# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Pt2C2PF6-3
_database_code_depnum_ccdc_archive 'CCDC 2518861'
loop_
_audit_author_name
_audit_author_address
'Tanaka R.'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2025-12-26 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_date             2025-10-20
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_chemical_formula_moiety         'C86 H106 N8 O36 Pt2 S2, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C86 H106 F12 N8 O36 P2 Pt2 S2 [+ solvent]'
_chemical_formula_weight         2572.02

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.5854(4)
_cell_length_b                   22.3926(5)
_cell_length_c                   11.3900(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5760.45(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35151
_cell_measurement_theta_min      2.0020
_cell_measurement_theta_max      30.3350

_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Immersion oil and placed in N2 stream at 100(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             2584
_exptl_special_details           ?

_exptl_absorpt_coefficient_mu    2.586
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_T_min  0.62546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_oxdiff_exptl_absorpt_empirical_full_max 1.459
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000


_diffrn_reflns_number            59636
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    0.50    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    0.50    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    0.50    --  -25.00  45.00 180.00  360
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             13226
_reflns_number_gt                12346
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+5.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13226
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_refine_diff_density_max         1.642
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.132

_refine_ls_abs_structure_details 
;
 Flack x determined using 5128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(3)
_chemical_absolute_configuration ad

_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.
;


#---------ATOMIC TYPES, 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_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 0.50671(2) 0.57586(2) 0.61525(2) 0.02270(8) Uani 1 1 d . . . . .
C1 C 0.5750(3) 0.6286(3) 0.6556(6) 0.0259(16) Uani 1 1 d . . . . .
N1 N 0.5842(3) 0.6474(3) 0.7682(6) 0.0312(15) Uani 1 1 d . . . . .
C2 C 0.6336(4) 0.6832(4) 0.7749(7) 0.0352(19) Uani 1 1 d . . . . .
H2A H 0.649060 0.701694 0.843460 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6556(4) 0.6869(4) 0.6661(8) 0.0366(19) Uani 1 1 d . . . . .
H3A H 0.689991 0.708366 0.642965 0.044 Uiso 1 1 calc R U . . .
N2 N 0.6186(3) 0.6532(3) 0.5923(6) 0.0269(14) Uani 1 1 d . . . . .
C4 C 0.4521(3) 0.6431(3) 0.6619(6) 0.0255(15) Uani 1 1 d . . . . .
N3 N 0.4541(3) 0.6748(3) 0.7610(6) 0.0306(15) Uani 1 1 d . . . . .
C5 C 0.4113(3) 0.7198(4) 0.7602(7) 0.0322(17) Uani 1 1 d . . . . .
H5A H 0.403663 0.747831 0.820897 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3833(3) 0.7157(4) 0.6571(7) 0.0281(16) Uani 1 1 d . . . . .
H6A H 0.351863 0.740501 0.630473 0.034 Uiso 1 1 calc R U . . .
N4 N 0.4086(3) 0.6685(3) 0.5963(5) 0.0253(13) Uani 1 1 d . . . . .
C7 C 0.5441(4) 0.6288(4) 0.8633(6) 0.0361(19) Uani 1 1 d . . . . .
H7A H 0.565536 0.631160 0.939044 0.043 Uiso 1 1 calc R U . . .
H7B H 0.532611 0.586593 0.850789 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4885(4) 0.6668(4) 0.8706(6) 0.0404(19) Uani 1 1 d . . . . .
H8A H 0.462038 0.648937 0.930218 0.048 Uiso 1 1 calc R U . . .
H8B H 0.500028 0.706881 0.899548 0.048 Uiso 1 1 calc R U . . .
S1 S 0.56992(8) 0.49398(10) 0.57832(14) 0.0241(4) Uani 1 1 d . . . . .
C9 C 0.6137(4) 0.4931(4) 0.7116(6) 0.0275(16) Uani 1 1 d . . . . .
C10 C 0.6721(4) 0.5078(4) 0.7093(7) 0.0312(17) Uani 1 1 d . . . . .
H10A H 0.690581 0.516982 0.636588 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7048(4) 0.5096(4) 0.8116(7) 0.0351(19) Uani 1 1 d . . . . .
H11A H 0.745555 0.519971 0.808426 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6788(4) 0.4963(4) 0.9196(7) 0.0334(18) Uani 1 1 d . . . . .
C13 C 0.6197(4) 0.4809(4) 0.9223(7) 0.0346(19) Uani 1 1 d . . . . .
H13A H 0.601264 0.471170 0.994805 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5876(4) 0.4797(4) 0.8207(7) 0.0342(19) Uani 1 1 d . . . . .
H14A H 0.546777 0.469601 0.823649 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7149(5) 0.4978(5) 1.0346(7) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.707053 0.535312 1.076143 0.069 Uiso 1 1 calc R U . . .
H15B H 0.757201 0.495001 1.016375 0.069 Uiso 1 1 calc R U . . .
H15C H 0.703326 0.464068 1.084421 0.069 Uiso 1 1 calc R U . . .
O1 O 0.6840(2) 0.6141(2) 0.4600(5) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.6279(3) 0.6433(4) 0.4685(7) 0.0270(16) Uani 1 1 d . . . . .
H16A H 0.596098 0.616644 0.436925 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6286(3) 0.7023(3) 0.4004(7) 0.0268(15) Uani 1 1 d . . . . .
H17A H 0.658262 0.730278 0.435468 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6444(3) 0.6890(3) 0.2729(6) 0.0254(16) Uani 1 1 d . . . . .
H18A H 0.613971 0.662328 0.236783 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7051(4) 0.6590(4) 0.2711(7) 0.0293(16) Uani 1 1 d . . . . .
H19A H 0.735892 0.686197 0.304493 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7019(3) 0.6017(4) 0.3413(8) 0.0328(18) Uani 1 1 d . . . . .
H20A H 0.672517 0.574134 0.304104 0.039 Uiso 1 1 calc R U . . .
O2 O 0.5704(2) 0.7272(2) 0.4090(4) 0.0300(12) Uani 1 1 d . . . . .
C21 C 0.5659(4) 0.7824(4) 0.4569(7) 0.0347(18) Uani 1 1 d . . . . .
O3 O 0.6089(3) 0.8118(3) 0.4821(8) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.5037(5) 0.8002(4) 0.4766(8) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.488159 0.779244 0.545691 0.074 Uiso 1 1 calc R U . . .
H22B H 0.479928 0.789635 0.407642 0.074 Uiso 1 1 calc R U . . .
H22C H 0.501624 0.843366 0.489689 0.074 Uiso 1 1 calc R U . . .
O4 O 0.6473(2) 0.7451(2) 0.2104(5) 0.0300(12) Uani 1 1 d . . . . .
C23 C 0.6166(3) 0.7507(4) 0.1103(8) 0.0362(18) Uani 1 1 d . . . . .
O5 O 0.5864(3) 0.7106(3) 0.0693(6) 0.0500(17) Uani 1 1 d . . . . .
C24 C 0.6257(5) 0.8097(5) 0.0563(9) 0.060(3) Uani 1 1 d . . . . .
H24A H 0.592236 0.818981 0.004649 0.091 Uiso 1 1 calc R U . . .
H24B H 0.662390 0.809373 0.010362 0.091 Uiso 1 1 calc R U . . .
H24C H 0.628522 0.840145 0.117931 0.091 Uiso 1 1 calc R U . . .
O6 O 0.7187(2) 0.6447(2) 0.1506(5) 0.0328(13) Uani 1 1 d . . . . .
C25 C 0.7733(4) 0.6622(4) 0.1112(9) 0.0385(19) Uani 1 1 d . . . . .
O7 O 0.8076(3) 0.6914(3) 0.1691(7) 0.057(2) Uani 1 1 d . . . . .
C26 C 0.7835(4) 0.6398(4) -0.0106(9) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.813603 0.664498 -0.049066 0.068 Uiso 1 1 calc R U . . .
H26B H 0.746415 0.642009 -0.055125 0.068 Uiso 1 1 calc R U . . .
H26C H 0.797068 0.598299 -0.007497 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7604(4) 0.5699(5) 0.3536(9) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.777449 0.561459 0.275262 0.062 Uiso 0.790(7) 1 calc R U P A 1
H27B H 0.755034 0.531548 0.395601 0.062 Uiso 0.790(7) 1 calc R U P A 1
H27C H 0.757798 0.546263 0.426914 0.062 Uiso 0.210(7) 1 calc R U P A 2
H27D H 0.762223 0.540667 0.288472 0.062 Uiso 0.210(7) 1 calc R U P A 2
O8 O 0.8010(4) 0.6106(4) 0.4225(9) 0.045(2) Uani 0.790(7) 1 d . . P A 1
C28 C 0.8128(6) 0.5965(7) 0.5352(15) 0.067(4) Uani 0.790(7) 1 d . . P A 1
O9 O 0.7975(4) 0.5519(5) 0.5832(10) 0.071(3) Uani 0.790(7) 1 d . . P A 1
C29 C 0.8425(8) 0.6477(8) 0.5964(15) 0.085(6) Uani 0.790(7) 1 d . . P A 1
H29A H 0.829327 0.649239 0.678322 0.128 Uiso 0.790(7) 1 calc R U P A 1
H29B H 0.832120 0.685128 0.556946 0.128 Uiso 0.790(7) 1 calc R U P A 1
H29C H 0.885545 0.642120 0.593951 0.128 Uiso 0.790(7) 1 calc R U P A 1
O10 O 0.4246(2) 0.6825(2) 0.3973(4) 0.0282(11) Uani 1 1 d . . . . .
C30 C 0.3917(4) 0.6492(4) 0.4790(7) 0.0257(17) Uani 1 1 d . . . . .
H30A H 0.400664 0.605722 0.469410 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3256(3) 0.6603(3) 0.4562(6) 0.0223(14) Uani 1 1 d . . . . .
H31A H 0.316501 0.703642 0.467313 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3105(3) 0.6416(4) 0.3295(7) 0.0256(16) Uani 1 1 d . . . . .
H32A H 0.315682 0.597555 0.319203 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3502(3) 0.6758(3) 0.2446(6) 0.0246(15) Uani 1 1 d . . . . .
H33A H 0.342374 0.719697 0.249875 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4150(4) 0.6618(4) 0.2777(6) 0.0294(17) Uani 1 1 d . . . . .
H34A H 0.420121 0.617477 0.276687 0.035 Uiso 1 1 calc R U . . .
O11 O 0.2906(2) 0.6255(2) 0.5352(5) 0.0271(11) Uani 1 1 d . . . . .
C35 C 0.2482(3) 0.6557(4) 0.5961(7) 0.0331(18) Uani 1 1 d . . . . .
O12 O 0.2440(2) 0.7085(3) 0.5960(6) 0.0416(15) Uani 1 1 d . . . . .
C36 C 0.2112(4) 0.6135(4) 0.6637(8) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.179165 0.635421 0.702628 0.063 Uiso 1 1 calc R U . . .
H36B H 0.235565 0.593401 0.722866 0.063 Uiso 1 1 calc R U . . .
H36C H 0.194231 0.583717 0.610345 0.063 Uiso 1 1 calc R U . . .
O13 O 0.2501(2) 0.6584(2) 0.3103(5) 0.0307(12) Uani 1 1 d . . . . .
C37 C 0.2118(4) 0.6138(4) 0.2835(8) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.2272(4) 0.5633(3) 0.2768(9) 0.073(3) Uani 1 1 d . . . . .
C38 C 0.1516(4) 0.6384(5) 0.2615(10) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.124081 0.605592 0.245153 0.081 Uiso 1 1 calc R U . . .
H38B H 0.152913 0.665430 0.193836 0.081 Uiso 1 1 calc R U . . .
H38C H 0.138143 0.660403 0.330897 0.081 Uiso 1 1 calc R U . . .
O15 O 0.3407(2) 0.6549(2) 0.1276(5) 0.0283(11) Uani 1 1 d . . . . .
C39 C 0.3019(4) 0.6861(4) 0.0609(7) 0.0294(16) Uani 1 1 d . . . . .
O16 O 0.2742(3) 0.7286(3) 0.0965(5) 0.0412(14) Uani 1 1 d . . . . .
C40 C 0.2964(4) 0.6594(4) -0.0605(7) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.262787 0.631728 -0.062251 0.057 Uiso 1 1 calc R U . . .
H40B H 0.332812 0.637834 -0.080055 0.057 Uiso 1 1 calc R U . . .
H40C H 0.289931 0.691391 -0.117803 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4618(4) 0.6886(4) 0.2020(7) 0.0375(19) Uani 1 1 d . . . . .
H41A H 0.500913 0.672922 0.226200 0.045 Uiso 1 1 calc R U . . .
H41B H 0.454918 0.676679 0.119440 0.045 Uiso 1 1 calc R U . . .
O17 O 0.4621(3) 0.7538(3) 0.2104(5) 0.0414(14) Uani 1 1 d . . . . .
C42 C 0.4420(4) 0.7856(4) 0.1188(8) 0.041(2) Uani 1 1 d . . . . .
O18 O 0.4187(4) 0.7620(3) 0.0331(6) 0.0566(19) Uani 1 1 d . . . . .
C43 C 0.4523(5) 0.8505(4) 0.1334(10) 0.059(3) Uani 1 1 d . . . . .
H43A H 0.490542 0.861200 0.098664 0.089 Uiso 1 1 calc R U . . .
H43B H 0.452458 0.860453 0.217138 0.089 Uiso 1 1 calc R U . . .
H43C H 0.420656 0.872746 0.093928 0.089 Uiso 1 1 calc R U . . .
P1 P 0.500000 0.500000 0.2138(3) 0.0654(13) Uani 1 2 d S T P . .
F1 F 0.4288(3) 0.5077(4) 0.2141(6) 0.079(2) Uani 1 1 d . . . . .
F2 F 0.4951(3) 0.4494(3) 0.1142(5) 0.0686(17) Uani 1 1 d . . . . .
F3 F 0.5054(4) 0.5505(4) 0.3141(5) 0.106(3) Uani 1 1 d . . . . .
P2 P 0.6018(3) 0.9790(2) 0.0541(9) 0.079(3) Uani 0.5 1 d . . P . .
F4 F 0.5786(8) 0.9382(9) 0.1638(18) 0.115(7) Uani 0.5 1 d . . P . .
F5 F 0.6219(8) 1.0133(8) -0.0599(17) 0.101(6) Uani 0.5 1 d . . P . .
F6 F 0.5694(5) 0.9379(6) -0.0367(15) 0.074(2) Uani 0.5 1 d . . P . .
F7 F 0.6568(5) 0.9385(6) 0.0405(15) 0.074(2) Uani 0.5 1 d . . P . .
F8 F 0.6286(5) 1.0088(6) 0.1620(14) 0.074(2) Uani 0.5 1 d . . P . .
F9 F 0.5444(6) 1.0176(6) 0.0640(15) 0.074(2) Uani 0.5 1 d . . P . .
O8B O 0.8054(15) 0.5930(16) 0.356(3) 0.045(2) Uani 0.210(7) 1 d . . P A 2
C28B C 0.851(2) 0.592(3) 0.266(6) 0.067(4) Uani 0.210(7) 1 d . . P A 2
O9B O 0.8450(16) 0.5628(19) 0.171(4) 0.071(3) Uani 0.210(7) 1 d . . P A 2
C29B C 0.931(3) 0.616(3) 0.241(5) 0.085(6) Uani 0.210(7) 1 d . . P A 2
H29D H 0.944556 0.640197 0.307627 0.128 Uiso 0.210(7) 1 calc R U P A 2
H29E H 0.956059 0.580403 0.234128 0.128 Uiso 0.210(7) 1 calc R U P A 2
H29F H 0.933673 0.639508 0.168797 0.128 Uiso 0.210(7) 1 calc R U P A 2




#--------------MOLECULAR GEOMETRY------------------
_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 C1 1.996(8) . ?
Pt1 C4 2.017(7) . ?
Pt1 S1 2.361(2) . ?
Pt1 S1 2.370(2) 2_665 ?
C1 N2 1.338(10) . ?
C1 N1 1.366(10) . ?
N1 C2 1.376(11) . ?
N1 C7 1.472(11) . ?
C2 C3 1.338(12) . ?
C2 H2A 0.9500 . ?
C3 N2 1.406(10) . ?
C3 H3A 0.9500 . ?
N2 C16 1.443(10) . ?
C4 N3 1.335(9) . ?
C4 N4 1.359(9) . ?
N3 C5 1.396(10) . ?
N3 C8 1.481(9) . ?
C5 C6 1.338(10) . ?
C5 H5A 0.9500 . ?
C6 N4 1.386(10) . ?
C6 H6A 0.9500 . ?
N4 C30 1.456(10) . ?
C7 C8 1.520(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S1 C9 1.812(7) . ?
C9 C10 1.360(11) . ?
C9 C14 1.408(10) . ?
C10 C11 1.380(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(12) . ?
C12 C15 1.543(10) . ?
C13 C14 1.366(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 C16 1.428(9) . ?
O1 C20 1.439(10) . ?
C16 C17 1.533(11) . ?
C16 H16A 1.0000 . ?
C17 O2 1.430(9) . ?
C17 C18 1.525(10) . ?
C17 H17A 1.0000 . ?
C18 O4 1.444(9) . ?
C18 C19 1.528(11) . ?
C18 H18A 1.0000 . ?
C19 O6 1.442(10) . ?
C19 C20 1.514(12) . ?
C19 H19A 1.0000 . ?
C20 C27 1.507(12) . ?
C20 H20A 1.0000 . ?
O2 C21 1.355(9) . ?
C21 O3 1.208(11) . ?
C21 C22 1.479(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O4 C23 1.339(10) . ?
C23 O5 1.222(10) . ?
C23 C24 1.472(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O6 C25 1.370(9) . ?
C25 O7 1.209(11) . ?
C25 C26 1.492(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O8B 1.14(4) . ?
C27 O8 1.513(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
O8 C28 1.349(18) . ?
C28 O9 1.189(16) . ?
C28 C29 1.50(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O10 C30 1.406(9) . ?
O10 C34 1.455(9) . ?
C30 C31 1.535(10) . ?
C30 H30A 1.0000 . ?
C31 O11 1.429(9) . ?
C31 C32 1.541(10) . ?
C31 H31A 1.0000 . ?
C32 O13 1.432(9) . ?
C32 C33 1.525(11) . ?
C32 H32A 1.0000 . ?
C33 O15 1.429(9) . ?
C33 C34 1.543(10) . ?
C33 H33A 1.0000 . ?
C34 C41 1.490(12) . ?
C34 H34A 1.0000 . ?
O11 C35 1.362(9) . ?
C35 O12 1.187(10) . ?
C35 C36 1.478(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.356(10) . ?
C37 O14 1.185(12) . ?
C37 C38 1.488(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O15 C39 1.354(9) . ?
C39 O16 1.210(10) . ?
C39 C40 1.511(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O17 1.463(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O17 C42 1.342(11) . ?
C42 O18 1.227(11) . ?
C42 C43 1.482(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
P1 F2 1.607(6) . ?
P1 F2 1.607(6) 2_665 ?
P1 F3 1.611(7) 2_665 ?
P1 F3 1.611(7) . ?
P1 F1 1.617(8) . ?
P1 F1 1.617(8) 2_665 ?
P2 F8 1.524(16) . ?
P2 F7 1.545(13) . ?
P2 F9 1.562(13) . ?
P2 F6 1.567(15) . ?
P2 F5 1.574(18) . ?
P2 F4 1.64(2) . ?
O8B C28B 1.44(7) . ?
C28B O9B 1.28(8) . ?
C28B C29B 1.91(8) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 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
C1 Pt1 C4 88.3(3) . . ?
C1 Pt1 S1 91.9(2) . . ?
C4 Pt1 S1 174.8(2) . . ?
C1 Pt1 S1 174.5(2) . 2_665 ?
C4 Pt1 S1 95.3(2) . 2_665 ?
S1 Pt1 S1 84.12(7) . 2_665 ?
N2 C1 N1 105.5(7) . . ?
N2 C1 Pt1 133.5(5) . . ?
N1 C1 Pt1 121.1(6) . . ?
C1 N1 C2 110.8(7) . . ?
C1 N1 C7 120.7(7) . . ?
C2 N1 C7 128.5(7) . . ?
C3 C2 N1 106.6(7) . . ?
C3 C2 H2A 126.7 . . ?
N1 C2 H2A 126.7 . . ?
C2 C3 N2 107.4(8) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
C1 N2 C3 109.7(7) . . ?
C1 N2 C16 124.7(6) . . ?
C3 N2 C16 125.5(7) . . ?
N3 C4 N4 105.4(6) . . ?
N3 C4 Pt1 126.8(6) . . ?
N4 C4 Pt1 127.6(5) . . ?
C4 N3 C5 110.7(6) . . ?
C4 N3 C8 131.8(7) . . ?
C5 N3 C8 117.1(6) . . ?
C6 C5 N3 106.6(7) . . ?
C6 C5 H5A 126.7 . . ?
N3 C5 H5A 126.7 . . ?
C5 C6 N4 107.1(7) . . ?
C5 C6 H6A 126.4 . . ?
N4 C6 H6A 126.4 . . ?
C4 N4 C6 110.1(6) . . ?
C4 N4 C30 124.6(6) . . ?
C6 N4 C30 125.2(6) . . ?
N1 C7 C8 112.8(7) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C7 117.1(6) . . ?
N3 C8 H8A 108.0 . . ?
C7 C8 H8A 108.0 . . ?
N3 C8 H8B 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C9 S1 Pt1 100.9(3) . . ?
C9 S1 Pt1 104.1(3) . 2_665 ?
Pt1 S1 Pt1 92.25(6) . 2_665 ?
C10 C9 C14 118.3(7) . . ?
C10 C9 S1 120.7(6) . . ?
C14 C9 S1 120.9(6) . . ?
C9 C10 C11 120.7(8) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 C15 119.9(8) . . ?
C11 C12 C15 121.4(8) . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 121.5(8) . . ?
C13 C14 H14A 119.3 . . ?
C9 C14 H14A 119.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O1 C20 113.7(6) . . ?
O1 C16 N2 105.5(6) . . ?
O1 C16 C17 110.5(6) . . ?
N2 C16 C17 111.3(6) . . ?
O1 C16 H16A 109.8 . . ?
N2 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O2 C17 C18 110.9(6) . . ?
O2 C17 C16 106.9(6) . . ?
C18 C17 C16 108.4(6) . . ?
O2 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
C16 C17 H17A 110.2 . . ?
O4 C18 C17 108.1(6) . . ?
O4 C18 C19 109.6(6) . . ?
C17 C18 C19 108.0(6) . . ?
O4 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O6 C19 C20 109.0(6) . . ?
O6 C19 C18 107.5(6) . . ?
C20 C19 C18 108.9(6) . . ?
O6 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
O1 C20 C27 104.5(7) . . ?
O1 C20 C19 110.2(6) . . ?
C27 C20 C19 114.0(7) . . ?
O1 C20 H20A 109.3 . . ?
C27 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 O2 C17 116.8(6) . . ?
O3 C21 O2 122.3(8) . . ?
O3 C21 C22 125.5(8) . . ?
O2 C21 C22 112.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O4 C18 118.6(6) . . ?
O5 C23 O4 123.1(8) . . ?
O5 C23 C24 125.3(8) . . ?
O4 C23 C24 111.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O6 C19 116.1(7) . . ?
O7 C25 O6 123.5(8) . . ?
O7 C25 C26 126.2(8) . . ?
O6 C25 C26 110.3(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O8B C27 C20 125(2) . . ?
C20 C27 O8 107.1(8) . . ?
C20 C27 H27A 110.3 . . ?
O8 C27 H27A 110.3 . . ?
C20 C27 H27B 110.3 . . ?
O8 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
O8B C27 H27C 106.2 . . ?
C20 C27 H27C 106.2 . . ?
O8B C27 H27D 106.2 . . ?
C20 C27 H27D 106.2 . . ?
H27C C27 H27D 106.4 . . ?
C28 O8 C27 118.1(9) . . ?
O9 C28 O8 125.3(15) . . ?
O9 C28 C29 123.9(16) . . ?
O8 C28 C29 110.5(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O10 C34 111.8(6) . . ?
O10 C30 N4 108.1(6) . . ?
O10 C30 C31 108.4(6) . . ?
N4 C30 C31 111.2(6) . . ?
O10 C30 H30A 109.7 . . ?
N4 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
O11 C31 C30 110.1(6) . . ?
O11 C31 C32 108.6(6) . . ?
C30 C31 C32 109.2(6) . . ?
O11 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
O13 C32 C33 109.3(6) . . ?
O13 C32 C31 106.4(6) . . ?
C33 C32 C31 109.1(6) . . ?
O13 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O15 C33 C32 109.8(6) . . ?
O15 C33 C34 107.6(6) . . ?
C32 C33 C34 107.5(6) . . ?
O15 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O10 C34 C41 107.9(7) . . ?
O10 C34 C33 107.8(6) . . ?
C41 C34 C33 116.7(7) . . ?
O10 C34 H34A 108.0 . . ?
C41 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
C35 O11 C31 116.0(6) . . ?
O12 C35 O11 123.5(8) . . ?
O12 C35 C36 126.2(8) . . ?
O11 C35 C36 110.2(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O13 C32 116.7(6) . . ?
O14 C37 O13 122.0(9) . . ?
O14 C37 C38 127.6(9) . . ?
O13 C37 C38 110.4(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O15 C33 116.8(6) . . ?
O16 C39 O15 123.6(7) . . ?
O16 C39 C40 125.0(7) . . ?
O15 C39 C40 111.3(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 C34 111.5(7) . . ?
O17 C41 H41A 109.3 . . ?
C34 C41 H41A 109.3 . . ?
O17 C41 H41B 109.3 . . ?
C34 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C42 O17 C41 118.5(7) . . ?
O18 C42 O17 122.3(9) . . ?
O18 C42 C43 125.4(9) . . ?
O17 C42 C43 112.3(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F2 P1 F2 90.1(5) . 2_665 ?
F2 P1 F3 90.1(4) . 2_665 ?
F2 P1 F3 179.5(4) 2_665 2_665 ?
F2 P1 F3 179.5(4) . . ?
F2 P1 F3 90.1(4) 2_665 . ?
F3 P1 F3 89.7(6) 2_665 . ?
F2 P1 F1 90.5(4) . . ?
F2 P1 F1 89.7(4) 2_665 . ?
F3 P1 F1 89.9(4) 2_665 . ?
F3 P1 F1 89.9(4) . . ?
F2 P1 F1 89.7(4) . 2_665 ?
F2 P1 F1 90.5(4) 2_665 2_665 ?
F3 P1 F1 89.9(4) 2_665 2_665 ?
F3 P1 F1 89.9(4) . 2_665 ?
F1 P1 F1 179.8(5) . 2_665 ?
F8 P2 F7 91.1(8) . . ?
F8 P2 F9 91.7(8) . . ?
F7 P2 F9 177.1(9) . . ?
F8 P2 F6 167.3(10) . . ?
F7 P2 F6 88.0(7) . . ?
F9 P2 F6 89.1(8) . . ?
F8 P2 F5 109.7(9) . . ?
F7 P2 F5 88.4(10) . . ?
F9 P2 F5 91.7(10) . . ?
F6 P2 F5 83.0(10) . . ?
F8 P2 F4 75.8(10) . . ?
F7 P2 F4 90.3(11) . . ?
F9 P2 F4 89.3(10) . . ?
F6 P2 F4 91.5(9) . . ?
F5 P2 F4 174.3(11) . . ?
C27 O8B C28B 128(4) . . ?
O9B C28B O8B 122(4) . . ?
O9B C28B C29B 97(5) . . ?
O8B C28B C29B 141(5) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 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
N2 C1 N1 C2 -0.5(9) . . . . ?
Pt1 C1 N1 C2 -180.0(5) . . . . ?
N2 C1 N1 C7 -179.9(7) . . . . ?
Pt1 C1 N1 C7 0.6(10) . . . . ?
C1 N1 C2 C3 0.0(10) . . . . ?
C7 N1 C2 C3 179.3(8) . . . . ?
N1 C2 C3 N2 0.5(10) . . . . ?
N1 C1 N2 C3 0.9(8) . . . . ?
Pt1 C1 N2 C3 -179.8(6) . . . . ?
N1 C1 N2 C16 177.2(7) . . . . ?
Pt1 C1 N2 C16 -3.5(12) . . . . ?
C2 C3 N2 C1 -0.9(9) . . . . ?
C2 C3 N2 C16 -177.2(7) . . . . ?
N4 C4 N3 C5 1.1(9) . . . . ?
Pt1 C4 N3 C5 176.7(6) . . . . ?
N4 C4 N3 C8 174.6(8) . . . . ?
Pt1 C4 N3 C8 -9.8(13) . . . . ?
C4 N3 C5 C6 -0.9(10) . . . . ?
C8 N3 C5 C6 -175.4(7) . . . . ?
N3 C5 C6 N4 0.3(9) . . . . ?
N3 C4 N4 C6 -0.9(9) . . . . ?
Pt1 C4 N4 C6 -176.5(6) . . . . ?
N3 C4 N4 C30 178.5(7) . . . . ?
Pt1 C4 N4 C30 2.9(11) . . . . ?
C5 C6 N4 C4 0.4(9) . . . . ?
C5 C6 N4 C30 -179.1(7) . . . . ?
C1 N1 C7 C8 -82.8(9) . . . . ?
C2 N1 C7 C8 97.9(9) . . . . ?
C4 N3 C8 C7 20.9(14) . . . . ?
C5 N3 C8 C7 -165.9(8) . . . . ?
N1 C7 C8 N3 51.7(10) . . . . ?
Pt1 S1 C9 C10 -111.2(7) . . . . ?
Pt1 S1 C9 C10 153.7(6) 2_665 . . . ?
Pt1 S1 C9 C14 66.1(7) . . . . ?
Pt1 S1 C9 C14 -29.0(7) 2_665 . . . ?
C14 C9 C10 C11 -0.1(12) . . . . ?
S1 C9 C10 C11 177.3(6) . . . . ?
C9 C10 C11 C12 0.1(13) . . . . ?
C10 C11 C12 C13 0.4(13) . . . . ?
C10 C11 C12 C15 179.8(9) . . . . ?
C11 C12 C13 C14 -0.8(13) . . . . ?
C15 C12 C13 C14 179.8(8) . . . . ?
C12 C13 C14 C9 0.8(13) . . . . ?
C10 C9 C14 C13 -0.4(12) . . . . ?
S1 C9 C14 C13 -177.7(7) . . . . ?
C20 O1 C16 N2 -178.5(6) . . . . ?
C20 O1 C16 C17 -58.2(8) . . . . ?
C1 N2 C16 O1 -116.1(8) . . . . ?
C3 N2 C16 O1 59.6(9) . . . . ?
C1 N2 C16 C17 124.1(8) . . . . ?
C3 N2 C16 C17 -60.2(10) . . . . ?
O1 C16 C17 O2 177.5(6) . . . . ?
N2 C16 C17 O2 -65.7(8) . . . . ?
O1 C16 C17 C18 57.9(8) . . . . ?
N2 C16 C17 C18 174.7(6) . . . . ?
O2 C17 C18 O4 65.2(7) . . . . ?
C16 C17 C18 O4 -177.8(6) . . . . ?
O2 C17 C18 C19 -176.3(6) . . . . ?
C16 C17 C18 C19 -59.2(8) . . . . ?
O4 C18 C19 O6 -64.4(7) . . . . ?
C17 C18 C19 O6 178.0(6) . . . . ?
O4 C18 C19 C20 177.6(6) . . . . ?
C17 C18 C19 C20 60.1(8) . . . . ?
C16 O1 C20 C27 -178.5(7) . . . . ?
C16 O1 C20 C19 58.5(8) . . . . ?
O6 C19 C20 O1 -175.6(6) . . . . ?
C18 C19 C20 O1 -58.6(8) . . . . ?
O6 C19 C20 C27 67.2(9) . . . . ?
C18 C19 C20 C27 -175.8(7) . . . . ?
C18 C17 O2 C21 -120.1(7) . . . . ?
C16 C17 O2 C21 121.9(7) . . . . ?
C17 O2 C21 O3 6.2(12) . . . . ?
C17 O2 C21 C22 -172.0(7) . . . . ?
C17 C18 O4 C23 -128.7(7) . . . . ?
C19 C18 O4 C23 113.8(7) . . . . ?
C18 O4 C23 O5 -0.2(12) . . . . ?
C18 O4 C23 C24 -178.4(8) . . . . ?
C20 C19 O6 C25 -111.8(7) . . . . ?
C18 C19 O6 C25 130.3(7) . . . . ?
C19 O6 C25 O7 -4.9(13) . . . . ?
C19 O6 C25 C26 174.8(7) . . . . ?
O1 C20 C27 O8B -90(3) . . . . ?
C19 C20 C27 O8B 30(3) . . . . ?
O1 C20 C27 O8 -56.7(9) . . . . ?
C19 C20 C27 O8 63.7(9) . . . . ?
C20 C27 O8 C28 106.1(12) . . . . ?
C27 O8 C28 O9 6(2) . . . . ?
C27 O8 C28 C29 -167.9(12) . . . . ?
C34 O10 C30 N4 174.1(6) . . . . ?
C34 O10 C30 C31 -65.2(7) . . . . ?
C4 N4 C30 O10 -92.0(8) . . . . ?
C6 N4 C30 O10 87.4(9) . . . . ?
C4 N4 C30 C31 149.1(7) . . . . ?
C6 N4 C30 C31 -31.6(10) . . . . ?
O10 C30 C31 O11 178.0(6) . . . . ?
N4 C30 C31 O11 -63.2(8) . . . . ?
O10 C30 C31 C32 58.9(8) . . . . ?
N4 C30 C31 C32 177.6(6) . . . . ?
O11 C31 C32 O13 65.4(7) . . . . ?
C30 C31 C32 O13 -174.5(6) . . . . ?
O11 C31 C32 C33 -176.7(6) . . . . ?
C30 C31 C32 C33 -56.7(8) . . . . ?
O13 C32 C33 O15 -69.5(7) . . . . ?
C31 C32 C33 O15 174.5(6) . . . . ?
O13 C32 C33 C34 173.7(6) . . . . ?
C31 C32 C33 C34 57.7(8) . . . . ?
C30 O10 C34 C41 -166.1(6) . . . . ?
C30 O10 C34 C33 67.0(8) . . . . ?
O15 C33 C34 O10 -179.4(6) . . . . ?
C32 C33 C34 O10 -61.2(8) . . . . ?
O15 C33 C34 C41 59.0(9) . . . . ?
C32 C33 C34 C41 177.2(7) . . . . ?
C30 C31 O11 C35 128.6(7) . . . . ?
C32 C31 O11 C35 -111.9(7) . . . . ?
C31 O11 C35 O12 -8.5(11) . . . . ?
C31 O11 C35 C36 173.6(6) . . . . ?
C33 C32 O13 C37 122.5(7) . . . . ?
C31 C32 O13 C37 -119.8(7) . . . . ?
C32 O13 C37 O14 0.4(13) . . . . ?
C32 O13 C37 C38 -177.7(7) . . . . ?
C32 C33 O15 C39 95.6(7) . . . . ?
C34 C33 O15 C39 -147.7(7) . . . . ?
C33 O15 C39 O16 -2.6(11) . . . . ?
C33 O15 C39 C40 179.7(7) . . . . ?
O10 C34 C41 O17 -56.2(8) . . . . ?
C33 C34 C41 O17 65.3(9) . . . . ?
C34 C41 O17 C42 -107.7(8) . . . . ?
C41 O17 C42 O18 6.5(12) . . . . ?
C41 O17 C42 C43 -172.4(7) . . . . ?
C20 C27 O8B C28B -109(4) . . . . ?
C27 O8B C28B O9B -1(7) . . . . ?
C27 O8B C28B C29B -171(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A O7 0.95 2.56 3.177(10) 122.5 4_466 yes
C5 H5A O18 0.95 2.46 3.254(10) 140.8 1_556 yes
C6 H6A O12 0.95 2.57 3.226(9) 126.4 . yes
C7 H7A O5 0.99 2.36 3.126(10) 133.2 1_556 yes
C10 H10A O9^a 0.95 2.61 3.326(13) 132.4 . yes
C17 H17A O12 1.00 2.40 3.283(9) 147.0 4_566 yes
C19 H19A O12 1.00 2.62 3.445(10) 139.6 4_566 yes
C22 H22B O17 0.98 2.42 3.340(11) 156.3 . yes
C24 H24C F4 0.98 2.52 3.30(2) 136.4 . yes
C24 H24C F7 0.98 2.46 2.974(17) 112.5 . yes
C26 H26A O16 0.98 2.61 3.112(11) 111.9 4_565 yes
C26 H26C O9B^b 0.98 2.44 3.03(4) 118.6 . yes
C27 H27D^b O14 0.99 2.34 3.121(13) 134.7 2_665 yes
C30 H30A S1 1.00 2.64 3.508(8) 145.4 2_665 yes
C34 H34A F1 1.00 2.57 3.541(12) 164.4 . yes
C34 H34A F3 1.00 2.48 3.250(10) 133.6 . yes
C38 H38C O3 0.98 2.31 3.271(14) 165.0 4_466 yes





####################################################################### 
# 
# 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_PtC4STol
_database_code_depnum_ccdc_archive 'CCDC 2518862'
loop_
_audit_author_name
_audit_author_address
'Tanaka R.'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2025-12-26 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_date             2025-3-11
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C98 H114 N8 O36 Pt2 S2, 2(P F6), 2(C H2 Cl2), 5(H2 O) [+ solvent]'
_chemical_formula_sum            
'C100 H128 Cl4 F12 N8 O41 P2 Pt2 S2 [+ solvent]'
_chemical_formula_weight         2984.14

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.7862(2)
_cell_length_b                   32.9435(5)
_cell_length_c                   13.9227(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5185(12)
_cell_angle_gamma                90
_cell_volume                     6320.99(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55080
_cell_measurement_theta_min      2.1620
_cell_measurement_theta_max      29.2360

_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Immersion oil and placed in N2 stream at 100(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             3012
_exptl_special_details           ?

_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_T_min  0.61335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.563
_oxdiff_exptl_absorpt_empirical_full_max 2.254
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000


_diffrn_reflns_number            69528
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.980

_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00 180.00  360
  4  ω   -120.00  60.00   0.50    4.00    --  -30.00  45.00 270.00  360
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             27985
_reflns_number_gt                26343
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+17.3091P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         27985
_refine_ls_number_parameters     1592
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.973

_refine_ls_abs_structure_details 
;
 Flack x determined using 11277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_chemical_absolute_configuration ad

_refine_diff_density_max         3.998
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.147

_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.
;


#---------ATOMIC TYPES, 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_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 0.12208(3) 0.69976(2) 0.45654(2) 0.02707(10) Uani 1 1 d . . . . .
Pt2 Pt 0.11490(2) 0.80015(2) 0.46383(2) 0.02343(9) Uani 1 1 d . . . . .
S1 S 0.00951(14) 0.74816(9) 0.50077(14) 0.0243(4) Uani 1 1 d . . . . .
S2 S 0.15897(14) 0.75149(9) 0.35159(14) 0.0258(4) Uani 1 1 d . . . . .
C1 C -0.0108(7) 0.7475(4) 0.6249(6) 0.0283(17) Uani 1 1 d . . . . .
C2 C 0.0656(7) 0.7437(3) 0.6909(6) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.130664 0.743809 0.670095 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0459(9) 0.7397(3) 0.7881(7) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.097619 0.737740 0.834378 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0498(9) 0.7387(3) 0.8169(7) 0.037(2) Uani 1 1 d . . . . .
C5 C -0.1234(8) 0.7433(4) 0.7520(7) 0.042(3) Uani 1 1 d . . . . .
H3 H -0.188465 0.744178 0.772726 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1038(7) 0.7469(4) 0.6537(7) 0.0326(19) Uani 1 1 d . . . . .
H4 H -0.155675 0.748850 0.607706 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0700(11) 0.7329(4) 0.9209(8) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.043829 0.755898 0.957792 0.077 Uiso 1 1 calc R U . . .
H6 H -0.039152 0.707727 0.943805 0.077 Uiso 1 1 calc R U . . .
H7 H -0.140214 0.731124 0.929315 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2842(6) 0.7517(4) 0.3300(6) 0.0284(16) Uani 1 1 d . . . . .
C9 C 0.3543(8) 0.7588(4) 0.4018(8) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.335454 0.762419 0.466368 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4494(8) 0.7606(4) 0.3798(9) 0.051(4) Uani 1 1 d . . . . .
H9 H 0.497134 0.764744 0.429225 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4769(7) 0.7564(4) 0.2864(8) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.4085(6) 0.7482(4) 0.2165(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.427798 0.743927 0.152318 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3121(7) 0.7461(4) 0.2381(6) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.264944 0.740803 0.188784 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5801(8) 0.7607(4) 0.2636(10) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.606160 0.785438 0.293730 0.081 Uiso 1 1 calc R U . . .
H13 H 0.586551 0.762501 0.193767 0.081 Uiso 1 1 calc R U . . .
H14 H 0.616204 0.737107 0.288036 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0779(10) 0.6623(4) 0.5573(8) 0.039(3) Uani 1 1 d . . . . .
N1 N 0.1205(8) 0.6532(3) 0.6417(7) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.0583(13) 0.6314(4) 0.6959(10) 0.057(4) Uani 1 1 d . . . . .
H15 H 0.072069 0.621302 0.758636 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0228(14) 0.6267(4) 0.6477(10) 0.059(4) Uani 1 1 d . . . . .
H16 H -0.079556 0.613257 0.668209 0.071 Uiso 1 1 calc R U . . .
N2 N -0.0091(8) 0.6455(3) 0.5603(7) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.2156(10) 0.6657(4) 0.6749(9) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.213445 0.672649 0.743949 0.056 Uiso 1 1 calc R U . . .
H18 H 0.234804 0.690324 0.639527 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2885(12) 0.6339(4) 0.6614(9) 0.056(4) Uani 1 1 d . . . . .
C20 C 0.2968(15) 0.6028(5) 0.7294(11) 0.076(5) Uani 1 1 d . . . . .
H19 H 0.255952 0.602533 0.783313 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3639(17) 0.5726(6) 0.7184(14) 0.091(7) Uani 1 1 d . . . . .
H20 H 0.367420 0.551300 0.764233 0.109 Uiso 1 1 calc R U . . .
C22 C 0.4249(13) 0.5723(5) 0.6446(13) 0.075(5) Uani 1 1 d . . . . .
H21 H 0.470134 0.550808 0.637303 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4201(12) 0.6040(5) 0.5797(12) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.464850 0.604944 0.529053 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3519(10) 0.6341(5) 0.5871(10) 0.056(3) Uani 1 1 d . . . . .
C25 C 0.3541(12) 0.6662(5) 0.5116(10) 0.061(4) Uani 1 1 d . . . . .
H23 H 0.422260 0.672755 0.497095 0.073 Uiso 1 1 calc R U . . .
H24 H 0.322949 0.691217 0.535565 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2113(9) 0.6617(4) 0.3966(8) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.3020(9) 0.6521(4) 0.4224(8) 0.056(3) Uani 1 1 d . . . . .
C27 C 0.3455(15) 0.6279(7) 0.3561(12) 0.089(7) Uani 1 1 d . . . . .
H25 H 0.410922 0.618823 0.356701 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2774(12) 0.6200(6) 0.2920(10) 0.068(5) Uani 1 1 d . . . . .
H26 H 0.284165 0.602517 0.238296 0.081 Uiso 1 1 calc R U . . .
N4 N 0.1954(9) 0.6403(3) 0.3137(7) 0.045(3) Uani 1 1 d . . . . .
O1 O -0.1616(6) 0.6685(2) 0.5168(7) 0.049(2) Uani 1 1 d . . . . .
C29 C -0.0800(11) 0.6483(3) 0.4843(10) 0.049(3) Uani 1 1 d . . . . .
H27 H -0.051965 0.664883 0.431641 0.059 Uiso 1 1 calc R U . . .
C30 C -0.1092(11) 0.6074(4) 0.4426(10) 0.051(3) Uani 1 1 d . . . . .
H28 H -0.138421 0.590257 0.493523 0.061 Uiso 1 1 calc R U . . .
C31 C -0.1805(10) 0.6133(4) 0.3621(11) 0.053(3) Uani 1 1 d . . . . .
H29 H -0.148407 0.626365 0.306345 0.063 Uiso 1 1 calc R U . . .
C32 C -0.2624(11) 0.6403(5) 0.3973(12) 0.060(4) Uani 1 1 d . . . . .
H30 H -0.304269 0.625069 0.442427 0.072 Uiso 1 1 calc R U . . .
C33 C -0.2269(10) 0.6782(4) 0.4418(12) 0.059(4) Uani 1 1 d . . . . .
H31 H -0.193142 0.694919 0.392811 0.070 Uiso 1 1 calc R U . . .
O2 O -0.0258(7) 0.5889(2) 0.4094(6) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.0159(15) 0.5601(4) 0.4661(11) 0.066(4) Uani 1 1 d . . . . .
C35 C 0.1101(13) 0.5494(4) 0.4320(11) 0.065(4) Uani 1 1 d . . . . .
H32 H 0.157838 0.569605 0.454124 0.097 Uiso 1 1 calc R U . . .
H33 H 0.108024 0.548614 0.361636 0.097 Uiso 1 1 calc R U . . .
H34 H 0.128651 0.522613 0.457098 0.097 Uiso 1 1 calc R U . . .
O3 O -0.0238(12) 0.5469(3) 0.5328(10) 0.094(4) Uani 1 1 d . . . . .
O4 O -0.2176(7) 0.5749(3) 0.3354(7) 0.057(2) Uani 1 1 d . . . . .
C36 C -0.2294(13) 0.5678(5) 0.2394(14) 0.072(4) Uani 1 1 d . . . . .
O5 O -0.2027(12) 0.5903(4) 0.1798(10) 0.095(5) Uani 1 1 d . . . . .
C37 C -0.2797(14) 0.5290(5) 0.2256(14) 0.076(5) Uani 1 1 d . . . . .
H35 H -0.343693 0.533773 0.195510 0.114 Uiso 1 1 calc R U . . .
H36 H -0.287331 0.515778 0.288020 0.114 Uiso 1 1 calc R U . . .
H37 H -0.241566 0.511434 0.184081 0.114 Uiso 1 1 calc R U . . .
O6 O -0.3158(7) 0.6506(3) 0.3113(9) 0.072(3) Uani 1 1 d D . . . .
C38 C -0.4110(15) 0.6447(8) 0.326(2) 0.062(6) Uani 0.599(14) 1 d D U P A 1
O7 O -0.4512(13) 0.6423(7) 0.3983(18) 0.083(5) Uani 0.599(14) 1 d . U P A 1
C39 C -0.457(3) 0.6520(9) 0.225(2) 0.074(7) Uani 0.599(14) 1 d . U P A 1
H38 H -0.524441 0.660419 0.230600 0.111 Uiso 0.599(14) 1 calc R U P A 1
H39 H -0.453869 0.626916 0.187200 0.111 Uiso 0.599(14) 1 calc R U P A 1
H40 H -0.420523 0.673414 0.192268 0.111 Uiso 0.599(14) 1 calc R U P A 1
C40 C -0.3051(11) 0.7027(4) 0.4849(15) 0.076(5) Uani 1 1 d . . . . .
H41 H -0.279543 0.729498 0.505115 0.091 Uiso 1 1 calc R U . . .
H42 H -0.358511 0.707005 0.437050 0.091 Uiso 1 1 calc R U . . .
O8 O -0.3406(9) 0.6811(4) 0.5668(12) 0.090(4) Uani 1 1 d . . . . .
C41 C -0.3978(9) 0.6977(6) 0.6166(10) 0.068(4) Uani 1 1 d . U . . .
O9 O -0.4514(15) 0.7241(6) 0.5890(13) 0.141(7) Uani 1 1 d . U . . .
C42 C -0.418(2) 0.6706(7) 0.7014(12) 0.110(8) Uani 1 1 d . U . . .
H43 H -0.472133 0.681769 0.737213 0.165 Uiso 1 1 calc R U . . .
H44 H -0.360120 0.669039 0.743528 0.165 Uiso 1 1 calc R U . . .
H45 H -0.435076 0.643308 0.678314 0.165 Uiso 1 1 calc R U . . .
O10 O 0.1100(8) 0.5985(3) 0.2230(6) 0.053(2) Uani 1 1 d . . . . .
C43 C 0.1059(10) 0.6361(4) 0.2655(8) 0.039(3) Uani 1 1 d . . . . .
H46 H 0.054344 0.635329 0.314711 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0803(8) 0.6694(3) 0.1946(7) 0.033(2) Uani 1 1 d . . . . .
H47 H 0.112655 0.695582 0.212263 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0999(8) 0.6573(3) 0.0925(7) 0.033(2) Uani 1 1 d . . . . .
H48 H 0.071719 0.678312 0.048047 0.040 Uiso 1 1 calc R U . . .
C46 C 0.0562(9) 0.6165(3) 0.0668(8) 0.041(3) Uani 1 1 d . . . . .
H49 H 0.100873 0.601194 0.024427 0.049 Uiso 1 1 calc R U . . .
C47 C 0.0360(11) 0.5922(3) 0.1529(8) 0.049(3) Uani 1 1 d . . . . .
H50 H -0.026436 0.601905 0.179531 0.059 Uiso 1 1 calc R U . . .
O11 O -0.0234(5) 0.6720(2) 0.2002(5) 0.0355(15) Uani 1 1 d . . . . .
C48 C -0.0651(7) 0.7054(3) 0.1615(6) 0.033(2) Uani 1 1 d . . . . .
O12 O -0.0217(5) 0.7343(2) 0.1409(5) 0.0358(15) Uani 1 1 d . . . . .
C49 C -0.1717(9) 0.6975(5) 0.1486(8) 0.043(3) Uani 1 1 d . . . . .
H51 H -0.202540 0.698745 0.211208 0.065 Uiso 1 1 calc R U . . .
H52 H -0.181920 0.670587 0.120335 0.065 Uiso 1 1 calc R U . . .
H53 H -0.200506 0.718177 0.105933 0.065 Uiso 1 1 calc R U . . .
O13 O 0.2034(6) 0.6577(2) 0.0859(5) 0.0394(17) Uani 1 1 d . . . . .
C50 C 0.2370(9) 0.6613(4) -0.0044(9) 0.042(3) Uani 1 1 d . . . . .
O14 O 0.1833(6) 0.6612(3) -0.0724(5) 0.0444(18) Uani 1 1 d . . . . .
C51 C 0.3419(9) 0.6652(4) -0.0066(9) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.365327 0.653722 -0.066630 0.072 Uiso 1 1 calc R U . . .
H55 H 0.371530 0.650665 0.048084 0.072 Uiso 1 1 calc R U . . .
H56 H 0.359735 0.694010 -0.002792 0.072 Uiso 1 1 calc R U . . .
O15 O -0.0320(6) 0.6251(3) 0.0158(6) 0.0448(19) Uani 1 1 d . . . . .
C52 C -0.0483(12) 0.6073(5) -0.0698(9) 0.058(4) Uani 1 1 d . . . . .
O16 O 0.0068(10) 0.5840(4) -0.1031(7) 0.077(3) Uani 1 1 d . . . . .
C53 C -0.1359(14) 0.6213(6) -0.1151(12) 0.082(5) Uani 1 1 d . . . . .
H57 H -0.125641 0.648410 -0.141943 0.124 Uiso 1 1 calc R U . . .
H58 H -0.187154 0.622500 -0.067754 0.124 Uiso 1 1 calc R U . . .
H59 H -0.155249 0.602559 -0.166859 0.124 Uiso 1 1 calc R U . . .
C54 C 0.0268(13) 0.5473(4) 0.1341(9) 0.058(4) Uani 1 1 d . . . . .
H60 H -0.018418 0.542129 0.079010 0.070 Uiso 1 1 calc R U . . .
H61 H 0.090723 0.535384 0.119792 0.070 Uiso 1 1 calc R U . . .
O17 O -0.0103(10) 0.5302(3) 0.2208(7) 0.071(3) Uani 1 1 d . . . . .
C55 C -0.0392(14) 0.4917(4) 0.2162(11) 0.067(4) Uani 1 1 d . . . . .
O18 O -0.0369(10) 0.4727(3) 0.1451(8) 0.080(4) Uani 1 1 d . . . . .
C56 C -0.0699(14) 0.4778(4) 0.3112(11) 0.066(4) Uani 1 1 d . . . . .
H62 H -0.097182 0.450426 0.305651 0.099 Uiso 1 1 calc R U . . .
H63 H -0.119281 0.496374 0.335300 0.099 Uiso 1 1 calc R U . . .
H64 H -0.013836 0.477473 0.355904 0.099 Uiso 1 1 calc R U . . .
C57 C 0.2122(8) 0.8401(4) 0.4223(8) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.2922(8) 0.8526(3) 0.4662(7) 0.044(3) Uani 1 1 d . . . . .
C58 C 0.3398(11) 0.8797(5) 0.4074(10) 0.061(4) Uani 1 1 d . . . . .
H65 H 0.400040 0.892564 0.422406 0.074 Uiso 1 1 calc R U . . .
C59 C 0.2895(12) 0.8847(5) 0.3296(10) 0.067(5) Uani 1 1 d . . . . .
H66 H 0.303945 0.901859 0.277059 0.080 Uiso 1 1 calc R U . . .
N6 N 0.2095(8) 0.8596(4) 0.3383(7) 0.045(3) Uani 1 1 d . . . . .
C60 C 0.3338(8) 0.8365(4) 0.5570(8) 0.044(3) Uani 1 1 d . . . . .
H67 H 0.403413 0.830320 0.548796 0.053 Uiso 1 1 calc R U . . .
H68 H 0.300517 0.810829 0.573219 0.053 Uiso 1 1 calc R U . . .
C61 C 0.3233(9) 0.8665(4) 0.6384(8) 0.039(2) Uani 1 1 d . . . . .
C62 C 0.3957(9) 0.8950(4) 0.6523(9) 0.050(3) Uani 1 1 d . . . . .
H69 H 0.449600 0.895847 0.611203 0.060 Uiso 1 1 calc R U . . .
C63 C 0.3882(11) 0.9225(4) 0.7270(10) 0.049(3) Uani 1 1 d . . . . .
H70 H 0.435968 0.943054 0.734688 0.059 Uiso 1 1 calc R U . . .
C64 C 0.3167(11) 0.9208(4) 0.7879(9) 0.052(3) Uani 1 1 d . . . . .
H71 H 0.315573 0.939292 0.840336 0.062 Uiso 1 1 calc R U . . .
C65 C 0.2432(9) 0.8925(3) 0.7762(8) 0.039(2) Uani 1 1 d . . . . .
H72 H 0.190573 0.892190 0.818877 0.047 Uiso 1 1 calc R U . . .
C66 C 0.2467(8) 0.8640(3) 0.7002(7) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.1698(7) 0.8332(3) 0.6928(7) 0.032(2) Uani 1 1 d . . . . .
H73 H 0.194884 0.809292 0.658066 0.038 Uiso 1 1 calc R U . . .
H74 H 0.153468 0.824192 0.758268 0.038 Uiso 1 1 calc R U . . .
C68 C 0.0555(8) 0.8387(3) 0.5541(7) 0.027(2) Uani 1 1 d . . . . .
N7 N 0.0819(6) 0.8473(3) 0.6436(6) 0.0270(18) Uani 1 1 d . . . . .
C69 C 0.0169(9) 0.8717(4) 0.6859(8) 0.038(3) Uani 1 1 d . . . . .
H75 H 0.020589 0.881155 0.750355 0.046 Uiso 1 1 calc R U . . .
C70 C -0.0527(8) 0.8800(3) 0.6218(7) 0.033(2) Uani 1 1 d . . . . .
H76 H -0.107616 0.896880 0.630022 0.040 Uiso 1 1 calc R U . . .
N8 N -0.0285(6) 0.8587(3) 0.5400(6) 0.0254(17) Uani 1 1 d . . . . .
O19 O 0.1721(7) 0.8322(2) 0.1914(5) 0.0450(19) Uani 1 1 d . . . . .
C71 C 0.1351(11) 0.8544(4) 0.2670(9) 0.044(3) Uani 1 1 d . . . . .
H77 H 0.081535 0.838392 0.295623 0.053 Uiso 1 1 calc R U . . .
C72 C 0.0930(11) 0.8943(4) 0.2299(8) 0.050(3) Uani 1 1 d . . . . .
H78 H 0.144845 0.911494 0.201603 0.060 Uiso 1 1 calc R U . . .
C73 C 0.0158(11) 0.8857(4) 0.1575(8) 0.049(3) Uani 1 1 d . . . . .
H79 H -0.040538 0.872754 0.189485 0.059 Uiso 1 1 calc R U . . .
C74 C 0.0504(10) 0.8589(4) 0.0836(8) 0.047(3) Uani 1 1 d . . . . .
H80 H 0.097711 0.873632 0.042877 0.056 Uiso 1 1 calc R U . . .
C75 C 0.0968(9) 0.8212(4) 0.1256(8) 0.043(3) Uani 1 1 d . . . . .
H81 H 0.046745 0.805311 0.160098 0.052 Uiso 1 1 calc R U . . .
O20 O 0.0544(8) 0.9137(3) 0.3131(6) 0.058(3) Uani 1 1 d . . . . .
C76 C 0.0995(13) 0.9471(4) 0.3452(11) 0.061(4) Uani 1 1 d . . . . .
O21 O 0.1498(12) 0.9674(4) 0.2991(10) 0.098(5) Uani 1 1 d . . . . .
C77 C 0.0765(14) 0.9556(5) 0.4455(11) 0.061(4) Uani 1 1 d . . . . .
H82 H 0.118886 0.939482 0.488249 0.091 Uiso 1 1 calc R U . . .
H83 H 0.008598 0.948518 0.456417 0.091 Uiso 1 1 calc R U . . .
H84 H 0.086500 0.984542 0.458825 0.091 Uiso 1 1 calc R U . . .
O22 O -0.0144(9) 0.9228(3) 0.1141(6) 0.060(3) Uani 1 1 d . . . . .
C78 C -0.1109(14) 0.9285(5) 0.0983(10) 0.066(4) Uani 1 1 d . . . . .
O23 O -0.1705(9) 0.9059(4) 0.1260(9) 0.079(4) Uani 1 1 d . . . . .
C79 C -0.1232(15) 0.9654(6) 0.0357(11) 0.081(6) Uani 1 1 d . . . . .
H85 H -0.111130 0.958110 -0.031170 0.122 Uiso 1 1 calc R U . . .
H86 H -0.077067 0.986395 0.056880 0.122 Uiso 1 1 calc R U . . .
H87 H -0.189568 0.975777 0.040504 0.122 Uiso 1 1 calc R U . . .
O24 O -0.0324(7) 0.8464(3) 0.0259(6) 0.050(2) Uani 1 1 d . . . . .
C80 C -0.0230(10) 0.8470(4) -0.0680(8) 0.044(3) Uani 1 1 d . . . . .
O25 O 0.0495(8) 0.8512(3) -0.1050(6) 0.058(3) Uani 1 1 d . . . . .
C81 C -0.1192(11) 0.8408(5) -0.1137(10) 0.056(3) Uani 1 1 d . . . . .
H88 H -0.144094 0.866750 -0.138329 0.084 Uiso 1 1 calc R U . . .
H89 H -0.163673 0.829986 -0.066255 0.084 Uiso 1 1 calc R U . . .
H90 H -0.113944 0.821505 -0.166863 0.084 Uiso 1 1 calc R U . . .
C82 C 0.1435(11) 0.7944(4) 0.0535(9) 0.055(3) Uani 1 1 d . . . . .
H91 H 0.164120 0.768504 0.083984 0.066 Uiso 1 1 calc R U . . .
H92 H 0.097062 0.788162 0.000060 0.066 Uiso 1 1 calc R U . . .
O26 O 0.2251(8) 0.8154(3) 0.0186(6) 0.054(2) Uani 1 1 d . . . . .
C83 C 0.2805(17) 0.7916(8) -0.019(2) 0.044(5) Uani 0.61(3) 1 d . . P B 1
O27 O 0.2663(16) 0.7568(6) -0.0316(16) 0.085(8) Uani 0.61(3) 1 d . . P B 1
C84 C 0.365(2) 0.8155(11) -0.049(2) 0.065(7) Uani 0.61(3) 1 d . . P B 1
H93 H 0.417907 0.797036 -0.066089 0.098 Uiso 0.61(3) 1 calc R U P B 1
H94 H 0.387601 0.832990 0.004354 0.098 Uiso 0.61(3) 1 calc R U P B 1
H95 H 0.346989 0.832286 -0.104385 0.098 Uiso 0.61(3) 1 calc R U P B 1
O28 O -0.1277(6) 0.9001(2) 0.4565(5) 0.0353(16) Uani 1 1 d . . . . .
C85 C -0.0793(7) 0.8631(3) 0.4494(7) 0.0283(19) Uani 1 1 d . . . . .
H96 H -0.030288 0.865572 0.398002 0.034 Uiso 1 1 calc R U . . .
C86 C -0.1478(8) 0.8294(3) 0.4224(7) 0.032(2) Uani 1 1 d . . . . .
H97 H -0.124222 0.803046 0.450210 0.039 Uiso 1 1 calc R U . . .
C87 C -0.2505(7) 0.8372(3) 0.4498(7) 0.031(2) Uani 1 1 d . . . . .
H98 H -0.293046 0.814912 0.423942 0.038 Uiso 1 1 calc R U . . .
C88 C -0.2847(8) 0.8776(4) 0.4079(8) 0.038(2) Uani 1 1 d . . . . .
H99 H -0.330328 0.890761 0.453037 0.046 Uiso 1 1 calc R U . . .
C89 C -0.2036(8) 0.9063(4) 0.3874(8) 0.040(2) Uani 1 1 d . . . . .
H100 H -0.179485 0.901631 0.321140 0.048 Uiso 1 1 calc R U . . .
O29 O -0.1462(5) 0.8281(2) 0.3208(4) 0.0290(14) Uani 1 1 d . . . . .
C90 C -0.1804(7) 0.7945(3) 0.2770(7) 0.032(2) Uani 1 1 d . . . . .
O30 O -0.1966(5) 0.7645(2) 0.3193(5) 0.0351(15) Uani 1 1 d . . . . .
C91 C -0.1929(8) 0.8008(4) 0.1723(7) 0.038(2) Uani 1 1 d . . . . .
H101 H -0.137399 0.789171 0.139427 0.057 Uiso 1 1 calc R U . . .
H102 H -0.196954 0.829939 0.158642 0.057 Uiso 1 1 calc R U . . .
H103 H -0.252705 0.787453 0.149391 0.057 Uiso 1 1 calc R U . . .
O31 O -0.2529(5) 0.8372(2) 0.5517(5) 0.0326(15) Uani 1 1 d . . . . .
C92 C -0.3414(8) 0.8323(4) 0.5845(8) 0.039(3) Uani 1 1 d . . . . .
O32 O -0.4132(6) 0.8300(3) 0.5387(6) 0.047(2) Uani 1 1 d . . . . .
C93 C -0.3335(10) 0.8321(5) 0.6954(8) 0.052(3) Uani 1 1 d . . . . .
H104 H -0.302450 0.857215 0.717874 0.078 Uiso 1 1 calc R U . . .
H105 H -0.294477 0.808754 0.716894 0.078 Uiso 1 1 calc R U . . .
H106 H -0.398538 0.830072 0.721759 0.078 Uiso 1 1 calc R U . . .
O33 O -0.3363(6) 0.8676(3) 0.3195(7) 0.060(2) Uani 1 1 d . U . . .
C94 C -0.4235(9) 0.8857(6) 0.3035(13) 0.062(2) Uani 1 1 d . U . . .
O34 O -0.4551(7) 0.9094(4) 0.3535(9) 0.071(2) Uani 1 1 d . U . . .
C95 C -0.4678(10) 0.8660(6) 0.2136(13) 0.070(3) Uani 1 1 d . U . . .
H107 H -0.509040 0.843196 0.232062 0.105 Uiso 1 1 calc R U . . .
H108 H -0.415959 0.856094 0.172927 0.105 Uiso 1 1 calc R U . . .
H109 H -0.507073 0.886045 0.177997 0.105 Uiso 1 1 calc R U . . .
C96 C -0.2341(10) 0.9486(4) 0.3986(10) 0.051(3) Uani 1 1 d . . . . .
H110 H -0.294394 0.953306 0.360039 0.061 Uiso 1 1 calc R U . . .
H111 H -0.248514 0.953712 0.466866 0.061 Uiso 1 1 calc R U . . .
O35 O -0.1631(8) 0.9759(3) 0.3697(7) 0.063(3) Uani 1 1 d . . . . .
C97 C -0.1740(17) 0.9927(4) 0.2842(10) 0.072(5) Uani 1 1 d . . . . .
O36 O -0.2443(13) 0.9851(5) 0.2337(10) 0.102(5) Uani 1 1 d . . . . .
C98 C -0.093(2) 1.0184(5) 0.2624(12) 0.100(8) Uani 1 1 d . . . . .
H112 H -0.038712 1.001687 0.240824 0.150 Uiso 1 1 calc R U . . .
H113 H -0.072248 1.033509 0.320197 0.150 Uiso 1 1 calc R U . . .
H114 H -0.111881 1.037593 0.211548 0.150 Uiso 1 1 calc R U . . .
P1 P 0.2589(4) 0.45978(13) 0.2835(4) 0.0753(13) Uani 1 1 d . . . . .
F1 F 0.2979(17) 0.4304(5) 0.3612(9) 0.155(8) Uani 1 1 d . . . . .
F2 F 0.3566(8) 0.4585(4) 0.2373(9) 0.095(3) Uani 1 1 d . . . . .
F3 F 0.2237(9) 0.4220(4) 0.2276(10) 0.105(4) Uani 1 1 d . . . . .
F4 F 0.1680(13) 0.4610(4) 0.3405(12) 0.143(7) Uani 1 1 d . . . . .
F5 F 0.2939(11) 0.4972(4) 0.3466(11) 0.123(5) Uani 1 1 d . . . . .
F6 F 0.2201(9) 0.4905(5) 0.2067(12) 0.130(5) Uani 1 1 d . . . . .
P2 P 0.6139(4) 0.7410(3) 0.9479(4) 0.107(3) Uani 1 1 d . . . . .
F7 F 0.6265(15) 0.7195(9) 1.0431(9) 0.202(11) Uani 1 1 d . . . . .
F8 F 0.6813(10) 0.7097(6) 0.9050(13) 0.154(7) Uani 1 1 d . . . . .
F9 F 0.5269(9) 0.7150(6) 0.9140(10) 0.133(6) Uani 1 1 d . . . . .
F10 F 0.5444(19) 0.7701(9) 1.0133(15) 0.258(16) Uani 1 1 d . . . . .
F11 F 0.7091(12) 0.7665(4) 0.9768(14) 0.147(7) Uani 1 1 d . . . . .
F12 F 0.5985(13) 0.7675(6) 0.8642(12) 0.201(12) Uani 1 1 d . . . . .
C99 C 0.369(2) 0.5295(7) 0.0558(19) 0.142(11) Uani 1 1 d D U . . .
H115 H 0.335790 0.507501 0.090355 0.170 Uiso 1 1 calc R U . . .
H116 H 0.413546 0.516715 0.010177 0.170 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2836(6) 0.55685(16) -0.0084(5) 0.116(2) Uani 1 1 d D U . . .
Cl2 Cl 0.4358(6) 0.5569(2) 0.1366(7) 0.148(3) Uani 1 1 d D U . . .
C100 C 0.834(3) 0.4758(7) 0.963(3) 0.25(3) Uani 1 1 d D . . . .
H117 H 0.877120 0.471801 1.019503 0.298 Uiso 1 1 calc R U . . .
H118 H 0.874568 0.475737 0.905364 0.298 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7568(16) 0.4348(4) 0.9544(8) 0.276(10) Uani 1 1 d D . . . .
Cl4 Cl 0.7827(10) 0.5222(4) 0.9714(9) 0.205(5) Uani 1 1 d D . . . .
O37 O 0.3464(13) 0.7494(8) 0.681(2) 0.204(13) Uani 1 1 d . . . . .
O38 O 0.7150(10) 0.5815(5) 0.6490(12) 0.101(5) Uani 1 1 d . . . . .
O39 O 0.4855(13) 0.4751(4) 0.5067(14) 0.122(6) Uani 1 1 d . . . . .
O40 O 0.5546(12) 0.5405(4) 0.4063(10) 0.099(4) Uani 1 1 d . . . . .
O41 O 0.6636(11) 0.6034(6) 0.0363(10) 0.114(5) Uani 1 1 d . . . . .
C101 C -0.395(2) 0.6366(13) 0.260(3) 0.062(6) Uani 0.401(14) 1 d D . P A 2
O42 O -0.424(2) 0.6084(11) 0.302(3) 0.083(5) Uani 0.401(14) 1 d . . P A 2
C102 C -0.425(4) 0.6569(15) 0.165(3) 0.074(7) Uani 0.401(14) 1 d . . P A 2
H119 H -0.483183 0.643767 0.138442 0.111 Uiso 0.401(14) 1 calc R U P A 2
H120 H -0.371991 0.654235 0.119343 0.111 Uiso 0.401(14) 1 calc R U P A 2
H121 H -0.437806 0.685769 0.175933 0.111 Uiso 0.401(14) 1 calc R U P A 2
C103 C 0.285(3) 0.8020(14) -0.064(3) 0.050(10) Uani 0.39(3) 1 d . . P B 2
O43 O 0.2548(18) 0.7761(9) -0.1114(19) 0.060(9) Uani 0.39(3) 1 d . . P B 2
C104 C 0.377(4) 0.8275(19) -0.083(4) 0.065(7) Uani 0.39(3) 1 d . . P B 2
H122 H 0.428326 0.820027 -0.036603 0.098 Uiso 0.39(3) 1 calc R U P B 2
H123 H 0.361666 0.856398 -0.076455 0.098 Uiso 0.39(3) 1 calc R U P B 2
H124 H 0.398614 0.822168 -0.148385 0.098 Uiso 0.39(3) 1 calc R U P B 2



#--------------MOLECULAR GEOMETRY------------------
_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 C26 1.959(12) . ?
Pt1 C15 1.978(11) . ?
Pt1 S2 2.310(3) . ?
Pt1 S1 2.320(3) . ?
Pt2 C57 1.978(11) . ?
Pt2 C68 1.980(11) . ?
Pt2 S1 2.313(3) . ?
Pt2 S2 2.331(3) . ?
S1 C1 1.758(8) . ?
S2 C8 1.760(8) . ?
C1 C6 1.353(12) . ?
C1 C2 1.385(13) . ?
C2 C3 1.394(13) . ?
C2 H1 0.9500 . ?
C3 C4 1.390(16) . ?
C3 H2 0.9500 . ?
C4 C5 1.349(16) . ?
C4 C7 1.494(14) . ?
C5 C6 1.407(13) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C13 1.359(12) . ?
C8 C9 1.391(14) . ?
C9 C10 1.356(15) . ?
C9 H8 0.9500 . ?
C10 C11 1.371(15) . ?
C10 H9 0.9500 . ?
C11 C12 1.363(14) . ?
C11 C14 1.473(14) . ?
C12 C13 1.372(12) . ?
C12 H10 0.9500 . ?
C13 H11 0.9500 . ?
C14 H12 0.9800 . ?
C14 H13 0.9800 . ?
C14 H14 0.9800 . ?
C15 N2 1.322(16) . ?
C15 N1 1.333(16) . ?
N1 C16 1.361(18) . ?
N1 C18 1.438(17) . ?
C16 C17 1.30(2) . ?
C16 H15 0.9500 . ?
C17 N2 1.383(16) . ?
C17 H16 0.9500 . ?
N2 C29 1.424(19) . ?
C18 C19 1.466(18) . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C19 C24 1.37(2) . ?
C19 C20 1.399(19) . ?
C20 C21 1.37(2) . ?
C20 H19 0.9500 . ?
C21 C22 1.35(3) . ?
C21 H20 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H21 0.9500 . ?
C23 C24 1.374(19) . ?
C23 H22 0.9500 . ?
C24 C25 1.49(2) . ?
C25 N3 1.493(19) . ?
C25 H23 0.9900 . ?
C25 H24 0.9900 . ?
C26 N3 1.330(16) . ?
C26 N4 1.364(15) . ?
N3 C27 1.371(17) . ?
C27 C28 1.30(3) . ?
C27 H25 0.9500 . ?
C28 N4 1.355(17) . ?
C28 H26 0.9500 . ?
N4 C43 1.396(18) . ?
O1 C29 1.393(16) . ?
O1 C33 1.398(19) . ?
C29 C30 1.516(17) . ?
C29 H27 1.0000 . ?
C30 O2 1.391(16) . ?
C30 C31 1.48(2) . ?
C30 H28 1.0000 . ?
C31 O4 1.412(14) . ?
C31 C32 1.53(2) . ?
C31 H29 1.0000 . ?
C32 O6 1.43(2) . ?
C32 C33 1.473(19) . ?
C32 H30 1.0000 . ?
C33 C40 1.484(19) . ?
C33 H31 1.0000 . ?
O2 C34 1.351(17) . ?
C34 O3 1.175(19) . ?
C34 C35 1.44(2) . ?
C35 H32 0.9800 . ?
C35 H33 0.9800 . ?
C35 H34 0.9800 . ?
O4 C36 1.36(2) . ?
C36 O5 1.18(2) . ?
C36 C37 1.46(2) . ?
C37 H35 0.9800 . ?
C37 H36 0.9800 . ?
C37 H37 0.9800 . ?
O6 C38 1.35(2) . ?
O6 C101 1.36(3) . ?
C38 O7 1.16(3) . ?
C38 C39 1.55(4) . ?
C39 H38 0.9800 . ?
C39 H39 0.9800 . ?
C39 H40 0.9800 . ?
C40 O8 1.44(2) . ?
C40 H41 0.9900 . ?
C40 H42 0.9900 . ?
O8 C41 1.197(16) . ?
C41 O9 1.20(2) . ?
C41 C42 1.51(3) . ?
C42 H43 0.9800 . ?
C42 H44 0.9800 . ?
C42 H45 0.9800 . ?
O10 C43 1.375(14) . ?
O10 C47 1.408(16) . ?
C43 C44 1.510(15) . ?
C43 H46 1.0000 . ?
C44 O11 1.437(13) . ?
C44 C45 1.507(13) . ?
C44 H47 1.0000 . ?
C45 O13 1.432(13) . ?
C45 C46 1.512(16) . ?
C45 H48 1.0000 . ?
C46 O15 1.421(15) . ?
C46 C47 1.474(16) . ?
C46 H49 1.0000 . ?
C47 C54 1.505(17) . ?
C47 H50 1.0000 . ?
O11 C48 1.345(13) . ?
C48 O12 1.165(13) . ?
C48 C49 1.498(15) . ?
C49 H51 0.9800 . ?
C49 H52 0.9800 . ?
C49 H53 0.9800 . ?
O13 C50 1.357(14) . ?
C50 O14 1.186(15) . ?
C50 C51 1.454(17) . ?
C51 H54 0.9800 . ?
C51 H55 0.9800 . ?
C51 H56 0.9800 . ?
O15 C52 1.343(15) . ?
C52 O16 1.18(2) . ?
C52 C53 1.42(2) . ?
C53 H57 0.9800 . ?
C53 H58 0.9800 . ?
C53 H59 0.9800 . ?
C54 O17 1.438(16) . ?
C54 H60 0.9900 . ?
C54 H61 0.9900 . ?
O17 C55 1.332(16) . ?
C55 O18 1.173(17) . ?
C55 C56 1.47(2) . ?
C56 H62 0.9800 . ?
C56 H63 0.9800 . ?
C56 H64 0.9800 . ?
C57 N5 1.313(15) . ?
C57 N6 1.334(15) . ?
N5 C58 1.389(16) . ?
N5 C60 1.473(16) . ?
C58 C59 1.28(2) . ?
C58 H65 0.9500 . ?
C59 N6 1.386(15) . ?
C59 H66 0.9500 . ?
N6 C71 1.418(18) . ?
C60 C61 1.515(16) . ?
C60 H67 0.9900 . ?
C60 H68 0.9900 . ?
C61 C62 1.381(17) . ?
C61 C66 1.382(16) . ?
C62 C63 1.384(18) . ?
C62 H69 0.9500 . ?
C63 C64 1.32(2) . ?
C63 H70 0.9500 . ?
C64 C65 1.384(17) . ?
C64 H71 0.9500 . ?
C65 C66 1.417(14) . ?
C65 H72 0.9500 . ?
C66 C67 1.469(14) . ?
C67 N7 1.452(13) . ?
C67 H73 0.9900 . ?
C67 H74 0.9900 . ?
C68 N7 1.319(13) . ?
C68 N8 1.343(14) . ?
N7 C69 1.350(14) . ?
C69 C70 1.322(16) . ?
C69 H75 0.9500 . ?
C70 N8 1.385(13) . ?
C70 H76 0.9500 . ?
N8 C85 1.434(13) . ?
O19 C71 1.391(15) . ?
O19 C75 1.413(14) . ?
C71 C72 1.522(19) . ?
C71 H77 1.0000 . ?
C72 O20 1.437(14) . ?
C72 C73 1.474(19) . ?
C72 H78 1.0000 . ?
C73 O22 1.422(14) . ?
C73 C74 1.445(18) . ?
C73 H79 1.0000 . ?
C74 O24 1.439(16) . ?
C74 C75 1.509(17) . ?
C74 H80 1.0000 . ?
C75 C82 1.496(18) . ?
C75 H81 1.0000 . ?
O20 C76 1.335(16) . ?
C76 O21 1.168(18) . ?
C76 C77 1.47(2) . ?
C77 H82 0.9800 . ?
C77 H83 0.9800 . ?
C77 H84 0.9800 . ?
O22 C78 1.36(2) . ?
C78 O23 1.18(2) . ?
C78 C79 1.50(2) . ?
C79 H85 0.9800 . ?
C79 H86 0.9800 . ?
C79 H87 0.9800 . ?
O24 C80 1.318(14) . ?
C80 O25 1.144(16) . ?
C80 C81 1.47(2) . ?
C81 H88 0.9800 . ?
C81 H89 0.9800 . ?
C81 H90 0.9800 . ?
C82 O26 1.417(18) . ?
C82 H91 0.9900 . ?
C82 H92 0.9900 . ?
O26 C83 1.22(2) . ?
O26 C103 1.50(4) . ?
C83 O27 1.17(3) . ?
C83 C84 1.48(4) . ?
C84 H93 0.9800 . ?
C84 H94 0.9800 . ?
C84 H95 0.9800 . ?
O28 C85 1.394(13) . ?
O28 C89 1.417(13) . ?
C85 C86 1.500(14) . ?
C85 H96 1.0000 . ?
C86 O29 1.415(11) . ?
C86 C87 1.500(15) . ?
C86 H97 1.0000 . ?
C87 O31 1.420(11) . ?
C87 C88 1.523(14) . ?
C87 H98 1.0000 . ?
C88 O33 1.442(16) . ?
C88 C89 1.498(16) . ?
C88 H99 1.0000 . ?
C89 C96 1.467(17) . ?
C89 H100 1.0000 . ?
O29 C90 1.345(12) . ?
C90 O30 1.176(12) . ?
C90 C91 1.478(14) . ?
C91 H101 0.9800 . ?
C91 H102 0.9800 . ?
C91 H103 0.9800 . ?
O31 C92 1.324(13) . ?
C92 O32 1.165(14) . ?
C92 C93 1.545(15) . ?
C93 H104 0.9800 . ?
C93 H105 0.9800 . ?
C93 H106 0.9800 . ?
O33 C94 1.353(17) . ?
C94 O34 1.14(2) . ?
C94 C95 1.52(3) . ?
C95 H107 0.9800 . ?
C95 H108 0.9800 . ?
C95 H109 0.9800 . ?
C96 O35 1.396(16) . ?
C96 H110 0.9900 . ?
C96 H111 0.9900 . ?
O35 C97 1.318(17) . ?
C97 O36 1.21(2) . ?
C97 C98 1.44(3) . ?
C98 H112 0.9800 . ?
C98 H113 0.9800 . ?
C98 H114 0.9800 . ?
P1 F4 1.501(14) . ?
P1 F2 1.508(11) . ?
P1 F1 1.538(17) . ?
P1 F3 1.540(12) . ?
P1 F6 1.557(14) . ?
P1 F5 1.582(13) . ?
P2 F12 1.468(14) . ?
P2 F7 1.509(18) . ?
P2 F8 1.519(17) . ?
P2 F9 1.537(16) . ?
P2 F11 1.601(15) . ?
P2 F10 1.65(2) . ?
C99 Cl2 1.694(18) . ?
C99 Cl1 1.71(2) . ?
C99 H115 0.9900 . ?
C99 H116 0.9900 . ?
C100 Cl4 1.69(3) . ?
C100 Cl3 1.72(3) . ?
C100 H117 0.9900 . ?
C100 H118 0.9900 . ?
C101 O42 1.17(5) . ?
C101 C102 1.54(6) . ?
C102 H119 0.9800 . ?
C102 H120 0.9800 . ?
C102 H121 0.9800 . ?
C103 O43 1.15(5) . ?
C103 C104 1.55(7) . ?
C104 H122 0.9800 . ?
C104 H123 0.9800 . ?
C104 H124 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
C26 Pt1 C15 96.4(5) . . ?
C26 Pt1 S2 93.0(4) . . ?
C15 Pt1 S2 170.6(3) . . ?
C26 Pt1 S1 170.2(3) . . ?
C15 Pt1 S1 91.2(4) . . ?
S2 Pt1 S1 79.69(8) . . ?
C57 Pt2 C68 93.1(4) . . ?
C57 Pt2 S1 173.4(3) . . ?
C68 Pt2 S1 93.5(3) . . ?
C57 Pt2 S2 94.1(3) . . ?
C68 Pt2 S2 170.7(3) . . ?
S1 Pt2 S2 79.41(8) . . ?
C1 S1 Pt2 110.2(4) . . ?
C1 S1 Pt1 112.2(4) . . ?
Pt2 S1 Pt1 91.22(7) . . ?
C8 S2 Pt1 110.1(4) . . ?
C8 S2 Pt2 112.7(4) . . ?
Pt1 S2 Pt2 91.01(7) . . ?
C6 C1 C2 120.8(8) . . ?
C6 C1 S1 118.0(7) . . ?
C2 C1 S1 121.0(7) . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H1 120.4 . . ?
C3 C2 H1 120.4 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H2 120.2 . . ?
C2 C3 H2 120.2 . . ?
C5 C4 C3 120.5(9) . . ?
C5 C4 C7 120.5(11) . . ?
C3 C4 C7 119.0(11) . . ?
C4 C5 C6 120.0(10) . . ?
C4 C5 H3 120.0 . . ?
C6 C5 H3 120.0 . . ?
C1 C6 C5 119.9(9) . . ?
C1 C6 H4 120.1 . . ?
C5 C6 H4 120.1 . . ?
C4 C7 H5 109.5 . . ?
C4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C4 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C13 C8 C9 119.3(8) . . ?
C13 C8 S2 117.7(6) . . ?
C9 C8 S2 123.0(7) . . ?
C10 C9 C8 120.2(10) . . ?
C10 C9 H8 119.9 . . ?
C8 C9 H8 119.9 . . ?
C9 C10 C11 120.2(10) . . ?
C9 C10 H9 119.9 . . ?
C11 C10 H9 119.9 . . ?
C12 C11 C10 119.6(9) . . ?
C12 C11 C14 121.3(10) . . ?
C10 C11 C14 119.2(10) . . ?
C11 C12 C13 120.6(9) . . ?
C11 C12 H10 119.7 . . ?
C13 C12 H10 119.7 . . ?
C8 C13 C12 120.0(8) . . ?
C8 C13 H11 120.0 . . ?
C12 C13 H11 120.0 . . ?
C11 C14 H12 109.5 . . ?
C11 C14 H13 109.5 . . ?
H12 C14 H13 109.5 . . ?
C11 C14 H14 109.5 . . ?
H12 C14 H14 109.5 . . ?
H13 C14 H14 109.5 . . ?
N2 C15 N1 104.9(10) . . ?
N2 C15 Pt1 125.4(10) . . ?
N1 C15 Pt1 129.0(10) . . ?
C15 N1 C16 109.7(12) . . ?
C15 N1 C18 126.5(10) . . ?
C16 N1 C18 123.7(11) . . ?
C17 C16 N1 108.9(13) . . ?
C17 C16 H15 125.6 . . ?
N1 C16 H15 125.6 . . ?
C16 C17 N2 105.4(13) . . ?
C16 C17 H16 127.3 . . ?
N2 C17 H16 127.3 . . ?
C15 N2 C17 111.1(12) . . ?
C15 N2 C29 123.8(10) . . ?
C17 N2 C29 125.1(13) . . ?
N1 C18 C19 112.2(12) . . ?
N1 C18 H17 109.2 . . ?
C19 C18 H17 109.2 . . ?
N1 C18 H18 109.2 . . ?
C19 C18 H18 109.2 . . ?
H17 C18 H18 107.9 . . ?
C24 C19 C20 118.1(14) . . ?
C24 C19 C18 123.1(12) . . ?
C20 C19 C18 118.8(14) . . ?
C21 C20 C19 120.0(18) . . ?
C21 C20 H19 120.0 . . ?
C19 C20 H19 120.0 . . ?
C22 C21 C20 122.1(17) . . ?
C22 C21 H20 119.0 . . ?
C20 C21 H20 119.0 . . ?
C21 C22 C23 118.2(15) . . ?
C21 C22 H21 120.9 . . ?
C23 C22 H21 120.9 . . ?
C24 C23 C22 121.2(17) . . ?
C24 C23 H22 119.4 . . ?
C22 C23 H22 119.4 . . ?
C19 C24 C23 120.3(14) . . ?
C19 C24 C25 124.0(12) . . ?
C23 C24 C25 115.7(14) . . ?
C24 C25 N3 110.3(14) . . ?
C24 C25 H23 109.6 . . ?
N3 C25 H23 109.6 . . ?
C24 C25 H24 109.6 . . ?
N3 C25 H24 109.6 . . ?
H23 C25 H24 108.1 . . ?
N3 C26 N4 103.6(11) . . ?
N3 C26 Pt1 129.3(10) . . ?
N4 C26 Pt1 127.0(9) . . ?
C26 N3 C27 112.4(13) . . ?
C26 N3 C25 125.4(11) . . ?
C27 N3 C25 122.2(13) . . ?
C28 C27 N3 104.9(14) . . ?
C28 C27 H25 127.5 . . ?
N3 C27 H25 127.5 . . ?
C27 C28 N4 109.8(13) . . ?
C27 C28 H26 125.1 . . ?
N4 C28 H26 125.1 . . ?
C28 N4 C26 109.1(12) . . ?
C28 N4 C43 125.2(11) . . ?
C26 N4 C43 125.3(10) . . ?
C29 O1 C33 112.1(10) . . ?
O1 C29 N2 109.4(11) . . ?
O1 C29 C30 109.8(11) . . ?
N2 C29 C30 113.5(11) . . ?
O1 C29 H27 108.0 . . ?
N2 C29 H27 108.0 . . ?
C30 C29 H27 108.0 . . ?
O2 C30 C31 110.1(11) . . ?
O2 C30 C29 107.7(11) . . ?
C31 C30 C29 109.7(12) . . ?
O2 C30 H28 109.8 . . ?
C31 C30 H28 109.8 . . ?
C29 C30 H28 109.8 . . ?
O4 C31 C30 108.0(11) . . ?
O4 C31 C32 109.9(11) . . ?
C30 C31 C32 108.3(12) . . ?
O4 C31 H29 110.2 . . ?
C30 C31 H29 110.2 . . ?
C32 C31 H29 110.2 . . ?
O6 C32 C33 108.1(13) . . ?
O6 C32 C31 103.7(13) . . ?
C33 C32 C31 112.8(11) . . ?
O6 C32 H30 110.6 . . ?
C33 C32 H30 110.6 . . ?
C31 C32 H30 110.6 . . ?
O1 C33 C32 108.6(12) . . ?
O1 C33 C40 106.4(14) . . ?
C32 C33 C40 113.1(12) . . ?
O1 C33 H31 109.5 . . ?
C32 C33 H31 109.5 . . ?
C40 C33 H31 109.5 . . ?
C34 O2 C30 117.2(12) . . ?
O3 C34 O2 121.5(17) . . ?
O3 C34 C35 127.8(15) . . ?
O2 C34 C35 110.8(14) . . ?
C34 C35 H32 109.5 . . ?
C34 C35 H33 109.5 . . ?
H32 C35 H33 109.5 . . ?
C34 C35 H34 109.5 . . ?
H32 C35 H34 109.5 . . ?
H33 C35 H34 109.5 . . ?
C36 O4 C31 116.5(11) . . ?
O5 C36 O4 123.4(13) . . ?
O5 C36 C37 127.8(17) . . ?
O4 C36 C37 108.8(15) . . ?
C36 C37 H35 109.5 . . ?
C36 C37 H36 109.5 . . ?
H35 C37 H36 109.5 . . ?
C36 C37 H37 109.5 . . ?
H35 C37 H37 109.5 . . ?
H36 C37 H37 109.5 . . ?
C38 O6 C32 108.7(17) . . ?
C101 O6 C32 138(2) . . ?
O7 C38 O6 129(2) . . ?
O7 C38 C39 127(2) . . ?
O6 C38 C39 102(2) . . ?
C38 C39 H38 109.5 . . ?
C38 C39 H39 109.5 . . ?
H38 C39 H39 109.5 . . ?
C38 C39 H40 109.5 . . ?
H38 C39 H40 109.5 . . ?
H39 C39 H40 109.5 . . ?
O8 C40 C33 108.5(13) . . ?
O8 C40 H41 110.0 . . ?
C33 C40 H41 110.0 . . ?
O8 C40 H42 110.0 . . ?
C33 C40 H42 110.0 . . ?
H41 C40 H42 108.4 . . ?
C41 O8 C40 118.3(15) . . ?
O8 C41 O9 123.9(17) . . ?
O8 C41 C42 108.6(17) . . ?
O9 C41 C42 123.7(17) . . ?
C41 C42 H43 109.5 . . ?
C41 C42 H44 109.5 . . ?
H43 C42 H44 109.5 . . ?
C41 C42 H45 109.5 . . ?
H43 C42 H45 109.5 . . ?
H44 C42 H45 109.5 . . ?
C43 O10 C47 113.3(10) . . ?
O10 C43 N4 104.5(10) . . ?
O10 C43 C44 112.5(9) . . ?
N4 C43 C44 115.5(11) . . ?
O10 C43 H46 108.0 . . ?
N4 C43 H46 108.0 . . ?
C44 C43 H46 108.0 . . ?
O11 C44 C45 105.7(8) . . ?
O11 C44 C43 103.0(9) . . ?
C45 C44 C43 112.4(9) . . ?
O11 C44 H47 111.8 . . ?
C45 C44 H47 111.8 . . ?
C43 C44 H47 111.8 . . ?
O13 C45 C44 105.1(8) . . ?
O13 C45 C46 112.6(9) . . ?
C44 C45 C46 112.2(9) . . ?
O13 C45 H48 108.9 . . ?
C44 C45 H48 108.9 . . ?
C46 C45 H48 108.9 . . ?
O15 C46 C47 109.8(10) . . ?
O15 C46 C45 105.6(9) . . ?
C47 C46 C45 111.9(9) . . ?
O15 C46 H49 109.8 . . ?
C47 C46 H49 109.8 . . ?
C45 C46 H49 109.8 . . ?
O10 C47 C46 109.5(12) . . ?
O10 C47 C54 108.8(11) . . ?
C46 C47 C54 114.2(9) . . ?
O10 C47 H50 108.1 . . ?
C46 C47 H50 108.1 . . ?
C54 C47 H50 108.1 . . ?
C48 O11 C44 116.4(8) . . ?
O12 C48 O11 123.2(10) . . ?
O12 C48 C49 128.3(11) . . ?
O11 C48 C49 108.4(10) . . ?
C48 C49 H51 109.5 . . ?
C48 C49 H52 109.5 . . ?
H51 C49 H52 109.5 . . ?
C48 C49 H53 109.5 . . ?
H51 C49 H53 109.5 . . ?
H52 C49 H53 109.5 . . ?
C50 O13 C45 115.1(8) . . ?
O14 C50 O13 121.3(11) . . ?
O14 C50 C51 125.7(11) . . ?
O13 C50 C51 113.1(11) . . ?
C50 C51 H54 109.5 . . ?
C50 C51 H55 109.5 . . ?
H54 C51 H55 109.5 . . ?
C50 C51 H56 109.5 . . ?
H54 C51 H56 109.5 . . ?
H55 C51 H56 109.5 . . ?
C52 O15 C46 118.4(11) . . ?
O16 C52 O15 122.6(14) . . ?
O16 C52 C53 125.5(14) . . ?
O15 C52 C53 111.9(15) . . ?
C52 C53 H57 109.5 . . ?
C52 C53 H58 109.5 . . ?
H57 C53 H58 109.5 . . ?
C52 C53 H59 109.5 . . ?
H57 C53 H59 109.5 . . ?
H58 C53 H59 109.5 . . ?
O17 C54 C47 105.6(10) . . ?
O17 C54 H60 110.6 . . ?
C47 C54 H60 110.6 . . ?
O17 C54 H61 110.6 . . ?
C47 C54 H61 110.6 . . ?
H60 C54 H61 108.8 . . ?
C55 O17 C54 116.4(10) . . ?
O18 C55 O17 122.3(15) . . ?
O18 C55 C56 127.5(13) . . ?
O17 C55 C56 110.2(12) . . ?
C55 C56 H62 109.5 . . ?
C55 C56 H63 109.5 . . ?
H62 C56 H63 109.5 . . ?
C55 C56 H64 109.5 . . ?
H62 C56 H64 109.5 . . ?
H63 C56 H64 109.5 . . ?
N5 C57 N6 105.2(10) . . ?
N5 C57 Pt2 129.8(9) . . ?
N6 C57 Pt2 125.0(8) . . ?
C57 N5 C58 109.3(11) . . ?
C57 N5 C60 126.1(10) . . ?
C58 N5 C60 124.0(11) . . ?
C59 C58 N5 109.1(12) . . ?
C59 C58 H65 125.5 . . ?
N5 C58 H65 125.5 . . ?
C58 C59 N6 105.4(12) . . ?
C58 C59 H66 127.3 . . ?
N6 C59 H66 127.3 . . ?
C57 N6 C59 111.1(11) . . ?
C57 N6 C71 124.0(10) . . ?
C59 N6 C71 124.9(11) . . ?
N5 C60 C61 111.3(11) . . ?
N5 C60 H67 109.4 . . ?
C61 C60 H67 109.4 . . ?
N5 C60 H68 109.4 . . ?
C61 C60 H68 109.4 . . ?
H67 C60 H68 108.0 . . ?
C62 C61 C66 121.0(11) . . ?
C62 C61 C60 117.8(11) . . ?
C66 C61 C60 121.1(10) . . ?
C61 C62 C63 118.8(12) . . ?
C61 C62 H69 120.6 . . ?
C63 C62 H69 120.6 . . ?
C64 C63 C62 122.0(13) . . ?
C64 C63 H70 119.0 . . ?
C62 C63 H70 119.0 . . ?
C63 C64 C65 120.6(12) . . ?
C63 C64 H71 119.7 . . ?
C65 C64 H71 119.7 . . ?
C64 C65 C66 119.8(11) . . ?
C64 C65 H72 120.1 . . ?
C66 C65 H72 120.1 . . ?
C61 C66 C65 117.8(10) . . ?
C61 C66 C67 124.0(10) . . ?
C65 C66 C67 118.2(10) . . ?
N7 C67 C66 113.8(9) . . ?
N7 C67 H73 108.8 . . ?
C66 C67 H73 108.8 . . ?
N7 C67 H74 108.8 . . ?
C66 C67 H74 108.8 . . ?
H73 C67 H74 107.7 . . ?
N7 C68 N8 104.4(9) . . ?
N7 C68 Pt2 129.0(8) . . ?
N8 C68 Pt2 126.3(7) . . ?
C68 N7 C69 111.7(10) . . ?
C68 N7 C67 125.6(9) . . ?
C69 N7 C67 122.7(9) . . ?
C70 C69 N7 107.8(10) . . ?
C70 C69 H75 126.1 . . ?
N7 C69 H75 126.1 . . ?
C69 C70 N8 105.4(9) . . ?
C69 C70 H76 127.3 . . ?
N8 C70 H76 127.3 . . ?
C68 N8 C70 110.7(8) . . ?
C68 N8 C85 125.3(8) . . ?
C70 N8 C85 123.4(9) . . ?
C71 O19 C75 110.4(10) . . ?
O19 C71 N6 108.7(12) . . ?
O19 C71 C72 110.1(10) . . ?
N6 C71 C72 113.3(11) . . ?
O19 C71 H77 108.2 . . ?
N6 C71 H77 108.2 . . ?
C72 C71 H77 108.2 . . ?
O20 C72 C73 111.2(12) . . ?
O20 C72 C71 104.8(9) . . ?
C73 C72 C71 109.1(11) . . ?
O20 C72 H78 110.6 . . ?
C73 C72 H78 110.6 . . ?
C71 C72 H78 110.6 . . ?
O22 C73 C74 108.6(9) . . ?
O22 C73 C72 108.7(11) . . ?
C74 C73 C72 111.0(12) . . ?
O22 C73 H79 109.5 . . ?
C74 C73 H79 109.5 . . ?
C72 C73 H79 109.5 . . ?
O24 C74 C73 107.4(12) . . ?
O24 C74 C75 107.6(10) . . ?
C73 C74 C75 111.7(10) . . ?
O24 C74 H80 110.0 . . ?
C73 C74 H80 110.0 . . ?
C75 C74 H80 110.0 . . ?
O19 C75 C82 105.3(11) . . ?
O19 C75 C74 109.7(10) . . ?
C82 C75 C74 114.4(10) . . ?
O19 C75 H81 109.1 . . ?
C82 C75 H81 109.1 . . ?
C74 C75 H81 109.1 . . ?
C76 O20 C72 117.1(11) . . ?
O21 C76 O20 124.6(14) . . ?
O21 C76 C77 124.0(15) . . ?
O20 C76 C77 111.4(12) . . ?
C76 C77 H82 109.5 . . ?
C76 C77 H83 109.5 . . ?
H82 C77 H83 109.5 . . ?
C76 C77 H84 109.5 . . ?
H82 C77 H84 109.5 . . ?
H83 C77 H84 109.5 . . ?
C78 O22 C73 117.6(11) . . ?
O23 C78 O22 123.1(14) . . ?
O23 C78 C79 129.1(18) . . ?
O22 C78 C79 107.6(15) . . ?
C78 C79 H85 109.5 . . ?
C78 C79 H86 109.5 . . ?
H85 C79 H86 109.5 . . ?
C78 C79 H87 109.5 . . ?
H85 C79 H87 109.5 . . ?
H86 C79 H87 109.5 . . ?
C80 O24 C74 116.8(10) . . ?
O25 C80 O24 124.0(13) . . ?
O25 C80 C81 127.7(11) . . ?
O24 C80 C81 108.3(12) . . ?
C80 C81 H88 109.5 . . ?
C80 C81 H89 109.5 . . ?
H88 C81 H89 109.5 . . ?
C80 C81 H90 109.5 . . ?
H88 C81 H90 109.5 . . ?
H89 C81 H90 109.5 . . ?
O26 C82 C75 107.5(10) . . ?
O26 C82 H91 110.2 . . ?
C75 C82 H91 110.2 . . ?
O26 C82 H92 110.2 . . ?
C75 C82 H92 110.2 . . ?
H91 C82 H92 108.5 . . ?
C83 O26 C82 110.1(15) . . ?
C82 O26 C103 125(2) . . ?
O27 C83 O26 126(2) . . ?
O27 C83 C84 127(2) . . ?
O26 C83 C84 107(2) . . ?
C83 C84 H93 109.5 . . ?
C83 C84 H94 109.5 . . ?
H93 C84 H94 109.5 . . ?
C83 C84 H95 109.5 . . ?
H93 C84 H95 109.5 . . ?
H94 C84 H95 109.5 . . ?
C85 O28 C89 115.1(8) . . ?
O28 C85 N8 104.4(8) . . ?
O28 C85 C86 111.5(8) . . ?
N8 C85 C86 115.8(8) . . ?
O28 C85 H96 108.3 . . ?
N8 C85 H96 108.3 . . ?
C86 C85 H96 108.3 . . ?
O29 C86 C87 107.4(8) . . ?
O29 C86 C85 104.2(8) . . ?
C87 C86 C85 113.7(9) . . ?
O29 C86 H97 110.5 . . ?
C87 C86 H97 110.5 . . ?
C85 C86 H97 110.5 . . ?
O31 C87 C86 107.5(8) . . ?
O31 C87 C88 111.6(9) . . ?
C86 C87 C88 109.7(8) . . ?
O31 C87 H98 109.3 . . ?
C86 C87 H98 109.3 . . ?
C88 C87 H98 109.3 . . ?
O33 C88 C89 109.6(9) . . ?
O33 C88 C87 105.6(10) . . ?
C89 C88 C87 113.5(9) . . ?
O33 C88 H99 109.3 . . ?
C89 C88 H99 109.3 . . ?
C87 C88 H99 109.3 . . ?
O28 C89 C96 105.9(10) . . ?
O28 C89 C88 108.7(9) . . ?
C96 C89 C88 111.2(10) . . ?
O28 C89 H100 110.3 . . ?
C96 C89 H100 110.3 . . ?
C88 C89 H100 110.3 . . ?
C90 O29 C86 117.5(7) . . ?
O30 C90 O29 122.3(9) . . ?
O30 C90 C91 126.4(10) . . ?
O29 C90 C91 111.3(9) . . ?
C90 C91 H101 109.5 . . ?
C90 C91 H102 109.5 . . ?
H101 C91 H102 109.5 . . ?
C90 C91 H103 109.5 . . ?
H101 C91 H103 109.5 . . ?
H102 C91 H103 109.5 . . ?
C92 O31 C87 113.0(8) . . ?
O32 C92 O31 126.5(10) . . ?
O32 C92 C93 125.7(11) . . ?
O31 C92 C93 107.7(10) . . ?
C92 C93 H104 109.5 . . ?
C92 C93 H105 109.5 . . ?
H104 C93 H105 109.5 . . ?
C92 C93 H106 109.5 . . ?
H104 C93 H106 109.5 . . ?
H105 C93 H106 109.5 . . ?
C94 O33 C88 117.1(13) . . ?
O34 C94 O33 123.5(16) . . ?
O34 C94 C95 129.9(14) . . ?
O33 C94 C95 106.5(16) . . ?
C94 C95 H107 109.5 . . ?
C94 C95 H108 109.5 . . ?
H107 C95 H108 109.5 . . ?
C94 C95 H109 109.5 . . ?
H107 C95 H109 109.5 . . ?
H108 C95 H109 109.5 . . ?
O35 C96 C89 112.1(11) . . ?
O35 C96 H110 109.2 . . ?
C89 C96 H110 109.2 . . ?
O35 C96 H111 109.2 . . ?
C89 C96 H111 109.2 . . ?
H110 C96 H111 107.9 . . ?
C97 O35 C96 117.8(14) . . ?
O36 C97 O35 120.6(17) . . ?
O36 C97 C98 128.0(16) . . ?
O35 C97 C98 111.4(17) . . ?
C97 C98 H112 109.5 . . ?
C97 C98 H113 109.5 . . ?
H112 C98 H113 109.5 . . ?
C97 C98 H114 109.5 . . ?
H112 C98 H114 109.5 . . ?
H113 C98 H114 109.5 . . ?
F4 P1 F2 173.3(10) . . ?
F4 P1 F1 85.7(11) . . ?
F2 P1 F1 89.0(10) . . ?
F4 P1 F3 91.8(7) . . ?
F2 P1 F3 92.0(7) . . ?
F1 P1 F3 86.9(8) . . ?
F4 P1 F6 94.0(9) . . ?
F2 P1 F6 91.1(7) . . ?
F1 P1 F6 178.4(10) . . ?
F3 P1 F6 94.7(10) . . ?
F4 P1 F5 86.1(8) . . ?
F2 P1 F5 89.8(8) . . ?
F1 P1 F5 90.2(9) . . ?
F3 P1 F5 176.6(9) . . ?
F6 P1 F5 88.2(9) . . ?
F12 P2 F7 171.1(15) . . ?
F12 P2 F8 99.7(13) . . ?
F7 P2 F8 88.3(12) . . ?
F12 P2 F9 89.6(7) . . ?
F7 P2 F9 94.6(12) . . ?
F8 P2 F9 89.0(9) . . ?
F12 P2 F11 89.3(9) . . ?
F7 P2 F11 87.1(11) . . ?
F8 P2 F11 87.0(8) . . ?
F9 P2 F11 175.6(11) . . ?
F12 P2 F10 91.0(13) . . ?
F7 P2 F10 81.0(10) . . ?
F8 P2 F10 169.3(11) . . ?
F9 P2 F10 92.0(14) . . ?
F11 P2 F10 92.3(15) . . ?
Cl2 C99 Cl1 114.9(15) . . ?
Cl2 C99 H115 108.5 . . ?
Cl1 C99 H115 108.5 . . ?
Cl2 C99 H116 108.5 . . ?
Cl1 C99 H116 108.5 . . ?
H115 C99 H116 107.5 . . ?
Cl4 C100 Cl3 117(2) . . ?
Cl4 C100 H117 107.9 . . ?
Cl3 C100 H117 107.9 . . ?
Cl4 C100 H118 107.9 . . ?
Cl3 C100 H118 107.9 . . ?
H117 C100 H118 107.2 . . ?
O42 C101 O6 107(3) . . ?
O42 C101 C102 133(3) . . ?
O6 C101 C102 120(4) . . ?
C101 C102 H119 109.5 . . ?
C101 C102 H120 109.5 . . ?
H119 C102 H120 109.5 . . ?
C101 C102 H121 109.5 . . ?
H119 C102 H121 109.5 . . ?
H120 C102 H121 109.5 . . ?
O43 C103 O26 117(4) . . ?
O43 C103 C104 126(4) . . ?
O26 C103 C104 116(3) . . ?
C103 C104 H122 109.5 . . ?
C103 C104 H123 109.5 . . ?
H122 C104 H123 109.5 . . ?
C103 C104 H124 109.5 . . ?
H122 C104 H124 109.5 . . ?
H123 C104 H124 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
Pt2 S1 C1 C6 128.9(9) . . . . ?
Pt1 S1 C1 C6 -131.0(9) . . . . ?
Pt2 S1 C1 C2 -57.3(11) . . . . ?
Pt1 S1 C1 C2 42.8(11) . . . . ?
C6 C1 C2 C3 -0.8(17) . . . . ?
S1 C1 C2 C3 -174.4(8) . . . . ?
C1 C2 C3 C4 1.5(15) . . . . ?
C2 C3 C4 C5 -3.0(15) . . . . ?
C2 C3 C4 C7 177.8(10) . . . . ?
C3 C4 C5 C6 3.8(16) . . . . ?
C7 C4 C5 C6 -177.0(11) . . . . ?
C2 C1 C6 C5 1.5(19) . . . . ?
S1 C1 C6 C5 175.3(9) . . . . ?
C4 C5 C6 C1 -3.0(18) . . . . ?
Pt1 S2 C8 C13 119.5(10) . . . . ?
Pt2 S2 C8 C13 -140.5(10) . . . . ?
Pt1 S2 C8 C9 -63.1(12) . . . . ?
Pt2 S2 C8 C9 36.9(12) . . . . ?
C13 C8 C9 C10 1(2) . . . . ?
S2 C8 C9 C10 -176.7(11) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C9 C10 C11 C14 176.6(13) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C14 C11 C12 C13 -177.0(13) . . . . ?
C9 C8 C13 C12 -1(2) . . . . ?
S2 C8 C13 C12 176.5(11) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
N2 C15 N1 C16 -0.8(14) . . . . ?
Pt1 C15 N1 C16 169.8(10) . . . . ?
N2 C15 N1 C18 -177.9(11) . . . . ?
Pt1 C15 N1 C18 -7.3(18) . . . . ?
C15 N1 C16 C17 -0.4(16) . . . . ?
C18 N1 C16 C17 176.9(12) . . . . ?
N1 C16 C17 N2 1.3(16) . . . . ?
N1 C15 N2 C17 1.6(14) . . . . ?
Pt1 C15 N2 C17 -169.4(9) . . . . ?
N1 C15 N2 C29 179.2(11) . . . . ?
Pt1 C15 N2 C29 8.1(17) . . . . ?
C16 C17 N2 C15 -1.9(15) . . . . ?
C16 C17 N2 C29 -179.4(12) . . . . ?
C15 N1 C18 C19 -98.5(14) . . . . ?
C16 N1 C18 C19 84.7(15) . . . . ?
N1 C18 C19 C24 100.9(17) . . . . ?
N1 C18 C19 C20 -81.8(17) . . . . ?
C24 C19 C20 C21 -3(3) . . . . ?
C18 C19 C20 C21 179.6(17) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
C18 C19 C24 C23 178.4(15) . . . . ?
C20 C19 C24 C25 -177.5(15) . . . . ?
C18 C19 C24 C25 0(2) . . . . ?
C22 C23 C24 C19 2(2) . . . . ?
C22 C23 C24 C25 -179.3(15) . . . . ?
C19 C24 C25 N3 -99.6(16) . . . . ?
C23 C24 C25 N3 81.7(16) . . . . ?
N4 C26 N3 C27 3.9(18) . . . . ?
Pt1 C26 N3 C27 -172.6(14) . . . . ?
N4 C26 N3 C25 -177.3(14) . . . . ?
Pt1 C26 N3 C25 6(2) . . . . ?
C24 C25 N3 C26 99.1(16) . . . . ?
C24 C25 N3 C27 -82(2) . . . . ?
C26 N3 C27 C28 -5(2) . . . . ?
C25 N3 C27 C28 176.4(16) . . . . ?
N3 C27 C28 N4 4(2) . . . . ?
C27 C28 N4 C26 -1(2) . . . . ?
C27 C28 N4 C43 -173.9(16) . . . . ?
N3 C26 N4 C28 -1.6(16) . . . . ?
Pt1 C26 N4 C28 175.0(11) . . . . ?
N3 C26 N4 C43 171.0(12) . . . . ?
Pt1 C26 N4 C43 -12.4(19) . . . . ?
C33 O1 C29 N2 169.8(9) . . . . ?
C33 O1 C29 C30 -65.0(13) . . . . ?
C15 N2 C29 O1 -118.0(12) . . . . ?
C17 N2 C29 O1 59.2(14) . . . . ?
C15 N2 C29 C30 118.9(13) . . . . ?
C17 N2 C29 C30 -63.8(16) . . . . ?
O1 C29 C30 O2 178.8(10) . . . . ?
N2 C29 C30 O2 -58.4(14) . . . . ?
O1 C29 C30 C31 59.0(14) . . . . ?
N2 C29 C30 C31 -178.1(11) . . . . ?
O2 C30 C31 O4 71.0(13) . . . . ?
C29 C30 C31 O4 -170.7(11) . . . . ?
O2 C30 C31 C32 -170.0(10) . . . . ?
C29 C30 C31 C32 -51.7(14) . . . . ?
O4 C31 C32 O6 -73.1(14) . . . . ?
C30 C31 C32 O6 169.1(10) . . . . ?
O4 C31 C32 C33 170.1(13) . . . . ?
C30 C31 C32 C33 52.3(16) . . . . ?
C29 O1 C33 C32 62.9(13) . . . . ?
C29 O1 C33 C40 -175.0(10) . . . . ?
O6 C32 C33 O1 -170.4(11) . . . . ?
C31 C32 C33 O1 -56.3(16) . . . . ?
O6 C32 C33 C40 71.7(18) . . . . ?
C31 C32 C33 C40 -174.2(15) . . . . ?
C31 C30 O2 C34 -139.9(12) . . . . ?
C29 C30 O2 C34 100.6(14) . . . . ?
C30 O2 C34 O3 11(2) . . . . ?
C30 O2 C34 C35 -169.0(12) . . . . ?
C30 C31 O4 C36 -138.8(13) . . . . ?
C32 C31 O4 C36 103.2(15) . . . . ?
C31 O4 C36 O5 7(3) . . . . ?
C31 O4 C36 C37 -172.8(14) . . . . ?
C33 C32 O6 C38 -107.6(17) . . . . ?
C31 C32 O6 C38 132.4(15) . . . . ?
C33 C32 O6 C101 -146(3) . . . . ?
C31 C32 O6 C101 94(3) . . . . ?
C32 O6 C38 O7 19(4) . . . . ?
C32 O6 C38 C39 -173.6(17) . . . . ?
O1 C33 C40 O8 -51.2(15) . . . . ?
C32 C33 C40 O8 68.0(19) . . . . ?
C33 C40 O8 C41 173.1(16) . . . . ?
C40 O8 C41 O9 26(3) . . . . ?
C40 O8 C41 C42 -175.6(16) . . . . ?
C47 O10 C43 N4 -166.1(10) . . . . ?
C47 O10 C43 C44 -40.1(15) . . . . ?
C28 N4 C43 O10 22.6(18) . . . . ?
C26 N4 C43 O10 -148.9(12) . . . . ?
C28 N4 C43 C44 -101.5(16) . . . . ?
C26 N4 C43 C44 87.0(15) . . . . ?
O10 C43 C44 O11 92.9(11) . . . . ?
N4 C43 C44 O11 -147.3(9) . . . . ?
O10 C43 C44 C45 -20.4(14) . . . . ?
N4 C43 C44 C45 99.5(11) . . . . ?
O11 C44 C45 O13 175.7(8) . . . . ?
C43 C44 C45 O13 -72.7(11) . . . . ?
O11 C44 C45 C46 -61.6(11) . . . . ?
C43 C44 C45 C46 50.0(13) . . . . ?
O13 C45 C46 O15 -142.3(8) . . . . ?
C44 C45 C46 O15 99.3(10) . . . . ?
O13 C45 C46 C47 98.2(11) . . . . ?
C44 C45 C46 C47 -20.1(14) . . . . ?
C43 O10 C47 C46 72.5(13) . . . . ?
C43 O10 C47 C54 -162.1(11) . . . . ?
O15 C46 C47 O10 -154.1(9) . . . . ?
C45 C46 C47 O10 -37.1(14) . . . . ?
O15 C46 C47 C54 83.6(14) . . . . ?
C45 C46 C47 C54 -159.4(12) . . . . ?
C45 C44 O11 C48 -76.8(10) . . . . ?
C43 C44 O11 C48 165.1(8) . . . . ?
C44 O11 C48 O12 -14.4(13) . . . . ?
C44 O11 C48 C49 164.0(8) . . . . ?
C44 C45 O13 C50 -158.8(9) . . . . ?
C46 C45 O13 C50 78.8(12) . . . . ?
C45 O13 C50 O14 -4.9(16) . . . . ?
C45 O13 C50 C51 174.8(10) . . . . ?
C47 C46 O15 C52 -110.8(11) . . . . ?
C45 C46 O15 C52 128.4(10) . . . . ?
C46 O15 C52 O16 2.0(19) . . . . ?
C46 O15 C52 C53 -175.7(12) . . . . ?
O10 C47 C54 O17 67.9(16) . . . . ?
C46 C47 C54 O17 -169.4(12) . . . . ?
C47 C54 O17 C55 169.7(14) . . . . ?
C54 O17 C55 O18 -2(3) . . . . ?
C54 O17 C55 C56 176.8(15) . . . . ?
N6 C57 N5 C58 -0.9(15) . . . . ?
Pt2 C57 N5 C58 177.4(10) . . . . ?
N6 C57 N5 C60 -172.6(12) . . . . ?
Pt2 C57 N5 C60 5.7(19) . . . . ?
C57 N5 C58 C59 1.4(19) . . . . ?
C60 N5 C58 C59 173.2(14) . . . . ?
N5 C58 C59 N6 -1.2(19) . . . . ?
N5 C57 N6 C59 0.2(16) . . . . ?
Pt2 C57 N6 C59 -178.2(11) . . . . ?
N5 C57 N6 C71 178.9(13) . . . . ?
Pt2 C57 N6 C71 0.4(19) . . . . ?
C58 C59 N6 C57 0.7(19) . . . . ?
C58 C59 N6 C71 -178.0(15) . . . . ?
C57 N5 C60 C61 -108.9(14) . . . . ?
C58 N5 C60 C61 80.7(15) . . . . ?
N5 C60 C61 C62 -87.7(14) . . . . ?
N5 C60 C61 C66 95.8(14) . . . . ?
C66 C61 C62 C63 -3(2) . . . . ?
C60 C61 C62 C63 -179.2(12) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C63 C64 C65 C66 2.4(19) . . . . ?
C62 C61 C66 C65 2.0(18) . . . . ?
C60 C61 C66 C65 178.4(11) . . . . ?
C62 C61 C66 C67 -176.9(12) . . . . ?
C60 C61 C66 C67 -0.5(18) . . . . ?
C64 C65 C66 C61 -1.8(17) . . . . ?
C64 C65 C66 C67 177.2(11) . . . . ?
C61 C66 C67 N7 -97.9(13) . . . . ?
C65 C66 C67 N7 83.2(12) . . . . ?
N8 C68 N7 C69 0.5(12) . . . . ?
Pt2 C68 N7 C69 -172.8(8) . . . . ?
N8 C68 N7 C67 -178.9(9) . . . . ?
Pt2 C68 N7 C67 7.8(15) . . . . ?
C66 C67 N7 C68 102.4(12) . . . . ?
C66 C67 N7 C69 -77.0(13) . . . . ?
C68 N7 C69 C70 -1.4(13) . . . . ?
C67 N7 C69 C70 178.1(10) . . . . ?
N7 C69 C70 N8 1.6(13) . . . . ?
N7 C68 N8 C70 0.5(11) . . . . ?
Pt2 C68 N8 C70 174.0(7) . . . . ?
N7 C68 N8 C85 171.5(9) . . . . ?
Pt2 C68 N8 C85 -15.0(14) . . . . ?
C69 C70 N8 C68 -1.3(12) . . . . ?
C69 C70 N8 C85 -172.5(10) . . . . ?
C75 O19 C71 N6 171.4(9) . . . . ?
C75 O19 C71 C72 -64.0(12) . . . . ?
C57 N6 C71 O19 -106.8(13) . . . . ?
C59 N6 C71 O19 71.6(17) . . . . ?
C57 N6 C71 C72 130.5(13) . . . . ?
C59 N6 C71 C72 -51.1(19) . . . . ?
O19 C71 C72 O20 177.9(10) . . . . ?
N6 C71 C72 O20 -60.1(14) . . . . ?
O19 C71 C72 C73 58.9(13) . . . . ?
N6 C71 C72 C73 -179.2(10) . . . . ?
O20 C72 C73 O22 72.6(12) . . . . ?
C71 C72 C73 O22 -172.4(10) . . . . ?
O20 C72 C73 C74 -168.0(10) . . . . ?
C71 C72 C73 C74 -52.9(13) . . . . ?
O22 C73 C74 O24 -70.2(13) . . . . ?
C72 C73 C74 O24 170.2(9) . . . . ?
O22 C73 C74 C75 171.9(11) . . . . ?
C72 C73 C74 C75 52.4(14) . . . . ?
C71 O19 C75 C82 -174.8(9) . . . . ?
C71 O19 C75 C74 61.7(12) . . . . ?
O24 C74 C75 O19 -173.5(9) . . . . ?
C73 C74 C75 O19 -55.8(14) . . . . ?
O24 C74 C75 C82 68.4(14) . . . . ?
C73 C74 C75 C82 -173.9(12) . . . . ?
C73 C72 O20 C76 -131.1(13) . . . . ?
C71 C72 O20 C76 111.3(14) . . . . ?
C72 O20 C76 O21 21(3) . . . . ?
C72 O20 C76 C77 -160.3(13) . . . . ?
C74 C73 O22 C78 101.2(14) . . . . ?
C72 C73 O22 C78 -137.9(12) . . . . ?
C73 O22 C78 O23 7(2) . . . . ?
C73 O22 C78 C79 -169.2(11) . . . . ?
C73 C74 O24 C80 135.4(11) . . . . ?
C75 C74 O24 C80 -104.1(12) . . . . ?
C74 O24 C80 O25 11.4(18) . . . . ?
C74 O24 C80 C81 -169.6(11) . . . . ?
O19 C75 C82 O26 -52.7(12) . . . . ?
C74 C75 C82 O26 67.9(14) . . . . ?
C75 C82 O26 C83 161.1(16) . . . . ?
C75 C82 O26 C103 -171.3(19) . . . . ?
C82 O26 C83 O27 6(4) . . . . ?
C82 O26 C83 C84 -177.3(18) . . . . ?
C89 O28 C85 N8 -163.5(8) . . . . ?
C89 O28 C85 C86 -37.8(11) . . . . ?
C68 N8 C85 O28 -150.5(9) . . . . ?
C70 N8 C85 O28 19.3(12) . . . . ?
C68 N8 C85 C86 86.5(12) . . . . ?
C70 N8 C85 C86 -103.6(11) . . . . ?
O28 C85 C86 O29 91.7(9) . . . . ?
N8 C85 C86 O29 -149.2(8) . . . . ?
O28 C85 C86 C87 -24.9(11) . . . . ?
N8 C85 C86 C87 94.3(10) . . . . ?
O29 C86 C87 O31 178.2(8) . . . . ?
C85 C86 C87 O31 -67.1(10) . . . . ?
O29 C86 C87 C88 -60.2(11) . . . . ?
C85 C86 C87 C88 54.5(11) . . . . ?
O31 C87 C88 O33 -144.5(8) . . . . ?
C86 C87 C88 O33 96.4(10) . . . . ?
O31 C87 C88 C89 95.4(11) . . . . ?
C86 C87 C88 C89 -23.7(13) . . . . ?
C85 O28 C89 C96 -171.7(9) . . . . ?
C85 O28 C89 C88 68.7(11) . . . . ?
O33 C88 C89 O28 -150.6(9) . . . . ?
C87 C88 C89 O28 -32.8(13) . . . . ?
O33 C88 C89 C96 93.3(12) . . . . ?
C87 C88 C89 C96 -149.0(10) . . . . ?
C87 C86 O29 C90 -76.1(10) . . . . ?
C85 C86 O29 C90 163.0(8) . . . . ?
C86 O29 C90 O30 -12.1(14) . . . . ?
C86 O29 C90 C91 168.3(8) . . . . ?
C86 C87 O31 C92 -162.1(9) . . . . ?
C88 C87 O31 C92 77.5(11) . . . . ?
C87 O31 C92 O32 -3.5(18) . . . . ?
C87 O31 C92 C93 179.0(9) . . . . ?
C89 C88 O33 C94 -104.0(12) . . . . ?
C87 C88 O33 C94 133.3(11) . . . . ?
C88 O33 C94 O34 4(2) . . . . ?
C88 O33 C94 C95 -172.7(10) . . . . ?
O28 C89 C96 O35 68.7(13) . . . . ?
C88 C89 C96 O35 -173.4(10) . . . . ?
C89 C96 O35 C97 100.8(14) . . . . ?
C96 O35 C97 O36 1(2) . . . . ?
C96 O35 C97 C98 -177.0(14) . . . . ?
C32 O6 C101 O42 0(6) . . . . ?
C32 O6 C101 C102 -177(3) . . . . ?
C82 O26 C103 O43 12(4) . . . . ?
C82 O26 C103 C104 -174(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H15 O16 0.95 2.47 3.299(17) 145.3 1_556 yes
C18 H17 O14 0.99 2.63 3.561(14) 157.1 1_556 yes
C18 H18 O37 0.99 2.54 3.30(2) 133.3 . yes
C25 H23 O7^a 0.99 2.46 3.25(3) 135.7 1_655 yes
C27 H25 O7^a 0.95 2.12 2.89(3) 137.1 1_655 yes
C27 H25 O42^b 0.95 2.44 3.34(3) 158.9 1_655 yes
C28 H26 Cl2 0.95 2.96 3.745(15) 140.2 . yes
C29 H27 S1 1.00 3.02 3.519(11) 111.9 . yes
C33 H31 O30 1.00 2.51 3.345(16) 140.8 . yes
C35 H33 O10 0.98 2.54 3.330(18) 138.1 . yes
C35 H33 O17 0.98 2.59 3.40(2) 139.9 . yes
C39^a H39^a Cl2 0.98 2.84 3.67(3) 142.1 1_455 yes
C40 H42 O7^a 0.99 2.54 3.06(2) 112.5 . yes
C43 H46 O2 1.00 2.32 3.151(15) 139.9 . yes
C44 H47 S2 1.00 2.74 3.626(10) 148.2 . yes
C45 H48 O12 1.00 2.61 3.123(13) 111.8 . yes
C46 H49 Cl1 1.00 2.96 3.868(14) 151.6 . yes
C47 H50 O5 1.00 2.46 3.32(2) 144.2 . yes
C47 H50 O11 1.00 2.33 2.839(14) 110.6 . yes
C49 H51 O6 0.98 2.65 3.422(18) 136.0 . yes
C49 H51 O30 0.98 2.64 3.267(15) 122.2 . yes
C49 H53 F7 0.98 2.52 3.19(2) 125.9 1_454 yes
C51 H56 O27^a 0.98 2.46 3.21(2) 132.4 . yes
C53 H58 O41 0.98 2.62 3.57(2) 162.1 1_455 yes
C54 H61 F6 0.99 2.59 3.39(2) 137.5 . yes
C56 H64 F4 0.98 2.58 3.34(3) 134.6 . yes
C58 H65 O34 0.95 2.31 3.102(16) 141.0 1_655 yes
C60 H67 O32 0.99 2.54 3.510(14) 167.9 1_655 yes
C60 H68 O37 0.99 2.59 3.35(3) 133.8 . yes
C67 H74 O25 0.99 2.57 3.358(14) 136.3 1_556 yes
C69 H75 O25 0.95 2.27 3.010(14) 134.3 1_556 yes
C70 H76 F4 0.95 2.31 3.158(15) 148.2 2_556 yes
C72 H78 Cl3 1.00 2.70 3.596(16) 148.9 2_656 yes
C74 H80 Cl3 1.00 2.84 3.697(19) 143.7 2_656 yes
C75 H81 O12 1.00 2.54 3.308(14) 133.9 . yes
C77 H83 O28 0.98 2.47 3.364(19) 152.3 . yes
C77 H84 O3 0.98 2.23 3.109(19) 148.4 2_556 yes
C81 H88 F3 0.98 2.45 3.409(18) 167.1 2 yes
C82 H92 O25 0.99 2.61 3.147(16) 113.9 . yes
C84^a H93^a F10 0.98 2.22 2.99(4) 134.3 1_554 yes
C85 H96 O20 1.00 2.31 3.155(13) 141.4 . yes
C86 H97 S1 1.00 2.66 3.595(11) 155.0 . yes
C87 H98 O30 1.00 2.60 3.108(13) 111.6 . yes
C91 H101 O12 0.98 2.41 3.259(14) 144.5 . yes
C91 H102 O23 0.98 2.57 3.537(18) 168.6 . yes
C91 H103 F11 0.98 2.54 3.213(17) 125.5 1_454 yes
C93 H104 F3 0.98 2.50 3.48(2) 179.0 2_556 yes
C96 H110 O34 0.99 2.65 3.354(17) 128.6 . yes
C96 H111 F1 0.99 2.62 3.53(2) 152.9 2_556 yes
C98 H113 O3 0.98 2.45 3.37(2) 156.1 2_556 yes
C98 H114 O16 0.98 2.61 3.34(2) 130.6 2 yes
C99 H115 F2 0.99 2.62 3.45(3) 142.2 . yes
C99 H115 F6 0.99 2.37 3.24(3) 146.5 . yes
C100 H117 O18 0.99 2.09 3.07(4) 171.0 1_656 yes
C100 H118 O22 0.99 2.62 3.25(4) 121.5 2_646 yes
C102^b H120^b O41 0.98 2.10 2.81(5) 128.0 1_455 yes
C104^b H122^b F10 0.98 2.38 3.25(6) 146.6 1_554 yes





# start Validation Reply Form
_vrf_PLAT971_PtC4STol            
;
PROBLEM: Check Calcd Resid. Dens. 0.98Ang From Pt2 3.66 eA-3
RESPONSE: The large residual densities locate around on Pt atoms 
in the distance smaller 1.2 angstrom and 
the intensities are smaller than the 0.1*Z eA^-3. 
;
# end Validation Reply Form
