# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20191122wangyujie-wyj1321
_database_code_depnum_ccdc_archive 'CCDC 1978349'
loop_
_audit_author_name
_audit_author_address
'Yu-Jie Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 Cl2 N O2 Pd S, C H Cl3'
_chemical_formula_sum            'C17 H20 Cl5 N O2 Pd S'
_chemical_formula_weight         586.05
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.65140(10)
_cell_length_b                   16.4017(2)
_cell_length_c                   8.71580(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.259(2)
_cell_angle_gamma                90
_cell_volume                     1118.50(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7009
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.6950
_cell_measurement_theta_min      5.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7670
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.597
_diffrn_reflns_theta_min         5.394
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -57.00   1.00    1.00    --  -40.81 125.00 120.00   33
  2  ω   -111.00 -16.00   1.00    1.00    --  -40.81 -57.00 -90.00   95
  3  ω    -64.00  32.00   1.00    1.00    --  -40.81  38.00-150.00   96
  4  ω    -63.00  27.00   1.00    1.00    --  -40.81  57.00  60.00   90
  5  ω     87.00 138.00   1.00    1.00    --  107.77  61.00   0.00   51
  6  ω     75.00 115.00   1.00    1.00    --  107.77-125.00-150.00   40
  7  ω     73.00 103.00   1.00    1.00    --  107.77 -95.00-120.00   30
  8  ω    102.00 166.00   1.00    1.00    --  107.77  45.00-150.00   64
  9  ω     36.00 124.00   1.00    1.00    --  107.77 -61.00 -90.00   88
 10  ω     38.00 132.00   1.00    1.00    --  107.77 -45.00  30.00   94
 11  ω     83.00 156.00   1.00    1.00    --  107.77  77.00-120.00   73
 12  ω     57.00 169.00   1.00    1.00    --  107.77  15.00   0.00  112
 13  ω     36.00 130.00   1.00    1.00    --  107.77 -61.00 150.00   94
 14  ω     77.00 117.00   1.00    1.00    --  107.77-125.00  30.00   40
 15  ω     58.00  83.00   1.00    1.00    --  107.77-125.00-180.00   25
 16  ω     29.00 109.00   1.00    1.00    --  107.77 -95.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1808997000
_diffrn_orient_matrix_UB_12      -0.0124124000
_diffrn_orient_matrix_UB_13      -0.0108792000
_diffrn_orient_matrix_UB_21      0.0751096000
_diffrn_orient_matrix_UB_22      -0.0053685000
_diffrn_orient_matrix_UB_23      0.1949288000
_diffrn_orient_matrix_UB_31      -0.0197818000
_diffrn_orient_matrix_UB_32      0.0929329000
_diffrn_orient_matrix_UB_33      0.0098644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_full    0.597
_reflns_Friedel_fraction_max     0.566
_reflns_number_gt                3596
_reflns_number_total             3604
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(6)
_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     248
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.065
_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)+(0.0336P)²+0.0649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00B,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00J(H00J), C00L(H00L), C00P(H00P),
 C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00N(H00G,H00H,H00I), C00O(H00K,H00M,H00N), C00R(H00O,H00R,H00S)
2.e Idealised tetrahedral OH refined as rotating group:
 O00A(H00A)
;
_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
Pd01 Pd 0.35250(3) 0.39911(2) 0.25361(3) 0.01085(7) Uani 1 1 d . . . . .
S02 S 0.40511(10) 0.51569(5) 0.39781(10) 0.01236(16) Uani 1 1 d . . . . .
Cl03 Cl 0.31098(12) 0.28515(6) 0.08196(11) 0.0230(2) Uani 1 1 d . . . . .
Cl04 Cl 0.07611(11) 0.43642(6) 0.09469(12) 0.0245(2) Uani 1 1 d . . . . .
Cl05 Cl 0.06652(16) 0.64420(8) -0.03603(15) 0.0371(3) Uani 1 1 d . . . . .
Cl06 Cl -0.07869(17) 0.71946(11) -0.36620(15) 0.0485(3) Uani 1 1 d . . . . .
Cl07 Cl 0.26132(16) 0.76338(9) -0.12238(18) 0.0431(3) Uani 1 1 d . . . . .
O008 O 0.2721(4) 0.57779(18) 0.3547(4) 0.0217(6) Uani 1 1 d . . . . .
N009 N 0.6019(4) 0.3645(2) 0.4096(4) 0.0137(6) Uani 1 1 d . . . . .
O00A O 0.5035(4) 0.23831(19) 0.4465(4) 0.0278(7) Uani 1 1 d . . . . .
H00A H 0.4300 0.2479 0.3508 0.042 Uiso 1 1 calc R U . . .
C00B C 0.7102(5) 0.4990(2) 0.3687(4) 0.0168(7) Uani 1 1 d . . . . .
C00C C 0.8955(4) 0.3995(4) 0.5800(5) 0.0246(7) Uani 1 1 d . . . . .
H00C H 0.9849 0.4365 0.6091 0.029 Uiso 1 1 calc R U . . .
C00D C 0.8191(6) 0.6065(3) 0.2508(5) 0.0284(10) Uani 1 1 d . . . . .
H00D H 0.9032 0.6260 0.2206 0.034 Uiso 1 1 calc R U . . .
C00E C 0.7361(4) 0.4178(2) 0.4521(4) 0.0144(8) Uani 1 1 d . . . . .
C00F C 0.8355(5) 0.5290(3) 0.3213(5) 0.0229(9) Uani 1 1 d . . . . .
H00F H 0.9298 0.4970 0.3370 0.027 Uiso 1 1 calc R U . . .
C00G C 0.4254(5) 0.4781(3) 0.7276(5) 0.0209(8) Uani 1 1 d . . . . .
C00H C 0.6301(5) 0.2922(2) 0.4867(5) 0.0171(7) Uani 1 1 d . . . . .
C00I C 0.5215(4) 0.5099(3) 0.6259(4) 0.0159(7) Uani 1 1 d . . . . .
H00B H 0.6202 0.4752 0.6515 0.019 Uiso 1 1 calc R U . . .
H00E H 0.5639 0.5641 0.6673 0.019 Uiso 1 1 calc R U . . .
C00J C 0.7894(5) 0.2702(3) 0.6173(5) 0.0247(8) Uani 1 1 d . . . . .
H00J H 0.8047 0.2196 0.6698 0.030 Uiso 1 1 calc R U . . .
C00K C 0.5713(5) 0.5499(3) 0.3436(4) 0.0164(7) Uani 1 1 d . . . . .
C00L C 0.9209(5) 0.3250(3) 0.6650(6) 0.0273(9) Uani 1 1 d . . . . .
H00L H 1.0263 0.3127 0.7532 0.033 Uiso 1 1 calc R U . . .
C00M C 0.0547(6) 0.7342(3) -0.1492(5) 0.0266(9) Uani 1 1 d . . . . .
H00T H 0.0066 0.7776 -0.1054 0.032 Uiso 1 1 calc R U . . .
C00N C 0.5629(7) 0.4707(5) 0.9103(6) 0.0454(14) Uani 1 1 d . . . . .
H00G H 0.6493 0.4330 0.9139 0.068 Uiso 1 1 calc R U . . .
H00H H 0.5118 0.4513 0.9819 0.068 Uiso 1 1 calc R U . . .
H00I H 0.6137 0.5231 0.9495 0.068 Uiso 1 1 calc R U . . .
C00O C 0.3475(6) 0.3946(4) 0.6653(6) 0.0324(9) Uani 1 1 d . . . . .
H00K H 0.2623 0.3988 0.5504 0.049 Uiso 1 1 calc R U . . .
H00M H 0.2956 0.3748 0.7360 0.049 Uiso 1 1 calc R U . . .
H00N H 0.4353 0.3574 0.6704 0.049 Uiso 1 1 calc R U . . .
C00P C 0.6776(6) 0.6551(3) 0.2249(5) 0.0286(9) Uani 1 1 d . . . . .
H00P H 0.6668 0.7064 0.1756 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.5534(6) 0.6270(3) 0.2725(5) 0.0215(8) Uani 1 1 d . . . . .
H00Q H 0.4596 0.6593 0.2570 0.026 Uiso 1 1 calc R U . . .
C00R C 0.2892(6) 0.5385(3) 0.7224(7) 0.0347(11) Uani 1 1 d . . . . .
H00O H 0.3414 0.5903 0.7653 0.052 Uiso 1 1 calc R U . . .
H00R H 0.2354 0.5184 0.7912 0.052 Uiso 1 1 calc R U . . .
H00S H 0.2049 0.5447 0.6075 0.052 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
Pd01 S02 2.2259(9) . ?
Pd01 Cl03 2.3243(9) . ?
Pd01 Cl04 2.2768(9) . ?
Pd01 N009 2.079(3) . ?
S02 O008 1.461(3) . ?
S02 C00I 1.807(4) . ?
S02 C00K 1.785(4) . ?
Cl05 C00M 1.753(5) . ?
Cl06 C00M 1.762(5) . ?
Cl07 C00M 1.767(5) . ?
N009 C00E 1.373(5) . ?
N009 C00H 1.333(5) . ?
O00A H00A 0.8200 . ?
O00A C00H 1.333(5) . ?
C00B C00E 1.488(5) . ?
C00B C00F 1.403(5) . ?
C00B C00K 1.402(6) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.387(5) . ?
C00C C00L 1.397(7) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.392(7) . ?
C00D C00P 1.396(7) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.542(5) . ?
C00G C00N 1.532(6) . ?
C00G C00O 1.521(7) . ?
C00G C00R 1.525(6) . ?
C00H C00J 1.409(5) . ?
C00I H00B 0.9700 . ?
C00I H00E 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.368(6) . ?
C00K C00Q 1.387(6) . ?
C00L H00L 0.9300 . ?
C00M H00T 0.9800 . ?
C00N H00G 0.9600 . ?
C00N H00H 0.9600 . ?
C00N H00I 0.9600 . ?
C00O H00K 0.9600 . ?
C00O H00M 0.9600 . ?
C00O H00N 0.9600 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.386(6) . ?
C00Q H00Q 0.9300 . ?
C00R H00O 0.9600 . ?
C00R H00R 0.9600 . ?
C00R H00S 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
S02 Pd01 Cl03 172.95(4) . . ?
S02 Pd01 Cl04 91.22(3) . . ?
Cl04 Pd01 Cl03 89.47(4) . . ?
N009 Pd01 S02 87.72(9) . . ?
N009 Pd01 Cl03 91.92(9) . . ?
N009 Pd01 Cl04 177.00(9) . . ?
O008 S02 Pd01 120.32(12) . . ?
O008 S02 C00I 109.12(17) . . ?
O008 S02 C00K 110.35(19) . . ?
C00I S02 Pd01 117.38(14) . . ?
C00K S02 Pd01 96.58(13) . . ?
C00K S02 C00I 100.02(17) . . ?
C00E N009 Pd01 121.7(3) . . ?
C00H N009 Pd01 119.2(2) . . ?
C00H N009 C00E 118.6(3) . . ?
C00H O00A H00A 109.5 . . ?
C00F C00B C00E 118.9(4) . . ?
C00K C00B C00E 123.4(3) . . ?
C00K C00B C00F 117.6(4) . . ?
C00E C00C H00C 120.2 . . ?
C00E C00C C00L 119.6(4) . . ?
C00L C00C H00C 120.2 . . ?
C00F C00D H00D 119.7 . . ?
C00F C00D C00P 120.7(4) . . ?
C00P C00D H00D 119.7 . . ?
N009 C00E C00B 120.3(3) . . ?
N009 C00E C00C 121.0(4) . . ?
C00C C00E C00B 118.5(4) . . ?
C00B C00F H00F 119.9 . . ?
C00D C00F C00B 120.3(4) . . ?
C00D C00F H00F 119.9 . . ?
C00N C00G C00I 104.7(3) . . ?
C00O C00G C00I 111.4(3) . . ?
C00O C00G C00N 109.2(4) . . ?
C00O C00G C00R 110.8(4) . . ?
C00R C00G C00I 111.2(4) . . ?
C00R C00G C00N 109.2(4) . . ?
N009 C00H C00J 122.7(4) . . ?
O00A C00H N009 120.2(3) . . ?
O00A C00H C00J 117.0(4) . . ?
S02 C00I H00B 107.9 . . ?
S02 C00I H00E 107.9 . . ?
C00G C00I S02 117.8(3) . . ?
C00G C00I H00B 107.9 . . ?
C00G C00I H00E 107.9 . . ?
H00B C00I H00E 107.2 . . ?
C00H C00J H00J 120.7 . . ?
C00L C00J C00H 118.5(4) . . ?
C00L C00J H00J 120.7 . . ?
C00B C00K S02 120.4(3) . . ?
C00Q C00K S02 117.1(3) . . ?
C00Q C00K C00B 122.5(4) . . ?
C00C C00L H00L 120.3 . . ?
C00J C00L C00C 119.4(4) . . ?
C00J C00L H00L 120.3 . . ?
Cl05 C00M Cl06 110.1(3) . . ?
Cl05 C00M Cl07 109.9(2) . . ?
Cl05 C00M H00T 109.0 . . ?
Cl06 C00M Cl07 110.0(2) . . ?
Cl06 C00M H00T 109.0 . . ?
Cl07 C00M H00T 109.0 . . ?
C00G C00N H00G 109.5 . . ?
C00G C00N H00H 109.5 . . ?
C00G C00N H00I 109.5 . . ?
H00G C00N H00H 109.5 . . ?
H00G C00N H00I 109.5 . . ?
H00H C00N H00I 109.5 . . ?
C00G C00O H00K 109.5 . . ?
C00G C00O H00M 109.5 . . ?
C00G C00O H00N 109.5 . . ?
H00K C00O H00M 109.5 . . ?
H00K C00O H00N 109.5 . . ?
H00M C00O H00N 109.5 . . ?
C00D C00P H00P 120.0 . . ?
C00Q C00P C00D 120.0(4) . . ?
C00Q C00P H00P 120.0 . . ?
C00K C00Q H00Q 120.5 . . ?
C00P C00Q C00K 119.0(4) . . ?
C00P C00Q H00Q 120.5 . . ?
C00G C00R H00O 109.5 . . ?
C00G C00R H00R 109.5 . . ?
C00G C00R H00S 109.5 . . ?
H00O C00R H00R 109.5 . . ?
H00O C00R H00S 109.5 . . ?
H00R C00R H00S 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
Pd01 S02 C00I C00G -74.4(3) . . . . ?
Pd01 S02 C00K C00B -52.1(3) . . . . ?
Pd01 S02 C00K C00Q 126.1(3) . . . . ?
Pd01 N009 C00E C00B -8.3(4) . . . . ?
Pd01 N009 C00E C00C 167.8(3) . . . . ?
Pd01 N009 C00H O00A 9.1(5) . . . . ?
Pd01 N009 C00H C00J -168.1(3) . . . . ?
S02 C00K C00Q C00P -178.5(3) . . . . ?
O008 S02 C00I C00G 67.0(3) . . . . ?
O008 S02 C00K C00B -177.9(3) . . . . ?
O008 S02 C00K C00Q 0.3(4) . . . . ?
N009 C00H C00J C00L -1.0(6) . . . . ?
O00A C00H C00J C00L -178.2(4) . . . . ?
C00B C00K C00Q C00P -0.3(6) . . . . ?
C00D C00P C00Q C00K -0.8(6) . . . . ?
C00E N009 C00H O00A -178.8(3) . . . . ?
C00E N009 C00H C00J 4.0(5) . . . . ?
C00E C00B C00F C00D -176.8(3) . . . . ?
C00E C00B C00K S02 -4.8(5) . . . . ?
C00E C00B C00K C00Q 177.0(3) . . . . ?
C00E C00C C00L C00J 1.9(7) . . . . ?
C00F C00B C00E N009 -139.1(4) . . . . ?
C00F C00B C00E C00C 44.8(5) . . . . ?
C00F C00B C00K S02 179.1(3) . . . . ?
C00F C00B C00K C00Q 0.9(5) . . . . ?
C00F C00D C00P C00Q 1.2(7) . . . . ?
C00H N009 C00E C00B 179.8(3) . . . . ?
C00H N009 C00E C00C -4.1(5) . . . . ?
C00H C00J C00L C00C -2.0(7) . . . . ?
C00I S02 C00K C00B 67.2(3) . . . . ?
C00I S02 C00K C00Q -114.5(3) . . . . ?
C00K S02 C00I C00G -177.3(3) . . . . ?
C00K C00B C00E N009 44.9(5) . . . . ?
C00K C00B C00E C00C -131.3(4) . . . . ?
C00K C00B C00F C00D -0.5(5) . . . . ?
C00L C00C C00E N009 1.2(6) . . . . ?
C00L C00C C00E C00B 177.3(4) . . . . ?
C00N C00G C00I S02 173.1(4) . . . . ?
C00O C00G C00I S02 55.2(5) . . . . ?
C00P C00D C00F C00B -0.6(6) . . . . ?
C00R C00G C00I S02 -68.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_20200116wangyujie
_database_code_depnum_ccdc_archive 'CCDC 1978351'
loop_
_audit_author_name
_audit_author_address
'Yu-Jie Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 Cl N P Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H37 Cl5 N P Pd'
_chemical_formula_weight         798.28
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   10.4499(4)
_cell_length_b                   11.5254(4)
_cell_length_c                   15.9550(5)
_cell_angle_alpha                92.906(3)
_cell_angle_beta                 104.074(3)
_cell_angle_gamma                111.149(3)
_cell_volume                     1717.91(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.2610
_cell_measurement_theta_min      4.6760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11582
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.507
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -5.00   1.00    1.00    --  -40.81 125.00-120.00   81
  2  ω   -107.00  -9.00   1.00    1.00    --  -40.81 -77.00 150.00   98
  3  ω   -111.00 -18.00   1.00    1.00    --  -40.81 -57.00  30.00   93
  4  ω      1.00  32.00   1.00    1.00    --   40.81 -99.00 -90.00   31
  5  ω     16.00  52.00   1.00    2.00    --   98.72 -95.00  90.00   36
  6  ω    141.00 168.00   1.00    2.00    --   98.72 125.00-180.00   27
  7  ω     27.00  93.00   1.00    2.00    --   98.72 -45.00  90.00   66
  8  ω     89.00 170.00   1.00    2.00    --   98.72  30.00-150.00   81
  9  ω     25.00 131.00   1.00    2.00    --   98.72 -77.00-150.00  106
 10  ω     17.00  94.00   1.00    2.00    --   98.72 -95.00 120.00   77
 11  ω     79.00 172.00   1.00    2.00    --   98.72  45.00 -60.00   93
 12  ω     71.00 115.00   1.00    2.00    --   98.72-125.00-120.00   44
 13  ω     39.00 124.00   1.00    2.00    --   98.72 -30.00 -90.00   85
 14  ω     54.00 118.00   1.00    2.00    --   98.72-125.00  60.00   64
 15  ω     76.00 136.00   1.00    2.00    --   98.72  45.00 -90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1544128000
_diffrn_orient_matrix_UB_12      -0.0102691000
_diffrn_orient_matrix_UB_13      -0.0106551000
_diffrn_orient_matrix_UB_21      -0.0458949000
_diffrn_orient_matrix_UB_22      -0.0723941000
_diffrn_orient_matrix_UB_23      -0.0931375000
_diffrn_orient_matrix_UB_31      -0.0342626000
_diffrn_orient_matrix_UB_32      -0.1252463000
_diffrn_orient_matrix_UB_33      0.0368601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5666
_reflns_number_total             6368
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.080
_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)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00R(H00R), C00S(H00S), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00N(H00C,H00G), C00O(H00I,H00N), C013(H01D,H01E), C018(H01F,
 H01G)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00P(H00P), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016)
2.d Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C)
;
_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
Pd01 Pd 0.13363(2) 0.37848(2) 0.71449(2) 0.01485(10) Uani 1 1 d . . . . .
Cl02 Cl -0.06861(9) 0.17816(8) 0.67112(6) 0.02285(18) Uani 1 1 d . . . . .
P03 P 0.28980(9) 0.28151(8) 0.75355(5) 0.01491(18) Uani 1 1 d . . . . .
Cl04 Cl 0.93795(10) 0.36324(10) 0.93287(7) 0.0352(2) Uani 1 1 d . . . . .
Cl05 Cl 0.69541(13) 0.12386(11) 0.87127(9) 0.0540(3) Uani 1 1 d . . . . .
Cl06 Cl -0.34186(14) 0.83269(15) 0.68111(10) 0.0606(4) Uani 1 1 d . . . . .
Cl07 Cl -0.06087(16) 0.82344(15) 0.71522(14) 0.0748(5) Uani 1 1 d . . . . .
N008 N 0.0229(3) 0.6166(3) 0.5967(2) 0.0205(6) Uani 1 1 d . . . . .
C009 C -0.1185(4) 0.5312(3) 0.5639(2) 0.0209(7) Uani 1 1 d . . . . .
C00A C 0.4775(4) 0.3840(3) 0.7984(2) 0.0184(7) Uani 1 1 d . . . . .
C00B C 0.0824(4) 0.5891(3) 0.6744(2) 0.0173(7) Uani 1 1 d . . . . .
C00C C -0.1471(4) 0.4445(3) 0.6225(2) 0.0185(7) Uani 1 1 d . . . . .
C00D C -0.0175(4) 0.4806(3) 0.6930(2) 0.0175(7) Uani 1 1 d . . . . .
H00D H -0.035699 0.500275 0.748342 0.021 Uiso 1 1 calc R U . . .
C00E C 0.7579(4) 0.5631(4) 0.8594(3) 0.0276(8) Uani 1 1 d . . . . .
H00E H 0.850803 0.622981 0.880033 0.033 Uiso 1 1 calc R U . . .
C00F C 0.2362(4) 0.6564(3) 0.7253(2) 0.0194(7) Uani 1 1 d . . . . .
H00F H 0.290556 0.704191 0.687639 0.023 Uiso 1 1 calc R U . . .
C00G C 0.4853(4) 0.7159(3) 0.8760(3) 0.0252(8) Uani 1 1 d . . . . .
H00A H 0.549006 0.705700 0.843663 0.030 Uiso 1 1 calc R U . . .
H00B H 0.535481 0.737242 0.937874 0.030 Uiso 1 1 calc R U . . .
C00H C 0.5484(4) 0.4144(3) 0.8877(2) 0.0224(7) Uani 1 1 d . . . . .
H00H H 0.501748 0.374926 0.927361 0.027 Uiso 1 1 calc R U . . .
C00I C 0.2971(4) 0.1765(3) 0.6671(2) 0.0187(7) Uani 1 1 d . . . . .
C00J C 0.6869(4) 0.5023(4) 0.9178(3) 0.0278(8) Uani 1 1 d . . . . .
H00J H 0.732944 0.521022 0.977402 0.033 Uiso 1 1 calc R U . . .
C00K C 0.6899(4) 0.5340(4) 0.7706(3) 0.0269(8) Uani 1 1 d . . . . .
H00K H 0.737490 0.573853 0.731391 0.032 Uiso 1 1 calc R U . . .
C00L C 0.5502(4) 0.4452(3) 0.7398(2) 0.0216(7) Uani 1 1 d . . . . .
H00L H 0.504889 0.426235 0.680058 0.026 Uiso 1 1 calc R U . . .
C00M C 0.4156(4) 0.0538(4) 0.6141(3) 0.0275(8) Uani 1 1 d . . . . .
H00M H 0.489698 0.025086 0.623583 0.033 Uiso 1 1 calc R U . . .
C00N C 0.4276(4) 0.8185(3) 0.8436(3) 0.0272(8) Uani 1 1 d . . . . .
H00C H 0.451617 0.885470 0.891080 0.033 Uiso 1 1 calc R U . . .
H00G H 0.465726 0.854292 0.796935 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2424(4) 0.6505(4) 0.8763(2) 0.0245(8) Uani 1 1 d . . . . .
H00I H 0.270995 0.692277 0.936034 0.029 Uiso 1 1 calc R U . . .
H00N H 0.145357 0.588213 0.861653 0.029 Uiso 1 1 calc R U . . .
C00P C 0.1938(4) 0.1400(3) 0.5864(2) 0.0215(7) Uani 1 1 d . . . . .
H00P H 0.118579 0.167288 0.576708 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.2465(4) 0.1890(3) 0.8396(2) 0.0177(7) Uani 1 1 d . . . . .
C00R C 0.3486(4) 0.5961(3) 0.8577(2) 0.0216(7) Uani 1 1 d . . . . .
H00R H 0.358425 0.529751 0.891599 0.026 Uiso 1 1 calc R U . . .
C00S C 0.2642(4) 0.7435(3) 0.8104(2) 0.0232(7) Uani 1 1 d . . . . .
H00S H 0.206247 0.794608 0.805924 0.028 Uiso 1 1 calc R U . . .
C00T C 0.2951(4) 0.5551(3) 0.7576(2) 0.0174(7) Uani 1 1 d . . . . .
H00T H 0.375625 0.560813 0.734653 0.021 Uiso 1 1 calc R U . . .
C00U C -0.2830(4) 0.3485(3) 0.6036(2) 0.0224(7) Uani 1 1 d . . . . .
H00U H -0.303780 0.288973 0.640716 0.027 Uiso 1 1 calc R U . . .
C00V C -0.2212(4) 0.5259(4) 0.4881(3) 0.0285(8) Uani 1 1 d . . . . .
H00V H -0.200439 0.583595 0.449813 0.034 Uiso 1 1 calc R U . . .
C00W C 0.4081(4) 0.1328(3) 0.6803(2) 0.0225(7) Uani 1 1 d . . . . .
H00W H 0.477803 0.156713 0.733852 0.027 Uiso 1 1 calc R U . . .
C00X C 0.3125(4) 0.0185(4) 0.5345(3) 0.0287(8) Uani 1 1 d . . . . .
H00X H 0.316423 -0.034946 0.490353 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.1715(4) 0.2236(3) 0.8903(2) 0.0222(7) Uani 1 1 d . . . . .
H00Y H 0.144360 0.290914 0.878605 0.027 Uiso 1 1 calc R U . . .
C00Z C -0.3554(4) 0.4315(4) 0.4719(3) 0.0318(9) Uani 1 1 d . . . . .
H00Z H -0.426644 0.426471 0.422096 0.038 Uiso 1 1 calc R U . . .
C010 C -0.3862(4) 0.3437(4) 0.5287(3) 0.0294(8) Uani 1 1 d . . . . .
H010 H -0.477393 0.280985 0.516040 0.035 Uiso 1 1 calc R U . . .
C011 C 0.1768(4) 0.0598(4) 0.9757(2) 0.0256(8) Uani 1 1 d . . . . .
H011 H 0.152803 0.016053 1.020673 0.031 Uiso 1 1 calc R U . . .
C012 C 0.2528(5) 0.0247(4) 0.9266(3) 0.0310(9) Uani 1 1 d . . . . .
H012 H 0.281116 -0.041720 0.939287 0.037 Uiso 1 1 calc R U . . .
C013 C 0.8001(4) 0.2644(4) 0.8421(3) 0.0279(8) Uani 1 1 d . . . . .
H01D H 0.739682 0.308280 0.817156 0.033 Uiso 1 1 calc R U . . .
H01E H 0.841502 0.244787 0.797794 0.033 Uiso 1 1 calc R U . . .
C014 C 0.1364(4) 0.1598(4) 0.9581(3) 0.0279(8) Uani 1 1 d . . . . .
H014 H 0.086130 0.184131 0.991418 0.034 Uiso 1 1 calc R U . . .
C015 C 0.2034(4) 0.0625(4) 0.5202(2) 0.0271(8) Uani 1 1 d . . . . .
H015 H 0.135781 0.040229 0.465856 0.032 Uiso 1 1 calc R U . . .
C016 C 0.2871(4) 0.0878(4) 0.8587(3) 0.0271(8) Uani 1 1 d . . . . .
H016 H 0.337277 0.062946 0.825582 0.032 Uiso 1 1 calc R U . . .
C017 C 0.0916(4) 0.7213(4) 0.5536(3) 0.0301(8) Uani 1 1 d . . . . .
H01A H 0.071987 0.691685 0.492684 0.045 Uiso 1 1 calc R U . . .
H01B H 0.192985 0.755425 0.580272 0.045 Uiso 1 1 calc R U . . .
H01C H 0.054805 0.785623 0.559511 0.045 Uiso 1 1 calc R U . . .
C018 C -0.1678(6) 0.8924(5) 0.7519(4) 0.0507(13) Uani 1 1 d . . . . .
H01F H -0.170957 0.874807 0.810301 0.061 Uiso 1 1 calc R U . . .
H01G H -0.125763 0.983040 0.754419 0.061 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
Pd01 Cl02 2.4252(8) . ?
Pd01 P03 2.2789(8) . ?
Pd01 C00D 2.262(3) . ?
Pd01 C00T 2.069(3) . ?
P03 C00A 1.821(4) . ?
P03 C00I 1.822(3) . ?
P03 C00Q 1.824(3) . ?
Cl04 C013 1.762(4) . ?
Cl05 C013 1.756(4) . ?
Cl06 C018 1.754(6) . ?
Cl07 C018 1.770(6) . ?
N008 C009 1.396(5) . ?
N008 C00B 1.353(4) . ?
N008 C017 1.465(5) . ?
C009 C00C 1.407(5) . ?
C009 C00V 1.390(5) . ?
C00A C00H 1.397(5) . ?
C00A C00L 1.405(5) . ?
C00B C00D 1.410(5) . ?
C00B C00F 1.499(5) . ?
C00C C00D 1.441(5) . ?
C00C C00U 1.399(5) . ?
C00D H00D 0.9800 . ?
C00E H00E 0.9300 . ?
C00E C00J 1.391(6) . ?
C00E C00K 1.385(6) . ?
C00F H00F 0.9800 . ?
C00F C00S 1.547(5) . ?
C00F C00T 1.559(5) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00N 1.566(5) . ?
C00G C00R 1.537(5) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.381(5) . ?
C00I C00P 1.394(5) . ?
C00I C00W 1.399(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00L 1.393(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00W 1.394(5) . ?
C00M C00X 1.381(6) . ?
C00N H00C 0.9700 . ?
C00N H00G 0.9700 . ?
C00N C00S 1.547(5) . ?
C00O H00I 0.9700 . ?
C00O H00N 0.9700 . ?
C00O C00R 1.535(5) . ?
C00O C00S 1.536(5) . ?
C00P H00P 0.9300 . ?
C00P C015 1.395(5) . ?
C00Q C00Y 1.389(5) . ?
C00Q C016 1.401(5) . ?
C00R H00R 0.9800 . ?
C00R C00T 1.544(5) . ?
C00S H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9300 . ?
C00U C010 1.385(5) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.382(6) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C015 1.382(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.387(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.397(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.382(6) . ?
C011 C014 1.383(6) . ?
C012 H012 0.9300 . ?
C012 C016 1.382(6) . ?
C013 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H01F 0.9700 . ?
C018 H01G 0.9700 . ?

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
P03 Pd01 Cl02 91.70(3) . . ?
C00D Pd01 Cl02 90.02(9) . . ?
C00D Pd01 P03 173.16(9) . . ?
C00T Pd01 Cl02 174.61(10) . . ?
C00T Pd01 P03 92.03(9) . . ?
C00T Pd01 C00D 85.84(13) . . ?
C00A P03 Pd01 116.38(11) . . ?
C00A P03 C00I 101.67(16) . . ?
C00A P03 C00Q 104.61(16) . . ?
C00I P03 Pd01 116.57(12) . . ?
C00I P03 C00Q 107.00(16) . . ?
C00Q P03 Pd01 109.54(11) . . ?
C009 N008 C017 124.2(3) . . ?
C00B N008 C009 109.3(3) . . ?
C00B N008 C017 126.5(3) . . ?
N008 C009 C00C 108.3(3) . . ?
C00V C009 N008 129.4(3) . . ?
C00V C009 C00C 122.3(3) . . ?
C00H C00A P03 123.8(3) . . ?
C00H C00A C00L 118.5(3) . . ?
C00L C00A P03 117.4(3) . . ?
N008 C00B C00D 109.3(3) . . ?
N008 C00B C00F 123.7(3) . . ?
C00D C00B C00F 126.6(3) . . ?
C009 C00C C00D 106.5(3) . . ?
C00U C00C C009 119.0(3) . . ?
C00U C00C C00D 134.5(3) . . ?
Pd01 C00D H00D 109.8 . . ?
C00B C00D Pd01 93.7(2) . . ?
C00B C00D C00C 106.6(3) . . ?
C00B C00D H00D 109.8 . . ?
C00C C00D Pd01 125.4(2) . . ?
C00C C00D H00D 109.8 . . ?
C00J C00E H00E 120.1 . . ?
C00K C00E H00E 120.1 . . ?
C00K C00E C00J 119.8(4) . . ?
C00B C00F H00F 109.8 . . ?
C00B C00F C00S 115.7(3) . . ?
C00B C00F C00T 107.7(3) . . ?
C00S C00F H00F 109.8 . . ?
C00S C00F C00T 103.8(3) . . ?
C00T C00F H00F 109.8 . . ?
H00A C00G H00B 109.1 . . ?
C00N C00G H00A 111.1 . . ?
C00N C00G H00B 111.1 . . ?
C00R C00G H00A 111.1 . . ?
C00R C00G H00B 111.1 . . ?
C00R C00G C00N 103.3(3) . . ?
C00A C00H H00H 119.6 . . ?
C00J C00H C00A 120.8(3) . . ?
C00J C00H H00H 119.6 . . ?
C00P C00I P03 120.7(3) . . ?
C00P C00I C00W 118.9(3) . . ?
C00W C00I P03 120.4(3) . . ?
C00E C00J H00J 119.8 . . ?
C00H C00J C00E 120.4(4) . . ?
C00H C00J H00J 119.8 . . ?
C00E C00K H00K 119.9 . . ?
C00E C00K C00L 120.1(4) . . ?
C00L C00K H00K 119.9 . . ?
C00A C00L H00L 119.8 . . ?
C00K C00L C00A 120.4(3) . . ?
C00K C00L H00L 119.8 . . ?
C00W C00M H00M 120.2 . . ?
C00X C00M H00M 120.2 . . ?
C00X C00M C00W 119.7(4) . . ?
C00G C00N H00C 111.2 . . ?
C00G C00N H00G 111.2 . . ?
H00C C00N H00G 109.1 . . ?
C00S C00N C00G 102.8(3) . . ?
C00S C00N H00C 111.2 . . ?
C00S C00N H00G 111.2 . . ?
H00I C00O H00N 110.2 . . ?
C00R C00O H00I 112.8 . . ?
C00R C00O H00N 112.8 . . ?
C00R C00O C00S 94.9(3) . . ?
C00S C00O H00I 112.8 . . ?
C00S C00O H00N 112.8 . . ?
C00I C00P H00P 120.1 . . ?
C00I C00P C015 119.9(3) . . ?
C015 C00P H00P 120.1 . . ?
C00Y C00Q P03 117.5(3) . . ?
C00Y C00Q C016 118.4(3) . . ?
C016 C00Q P03 124.1(3) . . ?
C00G C00R H00R 114.7 . . ?
C00G C00R C00T 106.7(3) . . ?
C00O C00R C00G 101.2(3) . . ?
C00O C00R H00R 114.7 . . ?
C00O C00R C00T 103.3(3) . . ?
C00T C00R H00R 114.7 . . ?
C00F C00S H00S 115.1 . . ?
C00N C00S C00F 106.8(3) . . ?
C00N C00S H00S 115.1 . . ?
C00O C00S C00F 102.2(3) . . ?
C00O C00S C00N 101.0(3) . . ?
C00O C00S H00S 115.1 . . ?
Pd01 C00T H00T 109.8 . . ?
C00F C00T Pd01 109.1(2) . . ?
C00F C00T H00T 109.8 . . ?
C00R C00T Pd01 115.5(2) . . ?
C00R C00T C00F 102.5(3) . . ?
C00R C00T H00T 109.8 . . ?
C00C C00U H00U 120.5 . . ?
C010 C00U C00C 118.9(3) . . ?
C010 C00U H00U 120.5 . . ?
C009 C00V H00V 121.3 . . ?
C00Z C00V C009 117.5(4) . . ?
C00Z C00V H00V 121.3 . . ?
C00I C00W H00W 119.6 . . ?
C00M C00W C00I 120.8(3) . . ?
C00M C00W H00W 119.6 . . ?
C00M C00X H00X 119.9 . . ?
C00M C00X C015 120.1(4) . . ?
C015 C00X H00X 119.9 . . ?
C00Q C00Y H00Y 119.4 . . ?
C014 C00Y C00Q 121.3(3) . . ?
C014 C00Y H00Y 119.4 . . ?
C00V C00Z H00Z 119.3 . . ?
C00V C00Z C010 121.4(4) . . ?
C010 C00Z H00Z 119.3 . . ?
C00U C010 C00Z 120.9(4) . . ?
C00U C010 H010 119.5 . . ?
C00Z C010 H010 119.5 . . ?
C012 C011 H011 120.0 . . ?
C012 C011 C014 120.1(3) . . ?
C014 C011 H011 120.0 . . ?
C011 C012 H012 119.8 . . ?
C016 C012 C011 120.4(3) . . ?
C016 C012 H012 119.8 . . ?
Cl04 C013 H01D 109.3 . . ?
Cl04 C013 H01E 109.3 . . ?
Cl05 C013 Cl04 111.6(2) . . ?
Cl05 C013 H01D 109.3 . . ?
Cl05 C013 H01E 109.3 . . ?
H01D C013 H01E 108.0 . . ?
C00Y C014 H014 120.3 . . ?
C011 C014 C00Y 119.5(4) . . ?
C011 C014 H014 120.3 . . ?
C00P C015 H015 119.7 . . ?
C00X C015 C00P 120.6(4) . . ?
C00X C015 H015 119.7 . . ?
C00Q C016 H016 119.8 . . ?
C012 C016 C00Q 120.3(3) . . ?
C012 C016 H016 119.8 . . ?
N008 C017 H01A 109.5 . . ?
N008 C017 H01B 109.5 . . ?
N008 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
Cl06 C018 Cl07 110.5(3) . . ?
Cl06 C018 H01F 109.6 . . ?
Cl06 C018 H01G 109.6 . . ?
Cl07 C018 H01F 109.6 . . ?
Cl07 C018 H01G 109.6 . . ?
H01F C018 H01G 108.1 . . ?

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
Pd01 P03 C00A C00H 99.8(3) . . . . ?
Pd01 P03 C00A C00L -73.8(3) . . . . ?
Pd01 P03 C00I C00P -11.7(3) . . . . ?
Pd01 P03 C00I C00W 167.2(2) . . . . ?
Pd01 P03 C00Q C00Y -23.4(3) . . . . ?
Pd01 P03 C00Q C016 158.2(3) . . . . ?
P03 C00A C00H C00J -173.6(3) . . . . ?
P03 C00A C00L C00K 173.9(3) . . . . ?
P03 C00I C00P C015 178.1(3) . . . . ?
P03 C00I C00W C00M -179.1(3) . . . . ?
P03 C00Q C00Y C014 -178.9(3) . . . . ?
P03 C00Q C016 C012 178.4(3) . . . . ?
N008 C009 C00C C00D 0.4(4) . . . . ?
N008 C009 C00C C00U -179.8(3) . . . . ?
N008 C009 C00V C00Z -178.9(4) . . . . ?
N008 C00B C00D Pd01 126.3(2) . . . . ?
N008 C00B C00D C00C -2.3(4) . . . . ?
N008 C00B C00F C00S 109.3(4) . . . . ?
N008 C00B C00F C00T -135.1(3) . . . . ?
C009 N008 C00B C00D 2.6(4) . . . . ?
C009 N008 C00B C00F 175.8(3) . . . . ?
C009 C00C C00D Pd01 -106.0(3) . . . . ?
C009 C00C C00D C00B 1.1(4) . . . . ?
C009 C00C C00U C010 -1.4(5) . . . . ?
C009 C00V C00Z C010 -0.9(6) . . . . ?
C00A P03 C00I C00P -139.3(3) . . . . ?
C00A P03 C00I C00W 39.6(3) . . . . ?
C00A P03 C00Q C00Y 102.1(3) . . . . ?
C00A P03 C00Q C016 -76.4(3) . . . . ?
C00A C00H C00J C00E 0.5(6) . . . . ?
C00B N008 C009 C00C -1.9(4) . . . . ?
C00B N008 C009 C00V 177.6(4) . . . . ?
C00B C00F C00S C00N -171.0(3) . . . . ?
C00B C00F C00S C00O 83.4(3) . . . . ?
C00B C00F C00T Pd01 0.2(3) . . . . ?
C00B C00F C00T C00R -122.7(3) . . . . ?
C00C C009 C00V C00Z 0.5(6) . . . . ?
C00C C00U C010 C00Z 1.0(6) . . . . ?
C00D C00B C00F C00S -78.7(4) . . . . ?
C00D C00B C00F C00T 36.9(4) . . . . ?
C00D C00C C00U C010 178.3(4) . . . . ?
C00E C00K C00L C00A -0.2(5) . . . . ?
C00F C00B C00D Pd01 -46.6(4) . . . . ?
C00F C00B C00D C00C -175.3(3) . . . . ?
C00G C00N C00S C00F -71.0(4) . . . . ?
C00G C00N C00S C00O 35.5(4) . . . . ?
C00G C00R C00T Pd01 169.2(2) . . . . ?
C00G C00R C00T C00F -72.4(3) . . . . ?
C00H C00A C00L C00K 0.0(5) . . . . ?
C00I P03 C00A C00H -132.4(3) . . . . ?
C00I P03 C00A C00L 54.0(3) . . . . ?
C00I P03 C00Q C00Y -150.6(3) . . . . ?
C00I P03 C00Q C016 31.0(4) . . . . ?
C00I C00P C015 C00X 1.8(6) . . . . ?
C00J C00E C00K C00L 0.7(6) . . . . ?
C00K C00E C00J C00H -0.8(6) . . . . ?
C00L C00A C00H C00J -0.1(5) . . . . ?
C00M C00X C015 C00P -1.7(6) . . . . ?
C00N C00G C00R C00O -35.2(4) . . . . ?
C00N C00G C00R C00T 72.5(3) . . . . ?
C00O C00R C00T Pd01 -84.6(3) . . . . ?
C00O C00R C00T C00F 33.8(3) . . . . ?
C00P C00I C00W C00M -0.2(5) . . . . ?
C00Q P03 C00A C00H -21.2(3) . . . . ?
C00Q P03 C00A C00L 165.2(3) . . . . ?
C00Q P03 C00I C00P 111.3(3) . . . . ?
C00Q P03 C00I C00W -69.8(3) . . . . ?
C00Q C00Y C014 C011 0.1(6) . . . . ?
C00R C00G C00N C00S -0.2(4) . . . . ?
C00R C00O C00S C00F 53.6(3) . . . . ?
C00R C00O C00S C00N -56.4(3) . . . . ?
C00S C00F C00T Pd01 123.4(2) . . . . ?
C00S C00F C00T C00R 0.4(3) . . . . ?
C00S C00O C00R C00G 56.4(3) . . . . ?
C00S C00O C00R C00T -54.0(3) . . . . ?
C00T C00F C00S C00N 71.2(3) . . . . ?
C00T C00F C00S C00O -34.4(3) . . . . ?
C00U C00C C00D Pd01 74.2(5) . . . . ?
C00U C00C C00D C00B -178.6(4) . . . . ?
C00V C009 C00C C00D -179.1(3) . . . . ?
C00V C009 C00C C00U 0.7(5) . . . . ?
C00V C00Z C010 C00U 0.2(7) . . . . ?
C00W C00I C00P C015 -0.8(5) . . . . ?
C00W C00M C00X C015 0.8(6) . . . . ?
C00X C00M C00W C00I 0.2(6) . . . . ?
C00Y C00Q C016 C012 -0.1(6) . . . . ?
C011 C012 C016 C00Q 0.7(7) . . . . ?
C012 C011 C014 C00Y 0.6(6) . . . . ?
C014 C011 C012 C016 -1.0(7) . . . . ?
C016 C00Q C00Y C014 -0.3(6) . . . . ?
C017 N008 C009 C00C -179.8(3) . . . . ?
C017 N008 C009 C00V -0.3(6) . . . . ?
C017 N008 C00B C00D -179.5(3) . . . . ?
C017 N008 C00B C00F -6.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.754
