# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_PdCl4-Me10CB[5]
_database_code_depnum_ccdc_archive 'CCDC 1893955'
loop_
_audit_author_name
_audit_author_address
'ruru chen'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Pd, C40 H50 N20 O10, 4(H2 O), H4 O, O'
_chemical_formula_sum            'C40 H62 Cl4 N20 O16 Pd'
_chemical_formula_weight         1327.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pd Cl'
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'
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'
H H 0.0000 0.0000 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.1597(2)
_cell_length_b                   17.5930(2)
_cell_length_c                   22.3163(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.1030(10)
_cell_angle_gamma                90
_cell_volume                     5146.16(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      73.2200
_cell_measurement_theta_min      3.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.431
_diffrn_reflns_theta_min         3.978
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00   84.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       40.1492   57.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00  118.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   76.00  178.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872   30.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  106.00  135.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -61.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00   91.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -61.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   97.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega   22.00  108.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -94.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega  -70.00   27.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega  -92.00  -12.00   1.0000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -57.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   71.00  157.00   1.0000    6.3900
omega____ theta____ kappa____ phi______ frames
    -      106.2872  165.0000   -8.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0254730000
_diffrn_orient_matrix_UB_12      -0.0819097000
_diffrn_orient_matrix_UB_13      -0.0178946000
_diffrn_orient_matrix_UB_21      0.1033077000
_diffrn_orient_matrix_UB_22      0.0273325000
_diffrn_orient_matrix_UB_23      -0.0195057000
_diffrn_orient_matrix_UB_31      0.0498860000
_diffrn_orient_matrix_UB_32      -0.0145627000
_diffrn_orient_matrix_UB_33      0.0640627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                4642
_reflns_number_total             5032
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+12.9578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H6D,H6E)
2.b Free rotating group:
 O8(H8C,H8D), O7(H7A,H7B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B), C12(H12A,H12B), C16(H16A,H16B), C17(H17A,H17B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.250000 0.750000 0.750000 0.04080(15) Uani 1 2 d S T P . .
Cl2 Cl 0.27381(10) 0.74634(6) 0.64991(5) 0.0611(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23291(10) 0.88128(7) 0.74552(6) 0.0668(3) Uani 1 1 d . . . . .
O4 O 0.55573(15) 0.60632(12) 0.55709(10) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.61735(15) 0.88064(12) 0.62931(9) 0.0300(4) Uani 1 1 d . . . . .
O5 O 1.05316(17) 0.70145(12) 0.54369(10) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.65698(15) 0.71036(12) 0.65921(9) 0.0293(4) Uani 1 1 d . . . . .
O1 O 0.50112(16) 0.86934(12) 0.49906(9) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.62345(17) 0.95472(13) 0.47548(10) 0.0209(4) Uani 1 1 d . . . . .
N6 N 0.9816(2) 0.74845(11) 0.62672(12) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.79227(17) 0.88418(13) 0.64840(10) 0.0217(4) Uani 1 1 d . . . . .
N1 N 0.55259(17) 0.87934(13) 0.40355(10) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.71981(17) 0.95436(13) 0.57403(10) 0.0216(4) Uani 1 1 d . . . . .
N10 N 0.62598(17) 0.54645(13) 0.47874(10) 0.0229(5) Uani 1 1 d . . . . .
N11 N 0.71461(17) 0.55057(13) 0.56798(10) 0.0236(5) Uani 1 1 d . . . . .
N8 N 0.95285(18) 0.62837(13) 0.60074(11) 0.0243(5) Uani 1 1 d . . . . .
N7 N 0.79337(18) 0.63132(13) 0.64783(10) 0.0240(5) Uani 1 1 d . . . . .
N5 N 0.82329(19) 0.75115(11) 0.67541(11) 0.0222(5) Uani 1 1 d . . . . .
C18 C 0.6260(2) 0.57229(14) 0.53643(12) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.82615(19) 0.97885(14) 0.57699(11) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.92610(19) 0.71960(14) 0.67583(11) 0.0206(5) Uani 1 1 d . . . . .
C6 C 0.8365(2) 1.06376(15) 0.58853(13) 0.0278(6) Uani 1 1 d . . . . .
H6A H 0.908962 1.077317 0.594339 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.803280 1.077007 0.624705 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.804025 1.091695 0.553975 0.042 Uiso 1 1 calc GR . . . .
C13 C 1.0009(2) 0.69408(15) 0.58566(12) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.55507(19) 0.89746(14) 0.46305(12) 0.0203(5) Uani 1 1 d . . . . .
C19 C 0.71942(19) 0.50601(14) 0.46772(11) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.7982(2) 0.82701(14) 0.69521(11) 0.0215(5) Uani 1 1 d . . . . .
H8A H 0.731818 0.824925 0.712794 0.026 Uiso 1 1 calc R . . . .
H8B H 0.850404 0.842876 0.727489 0.026 Uiso 1 1 calc R . . . .
C7 C 0.7009(2) 0.90351(14) 0.61806(11) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.63793(19) 0.98757(15) 0.53533(11) 0.0208(5) Uani 1 1 d . . . . .
H4A H 0.651424 1.042624 0.531437 0.025 Uiso 1 1 calc R . . . .
H4B H 0.573666 0.982046 0.554859 0.025 Uiso 1 1 calc R . . . .
C9 C 0.7487(2) 0.69903(15) 0.65974(11) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.5643(2) 0.96875(17) 0.31908(13) 0.0318(6) Uani 1 1 d . . . . .
H1A H 0.610903 1.003973 0.301357 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.507666 0.997344 0.333868 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.537408 0.932241 0.288490 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.62152(19) 0.92625(14) 0.37124(11) 0.0188(5) Uani 1 1 d . . . . .
C12 C 1.0213(2) 0.82476(15) 0.62296(13) 0.0237(5) Uani 1 1 d . . . . .
H12A H 1.080720 0.823722 0.598715 0.028 Uiso 1 1 calc R . . . .
H12B H 1.045666 0.842117 0.663930 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7324(2) 0.56468(15) 0.63213(12) 0.0246(5) Uani 1 1 d . . . . .
H16A H 0.665668 0.570273 0.648916 0.030 Uiso 1 1 calc R . . . .
H16B H 0.766841 0.519761 0.651400 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6983(2) 0.42773(16) 0.44058(14) 0.0309(6) Uani 1 1 d . . . . .
H20A H 0.762983 0.401164 0.437208 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.661884 0.433088 0.400552 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.656373 0.398482 0.466503 0.046 Uiso 1 1 calc GR . . . .
O8 O 0.4746(3) 0.60712(18) 0.68303(16) 0.0648(8) Uani 1 1 d . . . . .
H8C H 0.504200 0.644926 0.668594 0.097 Uiso 1 1 d G . . . .
H8D H 0.415528 0.623443 0.688981 0.097 Uiso 1 1 d G . . . .
C17 C 0.9602(2) 0.56001(15) 0.56543(12) 0.0231(5) Uani 1 1 d . . . . .
H17A H 0.967308 0.515962 0.593096 0.028 Uiso 1 1 calc R . . . .
H17B H 1.023076 0.562835 0.544211 0.028 Uiso 1 1 calc R . . . .
C15 C 0.9046(2) 0.63374(14) 0.65661(11) 0.0213(5) Uani 1 1 d . . . . .
O7 O 0.4841(4) 0.75567(18) 0.58017(18) 0.0690(10) Uani 1 1 d . . . . .
H7A H 0.466012 0.763169 0.615289 0.104 Uiso 1 1 d G . . . .
H7B H 0.535718 0.726374 0.582104 0.104 Uiso 1 1 d G . . . .
C11 C 0.9867(2) 0.72973(18) 0.73643(13) 0.0296(6) Uani 1 1 d . . . . .
H11A H 1.051715 0.702596 0.736488 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.947650 0.709202 0.768169 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.999740 0.783923 0.743762 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.9462(3) 0.57536(17) 0.70255(14) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.927326 0.524227 0.688103 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.917350 0.584593 0.740904 0.056 Uiso 1 1 calc GR . . . .
H14C H 1.020643 0.579582 0.708294 0.056 Uiso 1 1 calc GR . . . .
O6 O 0.750000 1.2208(3) 0.500000 0.0767(14) Uani 1 2 d S T P . .
O9 O 0.750000 0.7530(7) 0.500000 0.192(6) Uiso 1 2 d S T P . .
H6D H 0.772300 1.246099 0.471200 0.20(7) Uiso 1 1 d R . . . .
H6E H 0.794300 1.212909 0.490900 0.48(15) Uiso 1 1 d R . . . .


_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 Cl2 2.2839(12) . ?
Pd1 Cl2 2.2839(12) 7_566 ?
Pd1 Cl1 2.3219(12) 7_566 ?
Pd1 Cl1 2.3219(12) . ?
O4 C18 1.226(3) . ?
O2 C7 1.218(3) . ?
O5 C13 1.217(4) . ?
O3 C9 1.222(3) . ?
O1 C3 1.223(3) . ?
N2 C5 1.459(3) 2_656 ?
N2 C3 1.363(3) . ?
N2 C4 1.452(3) . ?
N6 C10 1.461(4) . ?
N6 C13 1.364(3) . ?
N6 C12 1.446(3) . ?
N4 C8 1.447(3) . ?
N4 C7 1.370(3) . ?
N4 C2 1.454(3) 2_656 ?
N1 C3 1.363(3) . ?
N1 C2 1.463(3) . ?
N1 C12 1.454(3) 2_656 ?
N3 C5 1.460(3) . ?
N3 C7 1.368(3) . ?
N3 C4 1.443(3) . ?
N10 C18 1.365(4) . ?
N10 C19 1.460(3) . ?
N10 C17 1.455(3) 2_656 ?
N11 C18 1.362(4) . ?
N11 C19 1.458(3) 2_656 ?
N11 C16 1.451(3) . ?
N8 C13 1.374(4) . ?
N8 C17 1.446(3) . ?
N8 C15 1.452(3) . ?
N7 C9 1.365(3) . ?
N7 C16 1.446(3) . ?
N7 C15 1.460(3) . ?
N5 C10 1.462(3) . ?
N5 C8 1.453(3) . ?
N5 C9 1.366(4) . ?
C5 N2 1.459(3) 2_656 ?
C5 C6 1.520(3) . ?
C5 C2 1.589(3) 2_656 ?
C10 C15 1.589(3) . ?
C10 C11 1.518(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 N11 1.458(3) 2_656 ?
C19 C19 1.587(5) 2_656 ?
C19 C20 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.525(3) . ?
C2 N4 1.454(3) 2_656 ?
C2 C5 1.589(3) 2_656 ?
C12 N1 1.454(3) 2_656 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O8 H8C 0.8488 . ?
O8 H8D 0.8498 . ?
C17 N10 1.455(3) 2_656 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C15 C14 1.518(4) . ?
O7 H7A 0.8494 . ?
O7 H7B 0.8507 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O6 H6D 0.8551 . ?
O6 H6E 0.6491 . ?

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
Cl2 Pd1 Cl2 180.0 . 7_566 ?
Cl2 Pd1 Cl1 90.41(4) . . ?
Cl2 Pd1 Cl1 89.59(4) 7_566 . ?
Cl2 Pd1 Cl1 89.59(4) . 7_566 ?
Cl2 Pd1 Cl1 90.41(4) 7_566 7_566 ?
Cl1 Pd1 Cl1 180.0 7_566 . ?
C3 N2 C5 113.0(2) . 2_656 ?
C3 N2 C4 120.8(2) . . ?
C4 N2 C5 126.2(2) . 2_656 ?
C13 N6 C10 113.3(2) . . ?
C13 N6 C12 121.5(2) . . ?
C12 N6 C10 125.0(2) . . ?
C8 N4 C2 125.3(2) . 2_656 ?
C7 N4 C8 121.2(2) . . ?
C7 N4 C2 113.5(2) . 2_656 ?
C3 N1 C2 112.7(2) . . ?
C3 N1 C12 120.5(2) . 2_656 ?
C12 N1 C2 126.4(2) 2_656 . ?
C7 N3 C5 113.3(2) . . ?
C7 N3 C4 121.4(2) . . ?
C4 N3 C5 124.7(2) . . ?
C18 N10 C19 113.0(2) . . ?
C18 N10 C17 121.3(2) . 2_656 ?
C17 N10 C19 125.7(2) 2_656 . ?
C18 N11 C19 113.1(2) . 2_656 ?
C18 N11 C16 121.2(2) . . ?
C16 N11 C19 125.4(2) . 2_656 ?
C13 N8 C17 120.8(2) . . ?
C13 N8 C15 113.7(2) . . ?
C17 N8 C15 125.3(2) . . ?
C9 N7 C16 121.0(2) . . ?
C9 N7 C15 113.1(2) . . ?
C16 N7 C15 125.7(2) . . ?
C8 N5 C10 125.6(2) . . ?
C9 N5 C10 113.0(2) . . ?
C9 N5 C8 121.1(2) . . ?
O4 C18 N10 125.5(2) . . ?
O4 C18 N11 125.6(3) . . ?
N11 C18 N10 108.8(2) . . ?
N2 C5 N3 112.3(2) 2_656 . ?
N2 C5 C6 112.4(2) 2_656 . ?
N2 C5 C2 102.45(19) 2_656 2_656 ?
N3 C5 C6 111.7(2) . . ?
N3 C5 C2 102.28(19) . 2_656 ?
C6 C5 C2 115.0(2) . 2_656 ?
N6 C10 N5 112.8(2) . . ?
N6 C10 C15 102.53(19) . . ?
N6 C10 C11 111.7(2) . . ?
N5 C10 C15 102.5(2) . . ?
N5 C10 C11 111.9(2) . . ?
C11 C10 C15 114.8(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C13 N6 126.5(3) . . ?
O5 C13 N8 125.6(2) . . ?
N6 C13 N8 107.9(2) . . ?
O1 C3 N2 125.2(3) . . ?
O1 C3 N1 125.5(3) . . ?
N2 C3 N1 109.2(2) . . ?
N10 C19 C19 102.3(2) . 2_656 ?
N10 C19 C20 112.4(2) . . ?
N11 C19 N10 112.4(2) 2_656 . ?
N11 C19 C19 102.6(2) 2_656 2_656 ?
N11 C19 C20 111.5(2) 2_656 . ?
C20 C19 C19 114.95(15) . 2_656 ?
N4 C8 N5 114.7(2) . . ?
N4 C8 H8A 108.6 . . ?
N4 C8 H8B 108.6 . . ?
N5 C8 H8A 108.6 . . ?
N5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O2 C7 N4 125.8(2) . . ?
O2 C7 N3 126.1(2) . . ?
N3 C7 N4 108.0(2) . . ?
N2 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
N3 C4 N2 114.8(2) . . ?
N3 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
O3 C9 N7 125.6(3) . . ?
O3 C9 N5 125.4(2) . . ?
N7 C9 N5 108.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N4 C2 N1 113.3(2) 2_656 . ?
N4 C2 C5 102.49(19) 2_656 2_656 ?
N4 C2 C1 111.4(2) 2_656 . ?
N1 C2 C5 102.58(19) . 2_656 ?
N1 C2 C1 111.5(2) . . ?
C1 C2 C5 115.0(2) . 2_656 ?
N6 C12 N1 113.9(2) . 2_656 ?
N6 C12 H12A 108.8 . . ?
N6 C12 H12B 108.8 . . ?
N1 C12 H12A 108.8 2_656 . ?
N1 C12 H12B 108.8 2_656 . ?
H12A C12 H12B 107.7 . . ?
N11 C16 H16A 108.6 . . ?
N11 C16 H16B 108.6 . . ?
N7 C16 N11 114.5(2) . . ?
N7 C16 H16A 108.6 . . ?
N7 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H8C O8 H8D 104.6 . . ?
N10 C17 H17A 108.6 2_656 . ?
N10 C17 H17B 108.6 2_656 . ?
N8 C17 N10 114.8(2) . 2_656 ?
N8 C17 H17A 108.6 . . ?
N8 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N8 C15 N7 113.1(2) . . ?
N8 C15 C10 102.3(2) . . ?
N8 C15 C14 112.1(2) . . ?
N7 C15 C10 102.5(2) . . ?
N7 C15 C14 111.6(2) . . ?
C14 C15 C10 114.6(2) . . ?
H7A O7 H7B 109.6 . . ?
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 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H6D O6 H6E 59.9 . . ?

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
N6 C10 C15 N8 1.0(2) . . . . ?
N6 C10 C15 N7 -116.4(2) . . . . ?
N6 C10 C15 C14 122.5(3) . . . . ?
N5 C10 C15 N8 118.1(2) . . . . ?
N5 C10 C15 N7 0.7(2) . . . . ?
N5 C10 C15 C14 -120.4(3) . . . . ?
C18 N10 C19 N11 -106.1(2) . . . 2_656 ?
C18 N10 C19 C19 3.2(2) . . . 2_656 ?
C18 N10 C19 C20 127.1(2) . . . . ?
C18 N11 C16 N7 -98.4(3) . . . . ?
C5 N2 C3 O1 -177.5(2) 2_656 . . . ?
C5 N2 C3 N1 -0.7(3) 2_656 . . . ?
C5 N2 C4 N3 -88.6(3) 2_656 . . . ?
C5 N3 C7 O2 171.8(3) . . . . ?
C5 N3 C7 N4 -6.7(3) . . . . ?
C5 N3 C4 N2 87.5(3) . . . . ?
C10 N6 C13 O5 -173.1(3) . . . . ?
C10 N6 C13 N8 5.5(3) . . . . ?
C10 N6 C12 N1 -85.6(3) . . . 2_656 ?
C10 N5 C8 N4 91.2(3) . . . . ?
C10 N5 C9 O3 175.9(2) . . . . ?
C10 N5 C9 N7 -1.0(3) . . . . ?
C13 N6 C10 N5 -113.4(3) . . . . ?
C13 N6 C10 C15 -3.9(3) . . . . ?
C13 N6 C10 C11 119.5(3) . . . . ?
C13 N6 C12 N1 100.1(3) . . . 2_656 ?
C13 N8 C17 N10 -97.8(3) . . . 2_656 ?
C13 N8 C15 N7 111.7(3) . . . . ?
C13 N8 C15 C10 2.2(3) . . . . ?
C13 N8 C15 C14 -121.0(3) . . . . ?
C3 N2 C4 N3 93.9(3) . . . . ?
C3 N1 C2 N4 111.3(2) . . . 2_656 ?
C3 N1 C2 C5 1.6(3) . . . 2_656 ?
C3 N1 C2 C1 -122.0(2) . . . . ?
C19 N10 C18 O4 -178.3(2) . . . . ?
C19 N10 C18 N11 -1.5(3) . . . . ?
C19 N11 C18 O4 175.6(2) 2_656 . . . ?
C19 N11 C18 N10 -1.2(3) 2_656 . . . ?
C19 N11 C16 N7 88.7(3) 2_656 . . . ?
C8 N4 C7 O2 5.8(4) . . . . ?
C8 N4 C7 N3 -175.7(2) . . . . ?
C8 N5 C10 N6 -76.6(3) . . . . ?
C8 N5 C10 C15 173.9(2) . . . . ?
C8 N5 C10 C11 50.4(3) . . . . ?
C8 N5 C9 O3 1.9(4) . . . . ?
C8 N5 C9 N7 -175.1(2) . . . . ?
C7 N4 C8 N5 95.5(3) . . . . ?
C7 N3 C5 N2 115.1(2) . . . 2_656 ?
C7 N3 C5 C6 -117.5(2) . . . . ?
C7 N3 C5 C2 6.0(3) . . . 2_656 ?
C7 N3 C4 N2 -102.3(3) . . . . ?
C4 N2 C3 O1 0.3(4) . . . . ?
C4 N2 C3 N1 177.2(2) . . . . ?
C4 N3 C5 N2 -74.0(3) . . . 2_656 ?
C4 N3 C5 C6 53.4(3) . . . . ?
C4 N3 C5 C2 176.9(2) . . . 2_656 ?
C4 N3 C7 O2 0.5(4) . . . . ?
C4 N3 C7 N4 -177.9(2) . . . . ?
C9 N7 C16 N11 96.8(3) . . . . ?
C9 N7 C15 N8 -110.7(2) . . . . ?
C9 N7 C15 C10 -1.3(3) . . . . ?
C9 N7 C15 C14 121.7(3) . . . . ?
C9 N5 C10 N6 109.7(3) . . . . ?
C9 N5 C10 C15 0.2(3) . . . . ?
C9 N5 C10 C11 -123.3(3) . . . . ?
C9 N5 C8 N4 -95.5(3) . . . . ?
C2 N4 C8 N5 -84.6(3) 2_656 . . . ?
C2 N4 C7 O2 -174.1(3) 2_656 . . . ?
C2 N4 C7 N3 4.4(3) 2_656 . . . ?
C2 N1 C3 O1 176.2(2) . . . . ?
C2 N1 C3 N2 -0.7(3) . . . . ?
C12 N6 C10 N5 71.8(3) . . . . ?
C12 N6 C10 C15 -178.7(2) . . . . ?
C12 N6 C10 C11 -55.3(3) . . . . ?
C12 N6 C13 O5 1.8(5) . . . . ?
C12 N6 C13 N8 -179.6(2) . . . . ?
C12 N1 C3 O1 2.7(4) 2_656 . . . ?
C12 N1 C3 N2 -174.1(2) 2_656 . . . ?
C12 N1 C2 N4 -75.7(3) 2_656 . . 2_656 ?
C12 N1 C2 C5 174.6(2) 2_656 . . 2_656 ?
C12 N1 C2 C1 51.0(3) 2_656 . . . ?
C16 N11 C18 O4 2.0(4) . . . . ?
C16 N11 C18 N10 -174.9(2) . . . . ?
C16 N7 C9 O3 0.8(4) . . . . ?
C16 N7 C9 N5 177.7(2) . . . . ?
C16 N7 C15 N8 73.3(3) . . . . ?
C16 N7 C15 C10 -177.4(2) . . . . ?
C16 N7 C15 C14 -54.3(3) . . . . ?
C17 N10 C18 O4 2.1(4) 2_656 . . . ?
C17 N10 C18 N11 178.9(2) 2_656 . . . ?
C17 N10 C19 N11 73.4(3) 2_656 . . 2_656 ?
C17 N10 C19 C19 -177.3(2) 2_656 . . 2_656 ?
C17 N10 C19 C20 -53.4(3) 2_656 . . . ?
C17 N8 C13 O5 -0.9(4) . . . . ?
C17 N8 C13 N6 -179.5(2) . . . . ?
C17 N8 C15 N7 -73.8(3) . . . . ?
C17 N8 C15 C10 176.7(2) . . . . ?
C17 N8 C15 C14 53.5(3) . . . . ?
C15 N8 C13 O5 173.9(3) . . . . ?
C15 N8 C13 N6 -4.8(3) . . . . ?
C15 N8 C17 N10 88.1(3) . . . 2_656 ?
C15 N7 C9 O3 -175.4(2) . . . . ?
C15 N7 C9 N5 1.5(3) . . . . ?
C15 N7 C16 N11 -87.4(3) . . . . ?
C11 C10 C15 N8 -120.4(2) . . . . ?
C11 C10 C15 N7 122.2(2) . . . . ?
C11 C10 C15 C14 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
