# 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 2021

####################################################################### 
# 
# 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_18fm_co2_100k_0m
_database_code_depnum_ccdc_archive 'CCDC 2039260'
loop_
_audit_author_name
_audit_author_address
'Collins Obuah'
;University of Ghana 
Ghana
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H19 Cl N3 O2 Pd0.5 S'
_chemical_formula_sum            'C14 H19 Cl N3 O2 Pd0.50 S'
_chemical_formula_weight         382.03
_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/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                   11.6678(17)
_cell_length_b                   8.0747(12)
_cell_length_c                   17.753(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.372(4)
_cell_angle_gamma                90
_cell_volume                     1669.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7183
_cell_measurement_theta_min      2.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.5
_exptl_transmission_factor_min   0.1
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω and 0.4 ° φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2746
_reflns_number_total             4140
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.035
_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)+(0.0596P)²+0.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1276
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C8(H8), C7(H7), C10(H10)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.5000 0.5000 0.5000 0.02310(14) Uani 1 2 d S T P . .
S1 S 0.78327(8) 0.10005(13) 0.31069(6) 0.0255(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42715(9) 0.65802(14) 0.40120(6) 0.0346(3) Uani 1 1 d . . . . .
O2 O 0.7612(2) -0.0742(4) 0.30872(15) 0.0314(7) Uani 1 1 d . . . . .
O1 O 0.8831(2) 0.1633(4) 0.35110(15) 0.0328(7) Uani 1 1 d . . . . .
N2 N 0.4920(3) 0.2225(4) 0.38957(17) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.5600(3) 0.3364(4) 0.42724(18) 0.0255(8) Uani 1 1 d . . . . .
N3 N 0.7869(3) 0.1597(5) 0.22481(19) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.739(4) 0.121(6) 0.197(2) 0.034 Uiso 1 1 d R . . . .
C4 C 0.5530(3) 0.1308(5) 0.3426(2) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.6661(3) 0.3179(5) 0.4047(2) 0.0267(9) Uani 1 1 d . . . . .
C00A C 0.3740(3) 0.2056(5) 0.4064(2) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.3469(3) 0.1423(5) 0.4753(2) 0.0296(10) Uani 1 1 d . . . . .
H6 H 0.4058 0.1072 0.5111 0.036 Uiso 1 1 calc R . . . .
C13 C 0.9647(6) 0.2263(9) 0.1138(4) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.9066 0.2531 0.0735 0.128 Uiso 1 1 calc GR . . . .
H13B H 0.9599 0.1084 0.1263 0.128 Uiso 1 1 calc GR . . . .
H13C H 1.0412 0.2511 0.0967 0.128 Uiso 1 1 calc GR . . . .
C9 C 0.1762(3) 0.2408(6) 0.3701(2) 0.0319(10) Uani 1 1 d . . . . .
H9 H 0.1174 0.2740 0.3339 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9445(4) 0.3254(7) 0.1806(4) 0.0691(19) Uani 1 1 d . . . . .
H12A H 0.9663 0.4413 0.1703 0.083 Uiso 1 1 calc R . . . .
H12B H 0.9964 0.2850 0.2228 0.083 Uiso 1 1 calc R . . . .
C1 C 0.7599(4) 0.4289(6) 0.4353(3) 0.0426(13) Uani 1 1 d . . . . .
H1A H 0.7667 0.5242 0.4017 0.064 Uiso 1 1 calc GR . . . .
H1B H 0.8326 0.3677 0.4387 0.064 Uiso 1 1 calc GR . . . .
H1C H 0.7422 0.4676 0.4856 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.8268(4) 0.3253(5) 0.2058(3) 0.0373(11) Uani 1 1 d . . . . .
H11A H 0.8234 0.3978 0.2506 0.045 Uiso 1 1 calc R . . . .
H11B H 0.7745 0.3721 0.1653 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6657(3) 0.1887(5) 0.3521(2) 0.0218(8) Uani 1 1 d . . . . .
C8 C 0.1473(3) 0.1796(6) 0.4394(2) 0.0333(10) Uani 1 1 d . . . . .
H8 H 0.0689 0.1713 0.4507 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2323(4) 0.1308(6) 0.4917(2) 0.0332(10) Uani 1 1 d . . . . .
H7 H 0.2124 0.0890 0.5392 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2896(3) 0.2537(5) 0.3534(2) 0.0262(9) Uani 1 1 d . . . . .
H10 H 0.3094 0.2952 0.3058 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5013(4) -0.0008(5) 0.2936(2) 0.0297(9) Uani 1 1 d . . . . .
H5A H 0.4213 -0.0179 0.3058 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.5443 -0.1040 0.3020 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.5039 0.0323 0.2406 0.045 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 Cl1 2.2917(10) . ?
Pd1 Cl1 2.2917(10) 3_666 ?
Pd1 N1 2.003(3) . ?
Pd1 N1 2.003(3) 3_666 ?
S1 O2 1.430(3) . ?
S1 O1 1.426(3) . ?
S1 N3 1.602(4) . ?
S1 C3 1.747(4) . ?
N2 N1 1.363(4) . ?
N2 C4 1.350(5) . ?
N2 C00A 1.432(5) . ?
N1 C2 1.332(5) . ?
N3 H3 0.79(4) . ?
N3 C11 1.462(5) . ?
C4 C3 1.396(5) . ?
C4 C5 1.479(5) . ?
C2 C1 1.492(6) . ?
C2 C3 1.401(5) . ?
C00A C6 1.380(5) . ?
C00A C10 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.462(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C9 C10 1.377(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.468(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.376(6) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl1 180.0 . 3_666 ?
N1 Pd1 Cl1 89.91(10) . 3_666 ?
N1 Pd1 Cl1 90.09(10) . . ?
N1 Pd1 Cl1 89.91(10) 3_666 . ?
N1 Pd1 Cl1 90.09(10) 3_666 3_666 ?
N1 Pd1 N1 180.00(14) . 3_666 ?
O2 S1 N3 106.69(18) . . ?
O2 S1 C3 105.58(18) . . ?
O1 S1 O2 120.32(18) . . ?
O1 S1 N3 107.73(19) . . ?
O1 S1 C3 106.27(17) . . ?
N3 S1 C3 110.04(19) . . ?
N1 N2 C00A 120.1(3) . . ?
C4 N2 N1 111.1(3) . . ?
C4 N2 C00A 128.7(3) . . ?
N2 N1 Pd1 123.1(2) . . ?
C2 N1 Pd1 129.3(3) . . ?
C2 N1 N2 107.6(3) . . ?
S1 N3 H3 115(3) . . ?
C11 N3 S1 121.4(3) . . ?
C11 N3 H3 116(3) . . ?
N2 C4 C3 105.6(3) . . ?
N2 C4 C5 123.0(3) . . ?
C3 C4 C5 131.4(4) . . ?
N1 C2 C1 119.9(4) . . ?
N1 C2 C3 108.5(3) . . ?
C3 C2 C1 131.6(4) . . ?
C6 C00A N2 119.6(3) . . ?
C10 C00A N2 119.2(3) . . ?
C10 C00A C6 121.2(4) . . ?
C00A C6 H6 120.5 . . ?
C00A C6 C7 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C13 C12 C11 116.4(5) . . ?
H12A C12 H12B 107.3 . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C11 C12 112.7(4) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C4 C3 S1 124.7(3) . . ?
C4 C3 C2 107.2(3) . . ?
C2 C3 S1 127.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C00A C10 H10 120.4 . . ?
C9 C10 C00A 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
