# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_TThIMeHI
_database_code_depnum_ccdc_archive 'CCDC 1947229'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 N2 S3, I'
_chemical_formula_sum            'C15 H13 I N2 S3'
_chemical_formula_weight         444.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5465(14)
_cell_length_b                   12.5852(17)
_cell_length_c                   13.9485(18)
_cell_angle_alpha                73.117(3)
_cell_angle_beta                 73.645(4)
_cell_angle_gamma                87.820(4)
_cell_volume                     1698.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22028
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      4.37
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6661
_reflns_number_total             7766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+3.6733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S6-C24 \\sim S6A-C24
 with sigma of 0.02
 S6-C27 \\sim S6A-C27A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 S6-C26 \\sim S6A-C26A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C24-C26 \\sim C24-C26A
 with sigma of 0.04
 C24-C27 \\sim C24-C27A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S6 \\sim C25 \\sim C26 \\sim C27 \\sim S6A \\sim C25A \\sim C26A \\sim C27A
\\sim I1 \\sim I2 \\sim S5 \\sim S2 \\sim S4 \\sim S3 \\sim S1 \\sim N1 \\sim
N2 \\sim N3 \\sim N4 \\sim C21 \\sim C14 \\sim C20 \\sim C5 \\sim C6 \\sim C22
\\sim C7 \\sim C19 \\sim C11 \\sim C23 \\sim C9 \\sim C18 \\sim C8 \\sim C4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S6) = Uanis(S6A)
Uanis(C25) = Uanis(C25A)
Uanis(C27A) = Uanis(C27)
Uanis(C26) = Uanis(C26A)
4. Same fragment restrains
{S6A, C25A, C26A, C27A} sigma for 1-2: 0.02, 1-3: 0.04
{S6, C25, C26, C27} sigma for 1-2: 0.02, 1-3: 0.04
as
{S6, C25, C26, C27}
5. Others
 Sof(S6A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(S6)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C25A(H25A), C26A(H26A), C27A(H27A), C14(H14),
 C11(H11), C18(H18), C3(H3), C10(H10), C29(H29), C12(H12), C16(H16), C17(H17),
 C1(H1), C2(H2)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S6 S 0.05403(19) 0.52245(15) 0.70650(16) 0.0362(4) Uani 0.805(4) 1 d D U P A 1
C25 C 0.1798(7) 0.5934(6) 0.8120(6) 0.0325(13) Uani 0.805(4) 1 d D U P A 1
H25 H 0.239202 0.602070 0.847669 0.039 Uiso 0.805(4) 1 calc R . P A 1
C26 C 0.0707(9) 0.6620(8) 0.8004(10) 0.0427(15) Uani 0.805(4) 1 d D U P A 1
H26 H 0.051881 0.721941 0.827559 0.051 Uiso 0.805(4) 1 calc R . P A 1
C27 C -0.0009(10) 0.6323(8) 0.7476(8) 0.0431(15) Uani 0.805(4) 1 d D U P A 1
H27 H -0.075071 0.669292 0.734542 0.052 Uiso 0.805(4) 1 calc R . P A 1
S6A S 0.2166(8) 0.5937(7) 0.8221(7) 0.0362(4) Uani 0.195(4) 1 d D U P A 2
C25A C 0.067(3) 0.536(3) 0.725(3) 0.0325(13) Uani 0.195(4) 1 d D U P A 2
H25A H 0.033884 0.501442 0.685520 0.039 Uiso 0.195(4) 1 calc R . P A 2
C26A C 0.012(4) 0.630(3) 0.763(3) 0.0427(15) Uani 0.195(4) 1 d D U P A 2
H26A H -0.068711 0.659778 0.757548 0.051 Uiso 0.195(4) 1 calc R . P A 2
C27A C 0.090(4) 0.668(3) 0.807(5) 0.0431(15) Uani 0.195(4) 1 d D U P A 2
H27A H 0.073108 0.732699 0.827293 0.052 Uiso 0.195(4) 1 calc R . P A 2
I1 I 0.58488(3) 0.19270(2) 1.14953(2) 0.03410(9) Uani 1 1 d . U . . .
I2 I 0.16226(3) 0.05660(2) 1.08244(2) 0.03175(8) Uani 1 1 d . U . . .
S5 S 0.33240(10) 0.39098(8) 0.62951(7) 0.0269(2) Uani 1 1 d . U . . .
S2 S 0.87016(11) 0.30160(8) 0.58306(8) 0.0301(2) Uani 1 1 d . U . . .
S4 S 0.57056(11) 0.30524(8) 0.46547(8) 0.0328(2) Uani 1 1 d . U . . .
S3 S 0.72007(13) 0.51136(9) 0.65124(9) 0.0411(3) Uani 1 1 d . U . . .
S1 S 1.23224(13) 0.18563(10) 0.44403(11) 0.0471(3) Uani 1 1 d . U . . .
N1 N 1.1062(3) 0.1335(3) 0.7380(3) 0.0290(7) Uani 1 1 d . U . . .
N2 N 0.9841(3) 0.2283(3) 0.8387(3) 0.0276(7) Uani 1 1 d . U . . .
N3 N 0.4690(3) 0.2068(3) 0.8548(3) 0.0310(8) Uani 1 1 d . U . . .
N4 N 0.3357(4) 0.3236(3) 0.9211(3) 0.0316(8) Uani 1 1 d . U . . .
C21 C 0.4204(4) 0.2723(3) 0.7746(3) 0.0252(8) Uani 1 1 d . U . . .
C14 C 1.0765(4) 0.1542(3) 0.8297(3) 0.0311(9) Uani 1 1 d . U . . .
H14 H 1.116167 0.120527 0.881967 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4325(4) 0.2841(3) 0.6707(3) 0.0252(8) Uani 1 1 d . U . . .
C5 C 0.9987(4) 0.2118(3) 0.5879(3) 0.0285(8) Uani 1 1 d . U . . .
C6 C 1.0226(4) 0.1946(3) 0.6829(3) 0.0270(8) Uani 1 1 d . U . . .
C22 C 0.3353(4) 0.3472(3) 0.8164(3) 0.0268(8) Uani 1 1 d . U . . .
C7 C 0.9427(4) 0.2541(3) 0.7478(3) 0.0246(7) Uani 1 1 d . U . . .
C19 C 0.5084(4) 0.2289(3) 0.5964(3) 0.0277(8) Uani 1 1 d . U . . .
C11 C 0.6047(4) 0.4874(3) 0.8428(3) 0.0309(9) Uani 1 1 d . U . . .
H11 H 0.551689 0.498979 0.904265 0.037 Uiso 1 1 calc R . . . .
C23 C 0.2769(4) 0.4200(3) 0.7483(3) 0.0265(8) Uani 1 1 d . U . . .
C9 C 0.7559(4) 0.3956(3) 0.7418(3) 0.0268(8) Uani 1 1 d . U . . .
C18 C 0.5378(4) 0.1191(3) 0.6089(3) 0.0322(9) Uani 1 1 d . U . . .
H18 H 0.513496 0.064394 0.672994 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8520(4) 0.3186(3) 0.7055(3) 0.0259(8) Uani 1 1 d . U . . .
C4 C 1.0619(4) 0.1726(3) 0.4981(3) 0.0308(9) Uani 1 1 d . U . . .
C3 C 1.0000(5) 0.1289(3) 0.4385(3) 0.0349(9) Uani 1 1 d . . . . .
H3 H 0.909326 0.116466 0.452941 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6856(4) 0.3948(3) 0.8412(3) 0.0305(9) Uani 1 1 d . . . . .
H10 H 0.690566 0.339710 0.901007 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9301(5) 0.2624(4) 0.9332(3) 0.0367(10) Uani 1 1 d . . . . .
H15A H 0.841126 0.232043 0.966695 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.930206 0.342075 0.915034 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.983505 0.235562 0.979977 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.1842(4) 0.5086(3) 0.7600(3) 0.0293(8) Uani 1 1 d D . . . .
C29 C 0.4145(4) 0.2391(4) 0.9389(3) 0.0352(10) Uani 1 1 d . . . . .
H29 H 0.429538 0.206389 1.003461 0.042 Uiso 1 1 calc R . . . .
C13 C 1.1910(5) 0.0448(4) 0.7127(4) 0.0396(10) Uani 1 1 d . . . . .
H13A H 1.224250 0.007903 0.770663 0.059 Uiso 1 1 calc GR . . . .
H13B H 1.263813 0.076135 0.652174 0.059 Uiso 1 1 calc GR . . . .
H13C H 1.140656 -0.007882 0.698543 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.5630(5) 0.1176(4) 0.8516(4) 0.0392(10) Uani 1 1 d . . . . .
H28A H 0.519733 0.052688 0.849900 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.594034 0.099990 0.912612 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.636714 0.141806 0.790217 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.6113(5) 0.5565(4) 0.7480(4) 0.0395(10) Uani 1 1 d . . . . .
H12 H 0.563632 0.620367 0.735826 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6314(5) 0.1892(4) 0.4305(4) 0.0385(10) Uani 1 1 d . . . . .
H16 H 0.674562 0.189276 0.362456 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6088(5) 0.0976(4) 0.5142(4) 0.0388(10) Uani 1 1 d . . . . .
H17 H 0.637002 0.027769 0.510081 0.047 Uiso 1 1 calc R . . . .
C30 C 0.2567(5) 0.3723(4) 1.0009(4) 0.0441(11) Uani 1 1 d . . . . .
H30A H 0.284879 0.448829 0.983585 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.268235 0.332406 1.067613 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.164980 0.367492 1.003684 0.066 Uiso 1 1 calc GR . . . .
C1 C 1.2229(6) 0.1326(4) 0.3470(4) 0.0491(14) Uani 1 1 d . . . . .
H1 H 1.296301 0.122548 0.295362 0.059 Uiso 1 1 calc R . . . .
C2 C 1.0977(6) 0.1068(4) 0.3532(4) 0.0477(12) Uani 1 1 d . . . . .
H2 H 1.076499 0.076870 0.305732 0.057 Uiso 1 1 calc R . . . .


_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
S6 C27 1.670(8) . ?
S6 C24 1.719(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.428(10) . ?
C25 C24 1.447(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.321(9) . ?
C27 H27 0.9300 . ?
S6A C27A 1.63(2) . ?
S6A C24 1.657(9) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.48(2) . ?
C25A C24 1.449(18) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.322(18) . ?
C27A H27A 0.9300 . ?
S5 C20 1.743(4) . ?
S5 C23 1.734(4) . ?
S2 C5 1.735(4) . ?
S2 C8 1.739(4) . ?
S4 C19 1.745(4) . ?
S4 C16 1.717(5) . ?
S3 C9 1.737(4) . ?
S3 C12 1.727(5) . ?
S1 C4 1.735(4) . ?
S1 C1 1.700(6) . ?
N1 C14 1.328(6) . ?
N1 C6 1.395(5) . ?
N1 C13 1.466(5) . ?
N2 C14 1.329(5) . ?
N2 C7 1.402(5) . ?
N2 C15 1.461(5) . ?
N3 C21 1.396(5) . ?
N3 C29 1.323(6) . ?
N3 C28 1.473(6) . ?
N4 C22 1.405(5) . ?
N4 C29 1.334(6) . ?
N4 C30 1.463(6) . ?
C21 C20 1.382(5) . ?
C21 C22 1.411(6) . ?
C14 H14 0.9300 . ?
C20 C19 1.452(6) . ?
C5 C6 1.372(6) . ?
C5 C4 1.457(6) . ?
C6 C7 1.417(6) . ?
C22 C23 1.380(5) . ?
C7 C8 1.379(5) . ?
C19 C18 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.419(6) . ?
C11 C12 1.341(6) . ?
C23 C24 1.470(5) . ?
C9 C8 1.464(6) . ?
C9 C10 1.374(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.419(6) . ?
C4 C3 1.421(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.426(6) . ?
C10 H10 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.353(6) . ?
C17 H17 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.345(8) . ?
C2 H2 0.9300 . ?

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
C27 S6 C24 93.2(3) . . ?
C26 C25 H25 125.0 . . ?
C26 C25 C24 110.0(6) . . ?
C24 C25 H25 125.0 . . ?
C25 C26 H26 123.1 . . ?
C27 C26 C25 113.9(7) . . ?
C27 C26 H26 123.1 . . ?
S6 C27 H27 123.1 . . ?
C26 C27 S6 113.8(6) . . ?
C26 C27 H27 123.1 . . ?
C27A S6A C24 93.0(12) . . ?
C26A C25A H25A 127.2 . . ?
C24 C25A H25A 127.2 . . ?
C24 C25A C26A 105.5(15) . . ?
C25A C26A H26A 123.6 . . ?
C27A C26A C25A 113(2) . . ?
C27A C26A H26A 123.6 . . ?
S6A C27A H27A 122.5 . . ?
C26A C27A S6A 115(2) . . ?
C26A C27A H27A 122.5 . . ?
C23 S5 C20 95.69(19) . . ?
C5 S2 C8 95.22(19) . . ?
C16 S4 C19 92.2(2) . . ?
C12 S3 C9 92.2(2) . . ?
C1 S1 C4 92.1(2) . . ?
C14 N1 C6 107.2(3) . . ?
C14 N1 C13 124.0(3) . . ?
C6 N1 C13 127.6(4) . . ?
C14 N2 C7 107.0(3) . . ?
C14 N2 C15 123.6(3) . . ?
C7 N2 C15 129.0(3) . . ?
C21 N3 C28 128.6(4) . . ?
C29 N3 C21 107.3(4) . . ?
C29 N3 C28 124.1(4) . . ?
C22 N4 C30 128.2(4) . . ?
C29 N4 C22 106.8(4) . . ?
C29 N4 C30 124.8(4) . . ?
N3 C21 C22 106.8(3) . . ?
C20 C21 N3 138.8(4) . . ?
C20 C21 C22 114.4(3) . . ?
N1 C14 N2 112.7(3) . . ?
N1 C14 H14 123.6 . . ?
N2 C14 H14 123.6 . . ?
C21 C20 S5 107.3(3) . . ?
C21 C20 C19 133.7(4) . . ?
C19 C20 S5 119.0(3) . . ?
C6 C5 S2 107.8(3) . . ?
C6 C5 C4 132.3(4) . . ?
C4 C5 S2 119.9(3) . . ?
N1 C6 C7 106.6(3) . . ?
C5 C6 N1 138.5(4) . . ?
C5 C6 C7 114.9(4) . . ?
N4 C22 C21 106.4(3) . . ?
C23 C22 N4 138.0(4) . . ?
C23 C22 C21 115.6(3) . . ?
N2 C7 C6 106.4(3) . . ?
C8 C7 N2 139.2(4) . . ?
C8 C7 C6 114.4(4) . . ?
C20 C19 S4 119.3(3) . . ?
C18 C19 S4 109.8(3) . . ?
C18 C19 C20 130.9(4) . . ?
C10 C11 H11 123.0 . . ?
C12 C11 H11 123.0 . . ?
C12 C11 C10 114.1(4) . . ?
C22 C23 S5 107.0(3) . . ?
C22 C23 C24 132.8(4) . . ?
C24 C23 S5 120.2(3) . . ?
C8 C9 S3 119.4(3) . . ?
C10 C9 S3 110.1(3) . . ?
C10 C9 C8 130.4(4) . . ?
C19 C18 H18 123.4 . . ?
C19 C18 C17 113.2(4) . . ?
C17 C18 H18 123.4 . . ?
C7 C8 S2 107.7(3) . . ?
C7 C8 C9 132.9(4) . . ?
C9 C8 S2 119.3(3) . . ?
C5 C4 S1 121.1(3) . . ?
C3 C4 S1 110.9(3) . . ?
C3 C4 C5 127.9(4) . . ?
C4 C3 H3 125.0 . . ?
C4 C3 C2 109.9(4) . . ?
C2 C3 H3 125.0 . . ?
C11 C10 H10 123.7 . . ?
C9 C10 C11 112.6(4) . . ?
C9 C10 H10 123.7 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C24 S6 109.1(4) . . ?
C25 C24 C23 131.1(4) . . ?
C25A C24 S6A 113.1(11) . . ?
C25A C24 C23 130.4(11) . . ?
C23 C24 S6 119.8(3) . . ?
C23 C24 S6A 116.5(4) . . ?
N3 C29 N4 112.7(4) . . ?
N3 C29 H29 123.7 . . ?
N4 C29 H29 123.7 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S3 C12 H12 124.5 . . ?
C11 C12 S3 111.0(3) . . ?
C11 C12 H12 124.5 . . ?
S4 C16 H16 124.2 . . ?
C17 C16 S4 111.7(3) . . ?
C17 C16 H16 124.2 . . ?
C18 C17 H17 123.4 . . ?
C16 C17 C18 113.2(4) . . ?
C16 C17 H17 123.4 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C1 H1 123.7 . . ?
C2 C1 S1 112.5(4) . . ?
C2 C1 H1 123.7 . . ?
C3 C2 H2 122.7 . . ?
C1 C2 C3 114.6(5) . . ?
C1 C2 H2 122.7 . . ?

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

data_Pt(TThIMe)(pyridine)I2
_database_code_depnum_ccdc_archive 'CCDC 1947232'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 I2 N3 Pt S3'
_chemical_formula_sum            'C20 H17 I2 N3 Pt S3'
_chemical_formula_weight         844.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.932(3)
_cell_length_b                   11.3524(13)
_cell_length_c                   19.528(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.221(6)
_cell_angle_gamma                90
_cell_volume                     4799.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    8.694
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1741 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.5542.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       
'Vapor diffusion of diethyl ether in a methylene chloride solution.'
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         0.941
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Nonius Kappa CCD diffractometer using a Bruker AXS Apex II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9578
_reflns_number_total             11000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+20.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C4 \\sim C3A-C4
 with sigma of 0.02
 S1-C4 \\sim S1A-C4
 with sigma of 0.02
 S3-C9 \\sim S3A-C9
 with sigma of 0.02
 S3-C12 \\sim S3A-C12A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 S3-C11 \\sim S3A-C11A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9
 with sigma of 0.04
 C9-C12 \\sim C9-C12A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
 C4-C1 \\sim C4-C1A
 with sigma of 0.04
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 S4-C24 \\sim S4A-C24
 with sigma of 0.02
 S4-C21 \\sim S4A-C21A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 S4-C22 \\sim S4A-C22A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C24-C21 \\sim C24-C21A
 with sigma of 0.04
 C24-C22 \\sim C24-C22A
 with sigma of 0.04
 Pt2-I3 \\sim Pt2-I3A
 with sigma of 0.02
 Pt2-I4 \\sim Pt2-I4A
 with sigma of 0.02
 Pt1-I2 \\sim Pt1-I2A
 with sigma of 0.02
 Pt1-I1 \\sim Pt1-I1A
 with sigma of 0.02
3. Restrained planarity
 C9, C10, C11, C12, S3
 with sigma of 0.1
 C9, C10A, C11A, C12A, S3A
 with sigma of 0.1
 C24, C23, C22, C21, S4
 with sigma of 0.1
 C4, C3A, C2A, C1A, S1A
 with sigma of 0.1
 C4, C3, C2, C1, S1
 with sigma of 0.1
 C24, C23A, C22A, C21A, S4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim S3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C9 \\sim C10A \\sim C11A \\sim C12A \\sim S3A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C24 \\sim C23 \\sim C22 \\sim C21 \\sim S4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C4 \\sim C3 \\sim C2 \\sim C1 \\sim S1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C4 \\sim C3A \\sim C2A \\sim C1A \\sim S1A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C24 \\sim C23A \\sim C22A \\sim C21A \\sim S4A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
I3A \\sim Pt2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I4A \\sim Pt2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I3 \\sim Pt2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I4 \\sim Pt2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I1A \\sim Pt1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I2A \\sim Pt1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I1 \\sim Pt1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I2 \\sim Pt1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1A) = Uanis(S1)
Uanis(C3A) = Uanis(C3)
Uanis(S3A) = Uanis(S3)
Uanis(C10) = Uanis(C10A)
Uanis(C12A) = Uanis(C12)
Uanis(C11) = Uanis(C11A)
Uanis(C2A) = Uanis(C2)
Uanis(C1A) = Uanis(C1)
Uanis(S4A) = Uanis(S4)
Uanis(C23) = Uanis(C23A)
Uanis(C22) = Uanis(C22A)
Uanis(C21A) = Uanis(C21)
Uanis(I3) = Uanis(I3A)
Uanis(I4A) = Uanis(I4)
Uanis(I1A) = Uanis(I1)
Uanis(I2) = Uanis(I2A)
5. Rigid body (RIGU) restrains
 C4, C3, C2, C1, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, S3, C12, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, C4, S1A, C1A, C2A, S3A, C9, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C23, C22, C21, S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, S4A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt2, I3, I4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt2, I3A, I4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I1A, Pt1, I2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I1, Pt1, I2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S1A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(S3A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(2)
 Sof(S3)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(S4A)=1-FVAR(3)
 Sof(S4)=Sof(C23)=Sof(H23)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=FVAR(3)
 Sof(I4A)=Sof(I3A)=1-FVAR(4)
 Sof(I3)=Sof(I4)=FVAR(4)
 Sof(I1A)=Sof(I2A)=1-FVAR(5)
 Sof(I2)=Sof(I1)=FVAR(5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C10(H10), C36(H36), C20(H20), C40(H40), C16(H16), C30(H30),
 C11(H11), C31(H31), C39(H39), C12(H12), C19(H19), C32(H32), C37(H37), C2(H2),
 C17(H17), C1(H1), C21(H21), C38(H38), C18(H18), C22(H22), C3A(H3A), C2A(H2A),
 C1A(H1A), C10A(H10A), C11A(H11A), C12A(H12A), C23A(H23A), C22A(H22A),
 C21A(H21A)
7.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.90637(2) 0.52697(2) 0.19002(2) 0.01142(4) Uani 1 1 d D U . . .
Pt2 Pt 0.59277(2) 0.52115(2) 0.32360(2) 0.01324(5) Uani 1 1 d D U . . .
I2 I 1.00200(2) 0.66602(4) 0.20943(3) 0.01528(10) Uani 0.9344(13) 1 d D U P A 1
I3 I 0.70684(2) 0.46510(4) 0.36893(3) 0.02174(11) Uani 0.9416(13) 1 d D U P B 1
I4 I 0.48343(2) 0.60476(5) 0.27867(2) 0.02743(11) Uani 0.9416(13) 1 d D U P B 1
I1 I 0.80566(2) 0.40496(4) 0.17333(3) 0.02393(12) Uani 0.9344(13) 1 d D U P A 1
S5 S 0.67094(5) 0.73521(10) 0.04206(6) 0.0181(2) Uani 1 1 d . . . . .
S2 S 0.82650(5) 0.76600(10) 0.46402(6) 0.0154(2) Uani 1 1 d . . . . .
S3 S 0.86048(8) 0.40536(12) 0.50818(9) 0.0210(4) Uani 0.865(5) 1 d D U P C 1
S6 S 0.59353(6) 0.52004(14) -0.06774(7) 0.0336(3) Uani 1 1 d . . . . .
S1 S 0.75378(9) 1.01101(18) 0.39918(12) 0.0214(5) Uani 0.725(5) 1 d D U P D 1
S4 S 0.74206(8) 0.97402(16) 0.08456(10) 0.0208(4) Uani 0.738(4) 1 d D U P E 1
C3 C 0.8319(5) 1.0124(8) 0.3168(5) 0.0192(16) Uani 0.725(5) 1 d D U P D 1
H3 H 0.860804 0.987444 0.289920 0.023 Uiso 0.725(5) 1 calc R . P D 1
N6 N 0.56127(16) 0.4394(3) 0.40714(19) 0.0136(7) Uani 1 1 d . . . . .
N3 N 0.93577(17) 0.4475(3) 0.10531(18) 0.0139(7) Uani 1 1 d . . . . .
N1 N 0.85153(16) 0.7020(3) 0.27401(18) 0.0132(7) Uani 1 1 d . . . . .
C23 C 0.6744(4) 1.0016(7) 0.1776(5) 0.0248(15) Uani 0.738(4) 1 d D U P E 1
H23 H 0.647070 0.986773 0.208438 0.030 Uiso 0.738(4) 1 calc R . P E 1
N2 N 0.88724(16) 0.5483(3) 0.33566(19) 0.0130(7) Uani 1 1 d . . . . .
N4 N 0.64233(17) 0.6968(3) 0.23364(19) 0.0151(8) Uani 1 1 d . . . . .
C10 C 0.9080(4) 0.5779(9) 0.5724(4) 0.0238(15) Uani 0.865(5) 1 d D U P C 1
H10 H 0.922445 0.653936 0.582450 0.029 Uiso 0.865(5) 1 calc R . P C 1
N5 N 0.61660(18) 0.5299(3) 0.1803(2) 0.0172(8) Uani 1 1 d . . . . .
C14 C 0.87927(19) 0.5962(4) 0.2714(2) 0.0140(9) Uani 1 1 d . . . . .
C36 C 0.5855(2) 0.4628(4) 0.4737(2) 0.0159(9) Uani 1 1 d . . . . .
H36 H 0.617013 0.518277 0.482870 0.019 Uiso 1 1 calc R . . . .
C33 C 0.6524(2) 0.7835(4) 0.2902(2) 0.0219(10) Uani 1 1 d . . . . .
H33A H 0.619570 0.840266 0.283808 0.033 Uiso 1 1 calc GR . . . .
H33B H 0.691136 0.822762 0.289837 0.033 Uiso 1 1 calc GR . . . .
H33C H 0.653157 0.744038 0.333772 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.9891(2) 0.3866(4) 0.1130(2) 0.0184(9) Uani 1 1 d . . . . .
H20 H 1.012817 0.382272 0.156844 0.022 Uiso 1 1 calc R . . . .
C34 C 0.61962(19) 0.5872(4) 0.2418(2) 0.0150(9) Uani 1 1 d . . . . .
C40 C 0.5162(2) 0.3586(4) 0.3951(2) 0.0185(9) Uani 1 1 d . . . . .
H40 H 0.499046 0.341887 0.349419 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9022(2) 0.4515(4) 0.0415(2) 0.0200(10) Uani 1 1 d . . . . .
H16 H 0.864875 0.491979 0.035161 0.024 Uiso 1 1 calc R . . . .
C5 C 0.82200(19) 0.8147(4) 0.3788(2) 0.0130(8) Uani 1 1 d . . . . .
C30 C 0.6615(2) 0.3924(4) 0.0193(2) 0.0172(9) Uani 1 1 d . . . . .
H30 H 0.685754 0.364941 0.059544 0.021 Uiso 1 1 calc R . . . .
C13 C 0.8308(2) 0.7741(4) 0.2132(2) 0.0206(10) Uani 1 1 d . . . . .
H13A H 0.864258 0.823039 0.203807 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.797024 0.822820 0.221528 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.817603 0.724087 0.173951 0.031 Uiso 1 1 calc GR . . . .
C25 C 0.6721(2) 0.7965(4) 0.1240(2) 0.0167(9) Uani 1 1 d . . . . .
C8 C 0.85903(19) 0.6299(4) 0.4495(2) 0.0147(9) Uani 1 1 d . . . . .
C4 C 0.80655(19) 0.9361(4) 0.3609(2) 0.0160(8) Uani 1 1 d D U . . .
C6 C 0.84230(19) 0.7244(4) 0.3417(2) 0.0118(8) Uani 1 1 d . . . . .
C26 C 0.65273(19) 0.7119(4) 0.1658(2) 0.0145(9) Uani 1 1 d . . . . .
C11 C 0.9177(3) 0.4927(5) 0.6217(3) 0.0250(12) Uani 0.865(5) 1 d D U P C 1
H11 H 0.936801 0.503505 0.667326 0.030 Uiso 0.865(5) 1 calc R . P C 1
C31 C 0.6472(2) 0.3243(5) -0.0403(3) 0.0297(12) Uani 1 1 d . . . . .
H31 H 0.661311 0.247651 -0.044034 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8771(2) 0.5517(4) 0.5086(2) 0.0203(9) Uani 1 1 d D U . . .
C24 C 0.69162(19) 0.9179(4) 0.1347(2) 0.0164(8) Uani 1 1 d D U . . .
C15 C 0.9160(2) 0.4342(4) 0.3544(2) 0.0176(9) Uani 1 1 d . . . . .
H15A H 0.885011 0.378815 0.362710 0.026 Uiso 1 1 calc GR . . . .
H15B H 0.946139 0.442613 0.395549 0.026 Uiso 1 1 calc GR . . . .
H15C H 0.935925 0.406369 0.317079 0.026 Uiso 1 1 calc GR . . . .
C39 C 0.4946(2) 0.2995(4) 0.4477(2) 0.0196(10) Uani 1 1 d . . . . .
H39 H 0.463713 0.243208 0.437310 0.024 Uiso 1 1 calc R . . . .
C29 C 0.6368(2) 0.5030(4) 0.0136(2) 0.0203(10) Uani 1 1 d . . . . .
C12 C 0.8952(3) 0.3894(5) 0.5935(3) 0.0229(12) Uani 0.865(5) 1 d D U P C 1
H12 H 0.898135 0.318185 0.617378 0.027 Uiso 0.865(5) 1 calc R . P C 1
C19 C 1.0098(2) 0.3306(4) 0.0591(2) 0.0207(10) Uani 1 1 d . . . . .
H19 H 1.046759 0.288823 0.066626 0.025 Uiso 1 1 calc R . . . .
C32 C 0.6115(3) 0.3800(5) -0.0913(3) 0.0360(14) Uani 1 1 d . . . . .
H32 H 0.597746 0.347158 -0.134642 0.043 Uiso 1 1 calc R . . . .
C37 C 0.5651(2) 0.4070(4) 0.5285(2) 0.0202(10) Uani 1 1 d . . . . .
H37 H 0.582300 0.425224 0.573959 0.024 Uiso 1 1 calc R . . . .
C27 C 0.6369(2) 0.6039(4) 0.1319(2) 0.0161(9) Uani 1 1 d . . . . .
C7 C 0.86332(18) 0.6242(4) 0.3809(2) 0.0118(8) Uani 1 1 d . . . . .
C2 C 0.8115(4) 1.1259(8) 0.3158(6) 0.0211(14) Uani 0.725(5) 1 d D U P D 1
H2 H 0.825613 1.185959 0.289952 0.025 Uiso 0.725(5) 1 calc R . P D 1
C35 C 0.5921(2) 0.4115(4) 0.1663(3) 0.0234(10) Uani 1 1 d . . . . .
H35A H 0.625009 0.359217 0.159525 0.035 Uiso 1 1 calc GR . . . .
H35B H 0.561494 0.412545 0.125164 0.035 Uiso 1 1 calc GR . . . .
H35C H 0.573606 0.384797 0.204830 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.6439(2) 0.5985(4) 0.0636(2) 0.0177(9) Uani 1 1 d . . . . .
C17 C 0.9209(2) 0.3979(4) -0.0150(2) 0.0241(11) Uani 1 1 d . . . . .
H17 H 0.896706 0.403219 -0.058589 0.029 Uiso 1 1 calc R . . . .
C1 C 0.7683(5) 1.1401(8) 0.3567(5) 0.0234(15) Uani 0.725(5) 1 d D U P D 1
H1 H 0.748435 1.211159 0.361777 0.028 Uiso 0.725(5) 1 calc R . P D 1
C21 C 0.7381(6) 1.1100(8) 0.1215(5) 0.0241(14) Uani 0.738(4) 1 d D U P E 1
H21 H 0.758928 1.175929 0.108889 0.029 Uiso 0.738(4) 1 calc R . P E 1
C38 C 0.5185(2) 0.3235(4) 0.5152(2) 0.0217(10) Uani 1 1 d . . . . .
H38 H 0.503954 0.284752 0.551337 0.026 Uiso 1 1 calc R . . . .
C18 C 0.9758(2) 0.3365(4) -0.0062(2) 0.0220(10) Uani 1 1 d . . . . .
H18 H 0.989425 0.299909 -0.043558 0.026 Uiso 1 1 calc R . . . .
C22 C 0.7012(4) 1.1114(8) 0.1714(6) 0.0242(14) Uani 0.738(4) 1 d D U P E 1
H22 H 0.694825 1.177084 0.197850 0.029 Uiso 0.738(4) 1 calc R . P E 1
S1A S 0.8423(3) 1.0113(6) 0.3063(4) 0.0214(5) Uani 0.275(5) 1 d D U P D 2
C3A C 0.7663(10) 1.0087(18) 0.3909(12) 0.0192(16) Uani 0.275(5) 1 d D U P D 2
H3A H 0.742524 0.981023 0.422939 0.023 Uiso 0.275(5) 1 calc R . P D 2
C2A C 0.7648(12) 1.1230(19) 0.3694(13) 0.0211(14) Uani 0.275(5) 1 d D U P D 2
H2A H 0.740696 1.181562 0.384893 0.025 Uiso 0.275(5) 1 calc R . P D 2
C1A C 0.8030(13) 1.1397(19) 0.3224(16) 0.0234(15) Uani 0.275(5) 1 d D U P D 2
H1A H 0.807779 1.211529 0.300987 0.028 Uiso 0.275(5) 1 calc R . P D 2
S3A S 0.9116(9) 0.5998(11) 0.5794(8) 0.0210(4) Uani 0.135(5) 1 d D U P C 2
C10A C 0.8637(16) 0.434(2) 0.5076(19) 0.0238(15) Uani 0.135(5) 1 d D U P C 2
H10A H 0.843181 0.396791 0.468194 0.029 Uiso 0.135(5) 1 calc R . P C 2
C11A C 0.8824(18) 0.376(2) 0.5681(17) 0.0250(12) Uani 0.135(5) 1 d D U P C 2
H11A H 0.876429 0.296549 0.576578 0.030 Uiso 0.135(5) 1 calc R . P C 2
C12A C 0.912(2) 0.457(2) 0.6140(16) 0.0229(12) Uani 0.135(5) 1 d D U P C 2
H12A H 0.929961 0.437531 0.659010 0.027 Uiso 0.135(5) 1 calc R . P C 2
C23A C 0.7257(10) 0.9840(18) 0.0944(12) 0.0248(15) Uani 0.262(4) 1 d D U P E 2
H23A H 0.740344 0.949993 0.056867 0.030 Uiso 0.262(4) 1 calc R . P E 2
C22A C 0.7375(15) 1.101(2) 0.1108(14) 0.0242(14) Uani 0.262(4) 1 d D U P E 2
H22A H 0.759782 1.152413 0.087413 0.029 Uiso 0.262(4) 1 calc R . P E 2
C21A C 0.7108(14) 1.1271(19) 0.1673(16) 0.0241(14) Uani 0.262(4) 1 d D U P E 2
H21A H 0.711503 1.202276 0.186422 0.029 Uiso 0.262(4) 1 calc R . P E 2
S4A S 0.6760(3) 1.0091(5) 0.2001(3) 0.0208(4) Uani 0.262(4) 1 d D U P E 2
I4A I 0.4971(3) 0.6533(8) 0.2914(4) 0.02743(11) Uani 0.0584(13) 1 d D U P B 2
I3A I 0.6983(3) 0.4234(7) 0.3413(4) 0.02174(11) Uani 0.0584(13) 1 d D U P B 2
I1A I 0.7963(2) 0.4429(6) 0.1424(4) 0.02393(12) Uani 0.0656(13) 1 d D U P A 2
I2A I 1.0096(4) 0.6390(8) 0.2123(6) 0.01528(10) Uani 0.0656(13) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 I2 2.6038(6) . ?
Pt1 I1 2.5832(4) . ?
Pt1 N3 2.076(4) . ?
Pt1 C14 1.949(4) . ?
Pt1 I1A 2.623(5) . ?
Pt1 I2A 2.572(10) . ?
Pt2 I3 2.5957(5) . ?
Pt2 I4 2.5974(5) . ?
Pt2 N6 2.088(4) . ?
Pt2 C34 1.939(4) . ?
Pt2 I4A 2.573(7) . ?
Pt2 I3A 2.540(5) . ?
S5 C25 1.740(5) . ?
S5 C28 1.736(5) . ?
S2 C5 1.742(4) . ?
S2 C8 1.744(4) . ?
S3 C9 1.700(5) . ?
S3 C12 1.728(6) . ?
S6 C29 1.725(5) . ?
S6 C32 1.718(6) . ?
S1 C4 1.703(5) . ?
S1 C1 1.739(7) . ?
S4 C24 1.713(4) . ?
S4 C21 1.713(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(11) . ?
C3 C2 1.363(12) . ?
N6 C36 1.350(6) . ?
N6 C40 1.341(6) . ?
N3 C20 1.346(6) . ?
N3 C16 1.343(6) . ?
N1 C14 1.351(5) . ?
N1 C13 1.455(5) . ?
N1 C6 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(10) . ?
C23 C22 1.392(11) . ?
N2 C14 1.353(6) . ?
N2 C15 1.461(5) . ?
N2 C7 1.396(5) . ?
N4 C33 1.469(6) . ?
N4 C34 1.359(6) . ?
N4 C26 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(11) . ?
C10 C9 1.352(9) . ?
N5 C34 1.358(6) . ?
N5 C27 1.389(6) . ?
N5 C35 1.457(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.369(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.373(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C5 C4 1.449(6) . ?
C5 C6 1.369(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(7) . ?
C30 C29 1.365(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C25 C26 1.372(6) . ?
C25 C24 1.448(6) . ?
C8 C9 1.460(6) . ?
C8 C7 1.359(6) . ?
C4 S1A 1.658(8) . ?
C4 C3A 1.404(18) . ?
C6 C7 1.408(6) . ?
C26 C27 1.409(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.324(8) . ?
C9 S3A 1.564(14) . ?
C9 C10A 1.36(2) . ?
C24 C23A 1.389(17) . ?
C24 S4A 1.721(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.367(7) . ?
C29 C28 1.452(6) . ?
C12 H12 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.371(7) . ?
C32 H32 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.387(7) . ?
C27 C28 1.369(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.342(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(7) . ?
C1 H1 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.363(9) . ?
C38 H38 0.9300 . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
S1A C1A 1.748(17) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.36(2) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.351(17) . ?
C1A H1A 0.9300 . ?
S3A C12A 1.761(18) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.36(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.37(2) . ?
C12A H12A 0.9300 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.38(2) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.362(17) . ?
C21A H21A 0.9300 . ?
C21A S4A 1.717(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pt1 I2 174.861(14) . . ?
N3 Pt1 I2 91.93(10) . . ?
N3 Pt1 I1 92.00(10) . . ?
N3 Pt1 I1A 86.86(16) . . ?
N3 Pt1 I2A 88.4(3) . . ?
C14 Pt1 I2 88.88(12) . . ?
C14 Pt1 I1 87.30(12) . . ?
C14 Pt1 N3 177.93(16) . . ?
C14 Pt1 I1A 92.99(18) . . ?
C14 Pt1 I2A 92.2(3) . . ?
I2A Pt1 I1A 167.1(3) . . ?
I3 Pt2 I4 172.728(15) . . ?
N6 Pt2 I3 92.64(10) . . ?
N6 Pt2 I4 91.33(10) . . ?
N6 Pt2 I4A 95.23(19) . . ?
N6 Pt2 I3A 96.19(17) . . ?
C34 Pt2 I3 88.42(12) . . ?
C34 Pt2 I4 88.07(12) . . ?
C34 Pt2 N6 175.76(16) . . ?
C34 Pt2 I4A 85.2(2) . . ?
C34 Pt2 I3A 83.72(19) . . ?
I3A Pt2 I4A 167.7(2) . . ?
C28 S5 C25 95.2(2) . . ?
C5 S2 C8 95.0(2) . . ?
C9 S3 C12 92.1(3) . . ?
C32 S6 C29 91.5(3) . . ?
C4 S1 C1 91.2(4) . . ?
C21 S4 C24 90.8(4) . . ?
C4 C3 H3 122.2 . . ?
C2 C3 H3 122.2 . . ?
C2 C3 C4 115.7(9) . . ?
C36 N6 Pt2 122.4(3) . . ?
C40 N6 Pt2 119.5(3) . . ?
C40 N6 C36 118.0(4) . . ?
C20 N3 Pt1 120.7(3) . . ?
C16 N3 Pt1 122.1(3) . . ?
C16 N3 C20 117.2(4) . . ?
C14 N1 C13 123.6(4) . . ?
C14 N1 C6 109.5(3) . . ?
C6 N1 C13 126.8(4) . . ?
C24 C23 H23 122.9 . . ?
C24 C23 C22 114.2(8) . . ?
C22 C23 H23 122.9 . . ?
C14 N2 C15 125.1(4) . . ?
C14 N2 C7 109.5(3) . . ?
C7 N2 C15 125.5(4) . . ?
C34 N4 C33 122.6(4) . . ?
C34 N4 C26 110.1(4) . . ?
C26 N4 C33 127.3(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(8) . . ?
C34 N5 C27 109.6(4) . . ?
C34 N5 C35 124.9(4) . . ?
C27 N5 C35 125.4(4) . . ?
N1 C14 Pt1 126.0(3) . . ?
N1 C14 N2 108.3(4) . . ?
N2 C14 Pt1 125.6(3) . . ?
N6 C36 H36 119.0 . . ?
N6 C36 C37 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C20 H20 118.6 . . ?
N3 C20 C19 122.9(4) . . ?
C19 C20 H20 118.6 . . ?
N4 C34 Pt2 128.0(3) . . ?
N5 C34 Pt2 124.4(3) . . ?
N5 C34 N4 107.5(4) . . ?
N6 C40 H40 118.8 . . ?
N6 C40 C39 122.4(4) . . ?
C39 C40 H40 118.8 . . ?
N3 C16 H16 118.7 . . ?
N3 C16 C17 122.6(4) . . ?
C17 C16 H16 118.7 . . ?
C4 C5 S2 120.5(3) . . ?
C6 C5 S2 107.2(3) . . ?
C6 C5 C4 131.9(4) . . ?
C31 C30 H30 122.9 . . ?
C29 C30 H30 122.9 . . ?
C29 C30 C31 114.2(5) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C25 S5 107.9(3) . . ?
C26 C25 C24 133.8(4) . . ?
C24 C25 S5 118.3(3) . . ?
C9 C8 S2 118.5(3) . . ?
C7 C8 S2 107.3(3) . . ?
C7 C8 C9 134.2(4) . . ?
C3 C4 S1 109.0(5) . . ?
C3 C4 C5 129.6(5) . . ?
C5 C4 S1 121.2(3) . . ?
C5 C4 S1A 121.9(4) . . ?
C3A C4 C5 126.6(10) . . ?
C3A C4 S1A 111.2(10) . . ?
N1 C6 C7 106.5(4) . . ?
C5 C6 N1 138.4(4) . . ?
C5 C6 C7 115.0(4) . . ?
N4 C26 C27 105.9(4) . . ?
C25 C26 N4 140.1(4) . . ?
C25 C26 C27 113.9(4) . . ?
C10 C11 H11 125.6 . . ?
C12 C11 C10 108.9(6) . . ?
C12 C11 H11 125.6 . . ?
C30 C31 H31 123.5 . . ?
C32 C31 C30 113.0(5) . . ?
C32 C31 H31 123.5 . . ?
C10 C9 S3 107.2(5) . . ?
C10 C9 C8 128.8(6) . . ?
C8 C9 S3 124.0(4) . . ?
C8 C9 S3A 121.2(6) . . ?
C10A C9 C8 123.5(16) . . ?
C10A C9 S3A 115.3(15) . . ?
C23 C24 S4 111.1(5) . . ?
C23 C24 C25 130.5(5) . . ?
C25 C24 S4 118.3(3) . . ?
C25 C24 S4A 126.2(4) . . ?
C23A C24 C25 127.3(10) . . ?
C23A C24 S4A 106.5(10) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C30 C29 S6 109.3(4) . . ?
C30 C29 C28 129.3(4) . . ?
C28 C29 S6 121.3(4) . . ?
S3 C12 H12 123.9 . . ?
C11 C12 S3 112.1(5) . . ?
C11 C12 H12 123.9 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
S6 C32 H32 124.0 . . ?
C31 C32 S6 112.0(4) . . ?
C31 C32 H32 124.0 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
N5 C27 C26 106.8(4) . . ?
C28 C27 N5 137.2(4) . . ?
C28 C27 C26 116.0(4) . . ?
N2 C7 C6 106.1(4) . . ?
C8 C7 N2 138.2(4) . . ?
C8 C7 C6 115.5(4) . . ?
C3 C2 H2 124.3 . . ?
C1 C2 C3 111.5(11) . . ?
C1 C2 H2 124.3 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C28 S5 120.6(3) . . ?
C27 C28 S5 107.0(3) . . ?
C27 C28 C29 132.3(4) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
S1 C1 H1 123.7 . . ?
C2 C1 S1 112.6(9) . . ?
C2 C1 H1 123.7 . . ?
S4 C21 H21 123.6 . . ?
C22 C21 S4 112.8(9) . . ?
C22 C21 H21 123.6 . . ?
C39 C38 C37 118.3(4) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C23 C22 H22 124.5 . . ?
C21 C22 C23 111.1(10) . . ?
C21 C22 H22 124.5 . . ?
C4 S1A C1A 90.9(10) . . ?
C4 C3A H3A 122.7 . . ?
C2A C3A C4 114.5(19) . . ?
C2A C3A H3A 122.7 . . ?
C3A C2A H2A 124.5 . . ?
C1A C2A C3A 111(2) . . ?
C1A C2A H2A 124.5 . . ?
S1A C1A H1A 123.8 . . ?
C2A C1A S1A 112(2) . . ?
C2A C1A H1A 123.8 . . ?
C9 S3A C12A 89.3(11) . . ?
C9 C10A H10A 122.3 . . ?
C11A C10A C9 115(2) . . ?
C11A C10A H10A 122.3 . . ?
C10A C11A H11A 126.6 . . ?
C10A C11A C12A 107(2) . . ?
C12A C11A H11A 126.6 . . ?
S3A C12A H12A 123.4 . . ?
C11A C12A S3A 113.2(17) . . ?
C11A C12A H12A 123.4 . . ?
C24 C23A H23A 120.5 . . ?
C22A C23A C24 119.1(19) . . ?
C22A C23A H23A 120.5 . . ?
C23A C22A H22A 125.9 . . ?
C21A C22A C23A 108(2) . . ?
C21A C22A H22A 125.9 . . ?
C22A C21A H21A 123.1 . . ?
C22A C21A S4A 114(2) . . ?
S4A C21A H21A 123.1 . . ?
C21A S4A C24 92.3(10) . . ?

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

data_Pd(ThIMe)(pyridine)I2
_database_code_depnum_ccdc_archive 'CCDC 1947230'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 I2 N3 Pd S, C H2 Cl2'
_chemical_formula_sum            'C13 H15 Cl2 I2 N3 Pd S'
_chemical_formula_weight         676.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pd Pd -0.9988 1.0072 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.423(2)
_cell_length_b                   7.9595(10)
_cell_length_c                   15.932(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.871(5)
_cell_angle_gamma                90
_cell_volume                     1970.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0695 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.7869.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_recrystallization_method 
'Vapor diffusion of ethyl ether into a sample solution of dichloromethane.'
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'Nonius Kappa CCD diffractometer using a Bruker AXS Apex II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4588
_reflns_number_total             4954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+2.0791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C11(H11), C2(H2), C1(H1), C10(H10)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.60117(2) 0.17039(2) 0.52132(2) 0.01292(4) Uani 1 1 d . . . . .
I1 I 0.88843(2) 0.43381(2) 0.51441(2) 0.01592(4) Uani 1 1 d . . . . .
Pd1 Pd 0.74814(2) 0.29215(2) 0.52193(2) 0.00894(4) Uani 1 1 d . . . . .
S1 S 0.54311(4) 0.82869(7) 0.22127(3) 0.01626(11) Uani 1 1 d . . . . .
Cl1 Cl 0.95594(4) 0.99726(7) 0.36820(4) 0.02279(12) Uani 1 1 d . . . . .
Cl2 Cl 0.78583(4) 0.87215(9) 0.35654(6) 0.03833(17) Uani 1 1 d . . . . .
N2 N 0.67111(11) 0.4376(2) 0.34277(11) 0.0105(3) Uani 1 1 d . . . . .
N1 N 0.64673(11) 0.5935(2) 0.44578(11) 0.0109(3) Uani 1 1 d . . . . .
N3 N 0.81844(11) 0.1262(2) 0.62177(11) 0.0122(3) Uani 1 1 d . . . . .
C6 C 0.68394(12) 0.4501(2) 0.43083(13) 0.0103(4) Uani 1 1 d . . . . .
C8 C 0.86830(14) 0.1872(3) 0.69994(14) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.871435 0.305401 0.708551 0.019 Uiso 1 1 calc R . . . .
C9 C 0.91540(14) 0.0843(3) 0.76861(14) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.949501 0.131283 0.823564 0.022 Uiso 1 1 calc R . . . .
C12 C 0.81518(14) -0.0416(3) 0.61021(15) 0.0168(4) Uani 1 1 d . . . . .
H12 H 0.779758 -0.085853 0.555131 0.020 Uiso 1 1 calc R . . . .
C3 C 0.60870(12) 0.6768(3) 0.36534(13) 0.0111(4) Uani 1 1 d . . . . .
C4 C 0.62508(12) 0.5774(2) 0.29947(13) 0.0105(4) Uani 1 1 d . . . . .
C7 C 0.69814(15) 0.2978(3) 0.29954(14) 0.0185(4) Uani 1 1 d . . . . .
H7A H 0.760397 0.281711 0.325945 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.684084 0.321876 0.236107 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.668209 0.195484 0.307385 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.64058(14) 0.6462(3) 0.53074(13) 0.0149(4) Uani 1 1 d . . . . .
H5A H 0.587056 0.603054 0.537278 0.022 Uiso 1 1 calc GR . . . .
H5B H 0.640750 0.769144 0.533695 0.022 Uiso 1 1 calc GR . . . .
H5C H 0.689778 0.601841 0.578619 0.022 Uiso 1 1 calc GR . . . .
C11 C 0.86106(15) -0.1513(3) 0.67489(17) 0.0218(5) Uani 1 1 d . . . . .
H11 H 0.857910 -0.268980 0.664222 0.026 Uiso 1 1 calc R . . . .
C2 C 0.59391(13) 0.6418(3) 0.21605(14) 0.0135(4) Uani 1 1 d . . . . .
H2 H 0.599270 0.592107 0.163870 0.016 Uiso 1 1 calc R . . . .
C1 C 0.56454(14) 0.8209(3) 0.33440(14) 0.0146(4) Uani 1 1 d . . . . .
H1 H 0.548326 0.903105 0.369239 0.017 Uiso 1 1 calc R . . . .
C10 C 0.91201(15) -0.0878(3) 0.75595(15) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.943960 -0.161117 0.801874 0.025 Uiso 1 1 calc R . . . .
C13 C 0.88879(16) 0.9250(3) 0.42741(17) 0.0264(5) Uani 1 1 d . . . . .
H13A H 0.915352 0.825202 0.462773 0.032 Uiso 1 1 calc R . . . .
H13B H 0.883683 1.013617 0.469047 0.032 Uiso 1 1 calc R . . . .


_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
I2 Pd1 2.5982(3) . ?
I1 Pd1 2.6024(3) . ?
Pd1 N3 2.1024(17) . ?
Pd1 C6 1.951(2) . ?
S1 C2 1.721(2) . ?
S1 C1 1.722(2) . ?
Cl1 C13 1.763(3) . ?
Cl2 C13 1.754(3) . ?
N2 C6 1.353(2) . ?
N2 C4 1.396(2) . ?
N2 C7 1.451(3) . ?
N1 C6 1.352(3) . ?
N1 C3 1.398(3) . ?
N1 C5 1.451(3) . ?
N3 C8 1.341(3) . ?
N3 C12 1.346(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(3) . ?
C3 C4 1.408(3) . ?
C3 C1 1.362(3) . ?
C4 C2 1.361(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Pd1 I1 175.341(7) . . ?
N3 Pd1 I2 92.90(5) . . ?
N3 Pd1 I1 91.68(5) . . ?
C6 Pd1 I2 87.69(6) . . ?
C6 Pd1 I1 87.71(6) . . ?
C6 Pd1 N3 178.83(8) . . ?
C2 S1 C1 94.67(10) . . ?
C6 N2 C4 109.37(16) . . ?
C6 N2 C7 125.40(17) . . ?
C4 N2 C7 125.20(17) . . ?
C6 N1 C3 109.42(16) . . ?
C6 N1 C5 125.45(17) . . ?
C3 N1 C5 124.94(17) . . ?
C8 N3 Pd1 119.75(15) . . ?
C8 N3 C12 118.12(18) . . ?
C12 N3 Pd1 122.13(14) . . ?
N2 C6 Pd1 126.11(15) . . ?
N1 C6 Pd1 125.39(14) . . ?
N1 C6 N2 108.48(17) . . ?
N3 C8 H8 118.8 . . ?
N3 C8 C9 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
N3 C12 H12 118.7 . . ?
N3 C12 C11 122.7(2) . . ?
C11 C12 H12 118.7 . . ?
N1 C3 C4 106.28(17) . . ?
C1 C3 N1 139.40(19) . . ?
C1 C3 C4 114.29(18) . . ?
N2 C4 C3 106.45(17) . . ?
C2 C4 N2 139.08(19) . . ?
C2 C4 C3 114.47(18) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
S1 C2 H2 125.9 . . ?
C4 C2 S1 108.28(16) . . ?
C4 C2 H2 125.9 . . ?
S1 C1 H1 125.9 . . ?
C3 C1 S1 108.29(16) . . ?
C3 C1 H1 125.9 . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
Cl1 C13 H13A 109.2 . . ?
Cl1 C13 H13B 109.2 . . ?
Cl2 C13 Cl1 111.92(15) . . ?
Cl2 C13 H13A 109.2 . . ?
Cl2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?

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

data_Pd(TThIMe)(pyridine)I2
_database_code_depnum_ccdc_archive 'CCDC 1947231'
loop_
_audit_author_name
_audit_author_address
'Richard Jones'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 I2 N3 Pd S3'
_chemical_formula_sum            'C20 H17 I2 N3 Pd S3'
_chemical_formula_weight         755.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pd Pd -0.9988 1.0072 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1504(19)
_cell_length_b                   11.3508(9)
_cell_length_c                   19.5686(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.853(2)
_cell_angle_gamma                90
_cell_volume                     4861.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    51480
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;

Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.

;


_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_preparation       
'Recrystallization from dichloromethane and diethyl ether'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10303
_reflns_number_total             11098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+30.3023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd1-I1 \\sim Pd1-I1A
 with sigma of 0.02
 Pd1-I2 \\sim Pd1-I2A
 with sigma of 0.02
 Pd2-I3 \\sim Pd2-I3A
 with sigma of 0.02
 Pd2-I4 \\sim Pd2-I4A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C24-S1 \\sim C24-S1A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C21-S1 \\sim C21A-S1A
 with sigma of 0.02
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C24-C22 \\sim C24-C22A
 with sigma of 0.04
 C24-C21 \\sim C24-C21A
 with sigma of 0.04
 C22-S1 \\sim C22A-S1A
 with sigma of 0.04
 S3-C29 \\sim S3A-C29
 with sigma of 0.02
 S3-C32 \\sim S3A-C32A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 S3-C31 \\sim S3A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C32 \\sim C29-C32A
 with sigma of 0.04
 S6-C4 \\sim S6A-C4
 with sigma of 0.02
 S6-C1 \\sim S6A-C1A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 S6-C2 \\sim S6A-C2A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C4-C1 \\sim C4-C1A
 with sigma of 0.04
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
3. Restrained planarity
 S6, C1, C2, C3, C4
 with sigma of 0.01
 S1, C21, C22, C23, C24
 with sigma of 0.01
 S1A, C21A, C22A, C23A, C24
 with sigma of 0.01
 S3, C29, C30, C31, C32
 with sigma of 0.01
 S3A, C29, C30A, C31A, C32A
 with sigma of 0.01
 S6A, C4, C3A, C2A, C1A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Pd1 \\sim I1 \\sim Pd1 \\sim I2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Pd1 \\sim I1A \\sim Pd1 \\sim I2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Pd2 \\sim I3 \\sim Pd2 \\sim I4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Pd2 \\sim I3A \\sim Pd2 \\sim I4A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim S6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C21 \\sim C22 \\sim C23 \\sim C24 \\sim S1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C21A \\sim C22A \\sim C23A \\sim C24 \\sim S1A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
S3 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
S3A \\sim C29 \\sim C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C1A \\sim C2A \\sim C3A \\sim C4 \\sim S6A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(I2A) = Uanis(I2)
Uanis(I1A) = Uanis(I1)
Uanis(I3A) = Uanis(I3)
Uanis(I4) = Uanis(I4A)
Uanis(C3A) = Uanis(C3)
Uanis(C2A) = Uanis(C2)
Uanis(S6A) = Uanis(S6)
Uanis(C1A) = Uanis(C1)
5. Others
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=Sof(S6A)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=Sof(S6)=FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(S1A)=1-FVAR(2)
 Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(S1)=FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(S3A)=1-FVAR(3)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(S3)=FVAR(3)
 Sof(I4A)=Sof(I3A)=1-FVAR(4)
 Sof(I3)=Sof(I4)=FVAR(4)
 Sof(I1A)=Sof(I2A)=1-FVAR(5)
 Sof(I2)=Sof(I1)=FVAR(5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C3A(H3A), C2A(H2A), C1A(H1A), C23(H23), C22(H22),
 C21(H21), C23A(H23A), C22A(H22A), C21A(H21A), C30(H30), C31(H31), C32(H32),
 C30A(H30A), C31A(H31A), C32A(H32A), C10(H10), C20(H20), C17(H17), C39(H39),
 C18(H18), C40(H40), C19(H19), C37(H37), C16(H16), C11(H11), C38(H38), C36(H36),
  C12(H12)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C -0.1718(4) 1.0038(8) 0.3224(5) 0.0308(17) Uani 0.783(5) 1 d D U P A 1
H3 H -0.143227 0.989102 0.291844 0.037 Uiso 0.783(5) 1 calc R . P A 1
C2 C -0.1997(3) 1.1138(7) 0.3288(4) 0.0288(15) Uani 0.783(5) 1 d D U P A 1
H2 H -0.192059 1.181440 0.302892 0.035 Uiso 0.783(5) 1 calc R . P A 1
C1 C -0.2389(3) 1.1131(7) 0.3763(4) 0.0272(15) Uani 0.783(5) 1 d D U P A 1
H1 H -0.261558 1.179808 0.387158 0.033 Uiso 0.783(5) 1 calc R . P A 1
S6 S -0.24247(8) 0.97734(15) 0.41385(9) 0.0254(4) Uani 0.783(5) 1 d D U P A 1
C3A C -0.2232(8) 0.988(2) 0.4069(12) 0.0308(17) Uani 0.217(5) 1 d D U P A 2
H3A H -0.237279 0.955138 0.446303 0.037 Uiso 0.217(5) 1 calc R . P A 2
C2A C -0.2343(13) 1.105(2) 0.3887(15) 0.0288(15) Uani 0.217(5) 1 d D U P A 2
H2A H -0.255756 1.159459 0.413004 0.035 Uiso 0.217(5) 1 calc R . P A 2
C1A C -0.2097(11) 1.1304(19) 0.3306(14) 0.0272(15) Uani 0.217(5) 1 d D U P A 2
H1A H -0.212080 1.205626 0.309113 0.033 Uiso 0.217(5) 1 calc R . P A 2
S6A S -0.1740(4) 1.0107(7) 0.3008(4) 0.0254(4) Uani 0.217(5) 1 d D U P A 2
C23 C 0.3334(6) 0.5079(15) 0.3172(5) 0.024(3) Uani 0.767(6) 1 d D U P B 1
H23 H 0.363879 0.481100 0.291612 0.029 Uiso 0.767(6) 1 calc R . P B 1
C22 C 0.3113(4) 0.6273(8) 0.3138(4) 0.0224(16) Uani 0.767(6) 1 d D U P B 1
H22 H 0.324963 0.687655 0.286229 0.027 Uiso 0.767(6) 1 calc R . P B 1
C21 C 0.2685(4) 0.6415(7) 0.3552(4) 0.0250(19) Uani 0.767(6) 1 d D U P B 1
H21 H 0.248277 0.714079 0.360262 0.030 Uiso 0.767(6) 1 calc R . P B 1
S1 S 0.25423(10) 0.5125(2) 0.39846(13) 0.0249(6) Uani 0.767(6) 1 d D U P B 1
C23A C 0.2677(9) 0.502(2) 0.3929(12) 0.021(4) Uani 0.233(6) 1 d D U P B 2
H23A H 0.245569 0.469798 0.426496 0.025 Uiso 0.233(6) 1 calc R . P B 2
C22A C 0.2636(13) 0.623(2) 0.3709(13) 0.022(5) Uani 0.233(6) 1 d D U P B 2
H22A H 0.238741 0.680743 0.387696 0.026 Uiso 0.233(6) 1 calc R . P B 2
C21A C 0.3002(11) 0.642(2) 0.3227(12) 0.022(5) Uani 0.233(6) 1 d D U P B 2
H21A H 0.304060 0.716265 0.301602 0.027 Uiso 0.233(6) 1 calc R . P B 2
S1A S 0.3400(5) 0.5158(12) 0.3032(5) 0.021(2) Uani 0.233(6) 1 d D U P B 2
C30 C 0.4055(4) 0.0660(14) 0.5707(8) 0.033(3) Uani 0.756(6) 1 d D U P C 1
H30 H 0.419443 0.143911 0.581455 0.040 Uiso 0.756(6) 1 calc R . P C 1
C31 C 0.4175(3) -0.0101(7) 0.6199(4) 0.0271(15) Uani 0.756(6) 1 d D U P C 1
H31 H 0.438403 0.002920 0.665368 0.033 Uiso 0.756(6) 1 calc R . P C 1
C32 C 0.3938(3) -0.1125(7) 0.5925(4) 0.0215(14) Uani 0.756(6) 1 d D U P C 1
H32 H 0.395941 -0.184905 0.617083 0.026 Uiso 0.756(6) 1 calc R . P C 1
S3 S 0.35843(10) -0.09639(17) 0.50629(13) 0.0237(6) Uani 0.756(6) 1 d D U P C 1
C30A C 0.3614(9) -0.070(2) 0.5096(16) 0.032(5) Uani 0.244(6) 1 d D U P C 2
H30A H 0.338353 -0.106523 0.470252 0.038 Uiso 0.244(6) 1 calc R . P C 2
C31A C 0.3785(10) -0.1341(18) 0.5650(12) 0.034(4) Uani 0.244(6) 1 d D U P C 2
H31A H 0.371091 -0.215200 0.572207 0.041 Uiso 0.244(6) 1 calc R . P C 2
C32A C 0.4094(9) -0.0559(16) 0.6093(11) 0.036(4) Uani 0.244(6) 1 d D U P C 2
H32A H 0.427603 -0.077053 0.654799 0.043 Uiso 0.244(6) 1 calc R . P C 2
S3A S 0.4135(4) 0.0904(9) 0.5761(7) 0.030(2) Uani 0.244(6) 1 d D U P C 2
I3 I 0.50084(3) 0.16516(5) 0.21128(3) 0.01864(11) Uani 0.8833(17) 1 d D U P D 1
I4 I 0.30189(2) -0.08425(5) 0.17119(3) 0.02835(14) Uani 0.8833(17) 1 d D U P D
1
I4A I 0.29517(16) -0.0484(4) 0.1430(3) 0.02835(14) Uani 0.1167(17) 1 d D U P D
2
I3A I 0.5079(2) 0.1356(4) 0.2171(3) 0.01864(11) Uani 0.1167(17) 1 d D U P D 2
I2 I 0.01439(2) 0.61115(6) 0.22289(3) 0.02975(13) Uani 0.9142(16) 1 d D U P E 1
I1 I -0.20650(2) 0.46946(5) 0.13303(3) 0.02515(13) Uani 0.9142(16) 1 d D U P E
1
I1A I -0.1989(2) 0.4289(5) 0.1587(3) 0.02515(13) Uani 0.0858(16) 1 d D U P E 2
I2A I 0.0021(3) 0.6512(6) 0.2120(3) 0.02975(13) Uani 0.0858(16) 1 d D U P E 2
Pd2 Pd 0.40548(2) 0.02616(3) 0.18740(2) 0.01409(7) Uani 1 1 d D U . . .
Pd1 Pd -0.09253(2) 0.52159(3) 0.17590(2) 0.01477(7) Uani 1 1 d D U . . .
S2 S 0.32639(5) 0.26554(10) 0.46301(6) 0.0180(2) Uani 1 1 d . . . . .
S4 S -0.17102(5) 0.73592(10) 0.45858(6) 0.0199(2) Uani 1 1 d . . . . .
S5 S -0.09416(7) 0.52044(16) 0.56812(7) 0.0392(3) Uani 1 1 d . . . . .
N3 N -0.06039(16) 0.4381(3) 0.09198(18) 0.0150(7) Uani 1 1 d . . . . .
N6 N 0.43562(17) -0.0553(3) 0.10211(18) 0.0150(7) Uani 1 1 d . . . . .
N5 N 0.38604(16) 0.0467(3) 0.33302(19) 0.0154(7) Uani 1 1 d . . . . .
N4 N 0.35105(16) 0.2021(3) 0.27144(19) 0.0147(7) Uani 1 1 d . . . . .
N2 N -0.11675(18) 0.5299(3) 0.31920(19) 0.0187(8) Uani 1 1 d . . . . .
N1 N -0.14222(17) 0.6979(3) 0.26567(19) 0.0163(7) Uani 1 1 d . . . . .
C4 C -0.19068(18) 0.9191(4) 0.3657(2) 0.0195(9) Uani 1 1 d D U . . .
C24 C 0.30715(19) 0.4368(4) 0.3601(2) 0.0184(8) Uani 1 1 d D U . . .
C10 C -0.1617(2) 0.3909(4) 0.4812(3) 0.0238(10) Uani 1 1 d . . . . .
H10 H -0.186438 0.362967 0.440414 0.029 Uiso 1 1 calc R . . . .
C34 C 0.37846(19) 0.0954(4) 0.2693(2) 0.0143(8) Uani 1 1 d . . . . .
C8 C -0.1443(2) 0.5987(4) 0.4369(2) 0.0203(9) Uani 1 1 d . . . . .
C14 C -0.1198(2) 0.5875(4) 0.2584(2) 0.0173(9) Uani 1 1 d . . . . .
C28 C 0.3581(2) 0.1293(4) 0.4483(2) 0.0175(9) Uani 1 1 d . . . . .
C20 C -0.0153(2) 0.3576(4) 0.1050(2) 0.0183(9) Uani 1 1 d . . . . .
H20 H 0.001965 0.342235 0.151704 0.022 Uiso 1 1 calc R . . . .
C17 C -0.0636(2) 0.4028(4) -0.0296(2) 0.0214(9) Uani 1 1 d . . . . .
H17 H -0.080935 0.420731 -0.075954 0.026 Uiso 1 1 calc R . . . .
C26 C 0.34211(19) 0.2243(4) 0.3400(2) 0.0151(8) Uani 1 1 d . . . . .
C5 C -0.1719(2) 0.7979(4) 0.3764(2) 0.0183(9) Uani 1 1 d . . . . .
C9 C -0.1368(2) 0.5028(4) 0.4870(2) 0.0224(10) Uani 1 1 d . . . . .
C6 C -0.15276(19) 0.7117(4) 0.3345(2) 0.0170(8) Uani 1 1 d . . . . .
C25 C 0.32200(19) 0.3150(4) 0.3776(2) 0.0156(8) Uani 1 1 d . . . . .
C39 C 0.5099(2) -0.1732(5) 0.0566(3) 0.0255(10) Uani 1 1 d . . . . .
H39 H 0.547019 -0.216443 0.064859 0.031 Uiso 1 1 calc R . . . .
C27 C 0.36289(19) 0.1233(4) 0.3785(2) 0.0162(8) Uani 1 1 d . . . . .
C7 C -0.1372(2) 0.6037(4) 0.3679(2) 0.0174(9) Uani 1 1 d . . . . .
C18 C -0.0170(2) 0.3190(4) -0.0159(2) 0.0229(10) Uani 1 1 d . . . . .
H18 H -0.002095 0.278682 -0.052411 0.027 Uiso 1 1 calc R . . . .
C40 C 0.4883(2) -0.1164(4) 0.1108(2) 0.0213(9) Uani 1 1 d . . . . .
H40 H 0.511678 -0.120648 0.155727 0.026 Uiso 1 1 calc R . . . .
C19 C 0.0069(2) 0.2965(4) 0.0526(2) 0.0206(9) Uani 1 1 d . . . . .
H19 H 0.038286 0.239433 0.063620 0.025 Uiso 1 1 calc R . . . .
C29 C 0.3756(2) 0.0490(4) 0.5061(2) 0.0250(10) Uani 1 1 d D U . . .
C37 C 0.4228(3) -0.1042(4) -0.0186(2) 0.0272(11) Uani 1 1 d . . . . .
H37 H 0.399219 -0.097716 -0.063325 0.033 Uiso 1 1 calc R . . . .
C16 C -0.0844(2) 0.4598(4) 0.0255(2) 0.0177(9) Uani 1 1 d . . . . .
H16 H -0.116499 0.515681 0.015996 0.021 Uiso 1 1 calc R . . . .
C35 C 0.4146(2) -0.0679(4) 0.3506(3) 0.0229(10) Uani 1 1 d . . . . .
H35A H 0.383309 -0.124569 0.359477 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.445342 -0.060054 0.392055 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.434184 -0.095883 0.312006 0.034 Uiso 1 1 calc GR . . . .
C13 C -0.1525(2) 0.7837(4) 0.2096(2) 0.0259(10) Uani 1 1 d . . . . .
H13A H -0.116393 0.834021 0.211127 0.039 Uiso 1 1 calc GR . . . .
H13B H -0.188075 0.832347 0.214751 0.039 Uiso 1 1 calc GR . . . .
H13C H -0.160012 0.742269 0.165115 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.1471(3) 0.3222(5) 0.5415(3) 0.0375(14) Uani 1 1 d . . . . .
H11 H -0.160668 0.243547 0.545827 0.045 Uiso 1 1 calc R . . . .
C15 C -0.0924(2) 0.4105(4) 0.3319(3) 0.0264(10) Uani 1 1 d . . . . .
H15A H -0.079304 0.379928 0.289692 0.040 Uiso 1 1 calc GR . . . .
H15B H -0.124127 0.359259 0.345374 0.040 Uiso 1 1 calc GR . . . .
H15C H -0.057316 0.412568 0.369185 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.4772(2) -0.1669(5) -0.0091(3) 0.0264(10) Uani 1 1 d . . . . .
H38 H 0.491616 -0.204417 -0.046903 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3313(2) 0.2749(4) 0.2109(2) 0.0252(10) Uani 1 1 d . . . . .
H33A H 0.364707 0.327182 0.202965 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.295964 0.322302 0.218713 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.319815 0.224375 0.170428 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.4032(2) -0.0509(4) 0.0382(2) 0.0235(10) Uani 1 1 d . . . . .
H36 H 0.365433 -0.009827 0.031509 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1117(3) 0.3811(6) 0.5921(3) 0.0424(16) Uani 1 1 d . . . . .
H12 H -0.097807 0.348746 0.636478 0.051 Uiso 1 1 calc R . . . .


_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
C3 H3 0.9500 . ?
C3 C2 1.408(11) . ?
C3 C4 1.388(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.366(9) . ?
C1 H1 0.9500 . ?
C1 S6 1.714(8) . ?
S6 C4 1.724(4) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.39(2) . ?
C3A C4 1.398(19) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.364(18) . ?
C1A H1A 0.9500 . ?
C1A S6A 1.719(19) . ?
S6A C4 1.726(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.439(19) . ?
C23 C24 1.358(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.348(10) . ?
C21 H21 0.9500 . ?
C21 S1 1.745(9) . ?
S1 C24 1.717(5) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.44(2) . ?
C23A C24 1.37(2) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.352(18) . ?
C21A H21A 0.9500 . ?
C21A S1A 1.753(19) . ?
S1A C24 1.679(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.289(19) . ?
C30 C29 1.348(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(10) . ?
C32 H32 0.9500 . ?
C32 S3 1.756(8) . ?
S3 C29 1.693(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.31(3) . ?
C30A C29 1.39(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.35(2) . ?
C32A H32A 0.9500 . ?
C32A S3A 1.791(17) . ?
S3A C29 1.565(12) . ?
I3 Pd2 2.6202(7) . ?
I4 Pd2 2.5909(5) . ?
I4A Pd2 2.605(3) . ?
I3A Pd2 2.574(5) . ?
I2 Pd1 2.6110(6) . ?
I1 Pd1 2.6030(5) . ?
I1A Pd1 2.554(4) . ?
I2A Pd1 2.569(6) . ?
Pd2 N6 2.105(3) . ?
Pd2 C34 1.959(4) . ?
Pd1 N3 2.112(3) . ?
Pd1 C14 1.958(4) . ?
S2 C28 1.741(4) . ?
S2 C25 1.752(4) . ?
S4 C8 1.741(5) . ?
S4 C5 1.752(5) . ?
S5 C9 1.729(5) . ?
S5 C12 1.711(7) . ?
N3 C20 1.349(6) . ?
N3 C16 1.350(6) . ?
N6 C40 1.346(6) . ?
N6 C36 1.344(6) . ?
N5 C34 1.351(5) . ?
N5 C27 1.397(5) . ?
N5 C35 1.465(5) . ?
N4 C34 1.358(5) . ?
N4 C26 1.408(5) . ?
N4 C33 1.455(6) . ?
N2 C14 1.349(6) . ?
N2 C7 1.396(5) . ?
N2 C15 1.466(6) . ?
N1 C14 1.363(6) . ?
N1 C6 1.411(5) . ?
N1 C13 1.459(6) . ?
C4 C5 1.443(6) . ?
C24 C25 1.450(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(7) . ?
C10 C11 1.410(7) . ?
C8 C9 1.458(7) . ?
C8 C7 1.385(6) . ?
C28 C27 1.388(6) . ?
C28 C29 1.458(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(7) . ?
C17 C16 1.395(6) . ?
C26 C25 1.378(6) . ?
C26 C27 1.409(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.407(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C39 C38 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.388(7) . ?
C37 C36 1.392(7) . ?
C16 H16 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.342(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C38 H38 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C3 H3 123.8 . . ?
C4 C3 H3 123.8 . . ?
C4 C3 C2 112.5(8) . . ?
C3 C2 H2 123.5 . . ?
C1 C2 C3 112.9(8) . . ?
C1 C2 H2 123.5 . . ?
C2 C1 H1 124.1 . . ?
C2 C1 S6 111.9(7) . . ?
S6 C1 H1 124.1 . . ?
C1 S6 C4 91.8(3) . . ?
C2A C3A H3A 120.9 . . ?
C2A C3A C4 118(2) . . ?
C4 C3A H3A 120.9 . . ?
C3A C2A H2A 125.1 . . ?
C1A C2A C3A 110(2) . . ?
C1A C2A H2A 125.1 . . ?
C2A C1A H1A 123.8 . . ?
C2A C1A S6A 112(2) . . ?
S6A C1A H1A 123.8 . . ?
C1A S6A C4 93.7(11) . . ?
C22 C23 H23 122.8 . . ?
C24 C23 H23 122.8 . . ?
C24 C23 C22 114.4(13) . . ?
C23 C22 H22 124.7 . . ?
C21 C22 C23 110.6(10) . . ?
C21 C22 H22 124.7 . . ?
C22 C21 H21 123.6 . . ?
C22 C21 S1 112.8(8) . . ?
S1 C21 H21 123.6 . . ?
C24 S1 C21 91.2(4) . . ?
C22A C23A H23A 123.6 . . ?
C24 C23A H23A 123.6 . . ?
C24 C23A C22A 113(2) . . ?
C23A C22A H22A 124.9 . . ?
C21A C22A C23A 110(2) . . ?
C21A C22A H22A 124.9 . . ?
C22A C21A H21A 123.4 . . ?
C22A C21A S1A 113(2) . . ?
S1A C21A H21A 123.4 . . ?
C24 S1A C21A 90.5(11) . . ?
C31 C30 H30 115.9 . . ?
C31 C30 C29 128.2(13) . . ?
C29 C30 H30 115.9 . . ?
C30 C31 H31 127.5 . . ?
C30 C31 C32 104.9(10) . . ?
C32 C31 H31 127.5 . . ?
C31 C32 H32 123.8 . . ?
C31 C32 S3 112.3(6) . . ?
S3 C32 H32 123.8 . . ?
C29 S3 C32 92.1(3) . . ?
C31A C30A H30A 118.7 . . ?
C31A C30A C29 123(2) . . ?
C29 C30A H30A 118.7 . . ?
C30A C31A H31A 128.6 . . ?
C30A C31A C32A 102.8(19) . . ?
C32A C31A H31A 128.6 . . ?
C31A C32A H32A 122.4 . . ?
C31A C32A S3A 115.2(15) . . ?
S3A C32A H32A 122.4 . . ?
C29 S3A C32A 89.3(9) . . ?
I4 Pd2 I3 170.96(2) . . ?
I3A Pd2 I4A 168.84(14) . . ?
N6 Pd2 I3 93.47(10) . . ?
N6 Pd2 I4 94.22(10) . . ?
N6 Pd2 I4A 89.36(13) . . ?
N6 Pd2 I3A 90.86(16) . . ?
C34 Pd2 I3 87.25(12) . . ?
C34 Pd2 I4 85.29(12) . . ?
C34 Pd2 I4A 90.79(15) . . ?
C34 Pd2 I3A 89.50(17) . . ?
C34 Pd2 N6 177.37(16) . . ?
I1 Pd1 I2 169.79(2) . . ?
I1A Pd1 I2A 165.64(16) . . ?
N3 Pd1 I2 93.02(10) . . ?
N3 Pd1 I1 94.22(10) . . ?
N3 Pd1 I1A 97.29(14) . . ?
N3 Pd1 I2A 96.48(16) . . ?
C14 Pd1 I2 86.51(13) . . ?
C14 Pd1 I1 86.88(13) . . ?
C14 Pd1 I1A 82.56(16) . . ?
C14 Pd1 I2A 84.06(18) . . ?
C14 Pd1 N3 175.17(17) . . ?
C28 S2 C25 95.3(2) . . ?
C8 S4 C5 95.3(2) . . ?
C12 S5 C9 91.7(3) . . ?
C20 N3 Pd1 119.0(3) . . ?
C20 N3 C16 118.5(4) . . ?
C16 N3 Pd1 122.5(3) . . ?
C40 N6 Pd2 120.1(3) . . ?
C36 N6 Pd2 122.2(3) . . ?
C36 N6 C40 117.7(4) . . ?
C34 N5 C27 109.2(3) . . ?
C34 N5 C35 124.6(4) . . ?
C27 N5 C35 126.2(4) . . ?
C34 N4 C26 108.6(4) . . ?
C34 N4 C33 124.1(4) . . ?
C26 N4 C33 127.2(4) . . ?
C14 N2 C7 109.5(4) . . ?
C14 N2 C15 124.4(4) . . ?
C7 N2 C15 126.1(4) . . ?
C14 N1 C6 108.5(4) . . ?
C14 N1 C13 123.5(4) . . ?
C6 N1 C13 127.9(4) . . ?
C3 C4 S6 110.9(5) . . ?
C3 C4 C5 129.9(5) . . ?
C3A C4 S6A 106.1(11) . . ?
C3A C4 C5 127.6(11) . . ?
C5 C4 S6 119.1(3) . . ?
C5 C4 S6A 126.3(4) . . ?
C23 C24 S1 111.0(8) . . ?
C23 C24 C25 127.6(9) . . ?
C23A C24 S1A 113.3(12) . . ?
C23A C24 C25 122.5(13) . . ?
C25 C24 S1 121.3(3) . . ?
C25 C24 S1A 124.1(6) . . ?
C9 C10 H10 123.2 . . ?
C9 C10 C11 113.7(5) . . ?
C11 C10 H10 123.2 . . ?
N5 C34 Pd2 125.5(3) . . ?
N5 C34 N4 109.1(4) . . ?
N4 C34 Pd2 125.3(3) . . ?
C9 C8 S4 120.8(3) . . ?
C7 C8 S4 107.1(3) . . ?
C7 C8 C9 131.9(4) . . ?
N2 C14 Pd1 124.2(3) . . ?
N2 C14 N1 108.9(4) . . ?
N1 C14 Pd1 126.9(3) . . ?
C27 C28 S2 107.4(3) . . ?
C27 C28 C29 133.0(4) . . ?
C29 C28 S2 119.6(3) . . ?
N3 C20 H20 118.9 . . ?
N3 C20 C19 122.3(4) . . ?
C19 C20 H20 118.9 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
N4 C26 C27 106.4(4) . . ?
C25 C26 N4 138.3(4) . . ?
C25 C26 C27 115.3(4) . . ?
C4 C5 S4 118.6(3) . . ?
C6 C5 S4 107.4(3) . . ?
C6 C5 C4 134.1(4) . . ?
C10 C9 S5 109.7(4) . . ?
C10 C9 C8 128.9(5) . . ?
C8 C9 S5 121.4(4) . . ?
C5 C6 N1 139.0(4) . . ?
C5 C6 C7 114.6(4) . . ?
C7 C6 N1 106.4(4) . . ?
C24 C25 S2 120.5(3) . . ?
C26 C25 S2 107.2(3) . . ?
C26 C25 C24 131.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(5) . . ?
N5 C27 C26 106.7(4) . . ?
C28 C27 N5 138.5(4) . . ?
C28 C27 C26 114.7(4) . . ?
N2 C7 C6 106.7(4) . . ?
C8 C7 N2 137.7(4) . . ?
C8 C7 C6 115.6(4) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 H18 120.9 . . ?
N6 C40 C39 122.5(4) . . ?
N6 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19 120.1 . . ?
C30 C29 S3 102.4(8) . . ?
C30 C29 C28 132.2(8) . . ?
C30A C29 S3A 110.1(13) . . ?
C30A C29 C28 127.6(14) . . ?
C28 C29 S3 125.3(4) . . ?
C28 C29 S3A 122.2(6) . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
N3 C16 C17 122.2(4) . . ?
N3 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11 124.0 . . ?
C12 C11 C10 112.0(6) . . ?
C12 C11 H11 124.0 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C36 C37 122.7(4) . . ?
N6 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
S5 C12 H12 123.5 . . ?
C11 C12 S5 112.9(4) . . ?
C11 C12 H12 123.5 . . ?

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
C3 C2 C1 S6 -0.11(19) . . . . ?
C3 C4 C5 S4 147.7(4) . . . . ?
C3 C4 C5 C6 -32.0(8) . . . . ?
C2 C3 C4 S6 -0.2(4) . . . . ?
C2 C3 C4 C5 -177.9(5) . . . . ?
C2 C1 S6 C4 0.00(14) . . . . ?
C1 S6 C4 C3 0.1(3) . . . . ?
C1 S6 C4 C5 178.1(4) . . . . ?
S6 C4 C5 S4 -29.8(5) . . . . ?
S6 C4 C5 C6 150.5(4) . . . . ?
C3A C2A C1A S6A -0.1(5) . . . . ?
C3A C4 C5 S4 -17.7(10) . . . . ?
C3A C4 C5 C6 162.6(10) . . . . ?
C2A C3A C4 S6A -0.1(2) . . . . ?
C2A C3A C4 C5 177.3(8) . . . . ?
C2A C1A S6A C4 0.1(3) . . . . ?
C1A S6A C4 C3A -0.03(15) . . . . ?
C1A S6A C4 C5 -177.4(8) . . . . ?
S6A C4 C5 S4 159.1(5) . . . . ?
S6A C4 C5 C6 -20.6(8) . . . . ?
C23 C22 C21 S1 -0.1(2) . . . . ?
C23 C24 C25 S2 137.6(5) . . . . ?
C23 C24 C25 C26 -33.0(7) . . . . ?
C22 C23 C24 S1 -0.2(5) . . . . ?
C22 C23 C24 C25 -176.1(5) . . . . ?
C22 C21 S1 C24 -0.01(15) . . . . ?
C21 S1 C24 C23 0.1(3) . . . . ?
C21 S1 C24 C25 176.4(4) . . . . ?
S1 C24 C25 S2 -38.0(5) . . . . ?
S1 C24 C25 C26 151.4(4) . . . . ?
C23A C22A C21A S1A 0.0(2) . . . . ?
C23A C24 C25 S2 -34.1(9) . . . . ?
C23A C24 C25 C26 155.4(9) . . . . ?
C22A C23A C24 S1A 0.0(5) . . . . ?
C22A C23A C24 C25 175.4(9) . . . . ?
C22A C21A S1A C24 0.02(16) . . . . ?
C21A S1A C24 C23A 0.0(4) . . . . ?
C21A S1A C24 C25 -175.3(8) . . . . ?
S1A C24 C25 S2 140.8(5) . . . . ?
S1A C24 C25 C26 -29.8(8) . . . . ?
C30 C31 C32 S3 -0.3(4) . . . . ?
C31 C30 C29 S3 -0.2(2) . . . . ?
C31 C30 C29 C28 177.6(5) . . . . ?
C31 C32 S3 C29 0.2(3) . . . . ?
C32 S3 C29 C30 -0.05(14) . . . . ?
C32 S3 C29 C28 -178.0(4) . . . . ?
C30A C31A C32A S3A 0.0(5) . . . . ?
C31A C30A C29 S3A 0.0(3) . . . . ?
C31A C30A C29 C28 -178.6(7) . . . . ?
C31A C32A S3A C29 0.0(4) . . . . ?
C32A S3A C29 C30A -0.01(16) . . . . ?
C32A S3A C29 C28 178.7(7) . . . . ?
Pd2 N6 C40 C39 179.0(4) . . . . ?
Pd2 N6 C36 C37 179.8(4) . . . . ?
Pd1 N3 C20 C19 178.0(3) . . . . ?
Pd1 N3 C16 C17 -178.9(3) . . . . ?
S2 C28 C27 N5 175.7(5) . . . . ?
S2 C28 C27 C26 0.3(5) . . . . ?
S2 C28 C29 C30 -44.4(5) . . . . ?
S2 C28 C29 S3 132.9(3) . . . . ?
S2 C28 C29 C30A 131.1(7) . . . . ?
S2 C28 C29 S3A -47.3(7) . . . . ?
S4 C8 C9 S5 -53.5(5) . . . . ?
S4 C8 C9 C10 123.9(5) . . . . ?
S4 C8 C7 N2 177.8(5) . . . . ?
S4 C8 C7 C6 -0.4(5) . . . . ?
S4 C5 C6 N1 -179.6(5) . . . . ?
S4 C5 C6 C7 -1.2(5) . . . . ?
N3 C20 C19 C18 1.0(7) . . . . ?
N4 C26 C25 S2 -179.6(5) . . . . ?
N4 C26 C25 C24 -8.1(9) . . . . ?
N4 C26 C27 N5 2.7(5) . . . . ?
N4 C26 C27 C28 179.5(4) . . . . ?
N1 C6 C7 N2 1.3(5) . . . . ?
N1 C6 C7 C8 180.0(4) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C4 C3A C2A C1A 0.1(4) . . . . ?
C4 C5 C6 N1 0.1(10) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?
C24 C23A C22A C21A 0.0(4) . . . . ?
C10 C11 C12 S5 -0.8(6) . . . . ?
C34 N5 C27 C28 -177.4(5) . . . . ?
C34 N5 C27 C26 -1.8(5) . . . . ?
C34 N4 C26 C25 174.0(5) . . . . ?
C34 N4 C26 C27 -2.7(5) . . . . ?
C8 S4 C5 C4 -178.9(4) . . . . ?
C8 S4 C5 C6 0.9(3) . . . . ?
C14 N2 C7 C8 -178.9(5) . . . . ?
C14 N2 C7 C6 -0.6(5) . . . . ?
C14 N1 C6 C5 176.9(5) . . . . ?
C14 N1 C6 C7 -1.5(5) . . . . ?
C28 S2 C25 C24 -169.8(4) . . . . ?
C28 S2 C25 C26 2.8(3) . . . . ?
C20 N3 C16 C17 -0.7(6) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C26 N4 C34 Pd2 -176.2(3) . . . . ?
C26 N4 C34 N5 1.6(5) . . . . ?
C5 S4 C8 C9 -177.0(4) . . . . ?
C5 S4 C8 C7 -0.3(4) . . . . ?
C5 C6 C7 N2 -177.6(4) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C9 S5 C12 C11 1.0(5) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C9 C8 C7 N2 -6.0(10) . . . . ?
C9 C8 C7 C6 175.8(5) . . . . ?
C6 N1 C14 Pd1 -176.3(3) . . . . ?
C6 N1 C14 N2 1.1(5) . . . . ?
C25 S2 C28 C27 -1.8(3) . . . . ?
C25 S2 C28 C29 176.5(4) . . . . ?
C25 C26 C27 N5 -174.9(4) . . . . ?
C25 C26 C27 C28 1.9(6) . . . . ?
C27 N5 C34 Pd2 177.9(3) . . . . ?
C27 N5 C34 N4 0.1(5) . . . . ?
C27 C28 C29 C30 133.4(5) . . . . ?
C27 C28 C29 S3 -49.3(7) . . . . ?
C27 C28 C29 C30A -51.1(9) . . . . ?
C27 C28 C29 S3A 130.4(6) . . . . ?
C27 C26 C25 S2 -3.1(5) . . . . ?
C27 C26 C25 C24 168.4(4) . . . . ?
C7 N2 C14 Pd1 177.2(3) . . . . ?
C7 N2 C14 N1 -0.3(5) . . . . ?
C7 C8 C9 S5 130.7(5) . . . . ?
C7 C8 C9 C10 -51.8(8) . . . . ?
C18 C17 C16 N3 1.0(7) . . . . ?
C40 N6 C36 C37 -1.6(7) . . . . ?
C40 C39 C38 C37 -0.9(8) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C29 C30A C31A C32A 0.0(5) . . . . ?
C29 C28 C27 N5 -2.2(9) . . . . ?
C29 C28 C27 C26 -177.6(5) . . . . ?
C16 N3 C20 C19 -0.3(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C35 N5 C34 Pd2 -1.6(6) . . . . ?
C35 N5 C34 N4 -179.5(4) . . . . ?
C35 N5 C27 C28 2.2(8) . . . . ?
C35 N5 C27 C26 177.8(4) . . . . ?
C13 N1 C14 Pd1 3.6(6) . . . . ?
C13 N1 C14 N2 -178.9(4) . . . . ?
C13 N1 C6 C5 -3.0(9) . . . . ?
C13 N1 C6 C7 178.6(4) . . . . ?
C11 C10 C9 S5 0.7(5) . . . . ?
C11 C10 C9 C8 -177.0(5) . . . . ?
C15 N2 C14 Pd1 0.3(7) . . . . ?
C15 N2 C14 N1 -177.3(4) . . . . ?
C15 N2 C7 C8 -2.0(9) . . . . ?
C15 N2 C7 C6 176.3(4) . . . . ?
C38 C39 C40 N6 0.9(8) . . . . ?
C38 C37 C36 N6 1.6(8) . . . . ?
C33 N4 C34 Pd2 7.5(6) . . . . ?
C33 N4 C34 N5 -174.7(4) . . . . ?
C33 N4 C26 C25 -9.8(8) . . . . ?
C33 N4 C26 C27 173.5(4) . . . . ?
C36 N6 C40 C39 0.3(7) . . . . ?
C36 C37 C38 C39 -0.3(8) . . . . ?
C12 S5 C9 C10 -1.0(4) . . . . ?
C12 S5 C9 C8 176.9(4) . . . . ?

_olex2_date_sample_data_collection 2018-10-06
_olex2_submission_special_instructions 'No special instructions were received'
