) 0.0347(6) Uani 1 1 d . . . . .
N201 N 0.1994(4) 0.9361(4) 0.5666(4) 0.0153(6) Uani 1 1 d . . . . .
N101 N 0.2987(4) 0.5583(4) 0.9344(4) 0.0152(6) Uani 1 1 d . . . . .
N208 N 0.2438(4) 1.0136(3) 0.2158(4) 0.0200(6) Uani 1 1 d . . . . .
N108 N 0.7224(4) 0.4972(3) 0.7023(4) 0.0201(6) Uani 1 1 d . . . . .
C102 C 0.1969(5) 0.6773(4) 0.9932(5) 0.0204(8) Uani 1 1 d . . . . .
H102 H 0.217886 0.733062 1.067175 0.024 Uiso 1 1 calc R U . . .
C203 C 0.4401(6) 0.7800(5) 0.5471(5) 0.0253(9) Uani 1 1 d . . . . .
C202 C 0.3100(5) 0.8266(5) 0.4955(5) 0.0212(8) Uani 1 1 d . . . . .
H202 H 0.298183 0.782174 0.410453 0.025 Uiso 1 1 calc R U . . .
C206 C 0.2183(5) 0.9992(4) 0.6863(5) 0.0236(8) Uani 1 1 d . . . . .
H206 H 0.140492 1.076392 0.735403 0.028 Uiso 1 1 calc R U . . .
C204 C 0.4616(5) 0.8413(5) 0.6701(5) 0.0242(8) Uani 1 1 d . . . . .
H204 H 0.550558 0.807387 0.705914 0.029 Uiso 1 1 calc R U . . .
C104 C 0.0264(5) 0.6396(5) 0.8394(5) 0.0230(8) Uani 1 1 d . . . . .
H104 H -0.066611 0.668084 0.807167 0.028 Uiso 1 1 calc R U . . .
C105 C 0.1324(5) 0.5174(4) 0.7818(5) 0.0254(8) Uani 1 1 d . . . . .
H105 H 0.113073 0.460261 0.707946 0.030 Uiso 1 1 calc R U . . .
C106 C 0.2657(5) 0.4787(4) 0.8314(4) 0.0215(7) Uani 1 1 d . . . . .
H106 H 0.336121 0.393711 0.792139 0.026 Uiso 1 1 calc R U . . .
C103 C 0.0622(5) 0.7176(5) 0.9455(5) 0.0214(8) Uani 1 1 d . . . . .
O2 O -0.0257(2) 1.19268(19) 0.6033(2) 0.0227(4) Uani 1 1 d D . . . .
C205 C 0.3479(5) 0.9543(5) 0.7392(5) 0.0283(8) Uani 1 1 d . . . . .
H205 H 0.359146 1.001216 0.823213 0.034 Uiso 1 1 calc R U . . .
O1 O 0.4079(2) 0.30439(19) 1.0641(2) 0.0219(4) Uani 1 1 d D . . . .
N207 N 0.1476(3) 1.0945(2) 0.3088(2) 0.0226(5) Uani 1 1 d . . . . .
N107 N 0.6247(3) 0.4199(2) 0.7902(2) 0.0216(5) Uani 1 1 d . . . . .
N209 N 0.3414(3) 0.9472(3) 0.1235(3) 0.0375(6) Uani 1 1 d . . . . .
N109 N 0.8177(3) 0.5596(3) 0.6118(3) 0.0330(6) Uani 1 1 d . . . . .
H1 H 0.471(5) 0.246(4) 1.002(4) 0.050 Uiso 1 1 d D U . . .
H2 H 0.024(5) 1.249(4) 0.533(4) 0.050 Uiso 1 1 d D 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 N101 2.028(3) . ?
Pt1 N101 2.028(3) 2_667 ?
Pt1 O1 2.0033(17) 2_667 ?
Pt1 O1 2.0033(17) . ?
Pt1 N107 2.049(2) . ?
Pt1 N107 2.049(2) 2_667 ?
Pt2 N201 2.028(3) . ?
Pt2 N201 2.028(3) 2_576 ?
Pt2 O2 2.0084(17) 2_576 ?
Pt2 O2 2.0084(17) . ?
Pt2 N207 2.039(2) . ?
Pt2 N207 2.039(2) 2_576 ?
F203 C203 1.333(5) . ?
F103 C103 1.340(5) . ?
N201 C202 1.352(5) . ?
N201 C206 1.348(5) . ?
N101 C102 1.351(5) . ?
N101 C106 1.348(5) . ?
N208 N207 1.214(4) . ?
N208 N209 1.144(4) . ?
N108 N107 1.217(4) . ?
N108 N109 1.140(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(6) . ?
C203 C202 1.378(6) . ?
C203 C204 1.378(6) . ?
C202 H202 0.9500 . ?
C206 H206 0.9500 . ?
C206 C205 1.378(6) . ?
C204 H204 0.9500 . ?
C204 C205 1.382(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(6) . ?
C104 C103 1.375(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.377(6) . ?
C106 H106 0.9500 . ?
O2 H2 0.84(2) . ?
C205 H205 0.9500 . ?
O1 H1 0.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N101 Pt1 N101 180.00(18) . 2_667 ?
N101 Pt1 N107 89.74(11) 2_667 2_667 ?
N101 Pt1 N107 90.26(11) . 2_667 ?
N101 Pt1 N107 89.74(11) . . ?
N101 Pt1 N107 90.26(11) 2_667 . ?
O1 Pt1 N101 91.72(10) . 2_667 ?
O1 Pt1 N101 91.72(10) 2_667 . ?
O1 Pt1 N101 88.28(10) . . ?
O1 Pt1 N101 88.28(10) 2_667 2_667 ?
O1 Pt1 O1 180.0 2_667 . ?
O1 Pt1 N107 90.13(8) 2_667 . ?
O1 Pt1 N107 90.14(8) . 2_667 ?
O1 Pt1 N107 89.86(8) 2_667 2_667 ?
O1 Pt1 N107 89.87(8) . . ?
N107 Pt1 N107 180.0 2_667 . ?
N201 Pt2 N201 180.00(16) 2_576 . ?
N201 Pt2 N207 91.45(11) . . ?
N201 Pt2 N207 88.55(11) 2_576 . ?
N201 Pt2 N207 88.55(11) . 2_576 ?
N201 Pt2 N207 91.45(11) 2_576 2_576 ?
O2 Pt2 N201 90.28(11) . . ?
O2 Pt2 N201 89.72(11) . 2_576 ?
O2 Pt2 N201 89.72(11) 2_576 . ?
O2 Pt2 N201 90.28(11) 2_576 2_576 ?
O2 Pt2 O2 180.0 2_576 . ?
O2 Pt2 N207 88.74(8) 2_576 2_576 ?
O2 Pt2 N207 91.26(8) 2_576 . ?
O2 Pt2 N207 88.74(8) . . ?
O2 Pt2 N207 91.26(8) . 2_576 ?
N207 Pt2 N207 180.00(9) 2_576 . ?
C202 N201 Pt2 120.5(3) . . ?
C206 N201 Pt2 119.8(3) . . ?
C206 N201 C202 119.6(3) . . ?
C102 N101 Pt1 120.3(3) . . ?
C106 N101 Pt1 120.2(3) . . ?
C106 N101 C102 119.4(3) . . ?
N209 N208 N207 174.4(3) . . ?
N109 N108 N107 174.1(3) . . ?
N101 C102 H102 120.1 . . ?
N101 C102 C103 119.8(4) . . ?
C103 C102 H102 120.1 . . ?
F203 C203 C202 117.9(4) . . ?
F203 C203 C204 120.1(4) . . ?
C204 C203 C202 122.0(4) . . ?
N201 C202 C203 119.6(4) . . ?
N201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
N201 C206 H206 119.2 . . ?
N201 C206 C205 121.6(4) . . ?
C205 C206 H206 119.2 . . ?
C203 C204 H204 121.5 . . ?
C203 C204 C205 117.0(4) . . ?
C205 C204 H204 121.5 . . ?
C105 C104 H104 121.6 . . ?
C103 C104 H104 121.6 . . ?
C103 C104 C105 116.8(4) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.2(4) . . ?
C106 C105 H105 119.9 . . ?
N101 C106 C105 121.6(4) . . ?
N101 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
F103 C103 C102 117.7(4) . . ?
F103 C103 C104 120.2(4) . . ?
C104 C103 C102 122.1(4) . . ?
Pt2 O2 H2 103(3) . . ?
C206 C205 C204 120.1(4) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
Pt1 O1 H1 104(3) . . ?
N208 N207 Pt2 117.4(2) . . ?
N108 N107 Pt1 117.83(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N209 0.83(2) 2.35(2) 3.170(3) 166(4) 2_666 yes
O2 H2 N109 0.84(2) 2.40(2) 3.215(3) 164(4) 2_676 yes

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 N101 C102 C103 178.7(3) . . . . ?
Pt1 N101 C106 C105 -178.4(3) . . . . ?
Pt2 N201 C202 C203 -176.8(3) . . . . ?
Pt2 N201 C206 C205 177.1(3) . . . . ?
F203 C203 C202 N201 179.6(4) . . . . ?
F203 C203 C204 C205 179.5(4) . . . . ?
N201 C206 C205 C204 -0.6(6) . . . . ?
N101 C102 C103 F103 -179.7(4) . . . . ?
N101 C102 C103 C104 0.5(7) . . . . ?
C102 N101 C106 C105 1.5(6) . . . . ?
C203 C204 C205 C206 1.2(6) . . . . ?
C202 N201 C206 C205 -0.3(6) . . . . ?
C202 C203 C204 C205 -1.0(7) . . . . ?
C206 N201 C202 C203 0.6(6) . . . . ?
C204 C203 C202 N201 0.1(7) . . . . ?
C104 C105 C106 N101 -1.1(6) . . . . ?
C105 C104 C103 F103 -179.8(4) . . . . ?
C105 C104 C103 C102 0.0(6) . . . . ?
C106 N101 C102 C103 -1.2(6) . . . . ?
C103 C104 C105 C106 0.3(6) . . . . ?

_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
;
####################################################################### 
# 
# 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_hs42
_database_code_depnum_ccdc_archive 'CCDC 2360222'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H7 N5 O2 Pt0.5)'
_chemical_formula_sum            'C12 H14 N10 O4 Pt'
_chemical_formula_weight         557.42
_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 0.0181 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.66959(10)
_cell_length_b                   8.98304(11)
_cell_length_c                   12.04974(14)
_cell_angle_alpha                69.5748(11)
_cell_angle_beta                 77.1929(10)
_cell_angle_gamma                72.7178(11)
_cell_volume                     832.389(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4310
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.633
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 150.00  100
  2  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 -60.00  100
  3  ω    -70.00  31.00   1.00    1.00    --  -41.82  57.00  90.00  101
  4  ω     14.00 115.00   1.00    1.00    --   41.82  57.00  30.00  101
  5  ω    -30.00  70.00   1.00    1.00    --   41.82 -57.00-120.00  100
  6  ω     20.00 123.00   1.00    1.00    --   50.00  65.00  45.35  103
  7  ω     24.00 127.00   1.00    1.00    --   54.00  64.00 128.29  103
  8  ω     24.00 127.00   1.00    1.00    --   54.00  65.00  91.90  103
  9  ω     25.00 127.00   1.00    1.00    --   54.00  63.00 -47.14  102
 10  ω     24.00 127.00   1.00    1.00    --   54.00  64.00 -73.63  103
 11  ω     24.00 127.00   1.00    1.00    --   54.00  65.00-176.42  103
 12  ω     24.00 127.00   1.00    1.00    --   54.00  65.00-111.74  103
 13  ω     32.00 135.00   1.00    1.00    --   62.00  64.00 150.15  103
 14  ω     33.00 134.00   1.00    1.00    --   62.00  62.00   2.44  101
 15  ω     33.00 134.00   1.00    1.00    --   62.00  62.00  92.96  101
 16  ω     -7.00  96.00   1.00    1.00    --   66.00 -65.00 151.49  103
 17  ω     36.00 139.00   1.00    1.00    --   66.00  64.00-163.36  103
 18  ω     53.00 154.00   1.00    1.00    --   82.00  60.00  32.55  101
 19  ω     13.00 116.00   1.00    1.00    --   86.00 -65.00  34.00  103
 20  ω     66.00 167.00   1.00    1.00    --   94.00  57.00-105.91  101
 21  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 120.00  100
 22  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  60.00   97
 23  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  30.00  100
 24  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-150.00  100
 25  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -60.00  100
 26  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00 -80.52  103
 27  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00-180.00   99
 28  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -60.00   97
 29  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-180.00   97
 30  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00 130.53  103
 31  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  90.00   97
 32  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-180.00  100
 33  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 150.00  100
 34  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -30.00  100
 35  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-120.00  100
 36  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00-165.71  103
 37  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  90.00  100
 38  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00 -30.16  103
 39  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00-120.00   99
 40  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00   0.00   99
 41  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  60.00  100
 42  ω     78.00 178.00   1.00    1.00    --  107.00  61.00   0.00  100
 43  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00-115.29  103
 44  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -90.00  100
 45  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00  82.37  103
 46  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00  17.03  103
 47  ω      8.00 111.00   1.00    1.00    --   38.00  64.00 174.45  103
 48  ω    -70.00  31.00   1.00    1.00    --  -41.82  57.00  30.00  101
 49  ω     12.00 115.00   1.00    1.00    --   41.82  65.00 146.85  103
 50  ω    -30.00  70.00   1.00    1.00    --   41.82 -57.00 -30.00  100
 51  ω     17.00 116.00   1.00    1.00    --   41.82  37.00 -30.00   99
 52  ω     12.00 115.00   1.00    1.00    --   42.00  65.00 -30.17  103
 53  ω     12.00 115.00   1.00    1.00    --   42.00  65.00  98.65  103
 54  ω     16.00 119.00   1.00    1.00    --   46.00  64.00 137.05  103
 55  ω     16.00 119.00   1.00    1.00    --   46.00  64.00 -67.17  103
 56  ω     16.00 119.00   1.00    1.00    --   46.00  65.00-135.29  103
 57  ω     16.00 119.00   1.00    1.00    --   46.00  64.00-178.09  103
 58  ω     20.00 123.00   1.00    1.00    --   50.00  65.00  45.35  103
 59  ω     24.00 127.00   1.00    1.00    --   54.00  65.00-176.42  103
 60  ω     24.00 127.00   1.00    1.00    --   54.00  64.00  22.21  103
 61  ω     24.00 127.00   1.00    1.00    --   54.00  65.00-111.74  103
 62  ω     25.00 126.00   1.00    1.00    --   54.00  62.00-119.27  101
 63  ω     42.00 140.00   1.00    1.00    --   66.00  37.00 -61.20   98
 64  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00-173.10  103
 65  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00  86.10  103
 66  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00 -90.00   99
 67  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -90.00   97
 68  ω     32.00 132.00   1.00    1.00    --  107.00 -35.00 -69.03  100
 69  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 150.00   97
 70  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  30.00   97
 71  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -30.00   97
 72  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00-150.00   99
 73  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-120.00   97
 74  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-150.00   97
 75  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00  60.00   99
 76  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00-144.03  103
 77  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00 158.12  103
 78  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 120.00   97
 79  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00-148.75  103
 80  ω     34.00 137.00   1.00    1.00    --  107.00 -65.00-102.74  103
 81  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00-120.38  103
 82  ω     34.00 108.00   1.00    1.00    --  107.00 -65.00 -30.16   74
 83  ω     34.00 137.00   1.00    1.00    --  107.00 -64.00-170.71  103
 84  ω     16.00 119.00   1.00    1.00    --   46.00  65.00 -30.23  103
 85  ω    -23.00  80.00   1.00    1.00    --   50.00 -65.00 -22.72  103
 86  ω     20.00 123.00   1.00    1.00    --   50.00  65.00  45.35  103
 87  ω     24.00 127.00   1.00    1.00    --   54.00  65.00  91.90  103
 88  ω     24.00 127.00   1.00    1.00    --   54.00  64.00 128.29  103
 89  ω     24.00 127.00   1.00    1.00    --   54.00  64.00 -73.63  103
 90  ω     -7.00  96.00   1.00    1.00    --   66.00 -65.00-117.88  103
 91  ω     82.00 107.00   1.00    2.00    --  107.00 -94.00 -30.00   25
 92  ω     84.00 110.00   1.00    2.00    --  107.00-125.00 -90.00   26
 93  ω     86.00 112.00   1.00    2.00    --  107.00-125.00 150.00   26
 94  ω     85.00 111.00   1.00    2.00    --  107.00-125.00 -30.00   26
 95  ω     86.00 112.00   1.00    2.00    --  107.00-125.00  90.00   26
 96  ω     99.00 125.00   1.00    2.00    --  107.00 125.00  90.00   26
 97  ω    153.00 178.00   1.00    2.00    --  107.00 125.00  90.00   25
 98  ω     80.00 106.00   1.00    2.00    --  107.00 -94.00-120.00   26
 99  ω    141.00 167.00   1.00    2.00    --  107.00 125.00 150.00   26
100  ω     68.00  94.00   1.00    2.00    --  107.00 -94.00-180.00   26
101  ω     62.00 107.00   1.00    2.00    --  107.00 -94.00 150.00   45
102  ω     62.00  88.00   1.00    2.00    --  107.00 -39.00 -71.84   26
103  ω     78.00 104.00   1.00    2.00    --  107.00  69.00 126.00   26
104  ω     16.00  41.00   1.00    1.00    --   50.00  82.00 127.53   25
105  ω     35.00  69.00   1.00    1.00    --   66.00  71.00 -34.06   34
106  ω     45.00  71.00   1.00    1.00    --   74.00  64.00 105.69   26
107  ω     13.00  38.00   1.00    1.00    --   46.00  79.00 -53.29   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3244
_reflns_number_total             3345
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.5593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0562
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C203(H203), C106(H106), C206(H206), C202(H202), C102(H102), C103(H103),
 C104(H104), C204(H204)
2.b X=CH2 refined with riding coordinates:
 N108(H10A,H10B), N208(H20A,H20B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
Pt2 Pt 0.000000 0.500000 0.000000 0.00855(8) Uani 1 2 d S . P . .
Pt1 Pt 1.000000 0.000000 0.500000 0.00810(8) Uani 1 2 d S . P . .
C203 C -0.0690(3) 0.8784(3) 0.1547(2) 0.0162(4) Uani 1 1 d . . . . .
H203 H -0.027192 0.889822 0.217049 0.019 Uiso 1 1 calc R U . . .
O207 O -0.4223(2) 1.07889(19) -0.14441(13) 0.0202(3) Uani 1 1 d . . . . .
N110 N 0.9637(2) 0.3019(2) 0.53427(17) 0.0180(4) Uani 1 1 d . . . . .
O1 O 0.96684(18) -0.02681(19) 0.67518(12) 0.0138(3) Uani 1 1 d . . . . .
H1 H 0.949981 -0.119641 0.714041 0.021 Uiso 1 1 calc R U . . .
O2 O 0.23094(18) 0.4766(2) 0.01741(14) 0.0145(3) Uani 1 1 d . . . . .
H2 H 0.268529 0.549540 -0.037946 0.022 Uiso 1 1 calc R U . . .
N101 N 0.7549(2) 0.1018(2) 0.49555(16) 0.0120(4) Uani 1 1 d . . . . .
C105 C 0.5289(3) 0.2327(2) 0.38425(19) 0.0140(4) Uani 1 1 d . . . . .
N108 N 0.3208(2) 0.3312(2) 0.25257(17) 0.0188(4) Uani 1 1 d . . . . .
H10A H 0.287661 0.369630 0.181728 0.023 Uiso 1 1 calc R U . . .
H10B H 0.249619 0.314357 0.317506 0.023 Uiso 1 1 calc R U . . .
N210 N -0.1442(2) 0.4480(2) 0.23905(17) 0.0178(4) Uani 1 1 d . . . . .
N109 N 1.0435(2) 0.2261(2) 0.46477(16) 0.0153(4) Uani 1 1 d . . . . .
C106 C 0.6920(3) 0.1539(2) 0.39218(19) 0.0128(4) Uani 1 1 d . . . . .
H106 H 0.761171 0.136231 0.322556 0.015 Uiso 1 1 calc R U . . .
C107 C 0.4780(3) 0.2985(3) 0.26149(19) 0.0139(4) Uani 1 1 d . . . . .
O107 O 0.58383(18) 0.31972(19) 0.17328(13) 0.0181(3) Uani 1 1 d . . . . .
N208 N -0.4350(3) 1.2521(3) -0.0437(2) 0.0229(5) Uani 1 1 d . . . . .
H20A H -0.508989 1.329402 -0.084751 0.027 Uiso 1 1 calc R U . . .
H20B H -0.399257 1.268933 0.012742 0.027 Uiso 1 1 calc R U . . .
C206 C -0.1868(2) 0.8383(2) -0.02283(18) 0.0120(4) Uani 1 1 d . . . . .
H206 H -0.227063 0.823512 -0.084434 0.014 Uiso 1 1 calc R U . . .
C202 C -0.0105(3) 0.7376(3) 0.12154(19) 0.0145(4) Uani 1 1 d . . . . .
H202 H 0.073730 0.652992 0.160313 0.017 Uiso 1 1 calc R U . . .
C205 C -0.2492(3) 0.9838(2) 0.00511(18) 0.0130(4) Uani 1 1 d . . . . .
N211 N -0.2430(3) 0.5059(3) 0.3016(2) 0.0323(5) Uani 1 1 d . . . . .
C207 C -0.3773(3) 1.1096(3) -0.06692(19) 0.0153(4) Uani 1 1 d . . . . .
C102 C 0.6566(3) 0.1228(3) 0.59510(19) 0.0185(4) Uani 1 1 d . . . . .
H102 H 0.701068 0.085597 0.668078 0.022 Uiso 1 1 calc R U . . .
C103 C 0.4925(3) 0.1970(3) 0.5938(2) 0.0232(5) Uani 1 1 d . . . . .
H103 H 0.424911 0.208108 0.665612 0.028 Uiso 1 1 calc R U . . .
C104 C 0.4265(3) 0.2555(3) 0.4870(2) 0.0199(5) Uani 1 1 d . . . . .
H104 H 0.314567 0.309519 0.484118 0.024 Uiso 1 1 calc R U . . .
N209 N -0.0346(3) 0.3768(2) 0.17901(16) 0.0147(4) Uani 1 1 d . . . . .
N111 N 0.8935(3) 0.3799(3) 0.5947(2) 0.0312(5) Uani 1 1 d . . . . .
N201 N -0.0708(2) 0.7177(2) 0.03479(15) 0.0116(3) Uani 1 1 d . . . . .
C204 C -0.1895(3) 1.0031(3) 0.09645(19) 0.0159(4) Uani 1 1 d . . . . .
H204 H -0.230962 1.100876 0.118420 0.019 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
Pt2 O2 2.0006(15) . ?
Pt2 O2 2.0006(15) 2_565 ?
Pt2 N209 2.0524(18) 2_565 ?
Pt2 N209 2.0524(18) . ?
Pt2 N201 2.0305(18) . ?
Pt2 N201 2.0306(18) 2_565 ?
Pt1 O1 2.0035(14) 2_756 ?
Pt1 O1 2.0035(14) . ?
Pt1 N101 2.0530(18) 2_756 ?
Pt1 N101 2.0530(18) . ?
Pt1 N109 2.0565(17) 2_756 ?
Pt1 N109 2.0565(17) . ?
C203 H203 0.9500 . ?
C203 C202 1.378(3) . ?
C203 C204 1.386(3) . ?
O207 C207 1.227(3) . ?
N110 N109 1.227(3) . ?
N110 N111 1.139(3) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
N101 C106 1.346(3) . ?
N101 C102 1.346(3) . ?
C105 C106 1.388(3) . ?
C105 C107 1.502(3) . ?
C105 C104 1.394(3) . ?
N108 H10A 0.8800 . ?
N108 H10B 0.8800 . ?
N108 C107 1.327(3) . ?
N210 N211 1.138(3) . ?
N210 N209 1.222(3) . ?
C106 H106 0.9500 . ?
C107 O107 1.240(3) . ?
N208 H20A 0.8800 . ?
N208 H20B 0.8800 . ?
N208 C207 1.332(3) . ?
C206 H206 0.9500 . ?
C206 C205 1.386(3) . ?
C206 N201 1.343(3) . ?
C202 H202 0.9500 . ?
C202 N201 1.351(3) . ?
C205 C207 1.503(3) . ?
C205 C204 1.396(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.381(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(3) . ?
C104 H104 0.9500 . ?
C204 H204 0.9500 . ?

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 Pt2 O2 180.00(9) . 2_565 ?
O2 Pt2 N209 87.92(8) 2_565 2_565 ?
O2 Pt2 N209 87.92(8) . . ?
O2 Pt2 N209 92.08(8) . 2_565 ?
O2 Pt2 N209 92.08(8) 2_565 . ?
O2 Pt2 N201 91.13(7) . . ?
O2 Pt2 N201 88.87(7) . 2_565 ?
O2 Pt2 N201 91.13(7) 2_565 2_565 ?
O2 Pt2 N201 88.87(7) 2_565 . ?
N209 Pt2 N209 180.0 2_565 . ?
N201 Pt2 N209 90.83(7) . . ?
N201 Pt2 N209 89.17(7) . 2_565 ?
N201 Pt2 N209 90.83(7) 2_565 2_565 ?
N201 Pt2 N209 89.17(7) 2_565 . ?
N201 Pt2 N201 180.0 . 2_565 ?
O1 Pt1 O1 180.0 2_756 . ?
O1 Pt1 N101 90.54(7) . 2_756 ?
O1 Pt1 N101 89.46(7) . . ?
O1 Pt1 N101 90.54(7) 2_756 . ?
O1 Pt1 N101 89.46(7) 2_756 2_756 ?
O1 Pt1 N109 89.43(7) 2_756 2_756 ?
O1 Pt1 N109 90.57(7) 2_756 . ?
O1 Pt1 N109 89.43(7) . . ?
O1 Pt1 N109 90.57(7) . 2_756 ?
N101 Pt1 N101 180.0 2_756 . ?
N101 Pt1 N109 91.07(7) 2_756 2_756 ?
N101 Pt1 N109 91.07(7) . . ?
N101 Pt1 N109 88.93(7) . 2_756 ?
N101 Pt1 N109 88.93(7) 2_756 . ?
N109 Pt1 N109 180.0 2_756 . ?
C202 C203 H203 120.3 . . ?
C202 C203 C204 119.4(2) . . ?
C204 C203 H203 120.3 . . ?
N111 N110 N109 175.9(2) . . ?
Pt1 O1 H1 109.5 . . ?
Pt2 O2 H2 109.5 . . ?
C106 N101 Pt1 120.40(15) . . ?
C102 N101 Pt1 120.30(14) . . ?
C102 N101 C106 119.25(19) . . ?
C106 C105 C107 116.49(19) . . ?
C106 C105 C104 119.0(2) . . ?
C104 C105 C107 124.4(2) . . ?
H10A N108 H10B 120.0 . . ?
C107 N108 H10A 120.0 . . ?
C107 N108 H10B 120.0 . . ?
N211 N210 N209 175.4(2) . . ?
N110 N109 Pt1 114.67(14) . . ?
N101 C106 C105 121.98(19) . . ?
N101 C106 H106 119.0 . . ?
C105 C106 H106 119.0 . . ?
N108 C107 C105 118.13(19) . . ?
O107 C107 C105 118.96(19) . . ?
O107 C107 N108 122.9(2) . . ?
H20A N208 H20B 120.0 . . ?
C207 N208 H20A 120.0 . . ?
C207 N208 H20B 120.0 . . ?
C205 C206 H206 119.1 . . ?
N201 C206 H206 119.1 . . ?
N201 C206 C205 121.81(19) . . ?
C203 C202 H202 119.4 . . ?
N201 C202 C203 121.1(2) . . ?
N201 C202 H202 119.4 . . ?
C206 C205 C207 116.55(19) . . ?
C206 C205 C204 118.35(19) . . ?
C204 C205 C207 125.10(19) . . ?
O207 C207 N208 123.0(2) . . ?
O207 C207 C205 119.65(19) . . ?
N208 C207 C205 117.3(2) . . ?
N101 C102 H102 119.2 . . ?
N101 C102 C103 121.6(2) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C104 119.8(2) . . ?
C104 C103 H103 120.1 . . ?
C105 C104 H104 120.8 . . ?
C103 C104 C105 118.3(2) . . ?
C103 C104 H104 120.8 . . ?
N210 N209 Pt2 115.83(15) . . ?
C206 N201 Pt2 119.65(14) . . ?
C206 N201 C202 119.91(18) . . ?
C202 N201 Pt2 120.27(14) . . ?
C203 C204 C205 119.4(2) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N209 0.84 2.21 2.970(2) 151.1 2_656 yes
O2 H2 O107 0.84 2.08 2.895(2) 164.9 2_665 yes
N108 H10A O2 0.88 1.98 2.852(2) 172.5 . yes
N108 H10B N109 0.88 2.33 3.185(3) 164.3 1_455 yes
N208 H20A O2 0.88 2.55 3.101(3) 121.8 1_465 yes
N208 H20B O107 0.88 2.10 2.930(3) 156.4 1_465 yes

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 N101 C106 C105 -175.83(15) . . . . ?
Pt1 N101 C102 C103 177.31(19) . . . . ?
C203 C202 N201 Pt2 -173.37(16) . . . . ?
C203 C202 N201 C206 1.8(3) . . . . ?
N101 C102 C103 C104 -1.5(4) . . . . ?
C106 N101 C102 C103 -0.2(3) . . . . ?
C106 C105 C107 N108 160.9(2) . . . . ?
C106 C105 C107 O107 -19.0(3) . . . . ?
C106 C105 C104 C103 -0.4(4) . . . . ?
C107 C105 C106 N101 174.41(19) . . . . ?
C107 C105 C104 C103 -175.8(2) . . . . ?
C206 C205 C207 O207 1.1(3) . . . . ?
C206 C205 C207 N208 -178.0(2) . . . . ?
C206 C205 C204 C203 0.9(3) . . . . ?
C202 C203 C204 C205 0.0(3) . . . . ?
C205 C206 N201 Pt2 174.31(15) . . . . ?
C205 C206 N201 C202 -0.9(3) . . . . ?
C207 C205 C204 C203 -178.9(2) . . . . ?
C102 N101 C106 C105 1.7(3) . . . . ?
C102 C103 C104 C105 1.8(4) . . . . ?
C104 C105 C106 N101 -1.4(3) . . . . ?
C104 C105 C107 N108 -23.5(3) . . . . ?
C104 C105 C107 O107 156.6(2) . . . . ?
N201 C206 C205 C207 179.37(18) . . . . ?
N201 C206 C205 C204 -0.4(3) . . . . ?
C204 C203 C202 N201 -1.4(3) . . . . ?
C204 C205 C207 O207 -179.1(2) . . . . ?
C204 C205 C207 N208 1.8(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_hs39
_database_code_depnum_ccdc_archive 'CCDC 2359630'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 N12 O6 Pt'
_chemical_formula_sum            'C8 H12 N12 O6 Pt'
_chemical_formula_weight         567.39
_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 0.0181 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'

_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                   44.2587(3)
_cell_length_b                   6.43041(5)
_cell_length_c                   11.27230(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.8974(6)
_cell_angle_gamma                90
_cell_volume                     3200.70(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5090
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    17.003
_exptl_absorpt_correction_T_max  0.45065
_exptl_absorpt_correction_T_min  0.39571
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         4.005
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00 150.00   99
  2  ω      8.00  34.00   1.00    1.00    --   41.82  83.00 -91.38   26
  3  ω     27.00  98.00   1.00    1.00    --   41.82-125.00   0.00   71
  4  ω      6.00  83.00   1.00    1.00    --   41.82 -99.00-150.00   77
  5  ω      8.00  42.00   1.00    1.00    --   41.82  81.00 -55.31   34
  6  ω    -33.00  66.00   1.00    1.00    --   41.82 -37.00   0.00   99
  7  ω     27.00  98.00   1.00    1.00    --   41.82-125.00-180.00   71
  8  ω      9.00  42.00   1.00    1.00    --   41.82  80.00 158.22   33
  9  ω    103.00 178.00   1.00    1.00    --  107.00  77.00   0.00   75
 10  ω     34.00 112.00   1.00    1.00    --  107.00-125.00  60.00   78
 11  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00  60.00  101
 12  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 150.00   97
 13  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -60.00   97
 14  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-120.00  100
 15  ω     76.00 178.00   1.00    1.00    --  107.00  70.00-136.49  102
 16  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00  90.00  101
 17  ω    103.00 178.00   1.00    1.00    --  107.00  77.00-180.00   75
 18  ω    103.00 178.00   1.00    1.00    --  107.00  77.00 150.00   75
 19  ω    101.00 178.00   1.00    1.00    --  107.00  86.00 -11.77   77
 20  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -90.00  100
 21  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  90.00   83
 22  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-120.00   97
 23  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -90.00   97
 24  ω     34.00 112.00   1.00    1.00    --  107.00-125.00   0.00   78
 25  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00   0.00   99
 26  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-150.00  100
 27  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00 -60.00  101
 28  ω    103.00 178.00   1.00    1.00    --  107.00  77.00 -30.00   75
 29  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 120.00   97
 30  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-180.00   97
 31  ω     97.00 178.00   1.00    1.00    --  107.00 125.00  30.00   81
 32  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -30.00   97
 33  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  60.00  100
 34  ω    101.00 178.00   1.00    1.00    --  107.00  72.00 -75.00   77
 35  ω    103.00 178.00   1.00    1.00    --  107.00  77.00 -90.00   75
 36  ω     81.00 178.00   1.00    1.00    --  107.00  46.00  83.75   97
 37  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 120.00   78
 38  ω     97.00 178.00   1.00    1.00    --  107.00 125.00-180.00   81
 39  ω     97.00 178.00   1.00    1.00    --  107.00 125.00   0.00   81
 40  ω     97.00 178.00   1.00    1.00    --  107.00 125.00 150.00   81
 41  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00  30.00   83
 42  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 152.00  100
 43  ω     35.00 136.00   1.00    1.00    --  107.00 -61.00 150.00  101
 44  ω     82.00 178.00   1.00    1.00    --  107.00  41.00-101.58   96
 45  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00 -60.00   99
 46  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00   0.00   99
 47  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00  90.00   99
 48  ω    -30.00  70.00   1.00    1.00    --   41.82 -57.00-120.00  100
 49  ω      7.00  33.00   1.00    1.00    --   41.82  84.00-151.85   26
 50  ω      8.00  42.00   1.00    1.00    --   41.82  82.00  50.95   34
 51  ω      7.00  33.00   1.00    1.00    --   41.82  84.00 135.53   26
 52  ω      8.00  34.00   1.00    1.00    --   41.82  83.00 -12.81   26
 53  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 120.00  100
 54  ω     34.00 112.00   1.00    1.00    --  107.00-125.00-150.00   78
 55  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-180.00  100
 56  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -30.00  100
 57  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  30.00  100
 58  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  90.00  100
 59  ω     78.00 178.00   1.00    1.00    --  107.00  61.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3194
_reflns_number_total             3203
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000105(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      1.222
_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)+(0.0164P)²+8.0624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0379
_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:
 C2(H2), C5(H5), C7(H7), C10(H10)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_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
N1 N 0.58996(4) 0.5082(3) 0.63805(18) 0.0154(4) Uani 1 1 d . . . . .
O1 O 0.64043(4) 0.3772(3) 0.79367(15) 0.0164(3) Uani 1 1 d . . . . .
H1 H 0.639403 0.393835 0.867199 0.025 Uiso 1 1 calc R U . . .
Pt1 Pt 0.62833(2) 0.64184(2) 0.70853(2) 0.01206(5) Uani 1 1 d . . . . .
C2 C 0.57782(6) 0.3299(4) 0.6706(2) 0.0187(5) Uani 1 1 d . . . . .
H2 H 0.585328 0.247418 0.736024 0.022 Uiso 1 1 calc R U . . .
O2 O 0.61392(4) 0.9034(3) 0.62684(17) 0.0212(4) Uani 1 1 d . . . . .
H2A H 0.628637 0.964186 0.598765 0.032 Uiso 1 1 calc R U . . .
C3 C 0.53430(7) 0.0985(5) 0.6120(3) 0.0273(6) Uani 1 1 d . . . . .
H3A H 0.543327 0.009705 0.675561 0.041 Uiso 1 1 calc R U . . .
H3B H 0.532659 0.020288 0.537167 0.041 Uiso 1 1 calc R U . . .
H3C H 0.514102 0.142948 0.632092 0.041 Uiso 1 1 calc R U . . .
N3 N 0.55358(5) 0.2825(3) 0.59850(19) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.55087(5) 0.4408(4) 0.5160(2) 0.0169(5) Uani 1 1 d . . . . .
N4 N 0.52815(5) 0.4495(4) 0.41918(19) 0.0223(5) Uani 1 1 d . . . . .
O4A O 0.50760(5) 0.3205(3) 0.41501(19) 0.0291(4) Uani 1 1 d . . . . .
O4B O 0.53062(5) 0.5903(4) 0.3476(2) 0.0397(6) Uani 1 1 d . . . . .
C5 C 0.57358(5) 0.5802(4) 0.5398(2) 0.0178(5) Uani 1 1 d . . . . .
H5 H 0.577300 0.703259 0.496521 0.021 Uiso 1 1 calc R U . . .
N6 N 0.66712(4) 0.7749(3) 0.77310(17) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.66994(5) 0.9622(4) 0.8235(2) 0.0156(5) Uani 1 1 d . . . . .
H7 H 0.653798 1.057985 0.830173 0.019 Uiso 1 1 calc R U . . .
C8 C 0.70856(6) 1.1798(4) 0.9328(2) 0.0208(5) Uani 1 1 d . . . . .
H8A H 0.715936 1.136466 1.012988 0.031 Uiso 1 1 calc R U . . .
H8B H 0.691474 1.275551 0.938065 0.031 Uiso 1 1 calc R U . . .
H8C H 0.724883 1.249830 0.893946 0.031 Uiso 1 1 calc R U . . .
N8 N 0.69863(4) 0.9963(3) 0.86324(17) 0.0141(4) Uani 1 1 d . . . . .
C9 C 0.71447(5) 0.8200(4) 0.8355(2) 0.0147(4) Uani 1 1 d . . . . .
N9 N 0.74622(5) 0.7926(4) 0.86092(17) 0.0177(4) Uani 1 1 d . . . . .
O9A O 0.75700(5) 0.6277(3) 0.82676(19) 0.0280(5) Uani 1 1 d . . . . .
O9B O 0.76079(4) 0.9298(3) 0.91451(16) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.69498(5) 0.6831(4) 0.7791(2) 0.0159(5) Uani 1 1 d . . . . .
H10 H 0.699810 0.549615 0.749670 0.019 Uiso 1 1 calc R U . . .
N11 N 0.60978(5) 0.7279(4) 0.86198(19) 0.0218(5) Uani 1 1 d . . . . .
N12 N 0.58978(5) 0.8547(3) 0.85914(19) 0.0171(4) Uani 1 1 d . . . . .
N13 N 0.57032(6) 0.9711(4) 0.8677(2) 0.0337(6) Uani 1 1 d . . . . .
N14 N 0.64993(5) 0.5468(3) 0.56206(18) 0.0182(4) Uani 1 1 d . . . . .
N15 N 0.65863(5) 0.3667(3) 0.56904(18) 0.0168(4) Uani 1 1 d . . . . .
N16 N 0.66766(5) 0.1995(4) 0.5699(2) 0.0252(5) 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
N1 Pt1 2.018(2) . ?
N1 C2 1.328(3) . ?
N1 C5 1.363(3) . ?
O1 H1 0.8400 . ?
O1 Pt1 2.0082(16) . ?
Pt1 O2 2.0010(18) . ?
Pt1 N6 2.010(2) . ?
Pt1 N11 2.041(2) . ?
Pt1 N14 2.056(2) . ?
C2 H2 0.9500 . ?
C2 N3 1.336(3) . ?
O2 H2A 0.8400 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N3 1.473(3) . ?
N3 C4 1.379(3) . ?
C4 N4 1.434(3) . ?
C4 C5 1.360(4) . ?
N4 O4A 1.229(3) . ?
N4 O4B 1.223(3) . ?
C5 H5 0.9500 . ?
N6 C7 1.334(3) . ?
N6 C10 1.364(3) . ?
C7 H7 0.9500 . ?
C7 N8 1.336(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N8 1.467(3) . ?
N8 C9 1.380(3) . ?
C9 N9 1.426(3) . ?
C9 C10 1.359(3) . ?
N9 O9A 1.235(3) . ?
N9 O9B 1.227(3) . ?
C10 H10 0.9500 . ?
N11 N12 1.202(3) . ?
N12 N13 1.150(3) . ?
N14 N15 1.222(3) . ?
N15 N16 1.147(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 Pt1 127.20(17) . . ?
C2 N1 C5 108.3(2) . . ?
C5 N1 Pt1 124.22(17) . . ?
Pt1 O1 H1 109.5 . . ?
N1 Pt1 N11 94.18(9) . . ?
N1 Pt1 N14 88.96(8) . . ?
O1 Pt1 N1 90.98(8) . . ?
O1 Pt1 N6 89.67(8) . . ?
O1 Pt1 N11 86.24(8) . . ?
O1 Pt1 N14 90.49(8) . . ?
O2 Pt1 N1 86.75(8) . . ?
O2 Pt1 O1 176.74(7) . . ?
O2 Pt1 N6 92.68(8) . . ?
O2 Pt1 N11 91.60(9) . . ?
O2 Pt1 N14 91.80(8) . . ?
N6 Pt1 N1 178.00(8) . . ?
N6 Pt1 N11 87.75(9) . . ?
N6 Pt1 N14 89.15(8) . . ?
N11 Pt1 N14 175.50(8) . . ?
N1 C2 H2 124.7 . . ?
N1 C2 N3 110.6(2) . . ?
N3 C2 H2 124.7 . . ?
Pt1 O2 H2A 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
C2 N3 C3 124.6(2) . . ?
C2 N3 C4 105.7(2) . . ?
C4 N3 C3 129.7(2) . . ?
N3 C4 N4 124.5(2) . . ?
C5 C4 N3 108.9(2) . . ?
C5 C4 N4 126.6(2) . . ?
O4A N4 C4 118.8(2) . . ?
O4B N4 C4 116.2(2) . . ?
O4B N4 O4A 125.0(2) . . ?
N1 C5 H5 126.8 . . ?
C4 C5 N1 106.4(2) . . ?
C4 C5 H5 126.8 . . ?
C7 N6 Pt1 126.25(16) . . ?
C7 N6 C10 108.1(2) . . ?
C10 N6 Pt1 125.50(17) . . ?
N6 C7 H7 124.8 . . ?
N6 C7 N8 110.5(2) . . ?
N8 C7 H7 124.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C8 H8A 109.5 . . ?
N8 C8 H8B 109.5 . . ?
N8 C8 H8C 109.5 . . ?
C7 N8 C8 123.7(2) . . ?
C7 N8 C9 106.0(2) . . ?
C9 N8 C8 130.1(2) . . ?
N8 C9 N9 124.4(2) . . ?
C10 C9 N8 108.8(2) . . ?
C10 C9 N9 126.8(2) . . ?
O9A N9 C9 116.1(2) . . ?
O9B N9 C9 119.2(2) . . ?
O9B N9 O9A 124.7(2) . . ?
N6 C10 H10 126.7 . . ?
C9 C10 N6 106.6(2) . . ?
C9 C10 H10 126.7 . . ?
N12 N11 Pt1 119.95(17) . . ?
N13 N12 N11 173.4(3) . . ?
N15 N14 Pt1 113.07(16) . . ?
N16 N15 N14 176.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N14 0.84 2.25 3.065(3) 164.7 6_566 yes
O2 H2A N16 0.84 2.34 3.147(3) 162.5 1_565 yes

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
N1 C2 N3 C3 -178.0(2) . . . . ?
N1 C2 N3 C4 0.6(3) . . . . ?
Pt1 N1 C2 N3 -175.48(17) . . . . ?
Pt1 N1 C5 C4 175.75(16) . . . . ?
Pt1 N6 C7 N8 176.01(15) . . . . ?
Pt1 N6 C10 C9 -175.93(16) . . . . ?
C2 N1 C5 C4 1.1(3) . . . . ?
C2 N3 C4 N4 178.2(2) . . . . ?
C2 N3 C4 C5 0.2(3) . . . . ?
C3 N3 C4 N4 -3.3(4) . . . . ?
C3 N3 C4 C5 178.7(3) . . . . ?
N3 C4 N4 O4A 8.1(4) . . . . ?
N3 C4 N4 O4B -173.4(3) . . . . ?
N3 C4 C5 N1 -0.8(3) . . . . ?
N4 C4 C5 N1 -178.8(2) . . . . ?
C5 N1 C2 N3 -1.1(3) . . . . ?
C5 C4 N4 O4A -174.2(3) . . . . ?
C5 C4 N4 O4B 4.3(4) . . . . ?
N6 C7 N8 C8 -174.1(2) . . . . ?
N6 C7 N8 C9 0.1(3) . . . . ?
C7 N6 C10 C9 0.6(3) . . . . ?
C7 N8 C9 N9 179.0(2) . . . . ?
C7 N8 C9 C10 0.2(3) . . . . ?
C8 N8 C9 N9 -7.3(4) . . . . ?
C8 N8 C9 C10 173.9(2) . . . . ?
N8 C9 N9 O9A -177.8(2) . . . . ?
N8 C9 N9 O9B 2.6(3) . . . . ?
N8 C9 C10 N6 -0.5(3) . . . . ?
N9 C9 C10 N6 -179.2(2) . . . . ?
C10 N6 C7 N8 -0.4(3) . . . . ?
C10 C9 N9 O9A 0.8(4) . . . . ?
C10 C9 N9 O9B -178.8(2) . . . . ?

_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
;
####################################################################### 
# 
# 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_hs46
_database_code_depnum_ccdc_archive 'CCDC 2360225'
loop_
_audit_author_name
_audit_author_address
'LIU JIE'
;University of Warwick 
United Kingdom
;
_audit_update_record             
;
2024-06-03 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 F4 N8 O2 Pt'
_chemical_formula_sum            'C10 H8 F4 N8 O2 Pt'
_chemical_formula_weight         543.33
_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 0.0181 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'
F F 0.0727 0.0534 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.20270(10)
_cell_length_b                   11.31510(10)
_cell_length_c                   24.5296(2)
_cell_angle_alpha                78.7960(10)
_cell_angle_beta                 88.7040(10)
_cell_angle_gamma                84.7870(10)
_cell_volume                     2224.04(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    86341
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5110
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   0.320
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    18.423
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 4 0.0856
-5 -1 0 0.1083
5 1 1 0.1056
0 0 16 0.0589
0 0 -16 0.0370
5 0 -8 0.0810
-5 -1 8 0.0958
0 0 15 0.0542
4 -1 11 0.0892
-5 2 -5 0.1120
0 4 15 0.0819
3 6 5 0.1152
-4 -1 -9 0.0977
0 6 -7 0.0821
-2 6 9 0.1097
0 -5 -14 0.0656
-4 -6 -6 0.1169
0 -7 -2 0.0932
5 1 -8 0.0781

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.630
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -21.00   1.00    1.00    --    2.00 154.00 106.36   53
  2  ω      2.00  30.00   1.00    1.00    --   38.00  88.00  36.44   28
  3  ω      2.00  30.00   1.00    1.00    --   38.00  88.00   9.26   28
  4  ω      3.00  32.00   1.00    1.00    --   38.00  85.00-173.05   29
  5  ω      3.00  31.00   1.00    1.00    --   38.00  86.00  63.69   28
  6  ω      2.00  30.00   1.00    1.00    --   38.00  88.00 -90.71   28
  7  ω    -70.00  31.00   1.00    1.00    --  -41.82  57.00  60.00  101
  8  ω    -70.00  31.00   1.00    1.00    --  -41.82  57.00 -30.00  101
  9  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00-180.00   99
 10  ω     17.00 116.00   1.00    1.00    --   41.82  37.00-180.00   99
 11  ω     27.00  98.00   1.00    1.00    --   41.82-125.00 150.00   71
 12  ω     16.00  42.00   1.00    1.00    --   50.00  81.00 -35.94   26
 13  ω     16.00  42.00   1.00    1.00    --   50.00  82.00-143.48   26
 14  ω     16.00  42.00   1.00    1.00    --   50.00  82.00  22.39   26
 15  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 -95.67   26
 16  ω     16.00  42.00   1.00    1.00    --   50.00  82.00 124.62   26
 17  ω     23.00 127.00   1.00    1.00    --   54.00  69.00  18.79  104
 18  ω     23.00 127.00   1.00    1.00    --   54.00  69.00  85.13  104
 19  ω     27.00 132.00   1.00    1.00    --   58.00  71.00  64.21  105
 20  ω     27.00 132.00   1.00    1.00    --   58.00  71.00 126.39  105
 21  ω     31.00 136.00   1.00    1.00    --   62.00  71.00-131.45  105
 22  ω     35.00 140.00   1.00    1.00    --   66.00  70.00 -78.85  105
 23  ω     39.00 143.00   1.00    1.00    --   70.00  69.00 121.21  104
 24  ω     39.00 144.00   1.00    1.00    --   70.00  70.00 -10.01  105
 25  ω     39.00 143.00   1.00    1.00    --   70.00  69.00 168.56  104
 26  ω     39.00 144.00   1.00    1.00    --   70.00  70.00 -60.02  105
 27  ω     44.00 147.00   1.00    1.00    --   74.00  68.00  32.58  103
 28  ω     53.00 154.00   1.00    1.00    --   82.00  59.00 -96.99  101
 29  ω     53.00 154.00   1.00    1.00    --   82.00  62.00 165.66  101
 30  ω     55.00 160.00   1.00    1.00    --   86.00  71.00  -2.74  105
 31  ω     57.00 159.00   1.00    1.00    --   86.00  59.00 124.90  102
 32  ω     65.00 166.00   1.00    1.00    --   94.00  62.00 174.41  101
 33  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-150.00  100
 34  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00  90.00  109
 35  ω     81.00 178.00   1.00    1.00    --  107.00  45.00 -30.00   97
 36  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  90.00  100
 37  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  60.00   97
 38  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  60.00  100
 39  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-180.00  100
 40  ω     97.00 178.00   1.00    1.00    --  107.00 125.00  60.00   81
 41  ω     78.00 178.00   1.00    1.00    --  107.00  61.00  30.00  100
 42  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -90.00  100
 43  ω     33.00 132.00   1.00    1.00    --  107.00 -40.00 -69.91   99
 44  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 150.00  100
 45  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -30.00  100
 46  ω     34.00 112.00   1.00    1.00    --  107.00-125.00-150.00   78
 47  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -90.00  109
 48  ω     78.00 178.00   1.00    1.00    --  107.00  61.00-120.00  100
 49  ω     34.00 112.00   1.00    1.00    --  107.00-125.00-180.00   78
 50  ω     26.00 106.00   1.00    1.00    --  107.00 -98.00  21.40   80
 51  ω     24.00 107.00   1.00    1.00    --  107.00 -94.00 150.00   83
 52  ω     34.00 112.00   1.00    1.00    --  107.00-125.00   0.00   78
 53  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  90.00   97
 54  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 -60.00  100
 55  ω     33.00 132.00   1.00    1.00    --  107.00 -40.00 117.63   99
 56  ω     81.00 178.00   1.00    1.00    --  107.00  45.00  30.00   97
 57  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-120.00   97
 58  ω     78.00 178.00   1.00    1.00    --  107.00  59.00-103.06  100
 59  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 120.00   78
 60  ω     78.00 178.00   1.00    1.00    --  107.00  61.00   0.00  100
 61  ω     81.00 178.00   1.00    1.00    --  107.00  45.00-150.00   97
 62  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -60.00   78
 63  ω     31.00 140.00   1.00    1.00    --  107.00 -77.00 -30.00  109
 64  ω     34.00 133.00   1.00    1.00    --  107.00 -45.00   0.00   99
 65  ω    103.00 178.00   1.00    1.00    --  107.00  80.00 -91.00   75
 66  ω     34.00 112.00   1.00    1.00    --  107.00-125.00 -90.00   78
 67  ω     34.00 112.00   1.00    1.00    --  107.00-125.00  60.00   78
 68  ω     78.00 178.00   1.00    1.00    --  107.00  61.00 120.00  100
 69  ω     -2.00  30.00   1.00    1.00    --   34.00  88.00-111.76   32
 70  ω     -2.00  30.00   1.00    1.00    --   34.00  88.00 -74.61   32
 71  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -90.00  108
 72  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00   0.00  108
 73  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00  60.00  108
 74  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00  30.00  108
 75  ω    -75.00  36.00   1.00    1.00    --  -41.82  80.00 -91.00  111
 76  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-120.00  108
 77  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -30.00  108
 78  ω    -75.00  36.00   1.00    1.00    --  -41.82  80.00 -91.00  111
 79  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00  90.00  108
 80  ω    -75.00  36.00   1.00    1.00    --  -41.82  80.00 -91.00  111
 81  ω    -75.00  36.00   1.00    1.00    --  -41.82  80.00 -91.00  111
 82  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-180.00  108
 83  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00-150.00  108
 84  ω    -74.00  34.00   1.00    1.00    --  -41.82  77.00 -60.00  108
 85  ω     27.00  98.00   1.00    1.00    --   41.82-125.00 -60.00   71
 86  ω     13.00  42.00   1.00    1.00    --   46.00  79.00  44.89   29
 87  ω     27.00 132.00   1.00    1.00    --   58.00  71.00 -61.34  105
 88  ω     28.00 131.00   1.00    1.00    --   58.00  65.00  51.81  103
 89  ω     31.00 136.00   1.00    1.00    --   62.00  70.00-170.04  105
 90  ω     31.00 136.00   1.00    1.00    --   62.00  71.00 -99.49  105
 91  ω     35.00 134.00   1.00    1.00    --   62.00  51.00  93.02   99
 92  ω     36.00 139.00   1.00    1.00    --   66.00  65.00 -14.50  103
 93  ω    103.00 178.00   1.00    1.00    --  107.00  77.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8916
_reflns_number_total             8926
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.000193(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.319
_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)+(0.0151P)²+5.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0557
_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
2. Others
 Sof(O41A)=Sof(H41A)=Sof(N42B)=Sof(N41B)=Sof(N43B)=1-FVAR(1)
 Sof(O41)=Sof(H41)=Sof(N41A)=Sof(N42A)=Sof(N43A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C46(H46), C12A(H12A), C12B(H12B), C14A(H14A), C14B(H14B),
 C16A(H16A), C16B(H16B), C22A(H22A), C22B(H22B), C24A(H24A), C24B(H24B),
 C26A(H26A), C26B(H26B), C32(H32), C34(H34), C36(H36)
3.b Idealised tetrahedral OH refined as rotating group:
 O41(H41), O11A(H11A), O11B(H11B), O21A(H21A), O21B(H21B), O31(H31), O41A(H41A)
;
_atom_sites_solution_hydrogens   geom
_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
Pt1 Pt 0.46239(2) 0.54514(2) 0.82791(2) 0.01251(5) Uani 1 1 d . . . . .
Pt2 Pt 0.49182(2) 0.03134(2) 0.84679(2) 0.01261(5) Uani 1 1 d . . . . .
Pt3 Pt 0.000000 1.000000 0.500000 0.01293(5) Uani 1 2 d S . P . .
Pt4 Pt 1.000000 0.500000 0.500000 0.01265(5) Uani 1 2 d S . P . .
F43 F 1.2548(3) 0.7777(2) 0.32868(10) 0.0341(6) Uani 1 1 d . . . . .
F45 F 1.3330(3) 0.3596(2) 0.33499(10) 0.0354(6) Uani 1 1 d . . . . .
O41 O 1.1190(6) 0.6249(4) 0.52624(16) 0.0209(10) Uani 0.747(9) 1 d . . P A 1
H41 H 1.199094 0.590903 0.545769 0.031 Uiso 0.747(9) 1 calc R U P A 1
N41 N 1.1273(4) 0.5299(3) 0.42734(12) 0.0158(6) Uani 1 1 d . . . . .
N41A N 0.8300(8) 0.6406(5) 0.4675(2) 0.0222(11) Uani 0.747(9) 1 d . . P A 1
N42A N 0.7045(7) 0.6116(5) 0.4507(2) 0.0340(15) Uani 0.747(9) 1 d . . P A 1
N43A N 0.5828(9) 0.5874(10) 0.4343(4) 0.067(2) Uani 0.747(9) 1 d . . P A 1
C42 C 1.1507(5) 0.6435(4) 0.40247(15) 0.0192(7) Uani 1 1 d . . . . .
H42 H 1.109745 0.709695 0.418921 0.023 Uiso 1 1 calc R U . . .
C43 C 1.2351(5) 0.6631(4) 0.35259(16) 0.0233(8) Uani 1 1 d . . . . .
C44 C 1.2974(5) 0.5705(4) 0.32748(16) 0.0248(9) Uani 1 1 d . . . . .
H44 H 1.354034 0.584393 0.292932 0.030 Uiso 1 1 calc R U . . .
C45 C 1.2722(5) 0.4564(4) 0.35566(16) 0.0219(8) Uani 1 1 d . . . . .
C46 C 1.1858(5) 0.4354(4) 0.40496(15) 0.0182(7) Uani 1 1 d . . . . .
H46 H 1.167883 0.355237 0.422774 0.022 Uiso 1 1 calc R U . . .
F13A F 0.1253(4) 0.4647(3) 0.66141(11) 0.0418(7) Uani 1 1 d . . . . .
F13B F 0.7081(3) 0.2313(2) 0.99829(9) 0.0268(5) Uani 1 1 d . . . . .
F15A F 0.2323(3) 0.8668(2) 0.65833(10) 0.0353(6) Uani 1 1 d . . . . .
F15B F 0.7699(4) 0.6399(2) 0.99767(11) 0.0389(7) Uani 1 1 d . . . . .
F23A F 1.0142(3) -0.1938(2) 0.77447(12) 0.0374(6) Uani 1 1 d . . . . .
F23B F -0.0325(3) -0.1590(2) 0.93811(11) 0.0321(6) Uani 1 1 d . . . . .
F25A F 1.0226(3) 0.2246(2) 0.76322(11) 0.0333(6) Uani 1 1 d . . . . .
F25B F -0.0336(3) 0.2628(2) 0.91316(13) 0.0367(6) Uani 1 1 d . . . . .
F33 F 0.5345(3) 0.7181(2) 0.55028(12) 0.0343(6) Uani 1 1 d . . . . .
F35 F 0.5271(3) 1.1066(3) 0.59200(11) 0.0338(6) Uani 1 1 d . . . . .
O11A O 0.3505(3) 0.6901(2) 0.85449(11) 0.0188(5) Uani 1 1 d . . . . .
H11A H 0.251609 0.699108 0.845124 0.028 Uiso 1 1 calc R U . . .
O11B O 0.5801(3) 0.4049(2) 0.80125(11) 0.0186(5) Uani 1 1 d . . . . .
H11B H 0.521281 0.346646 0.806625 0.028 Uiso 1 1 calc R U . . .
O21A O 0.5677(3) 0.1425(2) 0.89367(11) 0.0193(5) Uani 1 1 d . . . . .
H21A H 0.531302 0.123327 0.926166 0.029 Uiso 1 1 calc R U . . .
O21B O 0.4188(3) -0.0736(2) 0.79727(10) 0.0177(5) Uani 1 1 d . . . . .
H21B H 0.427689 -0.146063 0.814034 0.027 Uiso 1 1 calc R U . . .
O31 O -0.0636(3) 0.8417(2) 0.54332(11) 0.0192(5) Uani 1 1 d . . . . .
H31 H -0.039741 0.787143 0.524910 0.029 Uiso 1 1 calc R U . . .
N11A N 0.3466(4) 0.5952(3) 0.75405(12) 0.0161(6) Uani 1 1 d . . . . .
N11B N 0.5808(4) 0.4979(3) 0.90190(12) 0.0165(6) Uani 1 1 d . . . . .
N11C N 0.6484(4) 0.6490(3) 0.79843(13) 0.0190(6) Uani 1 1 d . . . . .
N11D N 0.2774(4) 0.4380(3) 0.85822(13) 0.0190(6) Uani 1 1 d . . . . .
N12C N 0.7704(4) 0.5929(3) 0.78238(13) 0.0218(7) Uani 1 1 d . . . . .
N12D N 0.1535(4) 0.4904(3) 0.87293(13) 0.0214(7) Uani 1 1 d . . . . .
N13C N 0.8884(5) 0.5490(4) 0.76685(17) 0.0338(9) Uani 1 1 d . . . . .
N13D N 0.0330(4) 0.5347(4) 0.88792(16) 0.0310(8) Uani 1 1 d . . . . .
N21A N 0.7178(4) 0.0254(3) 0.81181(12) 0.0158(6) Uani 1 1 d . . . . .
N21B N 0.2656(4) 0.0397(3) 0.88139(12) 0.0150(6) Uani 1 1 d . . . . .
N21C N 0.4205(4) 0.1818(3) 0.78850(13) 0.0194(7) Uani 1 1 d . . . . .
N21D N 0.5662(4) -0.1200(3) 0.90517(13) 0.0171(6) Uani 1 1 d . . . . .
N22C N 0.3907(4) 0.1632(3) 0.74243(14) 0.0235(7) Uani 1 1 d . . . . .
N22D N 0.5987(4) -0.1051(3) 0.95122(13) 0.0171(6) Uani 1 1 d . . . . .
N23C N 0.3591(5) 0.1539(4) 0.69848(16) 0.0417(10) Uani 1 1 d . . . . .
N23D N 0.6335(4) -0.0997(3) 0.99580(14) 0.0265(8) Uani 1 1 d . . . . .
N31 N 0.2280(4) 0.9639(3) 0.53218(12) 0.0165(6) Uani 1 1 d . . . . .
N31A N -0.0738(4) 1.0814(3) 0.56562(13) 0.0188(6) Uani 1 1 d . . . . .
N32A N -0.0990(4) 1.0133(3) 0.60898(13) 0.0224(7) Uani 1 1 d . . . . .
N33A N -0.1289(5) 0.9552(4) 0.65103(15) 0.0359(9) Uani 1 1 d . . . . .
C12A C 0.2774(5) 0.5129(4) 0.73133(16) 0.0214(8) Uani 1 1 d . . . . .
H12A H 0.287387 0.429995 0.748938 0.026 Uiso 1 1 calc R U . . .
C12B C 0.6050(5) 0.3813(3) 0.92529(15) 0.0170(7) Uani 1 1 d . . . . .
H12B H 0.566866 0.321292 0.907774 0.020 Uiso 1 1 calc R U . . .
C13A C 0.1922(5) 0.5497(4) 0.68241(17) 0.0256(9) Uani 1 1 d . . . . .
C13B C 0.6863(5) 0.3490(3) 0.97525(15) 0.0184(7) Uani 1 1 d . . . . .
C14A C 0.1712(5) 0.6693(4) 0.65579(16) 0.0281(9) Uani 1 1 d . . . . .
H14A H 0.109375 0.694955 0.622643 0.034 Uiso 1 1 calc R U . . .
C14B C 0.7447(5) 0.4333(4) 1.00176(16) 0.0234(8) Uani 1 1 d . . . . .
H14B H 0.800703 0.411035 1.036204 0.028 Uiso 1 1 calc R U . . .
C15A C 0.2456(5) 0.7480(4) 0.68060(16) 0.0235(8) Uani 1 1 d . . . . .
C15B C 0.7163(5) 0.5514(4) 0.97498(16) 0.0217(8) Uani 1 1 d . . . . .
C16A C 0.3346(5) 0.7122(4) 0.72926(15) 0.0204(8) Uani 1 1 d . . . . .
H16A H 0.386351 0.769621 0.744827 0.024 Uiso 1 1 calc R U . . .
C16B C 0.6329(5) 0.5847(4) 0.92550(15) 0.0184(7) Uani 1 1 d . . . . .
H16B H 0.612741 0.667528 0.908489 0.022 Uiso 1 1 calc R U . . .
C22A C 0.7881(5) -0.0811(4) 0.80275(16) 0.0210(8) Uani 1 1 d . . . . .
H22A H 0.730804 -0.151831 0.810854 0.025 Uiso 1 1 calc R U . . .
C22B C 0.1924(4) -0.0623(3) 0.89885(15) 0.0165(7) Uani 1 1 d . . . . .
H22B H 0.246366 -0.138434 0.895486 0.020 Uiso 1 1 calc R U . . .
C23A C 0.9442(5) -0.0856(4) 0.78154(17) 0.0242(8) Uani 1 1 d . . . . .
C23B C 0.0379(5) -0.0550(4) 0.92173(16) 0.0204(8) Uani 1 1 d . . . . .
C24A C 1.0313(5) 0.0143(4) 0.76709(16) 0.0237(8) Uani 1 1 d . . . . .
H24A H 1.138802 0.010336 0.751960 0.028 Uiso 1 1 calc R U . . .
C24B C -0.0451(5) 0.0528(4) 0.92753(16) 0.0220(8) Uani 1 1 d . . . . .
H24B H -0.152327 0.057298 0.942918 0.026 Uiso 1 1 calc R U . . .
C25A C 0.9492(5) 0.1211(4) 0.77643(16) 0.0202(8) Uani 1 1 d . . . . .
C25B C 0.0376(5) 0.1541(4) 0.90953(17) 0.0216(8) Uani 1 1 d . . . . .
C26A C 0.7946(5) 0.1273(3) 0.79930(15) 0.0180(7) Uani 1 1 d . . . . .
H26A H 0.743410 0.201827 0.806076 0.022 Uiso 1 1 calc R U . . .
C26B C 0.1933(4) 0.1480(3) 0.88653(15) 0.0174(7) Uani 1 1 d . . . . .
H26B H 0.247744 0.219286 0.874655 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3050(4) 0.8547(3) 0.53114(15) 0.0175(7) Uani 1 1 d . . . . .
H32 H 0.252997 0.796853 0.515921 0.021 Uiso 1 1 calc R U . . .
C33 C 0.4607(5) 0.8276(4) 0.55248(17) 0.0229(8) Uani 1 1 d . . . . .
C34 C 0.5417(5) 0.9095(4) 0.57438(16) 0.0233(8) Uani 1 1 d . . . . .
H34 H 0.649255 0.890734 0.588996 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4562(5) 1.0196(4) 0.57354(16) 0.0230(8) Uani 1 1 d . . . . .
C36 C 0.3003(5) 1.0478(4) 0.55274(15) 0.0194(8) Uani 1 1 d . . . . .
H36 H 0.244650 1.125169 0.552870 0.023 Uiso 1 1 calc R U . . .
O41A O 0.8816(16) 0.6653(11) 0.4786(5) 0.015(3) Uiso 0.253(9) 1 d . . P A 2
H41A H 0.821901 0.667453 0.450998 0.023 Uiso 0.253(9) 1 calc R U P A 2
N42B N 1.2985(17) 0.5223(13) 0.5498(6) 0.026(4) Uiso 0.253(9) 1 d . . P A 2
N41B N 1.177(2) 0.5829(15) 0.5323(6) 0.015(3) Uiso 0.253(9) 1 d . . P A 2
N43B N 1.414(3) 0.471(3) 0.5679(11) 0.056(7) Uiso 0.253(9) 1 d . . P A 2


_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 O11A 2.018(3) . ?
Pt1 O11B 1.994(3) . ?
Pt1 N11A 2.022(3) . ?
Pt1 N11B 2.033(3) . ?
Pt1 N11C 2.044(3) . ?
Pt1 N11D 2.064(3) . ?
Pt2 O21A 2.007(3) . ?
Pt2 O21B 1.992(3) . ?
Pt2 N21A 2.026(3) . ?
Pt2 N21B 2.025(3) . ?
Pt2 N21C 2.048(3) . ?
Pt2 N21D 2.062(3) . ?
Pt3 O31 2.004(3) . ?
Pt3 O31 2.004(3) 2_576 ?
Pt3 N31 2.023(3) . ?
Pt3 N31 2.023(3) 2_576 ?
Pt3 N31A 2.058(3) . ?
Pt3 N31A 2.058(3) 2_576 ?
Pt4 O41 1.999(4) 2_766 ?
Pt4 O41 1.999(4) . ?
Pt4 N41 2.032(3) 2_766 ?
Pt4 N41 2.032(3) . ?
Pt4 N41A 2.065(5) . ?
Pt4 N41A 2.065(5) 2_766 ?
Pt4 O41A 2.008(12) . ?
Pt4 O41A 2.008(12) 2_766 ?
Pt4 N41B 2.049(15) 2_766 ?
Pt4 N41B 2.049(15) . ?
F43 C43 1.338(5) . ?
F45 C45 1.345(5) . ?
O41 H41 0.8400 . ?
N41 C42 1.340(5) . ?
N41 C46 1.340(5) . ?
N41A N42A 1.214(10) . ?
N42A N43A 1.159(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(5) . ?
C43 C44 1.370(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(6) . ?
C45 C46 1.379(5) . ?
C46 H46 0.9500 . ?
F13A C13A 1.340(5) . ?
F13B C13B 1.339(4) . ?
F15A C15A 1.345(5) . ?
F15B C15B 1.346(5) . ?
F23A C23A 1.345(5) . ?
F23B C23B 1.345(5) . ?
F25A C25A 1.347(5) . ?
F25B C25B 1.331(5) . ?
F33 C33 1.339(5) . ?
F35 C35 1.342(5) . ?
O11A H11A 0.8400 . ?
O11B H11B 0.8400 . ?
O21A H21A 0.8400 . ?
O21B H21B 0.8400 . ?
O31 H31 0.8400 . ?
N11A C12A 1.347(5) . ?
N11A C16A 1.340(5) . ?
N11B C12B 1.331(5) . ?
N11B C16B 1.338(5) . ?
N11C N12C 1.235(5) . ?
N11D N12D 1.213(5) . ?
N12C N13C 1.140(5) . ?
N12D N13D 1.152(5) . ?
N21A C22A 1.344(5) . ?
N21A C26A 1.344(5) . ?
N21B C22B 1.340(5) . ?
N21B C26B 1.340(5) . ?
N21C N22C 1.223(5) . ?
N21D N22D 1.213(4) . ?
N22C N23C 1.141(5) . ?
N22D N23D 1.151(5) . ?
N31 C32 1.340(5) . ?
N31 C36 1.346(5) . ?
N31A N32A 1.212(5) . ?
N32A N33A 1.145(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.376(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.378(5) . ?
C13A C14A 1.381(7) . ?
C13B C14B 1.378(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.365(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.372(6) . ?
C15A C16A 1.385(5) . ?
C15B C16B 1.377(5) . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.372(5) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.376(5) . ?
C23A C24A 1.375(6) . ?
C23B C24B 1.373(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.385(6) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.379(6) . ?
C25A C26A 1.376(5) . ?
C25B C26B 1.386(5) . ?
C26A H26A 0.9500 . ?
C26B H26B 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.377(5) . ?
C33 C34 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(6) . ?
C35 C36 1.375(6) . ?
C36 H36 0.9500 . ?
O41A H41A 0.8400 . ?
N42B N41B 1.20(2) . ?
N42B N43B 1.12(3) . ?

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
O11A Pt1 N11A 90.71(11) . . ?
O11A Pt1 N11B 88.72(12) . . ?
O11A Pt1 N11C 88.03(12) . . ?
O11A Pt1 N11D 92.61(12) . . ?
O11B Pt1 O11A 177.99(11) . . ?
O11B Pt1 N11A 89.78(12) . . ?
O11B Pt1 N11B 90.76(12) . . ?
O11B Pt1 N11C 90.02(12) . . ?
O11B Pt1 N11D 89.34(12) . . ?
N11A Pt1 N11B 178.88(13) . . ?
N11A Pt1 N11C 90.50(13) . . ?
N11A Pt1 N11D 90.16(13) . . ?
N11B Pt1 N11C 88.52(13) . . ?
N11B Pt1 N11D 90.83(13) . . ?
N11C Pt1 N11D 179.08(13) . . ?
O21A Pt2 N21A 88.56(11) . . ?
O21A Pt2 N21B 91.07(11) . . ?
O21A Pt2 N21C 87.81(12) . . ?
O21A Pt2 N21D 92.08(12) . . ?
O21B Pt2 O21A 177.46(11) . . ?
O21B Pt2 N21A 90.14(11) . . ?
O21B Pt2 N21B 90.21(11) . . ?
O21B Pt2 N21C 90.01(12) . . ?
O21B Pt2 N21D 90.09(12) . . ?
N21A Pt2 N21C 89.95(13) . . ?
N21A Pt2 N21D 89.44(13) . . ?
N21B Pt2 N21A 179.25(13) . . ?
N21B Pt2 N21C 89.39(12) . . ?
N21B Pt2 N21D 91.22(12) . . ?
N21C Pt2 N21D 179.38(13) . . ?
O31 Pt3 O31 180.0 . 2_576 ?
O31 Pt3 N31 89.82(12) . 2_576 ?
O31 Pt3 N31 89.82(12) 2_576 . ?
O31 Pt3 N31 90.18(12) . . ?
O31 Pt3 N31 90.18(12) 2_576 2_576 ?
O31 Pt3 N31A 90.38(12) . 2_576 ?
O31 Pt3 N31A 89.62(12) . . ?
O31 Pt3 N31A 89.62(12) 2_576 2_576 ?
O31 Pt3 N31A 90.38(12) 2_576 . ?
N31 Pt3 N31 180.0 . 2_576 ?
N31 Pt3 N31A 90.16(13) . 2_576 ?
N31 Pt3 N31A 89.84(13) 2_576 2_576 ?
N31 Pt3 N31A 89.84(13) . . ?
N31 Pt3 N31A 90.16(13) 2_576 . ?
N31A Pt3 N31A 180.0 2_576 . ?
O41 Pt4 O41 180.0 2_766 . ?
O41 Pt4 N41 90.60(14) . 2_766 ?
O41 Pt4 N41 89.40(14) . . ?
O41 Pt4 N41 90.60(14) 2_766 . ?
O41 Pt4 N41 89.40(14) 2_766 2_766 ?
O41 Pt4 N41A 93.9(2) 2_766 . ?
O41 Pt4 N41A 86.1(2) 2_766 2_766 ?
O41 Pt4 N41A 93.9(2) . 2_766 ?
O41 Pt4 N41A 86.1(2) . . ?
O41 Pt4 O41A 68.6(4) 2_766 2_766 ?
O41 Pt4 O41A 111.4(4) . 2_766 ?
O41 Pt4 N41B 161.9(4) . 2_766 ?
O41 Pt4 N41B 18.1(4) 2_766 2_766 ?
N41 Pt4 N41 180.0 . 2_766 ?
N41 Pt4 N41A 89.41(16) 2_766 2_766 ?
N41 Pt4 N41A 90.59(16) . 2_766 ?
N41 Pt4 N41A 90.59(16) 2_766 . ?
N41 Pt4 N41A 89.41(16) . . ?
N41 Pt4 N41B 93.3(4) . 2_766 ?
N41 Pt4 N41B 86.7(4) 2_766 2_766 ?
N41 Pt4 N41B 86.7(4) . . ?
N41 Pt4 N41B 93.3(4) 2_766 . ?
N41A Pt4 N41A 180.0 . 2_766 ?
O41A Pt4 N41 89.4(3) . . ?
O41A Pt4 N41 90.6(3) 2_766 . ?
O41A Pt4 O41A 180.0(4) 2_766 . ?
O41A Pt4 N41B 86.5(6) . . ?
O41A Pt4 N41B 93.5(6) 2_766 . ?
O41A Pt4 N41B 86.5(6) 2_766 2_766 ?
O41A Pt4 N41B 93.5(6) . 2_766 ?
N41B Pt4 N41B 180.0(6) 2_766 . ?
Pt4 O41 H41 109.5 . . ?
C42 N41 Pt4 119.5(3) . . ?
C42 N41 C46 121.2(3) . . ?
C46 N41 Pt4 119.3(3) . . ?
N42A N41A Pt4 115.8(4) . . ?
N43A N42A N41A 178.0(8) . . ?
N41 C42 H42 120.4 . . ?
N41 C42 C43 119.2(4) . . ?
C43 C42 H42 120.4 . . ?
F43 C43 C42 117.5(4) . . ?
F43 C43 C44 120.0(4) . . ?
C44 C43 C42 122.5(4) . . ?
C43 C44 H44 122.3 . . ?
C43 C44 C45 115.4(4) . . ?
C45 C44 H44 122.3 . . ?
F45 C45 C44 119.7(3) . . ?
F45 C45 C46 117.6(4) . . ?
C44 C45 C46 122.8(4) . . ?
N41 C46 C45 119.0(4) . . ?
N41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
Pt1 O11A H11A 109.5 . . ?
Pt1 O11B H11B 109.5 . . ?
Pt2 O21A H21A 109.5 . . ?
Pt2 O21B H21B 109.5 . . ?
Pt3 O31 H31 109.5 . . ?
C12A N11A Pt1 120.3(3) . . ?
C16A N11A Pt1 118.9(3) . . ?
C16A N11A C12A 120.7(3) . . ?
C12B N11B Pt1 118.9(3) . . ?
C12B N11B C16B 122.0(3) . . ?
C16B N11B Pt1 119.1(3) . . ?
N12C N11C Pt1 114.7(3) . . ?
N12D N11D Pt1 115.9(3) . . ?
N13C N12C N11C 174.9(4) . . ?
N13D N12D N11D 176.6(4) . . ?
C22A N21A Pt2 118.9(3) . . ?
C22A N21A C26A 121.8(3) . . ?
C26A N21A Pt2 119.2(3) . . ?
C22B N21B Pt2 119.7(3) . . ?
C26B N21B Pt2 118.6(2) . . ?
C26B N21B C22B 121.7(3) . . ?
N22C N21C Pt2 115.6(3) . . ?
N22D N21D Pt2 117.5(3) . . ?
N23C N22C N21C 175.4(5) . . ?
N23D N22D N21D 175.0(4) . . ?
C32 N31 Pt3 117.6(3) . . ?
C32 N31 C36 121.5(3) . . ?
C36 N31 Pt3 120.8(3) . . ?
N32A N31A Pt3 115.7(3) . . ?
N33A N32A N31A 175.5(4) . . ?
N11A C12A H12A 120.3 . . ?
N11A C12A C13A 119.4(4) . . ?
C13A C12A H12A 120.3 . . ?
N11B C12B H12B 120.5 . . ?
N11B C12B C13B 119.1(4) . . ?
C13B C12B H12B 120.5 . . ?
F13A C13A C12A 117.4(4) . . ?
F13A C13A C14A 120.0(4) . . ?
C12A C13A C14A 122.6(4) . . ?
F13B C13B C12B 118.1(3) . . ?
F13B C13B C14B 119.7(3) . . ?
C12B C13B C14B 122.3(4) . . ?
C13A C14A H14A 122.5 . . ?
C15A C14A C13A 115.1(4) . . ?
C15A C14A H14A 122.5 . . ?
C13B C14B H14B 122.3 . . ?
C15B C14B C13B 115.4(3) . . ?
C15B C14B H14B 122.3 . . ?
F15A C15A C14A 120.0(4) . . ?
F15A C15A C16A 116.9(4) . . ?
C14A C15A C16A 123.1(4) . . ?
F15B C15B C14B 119.5(3) . . ?
F15B C15B C16B 117.7(4) . . ?
C14B C15B C16B 122.8(4) . . ?
N11A C16A C15A 119.0(4) . . ?
N11A C16A H16A 120.5 . . ?
C15A C16A H16A 120.5 . . ?
N11B C16B C15B 118.6(4) . . ?
N11B C16B H16B 120.7 . . ?
C15B C16B H16B 120.7 . . ?
N21A C22A H22A 120.7 . . ?
N21A C22A C23A 118.6(4) . . ?
C23A C22A H22A 120.7 . . ?
N21B C22B H22B 120.5 . . ?
N21B C22B C23B 119.1(4) . . ?
C23B C22B H22B 120.5 . . ?
F23A C23A C22A 117.6(4) . . ?
F23A C23A C24A 118.9(4) . . ?
C22A C23A C24A 123.5(4) . . ?
F23B C23B C22B 117.4(4) . . ?
F23B C23B C24B 119.9(3) . . ?
C24B C23B C22B 122.7(4) . . ?
C23A C24A H24A 122.8 . . ?
C23A C24A C25A 114.5(4) . . ?
C25A C24A H24A 122.8 . . ?
C23B C24B H24B 122.3 . . ?
C23B C24B C25B 115.5(3) . . ?
C25B C24B H24B 122.3 . . ?
F25A C25A C24A 119.4(3) . . ?
F25A C25A C26A 117.4(4) . . ?
C26A C25A C24A 123.2(4) . . ?
F25B C25B C24B 119.8(3) . . ?
F25B C25B C26B 117.8(3) . . ?
C24B C25B C26B 122.4(4) . . ?
N21A C26A C25A 118.4(4) . . ?
N21A C26A H26A 120.8 . . ?
C25A C26A H26A 120.8 . . ?
N21B C26B C25B 118.7(3) . . ?
N21B C26B H26B 120.7 . . ?
C25B C26B H26B 120.7 . . ?
N31 C32 H32 120.5 . . ?
N31 C32 C33 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
F33 C33 C32 117.3(4) . . ?
F33 C33 C34 120.2(4) . . ?
C32 C33 C34 122.5(4) . . ?
C33 C34 H34 122.3 . . ?
C35 C34 C33 115.4(4) . . ?
C35 C34 H34 122.3 . . ?
F35 C35 C34 119.7(4) . . ?
F35 C35 C36 117.4(4) . . ?
C34 C35 C36 122.9(4) . . ?
N31 C36 C35 118.8(4) . . ?
N31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
Pt4 O41A H41A 109.5 . . ?
N43B N42B N41B 176(2) . . ?
N42B N41B Pt4 117.8(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11A H11A F23A 0.84 2.68 3.431(4) 150.0 1_465 yes
O11B H11B N21C 0.84 2.23 3.018(4) 156.0 . yes
O21A H21A N23D 0.84 2.31 3.121(4) 164.1 2_657 yes
O21B H21B O11A 0.84 2.07 2.865(4) 157.3 1_545 yes
O31 H31 O41 0.84 2.15 2.853(6) 141.5 1_455 yes
O31 H31 O41A 0.84 2.10 2.851(14) 148.7 1_455 yes
C12B H12B O21A 0.95 2.12 2.996(5) 153.2 . yes

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 N11A C12A C13A 176.8(3) . . . . ?
Pt1 N11A C16A C15A -175.6(3) . . . . ?
Pt1 N11B C12B C13B 179.6(3) . . . . ?
Pt1 N11B C16B C15B -178.5(3) . . . . ?
Pt2 N21A C22A C23A -176.9(3) . . . . ?
Pt2 N21A C26A C25A 178.9(3) . . . . ?
Pt2 N21B C22B C23B -179.3(3) . . . . ?
Pt2 N21B C26B C25B 179.2(3) . . . . ?
Pt3 N31 C32 C33 179.7(3) . . . . ?
Pt3 N31 C36 C35 -179.2(3) . . . . ?
Pt4 N41 C42 C43 -179.0(3) . . . . ?
Pt4 N41 C46 C45 -179.9(3) . . . . ?
F43 C43 C44 C45 179.3(4) . . . . ?
F45 C45 C46 N41 178.3(3) . . . . ?
N41 C42 C43 F43 179.4(3) . . . . ?
N41 C42 C43 C44 -0.4(6) . . . . ?
C42 N41 C46 C45 0.4(5) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 F45 -178.1(4) . . . . ?
C43 C44 C45 C46 2.1(6) . . . . ?
C44 C45 C46 N41 -1.9(6) . . . . ?
C46 N41 C42 C43 0.7(5) . . . . ?
F13A C13A C14A C15A -179.6(4) . . . . ?
F13B C13B C14B C15B -179.9(4) . . . . ?
F15A C15A C16A N11A 177.7(3) . . . . ?
F15B C15B C16B N11B 179.0(3) . . . . ?
F23A C23A C24A C25A -179.4(4) . . . . ?
F23B C23B C24B C25B 180.0(4) . . . . ?
F25A C25A C26A N21A 178.7(3) . . . . ?
F25B C25B C26B N21B -178.5(3) . . . . ?
F33 C33 C34 C35 178.7(4) . . . . ?
F35 C35 C36 N31 177.8(3) . . . . ?
N11A C12A C13A F13A -179.9(3) . . . . ?
N11A C12A C13A C14A -1.4(6) . . . . ?
N11B C12B C13B F13B 179.4(3) . . . . ?
N11B C12B C13B C14B -0.5(6) . . . . ?
N21A C22A C23A F23A 177.9(3) . . . . ?
N21A C22A C23A C24A -2.4(6) . . . . ?
N21B C22B C23B F23B 179.2(3) . . . . ?
N21B C22B C23B C24B -0.1(6) . . . . ?
N31 C32 C33 F33 -179.4(3) . . . . ?
N31 C32 C33 C34 -0.8(6) . . . . ?
C12A N11A C16A C15A 1.9(5) . . . . ?
C12A C13A C14A C15A 2.0(6) . . . . ?
C12B N11B C16B C15B 1.1(6) . . . . ?
C12B C13B C14B C15B 0.0(6) . . . . ?
C13A C14A C15A F15A -179.6(4) . . . . ?
C13A C14A C15A C16A -0.7(6) . . . . ?
C13B C14B C15B F15B -179.6(4) . . . . ?
C13B C14B C15B C16B 1.1(6) . . . . ?
C14A C15A C16A N11A -1.2(6) . . . . ?
C14B C15B C16B N11B -1.7(6) . . . . ?
C16A N11A C12A C13A -0.6(5) . . . . ?
C16B N11B C12B C13B -0.1(5) . . . . ?
C22A N21A C26A C25A 0.2(5) . . . . ?
C22A C23A C24A C25A 0.9(6) . . . . ?
C22B N21B C26B C25B -1.3(5) . . . . ?
C22B C23B C24B C25B -0.8(6) . . . . ?
C23A C24A C25A F25A -179.3(4) . . . . ?
C23A C24A C25A C26A 1.3(6) . . . . ?
C23B C24B C25B F25B 179.6(4) . . . . ?
C23B C24B C25B C26B 0.7(6) . . . . ?
C24A C25A C26A N21A -1.8(6) . . . . ?
C24B C25B C26B N21B 0.4(6) . . . . ?
C26A N21A C22A C23A 1.8(6) . . . . ?
C26B N21B C22B C23B 1.2(5) . . . . ?
C32 N31 C36 C35 -0.6(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 F35 -177.5(3) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 N31 -0.1(6) . . . . ?
C36 N31 C32 C33 1.1(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
;
