# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_AML124B
_database_code_depnum_ccdc_archive 'CCDC 2102397'
loop_
_audit_author_name
_audit_author_address
'Antonio Rodriguez-Dieguez'
;University of Granada
Spain
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 N6 O6 Pd S2'
_chemical_formula_sum            'C30 H40 N6 O6 Pd S2'
_chemical_formula_weight         751.20
_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'
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'
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        P2(1)/c
_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                   16.161(2)
_cell_length_b                   11.7499(16)
_cell_length_c                   17.900(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.313(6)
_cell_angle_gamma                90
_cell_volume                     3207.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.37
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.0087
_exptl_absorpt_correction_T_min  0.0026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.2989.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.222
_diffrn_reflns_theta_max         17.222
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1404
_reflns_number_total             1947
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N1A, C1A, C2A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1A, N3A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9B, C10B, C11B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2B, C3B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C3A, C4A, C5A, C6A, H14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C2A(H2AA), C2B(H2BA), C6A(H6A), C6B(H6B)
3.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,
 H4AB), C4B(H4BA,H4BB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C7A(H7AA,H7AB),
 C7B(H7BA,H7BB)
3.c Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N2B(H2B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B),
 C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B)
3.d Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F)
;
_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
Pd1 Pd 0.63992(9) 0.34282(12) 0.30458(10) 0.0390(7) Uani 1 1 d . . . . .
S1A S 0.8124(3) 0.4054(5) 0.4620(4) 0.0454(17) Uani 1 1 d . . . . .
S1B S 0.4864(3) 0.4514(4) 0.1533(4) 0.0418(16) Uani 1 1 d . . . . .
O1A O 0.7270(8) 0.2488(10) 0.5368(8) 0.048(4) Uani 1 1 d . . . . .
O1B O 0.5439(9) 0.2752(11) 0.0693(11) 0.043(4) Uani 1 1 d . . . . .
O2A O 0.8339(7) 0.4646(10) 0.4012(8) 0.045(3) Uani 1 1 d . . . . .
O2B O 0.5204(7) 0.5224(10) 0.1053(8) 0.045(4) Uani 1 1 d . . . . .
O3A O 0.8035(8) 0.4724(11) 0.5263(8) 0.055(4) Uani 1 1 d . . . . .
O3B O 0.4684(7) 0.5059(9) 0.2193(7) 0.036(3) Uani 1 1 d . . . . .
N1A N 0.5529(10) 0.3314(12) 0.3664(11) 0.047(4) Uani 1 1 d . . . . .
N1B N 0.7220(12) 0.3208(14) 0.2391(12) 0.050(5) Uani 1 1 d . . . . .
N2A N 0.5996(10) 0.2645(13) 0.4339(10) 0.038(4) Uani 1 1 d . . . . .
H2A H 0.571714 0.213702 0.452831 0.046 Uiso 1 1 calc R U . . .
N2B N 0.6713(14) 0.2612(12) 0.1685(11) 0.039(5) Uani 1 1 d . . . . .
H2B H 0.693742 0.207584 0.146743 0.047 Uiso 1 1 calc R U . . .
N3A N 0.7247(10) 0.3322(13) 0.4181(9) 0.049(5) Uani 1 1 d . . . . .
N3B N 0.5530(10) 0.3465(13) 0.1934(11) 0.044(4) Uani 1 1 d . . . . .
C1A C 0.4681(11) 0.2773(15) 0.3217(12) 0.044(5) Uani 1 1 d . . . . .
H1AA H 0.476569 0.196090 0.311358 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.440523 0.316413 0.270450 0.053 Uiso 1 1 calc R U . . .
C1B C 0.7598(11) 0.4307(16) 0.2178(12) 0.046(6) Uani 1 1 d . . . . .
H1BA H 0.780808 0.481537 0.264406 0.055 Uiso 1 1 calc R U . . .
H1BB H 0.714919 0.471578 0.174773 0.055 Uiso 1 1 calc R U . . .
C2A C 0.4099(11) 0.2896(15) 0.3760(11) 0.039(4) Uani 1 1 d . . . . .
H2AA H 0.415089 0.222540 0.411651 0.047 Uiso 1 1 calc R U . . .
C2B C 0.8362(11) 0.3930(15) 0.1907(12) 0.046(5) Uani 1 1 d . . . . .
H2BA H 0.816959 0.389353 0.131603 0.056 Uiso 1 1 calc R U . . .
C3A C 0.3159(11) 0.3145(16) 0.3264(12) 0.052(5) Uani 1 1 d . . . . .
H3AA H 0.301649 0.281033 0.272869 0.063 Uiso 1 1 calc R U . . .
H3AB H 0.274665 0.284001 0.351849 0.063 Uiso 1 1 calc R U . . .
C3B C 0.9205(12) 0.4637(17) 0.2229(11) 0.053(5) Uani 1 1 d . . . . .
H3BA H 0.907615 0.541525 0.237063 0.064 Uiso 1 1 calc R U . . .
H3BB H 0.951490 0.468598 0.183639 0.064 Uiso 1 1 calc R U . . .
C4A C 0.3119(11) 0.4422(16) 0.3224(12) 0.052(5) Uani 1 1 d . . . . .
H4AA H 0.333159 0.470535 0.279956 0.062 Uiso 1 1 calc R U . . .
H4AB H 0.250983 0.469040 0.311792 0.062 Uiso 1 1 calc R U . . .
C4B C 0.9753(12) 0.3965(17) 0.2972(12) 0.055(5) Uani 1 1 d . . . . .
H4BA H 1.038399 0.415633 0.312243 0.067 Uiso 1 1 calc R U . . .
H4BB H 0.954946 0.411727 0.342680 0.067 Uiso 1 1 calc R U . . .
C5A C 0.3682(10) 0.4819(15) 0.3993(11) 0.040(5) Uani 1 1 d . . . . .
H5AA H 0.336870 0.479260 0.438340 0.048 Uiso 1 1 calc R U . . .
H5AB H 0.387507 0.561074 0.395663 0.048 Uiso 1 1 calc R U . . .
C5B C 0.9584(11) 0.2736(17) 0.2699(14) 0.063(6) Uani 1 1 d . . . . .
H5BA H 0.991789 0.252847 0.234417 0.076 Uiso 1 1 calc R U . . .
H5BB H 0.973975 0.220635 0.315398 0.076 Uiso 1 1 calc R U . . .
C6A C 0.4460(11) 0.4015(14) 0.4229(12) 0.043(4) Uani 1 1 d . . . . .
H6A H 0.466815 0.387362 0.481316 0.052 Uiso 1 1 calc R U . . .
C6B C 0.8619(12) 0.2730(17) 0.2265(12) 0.050(6) Uani 1 1 d . . . . .
H6B H 0.848747 0.215993 0.182604 0.060 Uiso 1 1 calc R U . . .
C7A C 0.5210(11) 0.4400(13) 0.3956(12) 0.038(5) Uani 1 1 d . . . . .
H7AA H 0.568485 0.474626 0.439801 0.045 Uiso 1 1 calc R U . . .
H7AB H 0.500363 0.496399 0.352219 0.045 Uiso 1 1 calc R U . . .
C7B C 0.8032(11) 0.2507(15) 0.2752(11) 0.037(6) Uani 1 1 d . . . . .
H7BA H 0.788109 0.168858 0.273774 0.045 Uiso 1 1 calc R U . . .
H7BB H 0.832771 0.273291 0.330992 0.045 Uiso 1 1 calc R U . . .
C8A C 0.6883(14) 0.2801(15) 0.4691(13) 0.031(5) Uani 1 1 d . . . . .
C8B C 0.5854(19) 0.2943(18) 0.138(2) 0.046(6) Uani 1 1 d . . . . .
C9A C 0.8995(14) 0.310(2) 0.5063(12) 0.036(5) Uani 1 1 d . . . . .
C9B C 0.3897(11) 0.3894(16) 0.0907(11) 0.036(5) Uani 1 1 d . . . . .
C10A C 0.8888(14) 0.194(2) 0.4979(13) 0.049(6) Uani 1 1 d . . . . .
H10A H 0.835150 0.161837 0.464783 0.059 Uiso 1 1 calc R U . . .
C10B C 0.3362(13) 0.4507(17) 0.0278(12) 0.055(6) Uani 1 1 d . . . . .
H10B H 0.352684 0.524775 0.016766 0.066 Uiso 1 1 calc R U . . .
C11A C 0.9595(18) 0.1230(19) 0.5399(13) 0.047(6) Uani 1 1 d . . . . .
H11A H 0.952722 0.042721 0.535228 0.056 Uiso 1 1 calc R U . . .
C11B C 0.2585(13) 0.4035(18) -0.0188(12) 0.056(6) Uani 1 1 d . . . . .
H11B H 0.222482 0.447147 -0.061991 0.067 Uiso 1 1 calc R U . . .
C12A C 1.0377(15) 0.167(2) 0.5872(14) 0.047(6) Uani 1 1 d . . . . .
C12B C 0.2299(13) 0.2985(18) -0.0071(14) 0.052(6) Uani 1 1 d . . . . .
C13A C 1.0473(14) 0.285(2) 0.5915(13) 0.046(6) Uani 1 1 d . . . . .
H13A H 1.102331 0.316549 0.621596 0.056 Uiso 1 1 calc R U . . .
C13B C 0.2846(12) 0.2380(17) 0.0569(13) 0.050(6) Uani 1 1 d . . . . .
H13B H 0.267235 0.164623 0.068296 0.060 Uiso 1 1 calc R U . . .
C14A C 0.9805(18) 0.3555(18) 0.5540(15) 0.048(6) Uani 1 1 d . . . . .
H14A H 0.988162 0.435525 0.559727 0.058 Uiso 1 1 calc R U . . .
C14B C 0.3617(12) 0.2810(16) 0.1031(12) 0.042(5) Uani 1 1 d . . . . .
H14B H 0.398058 0.236209 0.145476 0.050 Uiso 1 1 calc R U . . .
C15A C 1.1135(12) 0.0896(17) 0.6315(12) 0.056(6) Uani 1 1 d . . . . .
H15A H 1.093119 0.010498 0.626622 0.084 Uiso 1 1 calc R U . . .
H15B H 1.135332 0.111138 0.687551 0.084 Uiso 1 1 calc R U . . .
H15C H 1.160797 0.097081 0.608916 0.084 Uiso 1 1 calc R U . . .
C15B C 0.1464(12) 0.2539(17) -0.0601(13) 0.060(7) Uani 1 1 d . . . . .
H15D H 0.137681 0.176296 -0.044164 0.091 Uiso 1 1 calc R U . . .
H15E H 0.147281 0.253270 -0.114600 0.091 Uiso 1 1 calc R U . . .
H15F H 0.098286 0.302519 -0.057082 0.091 Uiso 1 1 calc R U . . .


_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 N1A 2.062(15) . ?
Pd1 N1B 2.057(15) . ?
Pd1 N3A 2.044(16) . ?
Pd1 N3B 2.022(16) . ?
S1A O2A 1.428(13) . ?
S1A O3A 1.440(13) . ?
S1A N3A 1.622(16) . ?
S1A C9A 1.77(2) . ?
S1B O2B 1.432(12) . ?
S1B O3B 1.456(12) . ?
S1B N3B 1.637(16) . ?
S1B C9B 1.753(18) . ?
O1A C8A 1.22(2) . ?
O1B C8B 1.21(3) . ?
N1A N2A 1.43(2) . ?
N1A C1A 1.48(2) . ?
N1A C7A 1.53(2) . ?
N1B N2B 1.44(2) . ?
N1B C1B 1.53(2) . ?
N1B C7B 1.50(2) . ?
N2A H2A 0.8800 . ?
N2A C8A 1.37(2) . ?
N2B H2B 0.8800 . ?
N2B C8B 1.37(2) . ?
N3A C8A 1.38(2) . ?
N3B C8B 1.41(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.57(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.53(2) . ?
C2A H2AA 1.0000 . ?
C2A C3A 1.51(2) . ?
C2A C6A 1.57(2) . ?
C2B H2BA 1.0000 . ?
C2B C3B 1.54(2) . ?
C2B C6B 1.55(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.50(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.55(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.45(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.52(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.52(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.49(2) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.52(2) . ?
C6B H6B 1.0000 . ?
C6B C7B 1.51(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C9A C10A 1.38(2) . ?
C9A C14A 1.41(3) . ?
C9B C10B 1.38(2) . ?
C9B C14B 1.39(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.41(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.37(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.37(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.36(3) . ?
C12A C13A 1.39(2) . ?
C12A C15A 1.52(3) . ?
C12B C13B 1.39(3) . ?
C12B C15B 1.47(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.35(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.34(2) . ?
C14A H14A 0.9500 . ?
C14B H14B 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Pd1 N1A 168.8(6) . . ?
N3A Pd1 N1A 79.3(7) . . ?
N3A Pd1 N1B 102.3(7) . . ?
N3B Pd1 N1A 98.9(7) . . ?
N3B Pd1 N1B 79.1(8) . . ?
N3B Pd1 N3A 177.2(6) . . ?
O2A S1A O3A 117.2(8) . . ?
O2A S1A N3A 106.4(8) . . ?
O2A S1A C9A 106.9(8) . . ?
O3A S1A N3A 112.0(8) . . ?
O3A S1A C9A 105.2(9) . . ?
N3A S1A C9A 108.7(11) . . ?
O2B S1B O3B 116.8(7) . . ?
O2B S1B N3B 112.0(8) . . ?
O2B S1B C9B 107.3(9) . . ?
O3B S1B N3B 104.8(9) . . ?
O3B S1B C9B 109.0(8) . . ?
N3B S1B C9B 106.5(8) . . ?
N2A N1A Pd1 103.1(9) . . ?
N2A N1A C1A 110.9(14) . . ?
N2A N1A C7A 108.3(14) . . ?
C1A N1A Pd1 114.2(12) . . ?
C1A N1A C7A 100.7(13) . . ?
C7A N1A Pd1 119.7(10) . . ?
N2B N1B Pd1 105.9(11) . . ?
N2B N1B C1B 110.5(15) . . ?
N2B N1B C7B 105.9(15) . . ?
C1B N1B Pd1 114.9(12) . . ?
C7B N1B Pd1 117.4(13) . . ?
C7B N1B C1B 101.9(13) . . ?
N1A N2A H2A 120.2 . . ?
C8A N2A N1A 119.6(16) . . ?
C8A N2A H2A 120.2 . . ?
N1B N2B H2B 122.5 . . ?
C8B N2B N1B 115.0(18) . . ?
C8B N2B H2B 122.5 . . ?
S1A N3A Pd1 129.8(9) . . ?
C8A N3A Pd1 113.1(13) . . ?
C8A N3A S1A 114.2(14) . . ?
S1B N3B Pd1 126.1(11) . . ?
C8B N3B Pd1 112.7(16) . . ?
C8B N3B S1B 111.3(16) . . ?
N1A C1A H1AA 110.7 . . ?
N1A C1A H1AB 110.7 . . ?
N1A C1A C2A 105.2(15) . . ?
H1AA C1A H1AB 108.8 . . ?
C2A C1A H1AA 110.7 . . ?
C2A C1A H1AB 110.7 . . ?
N1B C1B H1BA 110.7 . . ?
N1B C1B H1BB 110.7 . . ?
N1B C1B C2B 105.3(14) . . ?
H1BA C1B H1BB 108.8 . . ?
C2B C1B H1BA 110.7 . . ?
C2B C1B H1BB 110.7 . . ?
C1A C2A H2AA 112.5 . . ?
C3A C2A C1A 110.2(16) . . ?
C3A C2A H2AA 112.5 . . ?
C3A C2A C6A 106.0(14) . . ?
C6A C2A C1A 102.6(13) . . ?
C6A C2A H2AA 112.5 . . ?
C1B C2B H2BA 110.3 . . ?
C1B C2B C3B 115.6(16) . . ?
C1B C2B C6B 105.5(15) . . ?
C3B C2B H2BA 110.3 . . ?
C3B C2B C6B 104.7(15) . . ?
C6B C2B H2BA 110.3 . . ?
C2A C3A H3AA 111.0 . . ?
C2A C3A H3AB 111.0 . . ?
H3AA C3A H3AB 109.0 . . ?
C4A C3A C2A 103.9(15) . . ?
C4A C3A H3AA 111.0 . . ?
C4A C3A H3AB 111.0 . . ?
C2B C3B H3BA 111.1 . . ?
C2B C3B H3BB 111.1 . . ?
C2B C3B C4B 103.4(15) . . ?
H3BA C3B H3BB 109.1 . . ?
C4B C3B H3BA 111.1 . . ?
C4B C3B H3BB 111.1 . . ?
C3A C4A H4AA 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A C3A 105.8(17) . . ?
C5A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
C3B C4B H4BA 111.3 . . ?
C3B C4B H4BB 111.3 . . ?
H4BA C4B H4BB 109.2 . . ?
C5B C4B C3B 102.5(16) . . ?
C5B C4B H4BA 111.3 . . ?
C5B C4B H4BB 111.3 . . ?
C4A C5A H5AA 110.7 . . ?
C4A C5A H5AB 110.7 . . ?
C4A C5A C6A 105.5(15) . . ?
H5AA C5A H5AB 108.8 . . ?
C6A C5A H5AA 110.7 . . ?
C6A C5A H5AB 110.7 . . ?
C4B C5B H5BA 111.2 . . ?
C4B C5B H5BB 111.2 . . ?
H5BA C5B H5BB 109.2 . . ?
C6B C5B C4B 102.6(16) . . ?
C6B C5B H5BA 111.2 . . ?
C6B C5B H5BB 111.2 . . ?
C2A C6A H6A 111.0 . . ?
C5A C6A C2A 104.2(13) . . ?
C5A C6A H6A 111.0 . . ?
C5A C6A C7A 113.6(15) . . ?
C7A C6A C2A 105.8(14) . . ?
C7A C6A H6A 111.0 . . ?
C2B C6B H6B 109.0 . . ?
C5B C6B C2B 107.6(16) . . ?
C5B C6B H6B 109.0 . . ?
C5B C6B C7B 116.6(18) . . ?
C7B C6B C2B 105.2(15) . . ?
C7B C6B H6B 109.0 . . ?
N1A C7A H7AA 110.8 . . ?
N1A C7A H7AB 110.8 . . ?
C6A C7A N1A 104.8(12) . . ?
C6A C7A H7AA 110.8 . . ?
C6A C7A H7AB 110.8 . . ?
H7AA C7A H7AB 108.9 . . ?
N1B C7B C6B 106.4(15) . . ?
N1B C7B H7BA 110.4 . . ?
N1B C7B H7BB 110.4 . . ?
C6B C7B H7BA 110.4 . . ?
C6B C7B H7BB 110.4 . . ?
H7BA C7B H7BB 108.6 . . ?
O1A C8A N2A 121.9(19) . . ?
O1A C8A N3A 127(2) . . ?
N2A C8A N3A 111.3(19) . . ?
O1B C8B N2B 120(2) . . ?
O1B C8B N3B 126(2) . . ?
N2B C8B N3B 114(2) . . ?
C10A C9A S1A 122(2) . . ?
C10A C9A C14A 119.8(18) . . ?
C14A C9A S1A 118(2) . . ?
C10B C9B S1B 119.5(15) . . ?
C10B C9B C14B 117.3(17) . . ?
C14B C9B S1B 123.1(15) . . ?
C9A C10A H10A 120.8 . . ?
C9A C10A C11A 118.3(19) . . ?
C11A C10A H10A 120.8 . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B C9B 119.1(19) . . ?
C11B C10B H10B 120.4 . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A C10A 121.6(19) . . ?
C12A C11A H11A 119.2 . . ?
C10B C11B H11B 117.9 . . ?
C12B C11B C10B 124(2) . . ?
C12B C11B H11B 117.9 . . ?
C11A C12A C13A 118.4(19) . . ?
C11A C12A C15A 121(2) . . ?
C13A C12A C15A 121(2) . . ?
C11B C12B C13B 116(2) . . ?
C11B C12B C15B 121(2) . . ?
C13B C12B C15B 123.4(19) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A C12A 121.8(19) . . ?
C14A C13A H13A 119.1 . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B C12B 122(2) . . ?
C14B C13B H13B 119.2 . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A C9A 120.0(18) . . ?
C13A C14A H14A 120.0 . . ?
C9B C14B H14B 119.0 . . ?
C13B C14B C9B 121.9(19) . . ?
C13B C14B H14B 119.0 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2A H2A O1B 0.88 2.28 2.89(2) 126.4 4_566 yes
C1B H1BA O2A 0.99 2.32 3.13(2) 137.9 . yes
C7A H7AB O3B 0.99 2.26 3.08(2) 139.2 . yes

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
Pd1 N1A N2A C8A 38.0(16) . . . . ?
Pd1 N1A C1A C2A -174.2(11) . . . . ?
Pd1 N1A C7A C6A 169.1(12) . . . . ?
Pd1 N1B N2B C8B 38.6(17) . . . . ?
Pd1 N1B C1B C2B 164.8(13) . . . . ?
Pd1 N1B C7B C6B -165.6(13) . . . . ?
Pd1 N3A C8A O1A 169.3(15) . . . . ?
Pd1 N3A C8A N2A -9.7(17) . . . . ?
Pd1 N3B C8B O1B 172.3(16) . . . . ?
Pd1 N3B C8B N2B -5.7(19) . . . . ?
S1A N3A C8A O1A -28(2) . . . . ?
S1A N3A C8A N2A 152.8(12) . . . . ?
S1A C9A C10A C11A -175.3(14) . . . . ?
S1A C9A C14A C13A 177.1(15) . . . . ?
S1B N3B C8B O1B -40(2) . . . . ?
S1B N3B C8B N2B 142.3(13) . . . . ?
S1B C9B C10B C11B -177.0(15) . . . . ?
S1B C9B C14B C13B 176.0(15) . . . . ?
O2A S1A N3A Pd1 -13.5(13) . . . . ?
O2A S1A N3A C8A -172.5(12) . . . . ?
O2A S1A C9A C10A -111.7(16) . . . . ?
O2A S1A C9A C14A 71.2(17) . . . . ?
O2B S1B N3B Pd1 97.9(12) . . . . ?
O2B S1B N3B C8B -44.8(15) . . . . ?
O2B S1B C9B C10B -35.1(18) . . . . ?
O2B S1B C9B C14B 147.6(15) . . . . ?
O3A S1A N3A Pd1 115.8(11) . . . . ?
O3A S1A N3A C8A -43.2(15) . . . . ?
O3A S1A C9A C10A 123.0(16) . . . . ?
O3A S1A C9A C14A -54.2(17) . . . . ?
O3B S1B N3B Pd1 -29.7(12) . . . . ?
O3B S1B N3B C8B -172.4(13) . . . . ?
O3B S1B C9B C10B 92.3(16) . . . . ?
O3B S1B C9B C14B -85.0(16) . . . . ?
N1A N2A C8A O1A 160.7(16) . . . . ?
N1A N2A C8A N3A -20(2) . . . . ?
N1A C1A C2A C3A 142.0(15) . . . . ?
N1A C1A C2A C6A 29.4(17) . . . . ?
N1B N2B C8B O1B 159.2(17) . . . . ?
N1B N2B C8B N3B -23(2) . . . . ?
N1B C1B C2B C3B -136.1(17) . . . . ?
N1B C1B C2B C6B -21(2) . . . . ?
N2A N1A C1A C2A 69.9(16) . . . . ?
N2A N1A C7A C6A -73.4(17) . . . . ?
N2B N1B C1B C2B -75.5(17) . . . . ?
N2B N1B C7B C6B 76.5(16) . . . . ?
N3A S1A C9A C10A 2.9(19) . . . . ?
N3A S1A C9A C14A -174.3(15) . . . . ?
N3B S1B C9B C10B -155.2(16) . . . . ?
N3B S1B C9B C14B 27.5(19) . . . . ?
C1A N1A N2A C8A 160.7(15) . . . . ?
C1A N1A C7A C6A 43.0(18) . . . . ?
C1A C2A C3A C4A -90.3(18) . . . . ?
C1A C2A C6A C5A 117.9(16) . . . . ?
C1A C2A C6A C7A -2.2(18) . . . . ?
C1B N1B N2B C8B -86.5(18) . . . . ?
C1B N1B C7B C6B -39.1(19) . . . . ?
C1B C2B C3B C4B 94.4(19) . . . . ?
C1B C2B C6B C5B -127.9(18) . . . . ?
C1B C2B C6B C7B -2.9(19) . . . . ?
C2A C3A C4A C5A -36.4(19) . . . . ?
C2A C6A C7A N1A -24.7(18) . . . . ?
C2B C3B C4B C5B 40.0(19) . . . . ?
C2B C6B C7B N1B 26.4(19) . . . . ?
C3A C2A C6A C5A 2.3(19) . . . . ?
C3A C2A C6A C7A -117.8(16) . . . . ?
C3A C4A C5A C6A 38.4(19) . . . . ?
C3B C2B C6B C5B -5(2) . . . . ?
C3B C2B C6B C7B 119.5(16) . . . . ?
C3B C4B C5B C6B -43(2) . . . . ?
C4A C5A C6A C2A -24.7(19) . . . . ?
C4A C5A C6A C7A 90.0(19) . . . . ?
C4B C5B C6B C2B 30(2) . . . . ?
C4B C5B C6B C7B -87(2) . . . . ?
C5A C6A C7A N1A -138.4(15) . . . . ?
C5B C6B C7B N1B 145.5(17) . . . . ?
C6A C2A C3A C4A 20(2) . . . . ?
C6B C2B C3B C4B -21(2) . . . . ?
C7A N1A N2A C8A -89.7(16) . . . . ?
C7A N1A C1A C2A -44.5(17) . . . . ?
C7B N1B N2B C8B 163.9(15) . . . . ?
C7B N1B C1B C2B 36.7(19) . . . . ?
C9A S1A N3A Pd1 -128.4(11) . . . . ?
C9A S1A N3A C8A 72.6(14) . . . . ?
C9A C10A C11A C12A -1(3) . . . . ?
C9B S1B N3B Pd1 -145.1(10) . . . . ?
C9B S1B N3B C8B 72.1(15) . . . . ?
C9B C10B C11B C12B 0(3) . . . . ?
C10A C9A C14A C13A 0(3) . . . . ?
C10A C11A C12A C13A -2(3) . . . . ?
C10A C11A C12A C15A -179.5(18) . . . . ?
C10B C9B C14B C13B -1(3) . . . . ?
C10B C11B C12B C13B 0(3) . . . . ?
C10B C11B C12B C15B -179(2) . . . . ?
C11A C12A C13A C14A 4(3) . . . . ?
C11B C12B C13B C14B -1(3) . . . . ?
C12A C13A C14A C9A -3(3) . . . . ?
C12B C13B C14B C9B 2(3) . . . . ?
C14A C9A C10A C11A 2(3) . . . . ?
C14B C9B C10B C11B 0(3) . . . . ?
C15A C12A C13A C14A -178.7(18) . . . . ?
C15B C12B C13B C14B 178.5(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_AML124B             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Even though crystal data was collected up to 0.77 Angstroms resolution,
crystals still diffracted quite weakly at high angle due to their rather low quality
and data were cut off according to intensity statistics
;
_vrf_PLAT088_AML124B             
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.77 Note  
RESPONSE: See _vrf_THETM01_AML124B
;
_vrf_PLAT342_AML124B             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03071 Ang.  
RESPONSE: See _vrf_THETM01_AML124B
;
