# 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_pdBTBT
_database_code_depnum_ccdc_archive 'CCDC 1885430'
loop_
_audit_author_name
_audit_author_address
'Keishiro Tahara'
;University of Hyogo
Japan
;
_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;

_audit_creation_date             2018-12-05T17:04:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33 H31.50 N2.50 O2 Pd S2'
_chemical_formula_weight         665.63
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.413(3)
_cell_length_b                   17.240(5)
_cell_length_c                   14.457(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.918(8)
_cell_angle_gamma                90
_cell_volume                     2908.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12547
_cell_measurement_theta_min      0.5
_cell_measurement_theta_max      11.33
_cell_measurement_wavelength     0.3009

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_shelx_estimated_absorpt_T_min   0.98
_shelx_estimated_absorpt_T_max   0.992

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.3009
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.81
_diffrn_orient_matrix_ub_11      -0.02277
_diffrn_orient_matrix_ub_12      0.055672
_diffrn_orient_matrix_ub_13      -0.000393
_diffrn_orient_matrix_ub_21      0.081558
_diffrn_orient_matrix_ub_22      0.014283
_diffrn_orient_matrix_ub_23      0.036512
_diffrn_orient_matrix_ub_31      0.013136
_diffrn_orient_matrix_ub_32      0.007823
_diffrn_orient_matrix_ub_33      -0.063871
_diffrn_measurement_device       'quarter Χ-circle diffractometer'
_diffrn_measurement_device_type  
'SPring-8 BL02B1 Dectris PILATUS3 X 1M CdTe HPC detector'
_diffrn_measurement_method       'ω axis oscillation'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_number            43288
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.793
_diffrn_reflns_theta_max         11.267
_diffrn_reflns_theta_full        10.401
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6670
_reflns_number_gt                5270
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'R-AXIS (Rigaku Co. Ltd., 2008)'
_computing_cell_refinement       'R-AXIS (Rigaku Co. Ltd., 2008)'
_computing_data_reduction        
'RAPID-AUTO (Rigaku, 2008), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6670
_refine_ls_number_parameters     444
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0009 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0011 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0008 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1088 1.4996 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0184 0.0209 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pd01 Pd 0.51938(2) 0.62804(2) 0.58762(2) 0.02585(6) Uani 1 1 d . . . . .
S1 S 0.36846(7) 0.76843(5) 1.03005(6) 0.0313(2) Uani 0.821(2) 1 d . . P A 1
S2 S 0.69845(7) 0.67662(5) 1.08653(7) 0.0308(2) Uani 0.821(2) 1 d . . P A 1
O1 O 0.6466(3) 0.62156(19) 0.7192(2) 0.0291(6) Uani 0.821(2) 1 d . . P A 1
O2 O 0.4314(2) 0.67653(16) 0.6622(2) 0.0296(6) Uani 0.821(2) 1 d . . P A 1
C1 C 0.6091(4) 0.64998(19) 0.7896(2) 0.0247(7) Uani 0.821(2) 1 d . . P A 1
C2 C 0.4938(4) 0.6796(2) 0.7591(3) 0.0249(7) Uani 0.821(2) 1 d . . P A 1
C3 C 0.4497(3) 0.70889(18) 0.8277(2) 0.0259(7) Uani 0.821(2) 1 d . . P A 1
H3 H 0.374598 0.730107 0.806668 0.031 Uiso 0.821(2) 1 calc R U P A 1
C4 C 0.5149(4) 0.7075(2) 0.9278(3) 0.0249(10) Uani 0.821(2) 1 d . . P A 1
C5 C 0.6294(3) 0.67751(17) 0.9574(2) 0.0258(6) Uani 0.821(2) 1 d . . P A 1
C6 C 0.6763(3) 0.64903(18) 0.8888(2) 0.0267(7) Uani 0.821(2) 1 d . . P A 1
H6 H 0.752356 0.629475 0.909447 0.032 Uiso 0.821(2) 1 calc R U P A 1
C7 C 0.4898(3) 0.72835(18) 1.0135(3) 0.0272(7) Uani 0.821(2) 1 d . . P A 1
C8 C 0.5757(3) 0.71450(17) 1.1027(2) 0.0275(7) Uani 0.821(2) 1 d . . P A 1
C9 C 0.4338(3) 0.76521(19) 1.1582(3) 0.0284(7) Uani 0.821(2) 1 d . . P A 1
C10 C 0.5471(4) 0.73465(19) 1.1875(3) 0.0252(7) Uani 0.821(2) 1 d . . P A 1
C11 C 0.6099(4) 0.7305(2) 1.2880(3) 0.0334(9) Uani 0.821(2) 1 d . . P A 1
H11 H 0.685322 0.709769 1.30852 0.04 Uiso 0.821(2) 1 calc R U P A 1
C12 C 0.5646(10) 0.7564(6) 1.3599(7) 0.038(2) Uani 0.821(2) 1 d . . P A 1
H12 H 0.608173 0.754272 1.428084 0.046 Uiso 0.821(2) 1 calc R U P A 1
C13 C 0.4498(5) 0.7859(3) 1.3253(4) 0.0333(12) Uani 0.821(2) 1 d . . P A 1
H13 H 0.416892 0.803168 1.372165 0.04 Uiso 0.821(2) 1 calc R U P A 1
C14 C 0.3859(4) 0.7903(2) 1.2278(3) 0.0323(8) Uani 0.821(2) 1 d . . P A 1
H14 H 0.310012 0.810137 1.207362 0.039 Uiso 0.821(2) 1 calc R U P A 1
S102 S 0.3609(4) 0.7629(3) 0.9633(4) 0.0462(13) Uiso 0.179(2) 1 d . . P A 2
S101 S 0.6816(4) 0.6825(3) 1.1390(5) 0.0496(14) Uiso 0.179(2) 1 d . . P A 2
O101 O 0.4004(11) 0.6877(8) 0.6301(10) 0.025(3) Uiso 0.179(2) 1 d . . P A 2
O102 O 0.6135(12) 0.6344(9) 0.7175(13) 0.029(4) Uiso 0.179(2) 1 d . . P A 2
C101 C 0.4485(18) 0.6908(11) 0.7261(17) 0.029(4) Uiso 0.179(2) 1 d . . P A 2
C102 C 0.556(2) 0.6633(10) 0.7751(12) 0.020(3) Uiso 0.179(2) 1 d . . P A 2
C103 C 0.6147(16) 0.6664(10) 0.8811(12) 0.034(4) Uiso 0.179(2) 1 d . . P A 2
H103 H 0.690561 0.647824 0.912027 0.04 Uiso 0.179(2) 1 calc R U P A 2
C104 C 0.5484(14) 0.6999(10) 0.9347(13) 0.007(4) Uiso 0.179(2) 1 d . . P A 2
C105 C 0.4290(15) 0.7292(11) 0.8822(14) 0.041(4) Uiso 0.179(2) 1 d . . P A 2
C106 C 0.381(2) 0.7246(12) 0.7833(16) 0.053(5) Uiso 0.179(2) 1 d . . P A 2
H106 H 0.305597 0.742846 0.750808 0.064 Uiso 0.179(2) 1 calc R U P A 2
C107 C 0.5616(17) 0.7084(11) 1.0414(16) 0.040(4) Uiso 0.179(2) 1 d . . P A 2
C108 C 0.4766(16) 0.7374(11) 1.0559(15) 0.039(4) Uiso 0.179(2) 1 d . . P A 2
C109 C 0.6067(18) 0.7172(11) 1.2182(15) 0.038(4) Uiso 0.179(2) 1 d . . P A 2
C110 C 0.496(2) 0.7460(10) 1.1693(12) 0.019(3) Uiso 0.179(2) 1 d . . P A 2
C111 C 0.429(2) 0.7764(14) 1.217(2) 0.048(6) Uiso 0.179(2) 1 d . . P A 2
H111 H 0.354367 0.796058 1.183017 0.058 Uiso 0.179(2) 1 calc R U P A 2
C112 C 0.481(3) 0.7768(18) 1.327(2) 0.033(7) Uiso 0.179(2) 1 d . . P A 2
H112 H 0.445327 0.797254 1.370422 0.04 Uiso 0.179(2) 1 calc R U P A 2
C113 C 0.572(5) 0.748(3) 1.350(4) 0.042(14) Uiso 0.179(2) 1 d . . P A 2
H113 H 0.601179 0.7455 1.420112 0.05 Uiso 0.179(2) 1 calc R U P A 2
C114 C 0.649(2) 0.7173(15) 1.3169(18) 0.046(7) Uiso 0.179(2) 1 d . . P A 2
H114 H 0.721891 0.69853 1.356207 0.055 Uiso 0.179(2) 1 calc R U P A 2
C15 C 0.7187(2) 0.55609(14) 0.5524(2) 0.0286(5) Uani 1 1 d . . . . .
H15 H 0.757168 0.562909 0.62097 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7773(2) 0.52523(15) 0.4957(2) 0.0297(6) Uani 1 1 d . . . . .
H16 H 0.855476 0.51098 0.525583 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7234(2) 0.51463(14) 0.39475(19) 0.0263(5) Uani 1 1 d . . . . .
C18 C 0.6073(2) 0.53364(14) 0.35521(19) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.566348 0.524898 0.287397 0.03 Uiso 1 1 calc R U . . .
C19 C 0.5514(2) 0.56538(13) 0.41505(18) 0.0235(5) Uani 1 1 d . . . . .
C20 C 0.4298(2) 0.59049(13) 0.38154(19) 0.0250(5) Uani 1 1 d . . . . .
C21 C 0.3507(2) 0.57929(15) 0.28832(19) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.372922 0.552998 0.239946 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2376(2) 0.60648(15) 0.2646(2) 0.0301(6) Uani 1 1 d . . . . .
C23 C 0.2115(2) 0.64636(15) 0.3381(2) 0.0316(6) Uani 1 1 d . . . . .
H23 H 0.137215 0.667815 0.324423 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2925(2) 0.65503(15) 0.4308(2) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.271831 0.681311 0.48005 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7933(2) 0.48422(16) 0.3333(2) 0.0332(6) Uani 1 1 d . . . . .
C26 C 0.8458(3) 0.40495(18) 0.3748(2) 0.0442(7) Uani 1 1 d . . . . .
H26A H 0.895205 0.411149 0.443591 0.066 Uiso 1 1 calc R U . . .
H26B H 0.891129 0.385196 0.336169 0.066 Uiso 1 1 calc R U . . .
H26C H 0.784181 0.368203 0.371137 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8895(3) 0.5432(2) 0.3422(3) 0.0460(8) Uani 1 1 d . . . . .
H27A H 0.855784 0.592513 0.312507 0.069 Uiso 1 1 calc R U . . .
H27B H 0.939543 0.523202 0.307846 0.069 Uiso 1 1 calc R U . . .
H27C H 0.934351 0.551299 0.411748 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7214(3) 0.47436(18) 0.2250(2) 0.0399(7) Uani 1 1 d . . . . .
H28A H 0.658162 0.438442 0.218893 0.06 Uiso 1 1 calc R U . . .
H28B H 0.769411 0.453514 0.189261 0.06 Uiso 1 1 calc R U . . .
H28C H 0.690401 0.524794 0.197139 0.06 Uiso 1 1 calc R U . . .
C29 C 0.1482(2) 0.59002(17) 0.1631(2) 0.0371(6) Uani 1 1 d . . . . .
C30 C 0.1108(4) 0.5059(2) 0.1626(3) 0.0751(13) Uani 1 1 d . . . . .
H30A H 0.177247 0.471832 0.174017 0.113 Uiso 1 1 calc R U . . .
H30B H 0.053012 0.49371 0.098753 0.113 Uiso 1 1 calc R U . . .
H30C H 0.078131 0.498134 0.214795 0.113 Uiso 1 1 calc R U . . .
C31 C 0.0418(4) 0.6389(3) 0.1428(4) 0.118(3) Uani 1 1 d . . . . .
H31A H 0.013454 0.634603 0.198153 0.177 Uiso 1 1 calc R U . . .
H31B H -0.01727 0.620701 0.082566 0.177 Uiso 1 1 calc R U . . .
H31C H 0.060132 0.693227 0.134694 0.177 Uiso 1 1 calc R U . . .
C32 C 0.1968(4) 0.6008(5) 0.0831(3) 0.162(4) Uani 1 1 d . . . . .
H32A H 0.222083 0.654678 0.083157 0.243 Uiso 1 1 calc R U . . .
H32B H 0.138056 0.589011 0.019585 0.243 Uiso 1 1 calc R U . . .
H32C H 0.262245 0.565926 0.093927 0.243 Uiso 1 1 calc R U . . .
N1 N 0.60732(17) 0.57691(12) 0.51242(15) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.39992(18) 0.62729(12) 0.45334(16) 0.0259(4) Uani 1 1 d . . . . .
C010 C 0.4811(7) 0.5080(5) 0.0375(6) 0.039(2) Uiso 0.5 1 d D . P B -1
C011 C 0.5420(7) 0.4808(5) -0.0251(6) 0.040(2) Uiso 0.5 1 d D . P B -1
H01A H 0.542584 0.521497 -0.072269 0.06 Uiso 0.5 1 calc R U P B -1
H01B H 0.50385 0.434519 -0.060848 0.06 Uiso 0.5 1 calc R U P B -1
H01C H 0.620952 0.467827 0.015116 0.06 Uiso 0.5 1 calc R U P B -1
N011 N 0.4318(5) 0.5327(4) 0.0898(5) 0.0619(16) Uiso 0.5 1 d D . P B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 O102 1.846(17) . ?
Pd01 O2 1.963(3) . ?
Pd01 N1 1.990(2) . ?
Pd01 N2 2.002(2) . ?
Pd01 O1 2.020(3) . ?
Pd01 O101 2.058(14) . ?
S1 C7 1.747(4) . ?
S1 C9 1.752(4) . ?
S2 C8 1.745(3) . ?
S2 C5 1.769(3) . ?
O1 C1 1.347(5) . ?
O2 C2 1.351(5) . ?
C1 C6 1.392(5) . ?
C1 C2 1.440(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.397(6) . ?
C3 H3 0.95 . ?
C4 C7 1.422(6) . ?
C4 C5 1.434(5) . ?
C5 C6 1.400(4) . ?
C6 H6 0.95 . ?
C7 C8 1.386(5) . ?
C8 C10 1.431(5) . ?
C9 C14 1.400(5) . ?
C9 C10 1.425(5) . ?
C10 C11 1.396(6) . ?
C11 C12 1.413(11) . ?
C11 H11 0.95 . ?
C12 C13 1.433(14) . ?
C12 H12 0.95 . ?
C13 C14 1.364(7) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
S102 C108 1.655(19) . ?
S102 C105 1.76(2) . ?
S101 C107 1.73(2) . ?
S101 C109 1.81(2) . ?
O101 C101 1.31(2) . ?
O102 C102 1.36(2) . ?
C101 C102 1.37(3) . ?
C101 C106 1.48(3) . ?
C102 C103 1.46(2) . ?
C103 C104 1.43(3) . ?
C103 H103 0.95 . ?
C104 C107 1.50(3) . ?
C104 C105 1.50(2) . ?
C105 C106 1.35(3) . ?
C106 H106 0.95 . ?
C107 C108 1.25(3) . ?
C108 C110 1.58(3) . ?
C109 C114 1.34(3) . ?
C109 C110 1.40(3) . ?
C110 C111 1.36(3) . ?
C111 C112 1.50(4) . ?
C111 H111 0.95 . ?
C112 C113 1.18(6) . ?
C112 H112 0.95 . ?
C113 C114 1.32(6) . ?
C113 H113 0.95 . ?
C114 H114 0.95 . ?
C15 N1 1.353(3) . ?
C15 C16 1.375(4) . ?
C15 H15 0.95 . ?
C16 C17 1.395(4) . ?
C16 H16 0.95 . ?
C17 C18 1.397(3) . ?
C17 C25 1.531(4) . ?
C18 C19 1.392(3) . ?
C18 H18 0.95 . ?
C19 N1 1.355(3) . ?
C19 C20 1.485(3) . ?
C20 N2 1.371(3) . ?
C20 C21 1.384(4) . ?
C21 C22 1.406(4) . ?
C21 H21 0.95 . ?
C22 C23 1.394(4) . ?
C22 C29 1.535(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.95 . ?
C24 N2 1.348(3) . ?
C24 H24 0.95 . ?
C25 C28 1.525(4) . ?
C25 C27 1.539(4) . ?
C25 C26 1.545(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C32 1.486(5) . ?
C29 C31 1.509(5) . ?
C29 C30 1.521(5) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C010 N011 1.200(9) . ?
C010 C011 1.442(7) . ?
C011 H01A 0.98 . ?
C011 H01B 0.98 . ?
C011 H01C 0.98 . ?

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
O102 Pd01 N1 107.9(5) . . ?
O2 Pd01 N1 178.90(10) . . ?
O102 Pd01 N2 171.9(5) . . ?
O2 Pd01 N2 99.70(11) . . ?
N1 Pd01 N2 80.23(9) . . ?
O2 Pd01 O1 84.78(13) . . ?
N1 Pd01 O1 95.26(11) . . ?
N2 Pd01 O1 175.18(11) . . ?
O102 Pd01 O101 86.4(6) . . ?
N1 Pd01 O101 165.4(4) . . ?
N2 Pd01 O101 85.6(4) . . ?
C7 S1 C9 91.28(19) . . ?
C8 S2 C5 90.38(16) . . ?
C1 O1 Pd01 109.3(3) . . ?
C2 O2 Pd01 110.9(2) . . ?
O1 C1 C6 122.3(4) . . ?
O1 C1 C2 117.5(3) . . ?
C6 C1 C2 120.3(3) . . ?
O2 C2 C3 122.1(4) . . ?
O2 C2 C1 117.5(3) . . ?
C3 C2 C1 120.3(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C7 132.6(4) . . ?
C3 C4 C5 118.7(3) . . ?
C7 C4 C5 108.6(4) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 S2 125.2(3) . . ?
C4 C5 S2 113.1(3) . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C4 116.1(4) . . ?
C8 C7 S1 111.5(3) . . ?
C4 C7 S1 132.4(3) . . ?
C7 C8 C10 114.8(4) . . ?
C7 C8 S2 111.7(3) . . ?
C10 C8 S2 133.5(3) . . ?
C14 C9 C10 121.2(3) . . ?
C14 C9 S1 126.4(3) . . ?
C10 C9 S1 112.4(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 C8 131.7(4) . . ?
C9 C10 C8 110.0(4) . . ?
C10 C11 C12 121.9(6) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.0(7) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C14 C13 C12 122.6(6) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C9 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C108 S102 C105 88.3(10) . . ?
C107 S101 C109 86.8(10) . . ?
C101 O101 Pd01 102.8(11) . . ?
C102 O102 Pd01 111.2(12) . . ?
O101 C101 C102 123.2(18) . . ?
O101 C101 C106 117.8(18) . . ?
C102 C101 C106 119(2) . . ?
O102 C102 C101 115.6(17) . . ?
O102 C102 C103 119(2) . . ?
C101 C102 C103 125.7(19) . . ?
C104 C103 C102 114.3(17) . . ?
C104 C103 H103 122.9 . . ?
C102 C103 H103 122.9 . . ?
C103 C104 C107 135.6(17) . . ?
C103 C104 C105 120.8(16) . . ?
C107 C104 C105 103.2(15) . . ?
C106 C105 C104 121.0(19) . . ?
C106 C105 S102 126.0(16) . . ?
C104 C105 S102 112.9(13) . . ?
C105 C106 C101 119(2) . . ?
C105 C106 H106 120.4 . . ?
C101 C106 H106 120.4 . . ?
C108 C107 C104 114(2) . . ?
C108 C107 S101 120.7(18) . . ?
C104 C107 S101 125.2(15) . . ?
C107 C108 C110 111.8(19) . . ?
C107 C108 S102 121(2) . . ?
C110 C108 S102 126.8(16) . . ?
C114 C109 C110 120(2) . . ?
C114 C109 S101 125.3(18) . . ?
C110 C109 S101 115.1(16) . . ?
C111 C110 C109 123.1(19) . . ?
C111 C110 C108 131(2) . . ?
C109 C110 C108 105.6(18) . . ?
C110 C111 C112 115(2) . . ?
C110 C111 H111 122.4 . . ?
C112 C111 H111 122.4 . . ?
C113 C112 C111 109(3) . . ?
C113 C112 H112 125.4 . . ?
C111 C112 H112 125.4 . . ?
C112 C113 C114 144(5) . . ?
C112 C113 H113 108 . . ?
C114 C113 H113 108 . . ?
C113 C114 C109 109(3) . . ?
C113 C114 H114 125.6 . . ?
C109 C114 H114 125.6 . . ?
N1 C15 C16 121.3(2) . . ?
N1 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C25 119.1(2) . . ?
C18 C17 C25 123.6(2) . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
N1 C19 C18 121.1(2) . . ?
N1 C19 C20 113.6(2) . . ?
C18 C19 C20 125.3(2) . . ?
N2 C20 C21 121.1(2) . . ?
N2 C20 C19 113.3(2) . . ?
C21 C20 C19 125.6(2) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 116.7(2) . . ?
C23 C22 C29 122.7(2) . . ?
C21 C22 C29 120.6(3) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N2 C24 C23 121.9(2) . . ?
N2 C24 H24 119 . . ?
C23 C24 H24 119 . . ?
C28 C25 C17 112.6(2) . . ?
C28 C25 C27 109.0(2) . . ?
C17 C25 C27 107.6(2) . . ?
C28 C25 C26 108.8(2) . . ?
C17 C25 C26 108.9(2) . . ?
C27 C25 C26 109.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C31 109.9(4) . . ?
C32 C29 C30 108.7(4) . . ?
C31 C29 C30 106.6(4) . . ?
C32 C29 C22 111.5(3) . . ?
C31 C29 C22 112.5(3) . . ?
C30 C29 C22 107.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 N1 C19 119.5(2) . . ?
C15 N1 Pd01 123.74(18) . . ?
C19 N1 Pd01 116.76(16) . . ?
C24 N2 C20 118.8(2) . . ?
C24 N2 Pd01 125.26(18) . . ?
C20 N2 Pd01 115.81(17) . . ?
N011 C010 C011 178.2(7) . . ?
C010 C011 H01A 109.5 . . ?
C010 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C010 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?


# END of CIF

_chemical_name_systematic        PdBTBT
_chemical_name_common            PdBTBT
