# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_B4_a
_database_code_depnum_ccdc_archive 'CCDC 2174493'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H80 Cl2 N4 Pd2'
_chemical_formula_weight         1309.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   22.260(8)
_cell_length_b                   14.479(6)
_cell_length_c                   22.541(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.10(4)
_cell_angle_gamma                90
_cell_volume                     6980(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30836
_cell_measurement_theta_min      2.276
_cell_measurement_theta_max      26.000

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30836
_diffrn_reflns_av_unetI/netI     0.7438
_diffrn_reflns_av_R_equivalents  0.2734
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13715
_reflns_number_gt                2194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13715
_refine_ls_number_parameters     752
_refine_ls_number_restraints     1050
_refine_ls_R_factor_all          0.4374
_refine_ls_R_factor_gt           0.1364
_refine_ls_wR_factor_ref         0.3906
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_RINTA01_B4_a                
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The quality of the data is poor due to the crystal quality and
very small size
Additionally the crystal is very weak diffracting
;
_vrf_PLAT020_B4_a                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.273 Report
RESPONSE: The quality of the data is poor due to the crystal quality and
very small size
Additionally the crystal is very weak diffracting
;
_vrf_PLAT026_B4_a                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        16% Check 
RESPONSE: The quality of the data is poor due to the crystal quality and 
very small size
Additionally the crystal is very weak diffracting
;
_vrf_PLAT601_B4_a                
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        306 Ang**3
RESPONSE: The quality of the data is poor which did not allow the modeling 
of a disordered solvent  
;
_vrf_PLAT930_B4_a                
;
PROBLEM: FCF-based   Twin Law         [ 3-5 3] Est.d BASF       0.87 Check 
RESPONSE: Checked with Olex2-1.3 and after adding the relevant Twin Matrix
no better model was obtained 
;
_vrf_PLAT084_B4_a                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The quality of the data is poor due to the crystal quality and
very small size
Additionally the crystal is very weak diffracting 
;
_vrf_PLAT342_B4_a                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03583 Ang.  
RESPONSE: The quality of the data is poor due to the crystal quality and
very small size
Additionally the crystal is very weak diffracting
;
# end Validation Reply Form

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
C1A C 1.0304(10) 0.7156(16) 0.7607(10) 0.047(7) Uani 1 1 d . U . . .
C1B C 0.6439(10) 0.7780(16) 0.4125(11) 0.048(7) Uani 1 1 d . U . . .
C2A C 1.0380(9) 0.6256(15) 0.8480(10) 0.046(4) Uani 1 1 d . U . . .
H2A H 1.0262 0.5882 0.8764 0.055 Uiso 1 1 calc R U . . .
C2B C 0.5652(10) 0.8760(16) 0.3573(10) 0.053(4) Uani 1 1 d . U . . .
H2B H 0.5339 0.9206 0.3495 0.064 Uiso 1 1 calc R U . . .
C3A C 1.0951(10) 0.6638(16) 0.8536(10) 0.045(3) Uani 1 1 d . U . . .
C3B C 0.5900(11) 0.8337(17) 0.3157(11) 0.054(3) Uani 1 1 d . U . . .
C4A C 1.1530(9) 0.6627(15) 0.9008(10) 0.046(3) Uani 1 1 d . U . . .
H4A H 1.1563 0.6330 0.9382 0.056 Uiso 1 1 calc R U . . .
C4B C 0.5759(10) 0.8364(15) 0.2502(10) 0.054(3) Uani 1 1 d . U . . .
H4B H 0.5409 0.8675 0.2265 0.065 Uiso 1 1 calc R U . . .
C5A C 1.2031(10) 0.7056(15) 0.8902(10) 0.048(3) Uani 1 1 d . U . . .
H5A H 1.2416 0.7049 0.9200 0.058 Uiso 1 1 calc R U . . .
C5B C 0.6130(10) 0.7947(16) 0.2250(10) 0.054(3) Uani 1 1 d . U . . .
H5B H 0.6062 0.8014 0.1826 0.064 Uiso 1 1 calc R U . . .
C6A C 1.1962(10) 0.7502(15) 0.8350(10) 0.049(3) Uani 1 1 d . U . . .
H6A H 1.2316 0.7787 0.8291 0.059 Uiso 1 1 calc R U . . .
C6B C 0.6638(10) 0.7391(16) 0.2570(10) 0.053(3) Uani 1 1 d . U . . .
H6B H 0.6864 0.7087 0.2339 0.064 Uiso 1 1 calc R U . . .
C7A C 1.1417(11) 0.7569(16) 0.7872(11) 0.049(3) Uani 1 1 d . U . . .
C7B C 0.6831(11) 0.7261(17) 0.3234(11) 0.053(3) Uani 1 1 d . U . . .
C8A C 1.1411(9) 0.7949(17) 0.7264(10) 0.050(3) Uani 1 1 d . U . . .
C8B C 0.7412(11) 0.6875(19) 0.3580(10) 0.054(3) Uani 1 1 d . U . . .
C9A C 1.1334(10) 0.7411(18) 0.6745(11) 0.051(3) Uani 1 1 d . U . . .
C9B C 0.7439(11) 0.5936(19) 0.3533(11) 0.057(3) Uani 1 1 d . U . . .
C10A C 1.1312(9) 0.7718(17) 0.6175(11) 0.053(3) Uani 1 1 d . U . . .
H10A H 1.1203 0.7327 0.5834 0.064 Uiso 1 1 calc R U . . .
C10B C 0.8054(10) 0.5602(18) 0.3897(10) 0.058(3) Uani 1 1 d . U . . .
H10B H 0.8128 0.4970 0.3899 0.069 Uiso 1 1 calc R U . . .
C11A C 1.1460(10) 0.8643(18) 0.6113(11) 0.054(3) Uani 1 1 d . U . . .
C11B C 0.8516(11) 0.6142(19) 0.4227(11) 0.057(3) Uani 1 1 d . U . . .
C12A C 1.1541(9) 0.9206(17) 0.6635(10) 0.053(3) Uani 1 1 d . U . . .
H12A H 1.1611 0.9832 0.6588 0.063 Uiso 1 1 calc R U . . .
C12B C 0.8412(10) 0.7063(18) 0.4207(10) 0.057(3) Uani 1 1 d . U . . .
H12B H 0.8740 0.7434 0.4425 0.069 Uiso 1 1 calc R U . . .
C13A C 1.1527(10) 0.8912(17) 0.7206(11) 0.052(3) Uani 1 1 d . U . . .
C13B C 0.7871(11) 0.7502(19) 0.3900(11) 0.056(3) Uani 1 1 d . U . . .
C14A C 1.1260(9) 0.6378(15) 0.6838(10) 0.054(4) Uani 1 1 d . U . . .
H14A H 1.1070 0.6092 0.6447 0.081 Uiso 1 1 calc R U . . .
H14B H 1.1000 0.6285 0.7109 0.081 Uiso 1 1 calc R U . . .
H14C H 1.1663 0.6108 0.7017 0.081 Uiso 1 1 calc R U . . .
C14B C 0.6949(10) 0.5294(16) 0.3202(10) 0.063(4) Uani 1 1 d . U . . .
H14D H 0.6558 0.5518 0.2987 0.076 Uiso 1 1 calc R U . . .
H14E H 0.7031 0.4664 0.3207 0.076 Uiso 1 1 calc R U . . .
C15A C 1.1536(10) 0.8996(16) 0.5500(10) 0.062(4) Uani 1 1 d . U . . .
H15A H 1.1523 0.8485 0.5226 0.092 Uiso 1 1 calc R U . . .
H15B H 1.1930 0.9309 0.5570 0.092 Uiso 1 1 calc R U . . .
H15C H 1.1203 0.9417 0.5318 0.092 Uiso 1 1 calc R U . . .
C15B C 0.9184(9) 0.5689(16) 0.4573(10) 0.065(4) Uani 1 1 d . U . . .
H15D H 0.9417 0.6109 0.4881 0.097 Uiso 1 1 calc R U . . .
H15E H 0.9413 0.5569 0.4277 0.097 Uiso 1 1 calc R U . . .
H15F H 0.9120 0.5121 0.4766 0.097 Uiso 1 1 calc R U . . .
C16A C 1.1682(9) 0.9564(15) 0.7733(9) 0.053(4) Uani 1 1 d . U . . .
H16A H 1.2092 0.9428 0.7995 0.079 Uiso 1 1 calc R U . . .
H16B H 1.1382 0.9502 0.7965 0.079 Uiso 1 1 calc R U . . .
H16C H 1.1673 1.0185 0.7581 0.079 Uiso 1 1 calc R U . . .
C16B C 0.7818(10) 0.8491(15) 0.3902(10) 0.059(4) Uani 1 1 d . U . . .
H16D H 0.7470 0.8682 0.3567 0.089 Uiso 1 1 calc R U . . .
H16E H 0.8195 0.8764 0.3855 0.089 Uiso 1 1 calc R U . . .
H16F H 0.7753 0.8689 0.4286 0.089 Uiso 1 1 calc R U . . .
C17A C 0.9362(13) 0.613(2) 0.7615(12) 0.075(3) Uani 1 1 d . U . . .
C17B C 0.5802(11) 0.8624(19) 0.4711(12) 0.065(3) Uani 1 1 d . U . . .
C18A C 0.9400(13) 0.531(2) 0.7364(12) 0.076(3) Uani 1 1 d . U . . .
C18B C 0.5319(11) 0.8098(19) 0.4871(11) 0.066(3) Uani 1 1 d . U . . .
C19A C 0.8789(12) 0.4872(19) 0.7144(11) 0.077(3) Uani 1 1 d . U . . .
H19A H 0.8756 0.4254 0.7027 0.092 Uiso 1 1 calc R U . . .
C19B C 0.5171(11) 0.8488(17) 0.5389(11) 0.064(3) Uani 1 1 d . U . . .
H19B H 0.4850 0.8218 0.5520 0.077 Uiso 1 1 calc R U . . .
C20A C 0.8276(12) 0.537(2) 0.7113(11) 0.077(3) Uani 1 1 d . U . . .
H20A H 0.7891 0.5105 0.6924 0.093 Uiso 1 1 calc R U . . .
C20B C 0.5459(11) 0.9211(18) 0.5699(11) 0.065(3) Uani 1 1 d . U . . .
H20B H 0.5324 0.9408 0.6033 0.078 Uiso 1 1 calc R U . . .
C21A C 0.8275(12) 0.624(2) 0.7335(11) 0.077(3) Uani 1 1 d . U . . .
H21A H 0.7902 0.6550 0.7310 0.093 Uiso 1 1 calc R U . . .
C21B C 0.5926(10) 0.9686(17) 0.5579(11) 0.065(3) Uani 1 1 d . U . . .
H21B H 0.6109 1.0201 0.5804 0.078 Uiso 1 1 calc R U . . .
C22A C 0.8842(13) 0.666(2) 0.7599(12) 0.077(3) Uani 1 1 d . U . . .
C22B C 0.6125(11) 0.9307(19) 0.5047(11) 0.066(3) Uani 1 1 d . U . . .
C23A C 0.9981(12) 0.4717(19) 0.7381(12) 0.076(3) Uani 1 1 d . U . . .
H23A H 1.0356 0.5088 0.7558 0.091 Uiso 1 1 calc R U . . .
C23B C 0.4942(11) 0.7337(18) 0.4441(11) 0.069(3) Uani 1 1 d . U . . .
H23B H 0.5201 0.7117 0.4183 0.082 Uiso 1 1 calc R U . . .
C24A C 1.0004(11) 0.3864(18) 0.7779(11) 0.083(5) Uani 1 1 d . U . . .
H24A H 0.9590 0.3616 0.7708 0.125 Uiso 1 1 calc R U . . .
H24B H 1.0166 0.4027 0.8206 0.125 Uiso 1 1 calc R U . . .
H24C H 1.0271 0.3409 0.7673 0.125 Uiso 1 1 calc R U . . .
C24B C 0.4324(10) 0.7661(17) 0.4009(11) 0.080(5) Uani 1 1 d . U . . .
H24D H 0.4402 0.8129 0.3738 0.119 Uiso 1 1 calc R U . . .
H24E H 0.4065 0.7909 0.4247 0.119 Uiso 1 1 calc R U . . .
H24F H 0.4115 0.7147 0.3768 0.119 Uiso 1 1 calc R U . . .
C25A C 0.9983(11) 0.4438(17) 0.6778(11) 0.080(5) Uani 1 1 d . U . . .
H25A H 0.9650 0.4005 0.6621 0.120 Uiso 1 1 calc R U . . .
H25B H 1.0376 0.4153 0.6792 0.120 Uiso 1 1 calc R U . . .
H25C H 0.9923 0.4968 0.6512 0.120 Uiso 1 1 calc R U . . .
C25B C 0.4909(10) 0.6535(17) 0.4903(11) 0.077(5) Uani 1 1 d . U . . .
H25D H 0.4648 0.6721 0.5157 0.115 Uiso 1 1 calc R U . . .
H25E H 0.5322 0.6403 0.5160 0.115 Uiso 1 1 calc R U . . .
H25F H 0.4737 0.5992 0.4674 0.115 Uiso 1 1 calc R U . . .
C26A C 0.8831(12) 0.762(2) 0.7938(12) 0.079(3) Uani 1 1 d . U . . .
H26A H 0.9266 0.7822 0.8086 0.095 Uiso 1 1 calc R U . . .
C26B C 0.6638(11) 0.9885(18) 0.4899(11) 0.069(3) Uani 1 1 d . U . . .
H26B H 0.6834 0.9455 0.4672 0.083 Uiso 1 1 calc R U . . .
C27A C 0.8603(11) 0.7458(18) 0.8519(11) 0.083(5) Uani 1 1 d . U . . .
H27A H 0.8196 0.7176 0.8400 0.125 Uiso 1 1 calc R U . . .
H27B H 0.8579 0.8040 0.8715 0.125 Uiso 1 1 calc R U . . .
H27C H 0.8891 0.7060 0.8801 0.125 Uiso 1 1 calc R U . . .
C27B C 0.7211(10) 1.0157(17) 0.5504(11) 0.077(5) Uani 1 1 d . U . . .
H27D H 0.7597 1.0169 0.5393 0.115 Uiso 1 1 calc R U . . .
H27E H 0.7238 0.9707 0.5823 0.115 Uiso 1 1 calc R U . . .
H27F H 0.7134 1.0755 0.5651 0.115 Uiso 1 1 calc R U . . .
C28A C 0.8479(11) 0.8378(17) 0.7544(11) 0.088(5) Uani 1 1 d . U . . .
H28A H 0.8561 0.8364 0.7148 0.132 Uiso 1 1 calc R U . . .
H28B H 0.8610 0.8961 0.7740 0.132 Uiso 1 1 calc R U . . .
H28C H 0.8039 0.8298 0.7492 0.132 Uiso 1 1 calc R U . . .
C28B C 0.6412(10) 1.0619(17) 0.4459(11) 0.076(5) Uani 1 1 d . U . . .
H28D H 0.6750 1.0847 0.4312 0.114 Uiso 1 1 calc R U . . .
H28E H 0.6251 1.1111 0.4656 0.114 Uiso 1 1 calc R U . . .
H28F H 0.6086 1.0387 0.4118 0.114 Uiso 1 1 calc R U . . .
C29A C 0.9559(11) 0.7219(19) 0.6152(10) 0.082(4) Uani 1 1 d . U . . .
H29A H 0.9834 0.6731 0.6090 0.098 Uiso 1 1 calc R U . . .
H29B H 0.9128 0.7022 0.6073 0.098 Uiso 1 1 calc R U . . .
C29B C 0.7500(10) 0.7667(18) 0.5387(11) 0.076(4) Uani 1 1 d . U . . .
H29C H 0.7732 0.8108 0.5213 0.091 Uiso 1 1 calc R U . . .
H29D H 0.7360 0.7914 0.5727 0.091 Uiso 1 1 calc R U . . .
C30A C 0.9656(12) 0.810(2) 0.5923(12) 0.083(4) Uani 1 1 d . U . . .
C30B C 0.7737(12) 0.669(2) 0.5454(11) 0.076(4) Uani 1 1 d . U . . .
C31A C 0.9413(13) 0.884(2) 0.6124(12) 0.084(4) Uani 1 1 d . U . . .
H31A H 0.8967 0.8706 0.6058 0.101 Uiso 1 1 calc R U . . .
C31B C 0.7399(11) 0.601(2) 0.5564(12) 0.076(4) Uani 1 1 d . U . . .
H31B H 0.7251 0.6165 0.5923 0.091 Uiso 1 1 calc R U . . .
C32A C 0.9469(14) 0.983(2) 0.6071(13) 0.085(4) Uani 1 1 d . U . . .
C32B C 0.7524(13) 0.505(2) 0.5559(12) 0.078(3) Uani 1 1 d . U . . .
C33A C 0.9926(13) 1.001(2) 0.5836(12) 0.087(4) Uani 1 1 d . U . . .
H33A H 1.0153 0.9531 0.5724 0.104 Uiso 1 1 calc R U . . .
C33B C 0.7109(12) 0.445(2) 0.5705(11) 0.079(4) Uani 1 1 d . U . . .
H33B H 0.6746 0.4660 0.5787 0.095 Uiso 1 1 calc R U . . .
C34A C 1.0073(12) 1.095(2) 0.5754(12) 0.089(4) Uani 1 1 d . U . . .
H34A H 1.0386 1.1102 0.5571 0.107 Uiso 1 1 calc R U . . .
C34B C 0.7264(12) 0.343(2) 0.5726(11) 0.081(4) Uani 1 1 d . U . . .
H34B H 0.6980 0.3024 0.5821 0.097 Uiso 1 1 calc R U . . .
C35A C 0.9741(12) 1.163(2) 0.5953(12) 0.090(4) Uani 1 1 d . U . . .
H35A H 0.9847 1.2235 0.5897 0.108 Uiso 1 1 calc R U . . .
C35B C 0.7758(12) 0.308(2) 0.5623(11) 0.081(4) Uani 1 1 d . U . . .
H35B H 0.7844 0.2455 0.5638 0.097 Uiso 1 1 calc R U . . .
C36A C 0.9250(12) 1.148(2) 0.6236(12) 0.090(4) Uani 1 1 d . U . . .
H36A H 0.9035 1.1936 0.6386 0.108 Uiso 1 1 calc R U . . .
C36B C 0.8148(12) 0.375(2) 0.5488(11) 0.081(4) Uani 1 1 d . U . . .
H36B H 0.8522 0.3550 0.5422 0.097 Uiso 1 1 calc R U . . .
C37B C 0.8025(12) 0.467(2) 0.5444(11) 0.079(4) Uani 1 1 d . U . . .
H37B H 0.8305 0.5062 0.5328 0.095 Uiso 1 1 calc R U . . .
C38A C 0.9152(12) 1.053(2) 0.6245(13) 0.088(4) Uani 1 1 d . U . . .
H38A H 0.9164 1.0390 0.6669 0.105 Uiso 1 1 calc R U . . .
H38B H 0.8721 1.0440 0.6006 0.105 Uiso 1 1 calc R U . . .
N1A N 1.0015(7) 0.6546(11) 0.7910(7) 0.034(5) Uani 1 1 d . U . . .
N1B N 0.5967(8) 0.8385(12) 0.4137(8) 0.044(5) Uani 1 1 d . U . . .
N2A N 1.0912(8) 0.7181(13) 0.7998(8) 0.054(6) Uani 1 1 d . . . . .
N2B N 0.6419(9) 0.7728(14) 0.3485(8) 0.061(6) Uani 1 1 d . . . . .
Cl1A Cl 1.0043(3) 0.9273(5) 0.7692(3) 0.062(2) Uani 1 1 d . . . . .
Cl1B Cl 0.6152(3) 0.5641(5) 0.4341(3) 0.073(2) Uani 1 1 d . . . . .
Pd1A Pd 0.99120(8) 0.80638(14) 0.69448(8) 0.0496(7) Uani 1 1 d . . . . .
Pd1B Pd 0.68766(8) 0.68250(14) 0.47687(8) 0.0472(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
C1A N1A 1.38(2) . ?
C1A N2A 1.39(2) . ?
C1A Pd1A 2.00(2) . ?
C1B N1B 1.37(2) . ?
C1B N2B 1.43(2) . ?
C1B Pd1B 2.05(2) . ?
C2A C3A 1.36(2) . ?
C2A N1A 1.38(2) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.36(3) . ?
C2B N1B 1.38(2) . ?
C2B H2B 0.9300 . ?
C3A C4A 1.42(2) . ?
C3A N2A 1.43(2) . ?
C3B C4B 1.42(3) . ?
C3B N2B 1.48(3) . ?
C4A C5A 1.35(2) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.28(3) . ?
C4B H4B 0.9300 . ?
C5A C6A 1.37(2) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.41(2) . ?
C5B H5B 0.9300 . ?
C6A C7A 1.38(2) . ?
C6A H6A 0.9300 . ?
C6B C7B 1.45(3) . ?
C6B H6B 0.9300 . ?
C7A N2A 1.36(2) . ?
C7A C8A 1.47(3) . ?
C7B N2B 1.38(3) . ?
C7B C8B 1.43(3) . ?
C8A C9A 1.38(3) . ?
C8A C13A 1.43(3) . ?
C8B C9B 1.37(3) . ?
C8B C13B 1.41(3) . ?
C9A C10A 1.35(3) . ?
C9A C14A 1.53(3) . ?
C9B C14B 1.47(3) . ?
C9B C10B 1.47(3) . ?
C10A C11A 1.39(3) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.34(3) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.40(3) . ?
C11A C15A 1.53(3) . ?
C11B C12B 1.35(3) . ?
C11B C15B 1.61(3) . ?
C12A C13A 1.37(3) . ?
C12A H12A 0.9300 . ?
C12B C13B 1.37(3) . ?
C12B H12B 0.9300 . ?
C13A C16A 1.48(3) . ?
C13B C16B 1.44(3) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14B H14D 0.9300 . ?
C14B H14E 0.9300 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17A C18A 1.33(3) . ?
C17A C22A 1.38(3) . ?
C17A N1A 1.55(3) . ?
C17B C22B 1.33(3) . ?
C17B C18B 1.44(3) . ?
C17B N1B 1.48(3) . ?
C18A C19A 1.46(3) . ?
C18A C23A 1.54(3) . ?
C18B C19B 1.42(3) . ?
C18B C23B 1.55(3) . ?
C19A C20A 1.34(3) . ?
C19A H19A 0.9300 . ?
C19B C20B 1.32(3) . ?
C19B H19B 0.9300 . ?
C20A C21A 1.35(3) . ?
C20A H20A 0.9300 . ?
C20B C21B 1.33(3) . ?
C20B H20B 0.9300 . ?
C21A C22A 1.38(3) . ?
C21A H21A 0.9300 . ?
C21B C22B 1.49(3) . ?
C21B H21B 0.9300 . ?
C22A C26A 1.58(3) . ?
C22B C26B 1.53(3) . ?
C23A C25A 1.42(3) . ?
C23A C24A 1.52(3) . ?
C23A H23A 0.9800 . ?
C23B C24B 1.52(3) . ?
C23B C25B 1.58(3) . ?
C23B H23B 0.9800 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26A C28A 1.50(3) . ?
C26A C27A 1.55(3) . ?
C26A H26A 0.9800 . ?
C26B C28B 1.44(3) . ?
C26B C27B 1.64(3) . ?
C26B H26B 0.9800 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29A C30A 1.42(3) . ?
C29A Pd1A 2.13(2) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29B C30B 1.50(3) . ?
C29B Pd1B 2.07(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30A C31A 1.33(3) . ?
C30A Pd1A 2.22(3) . ?
C30B C31B 1.30(3) . ?
C30B Pd1B 2.11(2) . ?
C31A C32A 1.45(3) . ?
C31A Pd1A 2.18(3) . ?
C31A H31A 0.9800 . ?
C31B C32B 1.43(3) . ?
C31B Pd1B 2.19(3) . ?
C31B H31B 0.9800 . ?
C32A C33A 1.30(3) . ?
C32A C38A 1.35(3) . ?
C32B C37B 1.33(3) . ?
C32B C33B 1.37(3) . ?
C33A C34A 1.43(3) . ?
C33A H33A 0.9300 . ?
C33B C34B 1.51(3) . ?
C33B H33B 0.9300 . ?
C34A C35A 1.37(3) . ?
C34A H34A 0.9300 . ?
C34B C35B 1.29(3) . ?
C34B H34B 0.9300 . ?
C35A C36A 1.43(3) . ?
C35A H35A 0.9300 . ?
C35B C36B 1.38(3) . ?
C35B H35B 0.9300 . ?
C36A C38A 1.40(3) . ?
C36A H36A 0.9300 . ?
C36B C37B 1.37(3) . ?
C36B H36B 0.9300 . ?
C37B H37B 0.9300 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
Cl1A Pd1A 2.390(6) . ?
Cl1B Pd1B 2.369(7) . ?

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
N1A C1A N2A 102.1(18) . . ?
N1A C1A Pd1A 128.5(16) . . ?
N2A C1A Pd1A 126.9(17) . . ?
N1B C1B N2B 104.2(19) . . ?
N1B C1B Pd1B 129.2(17) . . ?
N2B C1B Pd1B 123.7(16) . . ?
C3A C2A N1A 105(2) . . ?
C3A C2A H2A 127.5 . . ?
N1A C2A H2A 127.5 . . ?
C3B C2B N1B 105(2) . . ?
C3B C2B H2B 127.5 . . ?
N1B C2B H2B 127.5 . . ?
C2A C3A C4A 134(2) . . ?
C2A C3A N2A 108(2) . . ?
C4A C3A N2A 118(2) . . ?
C2B C3B C4B 134(2) . . ?
C2B C3B N2B 110(2) . . ?
C4B C3B N2B 117(2) . . ?
C5A C4A C3A 119(2) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C5B C4B C3B 118(2) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4A C5A C6A 119(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C4B C5B C6B 124(2) . . ?
C4B C5B H5B 117.8 . . ?
C6B C5B H5B 117.8 . . ?
C5A C6A C7A 126(2) . . ?
C5A C6A H6A 116.9 . . ?
C7A C6A H6A 116.9 . . ?
C5B C6B C7B 125(2) . . ?
C5B C6B H6B 117.6 . . ?
C7B C6B H6B 117.6 . . ?
N2A C7A C6A 114(2) . . ?
N2A C7A C8A 124(2) . . ?
C6A C7A C8A 122(2) . . ?
N2B C7B C8B 125(2) . . ?
N2B C7B C6B 109(2) . . ?
C8B C7B C6B 126(2) . . ?
C9A C8A C13A 117(2) . . ?
C9A C8A C7A 123(2) . . ?
C13A C8A C7A 120(2) . . ?
C9B C8B C13B 130(2) . . ?
C9B C8B C7B 114(2) . . ?
C13B C8B C7B 117(3) . . ?
C10A C9A C8A 126(3) . . ?
C10A C9A C14A 119(2) . . ?
C8A C9A C14A 115(2) . . ?
C8B C9B C14B 129(2) . . ?
C8B C9B C10B 110(2) . . ?
C14B C9B C10B 121(2) . . ?
C9A C10A C11A 118(2) . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A H10A 121.2 . . ?
C11B C10B C9B 125(3) . . ?
C11B C10B H10B 117.6 . . ?
C9B C10B H10B 117.6 . . ?
C10A C11A C12A 117(2) . . ?
C10A C11A C15A 120(2) . . ?
C12A C11A C15A 123(2) . . ?
C10B C11B C12B 117(2) . . ?
C10B C11B C15B 120(2) . . ?
C12B C11B C15B 123(2) . . ?
C13A C12A C11A 125(3) . . ?
C13A C12A H12A 117.3 . . ?
C11A C12A H12A 117.3 . . ?
C11B C12B C13B 126(3) . . ?
C11B C12B H12B 116.8 . . ?
C13B C12B H12B 116.8 . . ?
C12A C13A C8A 116(2) . . ?
C12A C13A C16A 120(2) . . ?
C8A C13A C16A 124(2) . . ?
C12B C13B C8B 112(3) . . ?
C12B C13B C16B 122(3) . . ?
C8B C13B C16B 127(2) . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C9B C14B H14D 120.0 . . ?
C9B C14B H14E 120.0 . . ?
H14D C14B H14E 120.0 . . ?
C11A C15A H15A 109.5 . . ?
C11A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C11A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C11B C15B H15D 109.5 . . ?
C11B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C11B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18A C17A C22A 130(3) . . ?
C18A C17A N1A 112(3) . . ?
C22A C17A N1A 118(3) . . ?
C22B C17B C18B 125(3) . . ?
C22B C17B N1B 116(2) . . ?
C18B C17B N1B 118(2) . . ?
C17A C18A C19A 112(3) . . ?
C17A C18A C23A 130(3) . . ?
C19A C18A C23A 118(3) . . ?
C19B C18B C17B 111(2) . . ?
C19B C18B C23B 126(2) . . ?
C17B C18B C23B 122(2) . . ?
C20A C19A C18A 119(3) . . ?
C20A C19A H19A 120.5 . . ?
C18A C19A H19A 120.5 . . ?
C20B C19B C18B 124(3) . . ?
C20B C19B H19B 117.9 . . ?
C18B C19B H19B 117.9 . . ?
C19A C20A C21A 125(3) . . ?
C19A C20A H20A 117.5 . . ?
C21A C20A H20A 117.5 . . ?
C19B C20B C21B 126(3) . . ?
C19B C20B H20B 116.8 . . ?
C21B C20B H20B 116.8 . . ?
C20A C21A C22A 118(3) . . ?
C20A C21A H21A 120.9 . . ?
C22A C21A H21A 120.9 . . ?
C20B C21B C22B 113(2) . . ?
C20B C21B H21B 123.4 . . ?
C22B C21B H21B 123.4 . . ?
C21A C22A C17A 115(3) . . ?
C21A C22A C26A 117(3) . . ?
C17A C22A C26A 127(3) . . ?
C17B C22B C21B 120(2) . . ?
C17B C22B C26B 127(2) . . ?
C21B C22B C26B 112(2) . . ?
C25A C23A C24A 109(2) . . ?
C25A C23A C18A 111(2) . . ?
C24A C23A C18A 111(2) . . ?
C25A C23A H23A 108.6 . . ?
C24A C23A H23A 108.6 . . ?
C18A C23A H23A 108.6 . . ?
C24B C23B C18B 115(2) . . ?
C24B C23B C25B 117(2) . . ?
C18B C23B C25B 103(2) . . ?
C24B C23B H23B 107.2 . . ?
C18B C23B H23B 107.2 . . ?
C25B C23B H23B 107.2 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C28A C26A C27A 112(2) . . ?
C28A C26A C22A 116(2) . . ?
C27A C26A C22A 109(2) . . ?
C28A C26A H26A 106.5 . . ?
C27A C26A H26A 106.5 . . ?
C22A C26A H26A 106.5 . . ?
C28B C26B C22B 114(2) . . ?
C28B C26B C27B 116(2) . . ?
C22B C26B C27B 114(2) . . ?
C28B C26B H26B 103.4 . . ?
C22B C26B H26B 103.4 . . ?
C27B C26B H26B 103.4 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30A C29A Pd1A 74.3(16) . . ?
C30A C29A H29A 116.1 . . ?
Pd1A C29A H29A 116.1 . . ?
C30A C29A H29B 116.1 . . ?
Pd1A C29A H29B 116.1 . . ?
H29A C29A H29B 113.1 . . ?
C30B C29B Pd1B 70.4(14) . . ?
C30B C29B H29C 116.6 . . ?
Pd1B C29B H29C 116.6 . . ?
C30B C29B H29D 116.6 . . ?
Pd1B C29B H29D 116.6 . . ?
H29C C29B H29D 113.6 . . ?
C31A C30A C29A 119(3) . . ?
C31A C30A Pd1A 71.1(17) . . ?
C29A C30A Pd1A 67.6(15) . . ?
C31B C30B C29B 122(3) . . ?
C31B C30B Pd1B 75.7(17) . . ?
C29B C30B Pd1B 67.5(13) . . ?
C30A C31A C32A 135(3) . . ?
C30A C31A Pd1A 73.8(18) . . ?
C32A C31A Pd1A 123(2) . . ?
C30A C31A H31A 106.6 . . ?
C32A C31A H31A 106.6 . . ?
Pd1A C31A H31A 106.6 . . ?
C30B C31B C32B 128(3) . . ?
C30B C31B Pd1B 69.2(17) . . ?
C32B C31B Pd1B 125(2) . . ?
C30B C31B H31B 109.5 . . ?
C32B C31B H31B 109.5 . . ?
Pd1B C31B H31B 109.5 . . ?
C33A C32A C38A 120(4) . . ?
C33A C32A C31A 109(3) . . ?
C38A C32A C31A 131(3) . . ?
C37B C32B C33B 117(3) . . ?
C37B C32B C31B 125(3) . . ?
C33B C32B C31B 118(3) . . ?
C32A C33A C34A 118(3) . . ?
C32A C33A H33A 120.8 . . ?
C34A C33A H33A 120.8 . . ?
C32B C33B C34B 117(3) . . ?
C32B C33B H33B 121.3 . . ?
C34B C33B H33B 121.3 . . ?
C35A C34A C33A 119(3) . . ?
C35A C34A H34A 120.7 . . ?
C33A C34A H34A 120.7 . . ?
C35B C34B C33B 125(3) . . ?
C35B C34B H34B 117.5 . . ?
C33B C34B H34B 117.5 . . ?
C34A C35A C36A 126(3) . . ?
C34A C35A H35A 117.0 . . ?
C36A C35A H35A 117.0 . . ?
C34B C35B C36B 113(3) . . ?
C34B C35B H35B 123.6 . . ?
C36B C35B H35B 123.6 . . ?
C38A C36A C35A 107(3) . . ?
C38A C36A H36A 126.5 . . ?
C35A C36A H36A 126.5 . . ?
C37B C36B C35B 125(3) . . ?
C37B C36B H36B 117.6 . . ?
C35B C36B H36B 117.6 . . ?
C32B C37B C36B 123(3) . . ?
C32B C37B H37B 118.4 . . ?
C36B C37B H37B 118.4 . . ?
C32A C38A C36A 130(3) . . ?
C32A C38A H38A 104.9 . . ?
C36A C38A H38A 104.9 . . ?
C32A C38A H38B 104.9 . . ?
C36A C38A H38B 104.9 . . ?
H38A C38A H38B 105.8 . . ?
C1A N1A C2A 114.7(18) . . ?
C1A N1A C17A 123.5(18) . . ?
C2A N1A C17A 121.5(18) . . ?
C1B N1B C2B 115.3(19) . . ?
C1B N1B C17B 123(2) . . ?
C2B N1B C17B 121.8(19) . . ?
C7A N2A C1A 126(2) . . ?
C7A N2A C3A 123.2(19) . . ?
C1A N2A C3A 110.0(19) . . ?
C7B N2B C1B 127(2) . . ?
C7B N2B C3B 127(2) . . ?
C1B N2B C3B 106(2) . . ?
C1A Pd1A C29A 103.4(10) . . ?
C1A Pd1A C31A 169.7(11) . . ?
C29A Pd1A C31A 66.5(10) . . ?
C1A Pd1A C30A 136.7(11) . . ?
C29A Pd1A C30A 38.1(8) . . ?
C31A Pd1A C30A 35.1(9) . . ?
C1A Pd1A Cl1A 90.7(7) . . ?
C29A Pd1A Cl1A 163.2(7) . . ?
C31A Pd1A Cl1A 98.9(8) . . ?
C30A Pd1A Cl1A 131.2(9) . . ?
C1B Pd1B C29B 100.2(9) . . ?
C1B Pd1B C30B 137.7(10) . . ?
C29B Pd1B C30B 42.1(8) . . ?
C1B Pd1B C31B 169.9(10) . . ?
C29B Pd1B C31B 70.1(10) . . ?
C30B Pd1B C31B 35.1(8) . . ?
C1B Pd1B Cl1B 93.7(6) . . ?
C29B Pd1B Cl1B 162.7(7) . . ?
C30B Pd1B Cl1B 127.5(8) . . ?
C31B Pd1B Cl1B 95.3(8) . . ?

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
N1A C2A C3A C4A 179(2) . . . . ?
N1A C2A C3A N2A 2(2) . . . . ?
N1B C2B C3B C4B 175(2) . . . . ?
N1B C2B C3B N2B -4(2) . . . . ?
C2A C3A C4A C5A 177(2) . . . . ?
N2A C3A C4A C5A -6(3) . . . . ?
C2B C3B C4B C5B 173(3) . . . . ?
N2B C3B C4B C5B -8(3) . . . . ?
C3A C4A C5A C6A 1(3) . . . . ?
C3B C4B C5B C6B 6(4) . . . . ?
C4A C5A C6A C7A 0(4) . . . . ?
C4B C5B C6B C7B -4(4) . . . . ?
C5A C6A C7A N2A 3(4) . . . . ?
C5A C6A C7A C8A -171(2) . . . . ?
C5B C6B C7B N2B 3(3) . . . . ?
C5B C6B C7B C8B -166(2) . . . . ?
N2A C7A C8A C9A -67(3) . . . . ?
C6A C7A C8A C9A 107(3) . . . . ?
N2A C7A C8A C13A 117(3) . . . . ?
C6A C7A C8A C13A -69(3) . . . . ?
N2B C7B C8B C9B 117(3) . . . . ?
C6B C7B C8B C9B -76(3) . . . . ?
N2B C7B C8B C13B -65(3) . . . . ?
C6B C7B C8B C13B 102(3) . . . . ?
C13A C8A C9A C10A -5(4) . . . . ?
C7A C8A C9A C10A 179(2) . . . . ?
C13A C8A C9A C14A 175.6(18) . . . . ?
C7A C8A C9A C14A 0(3) . . . . ?
C13B C8B C9B C14B 179(2) . . . . ?
C7B C8B C9B C14B -3(4) . . . . ?
C13B C8B C9B C10B 1(3) . . . . ?
C7B C8B C9B C10B 179.3(19) . . . . ?
C8A C9A C10A C11A 9(4) . . . . ?
C14A C9A C10A C11A -172.0(19) . . . . ?
C8B C9B C10B C11B 0(3) . . . . ?
C14B C9B C10B C11B -178(2) . . . . ?
C9A C10A C11A C12A -8(3) . . . . ?
C9A C10A C11A C15A 171(2) . . . . ?
C9B C10B C11B C12B -2(4) . . . . ?
C9B C10B C11B C15B -176.3(19) . . . . ?
C10A C11A C12A C13A 4(3) . . . . ?
C15A C11A C12A C13A -175(2) . . . . ?
C10B C11B C12B C13B 2(4) . . . . ?
C15B C11B C12B C13B 177(2) . . . . ?
C11A C12A C13A C8A -1(3) . . . . ?
C11A C12A C13A C16A 174(2) . . . . ?
C9A C8A C13A C12A 1(3) . . . . ?
C7A C8A C13A C12A 177(2) . . . . ?
C9A C8A C13A C16A -173.6(19) . . . . ?
C7A C8A C13A C16A 3(3) . . . . ?
C11B C12B C13B C8B -1(3) . . . . ?
C11B C12B C13B C16B -179(2) . . . . ?
C9B C8B C13B C12B -1(4) . . . . ?
C7B C8B C13B C12B -179(2) . . . . ?
C9B C8B C13B C16B 177(2) . . . . ?
C7B C8B C13B C16B -1(4) . . . . ?
C22A C17A C18A C19A -12(4) . . . . ?
N1A C17A C18A C19A 174.0(19) . . . . ?
C22A C17A C18A C23A 180(3) . . . . ?
N1A C17A C18A C23A 6(4) . . . . ?
C22B C17B C18B C19B 8(4) . . . . ?
N1B C17B C18B C19B -173(2) . . . . ?
C22B C17B C18B C23B 177(2) . . . . ?
N1B C17B C18B C23B -4(4) . . . . ?
C17A C18A C19A C20A 12(4) . . . . ?
C23A C18A C19A C20A -179(2) . . . . ?
C17B C18B C19B C20B -3(4) . . . . ?
C23B C18B C19B C20B -171(2) . . . . ?
C18A C19A C20A C21A -8(4) . . . . ?
C18B C19B C20B C21B 0(4) . . . . ?
C19A C20A C21A C22A 2(4) . . . . ?
C19B C20B C21B C22B -2(4) . . . . ?
C20A C21A C22A C17A -1(4) . . . . ?
C20A C21A C22A C26A -172(2) . . . . ?
C18A C17A C22A C21A 7(5) . . . . ?
N1A C17A C22A C21A -179(2) . . . . ?
C18A C17A C22A C26A 177(3) . . . . ?
N1A C17A C22A C26A -10(4) . . . . ?
C18B C17B C22B C21B -10(4) . . . . ?
N1B C17B C22B C21B 170.8(19) . . . . ?
C18B C17B C22B C26B -180(2) . . . . ?
N1B C17B C22B C26B 1(4) . . . . ?
C20B C21B C22B C17B 7(4) . . . . ?
C20B C21B C22B C26B 177(2) . . . . ?
C17A C18A C23A C25A -129(3) . . . . ?
C19A C18A C23A C25A 64(3) . . . . ?
C17A C18A C23A C24A 110(3) . . . . ?
C19A C18A C23A C24A -58(3) . . . . ?
C19B C18B C23B C24B 73(3) . . . . ?
C17B C18B C23B C24B -94(3) . . . . ?
C19B C18B C23B C25B -55(3) . . . . ?
C17B C18B C23B C25B 137(2) . . . . ?
C21A C22A C26A C28A -60(3) . . . . ?
C17A C22A C26A C28A 130(3) . . . . ?
C21A C22A C26A C27A 67(3) . . . . ?
C17A C22A C26A C27A -103(3) . . . . ?
C17B C22B C26B C28B 80(4) . . . . ?
C21B C22B C26B C28B -90(3) . . . . ?
C17B C22B C26B C27B -143(3) . . . . ?
C21B C22B C26B C27B 47(3) . . . . ?
Pd1A C29A C30A C31A -51(3) . . . . ?
Pd1B C29B C30B C31B -55(2) . . . . ?
C29A C30A C31A C32A 170(3) . . . . ?
Pd1A C30A C31A C32A 121(4) . . . . ?
C29A C30A C31A Pd1A 50(2) . . . . ?
C29B C30B C31B C32B 171(2) . . . . ?
Pd1B C30B C31B C32B 119(3) . . . . ?
C29B C30B C31B Pd1B 52(2) . . . . ?
C30A C31A C32A C33A -11(5) . . . . ?
Pd1A C31A C32A C33A 90(3) . . . . ?
C30A C31A C32A C38A 173(3) . . . . ?
Pd1A C31A C32A C38A -87(4) . . . . ?
C30B C31B C32B C37B 1(5) . . . . ?
Pd1B C31B C32B C37B 91(3) . . . . ?
C30B C31B C32B C33B 178(3) . . . . ?
Pd1B C31B C32B C33B -92(3) . . . . ?
C38A C32A C33A C34A -1(4) . . . . ?
C31A C32A C33A C34A -179(2) . . . . ?
C37B C32B C33B C34B 1(4) . . . . ?
C31B C32B C33B C34B -177(2) . . . . ?
C32A C33A C34A C35A 3(4) . . . . ?
C32B C33B C34B C35B 1(4) . . . . ?
C33A C34A C35A C36A 0(4) . . . . ?
C33B C34B C35B C36B 0(4) . . . . ?
C34A C35A C36A C38A -3(4) . . . . ?
C34B C35B C36B C37B -2(4) . . . . ?
C33B C32B C37B C36B -3(4) . . . . ?
C31B C32B C37B C36B 175(3) . . . . ?
C35B C36B C37B C32B 4(5) . . . . ?
C33A C32A C38A C36A -3(5) . . . . ?
C31A C32A C38A C36A 174(3) . . . . ?
C35A C36A C38A C32A 4(4) . . . . ?
N2A C1A N1A C2A 5(2) . . . . ?
Pd1A C1A N1A C2A -157.4(16) . . . . ?
N2A C1A N1A C17A -168(2) . . . . ?
Pd1A C1A N1A C17A 29(3) . . . . ?
C3A C2A N1A C1A -5(2) . . . . ?
C3A C2A N1A C17A 169(2) . . . . ?
C18A C17A N1A C1A 95(3) . . . . ?
C22A C17A N1A C1A -80(3) . . . . ?
C18A C17A N1A C2A -78(3) . . . . ?
C22A C17A N1A C2A 107(3) . . . . ?
N2B C1B N1B C2B -2(3) . . . . ?
Pd1B C1B N1B C2B -162.8(16) . . . . ?
N2B C1B N1B C17B 177.9(19) . . . . ?
Pd1B C1B N1B C17B 17(3) . . . . ?
C3B C2B N1B C1B 4(3) . . . . ?
C3B C2B N1B C17B -176(2) . . . . ?
C22B C17B N1B C1B 86(3) . . . . ?
C18B C17B N1B C1B -93(3) . . . . ?
C22B C17B N1B C2B -94(3) . . . . ?
C18B C17B N1B C2B 87(3) . . . . ?
C6A C7A N2A C1A 179(2) . . . . ?
C8A C7A N2A C1A -7(4) . . . . ?
C6A C7A N2A C3A -9(3) . . . . ?
C8A C7A N2A C3A 166(2) . . . . ?
N1A C1A N2A C7A 169(2) . . . . ?
Pd1A C1A N2A C7A -28(3) . . . . ?
N1A C1A N2A C3A -4(2) . . . . ?
Pd1A C1A N2A C3A 159.2(16) . . . . ?
C2A C3A N2A C7A -172(2) . . . . ?
C4A C3A N2A C7A 10(3) . . . . ?
C2A C3A N2A C1A 1(3) . . . . ?
C4A C3A N2A C1A -176.3(19) . . . . ?
C8B C7B N2B C1B -11(4) . . . . ?
C6B C7B N2B C1B -180(2) . . . . ?
C8B C7B N2B C3B 163(2) . . . . ?
C6B C7B N2B C3B -5(3) . . . . ?
N1B C1B N2B C7B 175(2) . . . . ?
Pd1B C1B N2B C7B -23(3) . . . . ?
N1B C1B N2B C3B -1(2) . . . . ?
Pd1B C1B N2B C3B 161.4(15) . . . . ?
C2B C3B N2B C7B -172(2) . . . . ?
C4B C3B N2B C7B 8(3) . . . . ?
C2B C3B N2B C1B 3(2) . . . . ?
C4B C3B N2B C1B -176.5(19) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_B6_a
_database_code_depnum_ccdc_archive 'CCDC 2174495'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology,
Poland
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H37 Cl N2 Pd'
_chemical_formula_weight         579.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.8974(8)
_cell_length_b                   16.5103(7)
_cell_length_c                   21.770(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5714.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4455
_cell_measurement_theta_min      1.9730
_cell_measurement_theta_max      26.8930

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            13487
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5620
_reflns_number_gt                3725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+4.8762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5620
_refine_ls_number_parameters     323
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.29454(2) 0.32478(2) 0.38035(2) 0.05074(11) Uani 1 1 d . . . . .
Cl1 Cl 0.24884(8) 0.37590(8) 0.47710(5) 0.0844(4) Uani 1 1 d . . . . .
N1 N 0.46693(17) 0.28256(16) 0.43350(12) 0.0409(6) Uani 1 1 d . . . . .
C1 C 0.4185(2) 0.33713(19) 0.40390(15) 0.0389(8) Uani 1 1 d . . . . .
N2 N 0.46362(16) 0.40752(15) 0.40781(12) 0.0364(6) Uani 1 1 d . . . . .
C2 C 0.5391(2) 0.3167(2) 0.45733(15) 0.0454(8) Uani 1 1 d . . . . .
H2 H 0.5807 0.2901 0.4796 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5380(2) 0.3963(2) 0.44218(14) 0.0407(8) Uani 1 1 d . . . . .
C4 C 0.5897(2) 0.4640(2) 0.45489(15) 0.0469(9) Uani 1 1 d . . . . .
H4 H 0.6380 0.4579 0.4785 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4978(2) 0.5450(2) 0.39337(15) 0.0477(9) Uani 1 1 d . . . . .
H6 H 0.4860 0.5956 0.3766 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5689(2) 0.5369(2) 0.43287(16) 0.0501(9) Uani 1 1 d . . . . .
H5 H 0.6006 0.5821 0.4433 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4468(2) 0.48222(19) 0.37932(14) 0.0393(7) Uani 1 1 d . . . . .
C9 C 0.4018(2) 0.4530(2) 0.27255(15) 0.0459(8) Uani 1 1 d . . . . .
C8 C 0.3825(2) 0.48611(19) 0.33002(15) 0.0414(8) Uani 1 1 d . . . . .
C10 C 0.3447(3) 0.4618(2) 0.22540(17) 0.0583(10) Uani 1 1 d . . . . .
H10 H 0.3576 0.4398 0.1872 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2689(3) 0.5021(2) 0.23272(19) 0.0618(11) Uani 1 1 d . . . . .
C12 C 0.2521(3) 0.5350(2) 0.28943(19) 0.0587(10) Uani 1 1 d . . . . .
H12 H 0.2016 0.5624 0.2951 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3072(2) 0.5291(2) 0.33847(17) 0.0486(9) Uani 1 1 d . . . . .
C14 C 0.4837(2) 0.4103(2) 0.26078(17) 0.0612(11) Uani 1 1 d . . . . .
H14A H 0.4884 0.3979 0.2178 0.092 Uiso 1 1 calc R U . . .
H14B H 0.4855 0.3610 0.2841 0.092 Uiso 1 1 calc R U . . .
H14C H 0.5296 0.4446 0.2728 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2079(3) 0.5105(3) 0.1798(2) 0.0938(16) Uani 1 1 d . . . . .
H15A H 0.2347 0.5388 0.1467 0.141 Uiso 1 1 calc R U . . .
H15B H 0.1594 0.5403 0.1931 0.141 Uiso 1 1 calc R U . . .
H15C H 0.1910 0.4577 0.1662 0.141 Uiso 1 1 calc R U . . .
C16 C 0.2859(3) 0.5675(3) 0.39895(18) 0.0666(12) Uani 1 1 d . . . . .
H16A H 0.2376 0.6017 0.3941 0.100 Uiso 1 1 calc R U . . .
H16B H 0.3327 0.5992 0.4129 0.100 Uiso 1 1 calc R U . . .
H16C H 0.2738 0.5260 0.4286 0.100 Uiso 1 1 calc R U . . .
C17 C 0.4516(2) 0.1959(2) 0.43425(17) 0.0461(9) Uani 1 1 d . . . . .
C18 C 0.4835(3) 0.1512(2) 0.3848(2) 0.0584(10) Uani 1 1 d . . . . .
C19 C 0.4713(3) 0.0680(2) 0.3869(2) 0.0741(12) Uani 1 1 d . U . . .
H19 H 0.4909 0.0361 0.3547 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4314(3) 0.0318(3) 0.4349(2) 0.0766(12) Uani 1 1 d . U . . .
H20 H 0.4241 -0.0241 0.4349 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4020(3) 0.0768(3) 0.4831(2) 0.0694(11) Uani 1 1 d . U . . .
H21 H 0.3757 0.0507 0.5157 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4108(2) 0.1617(2) 0.48428(18) 0.0530(9) Uani 1 1 d . U . . .
C23 C 0.5335(3) 0.1899(3) 0.3334(2) 0.0769(13) Uani 1 1 d . U . . .
H23 H 0.5220 0.2482 0.3341 0.092 Uiso 1 1 calc R U . . .
C24 C 0.5099(4) 0.1582(3) 0.2694(2) 0.0983(16) Uani 1 1 d . U . . .
H24A H 0.5391 0.1890 0.2386 0.148 Uiso 1 1 calc R U . . .
H24B H 0.4503 0.1635 0.2633 0.148 Uiso 1 1 calc R U . . .
H24C H 0.5255 0.1022 0.2661 0.148 Uiso 1 1 calc R U . . .
C25 C 0.6271(3) 0.1782(4) 0.3452(3) 0.119(2) Uani 1 1 d . U . . .
H25A H 0.6411 0.1219 0.3410 0.179 Uiso 1 1 calc R U . . .
H25B H 0.6403 0.1959 0.3861 0.179 Uiso 1 1 calc R U . . .
H25C H 0.6588 0.2094 0.3161 0.179 Uiso 1 1 calc R U . . .
C26 C 0.3793(3) 0.2109(3) 0.53780(18) 0.0634(10) Uani 1 1 d . U . . .
H26 H 0.3757 0.2673 0.5240 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4420(3) 0.2086(3) 0.5904(2) 0.1004(17) Uani 1 1 d . U . . .
H27A H 0.4492 0.1538 0.6040 0.151 Uiso 1 1 calc R U . . .
H27B H 0.4215 0.2411 0.6238 0.151 Uiso 1 1 calc R U . . .
H27C H 0.4951 0.2296 0.5767 0.151 Uiso 1 1 calc R U . . .
C28 C 0.2918(3) 0.1863(3) 0.5592(3) 0.0970(16) Uani 1 1 d . U . . .
H28A H 0.2525 0.1933 0.5262 0.145 Uiso 1 1 calc R U . . .
H28B H 0.2754 0.2195 0.5934 0.145 Uiso 1 1 calc R U . . .
H28C H 0.2924 0.1305 0.5716 0.145 Uiso 1 1 calc R U . . .
C29 C 0.3012(3) 0.2658(3) 0.2944(2) 0.0814(13) Uani 1 1 d . U . . .
H29A H 0.3389 0.2892 0.2642 0.098 Uiso 1 1 calc R U . . .
H29B H 0.3024 0.2070 0.2952 0.098 Uiso 1 1 calc R U . . .
C30 C 0.2230(4) 0.3019(4) 0.3005(3) 0.1082(17) Uani 1 1 d . U . . .
H30 H 0.2142 0.3493 0.2741 0.130 Uiso 1 1 calc R U . . .
C31 C 0.1703(3) 0.2960(4) 0.3464(3) 0.1057(17) Uani 1 1 d . U . . .
H31A H 0.1491 0.2423 0.3556 0.127 Uiso 1 1 calc R U . . .
H31B H 0.1281 0.3382 0.3498 0.127 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 C1 2.047(3) . ?
Pd1 C29 2.112(5) . ?
Pd1 C30 2.112(5) . ?
Pd1 C31 2.161(5) . ?
Pd1 Cl1 2.3825(13) . ?
N1 C1 1.349(4) . ?
N1 C2 1.380(4) . ?
N1 C17 1.452(4) . ?
C1 N2 1.368(4) . ?
N2 C7 1.406(4) . ?
N2 C3 1.412(4) . ?
C2 C3 1.354(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(5) . ?
C4 C5 1.336(5) . ?
C4 H4 0.9300 . ?
C6 C7 1.351(4) . ?
C6 C5 1.426(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.484(4) . ?
C9 C10 1.378(5) . ?
C9 C8 1.399(4) . ?
C9 C14 1.503(5) . ?
C8 C13 1.402(5) . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 C15 1.511(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.500(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.388(5) . ?
C17 C18 1.400(5) . ?
C18 C19 1.389(5) . ?
C18 C23 1.514(6) . ?
C19 C20 1.360(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.410(5) . ?
C21 H21 0.9300 . ?
C22 C26 1.505(6) . ?
C23 C25 1.521(7) . ?
C23 C24 1.535(6) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.518(6) . ?
C26 C28 1.523(6) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.386(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.307(8) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C29 102.67(16) . . ?
C1 Pd1 C30 138.0(2) . . ?
C29 Pd1 C30 38.32(19) . . ?
C1 Pd1 C31 170.9(2) . . ?
C29 Pd1 C31 69.0(2) . . ?
C30 Pd1 C31 35.6(2) . . ?
C1 Pd1 Cl1 92.12(9) . . ?
C29 Pd1 Cl1 164.12(14) . . ?
C30 Pd1 Cl1 128.81(19) . . ?
C31 Pd1 Cl1 95.84(19) . . ?
C1 N1 C2 112.4(3) . . ?
C1 N1 C17 124.6(3) . . ?
C2 N1 C17 122.6(3) . . ?
N1 C1 N2 103.8(3) . . ?
N1 C1 Pd1 127.1(2) . . ?
N2 C1 Pd1 127.2(2) . . ?
C1 N2 C7 128.1(3) . . ?
C1 N2 C3 111.1(3) . . ?
C7 N2 C3 120.6(3) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 C4 135.4(3) . . ?
N2 C3 C4 119.0(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C7 N2 117.3(3) . . ?
C6 C7 C8 123.0(3) . . ?
N2 C7 C8 119.2(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C14 119.5(3) . . ?
C8 C9 C14 121.7(3) . . ?
C9 C8 C13 120.1(3) . . ?
C9 C8 C7 118.6(3) . . ?
C13 C8 C7 121.0(3) . . ?
C9 C10 C11 122.5(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 117.5(4) . . ?
C12 C11 C15 121.6(4) . . ?
C10 C11 C15 120.9(4) . . ?
C11 C12 C13 122.8(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C8 118.3(3) . . ?
C12 C13 C16 120.3(3) . . ?
C8 C13 C16 121.4(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 124.0(3) . . ?
C22 C17 N1 119.2(3) . . ?
C18 C17 N1 116.7(3) . . ?
C19 C18 C17 116.4(4) . . ?
C19 C18 C23 121.0(4) . . ?
C17 C18 C23 122.5(3) . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 115.8(4) . . ?
C17 C22 C26 122.9(3) . . ?
C21 C22 C26 121.2(4) . . ?
C18 C23 C25 109.6(4) . . ?
C18 C23 C24 113.5(4) . . ?
C25 C23 C24 110.5(4) . . ?
C18 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 110.6(4) . . ?
C22 C26 C28 113.3(4) . . ?
C27 C26 C28 111.2(4) . . ?
C22 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Pd1 70.9(3) . . ?
C30 C29 H29A 116.5 . . ?
Pd1 C29 H29A 116.5 . . ?
C30 C29 H29B 116.5 . . ?
Pd1 C29 H29B 116.5 . . ?
H29A C29 H29B 113.5 . . ?
C31 C30 C29 128.0(7) . . ?
C31 C30 Pd1 74.3(4) . . ?
C29 C30 Pd1 70.8(3) . . ?
C31 C30 H30 114.6 . . ?
C29 C30 H30 114.6 . . ?
Pd1 C30 H30 114.6 . . ?
C30 C31 Pd1 70.2(3) . . ?
C30 C31 H31A 116.6 . . ?
Pd1 C31 H31A 116.6 . . ?
C30 C31 H31B 116.6 . . ?
Pd1 C31 H31B 116.6 . . ?
H31A C31 H31B 113.6 . . ?

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
C2 N1 C1 N2 1.9(4) . . . . ?
C17 N1 C1 N2 -170.8(3) . . . . ?
C2 N1 C1 Pd1 -163.1(2) . . . . ?
C17 N1 C1 Pd1 24.1(5) . . . . ?
N1 C1 N2 C7 172.9(3) . . . . ?
Pd1 C1 N2 C7 -22.1(5) . . . . ?
N1 C1 N2 C3 -2.5(3) . . . . ?
Pd1 C1 N2 C3 162.5(2) . . . . ?
C1 N1 C2 C3 -0.6(4) . . . . ?
C17 N1 C2 C3 172.3(3) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
N1 C2 C3 C4 176.1(3) . . . . ?
C1 N2 C3 C2 2.2(3) . . . . ?
C7 N2 C3 C2 -173.6(3) . . . . ?
C1 N2 C3 C4 -175.4(3) . . . . ?
C7 N2 C3 C4 8.8(4) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
N2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C7 C6 C5 C4 3.6(5) . . . . ?
C5 C6 C7 N2 3.1(5) . . . . ?
C5 C6 C7 C8 -168.6(3) . . . . ?
C1 N2 C7 C6 175.8(3) . . . . ?
C3 N2 C7 C6 -9.2(4) . . . . ?
C1 N2 C7 C8 -12.1(5) . . . . ?
C3 N2 C7 C8 162.9(3) . . . . ?
C10 C9 C8 C13 -1.7(5) . . . . ?
C14 C9 C8 C13 176.8(3) . . . . ?
C10 C9 C8 C7 -175.3(3) . . . . ?
C14 C9 C8 C7 3.2(5) . . . . ?
C6 C7 C8 C9 98.6(4) . . . . ?
N2 C7 C8 C9 -73.1(4) . . . . ?
C6 C7 C8 C13 -75.0(4) . . . . ?
N2 C7 C8 C13 113.4(3) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C14 C9 C10 C11 -178.5(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C9 C10 C11 C15 180.0(4) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C15 C11 C12 C13 -179.3(4) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C11 C12 C13 C16 179.0(4) . . . . ?
C9 C8 C13 C12 2.3(5) . . . . ?
C7 C8 C13 C12 175.8(3) . . . . ?
C9 C8 C13 C16 -178.1(3) . . . . ?
C7 C8 C13 C16 -4.6(5) . . . . ?
C1 N1 C17 C22 -98.2(4) . . . . ?
C2 N1 C17 C22 89.8(4) . . . . ?
C1 N1 C17 C18 85.0(4) . . . . ?
C2 N1 C17 C18 -87.0(4) . . . . ?
C22 C17 C18 C19 1.0(6) . . . . ?
N1 C17 C18 C19 177.7(3) . . . . ?
C22 C17 C18 C23 -175.2(4) . . . . ?
N1 C17 C18 C23 1.5(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C23 C18 C19 C20 175.5(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C18 C17 C22 C21 -0.3(5) . . . . ?
N1 C17 C22 C21 -176.9(3) . . . . ?
C18 C17 C22 C26 178.1(4) . . . . ?
N1 C17 C22 C26 1.5(5) . . . . ?
C20 C21 C22 C17 -0.7(6) . . . . ?
C20 C21 C22 C26 -179.2(4) . . . . ?
C19 C18 C23 C25 -78.1(5) . . . . ?
C17 C18 C23 C25 98.0(5) . . . . ?
C19 C18 C23 C24 45.9(6) . . . . ?
C17 C18 C23 C24 -138.0(4) . . . . ?
C17 C22 C26 C27 -97.6(4) . . . . ?
C21 C22 C26 C27 80.8(5) . . . . ?
C17 C22 C26 C28 136.7(4) . . . . ?
C21 C22 C26 C28 -45.0(5) . . . . ?
Pd1 C29 C30 C31 -50.5(6) . . . . ?
C29 C30 C31 Pd1 49.3(6) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_B5_a
_database_code_depnum_ccdc_archive 'CCDC 2174496'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology,
Poland
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H47 Cl N2 Pd'
_chemical_formula_weight         709.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2380(14)
_cell_length_b                   17.9782(18)
_cell_length_c                   21.2489(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7349.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16149
_cell_measurement_theta_min      1.823
_cell_measurement_theta_max      26.000

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            16149
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7229
_reflns_number_gt                5068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+1.3334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7229
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000

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 0.72947(2) 0.59963(2) 0.41700(2) 0.03487(9) Uani 1 1 d . . . . .
Cl1 Cl 0.71447(4) 0.49181(5) 0.47871(5) 0.0572(2) Uani 1 1 d . . . . .
N1 N 0.59221(12) 0.56988(14) 0.34988(12) 0.0392(6) Uani 1 1 d . . . . .
C1 C 0.62563(14) 0.59983(17) 0.40008(14) 0.0359(7) Uani 1 1 d . . . . .
N2 N 0.57372(11) 0.60699(13) 0.44433(12) 0.0347(6) Uani 1 1 d . . . . .
C2 C 0.52309(16) 0.55562(19) 0.36251(17) 0.0476(8) Uani 1 1 d . . . . .
H2 H 0.4910 0.5347 0.3350 0.057 Uiso 1 1 calc R U . . .
C3 C 0.51079(15) 0.57739(17) 0.42161(16) 0.0418(8) Uani 1 1 d . . . . .
C4 C 0.45192(16) 0.5742(2) 0.46180(19) 0.0531(9) Uani 1 1 d . . . . .
H4 H 0.4109 0.5521 0.4481 0.064 Uiso 1 1 calc R U . . .
C7 C 0.57628(15) 0.64207(18) 0.50306(15) 0.0412(7) Uani 1 1 d . . . . .
C6 C 0.51795(17) 0.6394(2) 0.53879(17) 0.0538(9) Uani 1 1 d . . . . .
H6 H 0.5185 0.6624 0.5780 0.065 Uiso 1 1 calc R U . . .
C5 C 0.45596(17) 0.6031(2) 0.51910(19) 0.0582(10) Uani 1 1 d . . . . .
H5 H 0.4183 0.5997 0.5464 0.070 Uiso 1 1 calc R U . . .
C8 C 0.63668(16) 0.68810(17) 0.52184(14) 0.0403(7) Uani 1 1 d . . . . .
C9 C 0.64956(17) 0.75621(18) 0.49117(15) 0.0445(8) Uani 1 1 d . . . . .
C10 C 0.70111(19) 0.80226(19) 0.51360(16) 0.0524(9) Uani 1 1 d . . . . .
H10 H 0.7096 0.8471 0.4932 0.063 Uiso 1 1 calc R U . . .
C11 C 0.74045(19) 0.7838(2) 0.56549(17) 0.0540(9) Uani 1 1 d . . . . .
C12 C 0.72632(18) 0.7176(2) 0.59576(15) 0.0529(9) Uani 1 1 d . . . . .
H12 H 0.7523 0.7051 0.6311 0.063 Uiso 1 1 calc R U . . .
C13 C 0.67491(17) 0.66900(19) 0.57554(15) 0.0458(8) Uani 1 1 d . . . . .
C14 C 0.6075(2) 0.7799(2) 0.43503(17) 0.0593(10) Uani 1 1 d . . . . .
H14A H 0.6235 0.7539 0.3983 0.089 Uiso 1 1 calc R U . . .
H14B H 0.6127 0.8325 0.4288 0.089 Uiso 1 1 calc R U . . .
H14C H 0.5594 0.7685 0.4422 0.089 Uiso 1 1 calc R U . . .
C15 C 0.7987(2) 0.8339(3) 0.58777(19) 0.0779(13) Uani 1 1 d . . . . .
H15A H 0.8349 0.8350 0.5567 0.117 Uiso 1 1 calc R U . . .
H15B H 0.8170 0.8153 0.6267 0.117 Uiso 1 1 calc R U . . .
H15C H 0.7811 0.8834 0.5940 0.117 Uiso 1 1 calc R U . . .
C16 C 0.6631(2) 0.5977(2) 0.61179(18) 0.0619(10) Uani 1 1 d . . . . .
H16A H 0.6758 0.5560 0.5860 0.093 Uiso 1 1 calc R U . . .
H16B H 0.6149 0.5939 0.6231 0.093 Uiso 1 1 calc R U . . .
H16C H 0.6910 0.5979 0.6492 0.093 Uiso 1 1 calc R U . . .
C17 C 0.61915(16) 0.55995(19) 0.28699(15) 0.0445(8) Uani 1 1 d . . . . .
C18 C 0.64793(17) 0.4914(2) 0.27072(17) 0.0530(9) Uani 1 1 d . . . . .
C19 C 0.6659(2) 0.4816(3) 0.2079(2) 0.0707(12) Uani 1 1 d . . . . .
H19 H 0.6849 0.4366 0.1951 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6563(2) 0.5367(3) 0.1647(2) 0.0776(13) Uani 1 1 d . . . . .
H20 H 0.6691 0.5286 0.1230 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6281(2) 0.6042(3) 0.18168(18) 0.0682(11) Uani 1 1 d . . . . .
H21 H 0.6224 0.6412 0.1516 0.082 Uiso 1 1 calc R U . . .
C22 C 0.60817(17) 0.6173(2) 0.24386(17) 0.0515(9) Uani 1 1 d . . . . .
C23 C 0.6575(2) 0.4292(2) 0.3179(2) 0.0630(10) Uani 1 1 d . . . . .
H23 H 0.6469 0.4495 0.3596 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7320(2) 0.3997(3) 0.3199(3) 0.0906(15) Uani 1 1 d . . . . .
H24A H 0.7429 0.3763 0.2805 0.136 Uiso 1 1 calc R U . . .
H24B H 0.7363 0.3640 0.3533 0.136 Uiso 1 1 calc R U . . .
H24C H 0.7635 0.4402 0.3271 0.136 Uiso 1 1 calc R U . . .
C25 C 0.6062(3) 0.3660(3) 0.3055(3) 0.1057(17) Uani 1 1 d . . . . .
H25A H 0.5595 0.3849 0.3074 0.159 Uiso 1 1 calc R U . . .
H25B H 0.6120 0.3280 0.3368 0.159 Uiso 1 1 calc R U . . .
H25C H 0.6146 0.3453 0.2646 0.159 Uiso 1 1 calc R U . . .
C26 C 0.57448(19) 0.6899(2) 0.26223(18) 0.0597(10) Uani 1 1 d . . . . .
H26 H 0.5720 0.6909 0.3083 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4996(2) 0.6949(3) 0.2374(3) 0.1109(19) Uani 1 1 d . . . . .
H27A H 0.5003 0.7003 0.1925 0.166 Uiso 1 1 calc R U . . .
H27B H 0.4768 0.7371 0.2559 0.166 Uiso 1 1 calc R U . . .
H27C H 0.4748 0.6504 0.2484 0.166 Uiso 1 1 calc R U . . .
C28 C 0.6162(3) 0.7581(2) 0.2417(2) 0.0939(15) Uani 1 1 d . . . . .
H28A H 0.6175 0.7605 0.1966 0.141 Uiso 1 1 calc R U . . .
H28B H 0.6627 0.7545 0.2578 0.141 Uiso 1 1 calc R U . . .
H28C H 0.5945 0.8023 0.2579 0.141 Uiso 1 1 calc R U . . .
C29 C 0.77233(16) 0.68400(18) 0.35791(16) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.7456 0.7261 0.3414 0.054 Uiso 1 1 calc R U . . .
C30 C 0.80667(15) 0.62790(18) 0.31785(16) 0.0427(8) Uani 1 1 d . . . . .
C31 C 0.85364(15) 0.58858(18) 0.35614(15) 0.0427(8) Uani 1 1 d . . . . .
C32 C 0.85038(15) 0.6215(2) 0.42000(15) 0.0443(8) Uani 1 1 d . . . . .
C33 C 0.80875(15) 0.68555(19) 0.41568(16) 0.0461(8) Uani 1 1 d . . . . .
H33 H 0.8108 0.7281 0.4444 0.055 Uiso 1 1 calc R U . . .
C34 C 0.79906(19) 0.6110(2) 0.25524(17) 0.0552(9) Uani 1 1 d . . . . .
H34 H 0.7679 0.6372 0.2302 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8386(2) 0.5542(2) 0.23025(18) 0.0648(11) Uani 1 1 d . . . . .
H35 H 0.8345 0.5427 0.1877 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8838(2) 0.5145(2) 0.26684(19) 0.0635(10) Uani 1 1 d . . . . .
H36 H 0.9091 0.4758 0.2491 0.076 Uiso 1 1 calc R U . . .
C37 C 0.89228(18) 0.5311(2) 0.33003(18) 0.0551(9) Uani 1 1 d . . . . .
H37 H 0.9234 0.5042 0.3546 0.066 Uiso 1 1 calc R U . . .
C38 C 0.89994(17) 0.6029(2) 0.47350(17) 0.0614(10) Uani 1 1 d . . . . .
C39 C 0.97258(19) 0.6293(3) 0.4530(2) 0.0826(13) Uani 1 1 d . . . . .
H39A H 0.9860 0.6039 0.4152 0.124 Uiso 1 1 calc R U . . .
H39B H 1.0055 0.6186 0.4857 0.124 Uiso 1 1 calc R U . . .
H39C H 0.9716 0.6819 0.4454 0.124 Uiso 1 1 calc R U . . .
C40 C 0.90152(19) 0.5200(3) 0.4875(2) 0.0784(13) Uani 1 1 d . . . . .
H40A H 0.9199 0.4938 0.4518 0.118 Uiso 1 1 calc R U . . .
H40B H 0.8552 0.5028 0.4960 0.118 Uiso 1 1 calc R U . . .
H40C H 0.9304 0.5110 0.5235 0.118 Uiso 1 1 calc R U . . .
C41 C 0.8785(3) 0.6443(4) 0.5330(2) 0.121(2) Uani 1 1 d . . . . .
H41A H 0.8767 0.6967 0.5245 0.181 Uiso 1 1 calc R U . . .
H41B H 0.9118 0.6349 0.5657 0.181 Uiso 1 1 calc R U . . .
H41C H 0.8335 0.6274 0.5463 0.181 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 C1 2.030(3) . ?
Pd1 C29 2.135(3) . ?
Pd1 C33 2.171(3) . ?
Pd1 C32 2.360(3) . ?
Pd1 Cl1 2.3580(9) . ?
Pd1 C30 2.627(3) . ?
N1 C2 1.381(4) . ?
N1 C1 1.357(4) . ?
N1 C17 1.444(4) . ?
C1 N2 1.378(4) . ?
N2 C3 1.408(4) . ?
N2 C7 1.399(4) . ?
C2 C3 1.336(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(4) . ?
C4 C5 1.326(5) . ?
C4 H4 0.9300 . ?
C7 C6 1.356(4) . ?
C7 C8 1.481(4) . ?
C6 C5 1.422(5) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C8 C9 1.409(4) . ?
C8 C13 1.400(4) . ?
C9 C10 1.377(5) . ?
C9 C14 1.503(5) . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(5) . ?
C11 C15 1.515(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.513(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.395(5) . ?
C17 C22 1.395(5) . ?
C18 C19 1.390(5) . ?
C18 C23 1.513(5) . ?
C19 C20 1.362(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9300 . ?
C22 C26 1.509(5) . ?
C23 C25 1.529(6) . ?
C23 C24 1.528(6) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.528(5) . ?
C26 C27 1.537(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C33 1.414(4) . ?
C29 C30 1.476(5) . ?
C29 H29 0.9800 . ?
C30 C34 1.373(5) . ?
C30 C31 1.406(4) . ?
C31 C37 1.388(5) . ?
C31 C32 1.482(4) . ?
C32 C33 1.406(5) . ?
C32 C38 1.521(5) . ?
C33 H33 0.9800 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C40 1.521(6) . ?
C38 C39 1.539(5) . ?
C38 C41 1.525(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
C1 Pd1 C29 105.94(12) . . ?
C1 Pd1 C33 133.46(12) . . ?
C29 Pd1 C33 38.32(12) . . ?
C1 Pd1 C32 167.06(12) . . ?
C29 Pd1 C32 61.12(12) . . ?
C33 Pd1 C32 35.86(12) . . ?
C1 Pd1 Cl1 88.83(9) . . ?
C29 Pd1 Cl1 163.43(9) . . ?
C33 Pd1 Cl1 132.69(9) . . ?
C32 Pd1 Cl1 104.03(9) . . ?
C1 Pd1 C30 114.46(11) . . ?
C29 Pd1 C30 34.17(11) . . ?
C33 Pd1 C30 56.97(11) . . ?
C32 Pd1 C30 55.41(10) . . ?
Cl1 Pd1 C30 132.39(8) . . ?
C2 N1 C1 112.2(3) . . ?
C2 N1 C17 120.2(3) . . ?
C1 N1 C17 127.3(2) . . ?
N1 C1 N2 103.3(2) . . ?
N1 C1 Pd1 127.2(2) . . ?
N2 C1 Pd1 126.3(2) . . ?
C3 N2 C1 110.7(3) . . ?
C3 N2 C7 120.4(2) . . ?
C1 N2 C7 128.7(2) . . ?
C3 C2 N1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 C4 134.0(3) . . ?
N2 C3 C4 119.7(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C7 N2 117.0(3) . . ?
C6 C7 C8 121.2(3) . . ?
N2 C7 C8 121.3(3) . . ?
C7 C6 C5 123.1(3) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 C7 119.9(3) . . ?
C13 C8 C7 119.6(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C14 119.5(3) . . ?
C8 C9 C14 121.3(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C15 120.9(4) . . ?
C10 C11 C15 120.9(4) . . ?
C11 C12 C13 122.6(3) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C8 118.1(3) . . ?
C12 C13 C16 118.9(3) . . ?
C8 C13 C16 122.9(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.4(3) . . ?
C18 C17 N1 118.7(3) . . ?
C22 C17 N1 117.5(3) . . ?
C17 C18 C19 116.6(4) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 120.9(4) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 117.1(4) . . ?
C17 C22 C26 122.3(3) . . ?
C21 C22 C26 120.6(3) . . ?
C25 C23 C24 110.6(4) . . ?
C25 C23 C18 110.9(4) . . ?
C24 C23 C18 112.9(3) . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C18 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 113.3(3) . . ?
C22 C26 C27 111.4(3) . . ?
C28 C26 C27 110.3(4) . . ?
C22 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C30 107.0(3) . . ?
C33 C29 Pd1 72.22(18) . . ?
C30 C29 Pd1 91.52(19) . . ?
C33 C29 H29 123.8 . . ?
C30 C29 H29 123.8 . . ?
Pd1 C29 H29 123.8 . . ?
C34 C30 C31 121.2(3) . . ?
C34 C30 C29 131.5(3) . . ?
C31 C30 C29 107.3(3) . . ?
C34 C30 Pd1 132.4(2) . . ?
C31 C30 Pd1 78.58(18) . . ?
C29 C30 Pd1 54.32(15) . . ?
C37 C31 C30 119.1(3) . . ?
C37 C31 C32 133.3(3) . . ?
C30 C31 C32 107.6(3) . . ?
C33 C32 C31 106.9(3) . . ?
C33 C32 C38 125.9(3) . . ?
C31 C32 C38 124.8(3) . . ?
C33 C32 Pd1 64.73(16) . . ?
C31 C32 Pd1 87.17(17) . . ?
C38 C32 Pd1 127.0(2) . . ?
C32 C33 C29 108.8(3) . . ?
C32 C33 Pd1 79.41(19) . . ?
C29 C33 Pd1 69.45(17) . . ?
C32 C33 H33 125.2 . . ?
C29 C33 H33 125.2 . . ?
Pd1 C33 H33 125.2 . . ?
C35 C34 C30 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C30 C34 H34 120.7 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C31 C37 C36 119.0(4) . . ?
C31 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C40 C38 C39 109.9(3) . . ?
C40 C38 C41 108.8(4) . . ?
C39 C38 C41 109.2(4) . . ?
C40 C38 C32 112.0(3) . . ?
C39 C38 C32 106.9(3) . . ?
C41 C38 C32 110.1(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C2 N1 C1 N2 -2.6(3) . . . . ?
C17 N1 C1 N2 170.6(3) . . . . ?
C2 N1 C1 Pd1 158.3(2) . . . . ?
C17 N1 C1 Pd1 -28.5(4) . . . . ?
N1 C1 N2 C3 3.4(3) . . . . ?
Pd1 C1 N2 C3 -157.6(2) . . . . ?
N1 C1 N2 C7 -172.5(3) . . . . ?
Pd1 C1 N2 C7 26.5(4) . . . . ?
C1 N1 C2 C3 0.8(4) . . . . ?
C17 N1 C2 C3 -173.0(3) . . . . ?
N1 C2 C3 N2 1.4(4) . . . . ?
N1 C2 C3 C4 -176.7(3) . . . . ?
C1 N2 C3 C2 -3.1(3) . . . . ?
C7 N2 C3 C2 173.2(3) . . . . ?
C1 N2 C3 C4 175.3(3) . . . . ?
C7 N2 C3 C4 -8.4(4) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
N2 C3 C4 C5 3.8(5) . . . . ?
C3 N2 C7 C6 6.4(4) . . . . ?
C1 N2 C7 C6 -178.1(3) . . . . ?
C3 N2 C7 C8 -166.0(3) . . . . ?
C1 N2 C7 C8 9.5(5) . . . . ?
N2 C7 C6 C5 0.0(5) . . . . ?
C8 C7 C6 C5 172.4(3) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C7 C6 C5 C4 -4.5(6) . . . . ?
C6 C7 C8 C9 -103.8(4) . . . . ?
N2 C7 C8 C9 68.3(4) . . . . ?
C6 C7 C8 C13 67.3(4) . . . . ?
N2 C7 C8 C13 -120.6(3) . . . . ?
C13 C8 C9 C10 1.8(4) . . . . ?
C7 C8 C9 C10 172.9(3) . . . . ?
C13 C8 C9 C14 -177.4(3) . . . . ?
C7 C8 C9 C14 -6.3(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C14 C9 C10 C11 178.9(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C15 177.6(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C15 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C11 C12 C13 C16 -179.9(3) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
C7 C8 C13 C12 -173.1(3) . . . . ?
C9 C8 C13 C16 178.7(3) . . . . ?
C7 C8 C13 C16 7.6(5) . . . . ?
C2 N1 C17 C18 -91.9(4) . . . . ?
C1 N1 C17 C18 95.4(4) . . . . ?
C2 N1 C17 C22 81.5(4) . . . . ?
C1 N1 C17 C22 -91.2(4) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
N1 C17 C18 C19 172.9(3) . . . . ?
C22 C17 C18 C23 -178.2(3) . . . . ?
N1 C17 C18 C23 -5.3(5) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C23 C18 C19 C20 178.8(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
N1 C17 C22 C21 -173.8(3) . . . . ?
C18 C17 C22 C26 177.7(3) . . . . ?
N1 C17 C22 C26 4.6(5) . . . . ?
C20 C21 C22 C17 1.0(5) . . . . ?
C20 C21 C22 C26 -177.4(4) . . . . ?
C17 C18 C23 C25 108.6(4) . . . . ?
C19 C18 C23 C25 -69.5(5) . . . . ?
C17 C18 C23 C24 -126.6(4) . . . . ?
C19 C18 C23 C24 55.3(5) . . . . ?
C17 C22 C26 C28 129.0(4) . . . . ?
C21 C22 C26 C28 -52.6(5) . . . . ?
C17 C22 C26 C27 -105.9(4) . . . . ?
C21 C22 C26 C27 72.4(5) . . . . ?
C33 C29 C30 C34 -169.9(3) . . . . ?
Pd1 C29 C30 C34 118.2(3) . . . . ?
C33 C29 C30 C31 10.5(3) . . . . ?
Pd1 C29 C30 C31 -61.4(2) . . . . ?
C33 C29 C30 Pd1 71.9(2) . . . . ?
C34 C30 C31 C37 -0.7(5) . . . . ?
C29 C30 C31 C37 178.9(3) . . . . ?
Pd1 C30 C31 C37 132.2(3) . . . . ?
C34 C30 C31 C32 178.7(3) . . . . ?
C29 C30 C31 C32 -1.6(3) . . . . ?
Pd1 C30 C31 C32 -48.3(2) . . . . ?
C37 C31 C32 C33 171.6(3) . . . . ?
C30 C31 C32 C33 -7.8(3) . . . . ?
C37 C31 C32 C38 8.4(6) . . . . ?
C30 C31 C32 C38 -171.0(3) . . . . ?
C37 C31 C32 Pd1 -126.0(3) . . . . ?
C30 C31 C32 Pd1 54.7(2) . . . . ?
C31 C32 C33 C29 14.6(3) . . . . ?
C38 C32 C33 C29 177.5(3) . . . . ?
Pd1 C32 C33 C29 -63.8(2) . . . . ?
C31 C32 C33 Pd1 78.4(2) . . . . ?
C38 C32 C33 Pd1 -118.7(3) . . . . ?
C30 C29 C33 C32 -15.6(3) . . . . ?
Pd1 C29 C33 C32 70.4(2) . . . . ?
C30 C29 C33 Pd1 -86.0(2) . . . . ?
C31 C30 C34 C35 0.0(5) . . . . ?
C29 C30 C34 C35 -179.5(3) . . . . ?
Pd1 C30 C34 C35 -103.8(4) . . . . ?
C30 C34 C35 C36 1.0(6) . . . . ?
C34 C35 C36 C37 -1.4(6) . . . . ?
C30 C31 C37 C36 0.4(5) . . . . ?
C32 C31 C37 C36 -178.9(3) . . . . ?
C35 C36 C37 C31 0.6(5) . . . . ?
C33 C32 C38 C40 144.0(3) . . . . ?
C31 C32 C38 C40 -56.0(4) . . . . ?
Pd1 C32 C38 C40 60.6(4) . . . . ?
C33 C32 C38 C39 -95.6(4) . . . . ?
C31 C32 C38 C39 64.4(5) . . . . ?
Pd1 C32 C38 C39 -179.0(3) . . . . ?
C33 C32 C38 C41 22.9(5) . . . . ?
C31 C32 C38 C41 -177.1(4) . . . . ?
Pd1 C32 C38 C41 -60.5(5) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_B32_a
_database_code_depnum_ccdc_archive 'CCDC 2174494'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology,
Poland
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H47 Cl N2 Pd'
_chemical_formula_weight         697.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.1590(4)
_cell_length_b                   17.0852(8)
_cell_length_c                   29.6394(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7170.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4836
_cell_measurement_theta_min      1.9860
_cell_measurement_theta_max      26.8970

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean 15.9718
_diffrn_reflns_number            17222
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7049
_reflns_number_gt                4542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+6.6457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7049
_refine_ls_number_parameters     426
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.66692(2) 0.61998(2) 0.33912(2) 0.04765(12) Uani 1 1 d . . . . .
Cl1 Cl 0.59270(9) 0.73737(7) 0.31429(4) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.8506(2) 0.7147(2) 0.32525(11) 0.0428(8) Uani 1 1 d . . . . .
N2 N 0.8230(2) 0.6348(2) 0.27122(11) 0.0492(9) Uani 1 1 d . . . . .
C1 C 0.7925(3) 0.6547(3) 0.31352(13) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.9134(3) 0.7338(3) 0.28950(15) 0.0500(11) Uani 1 1 d . . . . .
C3 C 0.8950(3) 0.6823(3) 0.25622(15) 0.0561(12) Uani 1 1 d . . . . .
H3 H 0.9251 0.6793 0.2284 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8581(3) 0.7526(3) 0.36790(14) 0.0467(10) Uani 1 1 d . . . . .
C5 C 0.9177(3) 0.8135(3) 0.37035(16) 0.0581(12) Uani 1 1 d . . . . .
H5 H 0.9214 0.8410 0.3974 0.070 Uiso 1 1 calc R U . . .
C6 C 0.9758(3) 0.8384(3) 0.33344(18) 0.0648(13) Uani 1 1 d . . . . .
H6 H 1.0137 0.8825 0.3365 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9756(3) 0.7983(3) 0.29459(17) 0.0594(12) Uani 1 1 d . . . . .
H7 H 1.0158 0.8126 0.2712 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8156(3) 0.7130(2) 0.40828(13) 0.0454(10) Uani 1 1 d . . . . .
C9 C 0.8646(3) 0.6486(3) 0.42627(14) 0.0498(11) Uani 1 1 d . . . . .
C10 C 0.8285(3) 0.6121(3) 0.46460(16) 0.0605(12) Uani 1 1 d . . . . .
H10 H 0.8594 0.5682 0.4758 0.073 Uiso 1 1 calc R U . . .
C11 C 0.7487(4) 0.6385(3) 0.48654(15) 0.0642(13) Uani 1 1 d . . . . .
C12 C 0.7042(3) 0.7033(3) 0.46981(15) 0.0608(13) Uani 1 1 d . . . . .
H12 H 0.6511 0.7221 0.4847 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7358(3) 0.7430(3) 0.43063(14) 0.0499(11) Uani 1 1 d . . . . .
C14 C 0.9598(3) 0.6224(3) 0.40795(16) 0.0592(12) Uani 1 1 d . . . . .
H14 H 0.9633 0.6390 0.3763 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0382(4) 0.6640(4) 0.4333(2) 0.109(2) Uani 1 1 d . . . . .
H15A H 1.0983 0.6486 0.4212 0.163 Uiso 1 1 calc R U . . .
H15B H 1.0354 0.6502 0.4647 0.163 Uiso 1 1 calc R U . . .
H15C H 1.0307 0.7196 0.4302 0.163 Uiso 1 1 calc R U . . .
C16 C 0.9758(4) 0.5344(3) 0.40912(19) 0.0792(16) Uani 1 1 d . . . . .
H16A H 0.9261 0.5086 0.3929 0.119 Uiso 1 1 calc R U . . .
H16B H 0.9759 0.5167 0.4399 0.119 Uiso 1 1 calc R U . . .
H16C H 1.0354 0.5224 0.3954 0.119 Uiso 1 1 calc R U . . .
C17 C 0.7148(5) 0.5959(5) 0.5287(2) 0.104(2) Uani 1 1 d D . . . .
H17 H 0.6878 0.5489 0.5147 0.156 Uiso 1 1 calc R U . A 1
C18A C 0.7908(11) 0.5595(11) 0.5555(5) 0.128(5) Uani 0.5 1 d . U P B 1
H18A H 0.8167 0.5159 0.5393 0.192 Uiso 0.5 1 calc R U P B 1
H18B H 0.7656 0.5417 0.5838 0.192 Uiso 0.5 1 calc R U P B 1
H18C H 0.8396 0.5974 0.5610 0.192 Uiso 0.5 1 calc R U P B 1
C19A C 0.6374(15) 0.6233(11) 0.5505(6) 0.145(5) Uani 0.5 1 d . U P B 1
H19A H 0.5866 0.6299 0.5294 0.217 Uiso 0.5 1 calc R U P B 1
H19B H 0.6519 0.6728 0.5642 0.217 Uiso 0.5 1 calc R U P B 1
H19C H 0.6189 0.5867 0.5734 0.217 Uiso 0.5 1 calc R U P B 1
C18B C 0.6169(11) 0.5656(11) 0.5253(5) 0.136(6) Uani 0.5 1 d D U P B 2
H18D H 0.6016 0.5369 0.5522 0.204 Uiso 0.5 1 calc R U P B 2
H18E H 0.6118 0.5317 0.4996 0.204 Uiso 0.5 1 calc R U P B 2
H18F H 0.5738 0.6087 0.5220 0.204 Uiso 0.5 1 calc R U P B 2
C19B C 0.7585(16) 0.6205(11) 0.5676(6) 0.149(6) Uani 0.5 1 d . U P B 2
H19D H 0.7245 0.6642 0.5800 0.223 Uiso 0.5 1 calc R U P B 2
H19E H 0.8221 0.6361 0.5610 0.223 Uiso 0.5 1 calc R U P B 2
H19F H 0.7593 0.5785 0.5891 0.223 Uiso 0.5 1 calc R U P B 2
C20 C 0.6889(3) 0.8191(3) 0.41732(15) 0.0578(12) Uani 1 1 d . . . . .
H20 H 0.7069 0.8309 0.3861 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7274(4) 0.8848(3) 0.44753(18) 0.0743(15) Uani 1 1 d . . . . .
H21A H 0.7950 0.8863 0.4454 0.111 Uiso 1 1 calc R U . . .
H21B H 0.7094 0.8752 0.4783 0.111 Uiso 1 1 calc R U . . .
H21C H 0.7019 0.9341 0.4379 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5806(3) 0.8178(3) 0.41989(17) 0.0745(15) Uani 1 1 d . . . . .
H22A H 0.5557 0.8646 0.4065 0.112 Uiso 1 1 calc R U . . .
H22B H 0.5612 0.8149 0.4509 0.112 Uiso 1 1 calc R U . . .
H22C H 0.5571 0.7730 0.4039 0.112 Uiso 1 1 calc R U . . .
C23 C 0.7853(3) 0.5683(3) 0.24704(14) 0.0499(11) Uani 1 1 d . . . . .
C24 C 0.7093(3) 0.5787(3) 0.21796(14) 0.0547(12) Uani 1 1 d . . . . .
C25 C 0.6726(3) 0.5121(3) 0.19763(16) 0.0657(13) Uani 1 1 d . . . . .
H25 H 0.6215 0.5177 0.1782 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7083(4) 0.4379(3) 0.20497(18) 0.0726(15) Uani 1 1 d . . . . .
C27 C 0.7851(4) 0.4311(3) 0.23290(18) 0.0724(15) Uani 1 1 d . . . . .
H27 H 0.8109 0.3818 0.2376 0.087 Uiso 1 1 calc R U . . .
C28 C 0.8259(3) 0.4949(3) 0.25440(16) 0.0615(12) Uani 1 1 d . . . . .
C29 C 0.6691(4) 0.6579(3) 0.20848(17) 0.0738(15) Uani 1 1 d . . . . .
H29A H 0.7171 0.6908 0.1957 0.111 Uiso 1 1 calc R U . . .
H29B H 0.6466 0.6807 0.2361 0.111 Uiso 1 1 calc R U . . .
H29C H 0.6176 0.6532 0.1876 0.111 Uiso 1 1 calc R U . . .
C30 C 0.6634(5) 0.3664(4) 0.1837(2) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.6154 0.3826 0.1628 0.157 Uiso 1 1 calc R U . . .
H30B H 0.6356 0.3345 0.2068 0.157 Uiso 1 1 calc R U . . .
H30C H 0.7108 0.3369 0.1679 0.157 Uiso 1 1 calc R U . . .
C31 C 0.9114(4) 0.4844(3) 0.2844(2) 0.0917(19) Uani 1 1 d . . . . .
H31A H 0.9174 0.4302 0.2926 0.137 Uiso 1 1 calc R U . . .
H31B H 0.9040 0.5154 0.3112 0.137 Uiso 1 1 calc R U . . .
H31C H 0.9670 0.5009 0.2685 0.137 Uiso 1 1 calc R U . . .
C32 C 0.6977(4) 0.5031(3) 0.3539(2) 0.0832(17) Uani 1 1 d . . . . .
H32A H 0.6823 0.4651 0.3307 0.100 Uiso 1 1 calc R U . . .
H32B H 0.7576 0.4931 0.3686 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6234(4) 0.5270(3) 0.3817(2) 0.0752(16) Uani 1 1 d . . . . .
H33 H 0.6333 0.5309 0.4144 0.090 Uiso 1 1 calc R U . . .
C34 C 0.5399(4) 0.5557(3) 0.36276(18) 0.0687(14) Uani 1 1 d . . . . .
H34 H 0.5148 0.5206 0.3395 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4645(4) 0.5928(3) 0.3889(2) 0.0704(15) Uani 1 1 d . . . . .
C36 C 0.3770(5) 0.5945(6) 0.3715(2) 0.153(4) Uani 1 1 d . . . . .
H36 H 0.3670 0.5739 0.3429 0.184 Uiso 1 1 calc R U . . .
C37 C 0.3015(6) 0.6255(5) 0.3947(3) 0.144(3) Uani 1 1 d . U . . .
H37 H 0.2401 0.6191 0.3842 0.172 Uiso 1 1 calc R U . . .
C38 C 0.3197(6) 0.6668(5) 0.4344(3) 0.132(2) Uani 1 1 d . U . . .
H38 H 0.2722 0.6970 0.4474 0.159 Uiso 1 1 calc R U . . .
C39 C 0.4032(6) 0.6635(5) 0.4535(3) 0.128(2) Uani 1 1 d . U . . .
H39 H 0.4136 0.6854 0.4818 0.154 Uiso 1 1 calc R U . . .
C40 C 0.4776(4) 0.6254(5) 0.4297(3) 0.130(3) Uani 1 1 d . . . . .
H40 H 0.5372 0.6230 0.4428 0.156 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 C1 2.022(4) . ?
Pd1 C32 2.090(5) . ?
Pd1 C33 2.121(5) . ?
Pd1 C34 2.221(5) . ?
Pd1 Cl1 2.3809(12) . ?
N1 C1 1.359(5) . ?
N1 C2 1.421(5) . ?
N1 C4 1.425(5) . ?
N2 C1 1.369(5) . ?
N2 C3 1.376(5) . ?
N2 C23 1.445(5) . ?
C2 C3 1.347(6) . ?
C2 C7 1.419(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(6) . ?
C4 C8 1.500(6) . ?
C5 C6 1.433(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.340(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.406(6) . ?
C8 C13 1.407(6) . ?
C9 C10 1.394(6) . ?
C9 C14 1.520(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(6) . ?
C11 C17 1.523(7) . ?
C12 C13 1.417(6) . ?
C12 H12 0.9300 . ?
C13 C20 1.512(6) . ?
C14 C15 1.519(7) . ?
C14 C16 1.520(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19A 1.357(18) . ?
C17 C19B 1.377(18) . ?
C17 C18A 1.476(14) . ?
C17 C18B 1.483(13) . ?
C17 H17 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20 C21 1.536(6) . ?
C20 C22 1.536(6) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.390(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.389(7) . ?
C24 C29 1.496(7) . ?
C25 C26 1.382(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(7) . ?
C26 C30 1.515(7) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9300 . ?
C28 C31 1.513(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.397(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.398(7) . ?
C33 H33 0.9800 . ?
C34 C35 1.464(7) . ?
C34 H34 0.9800 . ?
C35 C36 1.343(8) . ?
C35 C40 1.344(8) . ?
C36 C37 1.375(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.313(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(9) . ?
C39 H39 0.9300 . ?
C40 H40 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
C1 Pd1 C32 100.12(19) . . ?
C1 Pd1 C33 134.32(19) . . ?
C32 Pd1 C33 38.74(19) . . ?
C1 Pd1 C34 167.30(19) . . ?
C32 Pd1 C34 68.3(2) . . ?
C33 Pd1 C34 37.47(18) . . ?
C1 Pd1 Cl1 91.43(12) . . ?
C32 Pd1 Cl1 164.06(18) . . ?
C33 Pd1 Cl1 133.38(15) . . ?
C34 Pd1 Cl1 99.02(15) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 127.9(3) . . ?
C2 N1 C4 120.7(3) . . ?
C1 N2 C3 112.5(4) . . ?
C1 N2 C23 122.2(4) . . ?
C3 N2 C23 125.2(4) . . ?
N1 C1 N2 103.3(3) . . ?
N1 C1 Pd1 131.1(3) . . ?
N2 C1 Pd1 123.2(3) . . ?
C3 C2 C7 134.9(4) . . ?
C3 C2 N1 106.0(4) . . ?
C7 C2 N1 119.2(4) . . ?
C2 C3 N2 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 N1 116.6(4) . . ?
C5 C4 C8 123.9(4) . . ?
N1 C4 C8 118.2(4) . . ?
C4 C5 C6 123.3(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C9 C8 C13 120.2(4) . . ?
C9 C8 C4 117.2(4) . . ?
C13 C8 C4 122.3(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C14 119.0(4) . . ?
C8 C9 C14 122.2(4) . . ?
C11 C10 C9 122.6(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C17 122.6(5) . . ?
C10 C11 C17 119.2(5) . . ?
C11 C12 C13 122.6(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C12 117.7(4) . . ?
C8 C13 C20 122.9(4) . . ?
C12 C13 C20 119.1(4) . . ?
C15 C14 C9 109.5(4) . . ?
C15 C14 C16 110.0(4) . . ?
C9 C14 C16 114.5(4) . . ?
C15 C14 H14 107.5 . . ?
C9 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19A C17 C18A 118.5(11) . . ?
C19B C17 C18B 125.6(11) . . ?
C19A C17 C11 118.7(9) . . ?
C19B C17 C11 113.5(9) . . ?
C18A C17 C11 114.4(8) . . ?
C18B C17 C11 114.0(8) . . ?
C19A C17 H17 99.7 . . ?
C18A C17 H17 99.7 . . ?
C11 C17 H17 99.7 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13 C20 C21 108.7(4) . . ?
C13 C20 C22 114.4(4) . . ?
C21 C20 C22 109.6(4) . . ?
C13 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.0(4) . . ?
C24 C23 N2 119.5(4) . . ?
C28 C23 N2 118.4(4) . . ?
C25 C24 C23 117.0(5) . . ?
C25 C24 C29 121.1(4) . . ?
C23 C24 C29 121.8(4) . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C30 121.0(6) . . ?
C25 C26 C30 121.4(5) . . ?
C26 C27 C28 122.7(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C23 117.5(5) . . ?
C27 C28 C31 120.7(5) . . ?
C23 C28 C31 121.8(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Pd1 71.8(3) . . ?
C33 C32 H32A 116.4 . . ?
Pd1 C32 H32A 116.4 . . ?
C33 C32 H32B 116.4 . . ?
Pd1 C32 H32B 116.4 . . ?
H32A C32 H32B 113.4 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 Pd1 69.4(3) . . ?
C34 C33 Pd1 75.2(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
Pd1 C33 H33 119.6 . . ?
C33 C34 C35 123.8(5) . . ?
C33 C34 Pd1 67.4(3) . . ?
C35 C34 Pd1 122.9(4) . . ?
C33 C34 H34 112.0 . . ?
C35 C34 H34 112.0 . . ?
Pd1 C34 H34 112.0 . . ?
C36 C35 C40 117.7(6) . . ?
C36 C35 C34 118.6(6) . . ?
C40 C35 C34 123.7(6) . . ?
C35 C36 C37 122.2(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 118.2(8) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 118.2(8) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C35 C40 C39 122.2(7) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?

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
C2 N1 C1 N2 2.7(4) . . . . ?
C4 N1 C1 N2 -172.4(4) . . . . ?
C2 N1 C1 Pd1 -159.9(3) . . . . ?
C4 N1 C1 Pd1 25.0(6) . . . . ?
C3 N2 C1 N1 -2.3(5) . . . . ?
C23 N2 C1 N1 174.7(3) . . . . ?
C3 N2 C1 Pd1 162.1(3) . . . . ?
C23 N2 C1 Pd1 -20.9(5) . . . . ?
C1 N1 C2 C3 -2.3(5) . . . . ?
C4 N1 C2 C3 173.2(4) . . . . ?
C1 N1 C2 C7 176.2(4) . . . . ?
C4 N1 C2 C7 -8.3(6) . . . . ?
C7 C2 C3 N2 -177.3(5) . . . . ?
N1 C2 C3 N2 0.8(5) . . . . ?
C1 N2 C3 C2 0.9(5) . . . . ?
C23 N2 C3 C2 -176.0(4) . . . . ?
C1 N1 C4 C5 -176.5(4) . . . . ?
C2 N1 C4 C5 8.8(6) . . . . ?
C1 N1 C4 C8 15.6(6) . . . . ?
C2 N1 C4 C8 -159.1(4) . . . . ?
N1 C4 C5 C6 -3.3(7) . . . . ?
C8 C4 C5 C6 163.9(4) . . . . ?
C4 C5 C6 C7 -3.0(8) . . . . ?
C5 C6 C7 C2 3.6(7) . . . . ?
C3 C2 C7 C6 179.8(5) . . . . ?
N1 C2 C7 C6 1.9(6) . . . . ?
C5 C4 C8 C9 -91.7(5) . . . . ?
N1 C4 C8 C9 75.3(5) . . . . ?
C5 C4 C8 C13 81.7(6) . . . . ?
N1 C4 C8 C13 -111.4(4) . . . . ?
C13 C8 C9 C10 4.5(6) . . . . ?
C4 C8 C9 C10 178.1(4) . . . . ?
C13 C8 C9 C14 -169.7(4) . . . . ?
C4 C8 C9 C14 3.8(6) . . . . ?
C8 C9 C10 C11 -2.6(7) . . . . ?
C14 C9 C10 C11 171.9(4) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 C10 C11 C17 -179.1(5) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C17 C11 C12 C13 180.0(5) . . . . ?
C9 C8 C13 C12 -3.6(6) . . . . ?
C4 C8 C13 C12 -176.8(4) . . . . ?
C9 C8 C13 C20 170.3(4) . . . . ?
C4 C8 C13 C20 -2.9(6) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C11 C12 C13 C20 -173.5(4) . . . . ?
C10 C9 C14 C15 -83.9(6) . . . . ?
C8 C9 C14 C15 90.3(5) . . . . ?
C10 C9 C14 C16 40.2(6) . . . . ?
C8 C9 C14 C16 -145.6(4) . . . . ?
C12 C11 C17 C19A -0.1(16) . . . . ?
C10 C11 C17 C19A 178.6(13) . . . . ?
C12 C11 C17 C19B -93.5(13) . . . . ?
C10 C11 C17 C19B 85.2(13) . . . . ?
C12 C11 C17 C18A -147.9(10) . . . . ?
C10 C11 C17 C18A 30.9(13) . . . . ?
C12 C11 C17 C18B 59.3(13) . . . . ?
C10 C11 C17 C18B -121.9(11) . . . . ?
C8 C13 C20 C21 -95.9(5) . . . . ?
C12 C13 C20 C21 78.0(5) . . . . ?
C8 C13 C20 C22 141.2(4) . . . . ?
C12 C13 C20 C22 -44.9(6) . . . . ?
C1 N2 C23 C24 92.3(5) . . . . ?
C3 N2 C23 C24 -91.1(5) . . . . ?
C1 N2 C23 C28 -86.6(5) . . . . ?
C3 N2 C23 C28 90.0(5) . . . . ?
C28 C23 C24 C25 2.5(7) . . . . ?
N2 C23 C24 C25 -176.4(4) . . . . ?
C28 C23 C24 C29 -177.0(4) . . . . ?
N2 C23 C24 C29 4.2(6) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C29 C24 C25 C26 179.2(5) . . . . ?
C24 C25 C26 C27 -1.6(8) . . . . ?
C24 C25 C26 C30 177.3(5) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C30 C26 C27 C28 -177.5(5) . . . . ?
C26 C27 C28 C23 0.5(8) . . . . ?
C26 C27 C28 C31 -179.2(5) . . . . ?
C24 C23 C28 C27 -2.6(7) . . . . ?
N2 C23 C28 C27 176.3(4) . . . . ?
C24 C23 C28 C31 177.2(5) . . . . ?
N2 C23 C28 C31 -4.0(7) . . . . ?
Pd1 C32 C33 C34 57.7(5) . . . . ?
C32 C33 C34 C35 -170.4(5) . . . . ?
Pd1 C33 C34 C35 -115.4(5) . . . . ?
C32 C33 C34 Pd1 -55.0(4) . . . . ?
C33 C34 C35 C36 -158.0(6) . . . . ?
Pd1 C34 C35 C36 118.9(6) . . . . ?
C33 C34 C35 C40 21.8(9) . . . . ?
Pd1 C34 C35 C40 -61.3(8) . . . . ?
C40 C35 C36 C37 -2.4(12) . . . . ?
C34 C35 C36 C37 177.4(7) . . . . ?
C35 C36 C37 C38 9.8(14) . . . . ?
C36 C37 C38 C39 -12.7(14) . . . . ?
C37 C38 C39 C40 8.2(14) . . . . ?
C36 C35 C40 C39 -2.5(12) . . . . ?
C34 C35 C40 C39 177.7(6) . . . . ?
C38 C39 C40 C35 -0.5(13) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.062

