# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_yqwh2
_database_code_depnum_ccdc_archive 'CCDC 1478248'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        
'Dithienylbenzenedithiophene bis(platinum bisacetylide)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H126 P4 Pt2 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1802.16

_chemical_melting_point          477

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7253(4)
_cell_length_b                   8.8911(3)
_cell_length_c                   37.7183(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                90
_cell_volume                     4255.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5149
_cell_measurement_theta_min      2.3538
_cell_measurement_theta_max      23.8409
_cell_measurement_temperature    99.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1844

_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS V2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.66

_exptl_special_details           
;
;

_diffrn_ambient_temperature      99.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42733
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49

_refine_special_details          
;
;

_reflns_number_total             10187
_reflns_number_gt                7217
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0986
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_number_reflns         10187
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.987
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.65759(2) 0.60016(2) 0.38395(2) 0.01553(6) Uani d . . . 1.0 . .
S S1 0.28850(18) 1.1631(3) 0.48088(6) 0.0179(6) Uani d . P . 0.734(5) A 1
S S2 0.2024(2) 1.0308(3) 0.37065(7) 0.0437(8) Uani d . P . 0.734(5) A 1
P P1 0.74625(10) 0.80831(16) 0.36604(4) 0.0170(3) Uani d . . . 1.0 . .
P P2 0.55860(11) 0.39862(17) 0.40012(4) 0.0214(3) Uani d . . . 1.0 . .
C C1 0.7148(4) 0.4654(6) 0.34705(14) 0.0200(12) Uani d . . . 1.0 . .
C C2 0.7501(4) 0.3819(6) 0.32651(14) 0.0205(12) Uani d . . . 1.0 . .
C C3 0.7918(4) 0.2815(6) 0.30073(13) 0.0182(11) Uani d . . . 1.0 . .
C C4 0.8993(4) 0.2736(6) 0.29641(15) 0.0251(13) Uani d . . . 1.0 . .
H H4 0.9467 0.336 0.3104 0.03 Uiso calc U . R 1.0 . .
C C5 0.9382(5) 0.1758(7) 0.27195(16) 0.0317(14) Uani d . . . 1.0 . .
H H5 1.0118 0.1706 0.2695 0.038 Uiso calc U . R 1.0 . .
C C6 0.8703(5) 0.0862(7) 0.25118(15) 0.0336(15) Uani d . . . 1.0 . .
H H6 0.8969 0.019 0.2344 0.04 Uiso calc U . R 1.0 . .
C C7 0.7638(5) 0.0945(7) 0.25479(15) 0.0304(13) Uani d . . . 1.0 . .
H H7 0.7168 0.0324 0.2406 0.036 Uiso calc U . R 1.0 . .
C C8 0.7247(4) 0.1924(6) 0.27892(15) 0.0238(12) Uani d . . . 1.0 . .
H H8 0.6507 0.199 0.2807 0.029 Uiso calc U . R 1.0 . .
C C9 0.6524(4) 0.9499(6) 0.34964(15) 0.0252(13) Uani d . . . 1.0 . .
H H9A 0.6125 0.9842 0.3697 0.03 Uiso calc U . R 1.0 . .
H H9B 0.692 1.0375 0.3414 0.03 Uiso calc U . R 1.0 . .
C C10 0.5742(4) 0.8999(7) 0.31954(16) 0.0333(14) Uani d . . . 1.0 . .
H H10A 0.5651 0.9819 0.3018 0.04 Uiso calc U . R 1.0 . .
H H10B 0.6032 0.8116 0.3076 0.04 Uiso calc U . R 1.0 . .
C C11 0.4693(5) 0.8598(9) 0.3321(2) 0.056(2) Uani d . . . 1.0 . .
H H11A 0.4435 0.9452 0.3459 0.067 Uiso calc U . R 1.0 . .
H H11B 0.4779 0.7723 0.3483 0.067 Uiso calc U . R 1.0 . .
C C12 0.3876(5) 0.8223(10) 0.3022(2) 0.059(2) Uani d . . . 1.0 . .
H H12A 0.3805 0.9069 0.2856 0.088 Uiso calc U . R 1.0 . .
H H12B 0.3197 0.8031 0.3121 0.088 Uiso calc U . R 1.0 . .
H H12C 0.4097 0.7324 0.2897 0.088 Uiso calc U . R 1.0 . .
C C13 0.8234(4) 0.9023(6) 0.40240(15) 0.0245(12) Uani d . . . 1.0 . .
H H13A 0.8765 0.9678 0.3923 0.029 Uiso calc U . R 1.0 . .
H H13B 0.7761 0.9673 0.4153 0.029 Uiso calc U . R 1.0 . .
C C14 0.8794(4) 0.7941(8) 0.42854(16) 0.0330(15) Uani d . . . 1.0 . .
H H14A 0.8268 0.725 0.4377 0.04 Uiso calc U . R 1.0 . .
H H14B 0.9296 0.7327 0.4159 0.04 Uiso calc U . R 1.0 . .
C C15 0.9383(5) 0.8719(9) 0.45946(17) 0.047(2) Uani d . . . 1.0 . .
H H15A 0.8908 0.9449 0.47 0.056 Uiso calc U . R 1.0 . .
H H15B 0.9982 0.9286 0.4507 0.056 Uiso calc U . R 1.0 . .
C C16 0.9800(5) 0.7617(10) 0.48818(18) 0.058(2) Uani d . . . 1.0 . .
H H16A 1.0296 0.6919 0.4782 0.087 Uiso calc U . R 1.0 . .
H H16B 0.9211 0.7049 0.4969 0.087 Uiso calc U . R 1.0 . .
H H16C 1.0161 0.8174 0.5079 0.087 Uiso calc U . R 1.0 . .
C C17 0.8338(4) 0.7908(7) 0.32999(15) 0.0248(13) Uani d . . . 1.0 . .
H H17A 0.7958 0.736 0.3101 0.03 Uiso calc U . R 1.0 . .
H H17B 0.8494 0.8929 0.3213 0.03 Uiso calc U . R 1.0 . .
C C18 0.9374(4) 0.7109(7) 0.33940(16) 0.0291(14) Uani d . . . 1.0 . .
H H18A 0.9788 0.7698 0.3578 0.035 Uiso calc U . R 1.0 . .
H H18B 0.9227 0.6113 0.3497 0.035 Uiso calc U . R 1.0 . .
C C19 1.0026(5) 0.6891(8) 0.30810(18) 0.0384(16) Uani d . . . 1.0 . .
H H19A 1.014 0.7883 0.2971 0.046 Uiso calc U . R 1.0 . .
H H19B 0.9622 0.6263 0.2902 0.046 Uiso calc U . R 1.0 . .
C C20 1.1081(5) 0.6163(8) 0.3171(2) 0.055(2) Uani d . . . 1.0 . .
H H20A 1.1444 0.6025 0.2953 0.082 Uiso calc U . R 1.0 . .
H H20B 1.0979 0.5183 0.3282 0.082 Uiso calc U . R 1.0 . .
H H20C 1.1507 0.6809 0.3336 0.082 Uiso calc U . R 1.0 . .
C C21 0.6346(4) 0.2442(6) 0.42060(16) 0.0270(14) Uani d . . . 1.0 . .
H H21A 0.5879 0.1553 0.4211 0.032 Uiso calc U . R 1.0 . .
H H21B 0.6915 0.2189 0.4051 0.032 Uiso calc U . R 1.0 . .
C C22 0.6848(5) 0.2697(7) 0.45834(16) 0.0315(15) Uani d . . . 1.0 . .
H H22A 0.6285 0.2962 0.474 0.038 Uiso calc U . R 1.0 . .
H H22B 0.7167 0.174 0.4672 0.038 Uiso calc U . R 1.0 . .
C C23 0.7685(4) 0.3912(7) 0.46159(16) 0.0316(14) Uani d . . . 1.0 . .
H H23A 0.7989 0.395 0.4865 0.038 Uiso calc U . R 1.0 . .
H H23B 0.735 0.4897 0.456 0.038 Uiso calc U . R 1.0 . .
C C24 0.8569(5) 0.3666(7) 0.43720(18) 0.0371(16) Uani d . . . 1.0 . .
H H24A 0.8308 0.387 0.4126 0.056 Uiso calc U . R 1.0 . .
H H24B 0.8814 0.2623 0.4393 0.056 Uiso calc U . R 1.0 . .
H H24C 0.9154 0.4348 0.4441 0.056 Uiso calc U . R 1.0 . .
C C25 0.4889(4) 0.3040(7) 0.36243(15) 0.0286(13) Uani d . . . 1.0 . .
H H25A 0.5388 0.2341 0.352 0.034 Uiso calc U . R 1.0 . .
H H25B 0.4321 0.2423 0.3716 0.034 Uiso calc U . R 1.0 . .
C C26 0.4398(5) 0.4031(8) 0.33251(16) 0.0352(15) Uani d . . . 1.0 . .
H H26A 0.4944 0.4704 0.3239 0.042 Uiso calc U . R 1.0 . .
H H26B 0.3841 0.4667 0.3418 0.042 Uiso calc U . R 1.0 . .
C C27 0.3924(6) 0.3073(10) 0.3017(2) 0.061(2) Uani d . . . 1.0 . .
H H27A 0.449 0.2432 0.2933 0.073 Uiso calc U . R 1.0 . .
H H27B 0.3393 0.2394 0.3111 0.073 Uiso calc U . R 1.0 . .
C C28 0.3445(7) 0.3836(11) 0.2724(2) 0.079(3) Uani d . . . 1.0 . .
H H28A 0.3306 0.3129 0.2527 0.118 Uiso calc U . R 1.0 . .
H H28B 0.3914 0.4635 0.2652 0.118 Uiso calc U . R 1.0 . .
H H28C 0.2779 0.4277 0.2788 0.118 Uiso calc U . R 1.0 . .
C C29 0.4593(4) 0.4391(6) 0.43136(16) 0.0262(14) Uani d . . . 1.0 . .
H H29A 0.4351 0.343 0.4412 0.031 Uiso calc U . R 1.0 . .
H H29B 0.4924 0.4987 0.4514 0.031 Uiso calc U . R 1.0 . .
C C30 0.3640(4) 0.5247(7) 0.41503(16) 0.0289(14) Uani d . . . 1.0 . .
H H30A 0.3884 0.6081 0.4003 0.035 Uiso calc U . R 1.0 . .
H H30B 0.3208 0.4563 0.3992 0.035 Uiso calc U . R 1.0 . .
C C31 0.2963(5) 0.5881(8) 0.44281(19) 0.0409(17) Uani d . . . 1.0 . .
H H31A 0.277 0.5064 0.4589 0.049 Uiso calc U . R 1.0 . .
H H31B 0.3371 0.6642 0.4572 0.049 Uiso calc U . R 1.0 . .
C C32 0.1971(5) 0.6597(9) 0.4259(2) 0.058(2) Uani d . . . 1.0 . .
H H32A 0.2159 0.7353 0.4085 0.087 Uiso calc U . R 1.0 . .
H H32B 0.1584 0.7081 0.4443 0.087 Uiso calc U . R 1.0 . .
H H32C 0.1527 0.5822 0.4139 0.087 Uiso calc U . R 1.0 . .
C C33 0.6069(4) 0.7322(6) 0.42211(14) 0.0190(12) Uani d . . . 1.0 . .
C C34 0.5803(4) 0.8112(6) 0.44595(14) 0.0203(12) Uani d . . . 1.0 . .
C C35 0.5414(4) 0.9057(6) 0.47294(14) 0.0177(11) Uani d . . . 1.0 . .
C C36 0.4473(4) 0.9858(6) 0.46680(13) 0.0168(11) Uani d . . . 1.0 . .
C C37 0.4068(4) 1.0767(6) 0.49329(14) 0.0175(11) Uani d . . . 1.0 . .
C C38 0.2892(4) 1.0838(6) 0.43863(14) 0.0190(11) Uani d . . . 1.0 . .
C C39 0.3769(13) 0.9979(18) 0.4362(4) 0.031(4) Uani d . P . 0.734(5) A 1
H H39 0.3903 0.948 0.4147 0.037 Uiso calc U P R 0.734(5) A 1
C C40 0.2036(4) 1.1174(6) 0.41213(15) 0.0228(12) Uani d . . . 1.0 . .
C C41 0.1205(11) 1.2035(18) 0.4129(4) 0.044(4) Uani d . P . 0.734(5) A 1
H H41 0.1081 1.2592 0.4336 0.052 Uiso calc U P R 0.734(5) A 1
C C42 0.0481(5) 1.2128(8) 0.38168(18) 0.0412(17) Uani d . . . 1.0 . .
H H42 -0.0133 1.2735 0.3785 0.049 Uiso calc U . R 1.0 A 1
C C43 0.0858(5) 1.1179(8) 0.3582(2) 0.0485(19) Uani d . . . 1.0 . .
H H43 0.0495 1.0998 0.3356 0.058 Uiso calc U . R 1.0 A 1
S S1A 0.3835(8) 0.9692(12) 0.4261(2) 0.0172(19) Uani d . P . 0.266(5) A 2
C C39A 0.307(3) 1.133(4) 0.4728(8) 0.031(4) Uani d . P . 0.266(5) A 2
H H39A 0.2597 1.1992 0.4833 0.037 Uiso calc U P R 0.266(5) A 2
C C41A 0.167(2) 1.040(4) 0.3839(8) 0.044(4) Uani d . P . 0.266(5) A 2
H H41A 0.1899 0.9404 0.3798 0.052 Uiso calc U P R 0.266(5) A 2
S S2A 0.1068(8) 1.2514(13) 0.4222(3) 0.039(2) Uani d . P . 0.266(5) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C33 . 2.000(5) ?
Pt1 C1 . 2.013(5) ?
Pt1 P1 . 2.2949(14) ?
Pt1 P2 . 2.2985(14) ?
S1 C37 . 1.724(6) ?
S1 C38 . 1.743(6) ?
S2 C43 . 1.709(7) ?
S2 C40 . 1.743(6) ?
P1 C9 . 1.812(6) ?
P1 C17 . 1.827(5) ?
P1 C13 . 1.829(5) ?
P2 C21 . 1.819(6) ?
P2 C25 . 1.824(6) ?
P2 C29 . 1.826(5) ?
C1 C2 . 1.185(7) ?
C2 C3 . 1.449(7) ?
C3 C8 . 1.389(7) ?
C3 C4 . 1.391(7) ?
C4 C5 . 1.385(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.377(9) ?
C5 H5 . 0.95 ?
C6 C7 . 1.374(8) ?
C6 H6 . 0.95 ?
C7 C8 . 1.379(8) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C10 . 1.520(8) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.492(9) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.513(10) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.517(8) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.507(8) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.526(9) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.516(8) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.504(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.507(9) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.533(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.515(8) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.521(8) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.528(8) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.529(9) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.398(11) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.524(8) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.514(8) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.512(9) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.209(7) ?
C34 C35 . 1.435(7) ?
C35 C36 . 1.398(7) ?
C35 C37 3_676 1.399(7) ?
C36 C37 . 1.412(7) ?
C36 C39 . 1.413(16) ?
C36 S1A . 1.689(10) ?
C37 C35 3_676 1.399(7) ?
C37 C39A . 1.52(4) ?
C38 C39 . 1.361(16) ?
C38 C39A . 1.36(3) ?
C38 C40 . 1.454(8) ?
C38 S1A . 1.668(10) ?
C39 H39 . 0.95 ?
C40 C41 . 1.307(14) ?
C40 C41A . 1.32(3) ?
C40 S2A . 1.775(10) ?
C41 C42 . 1.443(16) ?
C41 H41 . 0.95 ?
C42 C43 . 1.339(9) ?
C42 S2A . 1.686(12) ?
C42 H42 . 0.95 ?
C43 C41A . 1.53(3) ?
C43 H43 . 0.95 ?
C39A H39A . 0.95 ?
C41A H41A . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C33 Pt1 C1 . . 177.3(2) ?
C33 Pt1 P1 . . 86.00(14) ?
C1 Pt1 P1 . . 93.77(15) ?
C33 Pt1 P2 . . 93.13(15) ?
C1 Pt1 P2 . . 87.28(15) ?
P1 Pt1 P2 . . 176.15(5) ?
C37 S1 C38 . . 90.3(3) ?
C43 S2 C40 . . 89.8(3) ?
C9 P1 C17 . . 103.2(3) ?
C9 P1 C13 . . 104.0(3) ?
C17 P1 C13 . . 105.9(3) ?
C9 P1 Pt1 . . 109.57(19) ?
C17 P1 Pt1 . . 119.4(2) ?
C13 P1 Pt1 . . 113.34(19) ?
C21 P2 C25 . . 101.3(3) ?
C21 P2 C29 . . 104.2(3) ?
C25 P2 C29 . . 105.9(3) ?
C21 P2 Pt1 . . 114.60(19) ?
C25 P2 Pt1 . . 113.40(19) ?
C29 P2 Pt1 . . 115.88(18) ?
C2 C1 Pt1 . . 177.1(5) ?
C1 C2 C3 . . 178.7(6) ?
C8 C3 C4 . . 117.9(5) ?
C8 C3 C2 . . 120.6(5) ?
C4 C3 C2 . . 121.5(5) ?
C5 C4 C3 . . 120.8(6) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C6 C5 C4 . . 120.2(5) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C7 C6 C5 . . 119.6(5) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C8 . . 120.4(6) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C3 . . 121.0(5) ?
C7 C8 H8 . . 119.5 ?
C3 C8 H8 . . 119.5 ?
C10 C9 P1 . . 115.5(4) ?
C10 C9 H9A . . 108.4 ?
P1 C9 H9A . . 108.4 ?
C10 C9 H9B . . 108.4 ?
P1 C9 H9B . . 108.4 ?
H9A C9 H9B . . 107.5 ?
C11 C10 C9 . . 112.6(5) ?
C11 C10 H10A . . 109.1 ?
C9 C10 H10A . . 109.1 ?
C11 C10 H10B . . 109.1 ?
C9 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
C10 C11 C12 . . 113.4(6) ?
C10 C11 H11A . . 108.9 ?
C12 C11 H11A . . 108.9 ?
C10 C11 H11B . . 108.9 ?
C12 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 P1 . . 113.5(4) ?
C14 C13 H13A . . 108.9 ?
P1 C13 H13A . . 108.9 ?
C14 C13 H13B . . 108.9 ?
P1 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C15 C14 C13 . . 113.3(6) ?
C15 C14 H14A . . 108.9 ?
C13 C14 H14A . . 108.9 ?
C15 C14 H14B . . 108.9 ?
C13 C14 H14B . . 108.9 ?
H14A C14 H14B . . 107.7 ?
C14 C15 C16 . . 112.4(6) ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15B . . 109.1 ?
C16 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.8 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 P1 . . 115.7(4) ?
C18 C17 H17A . . 108.4 ?
P1 C17 H17A . . 108.4 ?
C18 C17 H17B . . 108.4 ?
P1 C17 H17B . . 108.4 ?
H17A C17 H17B . . 107.4 ?
C19 C18 C17 . . 113.4(5) ?
C19 C18 H18A . . 108.9 ?
C17 C18 H18A . . 108.9 ?
C19 C18 H18B . . 108.9 ?
C17 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.7 ?
C18 C19 C20 . . 114.4(6) ?
C18 C19 H19A . . 108.7 ?
C20 C19 H19A . . 108.7 ?
C18 C19 H19B . . 108.7 ?
C20 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 P2 . . 117.1(4) ?
C22 C21 H21A . . 108.0 ?
P2 C21 H21A . . 108.0 ?
C22 C21 H21B . . 108.0 ?
P2 C21 H21B . . 108.0 ?
H21A C21 H21B . . 107.3 ?
C23 C22 C21 . . 115.0(5) ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22B . . 108.5 ?
C21 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C22 C23 C24 . . 113.3(5) ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23B . . 108.9 ?
C24 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
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 ?
C26 C25 P2 . . 117.3(4) ?
C26 C25 H25A . . 108.0 ?
P2 C25 H25A . . 108.0 ?
C26 C25 H25B . . 108.0 ?
P2 C25 H25B . . 108.0 ?
H25A C25 H25B . . 107.2 ?
C25 C26 C27 . . 110.9(6) ?
C25 C26 H26A . . 109.5 ?
C27 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C27 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
C28 C27 C26 . . 117.1(8) ?
C28 C27 H27A . . 108.0 ?
C26 C27 H27A . . 108.0 ?
C28 C27 H27B . . 108.0 ?
C26 C27 H27B . . 108.0 ?
H27A C27 H27B . . 107.3 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 P2 . . 113.9(4) ?
C30 C29 H29A . . 108.8 ?
P2 C29 H29A . . 108.8 ?
C30 C29 H29B . . 108.8 ?
P2 C29 H29B . . 108.8 ?
H29A C29 H29B . . 107.7 ?
C31 C30 C29 . . 112.5(5) ?
C31 C30 H30A . . 109.1 ?
C29 C30 H30A . . 109.1 ?
C31 C30 H30B . . 109.1 ?
C29 C30 H30B . . 109.1 ?
H30A C30 H30B . . 107.8 ?
C32 C31 C30 . . 111.4(6) ?
C32 C31 H31A . . 109.3 ?
C30 C31 H31A . . 109.3 ?
C32 C31 H31B . . 109.3 ?
C30 C31 H31B . . 109.3 ?
H31A C31 H31B . . 108.0 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 Pt1 . . 177.3(5) ?
C33 C34 C35 . . 175.9(6) ?
C36 C35 C37 . 3_676 115.7(5) ?
C36 C35 C34 . . 121.1(5) ?
C37 C35 C34 3_676 . 123.2(5) ?
C35 C36 C37 . . 121.8(5) ?
C35 C36 C39 . . 131.2(7) ?
C37 C36 C39 . . 107.0(7) ?
C35 C36 S1A . . 117.1(5) ?
C37 C36 S1A . . 121.1(5) ?
C35 C37 C36 3_676 . 122.5(5) ?
C35 C37 C39A 3_676 . 138.1(11) ?
C36 C37 C39A . . 99.4(11) ?
C35 C37 S1 3_676 . 122.7(4) ?
C36 C37 S1 . . 114.8(4) ?
C39 C38 C40 . . 130.2(7) ?
C39A C38 C40 . . 130.4(15) ?
C39A C38 S1A . . 112.9(16) ?
C40 C38 S1A . . 116.7(5) ?
C39 C38 S1 . . 110.4(7) ?
C40 C38 S1 . . 119.4(4) ?
C38 C39 C36 . . 117.5(9) ?
C38 C39 H39 . . 121.3 ?
C36 C39 H39 . . 121.3 ?
C41 C40 C38 . . 132.2(8) ?
C41A C40 C38 . . 130.5(15) ?
C41 C40 S2 . . 108.9(7) ?
C38 C40 S2 . . 118.9(4) ?
C41A C40 S2A . . 108.1(14) ?
C38 C40 S2A . . 119.2(5) ?
C40 C41 C42 . . 119.0(9) ?
C40 C41 H41 . . 120.5 ?
C42 C41 H41 . . 120.5 ?
C43 C42 C41 . . 105.4(7) ?
C43 C42 S2A . . 124.9(6) ?
C43 C42 H42 . . 127.3 ?
C41 C42 H42 . . 127.3 ?
C42 C43 C41A . . 97.0(12) ?
C42 C43 S2 . . 116.7(6) ?
C42 C43 H43 . . 121.7 ?
S2 C43 H43 . . 121.7 ?
C38 S1A C36 . . 89.9(5) ?
C38 C39A C37 . . 117.(2) ?
C38 C39A H39A . . 121.6 ?
C37 C39A H39A . . 121.6 ?
C40 C41A C43 . . 117.(2) ?
C40 C41A H41A . . 121.4 ?
C43 C41A H41A . . 121.4 ?
C42 S2A C40 . . 86.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 C3 C4 C5 . . . . -2.2(8) ?
C2 C3 C4 C5 . . . . 179.3(5) ?
C3 C4 C5 C6 . . . . 0.8(9) ?
C4 C5 C6 C7 . . . . 0.1(9) ?
C5 C6 C7 C8 . . . . 0.3(9) ?
C6 C7 C8 C3 . . . . -1.8(9) ?
C4 C3 C8 C7 . . . . 2.7(8) ?
C2 C3 C8 C7 . . . . -178.8(5) ?
C17 P1 C9 C10 . . . . 71.6(5) ?
C13 P1 C9 C10 . . . . -178.0(4) ?
Pt1 P1 C9 C10 . . . . -56.5(4) ?
P1 C9 C10 C11 . . . . 99.8(6) ?
C9 C10 C11 C12 . . . . 175.2(6) ?
C9 P1 C13 C14 . . . . 159.1(4) ?
C17 P1 C13 C14 . . . . -92.5(4) ?
Pt1 P1 C13 C14 . . . . 40.2(4) ?
P1 C13 C14 C15 . . . . -177.0(4) ?
C13 C14 C15 C16 . . . . 171.4(5) ?
C9 P1 C17 C18 . . . . 164.6(4) ?
C13 P1 C17 C18 . . . . 55.6(5) ?
Pt1 P1 C17 C18 . . . . -73.6(5) ?
P1 C17 C18 C19 . . . . 175.5(4) ?
C17 C18 C19 C20 . . . . 177.3(6) ?
C25 P2 C21 C22 . . . . -166.1(4) ?
C29 P2 C21 C22 . . . . -56.2(5) ?
Pt1 P2 C21 C22 . . . . 71.5(4) ?
P2 C21 C22 C23 . . . . -64.5(6) ?
C21 C22 C23 C24 . . . . -55.3(7) ?
C21 P2 C25 C26 . . . . -163.3(4) ?
C29 P2 C25 C26 . . . . 88.2(5) ?
Pt1 P2 C25 C26 . . . . -40.0(5) ?
P2 C25 C26 C27 . . . . 175.4(4) ?
C25 C26 C27 C28 . . . . 180.0(7) ?
C21 P2 C29 C30 . . . . -159.9(4) ?
C25 P2 C29 C30 . . . . -53.5(5) ?
Pt1 P2 C29 C30 . . . . 73.2(4) ?
P2 C29 C30 C31 . . . . -166.5(4) ?
C29 C30 C31 C32 . . . . -174.7(6) ?
C37 C35 C36 C37 3_676 . . . -0.8(8) ?
C34 C35 C36 C37 . . . . 178.7(5) ?
C37 C35 C36 C39 3_676 . . . 178.1(10) ?
C34 C35 C36 C39 . . . . -2.3(13) ?
C37 C35 C36 S1A 3_676 . . . 179.2(6) ?
C34 C35 C36 S1A . . . . -1.3(8) ?
C35 C36 C37 C35 . . . 3_676 0.9(9) ?
C39 C36 C37 C35 . . . 3_676 -178.3(8) ?
S1A C36 C37 C35 . . . 3_676 -179.1(6) ?
C35 C36 C37 C39A . . . . -179.6(13) ?
S1A C36 C37 C39A . . . . 0.4(13) ?
C35 C36 C37 S1 . . . . -178.7(4) ?
C39 C36 C37 S1 . . . . 2.1(9) ?
C38 S1 C37 C35 . . . 3_676 179.1(5) ?
C38 S1 C37 C36 . . . . -1.3(4) ?
C37 S1 C38 C39 . . . . 0.1(9) ?
C37 S1 C38 C40 . . . . -178.8(4) ?
C40 C38 C39 C36 . . . . 180.0(7) ?
S1 C38 C39 C36 . . . . 1.2(16) ?
C35 C36 C39 C38 . . . . 178.8(8) ?
C37 C36 C39 C38 . . . . -2.1(15) ?
C39 C38 C40 C41 . . . . -176.8(15) ?
S1 C38 C40 C41 . . . . 1.8(13) ?
C39A C38 C40 C41A . . . . -156.(2) ?
S1A C38 C40 C41A . . . . 24.8(19) ?
C39 C38 C40 S2 . . . . 4.1(12) ?
S1 C38 C40 S2 . . . . -177.2(3) ?
C39A C38 C40 S2A . . . . 4.(2) ?
S1A C38 C40 S2A . . . . -174.4(7) ?
C43 S2 C40 C41 . . . . -1.2(9) ?
C43 S2 C40 C38 . . . . 178.1(5) ?
C38 C40 C41 C42 . . . . -179.6(8) ?
S2 C40 C41 C42 . . . . -0.5(16) ?
C40 C41 C42 C43 . . . . 2.4(16) ?
S2A C42 C43 C41A . . . . 14.8(15) ?
C41 C42 C43 S2 . . . . -3.3(10) ?
C40 S2 C43 C42 . . . . 2.8(6) ?
C39A C38 S1A C36 . . . . 0.3(17) ?
C40 C38 S1A C36 . . . . 179.4(5) ?
C35 C36 S1A C38 . . . . 179.6(5) ?
C37 C36 S1A C38 . . . . -0.4(8) ?
C40 C38 C39A C37 . . . . -179.1(10) ?
S1A C38 C39A C37 . . . . 0.(3) ?
C35 C37 C39A C38 3_676 . . . 179.2(10) ?
C36 C37 C39A C38 . . . . 0.(2) ?
C38 C40 C41A C43 . . . . -171.2(9) ?
S2A C40 C41A C43 . . . . 26.(2) ?
C42 C43 C41A C40 . . . . -26.(2) ?
C43 C42 S2A C40 . . . . -2.5(9) ?
C41A C40 S2A C42 . . . . -13.5(16) ?
C38 C40 S2A C42 . . . . -178.3(5) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'Chloroform methanol mixture'
_exptl_crystal_preparation       Luminescent
