# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_[PtI2(1)2]
_database_code_depnum_ccdc_archive 'CCDC 2063095'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H66 As2 I2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 I2 O12 Pt'
_chemical_formula_weight         1529.81
_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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5612(5)
_cell_length_b                   9.5156(3)
_cell_length_c                   19.2931(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.920(4)
_cell_angle_gamma                90
_cell_volume                     2747.24(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.7070
_cell_measurement_theta_min      3.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.648
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6839
_reflns_number_total             8998
_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 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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         2.224
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.004
_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)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C10-C9B \\sim C10-C9A
 with sigma of 0.02
 O2A-C9B \\sim O2A-C9A
 with sigma of 0.02
 O2A-C8 \\sim O2B-C8
 with sigma of 0.02
 O2A-C9B \\sim O2B-C9B
 with sigma of 0.02
 O2A-C9A \\sim O2B-C9A
 with sigma of 0.02
3. Others
 Sof(O2A)=Sof(H8BC)=Sof(H8BD)=Sof(H10C)=Sof(H10D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(H10A)=Sof(H10B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(O2B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C13(H13A,H13B), C14(H14A,H14B), C7(H7A,H7B),
 C12(H12A,H12B), C8(H8AA,H8AB), C8(H8BC,H8BD), C10(H10A,H10B), C10(H10C,H10D),
 C11(H11A,H11B), C9B(H9BA,H9BB), C9A(H9AA,H9AB)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C2(H2), C27(H27), C24(H24), C26(H26), C21(H21), C18(H18), C3(H3),
 C25(H25), C19(H19), C4(H4), C20(H20), C5(H5)
;
_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 0.500000 0.500000 0.500000 0.01575(4) Uani 1 2 d S . P . .
I1 I 0.41334(2) 0.58088(2) 0.59109(2) 0.02538(5) Uani 1 1 d . . . . .
As1 As 0.63746(2) 0.59285(3) 0.57741(2) 0.01689(6) Uani 1 1 d . . . . .
O6 O 0.61450(16) 0.3686(2) 0.67532(13) 0.0287(5) Uani 1 1 d . . . . .
O1 O 0.79994(16) 0.7873(3) 0.63424(15) 0.0377(6) Uani 1 1 d . . . . .
C1 C 0.6573(2) 0.7861(3) 0.55205(17) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.88924(18) 0.1814(3) 0.87476(16) 0.0430(7) Uani 1 1 d . . . . .
O5 O 0.70138(18) 0.1503(3) 0.77012(14) 0.0407(6) Uani 1 1 d . . . . .
C28 C 0.7974(2) 0.5531(4) 0.52973(19) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.772377 0.625237 0.496200 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7505(2) 0.5030(3) 0.57710(17) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.6423(2) 0.6083(3) 0.67883(16) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.5900(2) 0.8534(3) 0.50171(18) 0.0279(7) Uani 1 1 d . . . . .
H2 H 0.535427 0.805630 0.480945 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6287(2) 0.4893(3) 0.71536(16) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.94270(18) 0.4761(3) 0.89389(15) 0.0427(7) Uani 1 1 d . . . . .
C27 C 0.8805(2) 0.4971(4) 0.5319(2) 0.0377(9) Uani 1 1 d . . . . .
H27 H 0.912796 0.531991 0.500248 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7863(2) 0.3966(4) 0.6244(2) 0.0312(8) Uani 1 1 d . . . . .
H24 H 0.754305 0.360988 0.656045 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9161(2) 0.3914(4) 0.5795(2) 0.0395(9) Uani 1 1 d . . . . .
H26 H 0.972911 0.353234 0.580678 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7378(2) 0.8564(4) 0.5830(2) 0.0314(8) Uani 1 1 d . . . . .
C16 C 0.5689(2) 0.2501(3) 0.69550(19) 0.0293(7) Uani 1 1 d . . . . .
H16A H 0.513947 0.229156 0.656743 0.035 Uiso 1 1 calc R U . . .
H16B H 0.551727 0.271929 0.740060 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6533(2) 0.7370(4) 0.71313(18) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.659956 0.819385 0.687252 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6315(2) 0.4963(4) 0.78836(18) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.623978 0.414259 0.814115 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6011(3) 0.9920(3) 0.4806(2) 0.0403(10) Uani 1 1 d . . . . .
H3 H 0.554238 1.038273 0.446102 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8700(2) 0.3407(4) 0.6256(2) 0.0391(9) Uani 1 1 d . . . . .
H25 H 0.894954 0.267479 0.658478 0.047 Uiso 1 1 calc R U . . .
O2A O 0.9487(5) 0.6981(9) 0.7786(3) 0.042(2) Uani 0.529(10) 1 d D . P A 1
C15 C 0.6296(3) 0.1270(4) 0.7076(2) 0.0338(8) Uani 1 1 d . . . . .
H15A H 0.596477 0.041338 0.713930 0.041 Uiso 1 1 calc R U . . .
H15B H 0.653101 0.113055 0.665329 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8401(3) 0.0617(4) 0.8443(2) 0.0411(9) Uani 1 1 d . . . . .
H13A H 0.803030 0.032143 0.876017 0.049 Uiso 1 1 calc R U . . .
H13B H 0.882738 -0.015309 0.843921 0.049 Uiso 1 1 calc R U . . .
C19 C 0.6455(2) 0.6263(4) 0.82213(19) 0.0324(8) Uani 1 1 d . . . . .
H19 H 0.648750 0.632148 0.871949 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7808(3) 0.0791(4) 0.7700(2) 0.0370(9) Uani 1 1 d . . . . .
H14A H 0.812762 0.132717 0.740698 0.044 Uiso 1 1 calc R U . . .
H14B H 0.765809 -0.014480 0.747510 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6811(4) 1.0602(4) 0.5109(3) 0.0505(13) Uani 1 1 d . . . . .
H4 H 0.689353 1.153803 0.496811 0.061 Uiso 1 1 calc R U . . .
C20 C 0.6547(3) 0.7469(4) 0.78558(19) 0.0337(8) Uani 1 1 d . . . . .
H20 H 0.661914 0.835368 0.809255 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7488(3) 0.9939(4) 0.5611(2) 0.0462(12) Uani 1 1 d . . . . .
H5 H 0.803574 1.041797 0.581128 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8892(3) 0.8417(5) 0.6572(2) 0.0530(13) Uani 1 1 d . . . . .
H7A H 0.890361 0.928630 0.685618 0.064 Uiso 1 1 calc R U . . .
H7B H 0.910665 0.864551 0.614748 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8399(3) 0.2847(4) 0.8999(3) 0.0477(11) Uani 1 1 d . . . . .
H12A H 0.808301 0.241681 0.932734 0.057 Uiso 1 1 calc R U . . .
H12B H 0.794932 0.327730 0.858894 0.057 Uiso 1 1 calc R U . . .
C8 C 0.9484(3) 0.7319(6) 0.7026(2) 0.0612(15) Uani 1 1 d D . . . .
H8AA H 0.935494 0.642667 0.675321 0.073 Uiso 0.471(10) 1 calc R U P A 1
H8AB H 1.010569 0.757679 0.704181 0.073 Uiso 0.471(10) 1 calc R U P A 1
H8BC H 0.941381 0.638860 0.678715 0.073 Uiso 0.529(10) 1 calc R U P A 2
H8BD H 1.012169 0.759767 0.716228 0.073 Uiso 0.529(10) 1 calc R U P A 2
C10 C 0.8897(3) 0.5855(4) 0.8594(3) 0.0559(12) Uani 1 1 d D . . . .
H10A H 0.913943 0.670968 0.887130 0.067 Uiso 0.471(10) 1 calc R U P A 1
H10B H 0.830196 0.569438 0.867200 0.067 Uiso 0.471(10) 1 calc R U P A 1
H10C H 0.894140 0.670001 0.890076 0.067 Uiso 0.529(10) 1 calc R U P A 2
H10D H 0.826355 0.558090 0.839232 0.067 Uiso 0.529(10) 1 calc R U P A 2
C11 C 0.9045(3) 0.3946(5) 0.9394(2) 0.0508(11) Uani 1 1 d . . . . .
H11A H 0.873025 0.458147 0.964869 0.061 Uiso 1 1 calc R U . . .
H11B H 0.953117 0.347745 0.976145 0.061 Uiso 1 1 calc R U . . .
C9B C 0.9429(6) 0.6026(9) 0.7976(5) 0.034(2) Uani 0.471(10) 1 d D . P A 2
H9BA H 1.008271 0.604930 0.819888 0.041 Uiso 0.471(10) 1 calc R U P A 2
H9BB H 0.928770 0.523404 0.763066 0.041 Uiso 0.471(10) 1 calc R U P A 2
C9A C 0.8728(5) 0.6240(9) 0.7849(4) 0.045(2) Uani 0.529(10) 1 d D . P A 1
H9AA H 0.863115 0.539128 0.754096 0.054 Uiso 0.529(10) 1 calc R U P A 1
H9AB H 0.818905 0.684146 0.769919 0.054 Uiso 0.529(10) 1 calc R U P A 1
O2B O 0.9122(5) 0.7346(9) 0.7615(4) 0.0340(19) Uani 0.471(10) 1 d 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 I1 2.6075(2) 3_666 ?
Pt1 I1 2.6076(2) . ?
Pt1 As1 2.4153(3) 3_666 ?
Pt1 As1 2.4153(3) . ?
As1 C1 1.949(3) . ?
As1 C23 1.957(3) . ?
As1 C22 1.943(3) . ?
O6 C17 1.368(4) . ?
O6 C16 1.441(4) . ?
O1 C6 1.349(5) . ?
O1 C7 1.434(4) . ?
C1 C2 1.375(5) . ?
C1 C6 1.401(5) . ?
O4 C13 1.407(5) . ?
O4 C12 1.413(4) . ?
O5 C15 1.418(4) . ?
O5 C14 1.410(4) . ?
C28 H28 0.9500 . ?
C28 C23 1.400(5) . ?
C28 C27 1.390(5) . ?
C23 C24 1.374(5) . ?
C22 C17 1.380(4) . ?
C22 C21 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(4) . ?
C17 C18 1.399(4) . ?
O3 C10 1.381(5) . ?
O3 C11 1.418(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.373(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(5) . ?
C6 C5 1.400(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.483(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C25 H25 0.9500 . ?
O2A C8 1.500(7) . ?
O2A C9A 1.410(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(7) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.505(6) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 O2B 1.401(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C9B 1.634(9) . ?
C10 C9A 1.435(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B O2B 1.453(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 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
I1 Pt1 I1 180.0 3_666 . ?
As1 Pt1 I1 90.535(9) . . ?
As1 Pt1 I1 90.536(9) 3_666 3_666 ?
As1 Pt1 I1 89.464(9) . 3_666 ?
As1 Pt1 I1 89.465(9) 3_666 . ?
As1 Pt1 As1 180.0 3_666 . ?
C1 As1 Pt1 111.35(10) . . ?
C1 As1 C23 101.95(13) . . ?
C23 As1 Pt1 118.86(9) . . ?
C22 As1 Pt1 115.71(9) . . ?
C22 As1 C1 102.49(13) . . ?
C22 As1 C23 104.43(13) . . ?
C17 O6 C16 121.3(2) . . ?
C6 O1 C7 119.3(3) . . ?
C2 C1 As1 118.3(2) . . ?
C2 C1 C6 119.8(3) . . ?
C6 C1 As1 121.9(3) . . ?
C13 O4 C12 115.0(3) . . ?
C14 O5 C15 114.2(3) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C23 119.8(3) . . ?
C28 C23 As1 118.9(2) . . ?
C24 C23 As1 121.4(2) . . ?
C24 C23 C28 119.7(3) . . ?
C17 C22 As1 118.9(2) . . ?
C17 C22 C21 119.9(3) . . ?
C21 C22 As1 121.0(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
O6 C17 C22 115.1(3) . . ?
O6 C17 C18 124.3(3) . . ?
C22 C17 C18 120.5(3) . . ?
C10 O3 C11 114.5(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
O1 C6 C1 117.2(3) . . ?
O1 C6 C5 123.7(4) . . ?
C5 C6 C1 119.1(4) . . ?
O6 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
O6 C16 C15 108.7(3) . . ?
H16A C16 H16B 108.3 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C9A O2A C8 114.4(6) . . ?
O5 C15 C16 109.2(3) . . ?
O5 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O4 C13 H13A 108.3 . . ?
O4 C13 H13B 108.3 . . ?
O4 C13 C14 115.8(3) . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
O5 C14 C13 111.3(3) . . ?
O5 C14 H14A 109.4 . . ?
O5 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
O1 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
O1 C7 C8 108.4(4) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O4 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
O4 C12 C11 107.8(4) . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
O2A C8 C7 123.7(5) . . ?
O2A C8 H8AA 106.4 . . ?
O2A C8 H8AB 106.4 . . ?
C7 C8 H8AA 106.4 . . ?
C7 C8 H8AB 106.4 . . ?
C7 C8 H8BC 112.2 . . ?
C7 C8 H8BD 112.2 . . ?
H8AA C8 H8AB 106.5 . . ?
H8BC C8 H8BD 109.8 . . ?
O2B C8 C7 98.1(5) . . ?
O2B C8 H8BC 112.2 . . ?
O2B C8 H8BD 112.2 . . ?
O3 C10 H10A 105.7 . . ?
O3 C10 H10B 105.7 . . ?
O3 C10 H10C 112.9 . . ?
O3 C10 H10D 112.9 . . ?
O3 C10 C9B 94.1(4) . . ?
O3 C10 C9A 126.7(6) . . ?
H10A C10 H10B 106.1 . . ?
H10C C10 H10D 110.3 . . ?
C9B C10 H10C 112.9 . . ?
C9B C10 H10D 112.9 . . ?
C9A C10 H10A 105.7 . . ?
C9A C10 H10B 105.7 . . ?
O3 C11 C12 113.7(3) . . ?
O3 C11 H11A 108.8 . . ?
O3 C11 H11B 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C10 C9B H9BA 110.6 . . ?
C10 C9B H9BB 110.6 . . ?
H9BA C9B H9BB 108.7 . . ?
O2B C9B C10 105.6(6) . . ?
O2B C9B H9BA 110.6 . . ?
O2B C9B H9BB 110.6 . . ?
O2A C9A C10 106.6(6) . . ?
O2A C9A H9AA 110.4 . . ?
O2A C9A H9AB 110.4 . . ?
C10 C9A H9AA 110.4 . . ?
C10 C9A H9AB 110.4 . . ?
H9AA C9A H9AB 108.6 . . ?
C8 O2B C9B 102.7(6) . . ?

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
As1 C1 C2 C3 -179.1(2) . . . . ?
As1 C1 C6 O1 -3.4(4) . . . . ?
As1 C1 C6 C5 178.3(2) . . . . ?
As1 C23 C24 C25 -176.0(3) . . . . ?
As1 C22 C17 O6 1.2(4) . . . . ?
As1 C22 C17 C18 -179.8(2) . . . . ?
As1 C22 C21 C20 178.6(3) . . . . ?
O6 C17 C18 C19 -179.2(3) . . . . ?
O6 C16 C15 O5 68.4(4) . . . . ?
O1 C6 C5 C4 -177.0(3) . . . . ?
O1 C7 C8 O2A -74.8(6) . . . . ?
O1 C7 C8 O2B -67.6(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C6 C5 C4 1.2(5) . . . . ?
O4 C13 C14 O5 -78.2(4) . . . . ?
O4 C12 C11 O3 68.8(5) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C28 C27 C26 C25 -0.2(6) . . . . ?
C23 C28 C27 C26 1.0(6) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C22 C17 C18 C19 1.9(5) . . . . ?
C22 C21 C20 C19 0.4(5) . . . . ?
C2 C1 C6 O1 177.3(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C17 O6 C16 C15 -120.5(3) . . . . ?
C17 C22 C21 C20 2.8(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
O3 C10 C9B O2B -167.8(6) . . . . ?
O3 C10 C9A O2A -78.3(8) . . . . ?
C27 C28 C23 As1 175.8(3) . . . . ?
C27 C28 C23 C24 -1.4(5) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
C6 O1 C7 C8 -168.8(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C16 O6 C17 C22 -157.5(3) . . . . ?
C16 O6 C17 C18 23.6(5) . . . . ?
C21 C22 C17 O6 177.1(3) . . . . ?
C21 C22 C17 C18 -4.0(5) . . . . ?
C18 C19 C20 C21 -2.5(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C15 O5 C14 C13 -158.3(3) . . . . ?
C13 O4 C12 C11 172.4(3) . . . . ?
C14 O5 C15 C16 -152.7(3) . . . . ?
C7 O1 C6 C1 167.6(3) . . . . ?
C7 O1 C6 C5 -14.2(5) . . . . ?
C7 C8 O2B C9B 161.7(6) . . . . ?
C12 O4 C13 C14 77.2(4) . . . . ?
C8 O2A C9A C10 172.7(6) . . . . ?
C10 O3 C11 C12 82.1(5) . . . . ?
C10 C9B O2B C8 -170.8(5) . . . . ?
C11 O3 C10 C9B -160.9(4) . . . . ?
C11 O3 C10 C9A -135.3(5) . . . . ?
C9A O2A C8 C7 72.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PtCl2(1)2-KPF6
_database_code_depnum_ccdc_archive 'CCDC 2063099'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C58 H70 As2 Cl6 F12 K2 O12 P2 Pt'
_chemical_formula_moiety         'C58 H70 As2 Cl6 F12 K2 O12 P2 Pt'
_chemical_formula_weight         1884.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   27.946(17)
_cell_length_b                   15.065(9)
_cell_length_c                   18.145(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.168(6)
_cell_angle_gamma                90.0000
_cell_volume                     7299(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7542
_cell_measurement_theta_min      10.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93.15
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3744.00
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.852

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93.15
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            47088
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         10.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7913
_reflns_number_gt                6031
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1013
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7913
_refine_ls_number_parameters     439
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+55.6344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         4.30
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75 0.75 0.5 0.02031(10) Uani 1 4 d . . .
As1 As 0.68421(2) 0.70091(4) 0.38923(3) 0.02126(14) Uani 1 8 d . . .
K1 K 0.65301(5) 0.37786(10) 0.35825(7) 0.0305(3) Uani 1 8 d . . .
Cl1 Cl 0.79308(5) 0.79292(10) 0.41481(7) 0.0264(3) Uani 1 8 d . . .
P1 P 0.57394(6) 0.25807(12) 0.44808(9) 0.0317(3) Uani 1 8 d . . .
F1 F 0.59126(18) 0.1886(4) 0.5157(3) 0.0629(13) Uani 1 8 d . . .
F2 F 0.55849(15) 0.3324(3) 0.3812(3) 0.0551(12) Uani 1 8 d . . .
F3 F 0.52261(17) 0.2106(3) 0.4145(3) 0.0661(14) Uani 1 8 d . . .
F4 F 0.62664(15) 0.3110(3) 0.4828(3) 0.0481(10) Uani 1 8 d . . .
F5 F 0.5499(2) 0.3199(4) 0.4992(3) 0.0704(15) Uani 1 8 d . . .
F6 F 0.59990(19) 0.2014(4) 0.3965(3) 0.0641(13) Uani 1 8 d . . .
O1 O 0.67564(16) 0.5273(3) 0.4589(2) 0.0294(9) Uani 1 8 d . . .
O2 O 0.74227(15) 0.3921(3) 0.4640(2) 0.0275(9) Uani 1 8 d . . .
O3 O 0.73091(15) 0.2567(3) 0.3636(2) 0.0252(8) Uani 1 8 d . . .
O4 O 0.64454(16) 0.2758(3) 0.2343(3) 0.0349(10) Uani 1 8 d . . .
O5 O 0.57842(17) 0.4148(4) 0.2267(3) 0.0439(12) Uani 1 8 d . . .
O6 O 0.62109(15) 0.5995(3) 0.2491(3) 0.0344(10) Uani 1 8 d . . .
C1 C 0.6262(2) 0.6535(4) 0.4137(3) 0.0234(11) Uani 1 8 d . . .
C2 C 0.5820(2) 0.7017(5) 0.4023(3) 0.0290(13) Uani 1 8 d . . .
C3 C 0.5439(3) 0.6695(5) 0.4288(4) 0.0366(15) Uani 1 8 d . . .
C4 C 0.5493(3) 0.5886(5) 0.4655(4) 0.0354(15) Uani 1 8 d . . .
C5 C 0.5924(2) 0.5391(4) 0.4769(4) 0.0306(13) Uani 1 8 d . . .
C6 C 0.6308(2) 0.5729(4) 0.4519(3) 0.0260(12) Uani 1 8 d . . .
C7 C 0.6996(3) 0.4835(5) 0.5307(3) 0.0319(14) Uani 1 8 d . . .
C8 C 0.7496(3) 0.4518(5) 0.5273(3) 0.0319(14) Uani 1 8 d . . .
C9 C 0.7858(2) 0.3370(4) 0.4694(3) 0.0284(13) Uani 1 8 d . . .
C10 C 0.7796(2) 0.2946(5) 0.3926(4) 0.0295(13) Uani 1 8 d . . .
C11 C 0.7245(3) 0.2136(5) 0.2914(3) 0.0332(14) Uani 1 8 d . . .
C12 C 0.6704(3) 0.1941(4) 0.2547(4) 0.0326(14) Uani 1 8 d . . .
C13 C 0.5934(3) 0.2660(5) 0.1905(4) 0.0440(17) Uani 1 8 d . . .
C14 C 0.5727(3) 0.3569(6) 0.1636(4) 0.0457(18) Uani 1 8 d . . .
C15 C 0.5525(3) 0.4955(6) 0.2075(5) 0.0439(17) Uani 1 8 d . . .
C16 C 0.5819(2) 0.5672(5) 0.1834(4) 0.0352(15) Uani 1 8 d . . .
C17 C 0.6695(2) 0.5686(4) 0.2648(3) 0.0256(12) Uani 1 8 d . . .
C18 C 0.6851(2) 0.5015(4) 0.2258(3) 0.0271(12) Uani 1 8 d . . .
C19 C 0.7353(2) 0.4749(4) 0.2484(3) 0.0257(12) Uani 1 8 d . . .
C20 C 0.7695(2) 0.5151(4) 0.3106(4) 0.0300(13) Uani 1 8 d . . .
C21 C 0.7538(2) 0.5830(4) 0.3501(3) 0.0237(11) Uani 1 8 d . . .
C22 C 0.7046(2) 0.6115(4) 0.3282(3) 0.0248(12) Uani 1 8 d . . .
C23 C 0.6568(2) 0.8013(4) 0.3246(3) 0.0233(11) Uani 1 8 d . . .
C24 C 0.6410(2) 0.8005(5) 0.2440(3) 0.0305(13) Uani 1 8 d . . .
C25 C 0.6197(2) 0.8766(5) 0.2035(4) 0.0349(15) Uani 1 8 d . . .
C26 C 0.6145(2) 0.9528(5) 0.2419(4) 0.0364(15) Uani 1 8 d . . .
C27 C 0.6307(3) 0.9553(5) 0.3216(4) 0.0371(15) Uani 1 8 d . . .
C28 C 0.6521(3) 0.8803(5) 0.3630(4) 0.0343(14) Uani 1 8 d . . .
H2 H 0.57814 0.75585 0.37657 0.0348 Uiso 1 8 calc R . .
H3 H 0.51471 0.70232 0.42182 0.0439 Uiso 1 8 calc R . .
H4 H 0.52339 0.56695 0.48296 0.0424 Uiso 1 8 calc R . .
H5 H 0.59545 0.48395 0.501 0.0367 Uiso 1 8 calc R . .
H7A H 0.67942 0.43369 0.53802 0.0383 Uiso 1 8 calc R . .
H7B H 0.70358 0.52438 0.57344 0.0383 Uiso 1 8 calc R . .
H8A H 0.76975 0.5019 0.52068 0.0382 Uiso 1 8 calc R . .
H8B H 0.76706 0.42193 0.57504 0.0382 Uiso 1 8 calc R . .
H9A H 0.78886 0.29167 0.50853 0.0341 Uiso 1 8 calc R . .
H9B H 0.81596 0.37298 0.48383 0.0341 Uiso 1 8 calc R . .
H10A H 0.78441 0.3388 0.35651 0.0354 Uiso 1 8 calc R . .
H10B H 0.80471 0.24876 0.39754 0.0354 Uiso 1 8 calc R . .
H11A H 0.7436 0.15883 0.29923 0.0399 Uiso 1 8 calc R . .
H11B H 0.73687 0.25161 0.25782 0.0399 Uiso 1 8 calc R . .
H12A H 0.66626 0.15782 0.20907 0.0391 Uiso 1 8 calc R . .
H12B H 0.65701 0.16173 0.29044 0.0391 Uiso 1 8 calc R . .
H13A H 0.57458 0.23938 0.22201 0.0528 Uiso 1 8 calc R . .
H13B H 0.59067 0.22775 0.14646 0.0528 Uiso 1 8 calc R . .
H14A H 0.59003 0.38115 0.12905 0.0549 Uiso 1 8 calc R . .
H14B H 0.53743 0.35192 0.13524 0.0549 Uiso 1 8 calc R . .
H15A H 0.54289 0.51612 0.25172 0.0527 Uiso 1 8 calc R . .
H15B H 0.52209 0.48494 0.16585 0.0527 Uiso 1 8 calc R . .
H16A H 0.59657 0.54407 0.14505 0.0423 Uiso 1 8 calc R . .
H16B H 0.55973 0.61568 0.16022 0.0423 Uiso 1 8 calc R . .
H18 H 0.66221 0.47376 0.18437 0.0325 Uiso 1 8 calc R . .
H19 H 0.74573 0.42997 0.22152 0.0308 Uiso 1 8 calc R . .
H20 H 0.80273 0.49682 0.32587 0.0359 Uiso 1 8 calc R . .
H21 H 0.77678 0.60964 0.39205 0.0285 Uiso 1 8 calc R . .
H24 H 0.6446 0.74941 0.21734 0.0366 Uiso 1 8 calc R . .
H25 H 0.60885 0.87567 0.1499 0.0418 Uiso 1 8 calc R . .
H26 H 0.60012 1.00294 0.21417 0.0437 Uiso 1 8 calc R . .
H27 H 0.62727 1.00705 0.34743 0.0445 Uiso 1 8 calc R . .
H28 H 0.66339 0.88255 0.41658 0.0411 Uiso 1 8 calc R . .
Cl2 Cl 0.98510(11) 0.5734(2) 0.59555(19) 0.0891(8) Uani 1 8 d . . .
C29 C 0.9421(7) 0.4999(13) 0.5390(13) 0.060(5) Uani 0.4925 8 d . . .
H29A H 0.92634 0.46619 0.57107 0.0726 Uiso 0.4925 8 calc R . .
H29B H 0.95898 0.45858 0.51412 0.0726 Uiso 0.4925 8 calc R . .
Cl3 Cl 0.89456(12) 0.5607(3) 0.46619(17) 0.0981(10) Uani 1 8 d . . .
C29A C 0.9484(13) 0.592(4) 0.501(2) 0.141(14) Uani 0.5075 8 d . . .
H29C H 0.94767 0.65608 0.49402 0.1694 Uiso 0.5075 8 calc R . .
H29D H 0.96713 0.56837 0.46834 0.1694 Uiso 0.5075 8 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 As1 2.4053(11) yes . .
Pt1 As1 2.4053(11) yes . 7_666
Pt1 Cl1 2.3142(18) yes . .
Pt1 Cl1 2.3142(18) yes . 7_666
As1 C1 1.938(6) yes . .
As1 C22 1.934(6) yes . .
As1 C23 1.927(6) yes . .
K1 F2 2.875(5) yes . .
K1 F4 2.765(5) yes . .
K1 O1 2.850(5) yes . .
K1 O2 2.669(4) yes . .
K1 O3 2.821(5) yes . .
K1 O4 2.676(5) yes . .
K1 O5 2.723(5) yes . .
P1 F1 1.576(5) yes . .
P1 F2 1.614(5) yes . .
P1 F3 1.557(5) yes . .
P1 F4 1.629(4) yes . .
P1 F5 1.596(7) yes . .
P1 F6 1.591(6) yes . .
O1 C6 1.401(8) yes . .
O1 C7 1.438(7) yes . .
O2 C8 1.425(8) yes . .
O2 C9 1.453(8) yes . .
O3 C10 1.425(7) yes . .
O3 C11 1.426(8) yes . .
O4 C12 1.421(8) yes . .
O4 C13 1.424(8) yes . .
O5 C14 1.410(10) yes . .
O5 C15 1.405(9) yes . .
O6 C16 1.445(7) yes . .
O6 C17 1.378(7) yes . .
C1 C2 1.395(9) yes . .
C1 C6 1.385(8) yes . .
C2 C3 1.379(10) yes . .
C3 C4 1.376(10) yes . .
C4 C5 1.379(10) yes . .
C5 C6 1.383(10) yes . .
C7 C8 1.496(10) yes . .
C9 C10 1.497(9) yes . .
C11 C12 1.491(9) yes . .
C13 C14 1.511(11) yes . .
C15 C16 1.498(11) yes . .
C17 C18 1.377(9) yes . .
C17 C22 1.427(7) yes . .
C18 C19 1.399(9) yes . .
C19 C20 1.384(8) yes . .
C20 C21 1.393(9) yes . .
C21 C22 1.380(8) yes . .
C23 C24 1.398(8) yes . .
C23 C28 1.406(9) yes . .
C24 C25 1.397(9) yes . .
C25 C26 1.371(10) yes . .
C26 C27 1.382(10) yes . .
C27 C28 1.390(9) yes . .
Cl2 C29 1.732(19) yes . .
Cl2 C29A 1.74(3) yes . .
C29 Cl3 1.819(19) yes . .
Cl3 C29A 1.53(4) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C29A H29C 0.970 no . .
C29A H29D 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
As1 Pt1 As1 180.00(3) yes . . 7_666
As1 Pt1 Cl1 87.01(6) yes . . .
As1 Pt1 Cl1 92.99(6) yes . . 7_666
As1 Pt1 Cl1 92.99(6) yes 7_666 . .
As1 Pt1 Cl1 87.01(6) yes 7_666 . 7_666
Cl1 Pt1 Cl1 180.00(7) yes . . 7_666
Pt1 As1 C1 113.99(16) yes . . .
Pt1 As1 C22 114.26(16) yes . . .
Pt1 As1 C23 109.60(16) yes . . .
C1 As1 C22 106.4(3) yes . . .
C1 As1 C23 102.7(2) yes . . .
C22 As1 C23 109.2(2) yes . . .
F2 K1 F4 46.94(12) yes . . .
F2 K1 O1 97.76(15) yes . . .
F2 K1 O2 128.21(15) yes . . .
F2 K1 O3 125.00(15) yes . . .
F2 K1 O4 97.34(15) yes . . .
F2 K1 O5 71.17(15) yes . . .
F4 K1 O1 80.02(14) yes . . .
F4 K1 O2 81.93(13) yes . . .
F4 K1 O3 97.18(13) yes . . .
F4 K1 O4 119.90(15) yes . . .
F4 K1 O5 118.10(16) yes . . .
O1 K1 O2 59.49(13) yes . . .
O1 K1 O3 117.78(12) yes . . .
O1 K1 O4 160.05(15) yes . . .
O1 K1 O5 111.58(15) yes . . .
O2 K1 O3 58.62(13) yes . . .
O2 K1 O4 118.84(15) yes . . .
O2 K1 O5 157.66(16) yes . . .
O3 K1 O4 62.18(12) yes . . .
O3 K1 O5 123.09(15) yes . . .
O4 K1 O5 61.69(15) yes . . .
F1 P1 F2 177.1(3) yes . . .
F1 P1 F3 92.0(3) yes . . .
F1 P1 F4 89.4(2) yes . . .
F1 P1 F5 91.2(3) yes . . .
F1 P1 F6 90.7(3) yes . . .
F2 P1 F3 90.8(3) yes . . .
F2 P1 F4 87.8(2) yes . . .
F2 P1 F5 88.1(3) yes . . .
F2 P1 F6 89.8(3) yes . . .
F3 P1 F4 178.1(3) yes . . .
F3 P1 F5 90.0(3) yes . . .
F3 P1 F6 92.9(3) yes . . .
F4 P1 F5 88.7(3) yes . . .
F4 P1 F6 88.4(3) yes . . .
F5 P1 F6 176.5(3) yes . . .
K1 F2 P1 102.75(19) yes . . .
K1 F4 P1 106.9(2) yes . . .
K1 O1 C6 107.8(3) yes . . .
K1 O1 C7 100.0(3) yes . . .
C6 O1 C7 118.1(5) yes . . .
K1 O2 C8 120.8(4) yes . . .
K1 O2 C9 126.1(3) yes . . .
C8 O2 C9 112.8(4) yes . . .
K1 O3 C10 113.3(4) yes . . .
K1 O3 C11 112.1(3) yes . . .
C10 O3 C11 111.6(5) yes . . .
K1 O4 C12 111.5(3) yes . . .
K1 O4 C13 110.7(4) yes . . .
C12 O4 C13 113.9(5) yes . . .
K1 O5 C14 117.4(4) yes . . .
K1 O5 C15 126.8(4) yes . . .
C14 O5 C15 114.0(5) yes . . .
C16 O6 C17 121.0(5) yes . . .
As1 C1 C2 122.6(5) yes . . .
As1 C1 C6 118.5(4) yes . . .
C2 C1 C6 118.5(6) yes . . .
C1 C2 C3 120.5(6) yes . . .
C2 C3 C4 119.7(7) yes . . .
C3 C4 C5 121.2(7) yes . . .
C4 C5 C6 118.7(6) yes . . .
O1 C6 C1 115.1(6) yes . . .
O1 C6 C5 123.4(5) yes . . .
C1 C6 C5 121.4(6) yes . . .
O1 C7 C8 107.4(6) yes . . .
O2 C8 C7 108.7(5) yes . . .
O2 C9 C10 108.4(4) yes . . .
O3 C10 C9 110.5(5) yes . . .
O3 C11 C12 109.6(6) yes . . .
O4 C12 C11 108.4(5) yes . . .
O4 C13 C14 108.2(6) yes . . .
O5 C14 C13 110.9(6) yes . . .
O5 C15 C16 114.2(6) yes . . .
O6 C16 C15 110.4(5) yes . . .
O6 C17 C18 125.6(5) yes . . .
O6 C17 C22 114.5(5) yes . . .
C18 C17 C22 120.0(5) yes . . .
C17 C18 C19 120.2(5) yes . . .
C18 C19 C20 120.3(6) yes . . .
C19 C20 C21 119.6(6) yes . . .
C20 C21 C22 121.2(5) yes . . .
As1 C22 C17 121.8(5) yes . . .
As1 C22 C21 119.2(4) yes . . .
C17 C22 C21 118.8(6) yes . . .
As1 C23 C24 125.2(5) yes . . .
As1 C23 C28 116.2(4) yes . . .
C24 C23 C28 118.6(5) yes . . .
C23 C24 C25 119.8(6) yes . . .
C24 C25 C26 120.9(6) yes . . .
C25 C26 C27 120.1(6) yes . . .
C26 C27 C28 120.0(7) yes . . .
C23 C28 C27 120.6(6) yes . . .
Cl2 C29 Cl3 109.8(11) yes . . .
Cl2 C29A Cl3 125(3) yes . . .
C1 C2 H2 119.752 no . . .
C3 C2 H2 119.782 no . . .
C2 C3 H3 120.149 no . . .
C4 C3 H3 120.149 no . . .
C3 C4 H4 119.422 no . . .
C5 C4 H4 119.413 no . . .
C4 C5 H5 120.643 no . . .
C6 C5 H5 120.672 no . . .
O1 C7 H7A 110.243 no . . .
O1 C7 H7B 110.234 no . . .
C8 C7 H7A 110.235 no . . .
C8 C7 H7B 110.236 no . . .
H7A C7 H7B 108.508 no . . .
O2 C8 H8A 109.948 no . . .
O2 C8 H8B 109.942 no . . .
C7 C8 H8A 109.950 no . . .
C7 C8 H8B 109.958 no . . .
H8A C8 H8B 108.330 no . . .
O2 C9 H9A 110.011 no . . .
O2 C9 H9B 110.018 no . . .
C10 C9 H9A 110.008 no . . .
C10 C9 H9B 110.026 no . . .
H9A C9 H9B 108.386 no . . .
O3 C10 H10A 109.552 no . . .
O3 C10 H10B 109.556 no . . .
C9 C10 H10A 109.543 no . . .
C9 C10 H10B 109.542 no . . .
H10A C10 H10B 108.094 no . . .
O3 C11 H11A 109.765 no . . .
O3 C11 H11B 109.753 no . . .
C12 C11 H11A 109.756 no . . .
C12 C11 H11B 109.755 no . . .
H11A C11 H11B 108.218 no . . .
O4 C12 H12A 110.008 no . . .
O4 C12 H12B 110.008 no . . .
C11 C12 H12A 110.007 no . . .
C11 C12 H12B 109.999 no . . .
H12A C12 H12B 108.395 no . . .
O4 C13 H13A 110.051 no . . .
O4 C13 H13B 110.051 no . . .
C14 C13 H13A 110.062 no . . .
C14 C13 H13B 110.070 no . . .
H13A C13 H13B 108.412 no . . .
O5 C14 H14A 109.454 no . . .
O5 C14 H14B 109.471 no . . .
C13 C14 H14A 109.450 no . . .
C13 C14 H14B 109.469 no . . .
H14A C14 H14B 108.040 no . . .
O5 C15 H15A 108.700 no . . .
O5 C15 H15B 108.700 no . . .
C16 C15 H15A 108.713 no . . .
C16 C15 H15B 108.704 no . . .
H15A C15 H15B 107.624 no . . .
O6 C16 H16A 109.573 no . . .
O6 C16 H16B 109.555 no . . .
C15 C16 H16A 109.567 no . . .
C15 C16 H16B 109.543 no . . .
H16A C16 H16B 108.116 no . . .
C17 C18 H18 119.929 no . . .
C19 C18 H18 119.920 no . . .
C18 C19 H19 119.856 no . . .
C20 C19 H19 119.849 no . . .
C19 C20 H20 120.175 no . . .
C21 C20 H20 120.182 no . . .
C20 C21 H21 119.405 no . . .
C22 C21 H21 119.416 no . . .
C23 C24 H24 120.093 no . . .
C25 C24 H24 120.086 no . . .
C24 C25 H25 119.569 no . . .
C26 C25 H25 119.554 no . . .
C25 C26 H26 119.940 no . . .
C27 C26 H26 119.936 no . . .
C26 C27 H27 120.000 no . . .
C28 C27 H27 120.000 no . . .
C23 C28 H28 119.708 no . . .
C27 C28 H28 119.712 no . . .
Cl2 C29 H29A 109.697 no . . .
Cl2 C29 H29B 109.708 no . . .
H29A C29 H29B 108.196 no . . .
H29A C29 Cl3 109.685 no . . .
H29B C29 Cl3 109.706 no . . .
Cl2 C29A H29C 105.951 no . . .
Cl2 C29A H29D 105.952 no . . .
Cl3 C29A H29C 105.962 no . . .
Cl3 C29A H29D 105.953 no . . .
H29C C29A H29D 106.250 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pt1 As1 C1 -178.13(5) no . . . .
Cl1 Pt1 As1 C22 59.18(5) no . . . .
Cl1 Pt1 As1 C23 -63.74(5) no . . . .
Cl1 Pt1 As1 C1 1.87(5) no 7_666 . . .
Cl1 Pt1 As1 C22 -120.82(5) no 7_666 . . .
Cl1 Pt1 As1 C23 116.26(5) no 7_666 . . .
Cl1 Pt1 As1 C1 -1.87(5) no . . 7_666 7_666
Cl1 Pt1 As1 C22 120.82(5) no . . 7_666 7_666
Cl1 Pt1 As1 C23 -116.26(5) no . . 7_666 7_666
Cl1 Pt1 As1 C1 178.13(5) no 7_666 . 7_666 7_666
Cl1 Pt1 As1 C22 -59.18(5) no 7_666 . 7_666 7_666
Cl1 Pt1 As1 C23 63.74(5) no 7_666 . 7_666 7_666
Pt1 As1 C1 C2 102.8(3) no . . . .
Pt1 As1 C1 C6 -69.8(4) no . . . .
Pt1 As1 C22 C17 173.8(3) no . . . .
Pt1 As1 C22 C21 -0.7(5) no . . . .
Pt1 As1 C23 C24 142.6(4) no . . . .
Pt1 As1 C23 C28 -38.4(4) no . . . .
C1 As1 C22 C17 47.0(5) no . . . .
C1 As1 C22 C21 -127.4(4) no . . . .
C22 As1 C1 C2 -130.3(4) no . . . .
C22 As1 C1 C6 57.1(4) no . . . .
C1 As1 C23 C24 -95.9(5) no . . . .
C1 As1 C23 C28 83.1(4) no . . . .
C23 As1 C1 C2 -15.6(4) no . . . .
C23 As1 C1 C6 171.8(4) no . . . .
C22 As1 C23 C24 16.7(5) no . . . .
C22 As1 C23 C28 -164.2(4) no . . . .
C23 As1 C22 C17 -63.1(5) no . . . .
C23 As1 C22 C21 122.4(4) no . . . .
F2 K1 F4 P1 26.39(18) no . . . .
F4 K1 F2 P1 -26.10(18) no . . . .
F2 K1 O1 C6 -37.7(3) no . . . .
F2 K1 O1 C7 86.3(2) no . . . .
O1 K1 F2 P1 -94.6(2) no . . . .
F2 K1 O2 C8 -57.4(3) no . . . .
F2 K1 O2 C9 115.9(3) no . . . .
O2 K1 F2 P1 -37.6(3) no . . . .
F2 K1 O3 C10 -147.3(2) no . . . .
F2 K1 O3 C11 85.3(3) no . . . .
O3 K1 F2 P1 37.4(3) no . . . .
F2 K1 O4 C12 -98.0(3) no . . . .
F2 K1 O4 C13 30.0(3) no . . . .
O4 K1 F2 P1 98.5(2) no . . . .
F2 K1 O5 C14 -105.8(3) no . . . .
F2 K1 O5 C15 90.6(4) no . . . .
O5 K1 F2 P1 155.2(3) no . . . .
F4 K1 O1 C6 -81.3(2) no . . . .
F4 K1 O1 C7 42.6(2) no . . . .
O1 K1 F4 P1 137.0(2) no . . . .
F4 K1 O2 C8 -65.9(3) no . . . .
F4 K1 O2 C9 107.4(3) no . . . .
O2 K1 F4 P1 -162.7(2) no . . . .
F4 K1 O3 C10 -106.0(2) no . . . .
F4 K1 O3 C11 126.6(2) no . . . .
O3 K1 F4 P1 -105.9(2) no . . . .
F4 K1 O4 C12 -54.0(3) no . . . .
F4 K1 O4 C13 74.0(3) no . . . .
O4 K1 F4 P1 -44.0(3) no . . . .
F4 K1 O5 C14 -106.9(3) no . . . .
F4 K1 O5 C15 89.5(4) no . . . .
O5 K1 F4 P1 27.8(3) no . . . .
O1 K1 O2 C8 17.2(2) no . . . .
O1 K1 O2 C9 -169.5(4) no . . . .
O2 K1 O1 C6 -167.8(3) no . . . .
O2 K1 O1 C7 -43.8(2) no . . . .
O1 K1 O3 C10 -23.5(3) no . . . .
O1 K1 O3 C11 -151.0(2) no . . . .
O3 K1 O1 C6 -174.3(2) no . . . .
O3 K1 O1 C7 -50.3(3) no . . . .
O1 K1 O5 C14 163.1(3) no . . . .
O1 K1 O5 C15 -0.5(4) no . . . .
O5 K1 O1 C6 35.1(3) no . . . .
O5 K1 O1 C7 159.0(2) no . . . .
O2 K1 O3 C10 -30.1(2) no . . . .
O2 K1 O3 C11 -157.5(3) no . . . .
O3 K1 O2 C8 -169.5(3) no . . . .
O3 K1 O2 C9 3.9(3) no . . . .
O2 K1 O4 C12 43.6(3) no . . . .
O2 K1 O4 C13 171.6(2) no . . . .
O4 K1 O2 C8 174.3(2) no . . . .
O4 K1 O2 C9 -12.4(4) no . . . .
O2 K1 O5 C14 101.4(5) no . . . .
O2 K1 O5 C15 -62.2(7) no . . . .
O5 K1 O2 C8 89.1(5) no . . . .
O5 K1 O2 C9 -97.6(5) no . . . .
O3 K1 O4 C12 27.9(2) no . . . .
O3 K1 O4 C13 155.9(3) no . . . .
O4 K1 O3 C10 133.9(3) no . . . .
O4 K1 O3 C11 6.4(2) no . . . .
O3 K1 O5 C14 14.2(4) no . . . .
O3 K1 O5 C15 -149.4(3) no . . . .
O5 K1 O3 C10 123.5(2) no . . . .
O5 K1 O3 C11 -3.9(3) no . . . .
O4 K1 O5 C14 3.8(3) no . . . .
O4 K1 O5 C15 -159.7(4) no . . . .
O5 K1 O4 C12 -161.9(3) no . . . .
O5 K1 O4 C13 -33.9(2) no . . . .
F1 P1 F4 K1 145.3(3) no . . . .
F3 P1 F2 K1 -148.2(3) no . . . .
F2 P1 F4 K1 -35.4(2) no . . . .
F4 P1 F2 K1 33.1(2) no . . . .
F5 P1 F2 K1 121.8(3) no . . . .
F6 P1 F2 K1 -55.3(2) no . . . .
F5 P1 F4 K1 -123.5(3) no . . . .
F6 P1 F4 K1 54.5(2) no . . . .
K1 O1 C6 C1 -108.4(4) no . . . .
K1 O1 C6 C5 68.1(5) no . . . .
K1 O1 C7 C8 71.6(4) no . . . .
C6 O1 C7 C8 -171.9(4) no . . . .
C7 O1 C6 C1 139.4(5) no . . . .
C7 O1 C6 C5 -44.2(7) no . . . .
K1 O2 C8 C7 12.2(6) no . . . .
K1 O2 C9 C10 20.6(6) no . . . .
C8 O2 C9 C10 -165.7(5) no . . . .
C9 O2 C8 C7 -161.9(4) no . . . .
K1 O3 C10 C9 54.0(5) no . . . .
K1 O3 C11 C12 -38.3(5) no . . . .
C10 O3 C11 C12 -166.7(4) no . . . .
C11 O3 C10 C9 -178.3(4) no . . . .
K1 O4 C12 C11 -60.8(5) no . . . .
K1 O4 C13 C14 61.1(6) no . . . .
C12 O4 C13 C14 -172.2(5) no . . . .
C13 O4 C12 C11 173.0(5) no . . . .
K1 O5 C14 C13 24.7(7) no . . . .
K1 O5 C15 C16 75.3(7) no . . . .
C14 O5 C15 C16 -88.8(7) no . . . .
C15 O5 C14 C13 -169.7(5) no . . . .
C16 O6 C17 C18 -5.2(9) no . . . .
C16 O6 C17 C22 175.6(5) no . . . .
C17 O6 C16 C15 97.5(6) no . . . .
As1 C1 C2 C3 -172.4(3) no . . . .
As1 C1 C6 O1 -9.1(6) no . . . .
As1 C1 C6 C5 174.4(3) no . . . .
C2 C1 C6 O1 178.0(4) no . . . .
C2 C1 C6 C5 1.5(8) no . . . .
C6 C1 C2 C3 0.2(8) no . . . .
C1 C2 C3 C4 -1.2(9) no . . . .
C2 C3 C4 C5 0.5(10) no . . . .
C3 C4 C5 C6 1.2(9) no . . . .
C4 C5 C6 O1 -178.4(5) no . . . .
C4 C5 C6 C1 -2.2(8) no . . . .
O1 C7 C8 O2 -59.8(6) no . . . .
O2 C9 C10 O3 -47.9(6) no . . . .
O3 C11 C12 O4 67.3(6) no . . . .
O4 C13 C14 O5 -56.9(8) no . . . .
O5 C15 C16 O6 -71.9(8) no . . . .
O6 C17 C18 C19 -178.8(5) no . . . .
O6 C17 C22 As1 3.3(8) no . . . .
O6 C17 C22 C21 177.8(5) no . . . .
C18 C17 C22 As1 -176.0(5) no . . . .
C18 C17 C22 C21 -1.5(9) no . . . .
C22 C17 C18 C19 0.4(9) no . . . .
C17 C18 C19 C20 0.7(9) no . . . .
C18 C19 C20 C21 -0.8(9) no . . . .
C19 C20 C21 C22 -0.4(9) no . . . .
C20 C21 C22 As1 176.1(5) no . . . .
C20 C21 C22 C17 1.5(9) no . . . .
As1 C23 C24 C25 177.2(4) no . . . .
As1 C23 C28 C27 -177.1(4) no . . . .
C24 C23 C28 C27 2.0(9) no . . . .
C28 C23 C24 C25 -1.8(9) no . . . .
C23 C24 C25 C26 0.7(10) no . . . .
C24 C25 C26 C27 0.4(10) no . . . .
C25 C26 C27 C28 -0.2(11) no . . . .
C26 C27 C28 C23 -1.0(11) no . . . .
C29 Cl2 C29A Cl3 36(3) no . . . .
C29A Cl2 C29 Cl3 -25.4(19) no . . . .
Cl2 C29 Cl3 C29A 28.7(7) no . . . .
C29 Cl3 C29A Cl2 -33(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pt1 C23 3.551(5) no . 7_666
As1 O1 2.944(5) no . .
As1 O6 3.044(4) no . .
K1 F6 3.219(6) no . .
K1 C17 3.435(7) no . .
K1 C18 3.364(7) no . .
Cl1 O1 3.488(5) no . 7_666
Cl1 C1 3.358(5) no . 7_666
Cl1 C6 3.379(6) no . 7_666
Cl1 C7 3.499(7) no . 7_666
Cl1 C21 3.438(6) no . .
F2 C5 3.554(8) no . .
F4 C5 3.560(8) no . .
F4 C7 3.258(8) no . .
F5 C5 3.571(9) no . .
O1 C17 3.529(8) no . .
O1 C21 3.450(8) no . .
O1 C22 3.004(8) no . .
O5 O6 3.008(7) no . .
O5 C17 3.359(8) no . .
O5 C18 3.259(8) no . .
O6 C1 3.058(8) no . .
O6 C23 3.362(8) no . .
O6 C24 3.084(9) no . .
C1 C4 2.768(10) no . .
C1 C7 3.564(8) no . .
C1 C17 3.510(9) no . .
C2 C5 2.773(9) no . .
C2 C23 3.217(9) no . .
C2 C28 3.524(10) no . .
C3 C6 2.756(9) no . .
C5 C7 2.984(9) no . .
C6 C22 3.516(10) no . .
C14 C16 3.189(11) no . .
C15 C17 3.312(9) no . .
C16 C18 2.928(9) no . .
C17 C20 2.789(9) no . .
C17 C24 3.578(9) no . .
C18 C21 2.779(8) no . .
C19 C22 2.792(9) no . .
C22 C24 3.463(9) no . .
C23 C26 2.796(9) no . .
C24 C27 2.782(10) no . .
C25 C28 2.766(9) no . .
F1 C9 3.387(8) no . 7_656
F1 C10 3.510(7) no . 7_656
F1 C25 3.408(8) no . 4_565
F1 C29 3.06(2) no . 7_656
F2 C14 3.531(9) no . 2_655
F3 C13 3.345(8) no . 2_655
F3 C14 3.425(9) no . 2_655
F3 C29 3.35(2) no . 7_656
F3 C29A 3.45(5) no . 5_445
F4 C9 3.233(8) no . 7_656
F4 C10 3.319(7) no . 7_656
F5 C3 3.260(10) no . 3_666
F5 C4 3.322(10) no . 3_666
F6 C9 3.444(7) no . 7_656
F6 C29 3.57(2) no . 7_656
O3 C9 3.496(8) no . 7_656
C3 F5 3.260(10) no . 3_666
C4 F5 3.322(10) no . 3_666
C4 C14 3.554(11) no . 4_565
C9 F1 3.387(8) no . 7_656
C9 F4 3.233(8) no . 7_656
C9 F6 3.444(7) no . 7_656
C9 O3 3.496(8) no . 7_656
C10 F1 3.510(7) no . 7_656
C10 F4 3.319(7) no . 7_656
C11 C20 3.547(10) no . 6_645
C11 C21 3.428(9) no . 6_645
C12 C20 3.560(10) no . 6_645
C13 F3 3.345(8) no . 2_655
C14 F2 3.531(9) no . 2_655
C14 F3 3.425(9) no . 2_655
C14 C4 3.554(11) no . 4_564
C20 C11 3.547(10) no . 6_655
C20 C12 3.560(10) no . 6_655
C21 C11 3.428(9) no . 6_655
C25 F1 3.408(8) no . 4_564
C29 F1 3.06(2) no . 7_656
C29 F3 3.35(2) no . 7_656
C29 F6 3.57(2) no . 7_656
C29A F3 3.45(5) no . 5_555
Pt1 H21 3.1198 no . .
Pt1 H21 3.1198 no . 7_666
Pt1 H28 3.1582 no . .
Pt1 H28 3.1582 no . 7_666
As1 H2 3.0204 no . .
As1 H21 2.9167 no . .
As1 H24 3.0739 no . .
As1 H28 2.8710 no . .
K1 H7A 3.2359 no . .
K1 H12B 3.4941 no . .
K1 H13A 3.4740 no . .
K1 H18 3.5477 no . .
Cl1 H7B 2.7600 no . 7_666
Cl1 H21 2.8090 no . .
P1 H5 3.5386 no . .
F2 H5 3.1107 no . .
F2 H13A 3.3580 no . .
F2 H15A 3.5722 no . .
F4 H5 2.7980 no . .
F4 H7A 2.3926 no . .
F5 H5 2.7750 no . .
F6 H12B 2.9018 no . .
F6 H13A 3.0868 no . .
O1 H5 2.6544 no . .
O1 H8A 2.5653 no . .
O1 H8B 3.2115 no . .
O2 H7A 2.5831 no . .
O2 H7B 3.2169 no . .
O2 H10A 2.6821 no . .
O2 H10B 3.2258 no . .
O3 H9A 2.7016 no . .
O3 H9B 3.2272 no . .
O3 H12A 3.2182 no . .
O3 H12B 2.5408 no . .
O4 H11A 3.1988 no . .
O4 H11B 2.5146 no . .
O4 H14A 2.6019 no . .
O4 H14B 3.2140 no . .
O4 H18 3.1971 no . .
O5 H13A 2.6447 no . .
O5 H13B 3.2356 no . .
O5 H16A 2.5866 no . .
O5 H16B 3.2430 no . .
O5 H18 2.8152 no . .
O6 H15A 2.5336 no . .
O6 H15B 3.2324 no . .
O6 H18 2.6618 no . .
O6 H24 2.4667 no . .
C1 H3 3.2473 no . .
C1 H5 3.2531 no . .
C1 H28 3.5987 no . .
C2 H4 3.2186 no . .
C2 H28 3.5100 no . .
C3 H5 3.2393 no . .
C4 H2 3.2207 no . .
C5 H3 3.2367 no . .
C5 H7A 2.8419 no . .
C5 H7B 3.0926 no . .
C6 H2 3.2312 no . .
C6 H4 3.2160 no . .
C6 H7A 2.7265 no . .
C6 H7B 2.6240 no . .
C7 H5 2.7979 no . .
C8 H9A 2.7132 no . .
C8 H9B 2.5173 no . .
C8 H27 3.5738 no . 7_666
C8 H28 3.4225 no . 7_666
C9 H8A 2.7357 no . .
C9 H8B 2.4853 no . .
C10 H11A 2.6566 no . .
C10 H11B 2.4695 no . .
C10 H19 3.5986 no . .
C10 H20 3.4093 no . .
C11 H10A 2.5659 no . .
C11 H10B 2.5420 no . .
C12 H13A 2.6556 no . .
C12 H13B 2.5491 no . .
C13 H12A 2.5523 no . .
C13 H12B 2.6486 no . .
C14 H15A 3.1284 no . .
C14 H15B 2.3986 no . .
C14 H16A 2.9397 no . .
C14 H18 2.9911 no . .
C15 H14A 2.6402 no . .
C15 H14B 2.4995 no . .
C15 H18 3.2305 no . .
C16 H14A 3.0012 no . .
C16 H14B 3.4901 no . .
C16 H18 2.6442 no . .
C16 H24 3.2171 no . .
C17 H15A 3.5637 no . .
C17 H16A 2.5296 no . .
C17 H16B 3.1744 no . .
C17 H19 3.2418 no . .
C17 H21 3.2581 no . .
C17 H24 2.8796 no . .
C18 H14A 3.2669 no . .
C18 H16A 2.5572 no . .
C18 H20 3.2535 no . .
C19 H10A 2.8888 no . .
C19 H11B 3.3673 no . .
C19 H21 3.2367 no . .
C20 H10A 2.7776 no . .
C20 H18 3.2500 no . .
C21 H8A 3.2334 no . .
C21 H19 3.2406 no . .
C22 H18 3.2700 no . .
C22 H20 3.2513 no . .
C22 H24 3.0299 no . .
C23 H2 2.7228 no . .
C23 H25 3.2554 no . .
C23 H27 3.2659 no . .
C24 H2 3.4376 no . .
C24 H26 3.2456 no . .
C24 H28 3.2513 no . .
C25 H27 3.2241 no . .
C26 H24 3.2427 no . .
C26 H28 3.2375 no . .
C27 H8A 3.4131 no . 7_666
C27 H8B 3.4557 no . 7_666
C27 H25 3.2231 no . .
C28 H2 2.8549 no . .
C28 H8A 3.1065 no . 7_666
C28 H24 3.2546 no . .
C28 H26 3.2401 no . .
H2 H3 2.3078 no . .
H2 H28 2.9707 no . .
H3 H4 2.2999 no . .
H4 H5 2.3102 no . .
H5 H7A 2.3666 no . .
H5 H7B 2.9808 no . .
H7A H8A 2.8278 no . .
H7A H8B 2.3473 no . .
H7B H8A 2.3443 no . .
H7B H8B 2.3451 no . .
H8A H9A 3.2301 no . .
H8A H9B 2.5291 no . .
H8A H21 2.8967 no . .
H8A H27 3.1562 no . 7_666
H8A H28 2.5616 no . 7_666
H8B H9A 2.4723 no . .
H8B H9B 2.5467 no . .
H8B H27 3.0646 no . 7_666
H8B H28 3.5074 no . 7_666
H9A H10A 2.8153 no . .
H9A H10B 2.2796 no . .
H9B H10A 2.2753 no . .
H9B H10B 2.4003 no . .
H9B H20 3.3476 no . .
H9B H27 3.5057 no . 7_666
H10A H11A 3.0053 no . .
H10A H11B 2.3005 no . .
H10A H19 2.7370 no . .
H10A H20 2.5310 no . .
H10B H11A 2.4770 no . .
H10B H11B 2.6807 no . .
H11A H12A 2.2936 no . .
H11A H12B 2.3781 no . .
H11B H12A 2.3753 no . .
H11B H12B 2.8186 no . .
H11B H19 2.7948 no . .
H12A H13A 2.9128 no . .
H12A H13B 2.3337 no . .
H12B H13A 2.5550 no . .
H12B H13B 2.8969 no . .
H13A H14A 2.8324 no . .
H13A H14B 2.3379 no . .
H13B H14A 2.3318 no . .
H13B H14B 2.3612 no . .
H14A H15A 3.5433 no . .
H14A H15B 2.6915 no . .
H14A H16A 2.4719 no . .
H14A H18 2.4140 no . .
H14B H15A 3.2278 no . .
H14B H15B 2.1560 no . .
H14B H16A 3.3119 no . .
H15A H16A 2.8086 no . .
H15A H16B 2.3851 no . .
H15B H16A 2.3942 no . .
H15B H16B 2.2493 no . .
H16A H18 2.0551 no . .
H16A H24 3.4716 no . .
H16B H18 3.4963 no . .
H16B H24 3.0507 no . .
H18 H19 2.3256 no . .
H19 H20 2.3143 no . .
H20 H21 2.3175 no . .
H21 H28 3.3822 no . 7_666
H24 H25 2.3220 no . .
H25 H26 2.2942 no . .
H26 H27 2.3115 no . .
H27 H28 2.3159 no . .
K1 H9A 3.5618 no . 7_656
Cl1 H11B 3.0580 no . 6_655
Cl1 H12A 3.4632 no . 6_655
Cl1 H19 3.1582 no . 6_655
P1 H9B 3.5563 no . 7_656
P1 H14B 3.3457 no . 2_655
P1 H29A 3.3960 no . 7_656
P1 H29B 3.5130 no . 7_656
F1 H9A 3.5176 no . 7_656
F1 H9B 2.7510 no . 7_656
F1 H10A 3.5867 no . 7_656
F1 H10B 3.0201 no . 7_656
F1 H25 2.5306 no . 4_565
F1 H29A 2.7742 no . 7_656
F1 H29B 2.5940 no . 7_656
F2 H14B 2.6247 no . 2_655
F2 H15B 3.1532 no . 2_655
F3 H13A 3.1190 no . 2_655
F3 H13B 3.0406 no . 2_655
F3 H14B 2.6964 no . 2_655
F3 H29A 2.9955 no . 7_656
F3 H29B 2.8359 no . 7_656
F3 H29C 2.9878 no . 5_445
F3 H29D 2.9735 no . 5_445
F4 H9A 2.7880 no . 7_656
F4 H9B 3.1696 no . 7_656
F4 H10B 2.5974 no . 7_656
F5 H3 2.6372 no . 3_666
F5 H4 2.7563 no . 3_666
F5 H14B 2.9377 no . 2_655
F5 H16A 3.2955 no . 4_565
F5 H16B 3.0126 no . 4_565
F6 H9A 3.0793 no . 7_656
F6 H9B 2.9130 no . 7_656
F6 H27 3.2174 no . 1_545
F6 H29A 2.7410 no . 7_656
F6 H29B 3.5668 no . 7_656
O2 H9A 2.9876 no . 7_656
O3 H8B 2.9058 no . 7_656
O3 H9A 2.6405 no . 7_656
C2 H29C 3.1210 no . 7_666
C3 H14A 3.5619 no . 4_565
C3 H15B 3.4940 no . 2_655
C3 H16B 2.9815 no . 2_655
C3 H29C 2.9544 no . 7_666
C4 H4 3.4071 no . 3_666
C4 H14A 2.8836 no . 4_565
C4 H14B 3.3163 no . 4_565
C4 H15B 3.0479 no . 2_655
C4 H16B 3.2475 no . 2_655
C5 H14A 3.0288 no . 4_565
C5 H15B 3.5656 no . 2_655
C5 H16A 3.2673 no . 4_565
C7 H18 3.3155 no . 4_565
C7 H19 3.5654 no . 4_565
C8 H11A 3.5165 no . 7_656
C9 H9A 2.9610 no . 7_656
C10 H9A 3.2552 no . 7_656
C10 H24 3.3799 no . 6_645
C11 H8B 3.1247 no . 7_656
C12 H8B 3.5302 no . 7_656
C12 H20 3.4898 no . 6_645
C12 H26 3.4404 no . 1_545
C14 H4 3.3600 no . 4_564
C15 H15A 2.9869 no . 2_655
C15 H15B 3.5335 no . 2_655
C16 H3 3.4695 no . 2_655
C16 H4 3.5391 no . 2_655
C16 H5 3.5249 no . 4_564
C17 H11A 3.2814 no . 6_655
C18 H7A 3.5033 no . 4_564
C18 H7B 2.9846 no . 4_564
C18 H11A 3.2145 no . 6_655
C19 H7B 3.0336 no . 4_564
C19 H11A 3.0127 no . 6_655
C20 H11A 2.8920 no . 6_655
C20 H12A 2.8907 no . 6_655
C21 H11A 2.9616 no . 6_655
C21 H11B 3.2645 no . 6_655
C21 H12A 2.9727 no . 6_655
C22 H11A 3.1491 no . 6_655
C22 H11B 3.3264 no . 6_655
C24 H10A 3.2018 no . 6_655
C24 H10B 3.4361 no . 6_655
C24 H11B 3.5020 no . 6_655
C25 H10A 3.2280 no . 6_655
C25 H20 2.9911 no . 6_655
C26 H12A 3.5340 no . 1_565
C26 H12B 3.3873 no . 1_565
C26 H20 2.9958 no . 6_655
C27 H12B 3.2830 no . 1_565
C27 H29A 3.0936 no . 7_666
H2 Cl2 3.2439 no . 7_666
H2 C29A 3.4184 no . 7_666
H2 H29C 2.9655 no . 7_666
H3 F5 2.6372 no . 3_666
H3 C16 3.4695 no . 2_655
H3 H16B 2.5336 no . 2_655
H3 Cl2 3.3934 no . 7_666
H3 C29A 3.4276 no . 7_666
H3 H29C 2.6533 no . 7_666
H4 F5 2.7563 no . 3_666
H4 C4 3.4071 no . 3_666
H4 C14 3.3600 no . 4_565
H4 C16 3.5391 no . 2_655
H4 H4 2.5764 no . 3_666
H4 H5 3.5033 no . 3_666
H4 H14A 2.8621 no . 4_565
H4 H14B 2.9398 no . 4_565
H4 H15B 2.8994 no . 2_655
H4 H15B 3.4199 no . 4_565
H4 H16A 3.4865 no . 2_655
H4 H16A 3.4755 no . 4_565
H4 H16B 3.0202 no . 2_655
H5 C16 3.5249 no . 4_565
H5 H4 3.5033 no . 3_666
H5 H14A 3.1239 no . 4_565
H5 H16A 2.6387 no . 4_565
H5 H18 3.3604 no . 4_565
H7A C18 3.5033 no . 4_565
H7A H10B 2.9685 no . 7_656
H7A H11A 3.3972 no . 7_656
H7A H16A 3.4495 no . 4_565
H7A H18 3.1592 no . 4_565
H7B C18 2.9846 no . 4_565
H7B C19 3.0336 no . 4_565
H7B H18 2.6005 no . 4_565
H7B H19 2.6854 no . 4_565
H8B O3 2.9058 no . 7_656
H8B C11 3.1247 no . 7_656
H8B C12 3.5302 no . 7_656
H8B H10B 3.3870 no . 7_656
H8B H11A 2.6786 no . 7_656
H8B H12B 2.9985 no . 7_656
H9A K1 3.5618 no . 7_656
H9A F1 3.5176 no . 7_656
H9A F4 2.7880 no . 7_656
H9A F6 3.0793 no . 7_656
H9A O2 2.9876 no . 7_656
H9A O3 2.6405 no . 7_656
H9A C9 2.9610 no . 7_656
H9A C10 3.2552 no . 7_656
H9A H9A 2.4480 no . 7_656
H9A H10B 3.5700 no . 7_656
H9A H12B 3.5818 no . 7_656
H9B P1 3.5563 no . 7_656
H9B F1 2.7510 no . 7_656
H9B F4 3.1696 no . 7_656
H9B F6 2.9130 no . 7_656
H9B H29A 3.3332 no . .
H10A F1 3.5867 no . 7_656
H10A C24 3.2018 no . 6_645
H10A C25 3.2280 no . 6_645
H10A H24 3.0190 no . 6_645
H10A H25 3.0700 no . 6_645
H10B F1 3.0201 no . 7_656
H10B F4 2.5974 no . 7_656
H10B C24 3.4361 no . 6_645
H10B H7A 2.9685 no . 7_656
H10B H8B 3.3870 no . 7_656
H10B H9A 3.5700 no . 7_656
H10B H24 2.8452 no . 6_645
H10B H25 3.3851 no . 6_645
H11A C8 3.5165 no . 7_656
H11A C17 3.2814 no . 6_645
H11A C18 3.2145 no . 6_645
H11A C19 3.0127 no . 6_645
H11A C20 2.8920 no . 6_645
H11A C21 2.9616 no . 6_645
H11A C22 3.1491 no . 6_645
H11A H7A 3.3972 no . 7_656
H11A H8B 2.6786 no . 7_656
H11A H19 3.4905 no . 6_645
H11A H20 3.3242 no . 6_645
H11A H21 3.4282 no . 6_645
H11A H24 3.5027 no . 6_645
H11B Cl1 3.0580 no . 6_645
H11B C21 3.2645 no . 6_645
H11B C22 3.3264 no . 6_645
H11B C24 3.5020 no . 6_645
H11B H21 3.3915 no . 6_645
H11B H24 3.2086 no . 6_645
H12A Cl1 3.4632 no . 6_645
H12A C20 2.8907 no . 6_645
H12A C21 2.9727 no . 6_645
H12A C26 3.5340 no . 1_545
H12A H20 2.7129 no . 6_645
H12A H21 2.8551 no . 6_645
H12A H26 2.9950 no . 1_545
H12A Cl3 3.4573 no . 6_645
H12B C26 3.3873 no . 1_545
H12B C27 3.2830 no . 1_545
H12B H8B 2.9985 no . 7_656
H12B H9A 3.5818 no . 7_656
H12B H26 2.9776 no . 1_545
H12B H27 2.7744 no . 1_545
H13A F3 3.1190 no . 2_655
H13B F3 3.0406 no . 2_655
H13B H26 3.5857 no . 1_545
H13B Cl3 3.3440 no . 6_645
H13B C29A 3.2868 no . 6_645
H13B H29C 2.6830 no . 6_645
H13B H29D 3.2751 no . 6_645
H14A C3 3.5619 no . 4_564
H14A C4 2.8836 no . 4_564
H14A C5 3.0288 no . 4_564
H14A H4 2.8621 no . 4_564
H14A H5 3.1239 no . 4_564
H14B P1 3.3457 no . 2_655
H14B F2 2.6247 no . 2_655
H14B F3 2.6964 no . 2_655
H14B F5 2.9377 no . 2_655
H14B C4 3.3163 no . 4_564
H14B H4 2.9398 no . 4_564
H15A C15 2.9869 no . 2_655
H15A H15A 2.3795 no . 2_655
H15A H15B 2.7127 no . 2_655
H15B F2 3.1532 no . 2_655
H15B C3 3.4940 no . 2_655
H15B C4 3.0479 no . 2_655
H15B C5 3.5656 no . 2_655
H15B C15 3.5335 no . 2_655
H15B H4 2.8994 no . 2_655
H15B H4 3.4199 no . 4_564
H15B H15A 2.7127 no . 2_655
H16A F5 3.2955 no . 4_564
H16A C5 3.2673 no . 4_564
H16A H4 3.4865 no . 2_655
H16A H4 3.4755 no . 4_564
H16A H5 2.6387 no . 4_564
H16A H7A 3.4495 no . 4_564
H16B F5 3.0126 no . 4_564
H16B C3 2.9815 no . 2_655
H16B C4 3.2475 no . 2_655
H16B H3 2.5336 no . 2_655
H16B H4 3.0202 no . 2_655
H18 C7 3.3155 no . 4_564
H18 H5 3.3604 no . 4_564
H18 H7A 3.1592 no . 4_564
H18 H7B 2.6005 no . 4_564
H19 Cl1 3.1582 no . 6_645
H19 C7 3.5654 no . 4_564
H19 H7B 2.6854 no . 4_564
H19 H11A 3.4905 no . 6_655
H20 C12 3.4898 no . 6_655
H20 C25 2.9911 no . 6_645
H20 C26 2.9958 no . 6_645
H20 H11A 3.3242 no . 6_655
H20 H12A 2.7129 no . 6_655
H20 H25 2.9981 no . 6_645
H20 H26 3.0120 no . 6_645
H20 Cl3 3.1837 no . .
H21 H11A 3.4282 no . 6_655
H21 H11B 3.3915 no . 6_655
H21 H12A 2.8551 no . 6_655
H21 Cl3 3.2518 no . .
H24 C10 3.3799 no . 6_655
H24 H10A 3.0190 no . 6_655
H24 H10B 2.8452 no . 6_655
H24 H11A 3.5027 no . 6_655
H24 H11B 3.2086 no . 6_655
H25 F1 2.5306 no . 4_564
H25 H10A 3.0700 no . 6_655
H25 H10B 3.3851 no . 6_655
H25 H20 2.9981 no . 6_655
H25 Cl2 3.3923 no . 8_464
H25 H29B 3.2680 no . 6_655
H25 Cl3 3.4776 no . 6_655
H26 C12 3.4404 no . 1_565
H26 H12A 2.9950 no . 1_565
H26 H12B 2.9776 no . 1_565
H26 H13B 3.5857 no . 1_565
H26 H20 3.0120 no . 6_655
H26 Cl2 3.4933 no . 8_464
H26 Cl3 3.4315 no . 6_655
H26 H29D 3.4346 no . 6_655
H27 F6 3.2174 no . 1_565
H27 H12B 2.7744 no . 1_565
H27 C29 3.2204 no . 7_666
H27 H29A 2.4294 no . 7_666
H28 H29A 3.4442 no . 7_666
H28 Cl3 3.1485 no . 7_666
Cl2 H2 3.2439 no . 7_666
Cl2 H3 3.3934 no . 7_666
Cl2 H25 3.3923 no . 8_565
Cl2 H26 3.4933 no . 8_565
Cl2 H29B 2.9104 no . 3_766
Cl2 H29D 2.9329 no . 3_766
C29 H27 3.2204 no . 7_666
C29 H29B 3.2467 no . 3_766
H29A P1 3.3960 no . 7_656
H29A F1 2.7742 no . 7_656
H29A F3 2.9955 no . 7_656
H29A F6 2.7410 no . 7_656
H29A C27 3.0936 no . 7_666
H29A H9B 3.3332 no . .
H29A H27 2.4294 no . 7_666
H29A H28 3.4442 no . 7_666
H29B P1 3.5130 no . 7_656
H29B F1 2.5940 no . 7_656
H29B F3 2.8359 no . 7_656
H29B F6 3.5668 no . 7_656
H29B H25 3.2680 no . 6_645
H29B Cl2 2.9104 no . 3_766
H29B C29 3.2467 no . 3_766
H29B H29B 2.7875 no . 3_766
Cl3 H12A 3.4573 no . 6_655
Cl3 H13B 3.3440 no . 6_655
Cl3 H20 3.1837 no . .
Cl3 H21 3.2518 no . .
Cl3 H25 3.4776 no . 6_645
Cl3 H26 3.4315 no . 6_645
Cl3 H28 3.1485 no . 7_666
C29A H2 3.4184 no . 7_666
C29A H3 3.4276 no . 7_666
C29A H13B 3.2868 no . 6_655
C29A H29D 3.3109 no . 3_766
H29C F3 2.9878 no . 5_555
H29C C2 3.1210 no . 7_666
H29C C3 2.9544 no . 7_666
H29C H2 2.9655 no . 7_666
H29C H3 2.6533 no . 7_666
H29C H13B 2.6830 no . 6_655
H29D F3 2.9735 no . 5_555
H29D H13B 3.2751 no . 6_655
H29D H26 3.4346 no . 6_645
H29D Cl2 2.9329 no . 3_766
H29D C29A 3.3109 no . 3_766
H29D H29D 2.7735 no . 3_766

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_[PtBr2(1)2]
_database_code_depnum_ccdc_archive 'CCDC 2063096'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_weight         1435.83
_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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      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                   9.4839(7)
_cell_length_b                   11.2922(7)
_cell_length_c                   13.6685(10)
_cell_angle_alpha                92.689(5)
_cell_angle_beta                 96.897(6)
_cell_angle_gamma                108.594(6)
_cell_volume                     1371.71(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.5870
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0046
0 -11 -11 0.0254
-2 1 -19 0.0073
6 11 0 0.0880
0 8 15 0.0542
-6 -10 10 0.0860
0 15 0 0.0525
0 0 19 0.0546
13 -7 0 0.1667
-13 7 6 0.0994
-7 14 7 0.0822
-1 -7 18 0.0822

_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol  by solvent layering'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 115.00   0.15   12.50    --   30.00  54.00   0.00  180
  2  ω      5.00  39.95   0.15   12.50    --   30.00  54.00 120.00  233
  3  ω    -73.00 112.10   0.15   12.50    --   30.00  54.00-150.00 1234
  4  ω    -70.00  16.10   0.15   12.50    --   30.00  54.00   0.00  574
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4371
_reflns_number_total             6259
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         4.705
_refine_diff_density_min         -3.770
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.052
_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)+(0.1106P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C10(H10A,H10B), C15(H15A,H15B), C9(H9A,H9B),
 C8(H8A,H8B), C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C2(H2), C19(H19), C4(H4), C3(H3), C18(H18), C5(H5),
 C28(H28), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Fitted hexagon refined as free rotating group:
 C28(C23,C24,C25,C26,C27)
;
_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 0.500000 1.000000 0.500000 0.0293(2) Uani 1 2 d S . P . .
As1 As 0.49614(11) 0.87466(9) 0.35144(8) 0.0283(3) Uani 1 1 d . . . . .
Br1 Br 0.40650(13) 1.14507(10) 0.40800(9) 0.0408(3) Uani 1 1 d . . . . .
O9 O 0.1997(8) 0.7300(7) 0.3963(6) 0.0388(18) Uani 1 1 d . . . . .
O24 O 0.6052(9) 0.7849(8) 0.1688(6) 0.046(2) Uani 1 1 d . . . . .
O21 O 0.3905(11) 0.5581(8) 0.0735(7) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.8185(12) 0.9809(10) 0.3868(9) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.799517 1.013317 0.447426 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9654(13) 1.0075(11) 0.3675(10) 0.045(3) Uani 1 1 d . . . . .
H20 H 1.046741 1.058753 0.414386 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6985(11) 0.9065(10) 0.3175(9) 0.035(2) Uani 1 1 d . . . . .
O12 O -0.1029(10) 0.5264(8) 0.3658(7) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.5060(13) 0.6200(10) 0.3501(9) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.602136 0.653374 0.329717 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7272(14) 0.8548(10) 0.2317(9) 0.041(3) Uani 1 1 d . . . . .
O15 O -0.0812(13) 0.3391(10) 0.2335(8) 0.072(3) Uani 1 1 d . . . . .
C19 C 0.9922(14) 0.9592(12) 0.2802(10) 0.050(3) Uani 1 1 d . . . . .
H19 H 1.092668 0.977623 0.266928 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3115(15) 0.4448(10) 0.3964(9) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.274333 0.358714 0.407828 0.053 Uiso 1 1 calc R U . . .
O18 O 0.1212(13) 0.3218(8) 0.0828(7) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.4516(15) 0.4937(10) 0.3687(9) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.511859 0.441559 0.362010 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8732(14) 0.8829(11) 0.2104(9) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.892280 0.851091 0.149601 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4186(11) 0.6962(9) 0.3618(8) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.0835(13) 0.7044(11) 0.4582(9) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.093437 0.782247 0.498907 0.050 Uiso 1 1 calc R U . . .
H7B H 0.096037 0.641549 0.503604 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2795(12) 0.6451(10) 0.3905(8) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.2252(13) 0.5201(10) 0.4076(9) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.128422 0.486548 0.427034 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6296(14) 0.7185(12) 0.0819(9) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.675979 0.654565 0.101745 0.056 Uiso 1 1 calc R U . . .
H16B H 0.696621 0.777729 0.042933 0.056 Uiso 1 1 calc R U . . .
C10 C -0.2198(16) 0.3474(15) 0.2487(10) 0.060(4) Uani 1 1 d . . . . .
H10A H -0.257605 0.297745 0.303534 0.072 Uiso 1 1 calc R U . . .
H10B H -0.293845 0.315352 0.188158 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4801(15) 0.6583(11) 0.0235(10) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.428681 0.721422 0.013153 0.059 Uiso 1 1 calc R U . . .
H15B H 0.491627 0.624710 -0.042231 0.059 Uiso 1 1 calc R U . . .
C9 C -0.1945(16) 0.4881(15) 0.2750(11) 0.063(4) Uani 1 1 d . . . . .
H9A H -0.146185 0.538143 0.223249 0.076 Uiso 1 1 calc R U . . .
H9B H -0.292108 0.501267 0.278667 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4571(9) 1.0162(7) 0.1896(6) 0.083(6) Uani 1 1 d G . . . .
H28 H 0.549951 1.073896 0.221189 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3913(8) 0.9052(6) 0.2310(5) 0.031(2) Uani 1 1 d G . . . .
C24 C 0.2555(8) 0.8208(6) 0.1848(5) 0.037(2) Uani 1 1 d G . . . .
H24 H 0.210470 0.744917 0.213078 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1854(7) 0.8473(7) 0.0973(6) 0.046(3) Uani 1 1 d G . . . .
H25 H 0.092595 0.789594 0.065715 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2513(11) 0.9583(8) 0.0559(5) 0.060(4) Uani 1 1 d G . . . .
H26 H 0.203396 0.976420 -0.003912 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3871(11) 1.0427(7) 0.1021(7) 0.091(6) Uani 1 1 d G . . . .
H27 H 0.432073 1.118573 0.073823 0.109 Uiso 1 1 calc R U . . .
C8 C -0.0712(14) 0.6557(11) 0.3984(11) 0.049(3) Uani 1 1 d . . . . .
H8A H -0.147072 0.664519 0.439535 0.059 Uiso 1 1 calc R U . . .
H8B H -0.075449 0.704757 0.340638 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0695(18) 0.2398(13) 0.1590(11) 0.059(4) Uani 1 1 d . . . . .
H12A H 0.140706 0.270960 0.220938 0.071 Uiso 1 1 calc R U . . .
H12B H 0.070336 0.154775 0.138576 0.071 Uiso 1 1 calc R U . . .
C11 C -0.082(2) 0.2312(14) 0.1788(11) 0.079(5) Uani 1 1 d . . . . .
H11A H -0.149452 0.219284 0.115215 0.095 Uiso 1 1 calc R U . . .
H11B H -0.122282 0.157261 0.215754 0.095 Uiso 1 1 calc R U . . .
C13 C 0.142(3) 0.4458(16) 0.1083(13) 0.107(8) Uani 1 1 d . . . . .
H13A H 0.192204 0.469138 0.177594 0.128 Uiso 1 1 calc R U . . .
H13B H 0.043959 0.459645 0.103262 0.128 Uiso 1 1 calc R U . . .
C14 C 0.236(2) 0.5249(15) 0.0422(12) 0.083(6) Uani 1 1 d . . . . .
H14A H 0.212367 0.479656 -0.024669 0.100 Uiso 1 1 calc R U . . .
H14B H 0.209152 0.602477 0.036820 0.100 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 As1 2.4099(11) . ?
Pt1 As1 2.4099(11) 2_676 ?
Pt1 Br1 2.4296(10) 2_676 ?
Pt1 Br1 2.4296(10) . ?
As1 C22 1.954(10) . ?
As1 C1 1.931(9) . ?
As1 C23 1.923(5) . ?
O9 C7 1.434(13) . ?
O9 C6 1.403(12) . ?
O24 C17 1.347(15) . ?
O24 C16 1.456(14) . ?
O21 C15 1.438(13) . ?
O21 C14 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(15) . ?
C21 C22 1.399(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(19) . ?
C22 C17 1.380(17) . ?
O12 C9 1.390(16) . ?
O12 C8 1.432(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(15) . ?
C2 C1 1.388(13) . ?
C17 C18 1.388(16) . ?
O15 C10 1.386(16) . ?
O15 C11 1.397(18) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(17) . ?
C4 C5 1.371(15) . ?
O18 C12 1.450(16) . ?
O18 C13 1.371(19) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C1 C6 1.374(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(17) . ?
C6 C5 1.381(14) . ?
C5 H5 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.474(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.55(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C23 1.3900 . ?
C28 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.47(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.471(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 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
As1 Pt1 As1 180.0 . 2_676 ?
As1 Pt1 Br1 87.43(4) 2_676 . ?
As1 Pt1 Br1 87.43(4) . 2_676 ?
As1 Pt1 Br1 92.57(4) . . ?
As1 Pt1 Br1 92.57(4) 2_676 2_676 ?
Br1 Pt1 Br1 180.0 . 2_676 ?
C22 As1 Pt1 111.2(4) . . ?
C1 As1 Pt1 113.8(3) . . ?
C1 As1 C22 105.4(4) . . ?
C23 As1 Pt1 117.2(2) . . ?
C23 As1 C22 101.6(4) . . ?
C23 As1 C1 106.3(4) . . ?
C6 O9 C7 117.9(8) . . ?
C17 O24 C16 117.7(9) . . ?
C14 O21 C15 113.8(11) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(11) . . ?
C22 C21 H21 119.8 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C22 As1 117.2(8) . . ?
C17 C22 As1 123.2(9) . . ?
C17 C22 C21 119.5(10) . . ?
C9 O12 C8 114.2(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(11) . . ?
O24 C17 C22 115.6(10) . . ?
O24 C17 C18 123.5(11) . . ?
C22 C17 C18 120.7(12) . . ?
C10 O15 C11 116.7(13) . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.9(11) . . ?
C18 C19 H19 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(10) . . ?
C13 O18 C12 114.1(11) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C17 C18 C19 118.9(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C2 C1 As1 121.4(8) . . ?
C6 C1 As1 119.4(7) . . ?
C6 C1 C2 119.0(9) . . ?
O9 C7 H7A 109.2 . . ?
O9 C7 H7B 109.2 . . ?
O9 C7 C8 111.9(10) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C1 C6 O9 113.7(9) . . ?
C1 C6 C5 121.5(9) . . ?
C5 C6 O9 124.8(10) . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O24 C16 H16A 110.5 . . ?
O24 C16 H16B 110.5 . . ?
O24 C16 C15 106.2(10) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
O15 C10 H10A 110.5 . . ?
O15 C10 H10B 110.5 . . ?
O15 C10 C9 106.3(12) . . ?
H10A C10 H10B 108.7 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
O21 C15 C16 110.6(10) . . ?
O21 C15 H15A 109.5 . . ?
O21 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O12 C9 C10 108.8(11) . . ?
O12 C9 H9A 109.9 . . ?
O12 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C23 C28 H28 120.0 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C23 As1 117.5(4) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 As1 122.5(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
O12 C8 C7 108.8(9) . . ?
O12 C8 H8A 109.9 . . ?
O12 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O18 C12 H12A 108.9 . . ?
O18 C12 H12B 108.9 . . ?
O18 C12 C11 113.5(13) . . ?
H12A C12 H12B 107.7 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
O15 C11 C12 111.3(13) . . ?
O15 C11 H11A 109.4 . . ?
O15 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O18 C13 H13A 109.6 . . ?
O18 C13 H13B 109.6 . . ?
O18 C13 C14 110.1(13) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
O21 C14 C13 114.0(17) . . ?
O21 C14 H14A 108.8 . . ?
O21 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?

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
As1 C22 C17 O24 3.5(14) . . . . ?
As1 C22 C17 C18 178.6(8) . . . . ?
As1 C1 C6 O9 8.3(14) . . . . ?
As1 C1 C6 C5 -174.0(9) . . . . ?
As1 C23 C24 C25 -179.4(6) . . . . ?
O9 C7 C8 O12 77.5(12) . . . . ?
O9 C6 C5 C4 177.8(11) . . . . ?
O24 C17 C18 C19 178.4(11) . . . . ?
O24 C16 C15 O21 -69.4(12) . . . . ?
C21 C20 C19 C18 -0.2(18) . . . . ?
C21 C22 C17 O24 -179.7(9) . . . . ?
C21 C22 C17 C18 -4.6(16) . . . . ?
C20 C21 C22 As1 -179.9(8) . . . . ?
C20 C21 C22 C17 3.1(16) . . . . ?
C20 C19 C18 C17 -1.2(17) . . . . ?
C22 C21 C20 C19 -0.7(17) . . . . ?
C22 C17 C18 C19 3.7(17) . . . . ?
C2 C1 C6 O9 -177.8(11) . . . . ?
C2 C1 C6 C5 -0.2(18) . . . . ?
C17 O24 C16 C15 -176.0(9) . . . . ?
O15 C10 C9 O12 -66.5(15) . . . . ?
O18 C12 C11 O15 -75.3(16) . . . . ?
O18 C13 C14 O21 -87.1(19) . . . . ?
C3 C2 C1 As1 173.2(10) . . . . ?
C3 C2 C1 C6 -0.6(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C6 C5 C4 0.3(19) . . . . ?
C7 O9 C6 C1 -157.4(10) . . . . ?
C7 O9 C6 C5 25.1(17) . . . . ?
C6 O9 C7 C8 -104.8(11) . . . . ?
C5 C4 C3 C2 -1(2) . . . . ?
C16 O24 C17 C22 -174.2(9) . . . . ?
C16 O24 C17 C18 10.8(16) . . . . ?
C10 O15 C11 C12 174.0(13) . . . . ?
C15 O21 C14 C13 -165.8(13) . . . . ?
C9 O12 C8 C7 -148.3(11) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C27 C28 C23 As1 179.4(6) . . . . ?
C27 C28 C23 C24 0.0 . . . . ?
C8 O12 C9 C10 -179.9(11) . . . . ?
C12 O18 C13 C14 162.9(16) . . . . ?
C11 O15 C10 C9 -159.8(12) . . . . ?
C13 O18 C12 C11 66.2(19) . . . . ?
C14 O21 C15 C16 159.5(11) . . . . ?

_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 0.424 0.302 0.199 12.5 1.1 ?
2 0.576 0.698 0.801 12.5 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a glass fibre'
_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_[PtCl2(1)2]-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2063098'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H66 As2 Cl2 O12 Pt, 2(C H4 O)'
_chemical_formula_sum            'C58 H74 As2 Cl2 O14 Pt'
_chemical_formula_weight         1411.00
_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'
As As 0.0499 2.0058 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   16.027(11)
_cell_length_b                   16.087(10)
_cell_length_c                   22.522(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5807(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10963
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      7.44
_shelx_estimated_absorpt_T_max   0.555
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73935
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         7.441
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4891
_reflns_number_total             6500
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.130
_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)+(0.0442P)²+63.3507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C12(H12A,
 H12B), C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C21(H21), C20(H20),
 C19(H19), C18(H18), C3(H3), C2(H2), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 1.000000 0.500000 0.500000 0.01641(12) Uani 1 2 d S . P . .
As1 As 0.88717(4) 0.59918(4) 0.50155(3) 0.01864(16) Uani 1 1 d . . . . .
Cl1 Cl 1.05581(11) 0.55706(10) 0.41418(7) 0.0241(3) Uani 1 1 d . . . . .
O6 O 0.8200(3) 0.4864(3) 0.4092(2) 0.0295(11) Uani 1 1 d . . . . .
O5 O 0.8410(4) 0.4523(4) 0.2495(3) 0.0396(13) Uani 1 1 d . . . . .
O4 O 0.6545(4) 0.4949(4) 0.2615(3) 0.0452(16) Uani 1 1 d . . . . .
O3 O 0.5691(4) 0.6112(4) 0.3303(3) 0.0413(14) Uani 1 1 d . . . . .
O2 O 0.6178(4) 0.7231(3) 0.4638(2) 0.0331(12) Uani 1 1 d . . . . .
O1 O 0.7682(3) 0.7396(3) 0.5312(2) 0.0286(11) Uani 1 1 d . . . . .
C23 C 0.8903(4) 0.6811(4) 0.4378(3) 0.0223(14) Uani 1 1 d . . . . .
C24 C 0.8355(5) 0.6807(5) 0.3913(3) 0.0288(16) Uani 1 1 d . . . . .
H24 H 0.792299 0.640258 0.390162 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8422(6) 0.7397(5) 0.3449(4) 0.0363(18) Uani 1 1 d . . . . .
H25 H 0.802943 0.740321 0.313294 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9070(5) 0.7964(5) 0.3465(3) 0.0332(17) Uani 1 1 d . . . . .
H26 H 0.913838 0.834904 0.314919 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9620(5) 0.7975(5) 0.3939(4) 0.0361(19) Uani 1 1 d . . . . .
H27 H 1.005937 0.837143 0.394569 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9536(5) 0.7399(5) 0.4416(4) 0.0306(16) Uani 1 1 d . . . . .
H28 H 0.990056 0.741615 0.474831 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7783(4) 0.5447(4) 0.5008(3) 0.0206(12) Uani 1 1 d . . . . .
C21 C 0.7221(5) 0.5515(5) 0.5478(3) 0.0280(15) Uani 1 1 d . . . . .
H21 H 0.734553 0.587301 0.580218 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6481(5) 0.5067(5) 0.5478(4) 0.0311(17) Uani 1 1 d . . . . .
H20 H 0.610525 0.510991 0.580338 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6290(4) 0.4545(5) 0.4991(3) 0.0297(16) Uani 1 1 d . . . . .
H19 H 0.577574 0.425084 0.498140 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6857(5) 0.4464(5) 0.4526(3) 0.0307(16) Uani 1 1 d . . . . .
H18 H 0.673984 0.409476 0.420783 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7600(5) 0.4924(5) 0.4526(3) 0.0255(15) Uani 1 1 d . . . . .
C16 C 0.7922(5) 0.4559(5) 0.3515(3) 0.0333(17) Uani 1 1 d . . . . .
H16A H 0.739030 0.482601 0.339972 0.040 Uiso 1 1 calc R U . . .
H16B H 0.783914 0.394912 0.352695 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8602(5) 0.4782(6) 0.3086(4) 0.0362(18) Uani 1 1 d . . . . .
H15A H 0.868681 0.539136 0.309057 0.043 Uiso 1 1 calc R U . . .
H15B H 0.912955 0.451603 0.321334 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7883(6) 0.5110(6) 0.2166(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.813260 0.520264 0.176899 0.053 Uiso 1 1 calc R U . . .
H14B H 0.788441 0.564954 0.237736 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7009(6) 0.4838(6) 0.2087(4) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.674845 0.516106 0.176248 0.048 Uiso 1 1 calc R U . . .
H13B H 0.699944 0.424340 0.197329 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5686(5) 0.5068(5) 0.2544(4) 0.0359(18) Uani 1 1 d . . . . .
H12A H 0.541895 0.454640 0.240884 0.043 Uiso 1 1 calc R U . . .
H12B H 0.557976 0.550460 0.224325 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5329(6) 0.5332(6) 0.3147(4) 0.0394(19) Uani 1 1 d . . . . .
H11A H 0.471461 0.538479 0.312208 0.047 Uiso 1 1 calc R U . . .
H11B H 0.546414 0.491017 0.345253 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5579(5) 0.6334(5) 0.3917(3) 0.0331(17) Uani 1 1 d . . . . .
H10A H 0.577561 0.588103 0.417952 0.040 Uiso 1 1 calc R U . . .
H10B H 0.498390 0.644465 0.400253 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6089(5) 0.7100(5) 0.4006(4) 0.0344(17) Uani 1 1 d . . . . .
H9A H 0.664452 0.703152 0.382003 0.041 Uiso 1 1 calc R U . . .
H9B H 0.580916 0.758318 0.382110 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9335(5) 0.7019(5) 0.6712(3) 0.0298(16) Uani 1 1 d . . . . .
H3 H 0.971572 0.692691 0.702799 0.036 Uiso 1 1 calc R U . . .
C2 C 0.9389(5) 0.6540(5) 0.6195(3) 0.0290(15) Uani 1 1 d . . . . .
H2 H 0.980921 0.612565 0.615920 0.035 Uiso 1 1 calc R U . . .
C1 C 0.8820(5) 0.6672(4) 0.5727(3) 0.0237(14) Uani 1 1 d . . . . .
C6 C 0.8210(5) 0.7300(5) 0.5789(3) 0.0277(15) Uani 1 1 d . . . . .
C5 C 0.8157(5) 0.7767(5) 0.6306(3) 0.0303(16) Uani 1 1 d . . . . .
H5 H 0.773750 0.817969 0.635178 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8741(5) 0.7615(5) 0.6764(3) 0.0329(17) Uani 1 1 d . . . . .
H4 H 0.871723 0.793807 0.711645 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6594(5) 0.7993(5) 0.4758(3) 0.0300(16) Uani 1 1 d . . . . .
H8A H 0.618821 0.845647 0.474494 0.036 Uiso 1 1 calc R U . . .
H8B H 0.702393 0.809495 0.445115 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6994(5) 0.7963(5) 0.5354(3) 0.0306(16) Uani 1 1 d . . . . .
H7A H 0.719443 0.852228 0.546949 0.037 Uiso 1 1 calc R U . . .
H7B H 0.659019 0.776852 0.565581 0.037 Uiso 1 1 calc R U . . .
O7 O 0.6845(5) 0.6878(4) 0.2469(3) 0.0531(17) Uani 1 1 d . . . . .
H7 H 0.658896 0.660624 0.273013 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6290(9) 0.7407(9) 0.2179(7) 0.082(4) Uani 1 1 d . . . . .
H29A H 0.658922 0.772525 0.187531 0.122 Uiso 1 1 calc R U . . .
H29B H 0.604076 0.778948 0.246732 0.122 Uiso 1 1 calc R U . . .
H29C H 0.584887 0.707742 0.199027 0.122 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 As1 2.4118(13) . ?
Pt1 As1 2.4118(13) 5_766 ?
Pt1 Cl1 2.3190(19) 5_766 ?
Pt1 Cl1 2.3191(19) . ?
As1 C23 1.949(7) . ?
As1 C22 1.952(7) . ?
As1 C1 1.942(7) . ?
O6 C17 1.376(9) . ?
O6 C16 1.458(9) . ?
O5 C15 1.428(10) . ?
O5 C14 1.468(11) . ?
O4 C13 1.415(11) . ?
O4 C12 1.398(11) . ?
O3 C11 1.427(11) . ?
O3 C10 1.439(10) . ?
O2 C9 1.445(10) . ?
O2 C8 1.421(10) . ?
O1 C6 1.376(9) . ?
O1 C7 1.434(9) . ?
C23 C24 1.366(10) . ?
C23 C28 1.390(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.417(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.426(11) . ?
C28 H28 0.9500 . ?
C22 C21 1.395(10) . ?
C22 C17 1.404(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.415(12) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.402(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.501(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.478(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.535(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.492(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.399(11) . ?
C3 C4 1.355(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.410(10) . ?
C1 C6 1.413(10) . ?
C6 C5 1.389(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(11) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.488(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O7 H7 0.8400 . ?
O7 C29 1.394(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
As1 Pt1 As1 180.0 . 5_766 ?
Cl1 Pt1 As1 87.74(5) 5_766 . ?
Cl1 Pt1 As1 87.74(5) . 5_766 ?
Cl1 Pt1 As1 92.26(5) . . ?
Cl1 Pt1 As1 92.26(5) 5_766 5_766 ?
Cl1 Pt1 Cl1 180.00(4) 5_766 . ?
C23 As1 Pt1 114.67(19) . . ?
C23 As1 C22 108.7(3) . . ?
C22 As1 Pt1 111.9(2) . . ?
C1 As1 Pt1 114.6(2) . . ?
C1 As1 C23 103.2(3) . . ?
C1 As1 C22 102.8(3) . . ?
C17 O6 C16 116.3(6) . . ?
C15 O5 C14 114.0(7) . . ?
C12 O4 C13 116.0(7) . . ?
C11 O3 C10 113.7(6) . . ?
C8 O2 C9 111.2(6) . . ?
C6 O1 C7 119.4(5) . . ?
C24 C23 As1 123.0(5) . . ?
C24 C23 C28 121.3(7) . . ?
C28 C23 As1 115.7(5) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(8) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 117.7(7) . . ?
C23 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C21 C22 As1 122.4(5) . . ?
C21 C22 C17 119.9(6) . . ?
C17 C22 As1 117.5(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 H21 119.6 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(7) . . ?
C19 C20 H20 120.2 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
O6 C17 C22 116.5(6) . . ?
O6 C17 C18 123.8(7) . . ?
C18 C17 C22 119.6(7) . . ?
O6 C16 H16A 110.6 . . ?
O6 C16 H16B 110.6 . . ?
O6 C16 C15 105.8(6) . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
O5 C15 C16 112.0(7) . . ?
O5 C15 H15A 109.2 . . ?
O5 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O5 C14 H14A 108.6 . . ?
O5 C14 H14B 108.6 . . ?
O5 C14 C13 114.5(8) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
O4 C13 C14 111.1(7) . . ?
O4 C13 H13A 109.4 . . ?
O4 C13 H13B 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O4 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
O4 C12 C11 107.6(7) . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
O3 C11 C12 108.0(7) . . ?
O3 C11 H11A 110.1 . . ?
O3 C11 H11B 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O3 C10 H10A 110.7 . . ?
O3 C10 H10B 110.7 . . ?
O3 C10 C9 105.4(6) . . ?
H10A C10 H10B 108.8 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
O2 C9 C10 108.0(6) . . ?
O2 C9 H9A 110.1 . . ?
O2 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(7) . . ?
C1 C2 H2 120.1 . . ?
C2 C1 As1 120.2(5) . . ?
C2 C1 C6 118.9(6) . . ?
C6 C1 As1 120.9(5) . . ?
O1 C6 C1 115.4(6) . . ?
O1 C6 C5 123.9(7) . . ?
C5 C6 C1 120.7(7) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.5(7) . . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
O2 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
O2 C8 C7 110.3(6) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
O1 C7 C8 107.0(6) . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C29 O7 H7 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C23 C24 C25 -177.6(6) . . . . ?
As1 C23 C28 C27 175.7(6) . . . . ?
As1 C22 C21 C20 -174.9(6) . . . . ?
As1 C22 C17 O6 -1.9(9) . . . . ?
As1 C22 C17 C18 174.5(5) . . . . ?
As1 C1 C6 O1 -1.1(9) . . . . ?
As1 C1 C6 C5 177.9(6) . . . . ?
O6 C16 C15 O5 -179.6(7) . . . . ?
O5 C14 C13 O4 77.1(10) . . . . ?
O4 C12 C11 O3 63.7(9) . . . . ?
O3 C10 C9 O2 -165.4(6) . . . . ?
O2 C8 C7 O1 70.3(8) . . . . ?
O1 C6 C5 C4 -179.5(7) . . . . ?
C23 C24 C25 C26 2.0(11) . . . . ?
C24 C23 C28 C27 -2.9(11) . . . . ?
C24 C25 C26 C27 -2.6(12) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C26 C27 C28 C23 2.2(11) . . . . ?
C28 C23 C24 C25 0.9(11) . . . . ?
C22 C21 C20 C19 -1.0(11) . . . . ?
C21 C22 C17 O6 -177.5(7) . . . . ?
C21 C22 C17 C18 -1.0(10) . . . . ?
C21 C20 C19 C18 2.2(11) . . . . ?
C20 C19 C18 C17 -2.8(11) . . . . ?
C19 C18 C17 O6 178.4(7) . . . . ?
C19 C18 C17 C22 2.2(11) . . . . ?
C17 O6 C16 C15 164.0(7) . . . . ?
C17 C22 C21 C20 0.4(11) . . . . ?
C16 O6 C17 C22 -160.5(6) . . . . ?
C16 O6 C17 C18 23.2(10) . . . . ?
C15 O5 C14 C13 -106.3(9) . . . . ?
C14 O5 C15 C16 83.9(9) . . . . ?
C13 O4 C12 C11 -169.9(7) . . . . ?
C12 O4 C13 C14 153.1(8) . . . . ?
C11 O3 C10 C9 172.9(7) . . . . ?
C10 O3 C11 C12 -165.2(7) . . . . ?
C9 O2 C8 C7 -156.2(6) . . . . ?
C3 C2 C1 As1 -178.5(6) . . . . ?
C3 C2 C1 C6 0.9(11) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C1 C6 O1 179.5(6) . . . . ?
C2 C1 C6 C5 -1.6(11) . . . . ?
C1 C6 C5 C4 1.7(11) . . . . ?
C6 O1 C7 C8 174.6(6) . . . . ?
C6 C5 C4 C3 -1.2(12) . . . . ?
C4 C3 C2 C1 -0.5(11) . . . . ?
C8 O2 C9 C10 -174.7(6) . . . . ?
C7 O1 C6 C1 174.2(6) . . . . ?
C7 O1 C6 C5 -4.7(11) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[PtCl2(1)2]
_database_code_depnum_ccdc_archive 'CCDC 2063097'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H66 As2 Cl2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 Cl2 O12 Pt'
_chemical_formula_weight         1346.91
_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'
As As 0.0499 2.0058 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.4501(4)
_cell_length_b                   15.5883(6)
_cell_length_c                   22.6136(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5446.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6517
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.7570
_cell_measurement_theta_min      2.7610
_shelx_estimated_absorpt_T_max   0.537
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.587
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4174
_reflns_number_total             5573
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.186
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.083
_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)+(0.0395P)²+20.8468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O5-C14A
 1.43 with sigma of 0.02
 C12A-C11
 1.5 with sigma of 0.02
 O5_$1-C14B_$1
 1.43 with sigma of 0.02
 C12B_$1-C11_$1
 1.52 with sigma of 0.02
 C14B_$1-C13B_$1
 1.52 with sigma of 0.02
 C14A-C13A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14B \\sim C14A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 O5, C14A, C13A, O4A, C12A, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C14B, C13B, O4B, C12B, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C13B, O5, O4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, O2, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H11C)=Sof(H11D)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(O4A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(O4B)=Sof(H11A)=Sof(H11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(C14B)=Sof(H14C)=Sof(H14D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C8(H8A,H8B), C15(H15A,H15B), C11(H11A,H11B),
 C11(H11C,H11D), C9(H9A,H9B), C10(H10A,H10B), C12B(H12A,H12B), C13B(H13A,H13B),
 C14A(H14A,H14B), C14B(H14C,H14D), C13A(H13C,H13D), C12A(H12C,H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C18(H18), C2(H2), C20(H20), C28(H28), C24(H24), C19(H19),
 C4(H4), C25(H25), C3(H3), C26(H26), C27(H27)
;
_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 0.500000 0.500000 0.500000 0.03540(10) Uani 1 2 d S . P . .
As1 As 0.37277(3) 0.58122(3) 0.47602(2) 0.03651(13) Uani 1 1 d . . . . .
Cl1 Cl 0.57884(8) 0.55374(9) 0.42182(6) 0.0446(3) Uani 1 1 d . . . . .
O1 O 0.2246(3) 0.7078(3) 0.4881(2) 0.0638(13) Uani 1 1 d . . . . .
C22 C 0.2700(3) 0.5106(3) 0.4736(3) 0.0406(12) Uani 1 1 d . . . . .
O6 O 0.3373(3) 0.4437(3) 0.39392(19) 0.0620(11) Uani 1 1 d . . . . .
C23 C 0.3750(4) 0.6475(4) 0.4039(3) 0.0469(13) Uani 1 1 d . . . . .
C21 C 0.2063(4) 0.5139(4) 0.5154(3) 0.0513(15) Uani 1 1 d . . . . .
H21 H 0.211125 0.553020 0.547384 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2777(4) 0.7201(4) 0.5348(3) 0.0576(17) Uani 1 1 d . . . . .
C17 C 0.2665(4) 0.4476(4) 0.4299(3) 0.0526(15) Uani 1 1 d . . . . .
C1 C 0.3483(4) 0.6651(4) 0.5372(3) 0.0473(14) Uani 1 1 d . . . . .
C5 C 0.2660(5) 0.7813(4) 0.5811(4) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.217964 0.819281 0.580751 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1949(5) 0.3925(4) 0.4271(4) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.191747 0.349274 0.397572 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4060(4) 0.6727(4) 0.5842(3) 0.0576(16) Uani 1 1 d . . . . .
H2 H 0.455192 0.636136 0.585621 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1347(4) 0.4607(5) 0.5116(4) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.089465 0.465448 0.539850 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3135(6) 0.6378(5) 0.3604(3) 0.084(3) Uani 1 1 d . . . . .
H28 H 0.267167 0.598492 0.365749 0.101 Uiso 1 1 calc R U . . .
O3 O 0.1295(6) 0.5655(5) 0.2861(3) 0.139(3) Uani 1 1 d . . . . .
C24 C 0.4388(5) 0.7060(4) 0.3957(4) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.481109 0.714181 0.425667 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1292(5) 0.4020(5) 0.4677(4) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.079215 0.366739 0.464808 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3250(6) 0.7839(5) 0.6255(4) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.317026 0.825257 0.655872 0.097 Uiso 1 1 calc R U . . .
C7 C 0.1380(5) 0.7460(6) 0.4898(4) 0.089(3) Uani 1 1 d . . . . .
H7A H 0.139055 0.803233 0.470834 0.107 Uiso 1 1 calc R U . . .
H7B H 0.119241 0.753279 0.531398 0.107 Uiso 1 1 calc R U . . .
O5 O 0.4213(6) 0.3675(7) 0.2550(3) 0.160(4) Uani 1 1 d D . . . .
O2 O 0.0961(4) 0.6852(6) 0.3991(3) 0.122(3) Uani 1 1 d . . . . .
O4B O 0.2418(14) 0.4616(16) 0.2185(9) 0.130(6) Uani 0.545(17) 1 d . . P A 1
C25 C 0.4431(6) 0.7539(5) 0.3443(5) 0.093(3) Uani 1 1 d . . . . .
H25 H 0.487712 0.795249 0.339768 0.112 Uiso 1 1 calc R U . . .
C3 C 0.3936(6) 0.7319(5) 0.6290(3) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.432728 0.735517 0.661325 0.094 Uiso 1 1 calc R U . . .
C16 C 0.3314(6) 0.3941(6) 0.3401(3) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.276799 0.406739 0.318857 0.106 Uiso 1 1 calc R U . . .
H16B H 0.334089 0.331908 0.348625 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3868(9) 0.7431(5) 0.3021(4) 0.109(4) Uani 1 1 d . . . . .
H26 H 0.392101 0.774893 0.266427 0.131 Uiso 1 1 calc R U . . .
C27 C 0.3194(9) 0.6854(5) 0.3088(4) 0.122(4) Uani 1 1 d . . . . .
H27 H 0.277561 0.678587 0.278396 0.146 Uiso 1 1 calc R U . . .
C8 C 0.0774(6) 0.6895(6) 0.4584(4) 0.088(3) Uani 1 1 d . . . . .
H8A H 0.080279 0.631261 0.475717 0.105 Uiso 1 1 calc R U . . .
H8B H 0.017690 0.711287 0.463727 0.105 Uiso 1 1 calc R U . . .
C15 C 0.4079(7) 0.4222(8) 0.3049(4) 0.117(4) Uani 1 1 d . . . . .
H15A H 0.398898 0.481861 0.291147 0.141 Uiso 1 1 calc R U . . .
H15B H 0.460079 0.421382 0.330305 0.141 Uiso 1 1 calc R U . . .
C11 C 0.1388(9) 0.5638(8) 0.2256(4) 0.138(5) Uani 1 1 d D . . . .
H11A H 0.183023 0.605581 0.212458 0.166 Uiso 0.545(17) 1 calc R U P A 1
H11B H 0.083297 0.576943 0.205705 0.166 Uiso 0.545(17) 1 calc R U P A 1
H11C H 0.152632 0.622642 0.212200 0.166 Uiso 0.455(17) 1 calc R U P A 2
H11D H 0.082144 0.548213 0.208182 0.166 Uiso 0.455(17) 1 calc R U P A 2
C9 C 0.0679(12) 0.6256(11) 0.3672(6) 0.208(8) Uani 1 1 d . . . . .
H9A H 0.006199 0.618486 0.377973 0.249 Uiso 1 1 calc R U . . .
H9B H 0.097780 0.572892 0.380634 0.249 Uiso 1 1 calc R U . . .
C10 C 0.0710(12) 0.6242(9) 0.3058(6) 0.201(9) Uani 1 1 d . . . . .
H10A H 0.013012 0.609948 0.290012 0.241 Uiso 1 1 calc R U . . .
H10B H 0.087127 0.681811 0.290997 0.241 Uiso 1 1 calc R U . . .
C12B C 0.1657(16) 0.4780(10) 0.2132(11) 0.118(7) Uani 0.545(17) 1 d . . P A 1
H12A H 0.132907 0.439034 0.239518 0.141 Uiso 0.545(17) 1 calc R U P A 1
H12B H 0.148502 0.464373 0.172072 0.141 Uiso 0.545(17) 1 calc R U P A 1
C13B C 0.300(2) 0.410(3) 0.189(2) 0.194(14) Uani 0.545(17) 1 d . . P A 1
H13A H 0.291877 0.418815 0.145574 0.233 Uiso 0.545(17) 1 calc R U P A 1
H13B H 0.285849 0.349230 0.197309 0.233 Uiso 0.545(17) 1 calc R U P A 1
C14A C 0.3491(15) 0.3424(17) 0.2158(10) 0.143(9) Uani 0.455(17) 1 d D U P A 2
H14A H 0.295885 0.328265 0.238161 0.171 Uiso 0.455(17) 1 calc R U P A 2
H14B H 0.364669 0.293954 0.189513 0.171 Uiso 0.455(17) 1 calc R U P A 2
C14B C 0.395(2) 0.4266(19) 0.2044(11) 0.207(11) Uani 0.545(17) 1 d . U P A 1
H14C H 0.432507 0.415440 0.169569 0.248 Uiso 0.545(17) 1 calc R U P A 1
H14D H 0.403231 0.487177 0.216386 0.248 Uiso 0.545(17) 1 calc R U P A 1
C13A C 0.341(3) 0.428(2) 0.182(2) 0.172(15) Uani 0.455(17) 1 d D . P A 2
H13C H 0.399593 0.451482 0.174510 0.207 Uiso 0.455(17) 1 calc R U P A 2
H13D H 0.314203 0.416721 0.142588 0.207 Uiso 0.455(17) 1 calc R U P A 2
O4A O 0.2901(13) 0.4922(9) 0.2119(6) 0.081(4) Uani 0.455(17) 1 d . . P A 2
C12A C 0.2087(17) 0.5017(16) 0.1994(12) 0.099(7) Uani 0.455(17) 1 d D . P A 2
H12C H 0.183586 0.443716 0.204326 0.118 Uiso 0.455(17) 1 calc R U P A 2
H12D H 0.207737 0.513138 0.156314 0.118 Uiso 0.455(17) 1 calc R U 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 As1 2.4002(5) . ?
Pt1 As1 2.4002(5) 5_666 ?
Pt1 Cl1 2.3046(13) . ?
Pt1 Cl1 2.3046(13) 5_666 ?
As1 C22 1.932(5) . ?
As1 C23 1.930(6) . ?
As1 C1 1.940(6) . ?
O1 C6 1.353(9) . ?
O1 C7 1.464(8) . ?
C22 C21 1.364(8) . ?
C22 C17 1.395(8) . ?
O6 C17 1.365(7) . ?
O6 C16 1.444(8) . ?
C23 C28 1.376(9) . ?
C23 C24 1.355(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(9) . ?
C6 C1 1.389(8) . ?
C6 C5 1.426(10) . ?
C17 C18 1.402(9) . ?
C1 C2 1.393(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.356(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.354(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(10) . ?
O3 C11 1.377(11) . ?
O3 C10 1.361(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(11) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.338(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.469(12) . ?
O5 C15 1.430(10) . ?
O5 C14A 1.478(16) . ?
O5 C14B 1.521(18) . ?
O2 C8 1.375(10) . ?
O2 C9 1.255(15) . ?
O4B C12B 1.21(3) . ?
O4B C13B 1.38(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.303(13) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.491(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(15) . ?
C27 H27 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12B 1.427(16) . ?
C11 C12A 1.566(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.390(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.54(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C13A 1.55(2) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A O4A 1.44(4) . ?
O4A C12A 1.30(3) . ?
C12A H12C 0.9900 . ?
C12A H12D 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
As1 Pt1 As1 180.0 5_666 . ?
Cl1 Pt1 As1 93.89(4) . . ?
Cl1 Pt1 As1 93.89(4) 5_666 5_666 ?
Cl1 Pt1 As1 86.11(4) . 5_666 ?
Cl1 Pt1 As1 86.11(4) 5_666 . ?
Cl1 Pt1 Cl1 180.0 5_666 . ?
C22 As1 Pt1 112.27(15) . . ?
C22 As1 C1 104.1(2) . . ?
C23 As1 Pt1 117.28(18) . . ?
C23 As1 C22 107.2(3) . . ?
C23 As1 C1 104.2(2) . . ?
C1 As1 Pt1 110.72(19) . . ?
C6 O1 C7 118.4(6) . . ?
C21 C22 As1 123.5(5) . . ?
C21 C22 C17 119.2(5) . . ?
C17 C22 As1 116.9(4) . . ?
C17 O6 C16 118.3(6) . . ?
C28 C23 As1 122.2(5) . . ?
C24 C23 As1 119.3(5) . . ?
C24 C23 C28 118.5(6) . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.8(7) . . ?
C20 C21 H21 119.6 . . ?
O1 C6 C1 114.7(6) . . ?
O1 C6 C5 126.2(6) . . ?
C1 C6 C5 119.0(7) . . ?
C22 C17 C18 119.6(6) . . ?
O6 C17 C22 115.0(5) . . ?
O6 C17 C18 125.3(7) . . ?
C6 C1 As1 122.8(5) . . ?
C6 C1 C2 118.6(6) . . ?
C2 C1 As1 118.5(5) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(7) . . ?
C4 C5 H5 120.7 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.5 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.9(8) . . ?
C27 C28 H28 120.1 . . ?
C10 O3 C11 114.1(9) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(8) . . ?
C25 C24 H24 119.6 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C5 C4 H4 118.0 . . ?
C3 C4 C5 123.9(8) . . ?
C3 C4 H4 118.0 . . ?
O1 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
O1 C7 C8 109.0(7) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C15 O5 C14A 121.5(11) . . ?
C15 O5 C14B 101.2(13) . . ?
C9 O2 C8 121.6(13) . . ?
C12B O4B C13B 135(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(8) . . ?
C4 C3 H3 121.0 . . ?
O6 C16 H16A 111.0 . . ?
O6 C16 H16B 111.0 . . ?
O6 C16 C15 104.0(7) . . ?
H16A C16 H16B 109.0 . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(8) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(10) . . ?
C26 C27 H27 120.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
O2 C8 C7 111.5(8) . . ?
O2 C8 H8A 109.3 . . ?
O2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O5 C15 C16 111.2(10) . . ?
O5 C15 H15A 109.4 . . ?
O5 C15 H15B 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O3 C11 H11A 110.9 . . ?
O3 C11 H11B 110.9 . . ?
O3 C11 H11C 107.9 . . ?
O3 C11 H11D 107.9 . . ?
O3 C11 C12B 104.2(13) . . ?
O3 C11 C12A 117.4(13) . . ?
H11A C11 H11B 108.9 . . ?
H11C C11 H11D 107.2 . . ?
C12B C11 H11A 110.9 . . ?
C12B C11 H11B 110.9 . . ?
C12A C11 H11C 107.9 . . ?
C12A C11 H11D 107.9 . . ?
O2 C9 H9A 106.1 . . ?
O2 C9 H9B 106.1 . . ?
O2 C9 C10 125(2) . . ?
H9A C9 H9B 106.3 . . ?
C10 C9 H9A 106.1 . . ?
C10 C9 H9B 106.1 . . ?
O3 C10 C9 111.1(12) . . ?
O3 C10 H10A 109.4 . . ?
O3 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O4B C12B C11 117.5(19) . . ?
O4B C12B H12A 107.9 . . ?
O4B C12B H12B 107.9 . . ?
C11 C12B H12A 107.9 . . ?
C11 C12B H12B 107.9 . . ?
H12A C12B H12B 107.2 . . ?
O4B C13B H13A 108.7 . . ?
O4B C13B H13B 108.7 . . ?
O4B C13B C14B 114(3) . . ?
H13A C13B H13B 107.6 . . ?
C14B C13B H13A 108.7 . . ?
C14B C13B H13B 108.7 . . ?
O5 C14A H14A 112.2 . . ?
O5 C14A H14B 112.2 . . ?
O5 C14A C13A 98(2) . . ?
H14A C14A H14B 109.8 . . ?
C13A C14A H14A 112.2 . . ?
C13A C14A H14B 112.2 . . ?
O5 C14B C13B 109(2) . . ?
O5 C14B H14C 109.9 . . ?
O5 C14B H14D 109.9 . . ?
C13B C14B H14C 109.9 . . ?
C13B C14B H14D 109.9 . . ?
H14C C14B H14D 108.3 . . ?
C14A C13A H13C 108.8 . . ?
C14A C13A H13D 108.8 . . ?
H13C C13A H13D 107.7 . . ?
O4A C13A C14A 114(3) . . ?
O4A C13A H13C 108.8 . . ?
O4A C13A H13D 108.8 . . ?
C12A O4A C13A 120(2) . . ?
C11 C12A H12C 104.5 . . ?
C11 C12A H12D 104.5 . . ?
O4A C12A C11 131(2) . . ?
O4A C12A H12C 104.5 . . ?
O4A C12A H12D 104.5 . . ?
H12C C12A H12D 105.7 . . ?

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
As1 C22 C21 C20 -179.1(5) . . . . ?
As1 C22 C17 O6 0.1(7) . . . . ?
As1 C22 C17 C18 178.0(5) . . . . ?
As1 C23 C28 C27 -178.4(7) . . . . ?
As1 C23 C24 C25 179.2(6) . . . . ?
As1 C1 C2 C3 179.0(5) . . . . ?
O1 C6 C1 As1 3.3(7) . . . . ?
O1 C6 C1 C2 -179.3(5) . . . . ?
O1 C6 C5 C4 178.7(6) . . . . ?
O1 C7 C8 O2 -66.0(9) . . . . ?
C22 C21 C20 C19 3.0(10) . . . . ?
C22 C17 C18 C19 0.0(10) . . . . ?
O6 C17 C18 C19 177.7(6) . . . . ?
O6 C16 C15 O5 168.8(7) . . . . ?
C23 C28 C27 C26 -0.7(14) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C21 C22 C17 O6 -173.5(5) . . . . ?
C21 C22 C17 C18 4.4(9) . . . . ?
C21 C20 C19 C18 1.6(12) . . . . ?
C6 O1 C7 C8 -146.8(6) . . . . ?
C6 C1 C2 C3 1.5(9) . . . . ?
C6 C5 C4 C3 -0.7(12) . . . . ?
C17 C22 C21 C20 -6.0(9) . . . . ?
C17 O6 C16 C15 165.3(7) . . . . ?
C17 C18 C19 C20 -3.1(12) . . . . ?
C1 C6 C5 C4 0.6(9) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C5 C6 C1 As1 -178.5(4) . . . . ?
C5 C6 C1 C2 -1.0(8) . . . . ?
C5 C4 C3 C2 1.0(12) . . . . ?
C28 C23 C24 C25 -1.2(11) . . . . ?
O3 C11 C12B O4B -83(3) . . . . ?
O3 C11 C12A O4A -52(3) . . . . ?
C24 C23 C28 C27 2.0(12) . . . . ?
C24 C25 C26 C27 2.5(15) . . . . ?
C7 O1 C6 C1 164.1(6) . . . . ?
C7 O1 C6 C5 -14.0(9) . . . . ?
O5 C14A C13A O4A -83(3) . . . . ?
O2 C9 C10 O3 109.0(17) . . . . ?
O4B C13B C14B O5 92(3) . . . . ?
C25 C26 C27 C28 -1.6(15) . . . . ?
C16 O6 C17 C22 -166.5(6) . . . . ?
C16 O6 C17 C18 15.7(9) . . . . ?
C8 O2 C9 C10 168.3(14) . . . . ?
C15 O5 C14A C13A 76(2) . . . . ?
C15 O5 C14B C13B -95(3) . . . . ?
C11 O3 C10 C9 -177.1(16) . . . . ?
C9 O2 C8 C7 161.5(10) . . . . ?
C10 O3 C11 C12B -152.8(15) . . . . ?
C10 O3 C11 C12A 176.6(17) . . . . ?
C12B O4B C13B C14B 167(3) . . . . ?
C13B O4B C12B C11 -144(3) . . . . ?
C14A O5 C15 C16 46.8(18) . . . . ?
C14A C13A O4A C12A -96(3) . . . . ?
C14B O5 C15 C16 109.2(16) . . . . ?
C13A O4A C12A C11 179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
