# 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 2017

####################################################################### 
# 
# 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_apl20de
_database_code_depnum_ccdc_archive 'CCDC 1538587'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Feb 06 02:47:03 2015'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H39 N9 O6 Pd3 S3, C4 H8 O2'
_chemical_formula_sum            'C37 H47 N9 O8 Pd3 S3'
_chemical_formula_weight         1161.21
_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      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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   13.2741(3)
_cell_length_b                   14.1583(3)
_cell_length_c                   15.4049(4)
_cell_angle_alpha                116.500(2)
_cell_angle_beta                 92.908(2)
_cell_angle_gamma                114.528(2)
_cell_volume                     2256.02(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7150
_cell_measurement_theta_min      3.6730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1164
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.718
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039  -99.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039  -99.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039  -99.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9382   38.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   29.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9382  -99.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9382    0.0000 -120.0000 176

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039   38.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -16.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039   57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7039  -99.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   29.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9382  -99.0000  150.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0135493000
_diffrn_orient_matrix_UB_12      0.0474939000
_diffrn_orient_matrix_UB_13      0.0223244000
_diffrn_orient_matrix_UB_21      -0.0207527000
_diffrn_orient_matrix_UB_22      -0.0108858000
_diffrn_orient_matrix_UB_23      -0.0487020000
_diffrn_orient_matrix_UB_31      -0.0561415000
_diffrn_orient_matrix_UB_32      -0.0418155000
_diffrn_orient_matrix_UB_33      -0.0044150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8548
_reflns_number_total             11417
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.052
_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)+(0.0405P)²+1.9382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1019
_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. Restrained distances
 O4-C22B = O4-C22C
 1.39 with sigma of 0.0005
3. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C22B) = Uanis(C22C)
4. Others
 Fixed Sof: C22A(0.33333) H22A(0.33333) H22B(0.33333) H22C(0.33333)
 C22B(0.33333) H22D(0.33333) H22E(0.33333) H22F(0.33333) C22C(0.33333)
 H22G(0.33333) H22H(0.33333) H22I(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C20(H20A,H20B), C31(H31A,H31B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N9(H9), C1(H1), C3(H3A), C4(H4), C5(H5), C12(H12), C14(H14),
 C15(H15), C16(H16), C23(H23), C25(H25), C26(H26), C27(H27)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C),
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C22C(H22G,H22H,H22I)
;
_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 0.40127(2) 0.95240(2) 0.15130(2) 0.03710(8) Uani 1 1 d . . . . .
Pd2 Pd 0.64203(2) 1.05559(2) 0.32711(2) 0.03623(8) Uani 1 1 d . . . . .
Pd3 Pd 0.47941(3) 1.23556(2) 0.43705(2) 0.03837(8) Uani 1 1 d . . . . .
S1 S 0.58810(8) 1.09224(8) 0.20472(7) 0.0372(2) Uani 1 1 d . . . . .
S2 S 0.64754(9) 1.22297(8) 0.44731(7) 0.0414(2) Uani 1 1 d . . . . .
S3 S 0.36496(8) 1.04720(8) 0.30505(7) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.2350(2) 0.8208(2) 0.0980(2) 0.0569(8) Uani 1 1 d . . . . .
O2 O 0.0170(3) 0.6895(3) 0.0561(3) 0.0823(11) Uani 1 1 d . . . . .
O3 O 0.6525(3) 0.9131(2) 0.2238(2) 0.0480(7) Uani 1 1 d . . . . .
O4 O 0.6621(4) 0.7342(3) 0.0682(3) 0.0867(12) Uani 1 1 d D . . . .
O5 O 0.5700(3) 1.3948(2) 0.5685(2) 0.0522(7) Uani 1 1 d . . . . .
O6 O 0.7116(4) 1.5875(3) 0.7350(3) 0.0842(11) Uani 1 1 d . . . . .
N1 N 0.4388(3) 0.8637(3) 0.0266(2) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.5503(3) 0.9084(3) 0.0178(2) 0.0445(7) Uani 1 1 d . . . . .
N3 N 0.7359(3) 1.0633(3) 0.1007(3) 0.0520(8) Uani 1 1 d . . . . .
H3 H 0.7824 1.1350 0.1507 0.062 Uiso 1 1 calc R . . . .
N4 N 0.6705(3) 1.0290(3) 0.4401(2) 0.0442(7) Uani 1 1 d . . . . .
N5 N 0.6751(3) 1.1062(3) 0.5388(3) 0.0546(9) Uani 1 1 d . . . . .
N6 N 0.6563(3) 1.2729(3) 0.6373(3) 0.0600(10) Uani 1 1 d . . . . .
H6 H 0.6530 1.3347 0.6431 0.072 Uiso 1 1 calc R . . . .
N7 N 0.3389(3) 1.2530(3) 0.4245(2) 0.0444(8) Uani 1 1 d . . . . .
N8 N 0.2369(3) 1.1611(3) 0.3486(3) 0.0543(9) Uani 1 1 d . . . . .
N9 N 0.1462(3) 0.9678(4) 0.2119(3) 0.0672(11) Uani 1 1 d . . . . .
H9 H 0.1536 0.9115 0.1637 0.081 Uiso 1 1 calc R . . . .
C1 C 0.3640(4) 0.7583(4) -0.0499(3) 0.0497(10) Uani 1 1 d . . . . .
H1 H 0.3924 0.7237 -0.1024 0.060 Uiso 1 1 calc R . . . .
C2 C 0.2445(4) 0.6892(4) -0.0635(3) 0.0526(10) Uani 1 1 d . . . . .
C3 C 0.1811(5) 0.5783(5) -0.1585(4) 0.0793(16) Uani 1 1 d . . . . .
H3A H 0.2191 0.5546 -0.2062 0.095 Uiso 1 1 calc R . . . .
C4 C 0.0652(5) 0.5069(5) -0.1795(5) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.0249 0.4349 -0.2416 0.122 Uiso 1 1 calc R . . . .
C5 C 0.0063(5) 0.5403(5) -0.1095(5) 0.0922(19) Uani 1 1 d . . . . .
H5 H -0.0728 0.4907 -0.1249 0.111 Uiso 1 1 calc R . . . .
C6 C 0.0650(4) 0.6466(4) -0.0176(4) 0.0678(13) Uani 1 1 d . . . . .
C7 C 0.1865(4) 0.7232(4) 0.0078(3) 0.0524(10) Uani 1 1 d . . . . .
C8 C 0.6251(3) 1.0089(3) 0.0966(3) 0.0408(8) Uani 1 1 d . . . . .
C9 C 0.7796(4) 1.0017(5) 0.0202(4) 0.0740(15) Uani 1 1 d . . . . .
H9A H 0.7633 0.9254 0.0145 0.089 Uiso 1 1 calc R . . . .
H9B H 0.7388 0.9839 -0.0438 0.089 Uiso 1 1 calc R . . . .
C10 C 0.9011(5) 1.0722(7) 0.0387(5) 0.118(3) Uani 1 1 d . . . . .
H10A H 0.9239 1.0317 -0.0187 0.177 Uiso 1 1 calc GR . . . .
H10B H 0.9424 1.0821 0.0978 0.177 Uiso 1 1 calc GR . . . .
H10C H 0.9186 1.1502 0.0494 0.177 Uiso 1 1 calc GR . . . .
C11 C -0.1053(4) 0.6217(6) 0.0342(5) 0.102(2) Uani 1 1 d . . . . .
H11A H -0.1427 0.6102 -0.0275 0.152 Uiso 1 1 calc GR . . . .
H11B H -0.1298 0.6649 0.0888 0.152 Uiso 1 1 calc GR . . . .
H11C H -0.1258 0.5443 0.0265 0.152 Uiso 1 1 calc GR . . . .
C12 C 0.6838(4) 0.9392(4) 0.4285(3) 0.0513(10) Uani 1 1 d . . . . .
H12 H 0.6955 0.9347 0.4863 0.062 Uiso 1 1 calc R . . . .
C13 C 0.6826(4) 0.8462(4) 0.3378(3) 0.0489(10) Uani 1 1 d . . . . .
C14 C 0.6946(5) 0.7547(5) 0.3442(4) 0.0707(14) Uani 1 1 d . . . . .
H14 H 0.7050 0.7602 0.4068 0.085 Uiso 1 1 calc R . . . .
C15 C 0.6914(5) 0.6601(5) 0.2633(4) 0.0794(16) Uani 1 1 d . . . . .
H15 H 0.6976 0.6005 0.2700 0.095 Uiso 1 1 calc R . . . .
C16 C 0.6788(4) 0.6516(4) 0.1707(4) 0.0635(13) Uani 1 1 d . . . . .
H16 H 0.6778 0.5867 0.1151 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6679(4) 0.7379(4) 0.1595(3) 0.0540(10) Uani 1 1 d . . . . .
C18 C 0.6665(3) 0.8374(3) 0.2419(3) 0.0425(9) Uani 1 1 d . . . . .
C19 C 0.6590(4) 1.1938(4) 0.5487(3) 0.0497(10) Uani 1 1 d . . . . .
C20 C 0.6587(5) 1.2563(5) 0.7245(3) 0.0696(13) Uani 1 1 d . . . . .
H20A H 0.7325 1.2635 0.7470 0.084 Uiso 1 1 calc R . . . .
H20B H 0.5981 1.1760 0.7049 0.084 Uiso 1 1 calc R . . . .
C21 C 0.6417(5) 1.3483(5) 0.8084(4) 0.0789(16) Uani 1 1 d . . . . .
H21A H 0.5683 1.3405 0.7862 0.118 Uiso 1 1 calc GR . . . .
H21B H 0.7024 1.4277 0.8284 0.118 Uiso 1 1 calc GR . . . .
H21C H 0.6434 1.3365 0.8650 0.118 Uiso 1 1 calc GR . . . .
C23 C 0.3365(4) 1.3515(4) 0.4846(3) 0.0498(10) Uani 1 1 d . . . . .
H23 H 0.2694 1.3534 0.4676 0.060 Uiso 1 1 calc R . . . .
C24 C 0.4250(4) 1.4576(4) 0.5743(3) 0.0499(10) Uani 1 1 d . . . . .
C25 C 0.3962(5) 1.5492(4) 0.6275(4) 0.0650(14) Uani 1 1 d . . . . .
H25 H 0.3252 1.5395 0.6025 0.078 Uiso 1 1 calc R . . . .
C26 C 0.4729(6) 1.6523(4) 0.7159(4) 0.0721(16) Uani 1 1 d . . . . .
H26 H 0.4533 1.7122 0.7506 0.087 Uiso 1 1 calc R . . . .
C27 C 0.5788(6) 1.6687(4) 0.7543(4) 0.0749(16) Uani 1 1 d . . . . .
H27 H 0.6299 1.7392 0.8145 0.090 Uiso 1 1 calc R . . . .
C28 C 0.6090(5) 1.5816(4) 0.7040(3) 0.0609(13) Uani 1 1 d . . . . .
C29 C 0.5322(4) 1.4725(3) 0.6115(3) 0.0497(10) Uani 1 1 d . . . . .
C30 C 0.2407(3) 1.0646(4) 0.2876(3) 0.0476(9) Uani 1 1 d . . . . .
C31 C 0.0327(4) 0.9563(6) 0.2099(5) 0.0904(19) Uani 1 1 d . . . . .
H31A H -0.0197 0.8949 0.1423 0.108 Uiso 1 1 calc R . . . .
H31B H 0.0369 1.0325 0.2256 0.108 Uiso 1 1 calc R . . . .
C32 C -0.0145(6) 0.9221(7) 0.2856(6) 0.131(3) Uani 1 1 d . . . . .
H32A H -0.0184 0.8470 0.2704 0.197 Uiso 1 1 calc GR . . . .
H32B H -0.0906 0.9134 0.2812 0.197 Uiso 1 1 calc GR . . . .
H32C H 0.0356 0.9844 0.3528 0.197 Uiso 1 1 calc GR . . . .
C33 C 0.8001(6) 1.7003(6) 0.8181(5) 0.120(3) Uani 1 1 d . . . . .
H33A H 0.8146 1.7635 0.8039 0.180 Uiso 1 1 calc GR . . . .
H33B H 0.8697 1.6959 0.8278 0.180 Uiso 1 1 calc GR . . . .
H33C H 0.7757 1.7173 0.8784 0.180 Uiso 1 1 calc GR . . . .
O7 O -0.0657(6) 1.2598(7) 0.2942(5) 0.180(3) Uani 1 1 d . . . . .
O8 O 0.0368(4) 1.3313(5) 0.4454(4) 0.1133(16) Uani 1 1 d . . . . .
C34 C 0.0841(9) 1.4666(8) 0.3852(8) 0.165(4) Uani 1 1 d . . . . .
H34A H 0.1573 1.4747 0.3748 0.247 Uiso 1 1 calc GR . . . .
H34B H 0.0962 1.5264 0.4533 0.247 Uiso 1 1 calc GR . . . .
H34C H 0.0469 1.4781 0.3385 0.247 Uiso 1 1 calc GR . . . .
C35 C 0.0081(7) 1.3414(7) 0.3677(6) 0.112(2) Uani 1 1 d . . . . .
C36 C -0.0266(7) 1.2156(8) 0.4386(8) 0.138(3) Uani 1 1 d . . . . .
H36A H -0.1089 1.1870 0.4177 0.166 Uiso 1 1 calc R . . . .
H36B H -0.0101 1.1574 0.3872 0.166 Uiso 1 1 calc R . . . .
C37 C 0.0016(10) 1.2220(11) 0.5311(9) 0.191(5) Uani 1 1 d . . . . .
H37A H -0.0265 1.1417 0.5194 0.287 Uiso 1 1 calc GR . . . .
H37B H -0.0335 1.2613 0.5769 0.287 Uiso 1 1 calc GR . . . .
H37C H 0.0841 1.2674 0.5602 0.287 Uiso 1 1 calc GR . . . .
C22A C 0.6013(17) 0.6344(19) -0.0184(15) 0.076(4) Uani 0.3333 1 d . . P A 1
H22A H 0.6469 0.5957 -0.0423 0.114 Uiso 0.3333 1 calc GR . P A 1
H22B H 0.5783 0.6525 -0.0666 0.114 Uiso 0.3333 1 calc GR . P A 1
H22C H 0.5337 0.5814 -0.0102 0.114 Uiso 0.3333 1 calc GR . P A 1
C22B C 0.5635(9) 0.660(2) -0.0144(9) 0.076(4) Uani 0.3333 1 d D . P A 2
H22D H 0.5255 0.5802 -0.0232 0.114 Uiso 0.3333 1 calc GR . P A 2
H22E H 0.5849 0.6544 -0.0743 0.114 Uiso 0.3333 1 calc GR . P A 2
H22F H 0.5119 0.6926 -0.0027 0.114 Uiso 0.3333 1 calc GR . P A 2
C22C C 0.5443(5) 0.671(2) 0.0193(13) 0.076(4) Uani 0.3333 1 d D . P A 3
H22G H 0.5174 0.5855 -0.0141 0.114 Uiso 0.3333 1 calc GR . P A 3
H22H H 0.5305 0.6916 -0.0299 0.114 Uiso 0.3333 1 calc GR . P A 3
H22I H 0.5035 0.6919 0.0680 0.114 Uiso 0.3333 1 calc GR . P A 3


_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 S1 2.2383(10) . ?
Pd1 S3 2.3366(10) . ?
Pd1 O1 2.013(3) . ?
Pd1 N1 1.994(3) . ?
Pd2 S1 2.3197(9) . ?
Pd2 S2 2.2309(10) . ?
Pd2 O3 2.003(3) . ?
Pd2 N4 1.988(3) . ?
Pd3 S2 2.3146(10) . ?
Pd3 S3 2.2446(10) . ?
Pd3 O5 2.014(3) . ?
Pd3 N7 1.992(3) . ?
S1 C8 1.794(4) . ?
S2 C19 1.798(4) . ?
S3 C30 1.791(4) . ?
O1 C7 1.308(5) . ?
O2 C6 1.358(6) . ?
O2 C11 1.425(6) . ?
O3 C18 1.298(4) . ?
O4 C17 1.381(5) . ?
O4 C22A 1.30(2) . ?
O4 C22B 1.3899(5) . ?
O4 C22C 1.3899(5) . ?
O5 C29 1.320(5) . ?
O6 C28 1.375(6) . ?
O6 C33 1.427(6) . ?
N1 N2 1.389(4) . ?
N1 C1 1.298(5) . ?
N2 C8 1.283(5) . ?
N3 H3 0.8600 . ?
N3 C8 1.329(5) . ?
N3 C9 1.469(6) . ?
N4 N5 1.401(4) . ?
N4 C12 1.291(5) . ?
N5 C19 1.289(5) . ?
N6 H6 0.8600 . ?
N6 C19 1.339(5) . ?
N6 C20 1.463(5) . ?
N7 N8 1.383(5) . ?
N7 C23 1.300(5) . ?
N8 C30 1.291(5) . ?
N9 H9 0.8600 . ?
N9 C30 1.345(5) . ?
N9 C31 1.444(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.419(6) . ?
C2 C3 1.429(6) . ?
C2 C7 1.398(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.364(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(7) . ?
C6 C7 1.426(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.429(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.423(6) . ?
C13 C14 1.413(6) . ?
C13 C18 1.424(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(6) . ?
C17 C18 1.423(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.480(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.436(6) . ?
C24 C25 1.412(5) . ?
C24 C29 1.400(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(7) . ?
C28 C29 1.427(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.521(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O7 C35 1.164(8) . ?
O8 C35 1.323(9) . ?
O8 C36 1.448(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.515(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.408(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C22C H22G 0.9600 . ?
C22C H22H 0.9600 . ?
C22C H22I 0.9600 . ?

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
S1 Pd1 S3 94.80(3) . . ?
O1 Pd1 S1 177.18(9) . . ?
O1 Pd1 S3 87.80(8) . . ?
N1 Pd1 S1 84.46(10) . . ?
N1 Pd1 S3 173.77(9) . . ?
N1 Pd1 O1 92.84(12) . . ?
S2 Pd2 S1 89.85(3) . . ?
O3 Pd2 S1 91.83(8) . . ?
O3 Pd2 S2 174.90(9) . . ?
N4 Pd2 S1 171.62(10) . . ?
N4 Pd2 S2 84.48(9) . . ?
N4 Pd2 O3 94.35(12) . . ?
S3 Pd3 S2 96.74(3) . . ?
O5 Pd3 S2 85.52(9) . . ?
O5 Pd3 S3 171.22(9) . . ?
N7 Pd3 S2 176.35(9) . . ?
N7 Pd3 S3 84.29(10) . . ?
N7 Pd3 O5 93.99(12) . . ?
Pd1 S1 Pd2 95.56(3) . . ?
C8 S1 Pd1 95.95(13) . . ?
C8 S1 Pd2 105.32(12) . . ?
Pd2 S2 Pd3 117.53(4) . . ?
C19 S2 Pd2 96.54(14) . . ?
C19 S2 Pd3 104.32(15) . . ?
Pd3 S3 Pd1 127.34(4) . . ?
C30 S3 Pd1 111.73(14) . . ?
C30 S3 Pd3 96.24(14) . . ?
C7 O1 Pd1 125.5(3) . . ?
C6 O2 C11 117.2(4) . . ?
C18 O3 Pd2 124.3(2) . . ?
C17 O4 C22B 124.7(9) . . ?
C17 O4 C22C 104.2(8) . . ?
C22A O4 C17 122.7(9) . . ?
C29 O5 Pd3 124.1(3) . . ?
C28 O6 C33 117.2(5) . . ?
N2 N1 Pd1 121.8(2) . . ?
C1 N1 Pd1 123.5(3) . . ?
C1 N1 N2 114.6(3) . . ?
C8 N2 N1 114.2(3) . . ?
C8 N3 H3 119.8 . . ?
C8 N3 C9 120.5(4) . . ?
C9 N3 H3 119.8 . . ?
N5 N4 Pd2 121.8(2) . . ?
C12 N4 Pd2 123.2(3) . . ?
C12 N4 N5 114.9(3) . . ?
C19 N5 N4 114.2(3) . . ?
C19 N6 H6 119.2 . . ?
C19 N6 C20 121.5(4) . . ?
C20 N6 H6 119.2 . . ?
N8 N7 Pd3 121.9(2) . . ?
C23 N7 Pd3 123.1(3) . . ?
C23 N7 N8 115.0(3) . . ?
C30 N8 N7 114.7(3) . . ?
C30 N9 H9 119.3 . . ?
C30 N9 C31 121.4(4) . . ?
C31 N9 H9 119.3 . . ?
N1 C1 H1 116.0 . . ?
N1 C1 C2 128.1(4) . . ?
C2 C1 H1 116.0 . . ?
C1 C2 C3 116.0(4) . . ?
C7 C2 C1 124.7(4) . . ?
C7 C2 C3 119.2(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
O2 C6 C5 125.4(5) . . ?
O2 C6 C7 113.8(4) . . ?
C5 C6 C7 120.9(5) . . ?
O1 C7 C2 125.1(4) . . ?
O1 C7 C6 116.3(4) . . ?
C2 C7 C6 118.6(4) . . ?
N2 C8 S1 123.3(3) . . ?
N2 C8 N3 121.7(4) . . ?
N3 C8 S1 114.8(3) . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 N3 112.7(5) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12 116.1 . . ?
N4 C12 C13 127.7(4) . . ?
C13 C12 H12 116.1 . . ?
C12 C13 C18 124.6(3) . . ?
C14 C13 C12 116.7(4) . . ?
C14 C13 C18 118.6(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
O4 C17 C18 117.0(4) . . ?
C16 C17 O4 121.1(4) . . ?
C16 C17 C18 121.8(4) . . ?
O3 C18 C13 125.7(4) . . ?
O3 C18 C17 117.7(4) . . ?
C17 C18 C13 116.6(3) . . ?
N5 C19 S2 122.4(3) . . ?
N5 C19 N6 121.6(4) . . ?
N6 C19 S2 115.9(3) . . ?
N6 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
N6 C20 C21 110.3(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C23 H23 116.1 . . ?
N7 C23 C24 127.8(4) . . ?
C24 C23 H23 116.1 . . ?
C25 C24 C23 115.4(4) . . ?
C29 C24 C23 124.6(4) . . ?
C29 C24 C25 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
O6 C28 C29 113.6(4) . . ?
C27 C28 O6 125.5(5) . . ?
C27 C28 C29 120.9(5) . . ?
O5 C29 C24 126.0(4) . . ?
O5 C29 C28 116.2(4) . . ?
C24 C29 C28 117.8(4) . . ?
N8 C30 S3 122.6(3) . . ?
N8 C30 N9 120.5(4) . . ?
N9 C30 S3 116.7(3) . . ?
N9 C31 H31A 109.3 . . ?
N9 C31 H31B 109.3 . . ?
N9 C31 C32 111.6(6) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 O8 C36 118.7(7) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
O7 C35 O8 121.8(9) . . ?
O7 C35 C34 125.7(10) . . ?
O8 C35 C34 112.4(7) . . ?
O8 C36 H36A 109.1 . . ?
O8 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 O8 112.6(9) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C22A H22A 109.5 . . ?
O4 C22A H22B 109.5 . . ?
O4 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O4 C22B H22D 109.5 . . ?
O4 C22B H22E 109.5 . . ?
O4 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O4 C22C H22G 109.5 . . ?
O4 C22C H22H 109.5 . . ?
O4 C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?

_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_apl14de
_database_code_depnum_ccdc_archive 'CCDC 1538585'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_audit_creation_date             
;
'Thu Feb 05 17:20:11 2015'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N3 O2 P Pd S, 0.5(C6)'
_chemical_formula_sum            'C25 H21 N3 O2 P Pd S'
_chemical_formula_weight         564.88
_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'
P P 0.1023 0.0942 '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      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'

_symmetry_space_group_name_H-M_alt 'P 1'
_cell_length_a                   10.5318(3)
_cell_length_b                   11.2368(4)
_cell_length_c                   11.4307(3)
_cell_angle_alpha                93.946(2)
_cell_angle_beta                 98.609(2)
_cell_angle_gamma                107.392(3)
_cell_volume                     1267.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7240
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28373
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.269
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725   77.0000   90.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725   77.0000  -30.0000 127

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725   77.0000 -150.0000 127

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725  178.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725  178.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega -112.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7069 -178.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega -112.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7069 -178.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega -112.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7069 -178.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega  -71.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725  -19.0000 -150.0000 146

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4725  -99.0000   90.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0350451000
_diffrn_orient_matrix_UB_12      -0.0366682000
_diffrn_orient_matrix_UB_13      0.0309585000
_diffrn_orient_matrix_UB_21      0.0618024000
_diffrn_orient_matrix_UB_22      0.0386344000
_diffrn_orient_matrix_UB_23      -0.0129982000
_diffrn_orient_matrix_UB_31      0.0098835000
_diffrn_orient_matrix_UB_32      0.0400324000
_diffrn_orient_matrix_UB_33      0.0535657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5128
_reflns_number_total             6263
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.042
_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)+(0.0477P)²+0.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1018
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C9B
 1.4 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C9B) = Uanis(C9A)
4. Others
 Fixed Sof: C9A(0.75) H9AA(0.75) H9AB(0.75) H9AC(0.75) C1C(0.5) C1D(0.5)
 C0AA(0.5) C1AA(0.5) C1(0.5) C2(0.5) C9B(0.25) H9BA(0.25) H9BB(0.25) H9BC(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
5.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
5.d Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.09854(2) 0.71087(2) 0.84280(2) 0.02962(9) Uani 1 1 d . . . . .
S1 S 0.07765(8) 0.64038(8) 0.83658(7) 0.0410(2) Uani 1 1 d . . . . .
P1 P -0.03934(8) 0.79910(7) 1.03544(6) 0.02833(16) Uani 1 1 d . . . . .
O1 O -0.2587(2) 0.7728(2) 0.84311(19) 0.0438(5) Uani 1 1 d . . . . .
O2 O -0.4617(3) 0.8349(3) 0.8930(2) 0.0653(8) Uani 1 1 d D . . . .
N1 N -0.1599(2) 0.6301(2) 0.6717(2) 0.0302(5) Uani 1 1 d . . . . .
N2 N -0.0824(3) 0.5707(3) 0.6171(2) 0.0388(6) Uani 1 1 d . . . . .
N3 N 0.1070(3) 0.5094(3) 0.6484(3) 0.0585(9) Uani 1 1 d . . . . .
H3A H 0.0869 0.4727 0.5765 0.070 Uiso 1 1 calc R . . . .
H3B H 0.1787 0.5077 0.6945 0.070 Uiso 1 1 calc R . . . .
C2AA C -0.2710(3) 0.6304(3) 0.6072(3) 0.0364(7) Uani 1 1 d . . . . .
H2AA H -0.2877 0.5939 0.5286 0.044 Uiso 1 1 calc R . . . .
C3AA C -0.3727(3) 0.6804(3) 0.6422(3) 0.0347(7) Uani 1 1 d . . . . .
C3 C -0.4900(3) 0.6617(3) 0.5561(3) 0.0441(8) Uani 1 1 d . . . . .
H3 H -0.4949 0.6232 0.4802 0.053 Uiso 1 1 calc R . . . .
C4 C -0.5960(4) 0.6981(4) 0.5804(3) 0.0518(9) Uani 1 1 d . . . . .
H4 H -0.6717 0.6854 0.5217 0.062 Uiso 1 1 calc R . . . .
C5 C -0.5903(4) 0.7550(4) 0.6946(3) 0.0512(9) Uani 1 1 d . . . . .
H5 H -0.6636 0.7780 0.7126 0.061 Uiso 1 1 calc R . . . .
C6 C -0.4769(3) 0.7770(3) 0.7802(3) 0.0423(8) Uani 1 1 d . . . . .
C7 C -0.3639(3) 0.7424(3) 0.7565(3) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.0266(3) 0.5690(3) 0.6885(3) 0.0391(7) Uani 1 1 d . . . . .
C9A C -0.5722(6) 0.8495(7) 0.9352(6) 0.088(2) Uani 0.75 1 d . . P A 1
H9AA H -0.6060 0.9067 0.8910 0.132 Uiso 0.75 1 calc GR . P A 1
H9AB H -0.5465 0.8825 1.0180 0.132 Uiso 0.75 1 calc GR . P A 1
H9AC H -0.6414 0.7696 0.9260 0.132 Uiso 0.75 1 calc GR . P A 1
C10 C -0.1689(3) 0.7217(3) 1.1182(3) 0.0325(6) Uani 1 1 d . . . . .
C11 C -0.2616(4) 0.6063(3) 1.0719(3) 0.0499(9) Uani 1 1 d . . . . .
H11 H -0.2557 0.5676 0.9993 0.060 Uiso 1 1 calc R . . . .
C12 C -0.3633(4) 0.5476(4) 1.1324(3) 0.0599(11) Uani 1 1 d . . . . .
H12 H -0.4245 0.4696 1.1005 0.072 Uiso 1 1 calc R . . . .
C13 C -0.3737(4) 0.6039(4) 1.2383(4) 0.0589(10) Uani 1 1 d . . . . .
H13 H -0.4436 0.5659 1.2777 0.071 Uiso 1 1 calc R . . . .
C14 C -0.2812(5) 0.7160(4) 1.2861(4) 0.0674(12) Uani 1 1 d . . . . .
H14 H -0.2864 0.7531 1.3597 0.081 Uiso 1 1 calc R . . . .
C15 C -0.1797(4) 0.7753(3) 1.2269(3) 0.0543(10) Uani 1 1 d . . . . .
H15 H -0.1178 0.8524 1.2606 0.065 Uiso 1 1 calc R . . . .
C16 C 0.1190(3) 0.7987(3) 1.1239(3) 0.0321(6) Uani 1 1 d . . . . .
C17 C 0.1359(4) 0.6833(3) 1.1410(3) 0.0483(8) Uani 1 1 d . . . . .
H17 H 0.0682 0.6098 1.1064 0.058 Uiso 1 1 calc R . . . .
C18 C 0.2529(4) 0.6770(4) 1.2091(4) 0.0630(11) Uani 1 1 d . . . . .
H18 H 0.2630 0.5991 1.2212 0.076 Uiso 1 1 calc R . . . .
C19 C 0.3543(4) 0.7844(4) 1.2593(4) 0.0628(11) Uani 1 1 d . . . . .
H19 H 0.4330 0.7794 1.3049 0.075 Uiso 1 1 calc R . . . .
C20 C 0.3395(4) 0.8986(4) 1.2420(4) 0.0616(11) Uani 1 1 d . . . . .
H20 H 0.4080 0.9715 1.2765 0.074 Uiso 1 1 calc R . . . .
C21 C 0.2221(4) 0.9066(3) 1.1726(3) 0.0471(8) Uani 1 1 d . . . . .
H21 H 0.2134 0.9848 1.1593 0.057 Uiso 1 1 calc R . . . .
C22 C -0.0412(3) 0.9619(3) 1.0426(2) 0.0309(6) Uani 1 1 d . . . . .
H22A H -0.1341 0.9620 1.0233 0.037 Uiso 1 1 calc R . . . .
H22B H -0.0052 1.0025 1.1235 0.037 Uiso 1 1 calc R . . . .
C1C C -0.0143(15) 0.9250(10) 0.5713(10) 0.075(3) Uiso 0.5 1 d . . P . .
C1D C -0.1424(16) 0.9679(15) 0.5575(14) 0.115(4) Uiso 0.5 1 d . . P . .
C0AA C 0.1817(13) 0.9373(11) 0.5206(11) 0.095(3) Uiso 0.5 1 d . . P . .
C1AA C 0.0946(13) 0.9652(12) 0.5069(12) 0.100(4) Uiso 0.5 1 d . . P . .
C1 C 0.0627(15) 0.9023(12) 0.5834(12) 0.099(4) Uiso 0.5 1 d . . P . .
C2 C -0.0722(11) 0.9385(8) 0.5693(7) 0.052(2) Uiso 0.5 1 d . . P . .
C9B C -0.5150(19) 0.7744(15) 0.9861(11) 0.088(2) Uani 0.25 1 d D . P A 2
H9BA H -0.6115 0.7554 0.9712 0.132 Uiso 0.25 1 calc GR . P A 2
H9BB H -0.4775 0.8285 1.0598 0.132 Uiso 0.25 1 calc GR . P A 2
H9BC H -0.4925 0.6980 0.9911 0.132 Uiso 0.25 1 calc GR . 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
Pd1 S1 2.2330(8) . ?
Pd1 P1 2.2671(7) . ?
Pd1 O1 2.008(2) . ?
Pd1 N1 2.023(2) . ?
S1 C8 1.755(3) . ?
P1 C10 1.818(3) . ?
P1 C16 1.818(3) . ?
P1 C22 1.831(3) . ?
O1 C7 1.312(4) . ?
O2 C6 1.368(4) . ?
O2 C9A 1.373(6) . ?
O2 C9B 1.3996(10) . ?
N1 N2 1.385(3) . ?
N1 C2AA 1.287(4) . ?
N2 C8 1.312(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C8 1.337(4) . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.442(4) . ?
C3AA C3 1.411(4) . ?
C3AA C7 1.415(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 C7 1.414(4) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 C11 1.381(4) . ?
C10 C15 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 C21 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(5) . ?
C21 H21 0.9300 . ?
C22 C22 1.536(6) 2_577 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1C C1D 1.553(18) . ?
C1C C1AA 1.893(18) 2_576 ?
C1C C1AA 1.432(17) . ?
C1C C1 0.915(15) . ?
C1C C2 0.669(12) . ?
C1D C0AA 1.54(2) 2_576 ?
C1D C1AA 1.149(17) 2_576 ?
C1D C2 0.891(15) . ?
C0AA C1D 1.54(2) 2_576 ?
C0AA C1AA 1.049(15) . ?
C0AA C1 1.502(18) . ?
C1AA C1C 1.893(18) 2_576 ?
C1AA C1D 1.149(17) 2_576 ?
C1AA C1 1.188(16) . ?
C1AA C2 1.943(16) . ?
C1AA C2 1.485(16) 2_576 ?
C1 C2 1.580(16) . ?
C2 C1AA 1.485(16) 2_576 ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?

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
S1 Pd1 P1 97.58(3) . . ?
O1 Pd1 S1 178.29(6) . . ?
O1 Pd1 P1 84.12(6) . . ?
O1 Pd1 N1 93.85(9) . . ?
N1 Pd1 S1 84.47(7) . . ?
N1 Pd1 P1 177.52(7) . . ?
C8 S1 Pd1 96.51(11) . . ?
C10 P1 Pd1 109.35(10) . . ?
C10 P1 C16 104.94(14) . . ?
C10 P1 C22 104.63(13) . . ?
C16 P1 Pd1 119.94(10) . . ?
C16 P1 C22 107.74(14) . . ?
C22 P1 Pd1 109.15(9) . . ?
C7 O1 Pd1 124.25(19) . . ?
C6 O2 C9A 119.9(4) . . ?
C6 O2 C9B 124.2(8) . . ?
N2 N1 Pd1 120.95(19) . . ?
C2AA N1 Pd1 123.0(2) . . ?
C2AA N1 N2 116.1(2) . . ?
C8 N2 N1 113.3(2) . . ?
H3A N3 H3B 120.0 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
N1 C2AA H2AA 116.1 . . ?
N1 C2AA C3AA 127.8(3) . . ?
C3AA C2AA H2AA 116.1 . . ?
C3 C3AA C2AA 116.7(3) . . ?
C3 C3AA C7 118.8(3) . . ?
C7 C3AA C2AA 124.5(3) . . ?
C3AA C3 H3 118.9 . . ?
C4 C3 C3AA 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
O2 C6 C5 124.0(3) . . ?
O2 C6 C7 114.4(3) . . ?
C5 C6 C7 121.6(3) . . ?
O1 C7 C3AA 125.8(3) . . ?
O1 C7 C6 116.4(3) . . ?
C6 C7 C3AA 117.8(3) . . ?
N2 C8 S1 124.7(2) . . ?
N2 C8 N3 119.3(3) . . ?
N3 C8 S1 116.0(3) . . ?
O2 C9A H9AA 109.5 . . ?
O2 C9A H9AB 109.5 . . ?
O2 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11 C10 P1 120.1(2) . . ?
C15 C10 P1 122.0(2) . . ?
C15 C10 C11 117.9(3) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 117.5(2) . . ?
C21 C16 P1 123.4(2) . . ?
C21 C16 C17 119.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.0(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
P1 C22 H22A 109.0 . . ?
P1 C22 H22B 109.0 . . ?
C22 C22 P1 113.1(2) 2_577 . ?
C22 C22 H22A 109.0 2_577 . ?
C22 C22 H22B 109.0 2_577 . ?
H22A C22 H22B 107.8 . . ?
C1D C1C C1AA 37.3(7) . 2_576 ?
C1AA C1C C1D 125.4(11) . . ?
C1AA C1C C1AA 88.1(9) . 2_576 ?
C1 C1C C1D 176.9(16) . . ?
C1 C1C C1AA 143.4(15) . 2_576 ?
C1 C1C C1AA 55.7(12) . . ?
C2 C1C C1D 6.5(13) . . ?
C2 C1C C1AA 131.8(19) . . ?
C2 C1C C1AA 43.8(13) . 2_576 ?
C2 C1C C1 172(2) . . ?
C0AA C1D C1C 130.3(12) 2_576 . ?
C1AA C1D C1C 87.6(13) 2_576 . ?
C1AA C1D C0AA 42.8(9) 2_576 2_576 ?
C2 C1D C1C 4.9(10) . . ?
C2 C1D C0AA 135.2(18) . 2_576 ?
C2 C1D C1AA 92.5(17) . 2_576 ?
C1AA C0AA C1D 48.1(11) . 2_576 ?
C1AA C0AA C1 51.9(11) . . ?
C1 C0AA C1D 99.7(11) . 2_576 ?
C1C C1AA C1C 91.9(9) . 2_576 ?
C1C C1AA C2 110.0(10) . 2_576 ?
C1C C1AA C2 14.9(6) . . ?
C1C C1AA C2 77.0(6) 2_576 . ?
C1D C1AA C1C 55.1(10) 2_576 2_576 ?
C1D C1AA C1C 146.8(15) 2_576 . ?
C1D C1AA C1 170.7(17) 2_576 . ?
C1D C1AA C2 36.9(9) 2_576 2_576 ?
C1D C1AA C2 132.0(13) 2_576 . ?
C0AA C1AA C1C 123.6(16) . . ?
C0AA C1AA C1C 144.2(15) . 2_576 ?
C0AA C1AA C1D 89.2(16) . 2_576 ?
C0AA C1AA C1 84.1(14) . . ?
C0AA C1AA C2 126.0(16) . 2_576 ?
C0AA C1AA C2 138.5(14) . . ?
C1 C1AA C1C 39.5(8) . . ?
C1 C1AA C1C 131.1(12) . 2_576 ?
C1 C1AA C2 54.4(9) . . ?
C1 C1AA C2 148.9(14) . 2_576 ?
C2 C1AA C1C 18.2(5) 2_576 2_576 ?
C2 C1AA C2 95.2(8) 2_576 . ?
C1C C1 C0AA 128.8(16) . . ?
C1C C1 C1AA 84.8(15) . . ?
C1C C1 C2 3.3(10) . . ?
C0AA C1 C2 132.0(11) . . ?
C1AA C1 C0AA 44.0(8) . . ?
C1AA C1 C2 88.0(11) . . ?
C1C C2 C1D 169(2) . . ?
C1C C2 C1AA 118.0(17) . 2_576 ?
C1C C2 C1AA 33.3(14) . . ?
C1C C2 C1 4.5(14) . . ?
C1D C2 C1AA 135.4(14) . . ?
C1D C2 C1AA 50.7(12) . 2_576 ?
C1D C2 C1 172.5(15) . . ?
C1AA C2 C1AA 84.8(8) 2_576 . ?
C1AA C2 C1 122.1(9) 2_576 . ?
C1 C2 C1AA 37.6(6) . . ?
O2 C9B H9BA 109.5 . . ?
O2 C9B H9BB 109.5 . . ?
O2 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?

_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_apl16de
_database_code_depnum_ccdc_archive 'CCDC 1538586'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_audit_creation_date             
;
'Thu Feb 05 13:24:30 2015'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N6 O4 Pd S2'
_chemical_formula_sum            'C30 H26 N6 O4 Pd S2'
_chemical_formula_weight         705.09
_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        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   10.5084(2)
_cell_length_b                   17.0591(4)
_cell_length_c                   16.5361(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 96.126(2)
_cell_angle_gamma                90.0
_cell_volume                     2947.39(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7340
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40453
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.720
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.4600   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257   38.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257 -178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2257  -99.0000 -150.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0197086000
_diffrn_orient_matrix_UB_12      0.0220570000
_diffrn_orient_matrix_UB_13      -0.0354902000
_diffrn_orient_matrix_UB_21      -0.0088705000
_diffrn_orient_matrix_UB_22      -0.0351871000
_diffrn_orient_matrix_UB_23      -0.0227519000
_diffrn_orient_matrix_UB_31      -0.0643669000
_diffrn_orient_matrix_UB_32      -0.0018964000
_diffrn_orient_matrix_UB_33      0.0091527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5823
_reflns_number_total             7536
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.047
_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)+(0.0302P)²+1.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3A), N4(H4), C1(H1), C3(H3B), C4(H4A), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.43438(2) 0.54498(2) 0.86079(2) 0.03723(7) Uani 1 1 d . . . . .
S1 S 0.24817(6) 0.53671(4) 0.91385(4) 0.04768(15) Uani 1 1 d . . . . .
S2 S 0.33068(6) 0.48173(5) 0.74851(4) 0.05585(18) Uani 1 1 d . . . . .
O1 O 0.60587(15) 0.55820(10) 0.81587(10) 0.0451(4) Uani 1 1 d . . . . .
O2 O 0.80077(16) 0.56147(11) 0.73670(11) 0.0531(4) Uani 1 1 d . . . . .
O3 O 0.76305(15) 0.38734(12) 0.52065(11) 0.0544(5) Uani 1 1 d . . . . .
H3 H 0.7433 0.4118 0.5601 0.082 Uiso 1 1 calc GR . . . .
O4 O 0.79924(17) 0.31681(13) 0.38756(12) 0.0673(6) Uani 1 1 d . . . . .
N1 N 0.49743(19) 0.59567(11) 0.96594(11) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.4179(2) 0.60376(12) 1.02832(12) 0.0460(5) Uani 1 1 d . . . . .
N3 N 0.2117(2) 0.58186(13) 1.06124(13) 0.0544(5) Uani 1 1 d . . . . .
H3A H 0.1409 0.5588 1.0445 0.065 Uiso 1 1 calc R . . . .
N4 N 0.55681(18) 0.48450(12) 0.67921(12) 0.0423(4) Uani 1 1 d . . . . .
H4 H 0.5986 0.5116 0.7170 0.051 Uiso 1 1 calc R . . . .
N5 N 0.60799(19) 0.45752(11) 0.61217(12) 0.0410(4) Uani 1 1 d . . . . .
N6 N 0.40649(16) 0.42187(11) 0.60960(11) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.6127(2) 0.62162(13) 0.98420(14) 0.0447(6) Uani 1 1 d . . . . .
H1 H 0.6306 0.6428 1.0360 0.054 Uiso 1 1 calc R . . . .
C2 C 0.7157(2) 0.62171(13) 0.93435(14) 0.0425(5) Uani 1 1 d . . . . .
C3 C 0.8340(3) 0.65342(15) 0.96908(17) 0.0535(7) Uani 1 1 d . . . . .
H3B H 0.8396 0.6743 1.0213 0.064 Uiso 1 1 calc R . . . .
C4 C 0.9389(3) 0.65399(17) 0.92797(18) 0.0587(7) Uani 1 1 d . . . . .
H4A H 1.0156 0.6747 0.9522 0.070 Uiso 1 1 calc R . . . .
C5 C 0.9322(2) 0.62362(15) 0.84946(17) 0.0528(6) Uani 1 1 d . . . . .
H5 H 1.0043 0.6240 0.8215 0.063 Uiso 1 1 calc R . . . .
C6 C 0.8192(2) 0.59305(14) 0.81322(15) 0.0443(5) Uani 1 1 d . . . . .
C7 C 0.7077(2) 0.59048(13) 0.85502(14) 0.0402(5) Uani 1 1 d . . . . .
C8 C 0.3031(2) 0.57824(14) 1.00829(14) 0.0453(6) Uani 1 1 d . . . . .
C9 C 0.2139(3) 0.61704(15) 1.13861(15) 0.0552(7) Uani 1 1 d . . . . .
C10 C 0.3175(3) 0.65694(18) 1.17631(17) 0.0677(8) Uani 1 1 d . . . . .
H10 H 0.3929 0.6607 1.1518 0.081 Uiso 1 1 calc R . . . .
C11 C 0.3078(4) 0.6915(2) 1.25142(19) 0.0807(10) Uani 1 1 d . . . . .
H11 H 0.3773 0.7190 1.2767 0.097 Uiso 1 1 calc R . . . .
C12 C 0.1977(5) 0.6861(2) 1.28933(19) 0.0914(13) Uani 1 1 d . . . . .
H12 H 0.1924 0.7099 1.3395 0.110 Uiso 1 1 calc R . . . .
C13 C 0.0960(4) 0.6448(2) 1.2518(2) 0.0864(12) Uani 1 1 d . . . . .
H13 H 0.0218 0.6399 1.2774 0.104 Uiso 1 1 calc R . . . .
C14 C 0.1017(3) 0.61036(17) 1.17605(18) 0.0698(9) Uani 1 1 d . . . . .
H14 H 0.0317 0.5832 1.1508 0.084 Uiso 1 1 calc R . . . .
C15 C 0.9035(3) 0.5629(2) 0.6881(2) 0.0767(9) Uani 1 1 d . . . . .
H15A H 0.8781 0.5374 0.6371 0.115 Uiso 1 1 calc GR . . . .
H15B H 0.9757 0.5359 0.7158 0.115 Uiso 1 1 calc GR . . . .
H15C H 0.9266 0.6162 0.6784 0.115 Uiso 1 1 calc GR . . . .
C16 C 0.4358(2) 0.46421(13) 0.67949(14) 0.0386(5) Uani 1 1 d . . . . .
C17 C 0.5156(2) 0.41922(13) 0.56974(13) 0.0353(5) Uani 1 1 d . . . . .
C18 C 0.5316(2) 0.38006(12) 0.49278(13) 0.0353(5) Uani 1 1 d . . . . .
C19 C 0.4275(2) 0.35640(15) 0.43769(15) 0.0467(6) Uani 1 1 d . . . . .
H19 H 0.3444 0.3648 0.4503 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4473(2) 0.32114(16) 0.36558(15) 0.0525(6) Uani 1 1 d . . . . .
H20 H 0.3775 0.3064 0.3294 0.063 Uiso 1 1 calc R . . . .
C21 C 0.5705(2) 0.30729(15) 0.34634(15) 0.0498(6) Uani 1 1 d . . . . .
H21 H 0.5830 0.2830 0.2975 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6741(2) 0.32933(14) 0.39916(15) 0.0444(5) Uani 1 1 d . . . . .
C23 C 0.6556(2) 0.36669(13) 0.47258(14) 0.0382(5) Uani 1 1 d . . . . .
C24 C 0.2850(2) 0.38315(13) 0.59039(13) 0.0359(5) Uani 1 1 d . . . . .
C25 C 0.1822(2) 0.42515(15) 0.55623(16) 0.0475(6) Uani 1 1 d . . . . .
H25 H 0.1896 0.4785 0.5464 0.057 Uiso 1 1 calc R . . . .
C26 C 0.0668(2) 0.38692(17) 0.53657(18) 0.0591(7) Uani 1 1 d . . . . .
H26 H -0.0037 0.4144 0.5125 0.071 Uiso 1 1 calc R . . . .
C27 C 0.0567(3) 0.30866(18) 0.55258(18) 0.0609(8) Uani 1 1 d . . . . .
H27 H -0.0207 0.2831 0.5387 0.073 Uiso 1 1 calc R . . . .
C28 C 0.1596(3) 0.26742(16) 0.58892(18) 0.0606(7) Uani 1 1 d . . . . .
H28 H 0.1513 0.2145 0.6006 0.073 Uiso 1 1 calc R . . . .
C29 C 0.2756(2) 0.30485(14) 0.60807(15) 0.0477(6) Uani 1 1 d . . . . .
H29 H 0.3460 0.2775 0.6325 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8229(3) 0.2781(2) 0.3143(2) 0.0851(11) Uani 1 1 d . . . . .
H30A H 0.7892 0.3091 0.2685 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.7820 0.2277 0.3119 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.9134 0.2715 0.3133 0.128 Uiso 1 1 calc GR . . . .


_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 S1 2.2327(7) . ?
Pd1 S2 2.3167(6) . ?
Pd1 O1 2.0337(16) . ?
Pd1 N1 1.9911(18) . ?
S1 C8 1.755(3) . ?
S2 C16 1.698(2) . ?
O1 C7 1.311(3) . ?
O2 C6 1.370(3) . ?
O2 C15 1.414(3) . ?
O3 H3 0.8200 . ?
O3 C23 1.356(3) . ?
O4 C22 1.366(3) . ?
O4 C30 1.424(3) . ?
N1 N2 1.402(3) . ?
N1 C1 1.295(3) . ?
N2 C8 1.292(3) . ?
N3 H3A 0.8600 . ?
N3 C8 1.368(3) . ?
N3 C9 1.411(3) . ?
N4 H4 0.8600 . ?
N4 N5 1.363(3) . ?
N4 C16 1.318(3) . ?
N5 C17 1.310(3) . ?
N6 C16 1.370(3) . ?
N6 C17 1.383(3) . ?
N6 C24 1.442(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.429(3) . ?
C2 C3 1.419(3) . ?
C2 C7 1.410(3) . ?
C3 H3B 0.9300 . ?
C3 C4 1.356(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 C7 1.423(3) . ?
C9 C10 1.376(4) . ?
C9 C14 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.463(3) . ?
C18 C19 1.406(3) . ?
C18 C23 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 C23 1.403(3) . ?
C24 C25 1.367(3) . ?
C24 C29 1.373(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
S1 Pd1 S2 85.90(2) . . ?
O1 Pd1 S1 176.81(5) . . ?
O1 Pd1 S2 96.80(5) . . ?
N1 Pd1 S1 84.73(6) . . ?
N1 Pd1 S2 170.54(6) . . ?
N1 Pd1 O1 92.61(7) . . ?
C8 S1 Pd1 96.07(9) . . ?
C16 S2 Pd1 109.66(8) . . ?
C7 O1 Pd1 125.07(15) . . ?
C6 O2 C15 118.5(2) . . ?
C23 O3 H3 109.5 . . ?
C22 O4 C30 116.7(2) . . ?
N2 N1 Pd1 121.08(15) . . ?
C1 N1 Pd1 124.60(16) . . ?
C1 N1 N2 114.29(19) . . ?
C8 N2 N1 113.08(19) . . ?
C8 N3 H3A 114.6 . . ?
C8 N3 C9 130.9(2) . . ?
C9 N3 H3A 114.6 . . ?
N5 N4 H4 123.9 . . ?
C16 N4 H4 123.9 . . ?
C16 N4 N5 112.25(18) . . ?
C17 N5 N4 105.65(18) . . ?
C16 N6 C17 107.21(17) . . ?
C16 N6 C24 122.79(18) . . ?
C17 N6 C24 129.75(18) . . ?
N1 C1 H1 116.1 . . ?
N1 C1 C2 127.8(2) . . ?
C2 C1 H1 116.1 . . ?
C3 C2 C1 116.8(2) . . ?
C7 C2 C1 124.2(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3B 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3B 119.2 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
O2 C6 C5 125.6(2) . . ?
O2 C6 C7 113.2(2) . . ?
C5 C6 C7 121.2(2) . . ?
O1 C7 C2 125.6(2) . . ?
O1 C7 C6 116.4(2) . . ?
C2 C7 C6 118.0(2) . . ?
N2 C8 S1 124.97(19) . . ?
N2 C8 N3 121.4(2) . . ?
N3 C8 S1 113.6(2) . . ?
C10 C9 N3 123.8(3) . . ?
C10 C9 C14 120.3(3) . . ?
C14 C9 N3 115.8(3) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 S2 130.79(18) . . ?
N4 C16 N6 105.42(19) . . ?
N6 C16 S2 123.77(17) . . ?
N5 C17 N6 109.46(19) . . ?
N5 C17 C18 123.1(2) . . ?
N6 C17 C18 127.44(19) . . ?
C19 C18 C17 122.7(2) . . ?
C23 C18 C17 118.63(19) . . ?
C23 C18 C19 118.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
O4 C22 C21 125.3(2) . . ?
O4 C22 C23 114.6(2) . . ?
C21 C22 C23 120.1(2) . . ?
O3 C23 C18 123.8(2) . . ?
O3 C23 C22 116.2(2) . . ?
C18 C23 C22 120.0(2) . . ?
C25 C24 N6 119.5(2) . . ?
C25 C24 C29 121.7(2) . . ?
C29 C24 N6 118.7(2) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(2) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 118.9(2) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
