# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_solv_i41_acd
_database_code_depnum_ccdc_archive 'CCDC 2049559'
loop_
_audit_author_name
_audit_author_address
'Niklas Grabicki'
;Humboldt University
Germany
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
niklas.grabicki@hu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        Tetraplatin-cyclooctadiene-pyrene-
_chemical_formula_moiety         'C128 H128 O32 Pt4, 4(C H2 Cl2)'
_chemical_formula_sum            'C132 H136 Cl8 O32 Pt4'
_chemical_formula_weight         3298.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   31.4833(8)
_cell_length_b                   31.4833(8)
_cell_length_c                   35.7073(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35393(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.011
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8160.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             13056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.0590
-1.00 -1.00 1.00 0.1050
0.00 0.00 1.00 0.0550
0.00 0.00 -1.00 0.0520
-1.00 0.00 0.00 0.1150
1.00 0.00 0.00 0.1040
0.00 1.00 -1.00 0.0490
0.00 -1.00 1.00 0.0960

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            549070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7345
_reflns_number_total             8768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+370.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1L(H1L), C2L(H2L), C5L(H5L), C7L(H7L)
2.b Secondary CH2 refined with riding coordinates:
 C2P(H2PA,H2PB), C3L(H3LA,H3LB), C3P(H3PA,H3PB), C4L(H4LA,H4LB), C4P(H4PA,
 H4PB), C5P(H5PA,H5PB), C6L(H6LA,H6LB), C6P(H6PA,H6PB), C7P(H7PA,H7PB),
 C8L(H8LA,H8LB), C8P(H8PA,H8PB), C9L(H9LA,H9LB), C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C8(H8), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.68590(2) 0.10725(2) 0.68118(2) 0.01047(5) Uani 1 1 d . . . . .
O1 O 0.70993(8) 0.35911(8) 0.69469(8) 0.0141(6) Uani 1 1 d . . . . .
O2 O 0.66165(8) 0.28867(8) 0.71483(7) 0.0143(6) Uani 1 1 d . . . . .
O3 O 0.75096(8) 0.32072(8) 0.65534(7) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.73176(8) 0.27386(8) 0.71941(7) 0.0147(6) Uani 1 1 d . . . . .
O5 O 0.57602(8) 0.25977(8) 0.58933(7) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.61571(9) 0.18694(8) 0.56178(7) 0.0144(6) Uani 1 1 d . . . . .
O7 O 0.60356(9) 0.27165(8) 0.53189(7) 0.0162(6) Uani 1 1 d . . . . .
O8 O 0.67577(9) 0.22283(9) 0.54801(8) 0.0178(6) Uani 1 1 d . . . . .
C1 C 0.63183(12) 0.34204(12) 0.57362(10) 0.0116(7) Uani 1 1 d . . . . .
H1 H 0.614760 0.346058 0.551970 0.014 Uiso 1 1 calc R U . . .
C1L C 0.74023(12) 0.11504(13) 0.72310(12) 0.0196(9) Uani 1 1 d . . . . .
H1L H 0.743684 0.144646 0.732770 0.024 Uiso 1 1 calc R U . . .
C2 C 0.65064(11) 0.37750(12) 0.59088(10) 0.0118(7) Uani 1 1 d . . . . .
C2L C 0.75659(12) 0.10888(13) 0.68837(13) 0.0216(9) Uani 1 1 d . . . . .
H2L H 0.770369 0.134685 0.677461 0.026 Uiso 1 1 calc R U . . .
C2P C 0.66316(13) 0.32527(13) 0.73922(11) 0.0180(8) Uani 1 1 d . . . . .
H2PA H 0.686238 0.321862 0.757802 0.022 Uiso 1 1 calc R U . . .
H2PB H 0.635944 0.328160 0.752874 0.022 Uiso 1 1 calc R U . . .
C3 C 0.67512(11) 0.37003(12) 0.62257(11) 0.0112(7) Uani 1 1 d . . . . .
H3 H 0.688729 0.393335 0.634477 0.013 Uiso 1 1 calc R U . . .
C3L C 0.77269(14) 0.06738(14) 0.67205(15) 0.0277(10) Uani 1 1 d . . . . .
H3LA H 0.802187 0.062647 0.680704 0.033 Uiso 1 1 calc R U . . .
H3LB H 0.773320 0.069808 0.644413 0.033 Uiso 1 1 calc R U . . .
C3P C 0.78377(12) 0.31084(13) 0.68226(11) 0.0163(8) Uani 1 1 d . . . . .
H3PA H 0.786185 0.334129 0.700760 0.020 Uiso 1 1 calc R U . . .
H3PB H 0.811437 0.307876 0.669333 0.020 Uiso 1 1 calc R U . . .
C4 C 0.68034(11) 0.32958(12) 0.63741(10) 0.0111(7) Uani 1 1 d . . . . .
C4L C 0.74519(13) 0.02808(13) 0.68303(13) 0.0234(9) Uani 1 1 d . . . . .
H4LA H 0.749908 0.005307 0.664368 0.028 Uiso 1 1 calc R U . . .
H4LB H 0.754927 0.017342 0.707631 0.028 Uiso 1 1 calc R U . . .
C4P C 0.77287(12) 0.27031(12) 0.70176(11) 0.0168(8) Uani 1 1 d . . . . .
H4PA H 0.772517 0.246698 0.683458 0.020 Uiso 1 1 calc R U . . .
H4PB H 0.794692 0.263929 0.720919 0.020 Uiso 1 1 calc R U . . .
C5 C 0.70947(12) 0.32349(11) 0.67068(11) 0.0117(7) Uani 1 1 d . . . . .
C5L C 0.69813(13) 0.03731(12) 0.68528(12) 0.0170(8) Uani 1 1 d . . . . .
H5L H 0.681002 0.020298 0.667074 0.020 Uiso 1 1 calc R U . . .
C5P C 0.55084(12) 0.22360(12) 0.57767(12) 0.0175(8) Uani 1 1 d . . . . .
H5PA H 0.542465 0.226904 0.551103 0.021 Uiso 1 1 calc R U . . .
H5PB H 0.524676 0.221920 0.592977 0.021 Uiso 1 1 calc R U . . .
C6 C 0.69871(12) 0.28252(11) 0.69349(11) 0.0125(8) Uani 1 1 d . . . . .
C6L C 0.67097(13) 0.36410(12) 0.71576(12) 0.0170(8) Uani 1 1 d . . . . .
H6LA H 0.646903 0.368417 0.698332 0.020 Uiso 1 1 calc R U . . .
H6LB H 0.673094 0.389397 0.732119 0.020 Uiso 1 1 calc R U . . .
C6P C 0.57644(12) 0.18364(12) 0.58242(12) 0.0167(8) Uani 1 1 d . . . . .
H6PA H 0.582638 0.179072 0.609304 0.020 Uiso 1 1 calc R U . . .
H6PB H 0.559922 0.159000 0.573213 0.020 Uiso 1 1 calc R U . . .
C7 C 0.68892(11) 0.24464(12) 0.66833(11) 0.0118(7) Uani 1 1 d . . . . .
C7L C 0.67520(13) 0.04970(12) 0.71626(12) 0.0170(8) Uani 1 1 d . . . . .
H7L H 0.645149 0.039423 0.716467 0.020 Uiso 1 1 calc R U . . .
C7P C 0.63965(14) 0.27251(14) 0.50702(11) 0.0225(9) Uani 1 1 d . . . . .
H7PA H 0.658938 0.295989 0.514155 0.027 Uiso 1 1 calc R U . . .
H7PB H 0.629988 0.277427 0.480999 0.027 Uiso 1 1 calc R U . . .
C8 C 0.69484(11) 0.20354(12) 0.68218(11) 0.0127(7) Uani 1 1 d . . . . .
H8 H 0.707304 0.199818 0.706191 0.015 Uiso 1 1 calc R U . . .
C8L C 0.69264(14) 0.06042(13) 0.75442(12) 0.0201(9) Uani 1 1 d . . . . .
H8LA H 0.694386 0.034016 0.769402 0.024 Uiso 1 1 calc R U . . .
H8LB H 0.672500 0.079745 0.767191 0.024 Uiso 1 1 calc R U . . .
C8P C 0.66308(15) 0.23048(14) 0.50941(11) 0.0221(9) Uani 1 1 d . . . . .
H8PA H 0.644396 0.207211 0.500679 0.026 Uiso 1 1 calc R U . . .
H8PB H 0.688504 0.231248 0.493107 0.026 Uiso 1 1 calc R U . . .
C9 C 0.68281(11) 0.16770(12) 0.66146(11) 0.0123(7) Uani 1 1 d . . . . .
C9L C 0.73662(14) 0.08143(13) 0.75369(13) 0.0227(9) Uani 1 1 d . . . . .
H9LA H 0.742211 0.094772 0.778311 0.027 Uiso 1 1 calc R U . . .
H9LB H 0.758518 0.059349 0.749551 0.027 Uiso 1 1 calc R U . . .
C10 C 0.66578(11) 0.17562(12) 0.62560(11) 0.0130(7) Uani 1 1 d . . . . .
H10 H 0.658359 0.152079 0.610296 0.016 Uiso 1 1 calc R U . . .
C11 C 0.65939(11) 0.21612(12) 0.61170(10) 0.0103(7) Uani 1 1 d . . . . .
C12 C 0.64085(12) 0.22202(12) 0.57283(10) 0.0128(7) Uani 1 1 d . . . . .
C13 C 0.61473(12) 0.26357(12) 0.56987(10) 0.0120(7) Uani 1 1 d . . . . .
C14 C 0.63770(12) 0.30104(12) 0.58764(10) 0.0123(7) Uani 1 1 d . . . . .
C15 C 0.66243(11) 0.29444(12) 0.61947(10) 0.0113(7) Uani 1 1 d . . . . .
C16 C 0.67061(11) 0.25147(12) 0.63327(10) 0.0106(7) Uani 1 1 d . . . . .
Cl1S Cl 0.61899(5) 0.17879(5) 0.76763(4) 0.0448(3) Uani 1 1 d . . . . .
Cl2S Cl 0.56784(6) 0.25637(6) 0.76779(5) 0.0629(4) Uani 1 1 d . . . . .
C1S C 0.59255(16) 0.21763(16) 0.74007(14) 0.0330(11) Uani 1 1 d . . . . .
H1SA H 0.613355 0.231494 0.723261 0.040 Uiso 1 1 calc R U . . .
H1SB H 0.570914 0.203509 0.724260 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1L 2.286(4) . ?
Pt1 C2 2.015(4) 27_566 ?
Pt1 C2L 2.241(4) . ?
Pt1 C5L 2.240(4) . ?
Pt1 C7L 2.228(4) . ?
Pt1 C9 2.031(4) . ?
O1 C5 1.412(4) . ?
O1 C6L 1.448(5) . ?
O2 C2P 1.445(5) . ?
O2 C6 1.407(5) . ?
O3 C3P 1.445(4) . ?
O3 C5 1.419(5) . ?
O4 C4P 1.444(5) . ?
O4 C6 1.419(4) . ?
O5 C5P 1.449(4) . ?
O5 C13 1.408(4) . ?
O6 C6P 1.443(5) . ?
O6 C12 1.415(4) . ?
O7 C7P 1.442(5) . ?
O7 C13 1.424(4) . ?
O8 C8P 1.455(5) . ?
O8 C12 1.412(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(5) . ?
C1 C14 1.397(5) . ?
C1L H1L 1.0000 . ?
C1L C2L 1.357(6) . ?
C1L C9L 1.525(6) . ?
C2 C3 1.389(5) . ?
C2L H2L 1.0000 . ?
C2L C3L 1.518(6) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C2P C6L 1.502(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C3L C4L 1.560(6) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C3P C4P 1.494(5) . ?
C4 C5 1.513(5) . ?
C4 C15 1.397(5) . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C4L C5L 1.512(6) . ?
C4P H4PA 0.9900 . ?
C4P H4PB 0.9900 . ?
C5 C6 1.563(5) . ?
C5L H5L 1.0000 . ?
C5L C7L 1.377(6) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C5P C6P 1.504(5) . ?
C6 C7 1.525(5) . ?
C6L H6LA 0.9900 . ?
C6L H6LB 0.9900 . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C7 C8 1.398(5) . ?
C7 C16 1.395(5) . ?
C7L H7L 1.0000 . ?
C7L C8L 1.507(6) . ?
C7P H7PA 0.9900 . ?
C7P H7PB 0.9900 . ?
C7P C8P 1.517(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(5) . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
C8L C9L 1.535(6) . ?
C8P H8PA 0.9900 . ?
C8P H8PB 0.9900 . ?
C9 C10 1.411(5) . ?
C9L H9LA 0.9900 . ?
C9L H9LB 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 C12 1.517(5) . ?
C11 C16 1.399(5) . ?
C12 C13 1.549(5) . ?
C13 C14 1.522(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.463(5) . ?
Cl1S C1S 1.777(5) . ?
Cl2S C1S 1.753(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 C1L 162.10(16) 27_566 . ?
C2 Pt1 C2L 162.48(16) 27_566 . ?
C2 Pt1 C5L 93.51(14) 27_566 . ?
C2 Pt1 C7L 88.95(14) 27_566 . ?
C2 Pt1 C9 86.35(15) 27_566 . ?
C2L Pt1 C1L 34.85(16) . . ?
C5L Pt1 C1L 86.22(14) . . ?
C5L Pt1 C2L 81.04(15) . . ?
C7L Pt1 C1L 80.34(14) . . ?
C7L Pt1 C2L 95.99(15) . . ?
C7L Pt1 C5L 35.90(15) . . ?
C9 Pt1 C1L 99.34(15) . . ?
C9 Pt1 C2L 93.77(15) . . ?
C9 Pt1 C5L 162.13(15) . . ?
C9 Pt1 C7L 161.67(15) . . ?
C5 O1 C6L 113.2(3) . . ?
C6 O2 C2P 114.1(3) . . ?
C5 O3 C3P 114.5(3) . . ?
C6 O4 C4P 112.8(3) . . ?
C13 O5 C5P 113.5(3) . . ?
C12 O6 C6P 113.1(3) . . ?
C13 O7 C7P 113.3(3) . . ?
C12 O8 C8P 112.6(3) . . ?
C2 C1 H1 119.3 . . ?
C14 C1 H1 119.3 . . ?
C14 C1 C2 121.4(3) . . ?
Pt1 C1L H1L 114.0 . . ?
C2L C1L Pt1 70.7(2) . . ?
C2L C1L H1L 114.0 . . ?
C2L C1L C9L 125.7(4) . . ?
C9L C1L Pt1 109.8(2) . . ?
C9L C1L H1L 114.0 . . ?
C1 C2 Pt1 120.1(3) . 20_657 ?
C3 C2 Pt1 122.8(3) . 20_657 ?
C3 C2 C1 117.2(3) . . ?
Pt1 C2L H2L 113.9 . . ?
C1L C2L Pt1 74.4(2) . . ?
C1L C2L H2L 113.9 . . ?
C1L C2L C3L 126.9(4) . . ?
C3L C2L Pt1 105.5(3) . . ?
C3L C2L H2L 113.9 . . ?
O2 C2P H2PA 110.0 . . ?
O2 C2P H2PB 110.0 . . ?
O2 C2P C6L 108.6(3) . . ?
H2PA C2P H2PB 108.4 . . ?
C6L C2P H2PA 110.0 . . ?
C6L C2P H2PB 110.0 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2L C3L H3LA 108.8 . . ?
C2L C3L H3LB 108.8 . . ?
C2L C3L C4L 113.6(4) . . ?
H3LA C3L H3LB 107.7 . . ?
C4L C3L H3LA 108.8 . . ?
C4L C3L H3LB 108.8 . . ?
O3 C3P H3PA 109.8 . . ?
O3 C3P H3PB 109.8 . . ?
O3 C3P C4P 109.3(3) . . ?
H3PA C3P H3PB 108.3 . . ?
C4P C3P H3PA 109.8 . . ?
C4P C3P H3PB 109.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C15 120.2(3) . . ?
C15 C4 C5 120.3(3) . . ?
C3L C4L H4LA 108.8 . . ?
C3L C4L H4LB 108.8 . . ?
H4LA C4L H4LB 107.7 . . ?
C5L C4L C3L 113.9(3) . . ?
C5L C4L H4LA 108.8 . . ?
C5L C4L H4LB 108.8 . . ?
O4 C4P C3P 110.1(3) . . ?
O4 C4P H4PA 109.6 . . ?
O4 C4P H4PB 109.6 . . ?
C3P C4P H4PA 109.6 . . ?
C3P C4P H4PB 109.6 . . ?
H4PA C4P H4PB 108.2 . . ?
O1 C5 O3 105.9(3) . . ?
O1 C5 C4 112.5(3) . . ?
O1 C5 C6 110.0(3) . . ?
O3 C5 C4 105.2(3) . . ?
O3 C5 C6 110.5(3) . . ?
C4 C5 C6 112.5(3) . . ?
Pt1 C5L H5L 113.0 . . ?
C4L C5L Pt1 110.7(3) . . ?
C4L C5L H5L 113.0 . . ?
C7L C5L Pt1 71.6(2) . . ?
C7L C5L C4L 127.6(4) . . ?
C7L C5L H5L 113.0 . . ?
O5 C5P H5PA 109.8 . . ?
O5 C5P H5PB 109.8 . . ?
O5 C5P C6P 109.4(3) . . ?
H5PA C5P H5PB 108.2 . . ?
C6P C5P H5PA 109.8 . . ?
C6P C5P H5PB 109.8 . . ?
O2 C6 O4 106.3(3) . . ?
O2 C6 C5 110.4(3) . . ?
O2 C6 C7 105.0(3) . . ?
O4 C6 C5 109.8(3) . . ?
O4 C6 C7 112.5(3) . . ?
C7 C6 C5 112.5(3) . . ?
O1 C6L C2P 109.9(3) . . ?
O1 C6L H6LA 109.7 . . ?
O1 C6L H6LB 109.7 . . ?
C2P C6L H6LA 109.7 . . ?
C2P C6L H6LB 109.7 . . ?
H6LA C6L H6LB 108.2 . . ?
O6 C6P C5P 109.9(3) . . ?
O6 C6P H6PA 109.7 . . ?
O6 C6P H6PB 109.7 . . ?
C5P C6P H6PA 109.7 . . ?
C5P C6P H6PB 109.7 . . ?
H6PA C6P H6PB 108.2 . . ?
C8 C7 C6 119.2(3) . . ?
C16 C7 C6 119.5(3) . . ?
C16 C7 C8 121.0(3) . . ?
Pt1 C7L H7L 114.2 . . ?
C5L C7L Pt1 72.5(2) . . ?
C5L C7L H7L 114.2 . . ?
C5L C7L C8L 126.8(4) . . ?
C8L C7L Pt1 105.7(2) . . ?
C8L C7L H7L 114.2 . . ?
O7 C7P H7PA 109.8 . . ?
O7 C7P H7PB 109.8 . . ?
O7 C7P C8P 109.4(3) . . ?
H7PA C7P H7PB 108.2 . . ?
C8P C7P H7PA 109.8 . . ?
C8P C7P H7PB 109.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C7L C8L H8LA 108.7 . . ?
C7L C8L H8LB 108.7 . . ?
C7L C8L C9L 114.2(4) . . ?
H8LA C8L H8LB 107.6 . . ?
C9L C8L H8LA 108.7 . . ?
C9L C8L H8LB 108.7 . . ?
O8 C8P C7P 109.3(3) . . ?
O8 C8P H8PA 109.8 . . ?
O8 C8P H8PB 109.8 . . ?
C7P C8P H8PA 109.8 . . ?
C7P C8P H8PB 109.8 . . ?
H8PA C8P H8PB 108.3 . . ?
C8 C9 Pt1 123.9(3) . . ?
C8 C9 C10 116.1(3) . . ?
C10 C9 Pt1 119.9(3) . . ?
C1L C9L C8L 112.2(3) . . ?
C1L C9L H9LA 109.2 . . ?
C1L C9L H9LB 109.2 . . ?
C8L C9L H9LA 109.2 . . ?
C8L C9L H9LB 109.2 . . ?
H9LA C9L H9LB 107.9 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 C16 120.0(3) . . ?
C16 C11 C12 120.2(3) . . ?
O6 C12 C11 112.0(3) . . ?
O6 C12 C13 110.1(3) . . ?
O8 C12 O6 105.9(3) . . ?
O8 C12 C11 106.1(3) . . ?
O8 C12 C13 110.8(3) . . ?
C11 C12 C13 111.7(3) . . ?
O5 C13 O7 105.8(3) . . ?
O5 C13 C12 110.8(3) . . ?
O5 C13 C14 105.7(3) . . ?
O7 C13 C12 110.3(3) . . ?
O7 C13 C14 112.1(3) . . ?
C14 C13 C12 111.9(3) . . ?
C1 C14 C13 120.3(3) . . ?
C15 C14 C1 120.3(3) . . ?
C15 C14 C13 119.3(3) . . ?
C4 C15 C16 120.5(3) . . ?
C14 C15 C4 118.8(3) . . ?
C14 C15 C16 120.7(3) . . ?
C7 C16 C11 118.4(3) . . ?
C7 C16 C15 121.2(3) . . ?
C11 C16 C15 120.4(3) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S Cl1S 112.0(3) . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

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 C1L C2L C3L -97.9(4) . . . . ?
Pt1 C1L C9L C8L -15.7(4) . . . . ?
Pt1 C2 C3 C4 -179.9(3) 20_657 . . . ?
Pt1 C2L C3L C4L -42.8(4) . . . . ?
Pt1 C5L C7L C8L -96.9(4) . . . . ?
Pt1 C7L C8L C9L -46.2(4) . . . . ?
Pt1 C9 C10 C11 174.4(3) . . . . ?
O1 C5 C6 O2 51.5(4) . . . . ?
O1 C5 C6 O4 -65.5(4) . . . . ?
O1 C5 C6 C7 168.4(3) . . . . ?
O2 C2P C6L O1 -57.4(4) . . . . ?
O2 C6 C7 C8 -84.5(4) . . . . ?
O2 C6 C7 C16 89.6(4) . . . . ?
O3 C3P C4P O4 -57.2(4) . . . . ?
O3 C5 C6 O2 168.0(3) . . . . ?
O3 C5 C6 O4 51.1(4) . . . . ?
O3 C5 C6 C7 -75.0(4) . . . . ?
O4 C6 C7 C8 30.7(5) . . . . ?
O4 C6 C7 C16 -155.1(3) . . . . ?
O5 C5P C6P O6 -56.3(4) . . . . ?
O5 C13 C14 C1 -90.3(4) . . . . ?
O5 C13 C14 C15 85.6(4) . . . . ?
O6 C12 C13 O5 52.5(4) . . . . ?
O6 C12 C13 O7 -64.2(4) . . . . ?
O6 C12 C13 C14 170.3(3) . . . . ?
O7 C7P C8P O8 -57.4(4) . . . . ?
O7 C13 C14 C1 24.5(5) . . . . ?
O7 C13 C14 C15 -159.7(3) . . . . ?
O8 C12 C13 O5 169.4(3) . . . . ?
O8 C12 C13 O7 52.6(4) . . . . ?
O8 C12 C13 C14 -72.9(4) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C1 C14 C15 C4 1.4(5) . . . . ?
C1 C14 C15 C16 -176.8(3) . . . . ?
C1L C2L C3L C4L 39.2(6) . . . . ?
C2 C1 C14 C13 176.1(3) . . . . ?
C2 C1 C14 C15 0.3(6) . . . . ?
C2 C3 C4 C5 176.6(3) . . . . ?
C2 C3 C4 C15 3.1(6) . . . . ?
C2L C1L C9L C8L -95.8(5) . . . . ?
C2L C3L C4L C5L 36.3(6) . . . . ?
C2P O2 C6 O4 64.4(4) . . . . ?
C2P O2 C6 C5 -54.8(4) . . . . ?
C2P O2 C6 C7 -176.2(3) . . . . ?
C3 C4 C5 O1 32.3(5) . . . . ?
C3 C4 C5 O3 -82.5(4) . . . . ?
C3 C4 C5 C6 157.1(3) . . . . ?
C3 C4 C15 C14 -3.0(5) . . . . ?
C3 C4 C15 C16 175.1(3) . . . . ?
C3L C4L C5L Pt1 -9.4(5) . . . . ?
C3L C4L C5L C7L -91.6(5) . . . . ?
C3P O3 C5 O1 66.2(4) . . . . ?
C3P O3 C5 C4 -174.5(3) . . . . ?
C3P O3 C5 C6 -52.9(4) . . . . ?
C4 C5 C6 O2 -74.7(4) . . . . ?
C4 C5 C6 O4 168.3(3) . . . . ?
C4 C5 C6 C7 42.2(4) . . . . ?
C4 C15 C16 C7 13.0(5) . . . . ?
C4 C15 C16 C11 -168.2(3) . . . . ?
C4L C5L C7L Pt1 102.4(4) . . . . ?
C4L C5L C7L C8L 5.5(6) . . . . ?
C4P O4 C6 O2 -175.1(3) . . . . ?
C4P O4 C6 C5 -55.6(4) . . . . ?
C4P O4 C6 C7 70.5(4) . . . . ?
C5 O1 C6L C2P 59.1(4) . . . . ?
C5 O3 C3P C4P 56.4(4) . . . . ?
C5 C4 C15 C14 -176.4(3) . . . . ?
C5 C4 C15 C16 1.8(5) . . . . ?
C5 C6 C7 C8 155.4(3) . . . . ?
C5 C6 C7 C16 -30.5(5) . . . . ?
C5L C7L C8L C9L 33.5(6) . . . . ?
C5P O5 C13 O7 64.8(4) . . . . ?
C5P O5 C13 C12 -54.8(4) . . . . ?
C5P O5 C13 C14 -176.2(3) . . . . ?
C6 O2 C2P C6L 58.2(4) . . . . ?
C6 O4 C4P C3P 60.0(4) . . . . ?
C6 C7 C8 C9 174.3(3) . . . . ?
C6 C7 C16 C11 -175.9(3) . . . . ?
C6 C7 C16 C15 2.9(5) . . . . ?
C6L O1 C5 O3 -174.1(3) . . . . ?
C6L O1 C5 C4 71.5(4) . . . . ?
C6L O1 C5 C6 -54.7(4) . . . . ?
C6P O6 C12 O8 -175.0(3) . . . . ?
C6P O6 C12 C11 69.8(4) . . . . ?
C6P O6 C12 C13 -55.1(4) . . . . ?
C7 C8 C9 Pt1 -174.9(3) . . . . ?
C7 C8 C9 C10 2.0(5) . . . . ?
C7L C8L C9L C1L 42.7(5) . . . . ?
C7P O7 C13 O5 -174.5(3) . . . . ?
C7P O7 C13 C12 -54.7(4) . . . . ?
C7P O7 C13 C14 70.8(4) . . . . ?
C8 C7 C16 C11 -1.8(5) . . . . ?
C8 C7 C16 C15 176.9(3) . . . . ?
C8 C9 C10 C11 -2.6(5) . . . . ?
C8P O8 C12 O6 63.7(4) . . . . ?
C8P O8 C12 C11 -177.1(3) . . . . ?
C8P O8 C12 C13 -55.7(4) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C9 C10 C11 C16 1.0(6) . . . . ?
C9L C1L C2L Pt1 101.0(4) . . . . ?
C9L C1L C2L C3L 3.1(6) . . . . ?
C10 C11 C12 O6 25.8(5) . . . . ?
C10 C11 C12 O8 -89.4(4) . . . . ?
C10 C11 C12 C13 149.8(3) . . . . ?
C10 C11 C16 C7 1.2(5) . . . . ?
C10 C11 C16 C15 -177.5(3) . . . . ?
C11 C12 C13 O5 -72.6(4) . . . . ?
C11 C12 C13 O7 170.7(3) . . . . ?
C11 C12 C13 C14 45.2(4) . . . . ?
C12 O6 C6P C5P 58.2(4) . . . . ?
C12 O8 C8P C7P 58.6(4) . . . . ?
C12 C11 C16 C7 -177.8(3) . . . . ?
C12 C11 C16 C15 3.4(5) . . . . ?
C12 C13 C14 C1 149.0(3) . . . . ?
C12 C13 C14 C15 -35.1(5) . . . . ?
C13 O5 C5P C6P 57.1(4) . . . . ?
C13 O7 C7P C8P 57.9(4) . . . . ?
C13 C14 C15 C4 -174.5(3) . . . . ?
C13 C14 C15 C16 7.3(5) . . . . ?
C14 C1 C2 Pt1 178.2(3) . . . 20_657 ?
C14 C1 C2 C3 -0.3(5) . . . . ?
C14 C15 C16 C7 -168.8(3) . . . . ?
C14 C15 C16 C11 9.9(5) . . . . ?
C15 C4 C5 O1 -154.3(3) . . . . ?
C15 C4 C5 O3 90.9(4) . . . . ?
C15 C4 C5 C6 -29.4(5) . . . . ?
C16 C7 C8 C9 0.2(6) . . . . ?
C16 C11 C12 O6 -155.2(3) . . . . ?
C16 C11 C12 O8 89.7(4) . . . . ?
C16 C11 C12 C13 -31.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.042 -0.653 -0.273 14519.7 2559.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
