# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tkm_bb_a9l_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287335'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 N5 S'
_chemical_formula_sum            'C12 H13 N5 S'
_chemical_formula_weight         259.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8062(5)
_cell_length_b                   14.1926(12)
_cell_length_c                   15.6151(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1286.76(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.4899
_exptl_absorpt_correction_T_min  0.3768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1681 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7691.
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    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19286
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                1693
_reflns_number_total             2235
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.046
_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)+(0.0234P)²+0.9063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1084
_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
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C4(H4A), C3(H3), C7(H7), C11(H11), C2(H2), C8(H8), C10(H10),
 C9(H9)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0846(3) 0.89513(9) 0.34943(9) 0.0466(4) Uani 1 1 d . . . . .
N3 N 0.5980(8) 0.7077(3) 0.3610(3) 0.0341(10) Uani 1 1 d . . . . .
N1 N 0.2656(8) 0.5479(3) 0.3514(3) 0.0352(11) Uani 1 1 d . . . . .
N4 N 0.7279(8) 0.7869(3) 0.3744(2) 0.0365(11) Uani 1 1 d . . . . .
H4 H 0.689518 0.826119 0.413888 0.044 Uiso 1 1 calc R U . . .
N2 N 0.0997(9) 0.6121(3) 0.4654(3) 0.0390(11) Uani 1 1 d . . . . .
N5 N 0.9431(9) 0.7398(3) 0.2627(3) 0.0419(12) Uani 1 1 d . . . . .
H5 H 0.837353 0.697318 0.262260 0.050 Uiso 1 1 calc R U . . .
C1 C 0.2707(10) 0.6190(3) 0.4100(3) 0.0324(13) Uani 1 1 d . . . . .
C6 C 1.1094(10) 0.7281(3) 0.1969(3) 0.0347(13) Uani 1 1 d . . . . .
C5 C 0.9171(10) 0.8036(3) 0.3256(3) 0.0312(12) Uani 1 1 d . . . . .
C4 C 0.4306(11) 0.6966(4) 0.4135(3) 0.0369(13) Uani 1 1 d . . . . .
H4A H 0.410995 0.741265 0.456473 0.044 Uiso 1 1 calc R U . . .
C3 C -0.0197(10) 0.5343(4) 0.4407(4) 0.0456(16) Uani 1 1 d . . . . .
H3 H -0.151479 0.511895 0.467771 0.055 Uiso 1 1 calc R U . . .
C7 C 1.0658(11) 0.6535(3) 0.1411(3) 0.0435(14) Uani 1 1 d . . . . .
H7 H 0.935056 0.616490 0.148353 0.052 Uiso 1 1 calc R U . . .
C11 C 1.3021(10) 0.7824(4) 0.1852(4) 0.0451(15) Uani 1 1 d . . . . .
H11 H 1.332555 0.832442 0.221959 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0786(11) 0.4941(4) 0.3717(4) 0.0475(15) Uani 1 1 d . . . . .
H2 H 0.028874 0.440135 0.343472 0.057 Uiso 1 1 calc R U . . .
C8 C 1.2172(12) 0.6347(4) 0.0752(4) 0.0527(17) Uani 1 1 d . . . . .
H8 H 1.188842 0.584752 0.038133 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4258(11) 0.5287(4) 0.2818(3) 0.0515(16) Uani 1 1 d . . . . .
H12A H 0.439919 0.583625 0.246333 0.077 Uiso 1 1 calc R U . . .
H12B H 0.369426 0.477017 0.248148 0.077 Uiso 1 1 calc R U . . .
H12C H 0.573834 0.512793 0.305113 0.077 Uiso 1 1 calc R U . . .
C10 C 1.4508(12) 0.7625(4) 0.1187(4) 0.0538(17) Uani 1 1 d . . . . .
H10 H 1.581430 0.799403 0.110820 0.065 Uiso 1 1 calc R U . . .
C9 C 1.4085(12) 0.6893(4) 0.0643(4) 0.0564(17) Uani 1 1 d . . . . .
H9 H 1.510131 0.676584 0.019704 0.068 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
S1 C5 1.664(5) . ?
N3 N4 1.370(6) . ?
N3 C4 1.281(7) . ?
N1 C1 1.362(6) . ?
N1 C2 1.364(7) . ?
N1 C12 1.456(6) . ?
N4 H4 0.8600 . ?
N4 C5 1.358(6) . ?
N2 C1 1.321(6) . ?
N2 C3 1.360(6) . ?
N5 H5 0.8600 . ?
N5 C6 1.420(6) . ?
N5 C5 1.345(6) . ?
C1 C4 1.442(7) . ?
C6 C7 1.394(7) . ?
C6 C11 1.371(8) . ?
C4 H4A 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.346(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(7) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.365(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.364(8) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N3 N4 114.9(4) . . ?
C1 N1 C2 106.0(5) . . ?
C1 N1 C12 128.7(5) . . ?
C2 N1 C12 125.3(5) . . ?
N3 N4 H4 119.9 . . ?
C5 N4 N3 120.2(4) . . ?
C5 N4 H4 119.9 . . ?
C1 N2 C3 104.9(4) . . ?
C6 N5 H5 113.5 . . ?
C5 N5 H5 113.5 . . ?
C5 N5 C6 133.1(5) . . ?
N1 C1 C4 127.3(5) . . ?
N2 C1 N1 111.7(5) . . ?
N2 C1 C4 121.0(4) . . ?
C7 C6 N5 114.6(5) . . ?
C11 C6 N5 125.9(5) . . ?
C11 C6 C7 119.5(5) . . ?
N4 C5 S1 118.9(4) . . ?
N5 C5 S1 128.6(4) . . ?
N5 C5 N4 112.5(5) . . ?
N3 C4 C1 123.9(5) . . ?
N3 C4 H4A 118.0 . . ?
C1 C4 H4A 118.0 . . ?
N2 C3 H3 124.6 . . ?
C2 C3 N2 110.8(5) . . ?
C2 C3 H3 124.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C11 H11 120.1 . . ?
C6 C11 C10 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(5) . . ?
C3 C2 H2 126.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?

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
N3 N4 C5 S1 -174.4(3) . . . . ?
N3 N4 C5 N5 4.9(6) . . . . ?
N1 C1 C4 N3 -1.8(9) . . . . ?
N4 N3 C4 C1 179.0(4) . . . . ?
N2 C1 C4 N3 -179.1(5) . . . . ?
N2 C3 C2 N1 -0.3(6) . . . . ?
N5 C6 C7 C8 -179.3(5) . . . . ?
N5 C6 C11 C10 179.4(5) . . . . ?
C1 N1 C2 C3 0.0(6) . . . . ?
C1 N2 C3 C2 0.5(6) . . . . ?
C6 N5 C5 S1 -1.1(9) . . . . ?
C6 N5 C5 N4 179.7(5) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 C11 C10 C9 0.0(9) . . . . ?
C5 N5 C6 C7 -176.9(5) . . . . ?
C5 N5 C6 C11 3.5(9) . . . . ?
C4 N3 N4 C5 176.6(5) . . . . ?
C3 N2 C1 N1 -0.5(6) . . . . ?
C3 N2 C1 C4 177.2(5) . . . . ?
C7 C6 C11 C10 -0.2(8) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C11 C6 C7 C8 0.4(8) . . . . ?
C11 C10 C9 C8 0.0(9) . . . . ?
C2 N1 C1 N2 0.4(6) . . . . ?
C2 N1 C1 C4 -177.2(5) . . . . ?
C12 N1 C1 N2 -178.1(5) . . . . ?
C12 N1 C1 C4 4.3(9) . . . . ?
C12 N1 C2 C3 178.5(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_tkm_bba4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287790'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 Cl N4 O Pd S'
_chemical_formula_sum            'C17 H13 Cl N4 O Pd S'
_chemical_formula_weight         463.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_cell_length_a                   7.7838(7)
_cell_length_b                   15.0161(13)
_cell_length_c                   14.8265(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.514(3)
_cell_angle_gamma                90
_cell_volume                     1709.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1598 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8111.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6833
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2062
_reflns_number_total             2970
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.086
_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)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0960
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C4(H4A), C3(H3), C2(H2), C6(H6), C7(H7), C10(H10), C17(H17), C16(H16),
  C15(H15), C14(H14), C13(H13)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.41271(7) 0.39918(4) 0.36702(4) 0.03074(18) Uani 1 1 d . . . . .
Cl1 Cl 0.5374(3) 0.39758(13) 0.23514(13) 0.0509(6) Uani 1 1 d . . . . .
S1 S 0.2795(3) 0.52626(12) 0.31831(13) 0.0403(5) Uani 1 1 d . . . . .
N1 N 0.4967(7) 0.2764(4) 0.4478(4) 0.0307(15) Uani 1 1 d . . . . .
O1 O 0.4975(8) 0.2059(3) 0.2652(4) 0.0652(18) Uani 1 1 d . . . . .
H1 H 0.550003 0.252573 0.260302 0.098 Uiso 1 1 calc R U . . .
N2 N 0.3281(7) 0.4268(3) 0.4805(4) 0.0294(15) Uani 1 1 d . . . . .
N3 N 0.2335(7) 0.5008(4) 0.4949(4) 0.0335(15) Uani 1 1 d . . . . .
N4 N 0.1111(7) 0.6274(4) 0.4210(4) 0.0363(16) Uani 1 1 d . . . . .
H4 H 0.082198 0.651884 0.368253 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5679(9) 0.1938(5) 0.4301(5) 0.0334(19) Uani 1 1 d . . . . .
C5 C 0.6300(10) 0.1371(5) 0.5059(5) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.7033(11) 0.0533(6) 0.4899(6) 0.060(3) Uani 1 1 d . . . . .
H4A H 0.744853 0.016182 0.538854 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7131(12) 0.0271(5) 0.4034(6) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.764735 -0.027063 0.393346 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6452(10) 0.0818(5) 0.3287(6) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.649767 0.062760 0.269437 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5731(10) 0.1621(5) 0.3425(5) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.6135(10) 0.1611(5) 0.5936(5) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.657018 0.124880 0.643060 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5311(10) 0.2397(4) 0.6063(5) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.513342 0.255868 0.664609 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4744(9) 0.2949(4) 0.5333(5) 0.0309(18) Uani 1 1 d . . . . .
C10 C 0.3789(9) 0.3747(5) 0.5486(5) 0.0357(19) Uani 1 1 d . . . . .
H10 H 0.354794 0.388030 0.606503 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2031(9) 0.5506(4) 0.4208(5) 0.0322(18) Uani 1 1 d . . . . .
C12 C 0.0547(9) 0.6740(5) 0.4943(5) 0.0338(19) Uani 1 1 d . . . . .
C17 C -0.0280(10) 0.7545(5) 0.4714(5) 0.044(2) Uani 1 1 d . . . . .
H17 H -0.045415 0.774255 0.411068 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0845(10) 0.8056(5) 0.5386(6) 0.052(2) Uani 1 1 d . . . . .
H16 H -0.140109 0.859565 0.523165 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0594(10) 0.7774(5) 0.6268(6) 0.054(2) Uani 1 1 d . . . . .
H15 H -0.098072 0.811574 0.671766 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0245(10) 0.6971(5) 0.6489(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.043190 0.677809 0.709384 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0812(9) 0.6450(5) 0.5824(5) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.136593 0.590896 0.597852 0.047 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 Cl1 2.3221(19) . ?
Pd1 S1 2.234(2) . ?
Pd1 N1 2.236(5) . ?
Pd1 N2 1.949(5) . ?
S1 C11 1.759(7) . ?
N1 C9 1.402(8) . ?
N1 C8 1.337(8) . ?
O1 H1 0.8200 . ?
O1 C1 1.367(8) . ?
N2 N3 1.370(7) . ?
N2 C10 1.288(7) . ?
N3 C11 1.317(8) . ?
N4 H4 0.8600 . ?
N4 C11 1.359(8) . ?
N4 C12 1.421(8) . ?
C9 C5 1.430(9) . ?
C9 C1 1.390(9) . ?
C5 C4 1.418(10) . ?
C5 C6 1.376(9) . ?
C4 H4A 0.9300 . ?
C4 C3 1.355(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.410(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.361(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(8) . ?
C8 C10 1.447(9) . ?
C10 H10 0.9300 . ?
C12 C17 1.386(9) . ?
C12 C13 1.360(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.358(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(9) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 Cl1 88.45(7) . . ?
S1 Pd1 N1 162.98(16) . . ?
N1 Pd1 Cl1 108.46(16) . . ?
N2 Pd1 Cl1 167.54(16) . . ?
N2 Pd1 S1 83.83(18) . . ?
N2 Pd1 N1 79.8(2) . . ?
C11 S1 Pd1 95.9(2) . . ?
C9 N1 Pd1 136.0(5) . . ?
C8 N1 Pd1 105.4(4) . . ?
C8 N1 C9 118.6(6) . . ?
C1 O1 H1 109.5 . . ?
N3 N2 Pd1 125.0(4) . . ?
C10 N2 Pd1 116.4(5) . . ?
C10 N2 N3 118.3(6) . . ?
C11 N3 N2 110.9(6) . . ?
C11 N4 H4 114.8 . . ?
C11 N4 C12 130.5(6) . . ?
C12 N4 H4 114.8 . . ?
N1 C9 C5 118.2(7) . . ?
C1 C9 N1 123.4(7) . . ?
C1 C9 C5 118.2(7) . . ?
C4 C5 C9 119.3(8) . . ?
C6 C5 C9 121.0(7) . . ?
C6 C5 C4 119.6(8) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4A 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.6(8) . . ?
C1 C2 H2 119.7 . . ?
O1 C1 C9 123.0(7) . . ?
C2 C1 O1 115.6(7) . . ?
C2 C1 C9 121.4(7) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(7) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(7) . . ?
C8 C7 H7 119.8 . . ?
N1 C8 C7 123.1(7) . . ?
N1 C8 C10 118.1(6) . . ?
C7 C8 C10 118.8(7) . . ?
N2 C10 C8 118.6(7) . . ?
N2 C10 H10 120.7 . . ?
C8 C10 H10 120.7 . . ?
N3 C11 S1 124.3(6) . . ?
N3 C11 N4 120.1(7) . . ?
N4 C11 S1 115.6(5) . . ?
C17 C12 N4 115.5(7) . . ?
C13 C12 N4 124.0(7) . . ?
C13 C12 C17 120.4(7) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(8) . . ?
C16 C17 H17 120.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 H16 119.7 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(8) . . ?
C13 C14 H14 119.5 . . ?
C12 C13 C14 119.1(8) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?

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 S1 C11 N3 1.0(6) . . . . ?
Pd1 S1 C11 N4 179.4(5) . . . . ?
Pd1 N1 C9 C5 170.1(5) . . . . ?
Pd1 N1 C9 C1 -13.3(11) . . . . ?
Pd1 N1 C8 C7 -172.0(6) . . . . ?
Pd1 N1 C8 C10 11.0(7) . . . . ?
Pd1 N2 N3 C11 1.5(8) . . . . ?
Pd1 N2 C10 C8 -7.6(8) . . . . ?
N1 C9 C5 C4 -179.7(7) . . . . ?
N1 C9 C5 C6 2.9(11) . . . . ?
N1 C9 C1 O1 -5.0(12) . . . . ?
N1 C9 C1 C2 179.3(7) . . . . ?
N1 C8 C10 N2 -3.8(10) . . . . ?
N2 N3 C11 S1 -1.6(8) . . . . ?
N2 N3 C11 N4 -179.9(6) . . . . ?
N3 N2 C10 C8 178.1(6) . . . . ?
N4 C12 C17 C16 -178.7(7) . . . . ?
N4 C12 C13 C14 178.3(7) . . . . ?
C9 N1 C8 C7 5.5(10) . . . . ?
C9 N1 C8 C10 -171.5(6) . . . . ?
C9 C5 C4 C3 -0.5(12) . . . . ?
C9 C5 C6 C7 1.9(11) . . . . ?
C5 C9 C1 O1 171.6(7) . . . . ?
C5 C9 C1 C2 -4.1(11) . . . . ?
C5 C4 C3 C2 -2.1(14) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C4 C5 C6 C7 -175.5(7) . . . . ?
C4 C3 C2 C1 1.6(13) . . . . ?
C3 C2 C1 O1 -174.4(7) . . . . ?
C3 C2 C1 C9 1.6(12) . . . . ?
C1 C9 C5 C4 3.5(11) . . . . ?
C1 C9 C5 C6 -173.9(7) . . . . ?
C6 C5 C4 C3 177.0(8) . . . . ?
C6 C7 C8 N1 -0.6(11) . . . . ?
C6 C7 C8 C10 176.4(7) . . . . ?
C7 C8 C10 N2 179.1(6) . . . . ?
C8 N1 C9 C5 -6.4(9) . . . . ?
C8 N1 C9 C1 170.2(7) . . . . ?
C10 N2 N3 C11 175.1(6) . . . . ?
C11 N4 C12 C17 175.9(7) . . . . ?
C11 N4 C12 C13 -2.5(12) . . . . ?
C12 N4 C11 S1 -169.0(6) . . . . ?
C12 N4 C11 N3 9.5(11) . . . . ?
C12 C17 C16 C15 0.1(12) . . . . ?
C17 C12 C13 C14 0.0(11) . . . . ?
C17 C16 C15 C14 0.4(13) . . . . ?
C16 C15 C14 C13 -0.7(13) . . . . ?
C15 C14 C13 C12 0.5(12) . . . . ?
C13 C12 C17 C16 -0.3(11) . . . . ?

_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_bb_9aa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287341'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2024-01-14 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N5 P Pd S, Cl, C H4 O'
_chemical_formula_sum            'C31 H31 Cl N5 O P Pd S'
_chemical_formula_weight         694.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   8.3304(4)
_cell_length_b                   18.3189(8)
_cell_length_c                   20.2464(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.350(2)
_cell_angle_gamma                90
_cell_volume                     3080.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8146.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59503
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6308
_reflns_number_total             7034
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+2.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0666
_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:
 N5(H5), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 0.59528(2) 0.36900(2) 0.50221(2) 0.02880(5) Uani 1 1 d . . . . .
P1 P 0.50256(6) 0.25821(3) 0.53193(2) 0.02927(11) Uani 1 1 d . . . . .
S1 S 0.69391(7) 0.39415(3) 0.60617(3) 0.03731(12) Uani 1 1 d . . . . .
N1 N 0.5166(2) 0.37911(9) 0.40148(8) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.5270(2) 0.45126(10) 0.31461(8) 0.0391(4) Uani 1 1 d . . . . .
N3 N 0.6923(2) 0.46773(9) 0.48233(8) 0.0313(3) Uani 1 1 d . . . . .
N5 N 0.8739(2) 0.50801(10) 0.63961(9) 0.0395(4) Uani 1 1 d . . . . .
H5 H 0.874457 0.483223 0.675696 0.047 Uiso 1 1 calc R U . . .
C1 C 0.5767(2) 0.44135(11) 0.37870(10) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.4232(3) 0.34977(12) 0.35024(11) 0.0428(5) Uani 1 1 d . . . . .
H2 H 0.364595 0.306682 0.351837 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5682(4) 0.51215(14) 0.27241(12) 0.0543(6) Uani 1 1 d . . . . .
H12A H 0.539003 0.557309 0.292369 0.081 Uiso 1 1 calc R U . . .
H12B H 0.510724 0.507343 0.229705 0.081 Uiso 1 1 calc R U . . .
H12C H 0.681870 0.511795 0.267434 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4293(3) 0.39380(13) 0.29604(11) 0.0467(5) Uani 1 1 d . . . . .
H3 H 0.376954 0.386109 0.254407 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6741(3) 0.48874(11) 0.42169(10) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.720425 0.531295 0.406799 0.043 Uiso 1 1 calc R U . . .
N4 N 0.7824(2) 0.50858(9) 0.52830(8) 0.0362(4) Uani 1 1 d . . . . .
C5 C 0.7896(2) 0.47772(11) 0.58702(10) 0.0338(4) Uani 1 1 d . . . . .
C6 C 0.9615(3) 0.57424(12) 0.64462(11) 0.0381(5) Uani 1 1 d . . . . .
C7 C 1.0162(3) 0.59655(16) 0.70819(13) 0.0577(7) Uani 1 1 d . . . . .
H7 H 0.996218 0.567630 0.744415 0.069 Uiso 1 1 calc R U . . .
C8 C 1.0998(4) 0.66117(18) 0.71784(15) 0.0697(8) Uani 1 1 d . . . . .
H8 H 1.135065 0.675532 0.760551 0.084 Uiso 1 1 calc R U . . .
C9 C 1.1313(3) 0.70438(16) 0.66516(15) 0.0617(7) Uani 1 1 d . . . . .
H9 H 1.186479 0.748220 0.671858 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0804(3) 0.68203(14) 0.60233(14) 0.0549(6) Uani 1 1 d . . . . .
H10 H 1.102832 0.710940 0.566410 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9959(3) 0.61714(13) 0.59114(12) 0.0447(5) Uani 1 1 d . . . . .
H11 H 0.962930 0.602708 0.548204 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6488(2) 0.19273(11) 0.56649(10) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.5942(3) 0.12329(12) 0.58266(13) 0.0460(5) Uani 1 1 d . . . . .
H14 H 0.484631 0.112906 0.578515 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7028(4) 0.07009(13) 0.60477(13) 0.0544(6) Uani 1 1 d . . . . .
H15 H 0.665968 0.024041 0.615659 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8651(3) 0.08479(15) 0.61079(13) 0.0562(7) Uani 1 1 d . . . . .
H16 H 0.937747 0.048592 0.625264 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9203(3) 0.15344(16) 0.59531(13) 0.0552(6) Uani 1 1 d . . . . .
H17 H 1.030097 0.163369 0.599571 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8121(3) 0.20769(13) 0.57338(11) 0.0414(5) Uani 1 1 d . . . . .
H18 H 0.849457 0.253923 0.563361 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4047(3) 0.20706(11) 0.46314(10) 0.0349(4) Uani 1 1 d . . . . .
C20 C 0.2418(3) 0.19176(14) 0.45641(13) 0.0500(6) Uani 1 1 d . . . . .
H20 H 0.175306 0.207029 0.488605 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1776(4) 0.15323(15) 0.40098(15) 0.0635(8) Uani 1 1 d . . . . .
H21 H 0.067987 0.143071 0.396153 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2757(4) 0.13037(14) 0.35373(14) 0.0638(8) Uani 1 1 d . . . . .
H22 H 0.232091 0.105000 0.316835 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4379(4) 0.14460(15) 0.36040(14) 0.0617(7) Uani 1 1 d . . . . .
H23 H 0.503996 0.128426 0.328416 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5025(3) 0.18298(13) 0.41472(12) 0.0496(6) Uani 1 1 d . . . . .
H24 H 0.612259 0.192856 0.419040 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3557(2) 0.27338(11) 0.59201(10) 0.0326(4) Uani 1 1 d . . . . .
C26 C 0.3689(3) 0.24561(15) 0.65578(12) 0.0542(6) Uani 1 1 d . . . . .
H26 H 0.453073 0.214331 0.669218 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2552(4) 0.26487(18) 0.69965(14) 0.0721(9) Uani 1 1 d . . . . .
H27 H 0.263481 0.245736 0.742321 0.087 Uiso 1 1 calc R U . . .
C28 C 0.1325(4) 0.31111(16) 0.68121(16) 0.0646(8) Uani 1 1 d . . . . .
H28 H 0.057432 0.323364 0.711099 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1195(3) 0.33964(14) 0.61859(15) 0.0542(7) Uani 1 1 d . . . . .
H29 H 0.035684 0.371423 0.605893 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2312(3) 0.32114(12) 0.57411(12) 0.0427(5) Uani 1 1 d . . . . .
H30 H 0.222404 0.341033 0.531729 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86177(10) 0.42777(4) 0.77977(3) 0.0677(2) Uani 1 1 d . . . . .
O2 O 0.2796(4) 0.03195(15) 0.62153(14) 0.0978(8) Uani 1 1 d . . . . .
H2A H 0.246496 0.005564 0.650269 0.147 Uiso 1 1 calc R U . . .
C31 C 0.2502(5) -0.0014(2) 0.5595(2) 0.0917(11) Uani 1 1 d . . . . .
H31A H 0.244885 0.035177 0.525493 0.138 Uiso 1 1 calc R U . . .
H31B H 0.149969 -0.027413 0.558194 0.138 Uiso 1 1 calc R U . . .
H31C H 0.335816 -0.034951 0.552362 0.138 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 P1 2.2690(5) . ?
Pd1 S1 2.2484(5) . ?
Pd1 N1 2.1023(17) . ?
Pd1 N3 2.0336(16) . ?
P1 C13 1.812(2) . ?
P1 C19 1.819(2) . ?
P1 C25 1.811(2) . ?
S1 C5 1.782(2) . ?
N1 C1 1.341(3) . ?
N1 C2 1.359(3) . ?
N2 C1 1.344(2) . ?
N2 C12 1.462(3) . ?
N2 C3 1.366(3) . ?
N3 C4 1.285(3) . ?
N3 N4 1.373(2) . ?
N5 H5 0.8600 . ?
N5 C5 1.349(3) . ?
N5 C6 1.415(3) . ?
C1 C4 1.436(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
N4 C5 1.314(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9300 . ?
C13 C14 1.398(3) . ?
C13 C18 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(3) . ?
C19 C24 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(3) . ?
C25 C30 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9300 . ?
O2 H2A 0.8200 . ?
O2 C31 1.401(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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 92.442(19) . . ?
N1 Pd1 P1 104.40(5) . . ?
N1 Pd1 S1 162.73(5) . . ?
N3 Pd1 P1 175.13(5) . . ?
N3 Pd1 S1 83.14(5) . . ?
N3 Pd1 N1 80.15(7) . . ?
C13 P1 Pd1 117.53(7) . . ?
C13 P1 C19 101.75(9) . . ?
C19 P1 Pd1 113.54(7) . . ?
C25 P1 Pd1 107.56(7) . . ?
C25 P1 C13 108.10(9) . . ?
C25 P1 C19 107.89(10) . . ?
C5 S1 Pd1 96.32(7) . . ?
C1 N1 Pd1 108.16(13) . . ?
C1 N1 C2 106.29(17) . . ?
C2 N1 Pd1 145.45(15) . . ?
C1 N2 C12 126.77(19) . . ?
C1 N2 C3 107.17(18) . . ?
C3 N2 C12 126.06(19) . . ?
C4 N3 Pd1 115.84(13) . . ?
C4 N3 N4 120.22(17) . . ?
N4 N3 Pd1 123.77(12) . . ?
C5 N5 H5 115.0 . . ?
C5 N5 C6 130.06(19) . . ?
C6 N5 H5 115.0 . . ?
N1 C1 N2 110.57(18) . . ?
N1 C1 C4 120.93(18) . . ?
N2 C1 C4 128.46(19) . . ?
N1 C2 H2 125.5 . . ?
N1 C2 C3 109.0(2) . . ?
C3 C2 H2 125.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C3 C2 106.96(19) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C1 114.72(18) . . ?
N3 C4 H4 122.6 . . ?
C1 C4 H4 122.6 . . ?
C5 N4 N3 111.34(16) . . ?
N5 C5 S1 113.34(15) . . ?
N4 C5 S1 125.18(15) . . ?
N4 C5 N5 121.49(19) . . ?
C7 C6 N5 116.6(2) . . ?
C11 C6 N5 124.5(2) . . ?
C11 C6 C7 118.9(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 119.3(2) . . ?
C6 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C14 C13 P1 118.16(16) . . ?
C18 C13 P1 122.31(16) . . ?
C18 C13 C14 119.4(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.9(2) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P1 124.01(17) . . ?
C20 C19 C24 119.2(2) . . ?
C24 C19 P1 116.75(17) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P1 124.09(17) . . ?
C30 C25 P1 116.89(16) . . ?
C30 C25 C26 118.8(2) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.8(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C31 O2 H2A 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C13 C14 -177.58(15) . . . . ?
Pd1 P1 C13 C18 -1.7(2) . . . . ?
Pd1 P1 C19 C20 -111.88(19) . . . . ?
Pd1 P1 C19 C24 67.59(18) . . . . ?
Pd1 P1 C25 C26 -120.6(2) . . . . ?
Pd1 P1 C25 C30 53.34(17) . . . . ?
Pd1 S1 C5 N5 -176.17(14) . . . . ?
Pd1 S1 C5 N4 3.67(19) . . . . ?
Pd1 N1 C1 N2 -178.68(14) . . . . ?
Pd1 N1 C1 C4 -1.1(2) . . . . ?
Pd1 N1 C2 C3 176.7(2) . . . . ?
Pd1 N3 C4 C1 4.7(2) . . . . ?
Pd1 N3 N4 C5 -3.6(2) . . . . ?
P1 C13 C14 C15 175.48(19) . . . . ?
P1 C13 C18 C17 -174.89(19) . . . . ?
P1 C19 C20 C21 178.8(2) . . . . ?
P1 C19 C24 C23 -179.2(2) . . . . ?
P1 C25 C26 C27 175.4(2) . . . . ?
P1 C25 C30 C29 -175.75(18) . . . . ?
N1 C1 C4 N3 -2.4(3) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
N2 C1 C4 N3 174.8(2) . . . . ?
N3 N4 C5 S1 -0.7(3) . . . . ?
N3 N4 C5 N5 179.13(18) . . . . ?
N5 C6 C7 C8 -178.7(3) . . . . ?
N5 C6 C11 C10 178.7(2) . . . . ?
C1 N1 C2 C3 1.1(3) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C2 N1 C1 N2 -1.3(2) . . . . ?
C2 N1 C1 C4 176.3(2) . . . . ?
C12 N2 C1 N1 -179.3(2) . . . . ?
C12 N2 C1 C4 3.3(4) . . . . ?
C12 N2 C3 C2 -179.9(2) . . . . ?
C3 N2 C1 N1 1.0(2) . . . . ?
C3 N2 C1 C4 -176.4(2) . . . . ?
C4 N3 N4 C5 -178.78(19) . . . . ?
N4 N3 C4 C1 -179.76(17) . . . . ?
C5 N5 C6 C7 170.5(2) . . . . ?
C5 N5 C6 C11 -9.7(4) . . . . ?
C6 N5 C5 S1 -178.14(18) . . . . ?
C6 N5 C5 N4 2.0(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C6 C11 C10 -1.6(4) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C11 C6 C7 C8 1.6(4) . . . . ?
C13 P1 C19 C20 120.8(2) . . . . ?
C13 P1 C19 C24 -59.68(19) . . . . ?
C13 P1 C25 C26 7.2(2) . . . . ?
C13 P1 C25 C30 -178.82(16) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C19 P1 C13 C14 -52.93(19) . . . . ?
C19 P1 C13 C18 122.94(19) . . . . ?
C19 P1 C25 C26 116.5(2) . . . . ?
C19 P1 C25 C30 -69.51(18) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C25 P1 C13 C14 60.52(19) . . . . ?
C25 P1 C13 C18 -123.61(18) . . . . ?
C25 P1 C19 C20 7.2(2) . . . . ?
C25 P1 C19 C24 -173.30(17) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C25 C30 C29 -1.4(3) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?

_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_tkm_bba6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287791'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 N3 O3 P Pd S'
_chemical_formula_sum            'C36 H28 N3 O3 P Pd S'
_chemical_formula_weight         720.04
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1721(5)
_cell_length_b                   12.4372(7)
_cell_length_c                   13.8990(7)
_cell_angle_alpha                75.234(2)
_cell_angle_beta                 72.327(2)
_cell_angle_gamma                76.3060(10)
_cell_volume                     1595.66(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8280.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6357
_reflns_number_total             6913
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+1.1079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.39144(2) 0.66997(2) 0.27261(2) 0.03178(5) Uani 1 1 d . . . . .
S1 S 0.62022(5) 0.65072(5) 0.19670(5) 0.04874(14) Uani 1 1 d . . . . .
P1 P 0.38384(5) 0.83005(4) 0.32634(4) 0.03304(10) Uani 1 1 d . . . . .
O1 O 0.18781(14) 0.67530(12) 0.34725(12) 0.0448(3) Uani 1 1 d . . . . .
O2 O -0.09897(15) 0.50409(13) 0.33383(14) 0.0528(4) Uani 1 1 d . . . . .
O3 O 0.03672(18) 0.44063(17) 0.19909(15) 0.0695(5) Uani 1 1 d . . . . .
N1 N 0.39646(16) 0.53136(13) 0.21909(12) 0.0332(3) Uani 1 1 d . . . . .
N2 N 0.52632(16) 0.47612(14) 0.16911(13) 0.0381(4) Uani 1 1 d . . . . .
N3 N 0.76408(18) 0.47861(16) 0.11061(15) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.10845(19) 0.61337(15) 0.33960(15) 0.0349(4) Uani 1 1 d . . . . .
C2 C -0.0355(2) 0.63482(16) 0.40355(16) 0.0380(4) Uani 1 1 d . . . . .
C3 C -0.0780(2) 0.7105(2) 0.47065(18) 0.0494(5) Uani 1 1 d . . . . .
H3A H -0.015208 0.752937 0.472548 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2122(2) 0.7230(2) 0.53408(19) 0.0561(6) Uani 1 1 d . . . . .
H4 H -0.239865 0.774364 0.577743 0.067 Uiso 1 1 calc R U . . .
C5 C -0.3058(2) 0.6586(2) 0.53260(19) 0.0540(6) Uani 1 1 d . . . . .
H5 H -0.395128 0.665209 0.577103 0.065 Uiso 1 1 calc R U . . .
C6 C -0.2673(2) 0.58552(18) 0.46599(19) 0.0513(6) Uani 1 1 d . . . . .
H6 H -0.330652 0.543647 0.463973 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1324(2) 0.57470(16) 0.40149(17) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.0321(2) 0.48800(18) 0.26569(18) 0.0455(5) Uani 1 1 d . . . . .
C9 C 0.1461(2) 0.52981(16) 0.28024(15) 0.0355(4) Uani 1 1 d . . . . .
C10 C 0.2888(2) 0.48499(16) 0.22755(15) 0.0356(4) Uani 1 1 d . . . . .
C11 C 0.3181(2) 0.37779(19) 0.18679(19) 0.0518(6) Uani 1 1 d . . . . .
H11A H 0.326837 0.396397 0.113969 0.078 Uiso 1 1 calc R U . . .
H11B H 0.242431 0.336534 0.220669 0.078 Uiso 1 1 calc R U . . .
H11C H 0.403746 0.332322 0.199813 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6303(2) 0.52500(16) 0.15756(15) 0.0372(4) Uani 1 1 d . . . . .
C13 C 0.8089(2) 0.39466(16) 0.05105(14) 0.0366(4) Uani 1 1 d . . . . .
C14 C 0.7199(2) 0.35773(17) 0.01269(15) 0.0420(4) Uani 1 1 d . . . . .
H14 H 0.624305 0.385847 0.028890 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7749(3) 0.27860(18) -0.04994(16) 0.0479(5) Uani 1 1 d . . . . .
H15 H 0.715122 0.254285 -0.075757 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9151(3) 0.2353(2) -0.07479(18) 0.0552(6) Uani 1 1 d . . . . .
H16 H 0.950019 0.181914 -0.116641 0.066 Uiso 1 1 calc R U . . .
C17 C 1.0044(3) 0.2720(2) -0.03677(19) 0.0558(6) Uani 1 1 d . . . . .
H17 H 1.099834 0.243559 -0.053588 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9519(2) 0.35096(18) 0.02615(17) 0.0462(5) Uani 1 1 d . . . . .
H18 H 1.012155 0.374875 0.051854 0.055 Uiso 1 1 calc R U . . .
C19 C 0.36432(19) 0.80868(15) 0.46366(15) 0.0343(4) Uani 1 1 d . . . . .
C20 C 0.4007(2) 0.88240(18) 0.50738(17) 0.0474(5) Uani 1 1 d . . . . .
H20 H 0.437244 0.945350 0.465416 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3832(2) 0.86333(19) 0.61237(17) 0.0504(5) Uani 1 1 d . . . . .
H21 H 0.407955 0.913414 0.640639 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3293(2) 0.77046(19) 0.67547(17) 0.0453(5) Uani 1 1 d . . . . .
H22 H 0.319213 0.756923 0.746079 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2902(2) 0.69776(18) 0.63346(17) 0.0481(5) Uani 1 1 d . . . . .
H23 H 0.252029 0.635808 0.676067 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3075(2) 0.71620(16) 0.52892(16) 0.0415(4) Uani 1 1 d . . . . .
H24 H 0.280910 0.666448 0.501393 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5315(2) 0.90469(16) 0.26403(15) 0.0366(4) Uani 1 1 d . . . . .
C26 C 0.5217(3) 1.0019(2) 0.1895(2) 0.0620(7) Uani 1 1 d . . . . .
H26 H 0.436735 1.033363 0.173191 0.074 Uiso 1 1 calc R U . . .
C27 C 0.6387(3) 1.0524(3) 0.1390(2) 0.0788(9) Uani 1 1 d . . . . .
H27 H 0.631865 1.117323 0.088411 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7636(3) 1.0077(3) 0.1629(2) 0.0654(7) Uani 1 1 d . . . . .
H28 H 0.841864 1.041380 0.127815 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7736(2) 0.9134(2) 0.2383(2) 0.0551(6) Uani 1 1 d . . . . .
H29 H 0.858041 0.884522 0.256030 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6586(2) 0.86067(18) 0.28865(17) 0.0438(5) Uani 1 1 d . . . . .
H30 H 0.666676 0.795670 0.338996 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2350(2) 0.93515(16) 0.29884(16) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.2113(2) 0.9518(2) 0.2024(2) 0.0540(6) Uani 1 1 d . . . . .
H32 H 0.262180 0.902685 0.158260 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1129(3) 1.0404(2) 0.1716(2) 0.0665(7) Uani 1 1 d . . . . .
H33 H 0.099082 1.051956 0.106285 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0353(3) 1.1118(3) 0.2370(3) 0.0739(8) Uani 1 1 d . . . . .
H34 H -0.029780 1.172466 0.215601 0.089 Uiso 1 1 calc R U . . .
C35 C 0.0536(3) 1.0937(3) 0.3334(3) 0.0817(9) Uani 1 1 d . . . . .
H35 H -0.001629 1.140712 0.378311 0.098 Uiso 1 1 calc R U . . .
C36 C 0.1538(3) 1.0058(2) 0.3654(2) 0.0604(6) Uani 1 1 d . . . . .
H36 H 0.166211 0.994566 0.431060 0.073 Uiso 1 1 calc R U . . .
H3 H 0.823(3) 0.498(2) 0.1240(19) 0.055(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.2272(5) . ?
Pd1 P1 2.2754(5) . ?
Pd1 O1 2.0091(13) . ?
Pd1 N1 2.0290(14) . ?
S1 C12 1.7537(19) . ?
P1 C19 1.814(2) . ?
P1 C25 1.8245(19) . ?
P1 C31 1.819(2) . ?
O1 C1 1.283(2) . ?
O2 C7 1.363(3) . ?
O2 C8 1.385(3) . ?
O3 C8 1.202(3) . ?
N1 N2 1.399(2) . ?
N1 C10 1.316(2) . ?
N2 C12 1.290(2) . ?
N3 C12 1.376(3) . ?
N3 C13 1.403(2) . ?
N3 H3 0.78(3) . ?
C1 C2 1.467(3) . ?
C1 C9 1.402(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.381(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(3) . ?
C8 C9 1.461(3) . ?
C9 C10 1.460(3) . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.389(3) . ?
C13 C18 1.396(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(3) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(3) . ?
C31 C36 1.385(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 P1 94.208(18) . . ?
O1 Pd1 S1 175.63(5) . . ?
O1 Pd1 P1 88.31(4) . . ?
O1 Pd1 N1 91.83(6) . . ?
N1 Pd1 S1 85.80(4) . . ?
N1 Pd1 P1 177.57(5) . . ?
C12 S1 Pd1 95.23(7) . . ?
C19 P1 Pd1 113.58(6) . . ?
C19 P1 C25 105.84(9) . . ?
C19 P1 C31 106.47(9) . . ?
C25 P1 Pd1 116.84(6) . . ?
C31 P1 Pd1 110.02(7) . . ?
C31 P1 C25 103.13(9) . . ?
C1 O1 Pd1 125.14(12) . . ?
C7 O2 C8 122.28(15) . . ?
N2 N1 Pd1 118.35(11) . . ?
C10 N1 Pd1 126.74(13) . . ?
C10 N1 N2 114.90(15) . . ?
C12 N2 N1 114.28(15) . . ?
C12 N3 C13 129.47(17) . . ?
C12 N3 H3 114.2(19) . . ?
C13 N3 H3 116.0(19) . . ?
O1 C1 C2 113.36(16) . . ?
O1 C1 C9 127.25(17) . . ?
C9 C1 C2 119.37(16) . . ?
C3 C2 C1 122.63(18) . . ?
C7 C2 C1 119.28(18) . . ?
C7 C2 C3 118.02(19) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
O2 C7 C2 120.55(18) . . ?
O2 C7 C6 117.72(18) . . ?
C2 C7 C6 121.7(2) . . ?
O2 C8 C9 118.71(18) . . ?
O3 C8 O2 113.71(18) . . ?
O3 C8 C9 127.6(2) . . ?
C1 C9 C8 117.04(17) . . ?
C1 C9 C10 125.68(16) . . ?
C10 C9 C8 117.20(17) . . ?
N1 C10 C9 122.11(16) . . ?
N1 C10 C11 117.64(17) . . ?
C9 C10 C11 120.13(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 S1 126.05(15) . . ?
N2 C12 N3 120.15(17) . . ?
N3 C12 S1 113.80(14) . . ?
C14 C13 N3 123.49(18) . . ?
C14 C13 C18 119.36(18) . . ?
C18 C13 N3 117.07(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 122.66(15) . . ?
C20 C19 C24 118.18(18) . . ?
C24 C19 P1 119.14(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.76(19) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.28(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.38(19) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.75(18) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P1 121.52(16) . . ?
C30 C25 P1 119.45(15) . . ?
C30 C25 C26 118.97(19) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P1 117.75(16) . . ?
C36 C31 P1 122.91(18) . . ?
C36 C31 C32 119.0(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.5(3) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?

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 S1 C12 N2 4.14(19) . . . . ?
Pd1 S1 C12 N3 -175.99(15) . . . . ?
Pd1 P1 C19 C20 159.19(16) . . . . ?
Pd1 P1 C19 C24 -22.40(17) . . . . ?
Pd1 P1 C25 C26 102.91(19) . . . . ?
Pd1 P1 C25 C30 -74.36(17) . . . . ?
Pd1 P1 C31 C32 -45.05(18) . . . . ?
Pd1 P1 C31 C36 141.35(18) . . . . ?
Pd1 O1 C1 C2 179.57(12) . . . . ?
Pd1 O1 C1 C9 0.9(3) . . . . ?
Pd1 N1 N2 C12 -3.7(2) . . . . ?
Pd1 N1 C10 C9 -0.7(3) . . . . ?
Pd1 N1 C10 C11 -176.73(15) . . . . ?
P1 C19 C20 C21 179.55(18) . . . . ?
P1 C19 C24 C23 -179.56(17) . . . . ?
P1 C25 C26 C27 -175.9(2) . . . . ?
P1 C25 C30 C29 176.86(17) . . . . ?
P1 C31 C32 C33 -170.9(2) . . . . ?
P1 C31 C36 C35 171.6(2) . . . . ?
O1 C1 C2 C3 -3.8(3) . . . . ?
O1 C1 C2 C7 179.19(18) . . . . ?
O1 C1 C9 C8 -166.8(2) . . . . ?
O1 C1 C9 C10 10.0(3) . . . . ?
O2 C8 C9 C1 -19.9(3) . . . . ?
O2 C8 C9 C10 163.06(18) . . . . ?
O3 C8 C9 C1 159.2(2) . . . . ?
O3 C8 C9 C10 -17.9(3) . . . . ?
N1 N2 C12 S1 -0.9(3) . . . . ?
N1 N2 C12 N3 179.25(17) . . . . ?
N2 N1 C10 C9 178.17(17) . . . . ?
N2 N1 C10 C11 2.2(3) . . . . ?
N3 C13 C14 C15 176.6(2) . . . . ?
N3 C13 C18 C17 -176.7(2) . . . . ?
C1 C2 C3 C4 -175.9(2) . . . . ?
C1 C2 C7 O2 -6.2(3) . . . . ?
C1 C2 C7 C6 175.20(19) . . . . ?
C1 C9 C10 N1 -9.9(3) . . . . ?
C1 C9 C10 C11 166.0(2) . . . . ?
C2 C1 C9 C8 14.7(3) . . . . ?
C2 C1 C9 C10 -168.54(18) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C2 C7 O2 176.61(19) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 C6 C7 O2 -177.9(2) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C7 O2 C8 O3 -166.8(2) . . . . ?
C7 O2 C8 C9 12.4(3) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C8 O2 C7 C2 0.8(3) . . . . ?
C8 O2 C7 C6 179.5(2) . . . . ?
C8 C9 C10 N1 166.87(19) . . . . ?
C8 C9 C10 C11 -17.2(3) . . . . ?
C9 C1 C2 C3 175.0(2) . . . . ?
C9 C1 C2 C7 -2.0(3) . . . . ?
C10 N1 N2 C12 177.29(17) . . . . ?
C12 N3 C13 C14 12.8(3) . . . . ?
C12 N3 C13 C18 -170.2(2) . . . . ?
C13 N3 C12 S1 -164.87(18) . . . . ?
C13 N3 C12 N2 15.0(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C19 P1 C25 C26 -129.53(19) . . . . ?
C19 P1 C25 C30 53.20(18) . . . . ?
C19 P1 C31 C32 -168.54(16) . . . . ?
C19 P1 C31 C36 17.9(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?
C25 P1 C19 C20 29.7(2) . . . . ?
C25 P1 C19 C24 -151.89(16) . . . . ?
C25 P1 C31 C32 80.29(18) . . . . ?
C25 P1 C31 C36 -93.3(2) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C30 C25 C26 C27 1.4(4) . . . . ?
C31 P1 C19 C20 -79.57(19) . . . . ?
C31 P1 C19 C24 98.84(16) . . . . ?
C31 P1 C25 C26 -17.9(2) . . . . ?
C31 P1 C25 C30 164.84(16) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C32 C31 C36 C35 -1.9(4) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C36 2.3(5) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C36 C31 C32 C33 3.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
