# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_aijm_c3_ab1
_database_code_depnum_ccdc_archive 'CCDC 1061102'

_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_publcif_datablock.id            {d9eb1296-3fc6-4e21-a547-51486f56eaae}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 N6 Pd S2, 4(C3 H6 O)'
_chemical_formula_sum            'C48 H52 N6 O4 Pd S2'
_chemical_formula_weight         947.50

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.957(5)
_cell_length_b                   9.112(5)
_cell_length_c                   16.833(10)
_cell_angle_alpha                80.061(9)
_cell_angle_beta                 80.638(9)
_cell_angle_gamma                82.591(9)
_cell_volume                     1179.7(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.845
_cell_measurement_theta_max      48.579

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orenge
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9945
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.96
_reflns_number_total             5103
_reflns_number_gt                4424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5103
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.0000 0.0000 0.5000 0.03500(15) Uani 1 2 d S . .
S1 S 0.80444(12) -0.02146(11) 0.61536(6) 0.0496(3) Uani 1 1 d . . .
C1 C 0.9088(4) -0.1800(4) 0.6660(2) 0.0387(7) Uani 1 1 d . . .
C2 C 0.8713(5) -0.3606(4) 0.7957(2) 0.0455(8) Uani 1 1 d . . .
C3 C 0.7923(7) -0.3655(6) 0.8748(3) 0.0682(12) Uani 1 1 d . . .
H3 H 0.7138 -0.2862 0.8890 0.082 Uiso 1 1 calc R . .
C4 C 0.8276(9) -0.4862(7) 0.9334(3) 0.0899(18) Uani 1 1 d . . .
H4 H 0.7724 -0.4893 0.9867 0.108 Uiso 1 1 calc R . .
C5 C 0.9472(8) -0.6038(6) 0.9118(3) 0.0848(16) Uani 1 1 d . . .
H5 H 0.9733 -0.6855 0.9508 0.102 Uiso 1 1 calc R . .
C6 C 1.0245(7) -0.5987(5) 0.8344(3) 0.0703(13) Uani 1 1 d . . .
H6 H 1.1046 -0.6773 0.8206 0.084 Uiso 1 1 calc R . .
C7 C 0.9879(6) -0.4788(5) 0.7746(3) 0.0564(10) Uani 1 1 d . . .
H7 H 1.0410 -0.4779 0.7211 0.068 Uiso 1 1 calc R . .
C8 C 0.7190(4) 0.2334(4) 0.4626(2) 0.0400(8) Uani 1 1 d . . .
H8 H 0.6671 0.1868 0.5125 0.048 Uiso 1 1 calc R . .
C9 C 0.6200(4) 0.3637(4) 0.4231(2) 0.0386(7) Uani 1 1 d . . .
C10 C 0.6773(4) 0.5101(4) 0.4055(2) 0.0383(7) Uani 1 1 d . . .
C11 C 0.8322(5) 0.5406(4) 0.4262(2) 0.0446(8) Uani 1 1 d . . .
H11 H 0.9028 0.4632 0.4514 0.053 Uiso 1 1 calc R . .
C12 C 0.8798(6) 0.6823(5) 0.4097(3) 0.0557(10) Uani 1 1 d . . .
H12 H 0.9830 0.7006 0.4234 0.067 Uiso 1 1 calc R . .
C13 C 0.7755(6) 0.8004(5) 0.3724(3) 0.0639(11) Uani 1 1 d . . .
H13 H 0.8094 0.8966 0.3614 0.077 Uiso 1 1 calc R . .
C14 C 0.6234(6) 0.7746(5) 0.3521(3) 0.0598(11) Uani 1 1 d . . .
H14 H 0.5546 0.8537 0.3271 0.072 Uiso 1 1 calc R . .
C15 C 0.5697(5) 0.6292(4) 0.3687(2) 0.0449(8) Uani 1 1 d . . .
C16 C 0.4103(5) 0.6029(5) 0.3521(2) 0.0538(10) Uani 1 1 d . . .
H16 H 0.3406 0.6816 0.3274 0.065 Uiso 1 1 calc R . .
C17 C 0.3563(5) 0.4649(5) 0.3715(3) 0.0553(10) Uani 1 1 d . . .
H17 H 0.2494 0.4495 0.3608 0.066 Uiso 1 1 calc R . .
C18 C 0.4612(5) 0.3446(4) 0.4078(2) 0.0479(9) Uani 1 1 d . . .
H18 H 0.4222 0.2503 0.4217 0.057 Uiso 1 1 calc R . .
C19 C 0.3517(6) 0.8359(6) 0.8091(3) 0.0681(12) Uani 1 1 d . . .
C20 C 0.3623(9) 0.6721(7) 0.8154(4) 0.103(2) Uani 1 1 d . . .
H20A H 0.4795 0.6328 0.8020 0.155 Uiso 1 1 calc R . .
H20B H 0.2948 0.6469 0.7783 0.155 Uiso 1 1 calc R . .
H20C H 0.3196 0.6296 0.8701 0.155 Uiso 1 1 calc R . .
C21 C 0.1803(8) 0.9185(9) 0.8285(5) 0.110(2) Uani 1 1 d . . .
H21A H 0.1925 1.0224 0.8270 0.166 Uiso 1 1 calc R . .
H21B H 0.1284 0.8775 0.8819 0.166 Uiso 1 1 calc R . .
H21C H 0.1092 0.9088 0.7891 0.166 Uiso 1 1 calc R . .
C22 C 0.3954(11) 0.8377(9) 0.0627(6) 0.111(2) Uani 1 1 d . . .
C23 C 0.5193(16) 0.7521(13) 0.1125(7) 0.205(6) Uani 1 1 d . . .
H23A H 0.5010 0.6480 0.1217 0.308 Uiso 1 1 calc R . .
H23B H 0.5054 0.7879 0.1638 0.308 Uiso 1 1 calc R . .
H23C H 0.6332 0.7640 0.0847 0.308 Uiso 1 1 calc R . .
C24 C 0.2627(12) 0.9305(12) 0.1004(9) 0.212(6) Uani 1 1 d . . .
H24A H 0.3083 1.0161 0.1117 0.319 Uiso 1 1 calc R . .
H24B H 0.2112 0.8758 0.1504 0.319 Uiso 1 1 calc R . .
H24C H 0.1779 0.9633 0.0647 0.319 Uiso 1 1 calc R . .
N1 N 0.8255(4) -0.2346(4) 0.73943(19) 0.0473(8) Uani 1 1 d D . .
N2 N 1.0579(4) -0.2456(3) 0.63873(18) 0.0412(7) Uani 1 1 d . . .
N3 N 0.8697(3) 0.1754(3) 0.43648(17) 0.0370(6) Uani 1 1 d . . .
O1 O 0.4770(4) 0.9018(4) 0.7877(2) 0.0827(10) Uani 1 1 d . . .
O2 O 0.4130(10) 0.8231(9) -0.0068(4) 0.175(3) Uani 1 1 d . . .
H1N H 0.730(4) -0.191(5) 0.761(3) 0.075(15) Uiso 1 1 d D . .


_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

Pd1 N3 2.029(3) 2_756 ?
Pd1 N3 2.029(3) . ?
Pd1 S1 2.2792(13) 2_756 ?
Pd1 S1 2.2792(13) . ?
S1 C1 1.732(4) . ?
C1 N2 1.308(4) . ?
C1 N1 1.349(5) . ?
C2 C3 1.372(6) . ?
C2 C7 1.383(6) . ?
C2 N1 1.406(5) . ?
C3 C4 1.377(7) . ?
C4 C5 1.395(8) . ?
C5 C6 1.343(7) . ?
C6 C7 1.388(6) . ?
C8 N3 1.287(4) . ?
C8 C9 1.460(5) . ?
C9 C18 1.367(5) . ?
C9 C10 1.433(5) . ?
C10 C11 1.406(5) . ?
C10 C15 1.412(5) . ?
C11 C12 1.363(6) . ?
C12 C13 1.394(6) . ?
C13 C14 1.369(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.401(5) . ?
C16 C17 1.351(6) . ?
C17 C18 1.404(5) . ?
C19 O1 1.203(6) . ?
C19 C20 1.470(8) . ?
C19 C21 1.486(8) . ?
C22 O2 1.183(9) . ?
C22 C24 1.403(11) . ?
C22 C23 1.459(11) . ?
N2 N3 1.387(4) 2_756 ?
N3 N2 1.387(4) 2_756 ?


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

N3 Pd1 N3 180.00(15) 2_756 . ?
N3 Pd1 S1 96.89(9) 2_756 2_756 ?
N3 Pd1 S1 83.11(9) . 2_756 ?
N3 Pd1 S1 83.11(9) 2_756 . ?
N3 Pd1 S1 96.89(9) . . ?
S1 Pd1 S1 180.0 2_756 . ?
C1 S1 Pd1 96.52(12) . . ?
N2 C1 N1 120.0(3) . . ?
N2 C1 S1 125.1(3) . . ?
N1 C1 S1 114.9(3) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 N1 117.3(4) . . ?
C7 C2 N1 123.3(4) . . ?
C2 C3 C4 121.0(5) . . ?
C3 C4 C5 119.2(5) . . ?
C6 C5 C4 119.8(4) . . ?
C5 C6 C7 121.6(5) . . ?
C2 C7 C6 119.1(4) . . ?
N3 C8 C9 127.6(3) . . ?
C18 C9 C10 119.7(3) . . ?
C18 C9 C8 117.4(3) . . ?
C10 C9 C8 122.7(3) . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 122.8(3) . . ?
C15 C10 C9 118.1(3) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 120.7(4) . . ?
C16 C15 C10 120.0(3) . . ?
C16 C15 C14 121.2(4) . . ?
C10 C15 C14 118.8(3) . . ?
C17 C16 C15 121.0(4) . . ?
C16 C17 C18 120.1(4) . . ?
C9 C18 C17 121.1(4) . . ?
O1 C19 C20 121.3(5) . . ?
O1 C19 C21 120.8(5) . . ?
C20 C19 C21 117.9(5) . . ?
O2 C22 C24 124.4(11) . . ?
O2 C22 C23 117.6(9) . . ?
C24 C22 C23 118.0(9) . . ?
C1 N1 C2 130.0(3) . . ?
C1 N2 N3 113.7(3) . 2_756 ?
C8 N3 N2 114.8(3) . 2_756 ?
C8 N3 Pd1 124.0(2) . . ?
N2 N3 Pd1 121.2(2) 2_756 . ?


_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.124

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
