# Supplementary Information (SI) for Polymer Chemistry.
# 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_pd0505
_database_code_depnum_ccdc_archive 'CCDC 2382915'
loop_
_audit_author_name
_audit_author_address
a-c
;Guangdong pharmaceutical University
China
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H53 Cl2 N3 Pd'
_chemical_formula_sum            'C48 H53 Cl2 N3 Pd'
_chemical_formula_weight         849.23
_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'
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'
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                   12.49350(10)
_cell_length_b                   17.71260(10)
_cell_length_c                   22.0093(2)
_cell_angle_alpha                100.5540(10)
_cell_angle_beta                 103.9520(10)
_cell_angle_gamma                96.6100(10)
_cell_volume                     4581.63(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35464
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      73.2460
_cell_measurement_theta_min      2.5590
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.543
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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   -101.00 -38.00   0.50    0.15    --  -99.00  77.00 150.00  126
  2  ω   -104.00 -27.00   0.50    0.15    --  -99.00  77.00  90.00  154
  3  ω   -103.00 -28.00   0.50    0.15    --  -99.00  77.00 -60.00  150
  4  ω    -78.00 -36.00   0.50    0.15    --  -99.00  77.00-150.00   84
  5  ω    -21.00   6.00   0.50    0.13    --  -45.87  19.00-180.00   54
  6  ω     -8.00  30.00   0.50    0.13    --  -45.87  19.00 -90.00   76
  7  ω     57.00  91.00   0.50    0.13    --   45.87 160.00-118.00   68
  8  ω    102.00 128.00   0.50    0.15    --   99.00 160.00-118.00   52
  9  ω    133.00 159.00   0.50    0.15    --   99.00  77.00-120.00   52
 10  ω     75.00 116.00   0.50    0.15    --   99.00  77.00-120.00   82
 11  ω     82.00 172.00   0.50    0.15    --   99.00  61.00 -60.00  180
 12  ω     94.00 127.00   0.50    0.15    --   99.00 117.00  89.00   66
 13  ω     31.00 115.00   0.50    0.13    --   45.87  57.00 120.00  168
 14  ω     90.00 166.00   0.50    0.15    --   99.00  45.00  60.00  152
 15  ω    135.00 174.00   0.50    0.15    --   99.00  30.00  30.00   78
 16  ω    105.00 131.00   0.50    0.15    --   99.00  30.00  30.00   52
 17  ω     34.00  60.00   0.50    0.15    --   99.00 -77.00   0.00   52
 18  ω     66.00  91.00   0.50    0.15    --   99.00 -77.00   0.00   50
 19  ω     31.00  69.00   0.50    0.15    --   99.00 -61.00 -30.00   76
 20  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-180.00   50
 21  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-150.00   50
 22  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00-120.00   50
 23  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00   0.00   50
 24  ω    -26.00  15.00   0.50    0.13    --   45.87 -19.00   0.00   82
 25  ω     28.00  53.00   0.50    0.15    --   99.00 -45.00  90.00   50
 26  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00 120.00   50
 27  ω     27.00  52.00   0.50    0.15    --   99.00 -45.00 150.00   50
 28  ω     69.00 104.00   0.50    0.15    --   99.00 -94.00  30.00   70
 29  ω     23.00  52.00   0.50    0.13    --   45.87-117.00   2.00   58
 30  ω     29.00  55.00   0.50    0.15    --   99.00-125.00 -60.00   52
 31  ω     68.00 112.00   0.50    0.13    --   45.87-160.00-149.00   88
 32  ω     95.00 136.00   0.50    0.15    --   99.00-160.00-149.00   82
 33  ω     26.00  69.00   0.50    0.15    --   99.00 -94.00-150.00   86
 34  ω     73.00 112.00   0.50    0.15    --   99.00-125.00 -60.00   78
 35  ω     41.00 109.00   0.50    0.15    --   99.00-117.00   2.00  136
 36  ω     32.00  58.00   0.50    0.15    --   99.00 -94.00  30.00   52
 37  ω     82.00 107.00   0.50    0.15    --   99.00-106.00 142.58   50
 38  ω    -98.00 -73.00   0.50    0.13    --  -45.87 160.00-118.00   50
 39  ω    -86.00  -9.00   0.50    0.13    --  -45.87 117.00  89.00  154
 40  ω    -75.00 -50.00   0.50    0.15    --  -99.00 117.00  89.00   50
 41  ω   -135.00 -31.00   0.50    0.15    --  -99.00 160.00-118.00  208
 42  ω    -54.00 -29.00   0.50    0.15    --  -99.00 125.00-150.00   50
 43  ω   -112.00 -30.00   0.50    0.15    --  -99.00 125.00-180.00  164
 44  ω   -172.00-106.00   0.50    0.15    --  -99.00 -94.00 -30.00  132
 45  ω   -168.00-134.00   0.50    0.15    --  -99.00-125.00  60.00   68
 46  ω   -109.00 -81.00   0.50    0.15    --  -99.00-125.00  60.00   56
 47  ω   -146.00-105.00   0.50    0.15    --  -99.00-117.00   2.00   82
 48  ω   -155.00-129.00   0.50    0.15    --  -99.00-160.00-149.00   52
 49  ω    -82.00 -51.00   0.50    0.13    --  -45.87-160.00-149.00   62
 50  ω   -175.00 -95.00   0.50    0.15    --  -99.00 -15.00   0.00  160
 51  ω    -99.00 -22.00   0.50    0.13    --  -45.87 -77.00   0.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253868000
_diffrn_orient_matrix_UB_12      -0.0772243000
_diffrn_orient_matrix_UB_13      -0.0503028000
_diffrn_orient_matrix_UB_21      0.0007430000
_diffrn_orient_matrix_UB_22      0.0456940000
_diffrn_orient_matrix_UB_23      -0.0531401000
_diffrn_orient_matrix_UB_31      0.1263387000
_diffrn_orient_matrix_UB_32      -0.0005060000
_diffrn_orient_matrix_UB_33      0.0104475000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14487
_reflns_number_total             17881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.269
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.058
_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     993
_refine_ls_number_reflns         17881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.046
_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)+(0.0637P)²+1.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1250
_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 Ternary CH refined with riding coordinates:
 C9(H9), C18(H18), C22(H22), C29(H29), C42(H42), C46(H46), C55(H55), C63(H63),
 C67(H67), C73(H73), C77(H77), C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39),
  C40(H40), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57),
 C58(H58), C59(H59), C69(H69), C70(H70), C71(H71), C82(H82), C83(H83), C84(H84),
  C88(H88), C91(H91), C94(H94)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C90(H90A,H90B,
 H90C), C93(H93A,H93B,H93C)
;
_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
Pd1 Pd 0.60068(2) 0.80352(2) 0.86005(2) 0.04884(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48412(10) 0.86713(5) 0.79814(5) 0.0831(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72356(8) 0.74719(6) 0.92609(4) 0.0745(2) Uani 1 1 d . . . . .
N1 N 0.56494(18) 0.69557(13) 0.73032(10) 0.0416(5) Uani 1 1 d . . . . .
N2 N 0.48807(19) 0.64249(13) 0.79469(11) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.6376(2) 0.90136(16) 0.93458(13) 0.0596(7) Uani 1 1 d . . . . .
C00D C 0.5527(2) 0.70836(16) 0.79090(13) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.6831(3) 0.9706(2) 0.92978(17) 0.0707(10) Uani 1 1 d . . . . .
H1 H 0.699765 0.975512 0.891581 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7067(4) 1.0354(2) 0.9789(2) 0.0786(11) Uani 1 1 d . . . . .
C3 C 0.6780(4) 1.0265(2) 1.03406(19) 0.0780(11) Uani 1 1 d . . . . .
H3 H 0.691912 1.069495 1.067913 0.094 Uiso 1 1 calc R U . . .
C4 C 0.6292(3) 0.9556(2) 1.04053(17) 0.0651(9) Uani 1 1 d . . . . .
C5 C 0.5965(5) 0.9454(3) 1.1003(2) 0.0989(15) Uani 1 1 d . . . . .
H5A H 0.549386 0.895864 1.092037 0.148 Uiso 1 1 calc R U . . .
H5B H 0.556730 0.986229 1.112864 0.148 Uiso 1 1 calc R U . . .
H5C H 0.662525 0.947716 1.134123 0.148 Uiso 1 1 calc R U . . .
C6 C 0.6118(3) 0.8944(2) 0.98910(16) 0.0602(8) Uani 1 1 d . . . . .
H6 H 0.580365 0.845513 0.992275 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7605(6) 1.1122(3) 0.9707(3) 0.130(2) Uani 1 1 d . . . . .
H7A H 0.706656 1.146797 0.966749 0.195 Uiso 1 1 calc R U . . .
H7B H 0.786540 1.103924 0.932791 0.195 Uiso 1 1 calc R U . . .
H7C H 0.822520 1.134800 1.007424 0.195 Uiso 1 1 calc R U . . .
C8 C 0.8142(6) 0.6239(3) 0.7430(3) 0.1165(19) Uani 1 1 d . . . . .
H8A H 0.742872 0.599599 0.714095 0.175 Uiso 1 1 calc R U . . .
H8B H 0.838186 0.591432 0.772425 0.175 Uiso 1 1 calc R U . . .
H8C H 0.867989 0.630711 0.718982 0.175 Uiso 1 1 calc R U . . .
C9 C 0.8039(3) 0.7035(2) 0.78052(18) 0.0638(8) Uani 1 1 d . . . . .
H9 H 0.749791 0.694040 0.805086 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9127(4) 0.7442(4) 0.8283(3) 0.119(2) Uani 1 1 d . . . . .
H10A H 0.968430 0.753555 0.805966 0.179 Uiso 1 1 calc R U . . .
H10B H 0.937001 0.711984 0.857843 0.179 Uiso 1 1 calc R U . . .
H10C H 0.901876 0.792932 0.851418 0.179 Uiso 1 1 calc R U . . .
C11 C 0.7551(3) 0.75122(17) 0.73395(15) 0.0503(7) Uani 1 1 d . . . . .
C12 C 0.8262(3) 0.8004(2) 0.71241(19) 0.0659(9) Uani 1 1 d . . . . .
H12 H 0.903053 0.805531 0.729319 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7865(4) 0.8412(2) 0.6674(2) 0.0781(11) Uani 1 1 d . . . . .
H13 H 0.835865 0.873783 0.654147 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6743(4) 0.8341(2) 0.6420(2) 0.0761(11) Uani 1 1 d . . . . .
H14 H 0.648137 0.861579 0.610896 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5965(3) 0.78657(19) 0.66130(16) 0.0579(8) Uani 1 1 d . . . . .
C16 C 0.6398(2) 0.74645(16) 0.70795(13) 0.0446(6) Uani 1 1 d . . . . .
C17 C 0.4503(5) 0.7472(3) 0.5562(2) 0.1005(15) Uani 1 1 d . . . . .
H17A H 0.487269 0.783335 0.537219 0.151 Uiso 1 1 calc R U . . .
H17B H 0.371162 0.738494 0.536652 0.151 Uiso 1 1 calc R U . . .
H17C H 0.477757 0.698712 0.549532 0.151 Uiso 1 1 calc R U . . .
C18 C 0.4738(3) 0.7807(3) 0.62852(19) 0.0761(11) Uani 1 1 d . . . . .
H18 H 0.430308 0.745334 0.646562 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4340(4) 0.8605(3) 0.6380(2) 0.0985(15) Uani 1 1 d . . . . .
H19A H 0.445062 0.881123 0.682984 0.148 Uiso 1 1 calc R U . . .
H19B H 0.355959 0.854022 0.616241 0.148 Uiso 1 1 calc R U . . .
H19C H 0.476160 0.895787 0.620760 0.148 Uiso 1 1 calc R U . . .
C20 C 0.4607(2) 0.58974(17) 0.73628(14) 0.0489(7) Uani 1 1 d . . . . .
C21 C 0.5078(2) 0.62195(17) 0.69686(14) 0.0475(6) Uani 1 1 d . . . . .
C22 C 0.4792(3) 0.57507(18) 0.62877(15) 0.0544(7) Uani 1 1 d . . . . .
H22 H 0.515747 0.599273 0.600757 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5069(3) 0.49446(19) 0.63458(16) 0.0608(8) Uani 1 1 d . . . . .
C24 C 0.5712(3) 0.4535(2) 0.60149(19) 0.0734(10) Uani 1 1 d . . . . .
H24 H 0.606654 0.476266 0.575123 0.088 Uiso 1 1 calc R U . . .
C25 C 0.5818(4) 0.3783(3) 0.6082(2) 0.0914(13) Uani 1 1 d . . . . .
H25 H 0.625232 0.350843 0.586205 0.110 Uiso 1 1 calc R U . . .
C26 C 0.5303(5) 0.3440(3) 0.6460(3) 0.1008(15) Uani 1 1 d . . . . .
H26 H 0.539345 0.293664 0.650401 0.121 Uiso 1 1 calc R U . . .
C27 C 0.4624(4) 0.3848(2) 0.6791(2) 0.0891(13) Uani 1 1 d . . . . .
H27 H 0.423629 0.360703 0.703443 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4548(3) 0.4601(2) 0.67449(18) 0.0653(9) Uani 1 1 d . . . . .
C29 C 0.3844(3) 0.51219(19) 0.70581(16) 0.0608(8) Uani 1 1 d . . . . .
H29 H 0.349688 0.489587 0.735289 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3003(3) 0.5289(2) 0.64797(18) 0.0702(10) Uani 1 1 d . . . . .
C31 C 0.1849(3) 0.5104(3) 0.6336(2) 0.0933(15) Uani 1 1 d . . . . .
H31 H 0.151036 0.486748 0.660177 0.112 Uiso 1 1 calc R U . . .
C32 C 0.1207(4) 0.5281(4) 0.5787(3) 0.124(2) Uani 1 1 d . . . . .
H32 H 0.043143 0.517193 0.569226 0.149 Uiso 1 1 calc R U . . .
C33 C 0.1686(4) 0.5607(4) 0.5386(3) 0.117(2) Uani 1 1 d . . . . .
H33 H 0.123749 0.572292 0.502289 0.140 Uiso 1 1 calc R U . . .
C34 C 0.2852(4) 0.5771(3) 0.55131(19) 0.0852(12) Uani 1 1 d . . . . .
H34 H 0.318282 0.597409 0.522877 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3499(3) 0.5626(2) 0.60674(16) 0.0646(9) Uani 1 1 d . . . . .
C36 C 0.4577(3) 0.63184(18) 0.85230(14) 0.0508(7) Uani 1 1 d . . . . .
C37 C 0.5178(3) 0.5877(2) 0.89092(18) 0.0686(10) Uani 1 1 d . . . . .
C38 C 0.4918(4) 0.5844(3) 0.9480(2) 0.0929(15) Uani 1 1 d . . . . .
H38 H 0.529903 0.555538 0.974767 0.112 Uiso 1 1 calc R U . . .
C39 C 0.4120(5) 0.6222(3) 0.9660(2) 0.1002(16) Uani 1 1 d . . . . .
H39 H 0.397897 0.620154 1.005296 0.120 Uiso 1 1 calc R U . . .
C40 C 0.3526(4) 0.6629(3) 0.9270(2) 0.0853(12) Uani 1 1 d . . . . .
H40 H 0.297654 0.687750 0.939988 0.102 Uiso 1 1 calc R U . . .
C41 C 0.3722(3) 0.66824(19) 0.86799(16) 0.0596(8) Uani 1 1 d . . . . .
C42 C 0.2974(3) 0.7074(2) 0.82235(19) 0.0655(9) Uani 1 1 d . . . . .
H42 H 0.336504 0.719069 0.790713 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2697(5) 0.7834(3) 0.8550(3) 0.1105(17) Uani 1 1 d . . . . .
H43A H 0.218459 0.772387 0.879733 0.166 Uiso 1 1 calc R U . . .
H43B H 0.236046 0.810225 0.823063 0.166 Uiso 1 1 calc R U . . .
H43C H 0.337055 0.815631 0.882830 0.166 Uiso 1 1 calc R U . . .
C44 C 0.1899(3) 0.6508(3) 0.7865(2) 0.0799(11) Uani 1 1 d . . . . .
H44A H 0.207617 0.605107 0.762683 0.120 Uiso 1 1 calc R U . . .
H44B H 0.142574 0.675284 0.757598 0.120 Uiso 1 1 calc R U . . .
H44C H 0.151752 0.636373 0.816743 0.120 Uiso 1 1 calc R U . . .
C45 C 0.7121(4) 0.5522(4) 0.9257(4) 0.151(3) Uani 1 1 d . . . . .
H45A H 0.743332 0.606541 0.940701 0.226 Uiso 1 1 calc R U . . .
H45B H 0.765290 0.524596 0.910132 0.226 Uiso 1 1 calc R U . . .
H45C H 0.694687 0.531819 0.960302 0.226 Uiso 1 1 calc R U . . .
C46 C 0.6045(3) 0.5422(3) 0.8709(3) 0.0944(15) Uani 1 1 d . . . . .
H46 H 0.624194 0.560771 0.835091 0.113 Uiso 1 1 calc R U . . .
C47 C 0.5570(4) 0.4554(3) 0.8486(3) 0.1023(15) Uani 1 1 d . . . . .
H47A H 0.545486 0.434992 0.884493 0.153 Uiso 1 1 calc R U . . .
H47B H 0.608687 0.428571 0.830745 0.153 Uiso 1 1 calc R U . . .
H47C H 0.486976 0.447930 0.816590 0.153 Uiso 1 1 calc R U . . .
Pd2 Pd -0.02171(2) 0.76476(2) 0.39050(2) 0.05512(8) Uani 1 1 d . . . . .
Cl3 Cl 0.15961(8) 0.74027(6) 0.41826(5) 0.0783(3) Uani 1 1 d . . . . .
Cl4 Cl -0.20201(9) 0.78398(8) 0.36112(6) 0.0988(4) Uani 1 1 d . . . . .
N4 N 0.0647(2) 0.87491(14) 0.31959(11) 0.0491(6) Uani 1 1 d . . . . .
N5 N -0.00373(17) 0.76142(13) 0.25591(11) 0.0407(5) Uani 1 1 d . . . . .
N6 N -0.0470(3) 0.72914(18) 0.47362(15) 0.0711(8) Uani 1 1 d . . . . .
C010 C 0.2418(3) 0.8879(2) 0.21376(18) 0.0663(9) Uani 1 1 d . . . . .
C49 C 0.0313(3) 0.8634(2) 0.12896(15) 0.0569(8) Uani 1 1 d . . . . .
C50 C -0.0368(3) 0.8579(3) 0.06795(17) 0.0738(10) Uani 1 1 d . . . . .
H50 H -0.066256 0.809474 0.040666 0.089 Uiso 1 1 calc R U . . .
C51 C -0.0607(4) 0.9254(3) 0.0479(2) 0.0974(15) Uani 1 1 d . . . . .
H51 H -0.108069 0.922112 0.007467 0.117 Uiso 1 1 calc R U . . .
C52 C -0.0155(5) 0.9959(3) 0.0869(2) 0.1060(17) Uani 1 1 d . . . . .
H52 H -0.030925 1.040673 0.072430 0.127 Uiso 1 1 calc R U . . .
C53 C 0.0541(4) 1.0030(3) 0.1486(2) 0.0841(12) Uani 1 1 d . . . . .
H53 H 0.084953 1.051756 0.175029 0.101 Uiso 1 1 calc R U . . .
C54 C 0.0757(3) 0.9364(2) 0.16908(16) 0.0614(8) Uani 1 1 d . . . . .
C55 C 0.1539(3) 0.9324(2) 0.23379(15) 0.0578(8) Uani 1 1 d . . . . .
H55 H 0.185005 0.983389 0.262720 0.069 Uiso 1 1 calc R U . . .
C56 C 0.3552(4) 0.9161(4) 0.2281(3) 0.1028(16) Uani 1 1 d . . . . .
H56 H 0.384999 0.966184 0.252343 0.123 Uiso 1 1 calc R U . . .
C57 C 0.4233(4) 0.8673(5) 0.2053(4) 0.137(3) Uani 1 1 d . . . . .
H57 H 0.499870 0.884787 0.215535 0.164 Uiso 1 1 calc R U . . .
C58 C 0.3809(4) 0.7952(5) 0.1686(3) 0.130(2) Uani 1 1 d . . . . .
H58 H 0.428706 0.763888 0.154389 0.156 Uiso 1 1 calc R U . . .
C59 C 0.2663(3) 0.7669(3) 0.1518(2) 0.0886(13) Uani 1 1 d . . . . .
H59 H 0.236895 0.717683 0.125691 0.106 Uiso 1 1 calc R U . . .
C60 C 0.1979(3) 0.8140(2) 0.17486(17) 0.0623(8) Uani 1 1 d . . . . .
C61 C 0.0865(2) 0.87744(17) 0.26124(14) 0.0474(6) Uani 1 1 d . . . . .
C62 C 0.0447(2) 0.80787(16) 0.22236(13) 0.0426(6) Uani 1 1 d . . . . .
C63 C 0.0699(2) 0.79541(19) 0.15783(14) 0.0501(7) Uani 1 1 d . . . . .
H63 H 0.037718 0.743837 0.130169 0.060 Uiso 1 1 calc R U . . .
C64 C -0.0715(2) 0.68514(16) 0.22639(14) 0.0454(6) Uani 1 1 d . . . . .
C65 C -0.0261(3) 0.61832(19) 0.23382(18) 0.0600(8) Uani 1 1 d . . . . .
C66 C 0.1624(4) 0.5952(3) 0.2235(3) 0.1028(15) Uani 1 1 d . . . . .
H66A H 0.130485 0.544096 0.197636 0.154 Uiso 1 1 calc R U . . .
H66B H 0.237688 0.595060 0.247294 0.154 Uiso 1 1 calc R U . . .
H66C H 0.162788 0.631889 0.196424 0.154 Uiso 1 1 calc R U . . .
C67 C 0.0933(3) 0.6182(2) 0.2699(2) 0.0709(10) Uani 1 1 d . . . . .
H67 H 0.125430 0.671319 0.294336 0.085 Uiso 1 1 calc R U . . .
C68 C 0.0991(4) 0.5644(3) 0.3176(3) 0.0938(14) Uani 1 1 d . . . . .
H68A H 0.055965 0.580305 0.346946 0.141 Uiso 1 1 calc R U . . .
H68B H 0.175516 0.567536 0.341139 0.141 Uiso 1 1 calc R U . . .
H68C H 0.069357 0.511671 0.294654 0.141 Uiso 1 1 calc R U . . .
C69 C -0.0943(4) 0.5467(2) 0.2032(3) 0.0871(13) Uani 1 1 d . . . . .
H69 H -0.066574 0.500904 0.207682 0.105 Uiso 1 1 calc R U . . .
C70 C -0.2006(4) 0.5427(2) 0.1670(2) 0.0905(14) Uani 1 1 d . . . . .
H70 H -0.245051 0.494467 0.147486 0.109 Uiso 1 1 calc R U . . .
C71 C -0.2424(3) 0.6093(2) 0.1592(2) 0.0763(11) Uani 1 1 d . . . . .
H71 H -0.315064 0.605444 0.134104 0.092 Uiso 1 1 calc R U . . .
C72 C -0.1795(2) 0.68225(19) 0.18777(16) 0.0555(7) Uani 1 1 d . . . . .
C73 C -0.2279(3) 0.7530(2) 0.1734(2) 0.0723(10) Uani 1 1 d . . . . .
H73 H -0.172251 0.799275 0.196614 0.087 Uiso 1 1 calc R U . . .
C74 C -0.2525(4) 0.7514(4) 0.1018(3) 0.1129(19) Uani 1 1 d . . . . .
H74A H -0.323260 0.718809 0.079756 0.169 Uiso 1 1 calc R U . . .
H74B H -0.194672 0.731007 0.085356 0.169 Uiso 1 1 calc R U . . .
H74C H -0.255244 0.803263 0.095131 0.169 Uiso 1 1 calc R U . . .
C75 C -0.3348(4) 0.7595(3) 0.1953(3) 0.1053(16) Uani 1 1 d . . . . .
H75A H -0.358024 0.808195 0.189987 0.158 Uiso 1 1 calc R U . . .
H75B H -0.320346 0.756852 0.239642 0.158 Uiso 1 1 calc R U . . .
H75C H -0.392831 0.717385 0.169865 0.158 Uiso 1 1 calc R U . . .
C76 C 0.3352(7) 0.9061(4) 0.4826(3) 0.181(4) Uani 1 1 d . . . . .
H76A H 0.371640 0.953912 0.512502 0.271 Uiso 1 1 calc R U . . .
H76B H 0.389189 0.872622 0.477700 0.271 Uiso 1 1 calc R U . . .
H76C H 0.278682 0.880718 0.498352 0.271 Uiso 1 1 calc R U . . .
C77 C 0.2795(4) 0.9239(3) 0.4159(2) 0.1042(18) Uani 1 1 d . . . . .
H77 H 0.252836 0.874245 0.384519 0.125 Uiso 1 1 calc R U . . .
C78 C 0.3695(5) 0.9702(4) 0.3960(3) 0.121(2) Uani 1 1 d . . . . .
H78A H 0.339085 0.978897 0.353910 0.181 Uiso 1 1 calc R U . . .
H78B H 0.430228 0.941643 0.395382 0.181 Uiso 1 1 calc R U . . .
H78C H 0.396313 1.019314 0.425955 0.181 Uiso 1 1 calc R U . . .
C79 C 0.1831(4) 0.9649(2) 0.41705(18) 0.0809(12) Uani 1 1 d . . . . .
C80 C 0.0801(3) 0.94288(19) 0.37158(15) 0.0630(9) Uani 1 1 d . . . . .
C81 C -0.0100(4) 0.9840(2) 0.3718(2) 0.0773(11) Uani 1 1 d . . . . .
C82 C 0.0070(6) 1.0490(3) 0.4211(3) 0.1073(17) Uani 1 1 d . . . . .
H82 H -0.050279 1.077776 0.423124 0.129 Uiso 1 1 calc R U . . .
C83 C 0.1078(7) 1.0712(3) 0.4669(3) 0.126(2) Uani 1 1 d . . . . .
H83 H 0.116744 1.114588 0.499752 0.151 Uiso 1 1 calc R U . . .
C84 C 0.1950(6) 1.0320(3) 0.4659(2) 0.114(2) Uani 1 1 d . . . . .
H84 H 0.262501 1.049209 0.497368 0.136 Uiso 1 1 calc R U . . .
C85 C -0.1093(5) 1.0103(4) 0.2687(3) 0.128(2) Uani 1 1 d . . . . .
H85A H -0.178548 0.996880 0.235573 0.192 Uiso 1 1 calc R U . . .
H85B H -0.049084 0.998080 0.250590 0.192 Uiso 1 1 calc R U . . .
H85C H -0.096519 1.065079 0.287415 0.192 Uiso 1 1 calc R U . . .
C86 C -0.1151(4) 0.9644(3) 0.3201(3) 0.0937(14) Uani 1 1 d . . . . .
H86 H -0.124461 0.908983 0.300171 0.112 Uiso 1 1 calc R U . . .
C87 C -0.2205(6) 0.9776(4) 0.3434(4) 0.148(3) Uani 1 1 d . . . . .
H87A H -0.207585 1.028713 0.370475 0.222 Uiso 1 1 calc R U . . .
H87B H -0.235988 0.939262 0.367179 0.222 Uiso 1 1 calc R U . . .
H87C H -0.283229 0.973160 0.307026 0.222 Uiso 1 1 calc R U . . .
C88 C 0.0361(4) 0.7476(3) 0.52752(19) 0.0804(11) Uani 1 1 d . . . . .
H88 H 0.104365 0.773991 0.526682 0.096 Uiso 1 1 calc R U . . .
C89 C 0.0261(5) 0.7293(3) 0.5847(2) 0.0955(15) Uani 1 1 d . . . . .
C90 C 0.1261(6) 0.7519(5) 0.6437(3) 0.141(3) Uani 1 1 d . . . . .
H90A H 0.164928 0.708468 0.647116 0.212 Uiso 1 1 calc R U . . .
H90B H 0.100740 0.766287 0.681354 0.212 Uiso 1 1 calc R U . . .
H90C H 0.175843 0.795170 0.639721 0.212 Uiso 1 1 calc R U . . .
C91 C -0.0774(6) 0.6912(3) 0.5836(3) 0.1034(17) Uani 1 1 d . . . . .
H91 H -0.088040 0.678329 0.621063 0.124 Uiso 1 1 calc R U . . .
C92 C -0.1644(5) 0.6716(3) 0.5297(3) 0.0995(16) Uani 1 1 d . . . . .
C93 C -0.2787(6) 0.6321(4) 0.5276(3) 0.151(3) Uani 1 1 d . . . . .
H93A H -0.294216 0.580966 0.500350 0.226 Uiso 1 1 calc R U . . .
H93B H -0.333676 0.662080 0.511001 0.226 Uiso 1 1 calc R U . . .
H93C H -0.281306 0.627893 0.570129 0.226 Uiso 1 1 calc R U . . .
C94 C -0.1457(4) 0.6925(2) 0.4744(2) 0.0844(12) Uani 1 1 d . . . . .
H94 H -0.204045 0.680495 0.437054 0.101 Uiso 1 1 calc R U . . .
C96 C 0.0096(2) 0.80276(17) 0.31684(14) 0.0463(6) Uani 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 Cl1 2.2869(10) . ?
Pd1 Cl2 2.2962(9) . ?
Pd1 N3 2.078(3) . ?
Pd1 C00D 1.976(3) . ?
N1 C00D 1.359(3) . ?
N1 C16 1.456(4) . ?
N1 C21 1.390(3) . ?
N2 C00D 1.368(4) . ?
N2 C20 1.385(3) . ?
N2 C36 1.446(4) . ?
N3 C1 1.324(4) . ?
N3 C6 1.338(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C2 C3 1.376(6) . ?
C2 C7 1.508(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 C5 1.503(5) . ?
C4 C6 1.372(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.535(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.510(6) . ?
C9 C11 1.507(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.396(5) . ?
C11 C16 1.402(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.405(5) . ?
C15 C16 1.393(4) . ?
C15 C18 1.511(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.536(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.547(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.333(4) . ?
C20 C29 1.516(4) . ?
C21 C22 1.510(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.528(5) . ?
C22 C35 1.547(5) . ?
C23 C24 1.387(5) . ?
C23 C28 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(6) . ?
C28 C29 1.532(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.542(5) . ?
C30 C31 1.386(5) . ?
C30 C35 1.396(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(6) . ?
C36 C37 1.402(5) . ?
C36 C41 1.390(5) . ?
C37 C38 1.380(6) . ?
C37 C46 1.522(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(5) . ?
C41 C42 1.522(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.524(5) . ?
C42 C44 1.523(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.542(7) . ?
C46 H46 0.9800 . ?
C46 C47 1.527(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Pd2 Cl3 2.3127(10) . ?
Pd2 Cl4 2.2723(11) . ?
Pd2 N6 2.122(3) . ?
Pd2 C96 1.969(3) . ?
N4 C61 1.383(4) . ?
N4 C80 1.460(4) . ?
N4 C96 1.364(4) . ?
N5 C62 1.383(3) . ?
N5 C64 1.454(3) . ?
N5 C96 1.366(4) . ?
N6 C88 1.334(5) . ?
N6 C94 1.331(5) . ?
C010 C55 1.525(5) . ?
C010 C56 1.386(5) . ?
C010 C60 1.395(5) . ?
C49 C50 1.385(5) . ?
C49 C54 1.393(5) . ?
C49 C63 1.534(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.352(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.399(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(5) . ?
C54 C55 1.539(4) . ?
C55 H55 0.9800 . ?
C55 C61 1.515(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.350(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.396(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(6) . ?
C60 C63 1.533(4) . ?
C61 C62 1.332(4) . ?
C62 C63 1.510(4) . ?
C63 H63 0.9800 . ?
C64 C65 1.389(4) . ?
C64 C72 1.400(4) . ?
C65 C67 1.512(5) . ?
C65 C69 1.397(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.518(6) . ?
C67 H67 0.9800 . ?
C67 C68 1.538(6) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C70 1.361(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.365(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(5) . ?
C72 C73 1.503(5) . ?
C73 H73 0.9800 . ?
C73 C74 1.527(6) . ?
C73 C75 1.534(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C77 1.570(6) . ?
C77 H77 0.9800 . ?
C77 C78 1.512(8) . ?
C77 C79 1.480(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.389(5) . ?
C79 C84 1.416(7) . ?
C80 C81 1.410(6) . ?
C81 C82 1.386(6) . ?
C81 C86 1.472(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.373(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.360(9) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.521(8) . ?
C86 H86 0.9800 . ?
C86 C87 1.551(7) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88 0.9300 . ?
C88 C89 1.386(6) . ?
C89 C90 1.523(8) . ?
C89 C91 1.381(8) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9300 . ?
C91 C92 1.359(8) . ?
C92 C93 1.503(8) . ?
C92 C94 1.398(6) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 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
Cl1 Pd1 Cl2 176.38(4) . . ?
N3 Pd1 Cl1 88.82(9) . . ?
N3 Pd1 Cl2 87.84(8) . . ?
C00D Pd1 Cl1 89.94(8) . . ?
C00D Pd1 Cl2 93.51(8) . . ?
C00D Pd1 N3 174.91(11) . . ?
C00D N1 C16 124.5(2) . . ?
C00D N1 C21 109.2(2) . . ?
C21 N1 C16 125.7(2) . . ?
C00D N2 C20 109.2(2) . . ?
C00D N2 C36 123.5(2) . . ?
C20 N2 C36 127.3(2) . . ?
C1 N3 Pd1 122.7(2) . . ?
C1 N3 C6 118.8(3) . . ?
C6 N3 Pd1 118.5(2) . . ?
N1 C00D Pd1 129.9(2) . . ?
N1 C00D N2 106.1(2) . . ?
N2 C00D Pd1 123.8(2) . . ?
N3 C1 H1 118.7 . . ?
N3 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 117.1(4) . . ?
C1 C2 C7 120.0(4) . . ?
C3 C2 C7 122.8(4) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 122.3(4) . . ?
C6 C4 C3 116.2(3) . . ?
C6 C4 C5 121.5(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 . . ?
N3 C6 C4 123.4(3) . . ?
N3 C6 H6 118.3 . . ?
C4 C6 H6 118.3 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C8 C9 H9 107.1 . . ?
C10 C9 C8 112.3(4) . . ?
C10 C9 H9 107.1 . . ?
C11 C9 C8 109.2(3) . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 113.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 119.7(3) . . ?
C12 C11 C16 116.9(3) . . ?
C16 C11 C9 123.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C18 118.0(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 C18 125.3(3) . . ?
C11 C16 N1 117.4(2) . . ?
C15 C16 N1 120.2(3) . . ?
C15 C16 C11 122.4(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C15 C18 C17 110.2(4) . . ?
C15 C18 H18 108.6 . . ?
C15 C18 C19 112.3(4) . . ?
C17 C18 H18 108.6 . . ?
C17 C18 C19 108.5(3) . . ?
C19 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C29 136.6(3) . . ?
C21 C20 N2 107.8(2) . . ?
C21 C20 C29 115.2(3) . . ?
N1 C21 C22 136.7(3) . . ?
C20 C21 N1 107.8(2) . . ?
C20 C21 C22 115.2(3) . . ?
C21 C22 H22 114.0 . . ?
C21 C22 C23 105.3(3) . . ?
C21 C22 C35 104.0(2) . . ?
C23 C22 H22 114.0 . . ?
C23 C22 C35 104.5(3) . . ?
C35 C22 H22 114.0 . . ?
C24 C23 C22 126.0(3) . . ?
C24 C23 C28 120.0(4) . . ?
C28 C23 C22 113.9(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C29 113.3(3) . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 C29 126.0(4) . . ?
C20 C29 C28 105.7(3) . . ?
C20 C29 H29 114.2 . . ?
C20 C29 C30 104.1(3) . . ?
C28 C29 H29 114.2 . . ?
C28 C29 C30 103.3(3) . . ?
C30 C29 H29 114.2 . . ?
C31 C30 C29 125.8(4) . . ?
C31 C30 C35 120.0(4) . . ?
C35 C30 C29 114.1(3) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C22 112.6(3) . . ?
C34 C35 C22 126.7(4) . . ?
C34 C35 C30 120.6(4) . . ?
C37 C36 N2 119.0(3) . . ?
C41 C36 N2 118.1(3) . . ?
C41 C36 C37 122.9(3) . . ?
C36 C37 C46 122.7(3) . . ?
C38 C37 C36 116.9(4) . . ?
C38 C37 C46 120.3(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 116.4(4) . . ?
C36 C41 C42 122.9(3) . . ?
C40 C41 C42 120.6(4) . . ?
C41 C42 H42 107.8 . . ?
C41 C42 C43 114.0(4) . . ?
C41 C42 C44 109.3(3) . . ?
C43 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 109.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C37 C46 C45 112.7(5) . . ?
C37 C46 H46 108.5 . . ?
C37 C46 C47 110.6(4) . . ?
C45 C46 H46 108.5 . . ?
C47 C46 C45 107.9(4) . . ?
C47 C46 H46 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl4 Pd2 Cl3 177.80(5) . . ?
N6 Pd2 Cl3 88.98(10) . . ?
N6 Pd2 Cl4 90.96(10) . . ?
C96 Pd2 Cl3 89.12(9) . . ?
C96 Pd2 Cl4 91.05(9) . . ?
C96 Pd2 N6 176.44(13) . . ?
C61 N4 C80 124.5(2) . . ?
C96 N4 C61 109.6(2) . . ?
C96 N4 C80 125.0(2) . . ?
C62 N5 C64 123.5(2) . . ?
C96 N5 C62 109.3(2) . . ?
C96 N5 C64 126.6(2) . . ?
C88 N6 Pd2 119.3(3) . . ?
C94 N6 Pd2 121.7(3) . . ?
C94 N6 C88 118.9(4) . . ?
C56 C010 C55 125.9(4) . . ?
C56 C010 C60 120.0(4) . . ?
C60 C010 C55 113.9(3) . . ?
C50 C49 C54 119.7(3) . . ?
C50 C49 C63 126.3(3) . . ?
C54 C49 C63 113.9(3) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(4) . . ?
C54 C53 H53 120.8 . . ?
C49 C54 C55 113.2(3) . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 C55 126.0(3) . . ?
C010 C55 C54 102.9(3) . . ?
C010 C55 H55 114.0 . . ?
C54 C55 H55 114.0 . . ?
C61 C55 C010 105.5(3) . . ?
C61 C55 C54 105.3(2) . . ?
C61 C55 H55 114.0 . . ?
C010 C56 H56 120.9 . . ?
C010 C56 C57 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.7(5) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.0(5) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.1(5) . . ?
C60 C59 H59 120.9 . . ?
C010 C60 C63 113.3(3) . . ?
C59 C60 C010 121.0(3) . . ?
C59 C60 C63 125.5(4) . . ?
N4 C61 C55 137.6(3) . . ?
C62 C61 N4 107.5(2) . . ?
C62 C61 C55 114.3(3) . . ?
N5 C62 C63 135.5(3) . . ?
C61 C62 N5 108.0(2) . . ?
C61 C62 C63 116.1(3) . . ?
C49 C63 H63 114.3 . . ?
C60 C63 C49 104.1(3) . . ?
C60 C63 H63 114.3 . . ?
C62 C63 C49 105.0(3) . . ?
C62 C63 C60 103.7(2) . . ?
C62 C63 H63 114.3 . . ?
C65 C64 N5 119.9(3) . . ?
C65 C64 C72 122.2(3) . . ?
C72 C64 N5 117.7(3) . . ?
C64 C65 C67 124.4(3) . . ?
C64 C65 C69 117.4(3) . . ?
C69 C65 C67 118.1(3) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C65 C67 C66 110.7(4) . . ?
C65 C67 H67 107.9 . . ?
C65 C67 C68 111.6(3) . . ?
C66 C67 H67 107.9 . . ?
C66 C67 C68 110.7(4) . . ?
C68 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69 119.4 . . ?
C70 C69 C65 121.1(4) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.3(4) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 121.7(3) . . ?
C72 C71 H71 119.1 . . ?
C64 C72 C73 124.0(3) . . ?
C71 C72 C64 117.1(3) . . ?
C71 C72 C73 118.9(3) . . ?
C72 C73 H73 108.2 . . ?
C72 C73 C74 110.3(4) . . ?
C72 C73 C75 112.0(4) . . ?
C74 C73 H73 108.2 . . ?
C74 C73 C75 109.6(3) . . ?
C75 C73 H73 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
C76 C77 H77 108.2 . . ?
C78 C77 C76 107.5(5) . . ?
C78 C77 H77 108.2 . . ?
C79 C77 C76 112.9(6) . . ?
C79 C77 H77 108.2 . . ?
C79 C77 C78 111.8(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C77 123.9(4) . . ?
C80 C79 C84 116.8(5) . . ?
C84 C79 C77 119.3(4) . . ?
C79 C80 N4 118.6(4) . . ?
C79 C80 C81 123.5(4) . . ?
C81 C80 N4 117.9(3) . . ?
C80 C81 C86 123.0(4) . . ?
C82 C81 C80 116.9(5) . . ?
C82 C81 C86 120.0(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(6) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.4(5) . . ?
C84 C83 H83 118.8 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 120.0(5) . . ?
C83 C84 H84 120.0 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C81 C86 C85 110.7(4) . . ?
C81 C86 H86 107.7 . . ?
C81 C86 C87 114.1(5) . . ?
C85 C86 H86 107.7 . . ?
C85 C86 C87 108.8(5) . . ?
C87 C86 H86 107.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 H88 118.3 . . ?
N6 C88 C89 123.4(5) . . ?
C89 C88 H88 118.3 . . ?
C88 C89 C90 119.6(5) . . ?
C91 C89 C88 115.9(5) . . ?
C91 C89 C90 124.4(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91 118.7 . . ?
C92 C91 C89 122.5(4) . . ?
C92 C91 H91 118.7 . . ?
C91 C92 C93 123.6(5) . . ?
C91 C92 C94 117.1(5) . . ?
C94 C92 C93 119.3(6) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N6 C94 C92 122.1(5) . . ?
N6 C94 H94 118.9 . . ?
C92 C94 H94 118.9 . . ?
N4 C96 Pd2 125.4(2) . . ?
N4 C96 N5 105.6(2) . . ?
N5 C96 Pd2 128.4(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 N3 C1 C2 179.5(3) . . . . ?
Pd1 N3 C6 C4 -177.9(3) . . . . ?
N1 C21 C22 C23 133.6(4) . . . . ?
N1 C21 C22 C35 -116.7(4) . . . . ?
N2 C20 C21 N1 -0.3(3) . . . . ?
N2 C20 C21 C22 -175.3(3) . . . . ?
N2 C20 C29 C28 -133.8(4) . . . . ?
N2 C20 C29 C30 117.8(4) . . . . ?
N2 C36 C37 C38 174.9(3) . . . . ?
N2 C36 C37 C46 -7.6(5) . . . . ?
N2 C36 C41 C40 -174.0(3) . . . . ?
N2 C36 C41 C42 10.2(4) . . . . ?
N3 C1 C2 C3 -1.8(7) . . . . ?
N3 C1 C2 C7 178.9(5) . . . . ?
C00D N1 C16 C11 67.4(4) . . . . ?
C00D N1 C16 C15 -114.2(3) . . . . ?
C00D N1 C21 C20 0.1(3) . . . . ?
C00D N1 C21 C22 173.6(3) . . . . ?
C00D N2 C20 C21 0.3(3) . . . . ?
C00D N2 C20 C29 -172.0(4) . . . . ?
C00D N2 C36 C37 -99.7(4) . . . . ?
C00D N2 C36 C41 78.2(4) . . . . ?
C1 N3 C6 C4 0.5(6) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C2 C3 C4 C6 0.5(6) . . . . ?
C3 C4 C6 N3 -1.3(6) . . . . ?
C5 C4 C6 N3 178.6(4) . . . . ?
C6 N3 C1 C2 1.1(6) . . . . ?
C7 C2 C3 C4 -179.8(5) . . . . ?
C8 C9 C11 C12 -91.4(4) . . . . ?
C8 C9 C11 C16 85.5(4) . . . . ?
C9 C11 C12 C13 176.0(4) . . . . ?
C9 C11 C16 N1 3.3(4) . . . . ?
C9 C11 C16 C15 -175.0(3) . . . . ?
C10 C9 C11 C12 35.0(5) . . . . ?
C10 C9 C11 C16 -148.1(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C11 C16 N1 -179.7(3) . . . . ?
C12 C11 C16 C15 1.9(5) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C18 -178.0(4) . . . . ?
C14 C15 C16 N1 -179.6(3) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C14 C15 C18 C17 60.6(5) . . . . ?
C14 C15 C18 C19 -60.5(5) . . . . ?
C16 N1 C00D Pd1 14.4(4) . . . . ?
C16 N1 C00D N2 -171.5(2) . . . . ?
C16 N1 C21 C20 171.6(3) . . . . ?
C16 N1 C21 C22 -15.0(5) . . . . ?
C16 C11 C12 C13 -1.1(5) . . . . ?
C16 C15 C18 C17 -117.1(4) . . . . ?
C16 C15 C18 C19 121.8(4) . . . . ?
C18 C15 C16 N1 -1.9(5) . . . . ?
C18 C15 C16 C11 176.4(3) . . . . ?
C20 N2 C00D Pd1 174.3(2) . . . . ?
C20 N2 C00D N1 -0.2(3) . . . . ?
C20 N2 C36 C37 78.7(4) . . . . ?
C20 N2 C36 C41 -103.4(4) . . . . ?
C20 C21 C22 C23 -53.3(4) . . . . ?
C20 C21 C22 C35 56.4(4) . . . . ?
C20 C29 C30 C31 -129.3(4) . . . . ?
C20 C29 C30 C35 53.6(4) . . . . ?
C21 N1 C00D Pd1 -174.0(2) . . . . ?
C21 N1 C00D N2 0.1(3) . . . . ?
C21 N1 C16 C11 -102.8(3) . . . . ?
C21 N1 C16 C15 75.6(4) . . . . ?
C21 C20 C29 C28 54.4(4) . . . . ?
C21 C20 C29 C30 -54.1(4) . . . . ?
C21 C22 C23 C24 -129.8(3) . . . . ?
C21 C22 C23 C28 54.4(3) . . . . ?
C21 C22 C35 C30 -54.6(4) . . . . ?
C21 C22 C35 C34 129.3(4) . . . . ?
C22 C23 C24 C25 -175.0(4) . . . . ?
C22 C23 C28 C27 173.1(4) . . . . ?
C22 C23 C28 C29 -2.2(4) . . . . ?
C23 C22 C35 C30 55.6(4) . . . . ?
C23 C22 C35 C34 -120.5(4) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C23 C28 C29 C20 -51.4(4) . . . . ?
C23 C28 C29 C30 57.6(3) . . . . ?
C24 C23 C28 C27 -3.0(6) . . . . ?
C24 C23 C28 C29 -178.3(3) . . . . ?
C24 C25 C26 C27 0.9(8) . . . . ?
C25 C26 C27 C28 -3.3(7) . . . . ?
C26 C27 C28 C23 4.3(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C27 C28 C29 C20 133.6(4) . . . . ?
C27 C28 C29 C30 -117.4(4) . . . . ?
C28 C23 C24 C25 0.6(6) . . . . ?
C28 C29 C30 C31 120.5(4) . . . . ?
C28 C29 C30 C35 -56.6(4) . . . . ?
C29 C20 C21 N1 173.9(3) . . . . ?
C29 C20 C21 C22 -1.1(4) . . . . ?
C29 C30 C31 C32 -178.6(4) . . . . ?
C29 C30 C35 C22 0.3(4) . . . . ?
C29 C30 C35 C34 176.7(3) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
C31 C30 C35 C22 -177.0(3) . . . . ?
C31 C30 C35 C34 -0.6(6) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 C35 -2.8(8) . . . . ?
C33 C34 C35 C22 178.7(4) . . . . ?
C33 C34 C35 C30 2.8(6) . . . . ?
C35 C22 C23 C24 120.9(4) . . . . ?
C35 C22 C23 C28 -54.9(4) . . . . ?
C35 C30 C31 C32 -1.7(7) . . . . ?
C36 N2 C00D Pd1 -7.1(4) . . . . ?
C36 N2 C00D N1 178.4(3) . . . . ?
C36 N2 C20 C21 -178.3(3) . . . . ?
C36 N2 C20 C29 9.4(6) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C36 C37 C46 C45 135.6(4) . . . . ?
C36 C37 C46 C47 -103.4(4) . . . . ?
C36 C41 C42 C43 -140.5(4) . . . . ?
C36 C41 C42 C44 96.1(4) . . . . ?
C37 C36 C41 C40 3.8(5) . . . . ?
C37 C36 C41 C42 -172.0(3) . . . . ?
C37 C38 C39 C40 1.9(8) . . . . ?
C38 C37 C46 C45 -46.9(6) . . . . ?
C38 C37 C46 C47 74.0(5) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C36 -1.9(6) . . . . ?
C39 C40 C41 C42 174.0(4) . . . . ?
C40 C41 C42 C43 43.8(5) . . . . ?
C40 C41 C42 C44 -79.6(4) . . . . ?
C41 C36 C37 C38 -2.9(5) . . . . ?
C41 C36 C37 C46 174.6(4) . . . . ?
C46 C37 C38 C39 -177.7(5) . . . . ?
Pd2 N6 C88 C89 177.6(4) . . . . ?
Pd2 N6 C94 C92 -177.4(3) . . . . ?
N4 C61 C62 N5 0.2(3) . . . . ?
N4 C61 C62 C63 -174.0(2) . . . . ?
N4 C80 C81 C82 -179.1(4) . . . . ?
N4 C80 C81 C86 -3.9(5) . . . . ?
N5 C62 C63 C49 134.4(3) . . . . ?
N5 C62 C63 C60 -116.7(3) . . . . ?
N5 C64 C65 C67 -1.8(5) . . . . ?
N5 C64 C65 C69 -178.6(3) . . . . ?
N5 C64 C72 C71 179.1(3) . . . . ?
N5 C64 C72 C73 2.0(5) . . . . ?
N6 C88 C89 C90 179.3(5) . . . . ?
N6 C88 C89 C91 -1.0(7) . . . . ?
C010 C55 C61 N4 116.9(4) . . . . ?
C010 C55 C61 C62 -53.7(3) . . . . ?
C010 C56 C57 C58 1.8(10) . . . . ?
C010 C60 C63 C49 54.1(4) . . . . ?
C010 C60 C63 C62 -55.5(4) . . . . ?
C49 C50 C51 C52 1.8(7) . . . . ?
C49 C54 C55 C010 56.8(3) . . . . ?
C49 C54 C55 C61 -53.5(4) . . . . ?
C50 C49 C54 C53 -0.9(6) . . . . ?
C50 C49 C54 C55 -177.2(3) . . . . ?
C50 C49 C63 C60 121.1(4) . . . . ?
C50 C49 C63 C62 -130.3(3) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C52 C53 C54 -0.1(8) . . . . ?
C52 C53 C54 C49 1.3(7) . . . . ?
C52 C53 C54 C55 177.1(4) . . . . ?
C53 C54 C55 C010 -119.3(4) . . . . ?
C53 C54 C55 C61 130.4(4) . . . . ?
C54 C49 C50 C51 -0.6(6) . . . . ?
C54 C49 C63 C60 -55.8(4) . . . . ?
C54 C49 C63 C62 52.8(3) . . . . ?
C54 C55 C61 N4 -134.7(4) . . . . ?
C54 C55 C61 C62 54.7(4) . . . . ?
C55 C010 C56 C57 -179.4(5) . . . . ?
C55 C010 C60 C59 178.9(3) . . . . ?
C55 C010 C60 C63 3.1(4) . . . . ?
C55 C61 C62 N5 173.6(2) . . . . ?
C55 C61 C62 C63 -0.6(4) . . . . ?
C56 C010 C55 C54 117.9(4) . . . . ?
C56 C010 C55 C61 -131.9(4) . . . . ?
C56 C010 C60 C59 2.0(6) . . . . ?
C56 C010 C60 C63 -173.8(4) . . . . ?
C56 C57 C58 C59 0.5(12) . . . . ?
C57 C58 C59 C60 -1.5(10) . . . . ?
C58 C59 C60 C010 0.2(7) . . . . ?
C58 C59 C60 C63 175.5(5) . . . . ?
C59 C60 C63 C49 -121.5(4) . . . . ?
C59 C60 C63 C62 128.9(4) . . . . ?
C60 C010 C55 C54 -58.7(4) . . . . ?
C60 C010 C55 C61 51.5(4) . . . . ?
C60 C010 C56 C57 -3.0(7) . . . . ?
C61 N4 C80 C79 -90.0(4) . . . . ?
C61 N4 C80 C81 88.3(4) . . . . ?
C61 N4 C96 Pd2 170.9(2) . . . . ?
C61 N4 C96 N5 -0.9(3) . . . . ?
C61 C62 C63 C49 -53.6(3) . . . . ?
C61 C62 C63 C60 55.3(4) . . . . ?
C62 N5 C64 C65 102.5(3) . . . . ?
C62 N5 C64 C72 -73.6(4) . . . . ?
C62 N5 C96 Pd2 -170.5(2) . . . . ?
C62 N5 C96 N4 1.0(3) . . . . ?
C63 C49 C50 C51 -177.4(4) . . . . ?
C63 C49 C54 C53 176.2(3) . . . . ?
C63 C49 C54 C55 -0.1(4) . . . . ?
C64 N5 C62 C61 171.0(2) . . . . ?
C64 N5 C62 C63 -16.5(5) . . . . ?
C64 N5 C96 Pd2 18.1(4) . . . . ?
C64 N5 C96 N4 -170.5(2) . . . . ?
C64 C65 C67 C66 -105.1(4) . . . . ?
C64 C65 C67 C68 131.2(4) . . . . ?
C64 C65 C69 C70 0.7(7) . . . . ?
C64 C72 C73 C74 116.5(4) . . . . ?
C64 C72 C73 C75 -121.1(4) . . . . ?
C65 C64 C72 C71 3.1(5) . . . . ?
C65 C64 C72 C73 -174.0(3) . . . . ?
C65 C69 C70 C71 0.8(8) . . . . ?
C67 C65 C69 C70 -176.3(4) . . . . ?
C69 C65 C67 C66 71.7(5) . . . . ?
C69 C65 C67 C68 -52.0(5) . . . . ?
C69 C70 C71 C72 -0.4(8) . . . . ?
C70 C71 C72 C64 -1.5(6) . . . . ?
C70 C71 C72 C73 175.8(4) . . . . ?
C71 C72 C73 C74 -60.5(5) . . . . ?
C71 C72 C73 C75 61.9(5) . . . . ?
C72 C64 C65 C67 174.1(3) . . . . ?
C72 C64 C65 C69 -2.7(5) . . . . ?
C76 C77 C79 C80 -131.9(4) . . . . ?
C76 C77 C79 C84 49.9(6) . . . . ?
C77 C79 C80 N4 0.5(6) . . . . ?
C77 C79 C80 C81 -177.6(4) . . . . ?
C77 C79 C84 C83 178.7(5) . . . . ?
C78 C77 C79 C80 106.7(5) . . . . ?
C78 C77 C79 C84 -71.5(6) . . . . ?
C79 C80 C81 C82 -1.0(6) . . . . ?
C79 C80 C81 C86 174.2(4) . . . . ?
C80 N4 C61 C55 19.7(6) . . . . ?
C80 N4 C61 C62 -169.2(3) . . . . ?
C80 N4 C96 Pd2 -19.5(4) . . . . ?
C80 N4 C96 N5 168.7(3) . . . . ?
C80 C79 C84 C83 0.3(7) . . . . ?
C80 C81 C82 C83 0.2(7) . . . . ?
C80 C81 C86 C85 -91.2(5) . . . . ?
C80 C81 C86 C87 145.7(5) . . . . ?
C81 C82 C83 C84 0.8(9) . . . . ?
C82 C81 C86 C85 83.8(5) . . . . ?
C82 C81 C86 C87 -39.3(7) . . . . ?
C82 C83 C84 C79 -1.1(9) . . . . ?
C84 C79 C80 N4 178.8(4) . . . . ?
C84 C79 C80 C81 0.7(6) . . . . ?
C86 C81 C82 C83 -175.2(5) . . . . ?
C88 N6 C94 C92 -1.1(6) . . . . ?
C88 C89 C91 C92 0.7(7) . . . . ?
C89 C91 C92 C93 -178.3(5) . . . . ?
C89 C91 C92 C94 -0.6(8) . . . . ?
C90 C89 C91 C92 -179.6(6) . . . . ?
C91 C92 C94 N6 0.8(7) . . . . ?
C93 C92 C94 N6 178.6(5) . . . . ?
C94 N6 C88 C89 1.2(6) . . . . ?
C96 N4 C61 C55 -170.6(4) . . . . ?
C96 N4 C61 C62 0.5(3) . . . . ?
C96 N4 C80 C79 101.9(4) . . . . ?
C96 N4 C80 C81 -79.8(4) . . . . ?
C96 N5 C62 C61 -0.7(3) . . . . ?
C96 N5 C62 C63 171.7(3) . . . . ?
C96 N5 C64 C65 -87.2(4) . . . . ?
C96 N5 C64 C72 96.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.078 0.128 0.192 8.9 0.4 ?
2 0.000 0.500 0.000 274.1 51.3 ?
3 0.078 0.872 0.808 8.9 0.2 ?
4 0.287 0.083 0.217 9.7 0.0 ?
5 0.526 0.817 0.386 78.8 4.9 ?
6 0.474 0.183 0.614 78.8 4.9 ?
7 0.713 0.917 0.783 9.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_exp_5400
_database_code_depnum_ccdc_archive 'CCDC 2382917'
loop_
_audit_author_name
_audit_author_address
a-c
;Guangdong pharmaceutical University
China
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-25
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Cl2 N4 Pd S, C H2 Cl2'
_chemical_formula_sum            'C45 H50 Cl4 N4 Pd S'
_chemical_formula_weight         927.15
_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'
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           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                   13.0079(2)
_cell_length_b                   24.0698(3)
_cell_length_c                   13.9399(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1780(10)
_cell_angle_gamma                90
_cell_volume                     4281.75(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17891
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.4040
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  72.00   1.00    1.09    --   40.73-125.00 -30.00   41
  2  ω     29.00  55.00   1.00    1.09    --   40.73-125.00-120.00   26
  3  ω     24.00  77.00   1.00    1.50    --  106.95 -94.00 -90.00   53
  4  ω     41.00 125.00   1.00    1.50    --  106.95 -45.00 -90.00   84
  5  ω     93.00 176.00   1.00    1.50    --  106.95  30.00  30.00   83
  6  ω    108.00 162.00   1.00    1.50    --  106.95 125.00 -60.00   54
  7  ω     59.00 160.00   1.00    1.50    --  106.95 -15.00   0.00  101
  8  ω     32.00  62.00   1.00    1.50    --  106.95 -94.00 120.00   30
  9  ω     30.00  56.00   1.00    1.50    --  106.95 -15.00   0.00   26
 10  ω     25.00  52.00   1.00    2.00    --   40.73-125.00  30.00   27
 11  ω   -116.00  40.00   1.00    2.00    --  -40.73   0.00 -60.00  156
 12  ω    108.00 133.00   1.00    5.00    --  106.95 -45.00 150.00   25
 13  ω     -4.00  38.00   1.00    2.00    --  -40.98  19.00 -30.00   42
 14  ω   -114.00 -40.00   1.00    2.00    --  -40.98 -38.00 150.00   74
 15  ω      1.00  41.00   1.00    2.00    --   40.98 -99.00  30.00   40
 16  ω     79.00 158.00   1.00    5.00    --  106.95  61.00 150.00   79
 17  ω     76.00 102.00   1.00    5.00    --  106.95  77.00 120.00   26
 18  ω     78.00 104.00   1.00    5.00    --  106.95  61.00 120.00   26
 19  ω    105.00 177.00   1.00    5.00    --  106.95  45.00  90.00   72
 20  ω    137.00 163.00   1.00    5.00    --  106.95 125.00 150.00   26
 21  ω     37.00  63.00   1.00    5.00    --  106.95-125.00 -60.00   26
 22  ω     88.00 117.00   1.00    5.00    --  106.95-125.00 -60.00   29
 23  ω     80.00 163.00   1.00    5.00    --  106.95  30.00-150.00   83
 24  ω    105.00 145.00   1.00    5.00    --  106.95  77.00 120.00   40
 25  ω     63.00 104.00   1.00    5.00    --  106.95 -94.00 -30.00   41
 26  ω     43.00  77.00   1.00    5.00    --  106.95 -94.00 -60.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625481000
_diffrn_orient_matrix_UB_12      0.0445343000
_diffrn_orient_matrix_UB_13      0.0664621000
_diffrn_orient_matrix_UB_21      -0.0485551000
_diffrn_orient_matrix_UB_22      -0.0203381000
_diffrn_orient_matrix_UB_23      0.0862130000
_diffrn_orient_matrix_UB_31      0.0910618000
_diffrn_orient_matrix_UB_32      -0.0412227000
_diffrn_orient_matrix_UB_33      0.0290671000
_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                6994
_reflns_number_total             7580
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.029
_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)+(0.0622P)²+11.0575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1227
_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:
 C2(H2), C13(H13), C20(H20), C33(H33), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.90656(2) 0.44815(2) 0.18585(2) 0.01810(10) Uani 1 1 d . . . . .
Cl1 Cl 1.04936(7) 0.39328(4) 0.24693(8) 0.0319(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76597(7) 0.50261(4) 0.11673(7) 0.0269(2) Uani 1 1 d . . . . .
S1 S 1.12923(8) 0.57072(4) 0.07020(8) 0.0337(2) Uani 1 1 d . . . . .
N1 N 0.7406(2) 0.35716(11) 0.1711(2) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.7827(2) 0.39349(11) 0.3174(2) 0.0157(6) Uani 1 1 d . . . . .
N3 N 1.0095(2) 0.51037(13) 0.1523(2) 0.0244(7) Uani 1 1 d . . . . .
N4 N 1.1186(3) 0.45907(16) 0.0682(3) 0.0319(8) Uani 1 1 d . . . . .
H4A H 1.152(3) 0.4605(16) 0.021(3) 0.011(9) Uiso 1 1 d . . . . .
H4B H 1.093(5) 0.426(3) 0.096(5) 0.07(2) Uiso 1 1 d . . . . .
C1 C 0.5958(4) 0.4931(2) 0.4004(5) 0.0575(16) Uani 1 1 d . . . . .
H1A H 0.586267 0.453490 0.412787 0.086 Uiso 1 1 calc R U . . .
H1B H 0.533550 0.507326 0.356248 0.086 Uiso 1 1 calc R U . . .
H1C H 0.606186 0.513490 0.462366 0.086 Uiso 1 1 calc R U . . .
C2 C 0.6919(3) 0.50064(17) 0.3534(3) 0.0310(9) Uani 1 1 d . . . . .
H2 H 0.679932 0.479702 0.290263 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7060(4) 0.56240(19) 0.3314(4) 0.0437(11) Uani 1 1 d . . . . .
H3A H 0.708936 0.584163 0.391257 0.066 Uiso 1 1 calc R U . . .
H3B H 0.646708 0.575002 0.281591 0.066 Uiso 1 1 calc R U . . .
H3C H 0.771257 0.567443 0.307183 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7874(3) 0.47661(15) 0.4199(3) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.8320(3) 0.50383(18) 0.5063(3) 0.0326(9) Uani 1 1 d . . . . .
H5 H 0.803869 0.538575 0.520784 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9153(3) 0.48201(19) 0.5713(3) 0.0355(10) Uani 1 1 d . . . . .
H6 H 0.943501 0.501557 0.629665 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9578(3) 0.43192(19) 0.5519(3) 0.0323(9) Uani 1 1 d . . . . .
H7 H 1.015669 0.417325 0.597116 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9174(3) 0.40202(16) 0.4667(3) 0.0241(8) Uani 1 1 d . . . . .
C9 C 0.8323(3) 0.42521(14) 0.4023(3) 0.0185(7) Uani 1 1 d . . . . .
C10 C 0.8058(3) 0.39480(14) 0.2265(3) 0.0173(7) Uani 1 1 d . . . . .
C11 C 0.6772(3) 0.33347(14) 0.2289(3) 0.0169(7) Uani 1 1 d . . . . .
C12 C 0.7017(3) 0.35586(14) 0.3182(3) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.6425(3) 0.33272(14) 0.3925(3) 0.0184(7) Uani 1 1 d . . . . .
H13 H 0.661011 0.350505 0.458454 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5258(3) 0.33740(14) 0.3448(3) 0.0196(7) Uani 1 1 d . . . . .
C15 C 0.4481(3) 0.36037(16) 0.3875(3) 0.0253(8) Uani 1 1 d . . . . .
H15 H 0.465093 0.377368 0.450084 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3439(3) 0.35817(18) 0.3370(3) 0.0331(9) Uani 1 1 d . . . . .
H16 H 0.289813 0.374303 0.364875 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3197(3) 0.33264(19) 0.2469(3) 0.0327(9) Uani 1 1 d . . . . .
H17 H 0.248822 0.331012 0.213372 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3976(3) 0.30935(17) 0.2048(3) 0.0264(8) Uani 1 1 d . . . . .
H18 H 0.380216 0.291244 0.143203 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5012(3) 0.31262(15) 0.2531(3) 0.0195(7) Uani 1 1 d . . . . .
C20 C 0.5967(3) 0.28726(14) 0.2180(3) 0.0181(7) Uani 1 1 d . . . . .
H20 H 0.579948 0.270519 0.151125 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6406(3) 0.24577(15) 0.2997(3) 0.0196(7) Uani 1 1 d . . . . .
C22 C 0.6626(3) 0.26955(15) 0.3929(3) 0.0195(7) Uani 1 1 d . . . . .
C23 C 0.6963(3) 0.23667(16) 0.4744(3) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.706819 0.252372 0.538101 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7146(3) 0.18072(17) 0.4622(3) 0.0299(9) Uani 1 1 d . . . . .
H24 H 0.738973 0.158091 0.517843 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6978(3) 0.15755(17) 0.3701(3) 0.0315(9) Uani 1 1 d . . . . .
H25 H 0.713617 0.119481 0.362282 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6577(3) 0.18972(16) 0.2883(3) 0.0256(8) Uani 1 1 d . . . . .
H26 H 0.642203 0.173256 0.225194 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7413(3) 0.33890(14) 0.0717(3) 0.0179(7) Uani 1 1 d . . . . .
C28 C 0.6619(3) 0.35780(15) -0.0043(3) 0.0229(8) Uani 1 1 d . . . . .
C29 C 0.6579(4) 0.33388(19) -0.0968(3) 0.0332(9) Uani 1 1 d . . . . .
H29 H 0.603936 0.344843 -0.149510 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7299(4) 0.2950(2) -0.1129(3) 0.0418(11) Uani 1 1 d . . . . .
H30 H 0.725301 0.279396 -0.176148 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8085(4) 0.27871(18) -0.0377(3) 0.0353(10) Uani 1 1 d . . . . .
H31 H 0.858814 0.252519 -0.050319 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8165(3) 0.29964(15) 0.0574(3) 0.0242(8) Uani 1 1 d . . . . .
C33 C 0.9011(3) 0.27783(17) 0.1386(3) 0.0306(9) Uani 1 1 d . . . . .
H33 H 0.907458 0.303627 0.195667 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0074(4) 0.2744(2) 0.1082(4) 0.0490(13) Uani 1 1 d . . . . .
H34A H 1.060912 0.263326 0.164565 0.073 Uiso 1 1 calc R U . . .
H34B H 1.025395 0.310722 0.084486 0.073 Uiso 1 1 calc R U . . .
H34C H 1.004205 0.246768 0.055985 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8704(4) 0.2202(2) 0.1707(5) 0.0600(16) Uani 1 1 d . . . . .
H35A H 0.864224 0.194256 0.115592 0.090 Uiso 1 1 calc R U . . .
H35B H 0.803001 0.222570 0.191971 0.090 Uiso 1 1 calc R U . . .
H35C H 0.924239 0.206807 0.224894 0.090 Uiso 1 1 calc R U . . .
C36 C 0.5761(4) 0.44745(19) -0.0715(3) 0.0364(10) Uani 1 1 d . . . . .
H36A H 0.645546 0.464320 -0.066459 0.055 Uiso 1 1 calc R U . . .
H36B H 0.525726 0.475944 -0.060835 0.055 Uiso 1 1 calc R U . . .
H36C H 0.553905 0.431293 -0.136792 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5812(3) 0.40176(17) 0.0059(3) 0.0277(8) Uani 1 1 d . . . . .
H37 H 0.601450 0.419194 0.071962 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4722(3) 0.3760(2) -0.0025(4) 0.0464(12) Uani 1 1 d . . . . .
H38A H 0.451533 0.358154 -0.066499 0.070 Uiso 1 1 calc R U . . .
H38B H 0.421517 0.405175 0.004443 0.070 Uiso 1 1 calc R U . . .
H38C H 0.473698 0.348284 0.049213 0.070 Uiso 1 1 calc R U . . .
C39 C 0.9232(4) 0.3043(2) 0.5215(6) 0.070(2) Uani 1 1 d . . . . .
H39A H 0.953552 0.313739 0.589518 0.104 Uiso 1 1 calc R U . . .
H39B H 0.943915 0.266401 0.507644 0.104 Uiso 1 1 calc R U . . .
H39C H 0.846678 0.306521 0.511430 0.104 Uiso 1 1 calc R U . . .
C40 C 0.9631(4) 0.34493(17) 0.4531(3) 0.0360(10) Uani 1 1 d . . . . .
H40 H 0.937058 0.332649 0.384142 0.043 Uiso 1 1 calc R U . . .
C41 C 1.0834(4) 0.3432(2) 0.4742(4) 0.0417(11) Uani 1 1 d . . . . .
H41A H 1.110053 0.369263 0.430819 0.062 Uiso 1 1 calc R U . . .
H41B H 1.106964 0.305505 0.462692 0.062 Uiso 1 1 calc R U . . .
H41C H 1.110023 0.353635 0.542399 0.062 Uiso 1 1 calc R U . . .
C42 C 0.9916(3) 0.56489(16) 0.1756(3) 0.0273(8) Uani 1 1 d . . . . .
H42 H 0.943005 0.574794 0.215457 0.033 Uiso 1 1 calc R U . . .
C43 C 1.0479(3) 0.60272(18) 0.1377(3) 0.0341(9) Uani 1 1 d . . . . .
H43 H 1.043711 0.641716 0.146723 0.041 Uiso 1 1 calc R U . . .
C44 C 1.0816(3) 0.50654(17) 0.0988(3) 0.0256(8) Uani 1 1 d . . . . .
Cl3 Cl 0.60781(12) 0.38024(7) 0.64670(9) 0.0629(4) Uani 1 1 d . . . . .
Cl4 Cl 0.69429(11) 0.49016(7) 0.70384(11) 0.0607(4) Uani 1 1 d . . . . .
C45 C 0.7215(5) 0.4214(3) 0.6724(6) 0.0722(19) Uani 1 1 d . . . . .
H45A H 0.754955 0.422060 0.614420 0.087 Uiso 1 1 calc R U . . .
H45B H 0.771658 0.404477 0.727118 0.087 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 2.3036(9) . ?
Pd1 Cl2 2.3040(9) . ?
Pd1 N3 2.121(3) . ?
Pd1 C10 1.994(3) . ?
S1 C43 1.727(5) . ?
S1 C44 1.739(4) . ?
N1 C10 1.372(4) . ?
N1 C11 1.383(4) . ?
N1 C27 1.455(4) . ?
N2 C9 1.450(4) . ?
N2 C10 1.359(5) . ?
N2 C12 1.391(4) . ?
N3 C42 1.382(5) . ?
N3 C44 1.310(5) . ?
N4 H4A 0.86(4) . ?
N4 H4B 0.96(7) . ?
N4 C44 1.341(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.531(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.536(6) . ?
C2 C4 1.513(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.395(6) . ?
C4 C9 1.410(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(6) . ?
C8 C9 1.399(5) . ?
C8 C40 1.523(6) . ?
C11 C12 1.337(5) . ?
C11 C20 1.515(4) . ?
C12 C13 1.512(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.538(5) . ?
C13 C22 1.543(5) . ?
C14 C15 1.384(5) . ?
C14 C19 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(5) . ?
C19 C20 1.547(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.539(5) . ?
C21 C22 1.398(5) . ?
C21 C26 1.381(5) . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(5) . ?
C27 C32 1.402(5) . ?
C28 C29 1.403(6) . ?
C28 C37 1.517(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(6) . ?
C32 C33 1.511(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.525(6) . ?
C33 C35 1.535(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.533(6) . ?
C37 H37 1.0000 . ?
C37 C38 1.531(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.526(7) . ?
C40 H40 1.0000 . ?
C40 C41 1.536(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.339(6) . ?
C43 H43 0.9500 . ?
Cl3 C45 1.758(6) . ?
Cl4 C45 1.765(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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 Cl2 176.98(4) . . ?
N3 Pd1 Cl1 89.31(9) . . ?
N3 Pd1 Cl2 89.43(9) . . ?
C10 Pd1 Cl1 93.04(10) . . ?
C10 Pd1 Cl2 88.45(10) . . ?
C10 Pd1 N3 174.51(13) . . ?
C43 S1 C44 89.3(2) . . ?
C10 N1 C11 108.5(3) . . ?
C10 N1 C27 128.2(3) . . ?
C11 N1 C27 123.0(3) . . ?
C10 N2 C9 127.2(3) . . ?
C10 N2 C12 109.1(3) . . ?
C12 N2 C9 123.6(3) . . ?
C42 N3 Pd1 118.5(3) . . ?
C44 N3 Pd1 128.9(3) . . ?
C44 N3 C42 111.8(3) . . ?
H4A N4 H4B 127(5) . . ?
C44 N4 H4A 119(3) . . ?
C44 N4 H4B 113(4) . . ?
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 . . ?
C1 C2 H2 108.4 . . ?
C1 C2 C3 109.9(4) . . ?
C3 C2 H2 108.4 . . ?
C4 C2 C1 109.5(4) . . ?
C4 C2 H2 108.4 . . ?
C4 C2 C3 112.2(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 120.3(4) . . ?
C5 C4 C9 116.5(4) . . ?
C9 C4 C2 123.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C40 118.5(4) . . ?
C9 C8 C7 117.3(4) . . ?
C9 C8 C40 124.0(3) . . ?
C4 C9 N2 118.1(3) . . ?
C8 C9 N2 119.0(3) . . ?
C8 C9 C4 122.8(3) . . ?
N1 C10 Pd1 129.4(2) . . ?
N2 C10 Pd1 123.8(2) . . ?
N2 C10 N1 106.6(3) . . ?
N1 C11 C20 136.3(3) . . ?
C12 C11 N1 108.4(3) . . ?
C12 C11 C20 115.1(3) . . ?
N2 C12 C13 137.1(3) . . ?
C11 C12 N2 107.4(3) . . ?
C11 C12 C13 115.4(3) . . ?
C12 C13 H13 114.1 . . ?
C12 C13 C14 105.5(3) . . ?
C12 C13 C22 104.9(3) . . ?
C14 C13 H13 114.1 . . ?
C14 C13 C22 103.1(3) . . ?
C22 C13 H13 114.1 . . ?
C15 C14 C13 125.8(3) . . ?
C15 C14 C19 120.6(3) . . ?
C19 C14 C13 113.5(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C20 113.8(3) . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 C20 126.0(3) . . ?
C11 C20 C19 105.1(3) . . ?
C11 C20 H20 114.3 . . ?
C11 C20 C21 104.6(3) . . ?
C19 C20 H20 114.3 . . ?
C21 C20 C19 103.1(3) . . ?
C21 C20 H20 114.3 . . ?
C22 C21 C20 113.7(3) . . ?
C26 C21 C20 126.4(3) . . ?
C26 C21 C22 119.9(3) . . ?
C21 C22 C13 113.3(3) . . ?
C23 C22 C13 126.4(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.5(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 N1 118.8(3) . . ?
C32 C27 N1 118.2(3) . . ?
C32 C27 C28 122.8(3) . . ?
C27 C28 C37 125.2(3) . . ?
C29 C28 C27 116.8(4) . . ?
C29 C28 C37 118.0(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 116.8(4) . . ?
C27 C32 C33 123.7(3) . . ?
C31 C32 C33 119.5(4) . . ?
C32 C33 H33 108.4 . . ?
C32 C33 C34 112.3(4) . . ?
C32 C33 C35 109.8(4) . . ?
C34 C33 H33 108.4 . . ?
C34 C33 C35 109.4(4) . . ?
C35 C33 H33 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C28 C37 C36 111.7(3) . . ?
C28 C37 H37 108.4 . . ?
C28 C37 C38 111.0(4) . . ?
C36 C37 H37 108.4 . . ?
C38 C37 C36 108.9(4) . . ?
C38 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C8 C40 C39 108.3(4) . . ?
C8 C40 H40 108.6 . . ?
C8 C40 C41 114.1(4) . . ?
C39 C40 H40 108.6 . . ?
C39 C40 C41 108.7(4) . . ?
C41 C40 H40 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42 122.5 . . ?
C43 C42 N3 115.0(4) . . ?
C43 C42 H42 122.5 . . ?
S1 C43 H43 124.7 . . ?
C42 C43 S1 110.5(3) . . ?
C42 C43 H43 124.7 . . ?
N3 C44 S1 113.2(3) . . ?
N3 C44 N4 125.6(4) . . ?
N4 C44 S1 121.2(3) . . ?
Cl3 C45 Cl4 112.2(4) . . ?
Cl3 C45 H45A 109.2 . . ?
Cl3 C45 H45B 109.2 . . ?
Cl4 C45 H45A 109.2 . . ?
Cl4 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?

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
Pd1 N3 C42 C43 -169.1(3) . . . . ?
Pd1 N3 C44 S1 167.59(19) . . . . ?
Pd1 N3 C44 N4 -13.2(6) . . . . ?
N1 C11 C12 N2 -1.0(4) . . . . ?
N1 C11 C12 C13 -177.5(3) . . . . ?
N1 C11 C20 C19 -131.3(4) . . . . ?
N1 C11 C20 C21 120.5(4) . . . . ?
N1 C27 C28 C29 -172.3(3) . . . . ?
N1 C27 C28 C37 7.9(5) . . . . ?
N1 C27 C32 C31 173.7(3) . . . . ?
N1 C27 C32 C33 -3.9(5) . . . . ?
N2 C12 C13 C14 131.9(4) . . . . ?
N2 C12 C13 C22 -119.7(4) . . . . ?
N3 C42 C43 S1 -0.6(5) . . . . ?
C1 C2 C4 C5 -72.5(5) . . . . ?
C1 C2 C4 C9 103.7(5) . . . . ?
C2 C4 C5 C6 176.5(4) . . . . ?
C2 C4 C9 N2 -1.4(5) . . . . ?
C2 C4 C9 C8 -176.8(3) . . . . ?
C3 C2 C4 C5 49.7(5) . . . . ?
C3 C2 C4 C9 -134.0(4) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C4 C9 N2 175.0(3) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C6 C7 C8 C40 -175.7(4) . . . . ?
C7 C8 C9 N2 -174.9(3) . . . . ?
C7 C8 C9 C4 0.4(5) . . . . ?
C7 C8 C40 C39 73.8(5) . . . . ?
C7 C8 C40 C41 -47.3(6) . . . . ?
C9 N2 C10 Pd1 -6.7(5) . . . . ?
C9 N2 C10 N1 178.6(3) . . . . ?
C9 N2 C12 C11 -178.5(3) . . . . ?
C9 N2 C12 C13 -3.1(6) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
C9 C8 C40 C39 -101.6(5) . . . . ?
C9 C8 C40 C41 137.3(4) . . . . ?
C10 N1 C11 C12 0.2(4) . . . . ?
C10 N1 C11 C20 -173.9(4) . . . . ?
C10 N1 C27 C28 -106.6(4) . . . . ?
C10 N1 C27 C32 78.4(4) . . . . ?
C10 N2 C9 C4 92.6(4) . . . . ?
C10 N2 C9 C8 -91.9(4) . . . . ?
C10 N2 C12 C11 1.3(4) . . . . ?
C10 N2 C12 C13 176.8(4) . . . . ?
C11 N1 C10 Pd1 -173.7(3) . . . . ?
C11 N1 C10 N2 0.6(4) . . . . ?
C11 N1 C27 C28 80.3(4) . . . . ?
C11 N1 C27 C32 -94.6(4) . . . . ?
C11 C12 C13 C14 -52.9(4) . . . . ?
C11 C12 C13 C22 55.5(4) . . . . ?
C11 C20 C21 C22 55.0(4) . . . . ?
C11 C20 C21 C26 -125.8(4) . . . . ?
C12 N2 C9 C4 -87.6(4) . . . . ?
C12 N2 C9 C8 87.9(4) . . . . ?
C12 N2 C10 Pd1 173.5(2) . . . . ?
C12 N2 C10 N1 -1.2(4) . . . . ?
C12 C11 C20 C19 54.8(4) . . . . ?
C12 C11 C20 C21 -53.4(4) . . . . ?
C12 C13 C14 C15 -130.0(4) . . . . ?
C12 C13 C14 C19 53.9(4) . . . . ?
C12 C13 C22 C21 -51.8(4) . . . . ?
C12 C13 C22 C23 129.8(4) . . . . ?
C13 C14 C15 C16 -175.7(3) . . . . ?
C13 C14 C19 C18 174.5(3) . . . . ?
C13 C14 C19 C20 -1.6(4) . . . . ?
C13 C22 C23 C24 -177.5(3) . . . . ?
C14 C13 C22 C21 58.4(4) . . . . ?
C14 C13 C22 C23 -120.0(4) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C19 C20 C11 -52.0(4) . . . . ?
C14 C19 C20 C21 57.4(4) . . . . ?
C15 C14 C19 C18 -1.8(5) . . . . ?
C15 C14 C19 C20 -177.9(3) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C14 2.3(6) . . . . ?
C17 C18 C19 C20 177.9(4) . . . . ?
C18 C19 C20 C11 132.2(4) . . . . ?
C18 C19 C20 C21 -118.4(4) . . . . ?
C19 C14 C15 C16 0.2(6) . . . . ?
C19 C20 C21 C22 -54.7(4) . . . . ?
C19 C20 C21 C26 124.5(4) . . . . ?
C20 C11 C12 N2 174.6(3) . . . . ?
C20 C11 C12 C13 -1.9(4) . . . . ?
C20 C21 C22 C13 -2.5(4) . . . . ?
C20 C21 C22 C23 176.0(3) . . . . ?
C20 C21 C26 C25 -179.8(3) . . . . ?
C21 C22 C23 C24 4.2(5) . . . . ?
C22 C13 C14 C15 120.2(4) . . . . ?
C22 C13 C14 C19 -55.9(4) . . . . ?
C22 C21 C26 C25 -0.6(5) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 -2.9(6) . . . . ?
C24 C25 C26 C21 3.7(6) . . . . ?
C26 C21 C22 C13 178.2(3) . . . . ?
C26 C21 C22 C23 -3.3(5) . . . . ?
C27 N1 C10 Pd1 12.5(5) . . . . ?
C27 N1 C10 N2 -173.2(3) . . . . ?
C27 N1 C11 C12 174.5(3) . . . . ?
C27 N1 C11 C20 0.3(6) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C27 C28 C37 C36 128.7(4) . . . . ?
C27 C28 C37 C38 -109.5(4) . . . . ?
C27 C32 C33 C34 -136.8(4) . . . . ?
C27 C32 C33 C35 101.2(5) . . . . ?
C28 C27 C32 C31 -1.0(5) . . . . ?
C28 C27 C32 C33 -178.6(3) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C28 C37 C36 -51.2(5) . . . . ?
C29 C28 C37 C38 70.6(5) . . . . ?
C29 C30 C31 C32 1.7(7) . . . . ?
C30 C31 C32 C27 -1.1(6) . . . . ?
C30 C31 C32 C33 176.6(4) . . . . ?
C31 C32 C33 C34 45.6(5) . . . . ?
C31 C32 C33 C35 -76.4(5) . . . . ?
C32 C27 C28 C29 2.4(5) . . . . ?
C32 C27 C28 C37 -177.5(3) . . . . ?
C37 C28 C29 C30 178.1(4) . . . . ?
C40 C8 C9 N2 0.5(5) . . . . ?
C40 C8 C9 C4 175.8(4) . . . . ?
C42 N3 C44 S1 -2.0(4) . . . . ?
C42 N3 C44 N4 177.3(4) . . . . ?
C43 S1 C44 N3 1.4(3) . . . . ?
C43 S1 C44 N4 -177.9(4) . . . . ?
C44 S1 C43 C42 -0.4(3) . . . . ?
C44 N3 C42 C43 1.7(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_m500
_database_code_depnum_ccdc_archive 'CCDC 2382916'
loop_
_audit_author_name
_audit_author_address
a-c
;Guangdong pharmaceutical University
China
;
_audit_update_record             
;
2024-09-10 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H88 Cl4 N4 Pd2'
_chemical_formula_sum            'C82 H88 Cl4 N4 Pd2'
_chemical_formula_weight         1484.16
_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'
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      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                   12.9002(4)
_cell_length_b                   27.2207(10)
_cell_length_c                   20.8068(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                90
_cell_volume                     7306.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3270
_cell_measurement_theta_min      2.6160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.15
_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  0.1102
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42105
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.868
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  24.00   1.00    4.00    --  -40.73  38.00 150.00   89
  2  ω    -40.00  -6.00   1.00    4.00    --  -40.73 125.00 -30.00   34
  3  ω     81.00 173.00   1.00    6.00    --  107.58  77.00 -90.00   92
  4  ω     82.00 163.00   1.00    6.00    --  107.58  45.00  60.00   81
  5  ω    111.00 167.00   1.00    6.00    --  107.58 125.00  90.00   56
  6  ω     71.00 126.00   1.00    6.00    --  107.58 -61.00   0.00   55
  7  ω     24.00  87.00   1.00    4.00    --   40.73-125.00 -90.00   63
  8  ω    -52.00  -6.00   1.00    4.00    --  -41.23  38.00  30.00   46
  9  ω     87.00 113.00   1.00    4.00    --   41.23  38.00-120.00   26
 10  ω     37.00  84.00   1.00    6.00    --  107.58 -61.00-120.00   47
 11  ω     33.00  58.00   1.00    6.00    --  107.58 -94.00 120.00   25
 12  ω     60.00 103.00   1.00    4.00    --  107.58 -94.00 120.00   43
 13  ω     87.00 113.00   1.00    4.00    --  107.58  77.00   0.00   26
 14  ω    132.00 171.00   1.00    4.00    --  107.58  77.00   0.00   39
 15  ω     96.00 133.00   1.00    4.00    --  107.58 -61.00-120.00   37
 16  ω    127.00 153.00   1.00    4.00    --  107.58 105.00 -81.00   26
 17  ω     70.00  96.00   1.00    4.00    --  107.58 -94.00  60.00   26
 18  ω    -77.00 -51.00   1.00    2.00    --  -40.98 125.00 -60.00   26
 19  ω   -108.00 -47.00   1.00    2.00    --  -40.98 -38.00-180.00   61
 20  ω     89.00 158.00   1.00    4.00    --  107.58  45.00-180.00   69
 21  ω    139.00 176.00   1.00    4.00    --  107.58 125.00 -30.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0843906000
_diffrn_orient_matrix_UB_12      0.0362301000
_diffrn_orient_matrix_UB_13      -0.0223022000
_diffrn_orient_matrix_UB_21      0.0509372000
_diffrn_orient_matrix_UB_22      0.0409937000
_diffrn_orient_matrix_UB_23      0.0401962000
_diffrn_orient_matrix_UB_31      0.0673686000
_diffrn_orient_matrix_UB_32      0.0145161000
_diffrn_orient_matrix_UB_33      -0.0580625000
_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                9376
_reflns_number_total             14193
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         14193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.028
_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)+(0.0674P)²+0.6780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1778
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C24(H24), C28(H28), C33(H33), C40(H40), C46(H46), C53(H53),
 C58(H58), C65(H65), C73(H73), C81(H81)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21), C22(H22), C37(H37), C38(H38), C39(H39), C48(H48), C49(H49),
  C50(H50), C60(H60), C61(H61), C62(H62), C63(H63), C68(H68), C69(H69),
 C70(H70), C71(H71), C76(H76), C77(H77), C78(H78)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C)
;
_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
Pd1 Pd 0.69024(3) 0.29573(2) 0.65121(2) 0.02663(12) Uani 1 1 d . . . . .
Pd2 Pd 0.73189(3) 0.39442(2) 0.74175(2) 0.02882(13) Uani 1 1 d . . . . .
Cl1 Cl 0.58854(12) 0.34095(6) 0.72107(8) 0.0359(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62444(13) 0.45794(6) 0.76607(10) 0.0470(4) Uani 1 1 d . . . . .
Cl3 Cl 0.83097(12) 0.32611(6) 0.71552(8) 0.0365(4) Uani 1 1 d . . . . .
Cl4 Cl 0.79879(12) 0.24886(6) 0.59029(8) 0.0387(4) Uani 1 1 d . . . . .
N1 N 0.5552(4) 0.28408(17) 0.5339(2) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.5032(4) 0.23724(18) 0.6139(2) 0.0248(10) Uani 1 1 d . . . . .
N3 N 0.8903(4) 0.47078(18) 0.7135(2) 0.0284(11) Uani 1 1 d . . . . .
N4 N 0.9015(4) 0.44653(18) 0.8131(3) 0.0281(11) Uani 1 1 d . . . . .
C1 C 0.4282(5) 0.1919(2) 0.4363(3) 0.0290(13) Uani 1 1 d . . . . .
C2 C 0.4624(5) 0.1709(3) 0.3804(3) 0.0371(15) Uani 1 1 d . . . . .
H2 H 0.485476 0.190484 0.346665 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4621(6) 0.1196(3) 0.3746(4) 0.0443(18) Uani 1 1 d . . . . .
H3 H 0.485294 0.104933 0.336899 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4275(6) 0.0910(3) 0.4246(4) 0.0440(18) Uani 1 1 d . . . . .
H4 H 0.427510 0.056993 0.420603 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3928(5) 0.1125(2) 0.4807(4) 0.0388(16) Uani 1 1 d . . . . .
H5 H 0.368710 0.092992 0.514224 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3938(5) 0.1629(2) 0.4868(3) 0.0290(13) Uani 1 1 d . . . . .
C7 C 0.3557(5) 0.1919(2) 0.5446(3) 0.0279(13) Uani 1 1 d . . . . .
H7 H 0.332637 0.171489 0.580703 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4428(4) 0.2267(2) 0.5608(3) 0.0256(12) Uani 1 1 d . . . . .
C9 C 0.4752(4) 0.2553(2) 0.5128(3) 0.0254(12) Uani 1 1 d . . . . .
C10 C 0.4196(5) 0.2477(2) 0.4494(3) 0.0270(13) Uani 1 1 d . . . . .
H10 H 0.444633 0.268618 0.414312 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3032(5) 0.2541(2) 0.4653(3) 0.0296(14) Uani 1 1 d . . . . .
C12 C 0.2699(5) 0.2250(2) 0.5153(3) 0.0304(14) Uani 1 1 d . . . . .
C13 C 0.1659(5) 0.2251(3) 0.5337(3) 0.0377(16) Uani 1 1 d . . . . .
H13 H 0.142559 0.204752 0.566485 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0981(5) 0.2563(3) 0.5018(4) 0.0435(18) Uani 1 1 d . . . . .
H14 H 0.028788 0.257104 0.513991 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1316(5) 0.2859(3) 0.4526(4) 0.0430(18) Uani 1 1 d . . . . .
H15 H 0.085267 0.306967 0.432275 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2352(5) 0.2846(3) 0.4330(3) 0.0377(16) Uani 1 1 d . . . . .
H16 H 0.257820 0.303803 0.398894 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5727(4) 0.2727(2) 0.5976(3) 0.0247(12) Uani 1 1 d . . . . .
C18 C 0.4866(5) 0.2172(2) 0.6775(3) 0.0285(13) Uani 1 1 d . . . . .
C019 C 0.8626(6) 0.4729(3) 0.6457(3) 0.0413(17) Uani 1 1 d . . . . .
C19 C 0.5504(5) 0.1772(2) 0.6965(3) 0.0302(14) Uani 1 1 d . . . . .
C20 C 0.5330(6) 0.1589(3) 0.7585(3) 0.0379(16) Uani 1 1 d . . . . .
H20 H 0.572982 0.132874 0.773402 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4576(6) 0.1788(3) 0.7982(3) 0.0410(17) Uani 1 1 d . . . . .
H21 H 0.448419 0.166464 0.839538 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3962(6) 0.2167(3) 0.7765(3) 0.0391(16) Uani 1 1 d . . . . .
H22 H 0.345989 0.229716 0.803620 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4075(5) 0.2363(2) 0.7146(3) 0.0336(14) Uani 1 1 d . . . . .
C24 C 0.3275(5) 0.2731(3) 0.6910(3) 0.0367(15) Uani 1 1 d . . . . .
H24 H 0.345017 0.282241 0.646829 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2213(6) 0.2471(3) 0.6903(4) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.199898 0.240448 0.733611 0.081 Uiso 1 1 calc R U . . .
H25B H 0.226701 0.216805 0.666968 0.081 Uiso 1 1 calc R U . . .
H25C H 0.171030 0.267949 0.669856 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3190(6) 0.3193(3) 0.7303(4) 0.0480(19) Uani 1 1 d . . . . .
H26A H 0.270085 0.341152 0.710424 0.072 Uiso 1 1 calc R U . . .
H26B H 0.385520 0.334965 0.732623 0.072 Uiso 1 1 calc R U . . .
H26C H 0.295823 0.311268 0.772842 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5768(7) 0.1074(3) 0.6229(4) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.624955 0.092261 0.593844 0.090 Uiso 1 1 calc R U . . .
H27B H 0.515193 0.116516 0.599990 0.090 Uiso 1 1 calc R U . . .
H27C H 0.559364 0.084575 0.656420 0.090 Uiso 1 1 calc R U . . .
C28 C 0.6263(5) 0.1532(3) 0.6525(3) 0.0371(15) Uani 1 1 d . . . . .
H28 H 0.642492 0.176214 0.617733 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7275(6) 0.1395(3) 0.6865(5) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.713948 0.114893 0.718446 0.093 Uiso 1 1 calc R U . . .
H29B H 0.756053 0.168183 0.706863 0.093 Uiso 1 1 calc R U . . .
H29C H 0.776040 0.126998 0.655691 0.093 Uiso 1 1 calc R U . . .
C30 C 0.4751(9) 0.4247(3) 0.6092(4) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.451672 0.451716 0.583243 0.108 Uiso 1 1 calc R U . . .
H30B H 0.546829 0.429339 0.619906 0.108 Uiso 1 1 calc R U . . .
H30C H 0.434788 0.423268 0.647899 0.108 Uiso 1 1 calc R U . . .
C32 C 0.3497(6) 0.3720(3) 0.5484(4) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.303517 0.375234 0.584304 0.081 Uiso 1 1 calc R U . . .
H32B H 0.340111 0.340356 0.528833 0.081 Uiso 1 1 calc R U . . .
H32C H 0.335254 0.397251 0.517545 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4623(5) 0.3768(2) 0.5718(3) 0.0353(15) Uani 1 1 d . . . . .
H33 H 0.475877 0.349658 0.601573 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5366(5) 0.3721(2) 0.5169(3) 0.0302(14) Uani 1 1 d . . . . .
C35 C 0.5877(5) 0.3281(2) 0.5002(3) 0.0282(13) Uani 1 1 d . . . . .
C36 C 0.6571(5) 0.3244(2) 0.4488(3) 0.0312(14) Uani 1 1 d . . . . .
C37 C 0.6703(5) 0.3662(3) 0.4114(4) 0.0404(17) Uani 1 1 d . . . . .
H37 H 0.714899 0.364949 0.376366 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6195(6) 0.4091(3) 0.4248(4) 0.0467(19) Uani 1 1 d . . . . .
H38 H 0.628391 0.436203 0.398172 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5557(6) 0.4125(2) 0.4771(4) 0.0411(17) Uani 1 1 d . . . . .
H39 H 0.524224 0.442355 0.486443 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7181(5) 0.2784(3) 0.4325(3) 0.0382(16) Uani 1 1 d . . . . .
H40 H 0.704209 0.253553 0.465491 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8342(5) 0.2900(3) 0.4331(4) 0.055(2) Uani 1 1 d . . . . .
H41A H 0.849957 0.312312 0.398753 0.083 Uiso 1 1 calc R U . . .
H41B H 0.872838 0.260142 0.427354 0.083 Uiso 1 1 calc R U . . .
H41C H 0.852518 0.304678 0.473417 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6881(6) 0.2568(3) 0.3666(4) 0.051(2) Uani 1 1 d . . . . .
H42A H 0.613993 0.256772 0.362265 0.077 Uiso 1 1 calc R U . . .
H42B H 0.713627 0.223807 0.363332 0.077 Uiso 1 1 calc R U . . .
H42C H 0.717951 0.276517 0.333097 0.077 Uiso 1 1 calc R U . . .
C43 C 1.0994(8) 0.4299(4) 0.6194(6) 0.095(4) Uani 1 1 d . . . . .
H43A H 1.152729 0.409779 0.637895 0.143 Uiso 1 1 calc R U . . .
H43B H 1.097499 0.461020 0.641060 0.143 Uiso 1 1 calc R U . . .
H43C H 1.113827 0.435038 0.574597 0.143 Uiso 1 1 calc R U . . .
C45 C 0.9987(9) 0.3556(4) 0.5896(5) 0.086(4) Uani 1 1 d . . . . .
H45A H 1.022340 0.361437 0.546584 0.130 Uiso 1 1 calc R U . . .
H45B H 0.930673 0.341341 0.588415 0.130 Uiso 1 1 calc R U . . .
H45C H 1.045519 0.333459 0.610870 0.130 Uiso 1 1 calc R U . . .
C46 C 0.9949(7) 0.4044(3) 0.6265(4) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.984192 0.397058 0.672135 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9100(7) 0.4391(3) 0.6047(4) 0.052(2) Uani 1 1 d . . . . .
C48 C 0.8825(10) 0.4401(5) 0.5394(5) 0.088(4) Uani 1 1 d . . . . .
H48 H 0.912251 0.418137 0.510587 0.106 Uiso 1 1 calc R U . . .
C49 C 0.8118(11) 0.4737(5) 0.5190(5) 0.101(5) Uani 1 1 d . . . . .
H49 H 0.793277 0.474014 0.475792 0.121 Uiso 1 1 calc R U . . .
C50 C 0.7659(9) 0.5078(4) 0.5601(6) 0.088(4) Uani 1 1 d . . . . .
H50 H 0.719061 0.530700 0.544095 0.105 Uiso 1 1 calc R U . . .
C51 C 0.7907(7) 0.5074(3) 0.6260(4) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.7952(8) 0.5954(3) 0.6598(7) 0.099(5) Uani 1 1 d . . . . .
H52A H 0.868382 0.592252 0.667252 0.148 Uiso 1 1 calc R U . . .
H52B H 0.766443 0.618357 0.689889 0.148 Uiso 1 1 calc R U . . .
H52C H 0.783459 0.606903 0.616820 0.148 Uiso 1 1 calc R U . . .
C53 C 0.7435(6) 0.5456(3) 0.6685(5) 0.067(3) Uani 1 1 d . . . . .
H53 H 0.755385 0.535310 0.713061 0.081 Uiso 1 1 calc R U . . .
C54 C 0.6254(7) 0.5513(4) 0.6595(6) 0.089(4) Uani 1 1 d . . . . .
H54A H 0.611732 0.567854 0.619602 0.134 Uiso 1 1 calc R U . . .
H54B H 0.597488 0.570192 0.694354 0.134 Uiso 1 1 calc R U . . .
H54C H 0.593503 0.519446 0.658810 0.134 Uiso 1 1 calc R U . . .
C55 C 0.8500(4) 0.4392(2) 0.7569(3) 0.0262(13) Uani 1 1 d . . . . .
C56 C 0.9733(5) 0.4838(2) 0.8046(3) 0.0307(14) Uani 1 1 d . . . . .
C57 C 0.9673(5) 0.4990(2) 0.7431(3) 0.0311(14) Uani 1 1 d . . . . .
C58 C 1.0396(5) 0.5397(2) 0.7248(4) 0.0356(15) Uani 1 1 d . . . . .
H58 H 1.032962 0.550548 0.680091 0.043 Uiso 1 1 calc R U . . .
C59 C 1.0213(5) 0.5805(3) 0.7747(4) 0.0438(19) Uani 1 1 d . . . . .
C60 C 1.0106(6) 0.6300(3) 0.7606(6) 0.066(3) Uani 1 1 d . . . . .
H60 H 1.007156 0.640929 0.718291 0.079 Uiso 1 1 calc R U . . .
C61 C 1.0051(7) 0.6633(3) 0.8121(8) 0.090(5) Uani 1 1 d . . . . .
H61 H 0.995685 0.696568 0.804070 0.108 Uiso 1 1 calc R U . . .
C62 C 1.0133(7) 0.6471(4) 0.8737(7) 0.087(4) Uani 1 1 d . . . . .
H62 H 1.010929 0.669756 0.907085 0.104 Uiso 1 1 calc R U . . .
C63 C 1.0253(5) 0.5979(3) 0.8880(5) 0.065(3) Uani 1 1 d . . . . .
H63 H 1.030079 0.587410 0.930397 0.078 Uiso 1 1 calc R U . . .
C64 C 1.0299(5) 0.5645(3) 0.8380(4) 0.0450(19) Uani 1 1 d . . . . .
C65 C 1.0544(5) 0.5100(3) 0.8444(3) 0.0351(15) Uani 1 1 d . . . . .
H65 H 1.058845 0.498395 0.888917 0.042 Uiso 1 1 calc R U . . .
C66 C 1.1556(5) 0.5049(2) 0.8066(3) 0.0345(15) Uani 1 1 d . . . . .
C67 C 1.1490(5) 0.5207(2) 0.7429(3) 0.0295(14) Uani 1 1 d . . . . .
C68 C 1.2354(5) 0.5217(3) 0.7039(4) 0.0407(17) Uani 1 1 d . . . . .
H68 H 1.230515 0.532727 0.661690 0.049 Uiso 1 1 calc R U . . .
C69 C 1.3302(5) 0.5059(3) 0.7287(4) 0.0420(17) Uani 1 1 d . . . . .
H69 H 1.389100 0.506344 0.703006 0.050 Uiso 1 1 calc R U . . .
C70 C 1.3367(5) 0.4897(3) 0.7907(4) 0.0411(17) Uani 1 1 d . . . . .
H70 H 1.400120 0.478790 0.806563 0.049 Uiso 1 1 calc R U . . .
C71 C 1.2502(5) 0.4894(3) 0.8308(4) 0.0415(17) Uani 1 1 d . . . . .
H71 H 1.255943 0.478902 0.873161 0.050 Uiso 1 1 calc R U . . .
C72 C 0.8217(6) 0.5234(3) 0.9532(5) 0.067(3) Uani 1 1 d . . . . .
H72A H 0.808326 0.514737 0.997150 0.100 Uiso 1 1 calc R U . . .
H72B H 0.799012 0.556455 0.945523 0.100 Uiso 1 1 calc R U . . .
H72C H 0.894651 0.520930 0.944806 0.100 Uiso 1 1 calc R U . . .
C73 C 0.7624(6) 0.4881(3) 0.9085(4) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.771454 0.499440 0.864162 0.065 Uiso 1 1 calc R U . . .
C74 C 0.6453(6) 0.4909(4) 0.9254(5) 0.070(3) Uani 1 1 d . . . . .
H74A H 0.608715 0.465309 0.903063 0.106 Uiso 1 1 calc R U . . .
H74B H 0.618223 0.522257 0.912620 0.106 Uiso 1 1 calc R U . . .
H74C H 0.636435 0.486748 0.970867 0.106 Uiso 1 1 calc R U . . .
C75 C 0.8063(6) 0.4371(3) 0.9138(4) 0.0459(19) Uani 1 1 d . . . . .
C76 C 0.7813(7) 0.4077(4) 0.9663(4) 0.058(2) Uani 1 1 d . . . . .
H76 H 0.731129 0.418427 0.995204 0.069 Uiso 1 1 calc R U . . .
C77 C 0.8289(8) 0.3634(4) 0.9764(4) 0.067(3) Uani 1 1 d . . . . .
H77 H 0.807840 0.343281 1.010132 0.081 Uiso 1 1 calc R U . . .
C78 C 0.9074(7) 0.3487(3) 0.9368(4) 0.056(2) Uani 1 1 d . . . . .
H78 H 0.943119 0.319962 0.946418 0.067 Uiso 1 1 calc R U . . .
C79 C 0.9360(6) 0.3756(3) 0.8820(3) 0.0396(16) Uani 1 1 d . . . . .
C80 C 0.8803(5) 0.4189(3) 0.8715(3) 0.0336(15) Uani 1 1 d . . . . .
C81 C 1.0269(7) 0.3598(3) 0.8412(4) 0.052(2) Uani 1 1 d . . . . .
H81 H 1.023731 0.377425 0.800160 0.063 Uiso 1 1 calc R U . . .
C82 C 1.0276(7) 0.3049(3) 0.8273(4) 0.059(2) Uani 1 1 d . . . . .
H82A H 1.048057 0.287409 0.865356 0.089 Uiso 1 1 calc R U . . .
H82B H 1.075857 0.298096 0.793375 0.089 Uiso 1 1 calc R U . . .
H82C H 0.959508 0.294592 0.814552 0.089 Uiso 1 1 calc R U . . .
C83 C 1.1266(6) 0.3740(3) 0.8755(5) 0.070(3) Uani 1 1 d . . . . .
H83A H 1.124306 0.408211 0.886573 0.104 Uiso 1 1 calc R U . . .
H83B H 1.184622 0.368016 0.847720 0.104 Uiso 1 1 calc R U . . .
H83C H 1.133871 0.354731 0.913899 0.104 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 2.3138(16) . ?
Pd1 Cl3 2.4009(14) . ?
Pd1 Cl4 2.2802(17) . ?
Pd1 C17 1.982(5) . ?
Pd2 Cl1 2.3921(15) . ?
Pd2 Cl2 2.2734(17) . ?
Pd2 Cl3 2.3219(16) . ?
Pd2 C55 1.975(5) . ?
N1 C9 1.368(7) . ?
N1 C17 1.379(7) . ?
N1 C35 1.450(7) . ?
N2 C8 1.382(7) . ?
N2 C17 1.361(7) . ?
N2 C18 1.448(8) . ?
N3 C019 1.457(8) . ?
N3 C55 1.352(8) . ?
N3 C57 1.398(8) . ?
N4 C55 1.360(7) . ?
N4 C56 1.385(8) . ?
N4 C80 1.454(8) . ?
C1 C2 1.369(9) . ?
C1 C6 1.388(9) . ?
C1 C10 1.548(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(9) . ?
C6 C7 1.520(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.508(8) . ?
C7 C12 1.551(8) . ?
C8 C9 1.333(8) . ?
C9 C10 1.515(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.548(9) . ?
C11 C12 1.378(9) . ?
C11 C16 1.381(9) . ?
C12 C13 1.396(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(10) . ?
C16 H16 0.9300 . ?
C18 C19 1.422(8) . ?
C18 C23 1.381(10) . ?
C019 C47 1.396(11) . ?
C019 C51 1.381(11) . ?
C19 C20 1.400(9) . ?
C19 C28 1.492(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(9) . ?
C23 C24 1.519(9) . ?
C24 H24 0.9800 . ?
C24 C25 1.542(10) . ?
C24 C26 1.504(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.529(10) . ?
C28 H28 0.9800 . ?
C28 C29 1.531(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C33 1.527(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.536(10) . ?
C33 H33 0.9800 . ?
C33 C34 1.497(10) . ?
C34 C35 1.412(9) . ?
C34 C39 1.397(9) . ?
C35 C36 1.398(10) . ?
C36 C37 1.389(9) . ?
C36 C40 1.519(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9800 . ?
C40 C41 1.530(10) . ?
C40 C42 1.540(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C46 1.524(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.534(11) . ?
C46 H46 0.9800 . ?
C46 C47 1.517(13) . ?
C47 C48 1.403(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.360(17) . ?
C49 H49 0.9300 . ?
C49 C50 1.394(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.408(13) . ?
C51 C53 1.495(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C53 1.522(12) . ?
C53 H53 0.9800 . ?
C53 C54 1.543(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 C57 1.347(9) . ?
C56 C65 1.512(8) . ?
C57 C58 1.497(9) . ?
C58 H58 0.9800 . ?
C58 C59 1.538(10) . ?
C58 C67 1.548(8) . ?
C59 C60 1.388(10) . ?
C59 C64 1.392(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.405(15) . ?
C61 H61 0.9300 . ?
C61 C62 1.358(17) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(15) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(10) . ?
C64 C65 1.524(10) . ?
C65 H65 0.9800 . ?
C65 C66 1.532(10) . ?
C66 C67 1.397(9) . ?
C66 C71 1.385(9) . ?
C67 C68 1.380(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.396(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.365(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.393(10) . ?
C71 H71 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C73 1.538(11) . ?
C73 H73 0.9800 . ?
C73 C74 1.554(10) . ?
C73 C75 1.504(12) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.392(11) . ?
C75 C80 1.391(10) . ?
C76 H76 0.9300 . ?
C76 C77 1.371(13) . ?
C77 H77 0.9300 . ?
C77 C78 1.366(13) . ?
C78 H78 0.9300 . ?
C78 C79 1.405(10) . ?
C79 C80 1.397(10) . ?
C79 C81 1.512(11) . ?
C81 H81 0.9800 . ?
C81 C82 1.520(11) . ?
C81 C83 1.522(12) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 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
Cl1 Pd1 Cl3 84.00(6) . . ?
Cl4 Pd1 Cl1 174.81(6) . . ?
Cl4 Pd1 Cl3 92.18(6) . . ?
C17 Pd1 Cl1 95.02(18) . . ?
C17 Pd1 Cl3 178.26(17) . . ?
C17 Pd1 Cl4 88.88(18) . . ?
Cl2 Pd2 Cl1 91.80(6) . . ?
Cl2 Pd2 Cl3 175.83(6) . . ?
Cl3 Pd2 Cl1 84.03(5) . . ?
C55 Pd2 Cl1 178.76(19) . . ?
C55 Pd2 Cl2 88.05(18) . . ?
C55 Pd2 Cl3 96.12(18) . . ?
Pd1 Cl1 Pd2 89.88(5) . . ?
Pd2 Cl3 Pd1 89.47(5) . . ?
C9 N1 C17 107.6(5) . . ?
C9 N1 C35 122.4(5) . . ?
C17 N1 C35 127.1(5) . . ?
C8 N2 C18 124.7(5) . . ?
C17 N2 C8 108.6(5) . . ?
C17 N2 C18 126.4(5) . . ?
C55 N3 C019 125.3(5) . . ?
C55 N3 C57 109.3(5) . . ?
C57 N3 C019 125.3(6) . . ?
C55 N4 C56 108.9(5) . . ?
C55 N4 C80 123.4(5) . . ?
C56 N4 C80 127.8(5) . . ?
C2 C1 C6 120.6(6) . . ?
C2 C1 C10 125.6(6) . . ?
C6 C1 C10 113.7(6) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 114.1(5) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 125.8(6) . . ?
C6 C7 H7 114.3 . . ?
C6 C7 C12 102.8(5) . . ?
C8 C7 C6 105.1(5) . . ?
C8 C7 H7 114.3 . . ?
C8 C7 C12 104.6(5) . . ?
C12 C7 H7 114.3 . . ?
N2 C8 C7 136.7(5) . . ?
C9 C8 N2 107.5(5) . . ?
C9 C8 C7 115.7(5) . . ?
N1 C9 C10 135.5(6) . . ?
C8 C9 N1 109.3(5) . . ?
C8 C9 C10 115.1(5) . . ?
C1 C10 H10 114.5 . . ?
C1 C10 C11 102.6(5) . . ?
C9 C10 C1 104.7(5) . . ?
C9 C10 H10 114.5 . . ?
C9 C10 C11 104.8(5) . . ?
C11 C10 H10 114.5 . . ?
C12 C11 C10 113.6(5) . . ?
C12 C11 C16 121.0(6) . . ?
C16 C11 C10 125.4(6) . . ?
C11 C12 C7 114.1(5) . . ?
C11 C12 C13 120.3(6) . . ?
C13 C12 C7 125.5(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(7) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 118.8(7) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N1 C17 Pd1 126.4(4) . . ?
N2 C17 Pd1 126.0(4) . . ?
N2 C17 N1 106.9(5) . . ?
C19 C18 N2 117.2(6) . . ?
C23 C18 N2 118.7(5) . . ?
C23 C18 C19 124.1(6) . . ?
C47 C019 N3 117.3(6) . . ?
C51 C019 N3 118.6(7) . . ?
C51 C019 C47 124.1(7) . . ?
C18 C19 C28 123.0(6) . . ?
C20 C19 C18 115.8(6) . . ?
C20 C19 C28 121.1(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(7) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 116.6(6) . . ?
C18 C23 C24 124.7(6) . . ?
C22 C23 C24 118.4(6) . . ?
C23 C24 H24 108.3 . . ?
C23 C24 C25 107.7(6) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 C23 115.3(6) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 108.9(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C19 C28 C27 109.3(6) . . ?
C19 C28 H28 108.3 . . ?
C19 C28 C29 112.5(6) . . ?
C27 C28 H28 108.3 . . ?
C27 C28 C29 110.1(6) . . ?
C29 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C30 H30A 109.5 . . ?
C33 C30 H30B 109.5 . . ?
C33 C30 H30C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C30 C33 C32 109.6(7) . . ?
C30 C33 H33 107.7 . . ?
C32 C33 H33 107.7 . . ?
C34 C33 C30 113.1(7) . . ?
C34 C33 C32 110.9(6) . . ?
C34 C33 H33 107.7 . . ?
C35 C34 C33 124.0(6) . . ?
C39 C34 C33 119.9(6) . . ?
C39 C34 C35 116.0(6) . . ?
C34 C35 N1 116.5(6) . . ?
C36 C35 N1 119.8(6) . . ?
C36 C35 C34 123.3(6) . . ?
C35 C36 C40 124.3(6) . . ?
C37 C36 C35 116.7(6) . . ?
C37 C36 C40 119.1(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(7) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.1 . . ?
C38 C39 C34 121.7(7) . . ?
C38 C39 H39 119.1 . . ?
C36 C40 H40 108.4 . . ?
C36 C40 C41 109.6(6) . . ?
C36 C40 C42 112.6(6) . . ?
C41 C40 H40 108.4 . . ?
C41 C40 C42 109.3(7) . . ?
C42 C40 H40 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C43 C46 C45 108.5(8) . . ?
C43 C46 H46 108.3 . . ?
C45 C46 H46 108.3 . . ?
C47 C46 C43 109.0(8) . . ?
C47 C46 C45 114.4(8) . . ?
C47 C46 H46 108.3 . . ?
C019 C47 C46 123.0(7) . . ?
C019 C47 C48 117.9(10) . . ?
C48 C47 C46 118.9(9) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(12) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(10) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(10) . . ?
C51 C50 H50 120.1 . . ?
C019 C51 C50 116.5(10) . . ?
C019 C51 C53 124.8(8) . . ?
C50 C51 C53 118.5(9) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C51 C53 C52 111.7(9) . . ?
C51 C53 H53 107.3 . . ?
C51 C53 C54 113.7(8) . . ?
C52 C53 H53 107.3 . . ?
C52 C53 C54 109.2(7) . . ?
C54 C53 H53 107.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 Pd2 125.7(4) . . ?
N3 C55 N4 107.0(5) . . ?
N4 C55 Pd2 127.2(5) . . ?
N4 C56 C65 137.4(6) . . ?
C57 C56 N4 108.1(5) . . ?
C57 C56 C65 114.5(6) . . ?
N3 C57 C58 137.6(6) . . ?
C56 C57 N3 106.7(6) . . ?
C56 C57 C58 115.7(6) . . ?
C57 C58 H58 114.2 . . ?
C57 C58 C59 105.4(6) . . ?
C57 C58 C67 105.1(5) . . ?
C59 C58 H58 114.2 . . ?
C59 C58 C67 102.6(5) . . ?
C67 C58 H58 114.2 . . ?
C60 C59 C58 125.1(9) . . ?
C60 C59 C64 120.7(8) . . ?
C64 C59 C58 113.7(6) . . ?
C59 C60 H60 121.0 . . ?
C59 C60 C61 118.0(10) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(9) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7(10) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.8(11) . . ?
C64 C63 H63 120.6 . . ?
C59 C64 C65 113.7(6) . . ?
C63 C64 C59 120.2(8) . . ?
C63 C64 C65 125.8(9) . . ?
C56 C65 C64 105.6(5) . . ?
C56 C65 H65 114.0 . . ?
C56 C65 C66 105.4(5) . . ?
C64 C65 H65 114.0 . . ?
C64 C65 C66 102.7(6) . . ?
C66 C65 H65 114.0 . . ?
C67 C66 C65 114.1(6) . . ?
C71 C66 C65 126.4(6) . . ?
C71 C66 C67 119.4(7) . . ?
C66 C67 C58 112.9(6) . . ?
C68 C67 C58 126.0(6) . . ?
C68 C67 C66 121.0(6) . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119.0(7) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(7) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(7) . . ?
C71 C70 H70 119.4 . . ?
C66 C71 C70 119.1(7) . . ?
C66 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 H73 108.3 . . ?
C72 C73 C74 108.4(7) . . ?
C74 C73 H73 108.3 . . ?
C75 C73 C72 110.2(7) . . ?
C75 C73 H73 108.3 . . ?
C75 C73 C74 113.2(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C73 120.0(8) . . ?
C80 C75 C73 122.7(8) . . ?
C80 C75 C76 116.9(8) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.4(8) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(9) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 118.9 . . ?
C77 C78 C79 122.2(8) . . ?
C79 C78 H78 118.9 . . ?
C78 C79 C81 120.8(7) . . ?
C80 C79 C78 115.6(7) . . ?
C80 C79 C81 123.5(7) . . ?
C75 C80 N4 118.3(6) . . ?
C75 C80 C79 123.6(7) . . ?
C79 C80 N4 118.0(6) . . ?
C79 C81 H81 108.5 . . ?
C79 C81 C82 113.1(8) . . ?
C79 C81 C83 108.6(7) . . ?
C82 C81 H81 108.5 . . ?
C82 C81 C83 109.5(7) . . ?
C83 C81 H81 108.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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
N1 C9 C10 C1 124.5(7) . . . . ?
N1 C9 C10 C11 -127.9(7) . . . . ?
N1 C35 C36 C37 168.6(5) . . . . ?
N1 C35 C36 C40 -11.9(9) . . . . ?
N2 C8 C9 N1 -0.1(7) . . . . ?
N2 C8 C9 C10 178.2(5) . . . . ?
N2 C18 C19 C20 179.5(5) . . . . ?
N2 C18 C19 C28 -4.7(9) . . . . ?
N2 C18 C23 C22 -178.2(6) . . . . ?
N2 C18 C23 C24 7.3(9) . . . . ?
N3 C019 C47 C46 -6.0(10) . . . . ?
N3 C019 C47 C48 178.8(8) . . . . ?
N3 C019 C51 C50 -179.6(8) . . . . ?
N3 C019 C51 C53 4.5(11) . . . . ?
N3 C57 C58 C59 126.6(8) . . . . ?
N3 C57 C58 C67 -125.5(8) . . . . ?
N4 C56 C57 N3 0.2(7) . . . . ?
N4 C56 C57 C58 179.8(5) . . . . ?
N4 C56 C65 C64 -126.6(8) . . . . ?
N4 C56 C65 C66 125.1(8) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C1 C6 C7 C8 -52.7(6) . . . . ?
C1 C6 C7 C12 56.6(6) . . . . ?
C1 C10 C11 C12 56.2(6) . . . . ?
C1 C10 C11 C16 -122.1(7) . . . . ?
C2 C1 C6 C5 -0.8(9) . . . . ?
C2 C1 C6 C7 -178.4(5) . . . . ?
C2 C1 C10 C9 -129.2(6) . . . . ?
C2 C1 C10 C11 121.6(6) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 178.3(6) . . . . ?
C5 C6 C7 C8 129.9(6) . . . . ?
C5 C6 C7 C12 -120.8(6) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
C6 C1 C10 C9 53.0(6) . . . . ?
C6 C1 C10 C11 -56.3(6) . . . . ?
C6 C7 C8 N2 -123.7(7) . . . . ?
C6 C7 C8 C9 54.4(7) . . . . ?
C6 C7 C12 C11 -56.5(6) . . . . ?
C6 C7 C12 C13 120.3(7) . . . . ?
C7 C8 C9 N1 -178.8(5) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C7 C12 C13 C14 -178.7(6) . . . . ?
C8 N2 C17 Pd1 -171.4(4) . . . . ?
C8 N2 C17 N1 -0.2(6) . . . . ?
C8 N2 C18 C19 100.2(7) . . . . ?
C8 N2 C18 C23 -76.7(8) . . . . ?
C8 C7 C12 C11 53.1(7) . . . . ?
C8 C7 C12 C13 -130.0(7) . . . . ?
C8 C9 C10 C1 -53.1(7) . . . . ?
C8 C9 C10 C11 54.5(7) . . . . ?
C9 N1 C17 Pd1 171.3(4) . . . . ?
C9 N1 C17 N2 0.1(6) . . . . ?
C9 N1 C35 C34 88.1(7) . . . . ?
C9 N1 C35 C36 -84.6(7) . . . . ?
C9 C10 C11 C12 -52.9(7) . . . . ?
C9 C10 C11 C16 128.8(6) . . . . ?
C10 C1 C2 C3 -177.5(6) . . . . ?
C10 C1 C6 C5 177.2(6) . . . . ?
C10 C1 C6 C7 -0.4(7) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C10 C11 C12 C13 -177.4(6) . . . . ?
C10 C11 C16 C15 179.2(6) . . . . ?
C11 C12 C13 C14 -2.0(10) . . . . ?
C12 C7 C8 N2 128.4(7) . . . . ?
C12 C7 C8 C9 -53.5(7) . . . . ?
C12 C11 C16 C15 1.0(10) . . . . ?
C12 C13 C14 C15 1.0(11) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 C11 -2.0(10) . . . . ?
C16 C11 C12 C7 178.0(6) . . . . ?
C16 C11 C12 C13 1.0(10) . . . . ?
C17 N1 C9 C8 0.0(7) . . . . ?
C17 N1 C9 C10 -177.8(7) . . . . ?
C17 N1 C35 C34 -70.3(8) . . . . ?
C17 N1 C35 C36 117.0(7) . . . . ?
C17 N2 C8 C7 178.4(7) . . . . ?
C17 N2 C8 C9 0.2(7) . . . . ?
C17 N2 C18 C19 -86.9(7) . . . . ?
C17 N2 C18 C23 96.1(7) . . . . ?
C18 N2 C8 C7 -7.6(11) . . . . ?
C18 N2 C8 C9 174.1(5) . . . . ?
C18 N2 C17 Pd1 14.8(8) . . . . ?
C18 N2 C17 N1 -174.0(5) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C18 C19 C28 C27 -96.7(7) . . . . ?
C18 C19 C28 C29 140.7(7) . . . . ?
C18 C23 C24 C25 113.1(7) . . . . ?
C18 C23 C24 C26 -125.2(7) . . . . ?
C019 N3 C55 Pd2 -8.4(9) . . . . ?
C019 N3 C55 N4 175.5(6) . . . . ?
C019 N3 C57 C56 -175.9(6) . . . . ?
C019 N3 C57 C58 4.6(12) . . . . ?
C019 C47 C48 C49 0.1(15) . . . . ?
C019 C51 C53 C52 100.1(10) . . . . ?
C019 C51 C53 C54 -135.8(9) . . . . ?
C19 C18 C23 C22 5.1(10) . . . . ?
C19 C18 C23 C24 -169.4(6) . . . . ?
C19 C20 C21 C22 1.3(11) . . . . ?
C20 C19 C28 C27 78.9(8) . . . . ?
C20 C19 C28 C29 -43.7(9) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C18 -3.1(10) . . . . ?
C21 C22 C23 C24 171.7(6) . . . . ?
C22 C23 C24 C25 -61.3(8) . . . . ?
C22 C23 C24 C26 60.4(9) . . . . ?
C23 C18 C19 C20 -3.8(9) . . . . ?
C23 C18 C19 C28 172.0(6) . . . . ?
C28 C19 C20 C21 -175.5(6) . . . . ?
C30 C33 C34 C35 139.7(7) . . . . ?
C30 C33 C34 C39 -42.9(9) . . . . ?
C32 C33 C34 C35 -96.7(7) . . . . ?
C32 C33 C34 C39 80.7(8) . . . . ?
C33 C34 C35 N1 7.8(8) . . . . ?
C33 C34 C35 C36 -179.8(6) . . . . ?
C33 C34 C39 C38 -177.1(6) . . . . ?
C34 C35 C36 C37 -3.6(9) . . . . ?
C34 C35 C36 C40 175.9(6) . . . . ?
C35 N1 C9 C8 -162.1(6) . . . . ?
C35 N1 C9 C10 20.2(10) . . . . ?
C35 N1 C17 Pd1 -27.7(9) . . . . ?
C35 N1 C17 N2 161.1(5) . . . . ?
C35 C34 C39 C38 0.5(10) . . . . ?
C35 C36 C37 C38 1.2(10) . . . . ?
C35 C36 C40 C41 -122.5(7) . . . . ?
C35 C36 C40 C42 115.7(7) . . . . ?
C36 C37 C38 C39 1.9(11) . . . . ?
C37 C36 C40 C41 57.0(8) . . . . ?
C37 C36 C40 C42 -64.9(8) . . . . ?
C37 C38 C39 C34 -2.7(11) . . . . ?
C39 C34 C35 N1 -169.7(5) . . . . ?
C39 C34 C35 C36 2.7(9) . . . . ?
C40 C36 C37 C38 -178.3(6) . . . . ?
C43 C46 C47 C019 -87.8(10) . . . . ?
C43 C46 C47 C48 87.3(10) . . . . ?
C45 C46 C47 C019 150.6(8) . . . . ?
C45 C46 C47 C48 -34.3(12) . . . . ?
C46 C47 C48 C49 -175.2(10) . . . . ?
C47 C019 C51 C50 -0.6(12) . . . . ?
C47 C019 C51 C53 -176.5(7) . . . . ?
C47 C48 C49 C50 0.7(19) . . . . ?
C48 C49 C50 C51 -1.5(19) . . . . ?
C49 C50 C51 C019 1.4(15) . . . . ?
C49 C50 C51 C53 177.6(10) . . . . ?
C50 C51 C53 C52 -75.7(11) . . . . ?
C50 C51 C53 C54 48.4(12) . . . . ?
C51 C019 C47 C46 175.0(7) . . . . ?
C51 C019 C47 C48 -0.2(12) . . . . ?
C55 N3 C019 C47 -81.4(8) . . . . ?
C55 N3 C019 C51 97.6(8) . . . . ?
C55 N3 C57 C56 0.4(7) . . . . ?
C55 N3 C57 C58 -179.0(7) . . . . ?
C55 N4 C56 C57 -0.8(7) . . . . ?
C55 N4 C56 C65 -179.5(7) . . . . ?
C55 N4 C80 C75 -90.1(8) . . . . ?
C55 N4 C80 C79 90.2(7) . . . . ?
C56 N4 C55 Pd2 -175.0(4) . . . . ?
C56 N4 C55 N3 1.0(7) . . . . ?
C56 N4 C80 C75 89.2(8) . . . . ?
C56 N4 C80 C79 -90.6(8) . . . . ?
C56 C57 C58 C59 -52.8(7) . . . . ?
C56 C57 C58 C67 55.1(8) . . . . ?
C56 C65 C66 C67 53.4(7) . . . . ?
C56 C65 C66 C71 -130.8(7) . . . . ?
C57 N3 C019 C47 94.4(8) . . . . ?
C57 N3 C019 C51 -86.6(9) . . . . ?
C57 N3 C55 Pd2 175.2(4) . . . . ?
C57 N3 C55 N4 -0.9(7) . . . . ?
C57 C56 C65 C64 54.8(8) . . . . ?
C57 C56 C65 C66 -53.5(8) . . . . ?
C57 C58 C59 C60 -135.0(7) . . . . ?
C57 C58 C59 C64 53.2(7) . . . . ?
C57 C58 C67 C66 -53.3(7) . . . . ?
C57 C58 C67 C68 131.3(7) . . . . ?
C58 C59 C60 C61 -173.5(7) . . . . ?
C58 C59 C64 C63 173.8(6) . . . . ?
C58 C59 C64 C65 -0.7(8) . . . . ?
C58 C67 C68 C69 176.1(6) . . . . ?
C59 C58 C67 C66 56.8(7) . . . . ?
C59 C58 C67 C68 -118.7(7) . . . . ?
C59 C60 C61 C62 2.0(13) . . . . ?
C59 C64 C65 C56 -52.7(7) . . . . ?
C59 C64 C65 C66 57.5(7) . . . . ?
C60 C59 C64 C63 1.6(10) . . . . ?
C60 C59 C64 C65 -172.9(6) . . . . ?
C60 C61 C62 C63 -1.3(15) . . . . ?
C61 C62 C63 C64 0.7(14) . . . . ?
C62 C63 C64 C59 -0.8(11) . . . . ?
C62 C63 C64 C65 173.0(7) . . . . ?
C63 C64 C65 C56 133.2(7) . . . . ?
C63 C64 C65 C66 -116.6(8) . . . . ?
C64 C59 C60 C61 -2.2(11) . . . . ?
C64 C65 C66 C67 -57.0(7) . . . . ?
C64 C65 C66 C71 118.9(8) . . . . ?
C65 C56 C57 N3 179.2(5) . . . . ?
C65 C56 C57 C58 -1.2(8) . . . . ?
C65 C66 C67 C58 -0.3(8) . . . . ?
C65 C66 C67 C68 175.4(6) . . . . ?
C65 C66 C71 C70 -176.0(7) . . . . ?
C66 C67 C68 C69 0.9(10) . . . . ?
C67 C58 C59 C60 115.3(7) . . . . ?
C67 C58 C59 C64 -56.5(7) . . . . ?
C67 C66 C71 C70 -0.3(11) . . . . ?
C67 C68 C69 C70 0.0(11) . . . . ?
C68 C69 C70 C71 -1.1(11) . . . . ?
C69 C70 C71 C66 1.2(11) . . . . ?
C71 C66 C67 C58 -176.5(6) . . . . ?
C71 C66 C67 C68 -0.7(10) . . . . ?
C72 C73 C75 C76 77.7(9) . . . . ?
C72 C73 C75 C80 -95.6(9) . . . . ?
C73 C75 C76 C77 -172.5(8) . . . . ?
C73 C75 C80 N4 -12.0(10) . . . . ?
C73 C75 C80 C79 167.8(7) . . . . ?
C74 C73 C75 C76 -43.9(11) . . . . ?
C74 C73 C75 C80 142.8(8) . . . . ?
C75 C76 C77 C78 4.3(14) . . . . ?
C76 C75 C80 N4 174.5(6) . . . . ?
C76 C75 C80 C79 -5.8(11) . . . . ?
C76 C77 C78 C79 -5.7(14) . . . . ?
C77 C78 C79 C80 1.4(12) . . . . ?
C77 C78 C79 C81 176.8(8) . . . . ?
C78 C79 C80 N4 -175.8(6) . . . . ?
C78 C79 C80 C75 4.5(10) . . . . ?
C78 C79 C81 C82 45.1(10) . . . . ?
C78 C79 C81 C83 -76.6(10) . . . . ?
C80 N4 C55 Pd2 4.4(9) . . . . ?
C80 N4 C55 N3 -179.6(5) . . . . ?
C80 N4 C56 C57 179.9(6) . . . . ?
C80 N4 C56 C65 1.2(12) . . . . ?
C80 C75 C76 C77 1.2(12) . . . . ?
C80 C79 C81 C82 -139.8(7) . . . . ?
C80 C79 C81 C83 98.5(8) . . . . ?
C81 C79 C80 N4 8.9(10) . . . . ?
C81 C79 C80 C75 -170.8(7) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.367
_oxdiff_exptl_absorpt_empirical_full_min 0.572
