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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cxy0588_0m
_database_code_depnum_ccdc_archive 'CCDC 1909860'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N2 Pd'
_chemical_formula_sum            'C24 H16 N2 Pd'
_chemical_formula_weight         438.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6530(8)
_cell_length_b                   11.6528(7)
_cell_length_c                   14.4457(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.836(2)
_cell_angle_gamma                90
_cell_volume                     1856.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1451 before and 0.0963 after correction. The Ratio of minimum to maximum transmission is 0.5673. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25272
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             4253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.55572(2) 0.19039(2) 0.66573(2) 0.01566(8) Uani 1 1 d . . . . .
N1 N 0.6336(2) 0.06264(18) 0.61658(16) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.5328(2) 0.24503(18) 0.51989(16) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.4842(3) 0.3187(2) 0.7191(2) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.4455(3) 0.3971(2) 0.7520(2) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.4014(3) 0.4970(2) 0.7896(2) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.4730(3) 0.5510(2) 0.8756(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H 0.548195 0.518094 0.913207 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4339(3) 0.6527(2) 0.9058(2) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.482993 0.689114 0.963985 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3251(3) 0.7013(2) 0.8528(2) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.300254 0.772045 0.872976 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2520(3) 0.6467(3) 0.7698(2) 0.0264(7) Uani 1 1 d . . . . .
H7 H 0.175540 0.678813 0.734264 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2890(3) 0.5457(2) 0.7379(2) 0.0244(7) Uani 1 1 d . . . . .
H8 H 0.237989 0.509161 0.680597 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6791(2) -0.0250(2) 0.6790(2) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.6634(3) -0.0071(2) 0.7745(2) 0.0198(6) Uani 1 1 d . . . . .
C11 C 0.7057(3) -0.0856(2) 0.8515(2) 0.0247(7) Uani 1 1 d . . . . .
H11 H 0.745964 -0.153541 0.842594 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6888(3) -0.0644(3) 0.9406(2) 0.0311(7) Uani 1 1 d . . . . .
H12 H 0.717895 -0.117296 0.993014 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6288(3) 0.0351(3) 0.9529(2) 0.0294(7) Uani 1 1 d . . . . .
H13 H 0.616290 0.049623 1.013673 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5873(3) 0.1129(2) 0.8767(2) 0.0240(7) Uani 1 1 d . . . . .
H14 H 0.546640 0.180196 0.886449 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6035(3) 0.0953(2) 0.78664(19) 0.0190(6) Uani 1 1 d . . . . .
C16 C 0.7304(2) -0.1177(2) 0.6455(2) 0.0192(6) Uani 1 1 d . . . . .
H16 H 0.763270 -0.180676 0.687504 0.023 Uiso 1 1 calc R . . . .
C17 C 0.7326(3) -0.1167(2) 0.5509(2) 0.0213(6) Uani 1 1 d . . . . .
H17 H 0.767083 -0.179895 0.527734 0.026 Uiso 1 1 calc R . . . .
C18 C 0.6856(3) -0.0255(2) 0.4886(2) 0.0213(6) Uani 1 1 d . . . . .
H18 H 0.687474 -0.025220 0.423317 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6356(2) 0.0653(2) 0.52450(19) 0.0169(6) Uani 1 1 d . . . . .
C20 C 0.5785(3) 0.1689(2) 0.4691(2) 0.0183(6) Uani 1 1 d . . . . .
C21 C 0.4770(3) 0.3395(2) 0.4738(2) 0.0228(6) Uani 1 1 d . . . . .
H21 H 0.445052 0.392686 0.508984 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4643(3) 0.3626(2) 0.3768(2) 0.0252(7) Uani 1 1 d . . . . .
H22 H 0.424293 0.430309 0.346216 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5107(3) 0.2854(2) 0.3254(2) 0.0254(7) Uani 1 1 d . . . . .
H23 H 0.503053 0.299637 0.258963 0.030 Uiso 1 1 calc R . . . .
C24 C 0.5681(3) 0.1878(2) 0.3715(2) 0.0219(6) Uani 1 1 d . . . . .
H24 H 0.600247 0.133877 0.337115 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.990(2) . ?
Pd1 N2 2.133(2) . ?
Pd1 C1 1.985(3) . ?
Pd1 C15 1.990(3) . ?
N1 C9 1.352(3) . ?
N1 C19 1.339(3) . ?
N2 C20 1.364(3) . ?
N2 C21 1.341(3) . ?
C1 C2 1.184(4) . ?
C2 C3 1.447(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.401(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.464(4) . ?
C9 C16 1.394(4) . ?
C10 C11 1.402(4) . ?
C10 C15 1.422(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C20 1.483(4) . ?
C20 C24 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?

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
N1 Pd1 N2 78.30(9) . . ?
N1 Pd1 C15 82.31(10) . . ?
C1 Pd1 N1 177.70(10) . . ?
C1 Pd1 N2 102.97(10) . . ?
C1 Pd1 C15 96.41(11) . . ?
C15 Pd1 N2 160.61(10) . . ?
C9 N1 Pd1 116.95(18) . . ?
C19 N1 Pd1 119.61(18) . . ?
C19 N1 C9 123.4(2) . . ?
C20 N2 Pd1 113.00(17) . . ?
C21 N2 Pd1 128.4(2) . . ?
C21 N2 C20 118.5(2) . . ?
C2 C1 Pd1 177.7(3) . . ?
C1 C2 C3 177.0(3) . . ?
C4 C3 C2 120.8(3) . . ?
C8 C3 C2 120.7(3) . . ?
C8 C3 C4 118.5(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
N1 C9 C10 112.3(2) . . ?
N1 C9 C16 118.3(3) . . ?
C16 C9 C10 129.4(2) . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 C9 116.9(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 Pd1 111.58(19) . . ?
C14 C15 Pd1 131.0(2) . . ?
C14 C15 C10 117.4(2) . . ?
C9 C16 H16 120.5 . . ?
C17 C16 C9 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 H18 121.1 . . ?
N1 C19 C18 119.9(2) . . ?
N1 C19 C20 114.0(2) . . ?
C18 C19 C20 126.1(2) . . ?
N2 C20 C19 115.1(2) . . ?
N2 C20 C24 121.3(2) . . ?
C24 C20 C19 123.5(2) . . ?
N2 C21 H21 118.8 . . ?
N2 C21 C22 122.5(3) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C20 C24 H24 120.3 . . ?
C23 C24 C20 119.3(3) . . ?
C23 C24 H24 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C9 C10 -1.0(3) . . . . ?
Pd1 N1 C9 C16 177.74(19) . . . . ?
Pd1 N1 C19 C18 -177.52(19) . . . . ?
Pd1 N1 C19 C20 0.9(3) . . . . ?
Pd1 N2 C20 C19 -0.7(3) . . . . ?
Pd1 N2 C20 C24 177.6(2) . . . . ?
Pd1 N2 C21 C22 -177.3(2) . . . . ?
N1 C9 C10 C11 -178.8(3) . . . . ?
N1 C9 C10 C15 0.7(4) . . . . ?
N1 C9 C16 C17 -0.1(4) . . . . ?
N1 C19 C20 N2 -0.1(3) . . . . ?
N1 C19 C20 C24 -178.4(3) . . . . ?
N2 C20 C24 C23 0.2(4) . . . . ?
N2 C21 C22 C23 0.0(4) . . . . ?
C2 C3 C4 C5 174.2(3) . . . . ?
C2 C3 C8 C7 -174.4(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C3 C8 C7 2.0(4) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C8 C3 C4 C5 -2.2(4) . . . . ?
C9 N1 C19 C18 0.5(4) . . . . ?
C9 N1 C19 C20 179.0(2) . . . . ?
C9 C10 C11 C12 179.8(3) . . . . ?
C9 C10 C15 Pd1 -0.2(3) . . . . ?
C9 C10 C15 C14 179.6(3) . . . . ?
C9 C16 C17 C18 0.3(4) . . . . ?
C10 C9 C16 C17 178.4(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C10 C15 Pd1 179.4(2) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 Pd1 -179.6(2) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C16 C9 C10 C11 2.7(5) . . . . ?
C16 C9 C10 C15 -177.8(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 N1 -0.3(4) . . . . ?
C17 C18 C19 C20 -178.5(3) . . . . ?
C18 C19 C20 N2 178.2(3) . . . . ?
C18 C19 C20 C24 0.0(4) . . . . ?
C19 N1 C9 C10 -179.1(2) . . . . ?
C19 N1 C9 C16 -0.3(4) . . . . ?
C19 C20 C24 C23 178.3(3) . . . . ?
C20 N2 C21 C22 0.0(4) . . . . ?
C21 N2 C20 C19 -178.4(2) . . . . ?
C21 N2 C20 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C20 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy0556_0m
_database_code_depnum_ccdc_archive 'CCDC 1909862'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H28 N6 Pd2, C3 H7 N O'
_chemical_formula_sum            'C51 H35 N7 O Pd2'
_chemical_formula_weight         974.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.9009(4)
_cell_length_b                   15.3904(6)
_cell_length_c                   22.0285(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4034.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0790 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8824
_reflns_number_total             9260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 3809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(7)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C9(H9), C8(H8), C5(H5), C4(H4), C16(H16), C15(H15),
 C14(H14), C6(H6), C3(H3), C45(H45), C46(H46), C47(H47), C48(H48), C41(H41),
 C40(H40), C39(H39), C38(H38), C37(H37), C36(H36), C35(H35), C29(H29), C28(H28),
  C27(H27), C21(H21), C22(H22), C23(H23), C49(H49)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.89568(2) 0.30963(2) 0.09095(2) 0.01208(6) Uani 1 1 d . . . . .
Pd2 Pd 1.08092(2) 0.41222(2) 0.17145(2) 0.01353(6) Uani 1 1 d . . . . .
N2 N 0.84430(19) 0.23293(14) 0.16624(11) 0.0150(5) Uani 1 1 d . . . . .
N1 N 1.00346(17) 0.21145(14) 0.08641(11) 0.0134(5) Uani 1 1 d . . . . .
N5 N 1.19082(19) 0.43207(15) 0.10469(10) 0.0162(5) Uani 1 1 d . . . . .
N6 N 1.01666(19) 0.52755(15) 0.13054(11) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.6698(2) 0.33739(17) 0.42125(11) 0.0236(6) Uani 1 1 d . . . . .
N3 N 0.4440(2) 0.63075(19) 0.14417(12) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.9102(2) 0.16220(16) 0.17514(12) 0.0150(5) Uani 1 1 d . . . . .
C1 C 1.0005(2) 0.14943(18) 0.12964(13) 0.0161(6) Uani 1 1 d . . . . .
C13 C 0.9590(2) 0.41769(18) -0.02211(13) 0.0174(6) Uani 1 1 d . . . . .
H13 H 0.901549 0.458478 -0.012862 0.021 Uiso 1 1 calc R . . . .
C7 C 1.0776(3) 0.08233(19) 0.12811(13) 0.0230(6) Uani 1 1 d . . . . .
H7 H 1.076040 0.037559 0.157781 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9755(2) 0.34656(17) 0.01598(13) 0.0140(5) Uani 1 1 d . . . . .
C9 C 1.1600(3) 0.1468(2) 0.03851(14) 0.0225(7) Uani 1 1 d . . . . .
H9 H 1.215417 0.146607 0.007456 0.027 Uiso 1 1 calc R . . . .
C8 C 1.1576(3) 0.0819(2) 0.08207(14) 0.0262(7) Uani 1 1 d . . . . .
H8 H 1.211474 0.036432 0.080491 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0793(2) 0.21234(17) 0.04129(12) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.8052(3) 0.12360(19) 0.26330(13) 0.0214(6) Uani 1 1 d . . . . .
H5 H 0.791922 0.086180 0.296840 0.026 Uiso 1 1 calc R . . . .
C11 C 1.0631(2) 0.28761(17) 0.00051(12) 0.0152(6) Uani 1 1 d . . . . .
C4 C 0.7366(2) 0.19494(19) 0.25383(13) 0.0183(6) Uani 1 1 d . . . . .
H4 H 0.675781 0.207266 0.280407 0.022 Uiso 1 1 calc R . . . .
C16 C 1.1295(2) 0.30053(19) -0.05099(13) 0.0201(6) Uani 1 1 d . . . . .
H16 H 1.187896 0.260721 -0.060616 0.024 Uiso 1 1 calc R . . . .
C17 C 0.7857(2) 0.40461(18) 0.09563(13) 0.0157(5) Uani 1 1 d . . . . .
C32 C 0.9764(2) 0.39467(18) 0.23968(13) 0.0159(6) Uani 1 1 d . . . . .
C15 C 1.1098(2) 0.37177(19) -0.08790(14) 0.0222(6) Uani 1 1 d . . . . .
H15 H 1.154290 0.380728 -0.123149 0.027 Uiso 1 1 calc R . . . .
C14 C 1.0251(2) 0.42997(19) -0.07340(14) 0.0214(6) Uani 1 1 d . . . . .
H14 H 1.012023 0.478807 -0.098819 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8930(3) 0.10681(17) 0.22402(13) 0.0188(6) Uani 1 1 d . . . . .
H6 H 0.940836 0.058206 0.230334 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7592(2) 0.24761(18) 0.20462(13) 0.0186(6) Uani 1 1 d . . . . .
H3 H 0.712154 0.296500 0.197655 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7119(2) 0.45731(18) 0.10357(12) 0.0171(6) Uani 1 1 d . . . . .
C19 C 0.6243(2) 0.51712(17) 0.11708(13) 0.0163(6) Uani 1 1 d . . . . .
C20 C 0.5799(2) 0.52303(17) 0.17661(13) 0.0169(5) Uani 1 1 d . . . . .
C24 C 0.6269(2) 0.47554(19) 0.22605(13) 0.0185(6) Uani 1 1 d . . . . .
C25 C 0.6695(2) 0.44022(18) 0.26957(13) 0.0172(6) Uani 1 1 d . . . . .
C26 C 0.7133(2) 0.39747(16) 0.32164(12) 0.0143(5) Uani 1 1 d . . . . .
C30 C 0.8273(2) 0.37217(17) 0.32690(13) 0.0148(5) Uani 1 1 d . . . . .
C31 C 0.9076(2) 0.38667(17) 0.27988(12) 0.0166(5) Uani 1 1 d . . . . .
C44 C 1.1808(2) 0.31147(19) 0.18829(12) 0.0171(6) Uani 1 1 d . . . . .
C45 C 1.1762(2) 0.24790(19) 0.23323(13) 0.0204(6) Uani 1 1 d . . . . .
H45 H 1.116252 0.248531 0.261729 0.024 Uiso 1 1 calc R . . . .
C46 C 1.2578(3) 0.1835(2) 0.23704(15) 0.0276(7) Uani 1 1 d . . . . .
H46 H 1.253570 0.141445 0.268507 0.033 Uiso 1 1 calc R . . . .
C47 C 1.3453(3) 0.1798(2) 0.19560(16) 0.0299(7) Uani 1 1 d . . . . .
H47 H 1.399930 0.134974 0.198333 0.036 Uiso 1 1 calc R . . . .
C48 C 1.3528(3) 0.2416(2) 0.15038(15) 0.0264(7) Uani 1 1 d . . . . .
H48 H 1.412457 0.239131 0.121789 0.032 Uiso 1 1 calc R . . . .
C43 C 1.2730(2) 0.3073(2) 0.14661(13) 0.0197(6) Uani 1 1 d . . . . .
C42 C 1.2769(2) 0.37597(19) 0.10009(13) 0.0196(6) Uani 1 1 d . . . . .
C41 C 1.3560(3) 0.3880(2) 0.05418(15) 0.0272(7) Uani 1 1 d . . . . .
H41 H 1.417234 0.348917 0.049713 0.033 Uiso 1 1 calc R . . . .
C40 C 1.3439(3) 0.4581(2) 0.01512(15) 0.0300(7) Uani 1 1 d . . . . .
H40 H 1.397434 0.467088 -0.016241 0.036 Uiso 1 1 calc R . . . .
C39 C 1.2541(3) 0.5155(2) 0.02135(14) 0.0256(7) Uani 1 1 d . . . . .
H39 H 1.246032 0.563890 -0.005085 0.031 Uiso 1 1 calc R . . . .
C33 C 1.1769(2) 0.49999(19) 0.06727(13) 0.0190(6) Uani 1 1 d . . . . .
C34 C 1.0751(2) 0.55288(18) 0.08090(12) 0.0173(6) Uani 1 1 d . . . . .
C38 C 1.0403(3) 0.62199(19) 0.04527(13) 0.0214(6) Uani 1 1 d . . . . .
H38 H 1.082579 0.639121 0.010710 0.026 Uiso 1 1 calc R . . . .
C37 C 0.9425(3) 0.66576(18) 0.06089(14) 0.0226(6) Uani 1 1 d . . . . .
H37 H 0.916194 0.712398 0.036477 0.027 Uiso 1 1 calc R . . . .
C36 C 0.8840(3) 0.64126(18) 0.11187(14) 0.0217(6) Uani 1 1 d . . . . .
H36 H 0.818113 0.671550 0.123847 0.026 Uiso 1 1 calc R . . . .
C35 C 0.9234(2) 0.57118(18) 0.14555(13) 0.0198(6) Uani 1 1 d . . . . .
H35 H 0.882626 0.553618 0.180524 0.024 Uiso 1 1 calc R . . . .
C29 C 0.8577(3) 0.32981(19) 0.38106(14) 0.0210(6) Uani 1 1 d . . . . .
H29 H 0.933191 0.311726 0.387041 0.025 Uiso 1 1 calc R . . . .
C28 C 0.7785(3) 0.3144(2) 0.42557(13) 0.0236(6) Uani 1 1 d . . . . .
H28 H 0.802364 0.285640 0.461515 0.028 Uiso 1 1 calc R . . . .
C27 C 0.6408(2) 0.37778(19) 0.36992(13) 0.0195(6) Uani 1 1 d . . . . .
H27 H 0.564371 0.394631 0.365760 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4894(3) 0.5791(2) 0.18634(14) 0.0241(7) Uani 1 1 d . . . . .
H21 H 0.457767 0.580733 0.225920 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4904(3) 0.6268(2) 0.08854(15) 0.0261(7) Uani 1 1 d . . . . .
H22 H 0.461285 0.664139 0.057990 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5768(3) 0.57241(19) 0.07319(13) 0.0209(6) Uani 1 1 d . . . . .
H23 H 0.604841 0.572004 0.032808 0.025 Uiso 1 1 calc R . . . .
O1 O 0.2916(2) 0.29402(15) 0.43432(11) 0.0337(6) Uani 1 1 d . . . . .
N7 N 0.2927(3) 0.37856(19) 0.35013(13) 0.0313(7) Uani 1 1 d . . . . .
C50 C 0.1873(3) 0.4208(3) 0.36394(18) 0.0422(9) Uani 1 1 d . . . . .
H50A H 0.201678 0.480723 0.376928 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.149107 0.389245 0.396586 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.139652 0.421246 0.327652 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.3511(3) 0.4080(3) 0.29637(16) 0.0436(10) Uani 1 1 d . . . . .
H51A H 0.297877 0.412146 0.262534 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.410590 0.366524 0.286068 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.384275 0.465183 0.304080 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.3340(3) 0.3167(2) 0.38653(15) 0.0279(7) Uani 1 1 d . . . . .
H49 H 0.401127 0.288370 0.374209 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 3.2400(3) . ?
Pd1 N2 2.126(2) . ?
Pd1 N1 1.985(2) . ?
Pd1 C12 1.988(3) . ?
Pd1 C17 1.965(3) . ?
Pd2 N5 1.992(2) . ?
Pd2 N6 2.132(2) . ?
Pd2 C32 1.969(3) . ?
Pd2 C44 1.988(3) . ?
N2 C2 1.356(3) . ?
N2 C3 1.339(4) . ?
N1 C1 1.349(3) . ?
N1 C10 1.342(3) . ?
N5 C42 1.344(4) . ?
N5 C33 1.342(4) . ?
N6 C34 1.354(4) . ?
N6 C35 1.338(4) . ?
N4 C28 1.345(4) . ?
N4 C27 1.336(4) . ?
N3 C21 1.337(4) . ?
N3 C22 1.345(4) . ?
C2 C1 1.482(4) . ?
C2 C6 1.389(4) . ?
C1 C7 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(4) . ?
C13 C14 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C12 C11 1.423(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(4) . ?
C9 C10 1.395(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.478(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(4) . ?
C5 C6 1.381(4) . ?
C11 C16 1.397(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(4) . ?
C17 C18 1.209(4) . ?
C32 C31 1.213(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C18 C19 1.422(4) . ?
C19 C20 1.417(4) . ?
C19 C23 1.406(4) . ?
C20 C24 1.426(4) . ?
C20 C21 1.397(4) . ?
C24 C25 1.213(4) . ?
C25 C26 1.421(4) . ?
C26 C30 1.417(4) . ?
C26 C27 1.403(4) . ?
C30 C31 1.427(4) . ?
C30 C29 1.407(4) . ?
C44 C45 1.393(4) . ?
C44 C43 1.433(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9500 . ?
C48 C43 1.390(4) . ?
C43 C42 1.473(4) . ?
C42 C41 1.394(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.393(5) . ?
C39 H39 0.9500 . ?
C39 C33 1.388(4) . ?
C33 C34 1.490(4) . ?
C34 C38 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.374(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9500 . ?
O1 C49 1.218(4) . ?
N7 C50 1.445(5) . ?
N7 C51 1.446(5) . ?
N7 C49 1.338(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49 0.9500 . ?

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
N2 Pd1 Pd2 92.25(6) . . ?
N1 Pd1 Pd2 87.64(6) . . ?
N1 Pd1 N2 78.60(9) . . ?
N1 Pd1 C12 82.35(10) . . ?
C12 Pd1 Pd2 89.43(8) . . ?
C12 Pd1 N2 160.79(10) . . ?
C17 Pd1 Pd2 93.55(8) . . ?
C17 Pd1 N2 100.41(10) . . ?
C17 Pd1 N1 178.49(10) . . ?
C17 Pd1 C12 98.58(11) . . ?
N5 Pd2 Pd1 96.75(6) . . ?
N5 Pd2 N6 78.22(9) . . ?
N6 Pd2 Pd1 86.00(6) . . ?
C32 Pd2 Pd1 85.48(8) . . ?
C32 Pd2 N5 177.77(10) . . ?
C32 Pd2 N6 102.13(10) . . ?
C32 Pd2 C44 97.35(11) . . ?
C44 Pd2 Pd1 97.40(8) . . ?
C44 Pd2 N5 82.24(10) . . ?
C44 Pd2 N6 160.43(10) . . ?
C2 N2 Pd1 113.08(18) . . ?
C3 N2 Pd1 128.07(19) . . ?
C3 N2 C2 118.8(2) . . ?
C1 N1 Pd1 119.11(18) . . ?
C10 N1 Pd1 117.63(18) . . ?
C10 N1 C1 123.2(2) . . ?
C42 N5 Pd2 117.24(19) . . ?
C33 N5 Pd2 119.48(19) . . ?
C33 N5 C42 123.3(2) . . ?
C34 N6 Pd2 113.37(18) . . ?
C35 N6 Pd2 127.63(19) . . ?
C35 N6 C34 118.8(3) . . ?
C27 N4 C28 115.6(3) . . ?
C21 N3 C22 116.1(3) . . ?
N2 C2 C1 115.3(2) . . ?
N2 C2 C6 121.3(3) . . ?
C6 C2 C1 123.4(2) . . ?
N1 C1 C2 113.7(2) . . ?
N1 C1 C7 119.6(3) . . ?
C7 C1 C2 126.6(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C1 C7 H7 120.8 . . ?
C1 C7 C8 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C13 C12 Pd1 131.1(2) . . ?
C13 C12 C11 117.4(2) . . ?
C11 C12 Pd1 111.50(19) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.8 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
N1 C10 C9 119.2(2) . . ?
N1 C10 C11 111.7(2) . . ?
C9 C10 C11 129.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C12 C11 C10 116.7(2) . . ?
C16 C11 C12 121.2(3) . . ?
C16 C11 C10 122.1(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C18 C17 Pd1 172.4(2) . . ?
C31 C32 Pd2 176.3(2) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C2 C6 H6 120.6 . . ?
C5 C6 C2 118.9(3) . . ?
C5 C6 H6 120.6 . . ?
N2 C3 C4 123.0(3) . . ?
N2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C17 C18 C19 176.0(3) . . ?
C20 C19 C18 120.6(3) . . ?
C23 C19 C18 122.8(3) . . ?
C23 C19 C20 116.6(2) . . ?
C19 C20 C24 121.8(2) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C24 120.1(3) . . ?
C25 C24 C20 175.8(3) . . ?
C24 C25 C26 176.8(3) . . ?
C30 C26 C25 123.0(3) . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 C30 117.9(3) . . ?
C26 C30 C31 122.6(3) . . ?
C29 C30 C26 116.3(3) . . ?
C29 C30 C31 121.1(3) . . ?
C32 C31 C30 176.8(3) . . ?
C45 C44 Pd2 131.1(2) . . ?
C45 C44 C43 117.0(3) . . ?
C43 C44 Pd2 111.9(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C43 120.0(3) . . ?
C43 C48 H48 120.0 . . ?
C44 C43 C42 116.0(3) . . ?
C48 C43 C44 121.2(3) . . ?
C48 C43 C42 122.9(3) . . ?
N5 C42 C43 112.6(2) . . ?
N5 C42 C41 118.9(3) . . ?
C41 C42 C43 128.4(3) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.6 . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C40 C39 H39 121.0 . . ?
C33 C39 C40 118.1(3) . . ?
C33 C39 H39 121.0 . . ?
N5 C33 C39 120.0(3) . . ?
N5 C33 C34 113.7(2) . . ?
C39 C33 C34 126.3(3) . . ?
N6 C34 C33 115.1(2) . . ?
N6 C34 C38 121.6(3) . . ?
C38 C34 C33 123.3(3) . . ?
C34 C38 H38 120.5 . . ?
C34 C38 C37 118.9(3) . . ?
C37 C38 H38 120.5 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C35 118.6(3) . . ?
C35 C36 H36 120.7 . . ?
N6 C35 C36 122.5(3) . . ?
N6 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.8 . . ?
N4 C28 C29 124.1(3) . . ?
N4 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
N4 C27 C26 125.7(3) . . ?
N4 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
N3 C21 C20 124.9(3) . . ?
N3 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
N3 C22 H22 117.9 . . ?
N3 C22 C23 124.1(3) . . ?
C23 C22 H22 117.9 . . ?
C19 C23 H23 119.9 . . ?
C22 C23 C19 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C50 N7 C51 116.6(3) . . ?
C49 N7 C50 120.9(3) . . ?
C49 N7 C51 122.5(3) . . ?
N7 C50 H50A 109.5 . . ?
N7 C50 H50B 109.5 . . ?
N7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51B 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C49 N7 124.7(4) . . ?
O1 C49 H49 117.6 . . ?
N7 C49 H49 117.6 . . ?

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
Pd1 N2 C2 C1 -3.0(3) . . . . ?
Pd1 N2 C2 C6 176.7(2) . . . . ?
Pd1 N2 C3 C4 -177.0(2) . . . . ?
Pd1 N1 C1 C2 2.3(3) . . . . ?
Pd1 N1 C1 C7 -177.8(2) . . . . ?
Pd1 N1 C10 C9 176.7(2) . . . . ?
Pd1 N1 C10 C11 -2.8(3) . . . . ?
Pd1 C12 C11 C10 -0.2(3) . . . . ?
Pd1 C12 C11 C16 179.4(2) . . . . ?
Pd2 N5 C42 C43 0.6(3) . . . . ?
Pd2 N5 C42 C41 -179.6(2) . . . . ?
Pd2 N5 C33 C39 178.7(2) . . . . ?
Pd2 N5 C33 C34 -1.0(3) . . . . ?
Pd2 N6 C34 C33 -4.4(3) . . . . ?
Pd2 N6 C34 C38 174.4(2) . . . . ?
Pd2 N6 C35 C36 -173.8(2) . . . . ?
Pd2 C44 C45 C46 -178.7(2) . . . . ?
Pd2 C44 C43 C48 -179.9(2) . . . . ?
Pd2 C44 C43 C42 -0.3(3) . . . . ?
N2 C2 C1 N1 0.6(3) . . . . ?
N2 C2 C1 C7 -179.2(3) . . . . ?
N2 C2 C6 C5 1.5(4) . . . . ?
N1 C1 C7 C8 1.1(4) . . . . ?
N1 C10 C11 C12 1.9(3) . . . . ?
N1 C10 C11 C16 -177.7(2) . . . . ?
N5 C42 C41 C40 0.7(5) . . . . ?
N5 C33 C34 N6 3.6(3) . . . . ?
N5 C33 C34 C38 -175.1(3) . . . . ?
N6 C34 C38 C37 -0.4(4) . . . . ?
N3 C22 C23 C19 -1.2(5) . . . . ?
C2 N2 C3 C4 1.4(4) . . . . ?
C2 C1 C7 C8 -179.1(3) . . . . ?
C1 N1 C10 C9 -0.5(4) . . . . ?
C1 N1 C10 C11 -180.0(2) . . . . ?
C1 C2 C6 C5 -178.9(3) . . . . ?
C1 C7 C8 C9 -0.3(5) . . . . ?
C13 C12 C11 C10 -179.8(2) . . . . ?
C13 C12 C11 C16 -0.2(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
C9 C10 C11 C12 -177.5(3) . . . . ?
C9 C10 C11 C16 2.9(5) . . . . ?
C8 C9 C10 N1 1.2(4) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C10 N1 C1 C2 179.5(2) . . . . ?
C10 N1 C1 C7 -0.7(4) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C10 C11 C16 C15 179.3(3) . . . . ?
C5 C4 C3 N2 -0.4(4) . . . . ?
C11 C16 C15 C14 0.5(4) . . . . ?
C4 C5 C6 C2 -0.4(4) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C14 C13 C12 Pd1 -179.0(2) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C6 C2 C1 N1 -179.0(2) . . . . ?
C6 C2 C1 C7 1.1(5) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C3 N2 C2 C1 178.4(2) . . . . ?
C3 N2 C2 C6 -2.0(4) . . . . ?
C18 C19 C20 C24 5.5(4) . . . . ?
C18 C19 C20 C21 -176.2(3) . . . . ?
C18 C19 C23 C22 178.1(3) . . . . ?
C19 C20 C21 N3 -2.9(5) . . . . ?
C20 C19 C23 C22 -1.5(4) . . . . ?
C24 C20 C21 N3 175.4(3) . . . . ?
C25 C26 C30 C31 -0.8(4) . . . . ?
C25 C26 C30 C29 -179.5(3) . . . . ?
C25 C26 C27 N4 179.5(3) . . . . ?
C26 C30 C29 C28 0.3(4) . . . . ?
C30 C26 C27 N4 0.5(4) . . . . ?
C30 C29 C28 N4 0.1(5) . . . . ?
C31 C30 C29 C28 -178.4(3) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C44 C43 C42 N5 -0.2(4) . . . . ?
C44 C43 C42 C41 180.0(3) . . . . ?
C45 C44 C43 C48 1.3(4) . . . . ?
C45 C44 C43 C42 -179.1(3) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
C46 C47 C48 C43 0.2(5) . . . . ?
C47 C48 C43 C44 -1.4(5) . . . . ?
C47 C48 C43 C42 179.1(3) . . . . ?
C48 C43 C42 N5 179.4(3) . . . . ?
C48 C43 C42 C41 -0.4(5) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C43 C42 C41 C40 -179.6(3) . . . . ?
C42 N5 C33 C39 -0.6(4) . . . . ?
C42 N5 C33 C34 179.7(2) . . . . ?
C42 C41 C40 C39 -0.2(5) . . . . ?
C41 C40 C39 C33 -0.6(5) . . . . ?
C40 C39 C33 N5 1.0(5) . . . . ?
C40 C39 C33 C34 -179.3(3) . . . . ?
C39 C33 C34 N6 -176.0(3) . . . . ?
C39 C33 C34 C38 5.3(5) . . . . ?
C33 N5 C42 C43 179.9(3) . . . . ?
C33 N5 C42 C41 -0.3(4) . . . . ?
C33 C34 C38 C37 178.3(3) . . . . ?
C34 N6 C35 C36 0.4(4) . . . . ?
C34 C38 C37 C36 1.6(4) . . . . ?
C38 C37 C36 C35 -1.8(4) . . . . ?
C37 C36 C35 N6 0.8(4) . . . . ?
C35 N6 C34 C33 -179.3(2) . . . . ?
C35 N6 C34 C38 -0.6(4) . . . . ?
C28 N4 C27 C26 -0.1(4) . . . . ?
C27 N4 C28 C29 -0.2(5) . . . . ?
C27 C26 C30 C31 178.2(3) . . . . ?
C27 C26 C30 C29 -0.6(4) . . . . ?
C21 N3 C22 C23 1.9(5) . . . . ?
C22 N3 C21 C20 0.2(5) . . . . ?
C23 C19 C20 C24 -174.9(3) . . . . ?
C23 C19 C20 C21 3.4(4) . . . . ?
C50 N7 C49 O1 -3.8(5) . . . . ?
C51 N7 C49 O1 174.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy0581_0m
_database_code_depnum_ccdc_archive 'CCDC 1909861'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-13 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 N4 Pd2, C2 H6 O S'
_chemical_formula_sum            'C52 H36 N4 O Pd2 S'
_chemical_formula_weight         977.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.4577(12)
_cell_length_b                   16.1072(19)
_cell_length_c                   22.226(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4101.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0910 before and 0.0565 after correction. The Ratio of minimum to maximum transmission is 0.9037. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7196
_reflns_number_total             8394
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 2737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+2.8684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C4(H4), C6(H6), C40(H40), C35(H35), C13(H13),
 C32(H32), C50(H50), C39(H39), C46(H46), C5(H5), C3(H3), C33(H33), C43(H43),
 C31(H31), C44(H44), C41(H41), C29(H29), C49(H49), C48(H48), C45(H45), C47(H47),
  C42(H42), C16(H16), C14(H14), C30(H30), C34(H34), C15(H15)
3.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57815(4) 0.31338(3) 0.40677(2) 0.01216(10) Uani 1 1 d . . . . .
Pd2 Pd 0.39150(4) 0.40478(3) 0.32216(2) 0.01270(10) Uani 1 1 d . . . . .
N1 N 0.4685(4) 0.2180(3) 0.4106(2) 0.0113(10) Uani 1 1 d . . . . .
N2 N 0.6385(4) 0.2382(3) 0.33375(19) 0.0147(11) Uani 1 1 d . . . . .
N3 N 0.2659(4) 0.4148(3) 0.38368(18) 0.0134(10) Uani 1 1 d . . . . .
N4 N 0.4426(4) 0.5142(3) 0.36899(19) 0.0129(10) Uani 1 1 d . . . . .
C7 C 0.3980(5) 0.0910(3) 0.3710(2) 0.0166(12) Uani 1 1 d . . . . .
H7 H 0.401602 0.047331 0.342411 0.020 Uiso 1 1 calc R . . . .
C26 C 0.5127(5) 0.3965(4) 0.2592(2) 0.0162(13) Uani 1 1 d . . . . .
C17 C 0.6902(5) 0.4055(3) 0.4062(2) 0.0147(12) Uani 1 1 d . . . . .
C10 C 0.3887(5) 0.2187(3) 0.4548(2) 0.0142(12) Uani 1 1 d . . . . .
C8 C 0.3141(5) 0.0913(4) 0.4158(2) 0.0182(13) Uani 1 1 d . . . . .
H8 H 0.259279 0.047085 0.417680 0.022 Uiso 1 1 calc R . . . .
C12 C 0.4915(5) 0.3483(3) 0.4801(2) 0.0145(13) Uani 1 1 d . . . . .
C2 C 0.5731(5) 0.1687(3) 0.3257(2) 0.0127(11) Uani 1 1 d . . . . .
C36 C 0.1830(5) 0.3567(3) 0.3842(2) 0.0133(12) Uani 1 1 d . . . . .
C9 C 0.3083(5) 0.1544(4) 0.4577(3) 0.0188(14) Uani 1 1 d . . . . .
H9 H 0.249989 0.153796 0.488054 0.023 Uiso 1 1 calc R . . . .
C25 C 0.5916(5) 0.3928(3) 0.2231(2) 0.0155(12) Uani 1 1 d . . . . .
C4 C 0.7594(5) 0.1988(4) 0.2519(2) 0.0190(14) Uani 1 1 d . . . . .
H4 H 0.824571 0.210655 0.226913 0.023 Uiso 1 1 calc R . . . .
C38 C 0.2994(5) 0.3039(3) 0.2997(2) 0.0136(13) Uani 1 1 d . . . . .
C6 C 0.5988(5) 0.1126(3) 0.2799(2) 0.0170(13) Uani 1 1 d . . . . .
H6 H 0.551812 0.064637 0.273993 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4014(5) 0.2915(3) 0.4945(2) 0.0139(12) Uani 1 1 d . . . . .
C1 C 0.4766(5) 0.1564(3) 0.3692(2) 0.0154(13) Uani 1 1 d . . . . .
C27 C 0.2692(5) 0.4790(3) 0.4230(2) 0.0140(13) Uani 1 1 d . . . . .
C40 C 0.2467(5) 0.1755(4) 0.2501(2) 0.0210(14) Uani 1 1 d . . . . .
H40 H 0.262844 0.134797 0.220260 0.025 Uiso 1 1 calc R . . . .
C35 C 0.0960(5) 0.3596(3) 0.4275(2) 0.0187(13) Uani 1 1 d . . . . .
H35 H 0.036791 0.318360 0.428791 0.022 Uiso 1 1 calc R . . . .
C13 C 0.5081(5) 0.4164(3) 0.5176(2) 0.0129(12) Uani 1 1 d . . . . .
H13 H 0.567142 0.455829 0.508383 0.016 Uiso 1 1 calc R . . . .
C28 C 0.3680(5) 0.5361(3) 0.4136(2) 0.0129(12) Uani 1 1 d . . . . .
C32 C 0.3862(6) 0.6075(3) 0.4481(2) 0.0186(13) Uani 1 1 d . . . . .
H32 H 0.331521 0.623576 0.478013 0.022 Uiso 1 1 calc R . . . .
C19 C 0.8545(5) 0.5194(3) 0.3974(2) 0.0145(13) Uani 1 1 d . . . . .
C50 C 0.8895(5) 0.5711(3) 0.4443(2) 0.0196(14) Uani 1 1 d . . . . .
H50 H 0.849134 0.568718 0.481584 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3217(5) 0.2433(4) 0.2562(2) 0.0193(14) Uani 1 1 d . . . . .
H39 H 0.388029 0.248203 0.230815 0.023 Uiso 1 1 calc R . . . .
C46 C 0.8827(5) 0.3961(4) 0.1462(2) 0.0198(13) Uani 1 1 d . . . . .
H46 H 0.959890 0.415425 0.152971 0.024 Uiso 1 1 calc R . . . .
C24 C 0.6826(5) 0.3815(3) 0.1800(3) 0.0146(12) Uani 1 1 d . . . . .
C23 C 0.7992(5) 0.4083(3) 0.1905(2) 0.0145(12) Uani 1 1 d . . . . .
C5 C 0.6943(5) 0.1279(4) 0.2430(2) 0.0201(14) Uani 1 1 d . . . . .
H5 H 0.714451 0.089932 0.212033 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7283(5) 0.2525(3) 0.2981(2) 0.0155(13) Uani 1 1 d . . . . .
H3 H 0.773202 0.301398 0.304151 0.019 Uiso 1 1 calc R . . . .
C33 C 0.1831(5) 0.4849(4) 0.4667(2) 0.0199(14) Uani 1 1 d . . . . .
H33 H 0.182665 0.529637 0.494565 0.024 Uiso 1 1 calc R . . . .
C43 C 0.6591(5) 0.3411(3) 0.1249(2) 0.0180(14) Uani 1 1 d . . . . .
H43 H 0.582251 0.321664 0.117277 0.022 Uiso 1 1 calc R . . . .
C20 C 0.9121(5) 0.5265(3) 0.3410(2) 0.0160(13) Uani 1 1 d . . . . .
C31 C 0.4860(6) 0.6545(4) 0.4378(3) 0.0229(15) Uani 1 1 d . . . . .
H31 H 0.500844 0.702986 0.460879 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7435(5) 0.3291(3) 0.0822(2) 0.0208(14) Uani 1 1 d . . . . .
H44 H 0.724640 0.301947 0.045562 0.025 Uiso 1 1 calc R . . . .
C41 C 0.1500(5) 0.1662(4) 0.2862(3) 0.0240(15) Uani 1 1 d . . . . .
H41 H 0.100136 0.119524 0.281419 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5379(5) 0.5591(4) 0.3596(3) 0.0208(14) Uani 1 1 d . . . . .
H29 H 0.590659 0.542779 0.328826 0.025 Uiso 1 1 calc R . . . .
C49 C 0.9819(5) 0.6258(4) 0.4378(3) 0.0217(15) Uani 1 1 d . . . . .
H49 H 1.004547 0.660251 0.470469 0.026 Uiso 1 1 calc R . . . .
C48 C 1.0418(5) 0.6305(4) 0.3832(3) 0.0230(15) Uani 1 1 d . . . . .
H48 H 1.105623 0.667570 0.378736 0.028 Uiso 1 1 calc R . . . .
C45 C 0.8571(5) 0.3568(4) 0.0925(3) 0.0236(14) Uani 1 1 d . . . . .
H45 H 0.916063 0.348697 0.063039 0.028 Uiso 1 1 calc R . . . .
C47 C 1.0075(5) 0.5807(3) 0.3356(3) 0.0197(14) Uani 1 1 d . . . . .
H47 H 1.049215 0.583168 0.298756 0.024 Uiso 1 1 calc R . . . .
C42 C 0.1260(5) 0.2257(3) 0.3298(3) 0.0193(13) Uani 1 1 d . . . . .
H42 H 0.059152 0.220132 0.354786 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8725(5) 0.4802(3) 0.2895(2) 0.0146(13) Uani 1 1 d . . . . .
C18 C 0.7642(5) 0.4591(3) 0.4042(2) 0.0145(12) Uani 1 1 d . . . . .
C37 C 0.2006(5) 0.2936(3) 0.3368(2) 0.0149(13) Uani 1 1 d . . . . .
C16 C 0.3330(5) 0.3036(4) 0.5456(2) 0.0169(13) Uani 1 1 d . . . . .
H16 H 0.273113 0.265006 0.555132 0.020 Uiso 1 1 calc R . . . .
C14 C 0.4387(5) 0.4274(3) 0.5684(2) 0.0177(14) Uani 1 1 d . . . . .
H14 H 0.451427 0.474024 0.593757 0.021 Uiso 1 1 calc R . . . .
C30 C 0.5629(5) 0.6300(3) 0.3938(2) 0.0211(14) Uani 1 1 d . . . . .
H30 H 0.632287 0.660714 0.386710 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8332(5) 0.4476(3) 0.2456(2) 0.0135(13) Uani 1 1 d . U . . .
C34 C 0.0974(5) 0.4238(3) 0.4689(2) 0.0212(14) Uani 1 1 d . . . . .
H34 H 0.038943 0.426261 0.499173 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3515(5) 0.3711(4) 0.5825(3) 0.0211(15) Uani 1 1 d . . . . .
H15 H 0.304698 0.379060 0.617293 0.025 Uiso 1 1 calc R . . . .
S1 S 0.32076(13) 0.33127(9) 0.11161(7) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.3246(4) 0.3290(3) 0.04424(17) 0.0305(11) Uani 1 1 d . . . . .
C51 C 0.3301(7) 0.4369(4) 0.1337(3) 0.046(2) Uani 1 1 d . . . . .
H51A H 0.406789 0.459036 0.122568 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.319906 0.441049 0.177417 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.268922 0.468862 0.113484 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.1722(6) 0.3159(5) 0.1306(3) 0.0404(19) Uani 1 1 d . . . . .
H52A H 0.123097 0.351268 0.105142 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.159930 0.330409 0.172931 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.151373 0.257575 0.124157 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 3.2059(6) . ?
Pd1 N1 1.987(4) . ?
Pd1 N2 2.140(4) . ?
Pd1 C17 1.962(6) . ?
Pd1 C12 1.990(5) . ?
Pd2 N3 1.992(4) . ?
Pd2 N4 2.129(4) . ?
Pd2 C26 1.975(6) . ?
Pd2 C38 2.001(6) . ?
N1 C10 1.343(7) . ?
N1 C1 1.355(7) . ?
N2 C2 1.358(6) . ?
N2 C3 1.320(7) . ?
N3 C36 1.334(7) . ?
N3 C27 1.354(7) . ?
N4 C28 1.355(7) . ?
N4 C29 1.326(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
C7 C1 1.387(8) . ?
C26 C25 1.211(7) . ?
C17 C18 1.211(7) . ?
C10 C9 1.389(8) . ?
C10 C11 1.474(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(8) . ?
C12 C11 1.416(8) . ?
C12 C13 1.390(7) . ?
C2 C6 1.393(7) . ?
C2 C1 1.481(7) . ?
C36 C35 1.386(8) . ?
C36 C37 1.478(7) . ?
C9 H9 0.9500 . ?
C25 C24 1.427(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(8) . ?
C4 C3 1.389(8) . ?
C38 C39 1.397(8) . ?
C38 C37 1.410(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(8) . ?
C11 C16 1.394(7) . ?
C27 C28 1.473(8) . ?
C27 C33 1.389(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(8) . ?
C40 C41 1.377(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(7) . ?
C28 C32 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(8) . ?
C19 C50 1.393(7) . ?
C19 C20 1.421(7) . ?
C19 C18 1.428(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.386(8) . ?
C39 H39 0.9500 . ?
C46 H46 0.9500 . ?
C46 C23 1.386(7) . ?
C46 C45 1.383(8) . ?
C24 C23 1.424(7) . ?
C24 C43 1.412(7) . ?
C23 C22 1.433(7) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.390(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(8) . ?
C20 C47 1.402(8) . ?
C20 C21 1.439(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.395(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(8) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C42 C37 1.397(8) . ?
C21 C22 1.197(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(8) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
S1 O1 1.498(4) . ?
S1 C51 1.774(7) . ?
S1 C52 1.771(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 Pd2 87.60(12) . . ?
N1 Pd1 N2 78.38(17) . . ?
N1 Pd1 C12 82.5(2) . . ?
N2 Pd1 Pd2 91.75(12) . . ?
C17 Pd1 Pd2 94.89(15) . . ?
C17 Pd1 N1 177.4(2) . . ?
C17 Pd1 N2 102.3(2) . . ?
C17 Pd1 C12 96.7(2) . . ?
C12 Pd1 Pd2 91.02(15) . . ?
C12 Pd1 N2 160.5(2) . . ?
N3 Pd2 Pd1 96.69(12) . . ?
N3 Pd2 N4 78.21(18) . . ?
N3 Pd2 C38 81.8(2) . . ?
N4 Pd2 Pd1 84.82(11) . . ?
C26 Pd2 Pd1 85.14(16) . . ?
C26 Pd2 N3 178.2(2) . . ?
C26 Pd2 N4 102.1(2) . . ?
C26 Pd2 C38 98.0(2) . . ?
C38 Pd2 Pd1 97.18(15) . . ?
C38 Pd2 N4 159.96(19) . . ?
C10 N1 Pd1 117.0(4) . . ?
C10 N1 C1 123.4(5) . . ?
C1 N1 Pd1 119.6(4) . . ?
C2 N2 Pd1 112.8(3) . . ?
C3 N2 Pd1 127.5(4) . . ?
C3 N2 C2 119.7(5) . . ?
C36 N3 Pd2 117.6(4) . . ?
C36 N3 C27 123.4(5) . . ?
C27 N3 Pd2 119.0(4) . . ?
C28 N4 Pd2 113.6(4) . . ?
C29 N4 Pd2 127.0(4) . . ?
C29 N4 C28 119.5(5) . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C1 118.1(5) . . ?
C1 C7 H7 120.9 . . ?
C25 C26 Pd2 176.2(5) . . ?
C18 C17 Pd1 175.9(5) . . ?
N1 C10 C9 118.6(5) . . ?
N1 C10 C11 112.2(5) . . ?
C9 C10 C11 129.2(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C11 C12 Pd1 111.5(4) . . ?
C13 C12 Pd1 130.2(4) . . ?
C13 C12 C11 118.3(5) . . ?
N2 C2 C6 121.0(5) . . ?
N2 C2 C1 115.8(4) . . ?
C6 C2 C1 123.2(5) . . ?
N3 C36 C35 119.6(5) . . ?
N3 C36 C37 112.3(5) . . ?
C35 C36 C37 128.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C26 C25 C24 175.3(6) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C39 C38 Pd2 130.1(4) . . ?
C39 C38 C37 118.0(5) . . ?
C37 C38 Pd2 111.9(4) . . ?
C2 C6 H6 120.6 . . ?
C5 C6 C2 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C12 C11 C10 116.8(5) . . ?
C16 C11 C10 122.9(5) . . ?
C16 C11 C12 120.2(5) . . ?
N1 C1 C7 119.4(5) . . ?
N1 C1 C2 113.4(5) . . ?
C7 C1 C2 127.3(5) . . ?
N3 C27 C28 114.0(5) . . ?
N3 C27 C33 118.9(5) . . ?
C33 C27 C28 127.1(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C41 C40 C39 121.5(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 C36 118.6(6) . . ?
C34 C35 H35 120.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
N4 C28 C27 115.2(5) . . ?
N4 C28 C32 121.4(5) . . ?
C32 C28 C27 123.4(5) . . ?
C28 C32 H32 120.6 . . ?
C31 C32 C28 118.7(6) . . ?
C31 C32 H32 120.6 . . ?
C50 C19 C20 118.5(5) . . ?
C50 C19 C18 122.4(5) . . ?
C20 C19 C18 119.1(5) . . ?
C19 C50 H50 119.3 . . ?
C49 C50 C19 121.5(5) . . ?
C49 C50 H50 119.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C23 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C23 122.1(6) . . ?
C23 C24 C25 122.5(5) . . ?
C43 C24 C25 120.1(5) . . ?
C43 C24 C23 117.4(5) . . ?
C46 C23 C24 119.2(5) . . ?
C46 C23 C22 118.8(5) . . ?
C24 C23 C22 121.9(5) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C3 C4 122.3(5) . . ?
N2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C27 C33 H33 120.7 . . ?
C27 C33 C34 118.6(5) . . ?
C34 C33 H33 120.7 . . ?
C24 C43 H43 118.9 . . ?
C44 C43 C24 122.1(6) . . ?
C44 C43 H43 118.9 . . ?
C19 C20 C21 120.8(5) . . ?
C47 C20 C19 119.1(5) . . ?
C47 C20 C21 120.0(5) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.2(6) . . ?
C30 C31 H31 120.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(6) . . ?
C42 C41 H41 120.3 . . ?
N4 C29 H29 119.1 . . ?
N4 C29 C30 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C46 C45 C44 119.0(6) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C20 C47 H47 119.5 . . ?
C48 C47 C20 121.1(5) . . ?
C48 C47 H47 119.5 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C37 119.7(5) . . ?
C37 C42 H42 120.1 . . ?
C22 C21 C20 174.1(6) . . ?
C17 C18 C19 175.4(6) . . ?
C38 C37 C36 116.5(5) . . ?
C42 C37 C36 122.2(5) . . ?
C42 C37 C38 121.2(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C31 C30 C29 119.3(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C21 C22 C23 173.6(6) . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O1 S1 C51 107.4(3) . . ?
O1 S1 C52 105.2(3) . . ?
C52 S1 C51 97.2(4) . . ?
S1 C51 H51A 109.5 . . ?
S1 C51 H51B 109.5 . . ?
S1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S1 C52 H52A 109.5 . . ?
S1 C52 H52B 109.5 . . ?
S1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Pd1 N1 C10 C9 178.0(4) . . . . ?
Pd1 N1 C10 C11 -2.1(6) . . . . ?
Pd1 N1 C1 C7 -178.3(4) . . . . ?
Pd1 N1 C1 C2 1.5(6) . . . . ?
Pd1 N2 C2 C6 179.5(4) . . . . ?
Pd1 N2 C2 C1 -1.9(5) . . . . ?
Pd1 N2 C3 C4 179.9(4) . . . . ?
Pd1 C12 C11 C10 0.6(6) . . . . ?
Pd1 C12 C11 C16 177.9(4) . . . . ?
Pd1 C12 C13 C14 -177.7(4) . . . . ?
Pd2 N3 C36 C35 177.8(4) . . . . ?
Pd2 N3 C36 C37 -0.4(6) . . . . ?
Pd2 N3 C27 C28 1.4(6) . . . . ?
Pd2 N3 C27 C33 -178.6(4) . . . . ?
Pd2 N4 C28 C27 2.5(5) . . . . ?
Pd2 N4 C28 C32 -178.4(4) . . . . ?
Pd2 N4 C29 C30 -179.5(4) . . . . ?
Pd2 C38 C39 C40 177.2(4) . . . . ?
Pd2 C38 C37 C36 -0.2(6) . . . . ?
Pd2 C38 C37 C42 -178.2(4) . . . . ?
N1 C10 C9 C8 1.1(8) . . . . ?
N1 C10 C11 C12 0.9(7) . . . . ?
N1 C10 C11 C16 -176.3(5) . . . . ?
N2 C2 C6 C5 1.3(8) . . . . ?
N2 C2 C1 N1 0.4(7) . . . . ?
N2 C2 C1 C7 -179.8(5) . . . . ?
N3 C36 C35 C34 0.6(8) . . . . ?
N3 C36 C37 C38 0.4(7) . . . . ?
N3 C36 C37 C42 178.4(5) . . . . ?
N3 C27 C28 N4 -2.6(7) . . . . ?
N3 C27 C28 C32 178.3(5) . . . . ?
N3 C27 C33 C34 0.8(8) . . . . ?
N4 C28 C32 C31 -2.8(8) . . . . ?
N4 C29 C30 C31 -1.0(8) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C10 N1 C1 C7 1.3(8) . . . . ?
C10 N1 C1 C2 -178.8(5) . . . . ?
C10 C11 C16 C15 177.5(5) . . . . ?
C8 C7 C1 N1 -0.4(8) . . . . ?
C8 C7 C1 C2 179.8(5) . . . . ?
C12 C11 C16 C15 0.4(8) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C2 N2 C3 C4 -0.1(8) . . . . ?
C2 C6 C5 C4 -1.3(8) . . . . ?
C36 N3 C27 C28 -179.4(5) . . . . ?
C36 N3 C27 C33 0.7(8) . . . . ?
C36 C35 C34 C33 0.8(9) . . . . ?
C9 C10 C11 C12 -179.1(5) . . . . ?
C9 C10 C11 C16 3.6(9) . . . . ?
C25 C24 C23 C46 -179.2(5) . . . . ?
C25 C24 C23 C22 0.7(8) . . . . ?
C25 C24 C43 C44 179.8(5) . . . . ?
C6 C2 C1 N1 179.0(5) . . . . ?
C6 C2 C1 C7 -1.2(9) . . . . ?
C11 C10 C9 C8 -178.9(5) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C11 C16 C15 C14 0.1(8) . . . . ?
C1 N1 C10 C9 -1.7(8) . . . . ?
C1 N1 C10 C11 178.3(5) . . . . ?
C1 C7 C8 C9 -0.2(8) . . . . ?
C1 C2 C6 C5 -177.2(5) . . . . ?
C27 N3 C36 C35 -1.4(8) . . . . ?
C27 N3 C36 C37 -179.6(5) . . . . ?
C27 C28 C32 C31 176.2(5) . . . . ?
C27 C33 C34 C35 -1.5(9) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C35 C36 C37 C38 -177.7(5) . . . . ?
C35 C36 C37 C42 0.3(9) . . . . ?
C13 C12 C11 C10 -178.3(5) . . . . ?
C13 C12 C11 C16 -1.0(8) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C28 N4 C29 C30 -1.2(8) . . . . ?
C28 C27 C33 C34 -179.1(5) . . . . ?
C28 C32 C31 C30 0.6(8) . . . . ?
C32 C31 C30 C29 1.2(8) . . . . ?
C19 C50 C49 C48 0.4(9) . . . . ?
C19 C20 C47 C48 -3.8(8) . . . . ?
C50 C19 C20 C47 4.7(8) . . . . ?
C50 C19 C20 C21 -174.2(5) . . . . ?
C50 C49 C48 C47 0.6(9) . . . . ?
C39 C38 C37 C36 177.1(5) . . . . ?
C39 C38 C37 C42 -1.0(8) . . . . ?
C39 C40 C41 C42 0.2(9) . . . . ?
C24 C43 C44 C45 0.3(9) . . . . ?
C23 C46 C45 C44 0.7(9) . . . . ?
C23 C24 C43 C44 -1.3(8) . . . . ?
C5 C4 C3 N2 0.0(9) . . . . ?
C3 N2 C2 C6 -0.6(8) . . . . ?
C3 N2 C2 C1 178.0(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C33 C27 C28 N4 177.4(5) . . . . ?
C33 C27 C28 C32 -1.7(9) . . . . ?
C43 C24 C23 C46 1.9(8) . . . . ?
C43 C24 C23 C22 -178.1(5) . . . . ?
C43 C44 C45 C46 0.1(9) . . . . ?
C20 C19 C50 C49 -3.0(8) . . . . ?
C41 C40 C39 C38 -0.2(9) . . . . ?
C41 C42 C37 C36 -176.9(5) . . . . ?
C41 C42 C37 C38 1.0(8) . . . . ?
C29 N4 C28 C27 -176.0(5) . . . . ?
C29 N4 C28 C32 3.1(8) . . . . ?
C49 C48 C47 C20 1.1(9) . . . . ?
C45 C46 C23 C24 -1.7(8) . . . . ?
C45 C46 C23 C22 178.4(5) . . . . ?
C21 C20 C47 C48 175.1(5) . . . . ?
C18 C19 C50 C49 176.2(5) . . . . ?
C18 C19 C20 C47 -174.6(5) . . . . ?
C18 C19 C20 C21 6.5(8) . . . . ?
C37 C36 C35 C34 178.5(5) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy0587_0m
_database_code_depnum_ccdc_archive 'CCDC 1909863'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;South University of Science and Technology of China
China
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H62 N4 Pd2'
_chemical_formula_sum            'C66 H62 N4 Pd2'
_chemical_formula_weight         1123.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9357(9)
_cell_length_b                   15.1568(9)
_cell_length_c                   15.5763(9)
_cell_angle_alpha                118.321(2)
_cell_angle_beta                 102.924(2)
_cell_angle_gamma                105.600(2)
_cell_volume                     2721.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.0644
_exptl_absorpt_correction_T_min  0.0236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1698 before and 0.1062 after correction. The Ratio of minimum to maximum transmission is 0.3665. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9240
_reflns_number_total             12632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C13(H13), C15(H15),
 C16(H16), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37),
  C38(H38), C43(H43), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51),
 C58(H58), C64(H64), C65(H65)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.12521(3) 0.68967(3) 0.70378(3) 0.01863(11) Uani 1 1 d . . . . .
Pd2 Pd 0.37643(3) 0.77896(3) 0.84130(3) 0.01950(11) Uani 1 1 d . . . . .
N1 N 0.1363(3) 0.6399(3) 0.5650(3) 0.0185(8) Uani 1 1 d . . . . .
N2 N 0.1227(3) 0.5313(3) 0.6538(3) 0.0193(8) Uani 1 1 d . . . . .
C66 C 0.1952(4) 0.6005(4) 1.0011(4) 0.0242(10) Uani 1 1 d . . . . .
N4 N 0.3965(3) 0.8787(3) 0.7920(3) 0.0186(8) Uani 1 1 d . . . . .
N5 N 0.3676(3) 0.9189(3) 0.9625(3) 0.0201(8) Uani 1 1 d . . . . .
C1 C 0.1473(3) 0.7099(4) 0.5356(4) 0.0201(9) Uani 1 1 d . . . . .
C2 C 0.1518(3) 0.8175(4) 0.6162(4) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.1718(4) 0.9074(4) 0.6078(4) 0.0254(10) Uani 1 1 d . . . . .
H3 H 0.181343 0.900676 0.547017 0.030 Uiso 1 1 calc R . . . .
C4 C 0.1780(4) 1.0073(4) 0.6880(4) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.192112 1.069036 0.682679 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1631(4) 1.0152(4) 0.7757(4) 0.0263(11) Uani 1 1 d . . . . .
H5 H 0.165945 1.082618 0.830051 0.032 Uiso 1 1 calc R . . . .
C6 C 0.1441(3) 0.9259(4) 0.7851(4) 0.0252(10) Uani 1 1 d . . . . .
H6 H 0.134842 0.934025 0.846394 0.030 Uiso 1 1 calc R . . . .
C7 C 0.1381(3) 0.8239(4) 0.7063(4) 0.0203(9) Uani 1 1 d . . . . .
C8 C 0.1555(3) 0.6778(4) 0.4383(4) 0.0210(9) Uani 1 1 d . . . . .
H8 H 0.162969 0.727145 0.416370 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1527(3) 0.5728(4) 0.3731(3) 0.0197(9) Uani 1 1 d . . . . .
C10 C 0.1388(3) 0.5021(4) 0.4071(4) 0.0200(9) Uani 1 1 d . . . . .
H10 H 0.133973 0.429555 0.363809 0.024 Uiso 1 1 calc R . . . .
C11 C 0.1320(3) 0.5380(4) 0.5042(4) 0.0195(9) Uani 1 1 d . . . . .
C12 C 0.1256(3) 0.4764(4) 0.5559(4) 0.0220(10) Uani 1 1 d . . . . .
C13 C 0.1312(3) 0.3751(4) 0.5131(4) 0.0199(9) Uani 1 1 d . . . . .
H13 H 0.129550 0.336845 0.443208 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1391(3) 0.3294(4) 0.5719(4) 0.0228(10) Uani 1 1 d . . . . .
C15 C 0.1363(3) 0.3865(4) 0.6717(4) 0.0245(10) Uani 1 1 d . . . . .
H15 H 0.140113 0.357392 0.713902 0.029 Uiso 1 1 calc R . . . .
C16 C 0.1281(4) 0.4859(4) 0.7094(4) 0.0238(10) Uani 1 1 d . . . . .
H16 H 0.126204 0.523510 0.777652 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1582(4) 0.2251(4) 0.5340(4) 0.0267(11) Uani 1 1 d . . . . .
C18 C 0.0877(4) 0.1441(5) 0.5495(5) 0.0458(15) Uani 1 1 d . . . . .
H18A H 0.016319 0.124410 0.510804 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.103660 0.179835 0.626019 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.098345 0.076456 0.521714 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.1377(5) 0.1634(5) 0.4159(4) 0.0484(17) Uani 1 1 d . . . . .
H19A H 0.068615 0.147018 0.373862 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.143591 0.093528 0.392445 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.187587 0.209866 0.405424 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.2686(4) 0.2607(4) 0.6010(4) 0.0363(13) Uani 1 1 d . . . . .
H20A H 0.280486 0.194491 0.581071 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.281916 0.302502 0.677086 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.314336 0.307981 0.587876 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.1636(4) 0.5404(4) 0.2679(4) 0.0222(10) Uani 1 1 d . . . . .
C22 C 0.1728(4) 0.4297(4) 0.2162(4) 0.0272(11) Uani 1 1 d . . . . .
H22A H 0.228467 0.434823 0.268293 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.187165 0.414879 0.153531 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.108533 0.368977 0.193805 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.2599(4) 0.6312(4) 0.2892(4) 0.0311(11) Uani 1 1 d . . . . .
H23A H 0.256072 0.702700 0.323392 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.264634 0.611467 0.221162 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.320416 0.637384 0.336505 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.0688(4) 0.5269(4) 0.1903(4) 0.0241(10) Uani 1 1 d . . . . .
H24A H 0.008958 0.462239 0.169198 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.078864 0.515784 0.126427 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.058106 0.594077 0.225529 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.1091(4) 0.7392(4) 0.8382(4) 0.0224(10) Uani 1 1 d . . . . .
C26 C 0.0994(4) 0.7632(4) 0.9209(4) 0.0226(10) Uani 1 1 d . . . . .
C27 C 0.0900(3) 0.7928(4) 1.0195(3) 0.0201(9) Uani 1 1 d . . . . .
C28 C 0.1215(4) 0.7475(4) 1.0755(4) 0.0226(10) Uani 1 1 d . . . . .
C29 C 0.1118(4) 0.7791(4) 1.1718(4) 0.0292(11) Uani 1 1 d . . . . .
H29 H 0.133002 0.748873 1.209387 0.035 Uiso 1 1 calc R . . . .
C30 C 0.0714(4) 0.8541(4) 1.2129(4) 0.0310(11) Uani 1 1 d . . . . .
H30 H 0.065037 0.875008 1.278345 0.037 Uiso 1 1 calc R . . . .
C31 C 0.0404(4) 0.8984(4) 1.1590(4) 0.0300(11) Uani 1 1 d . . . . .
H31 H 0.012568 0.949792 1.187185 0.036 Uiso 1 1 calc R . . . .
C32 C 0.0499(4) 0.8680(4) 1.0640(4) 0.0259(10) Uani 1 1 d . . . . .
H32 H 0.028468 0.899347 1.027820 0.031 Uiso 1 1 calc R . . . .
C33 C 0.1631(4) 0.6684(4) 1.0345(4) 0.0255(10) Uani 1 1 d . . . . .
C34 C 0.2336(4) 0.5185(4) 0.9676(3) 0.0243(10) Uani 1 1 d . . . . .
C35 C 0.1899(4) 0.4234(4) 0.9660(4) 0.0297(11) Uani 1 1 d . . . . .
H35 H 0.132846 0.412579 0.983653 0.036 Uiso 1 1 calc R . . . .
C36 C 0.2279(5) 0.3449(4) 0.9394(4) 0.0365(13) Uani 1 1 d . . . . .
H36 H 0.197206 0.280660 0.938461 0.044 Uiso 1 1 calc R . . . .
C37 C 0.3118(4) 0.3614(4) 0.9140(4) 0.0363(13) Uani 1 1 d . . . . .
H37 H 0.339805 0.309106 0.897868 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3545(4) 0.4522(4) 0.9118(4) 0.0293(11) Uani 1 1 d . . . . .
H38 H 0.411885 0.461872 0.894402 0.035 Uiso 1 1 calc R . . . .
C39 C 0.3151(4) 0.5306(4) 0.9348(4) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.3507(4) 0.6185(4) 0.9194(4) 0.0249(10) Uani 1 1 d . . . . .
C41 C 0.3643(4) 0.6807(4) 0.8908(4) 0.0242(10) Uani 1 1 d . . . . .
C42 C 0.4050(3) 0.9823(4) 0.8539(4) 0.0209(10) Uani 1 1 d . . . . .
C43 C 0.4323(4) 1.0574(4) 0.8268(4) 0.0223(10) Uani 1 1 d . . . . .
H43 H 0.438384 1.130484 0.870722 0.027 Uiso 1 1 calc R . . . .
C44 C 0.4509(3) 1.0256(4) 0.7348(4) 0.0226(10) Uani 1 1 d . . . . .
C45 C 0.4404(4) 0.9172(4) 0.6727(4) 0.0239(10) Uani 1 1 d . . . . .
H45 H 0.451524 0.892999 0.609258 0.029 Uiso 1 1 calc R . . . .
C46 C 0.4139(3) 0.8442(4) 0.7025(3) 0.0203(9) Uani 1 1 d . . . . .
C47 C 0.4039(3) 0.7293(4) 0.6504(4) 0.0212(10) Uani 1 1 d . . . . .
C48 C 0.4130(4) 0.6727(4) 0.5538(4) 0.0253(10) Uani 1 1 d . . . . .
H48 H 0.424727 0.707603 0.517708 0.030 Uiso 1 1 calc R . . . .
C49 C 0.4050(4) 0.5661(4) 0.5106(4) 0.0281(11) Uani 1 1 d . . . . .
H49 H 0.412118 0.528122 0.445348 0.034 Uiso 1 1 calc R . . . .
C50 C 0.3866(4) 0.5146(4) 0.5621(4) 0.0278(11) Uani 1 1 d . . . . .
H50 H 0.379541 0.440604 0.531087 0.033 Uiso 1 1 calc R . . . .
C51 C 0.3782(4) 0.5700(4) 0.6591(4) 0.0267(11) Uani 1 1 d . . . . .
H51 H 0.366829 0.533892 0.694143 0.032 Uiso 1 1 calc R . . . .
C52 C 0.3865(3) 0.6789(4) 0.7058(4) 0.0223(10) Uani 1 1 d . . . . .
C53 C 0.4873(4) 1.1062(4) 0.7033(4) 0.0288(11) Uani 1 1 d . . . . .
C54 C 0.5959(4) 1.1240(5) 0.7120(5) 0.0426(14) Uani 1 1 d . . . . .
H54A H 0.595520 1.052096 0.665215 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.641308 1.157934 0.786318 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.620268 1.173401 0.690123 0.064 Uiso 1 1 calc GR . . . .
C55 C 0.4889(5) 1.2189(4) 0.7764(4) 0.0405(14) Uani 1 1 d . . . . .
H55A H 0.513696 1.268063 0.754417 0.061 Uiso 1 1 calc GR . . . .
H55B H 0.534418 1.252636 0.850645 0.061 Uiso 1 1 calc GR . . . .
H55C H 0.419748 1.208298 0.771140 0.061 Uiso 1 1 calc GR . . . .
C56 C 0.4158(4) 1.0548(4) 0.5876(4) 0.0337(12) Uani 1 1 d . . . . .
H56A H 0.416377 0.983952 0.539376 0.051 Uiso 1 1 calc GR . . . .
H56B H 0.439112 1.106028 0.567263 0.051 Uiso 1 1 calc GR . . . .
H56C H 0.346208 1.041703 0.582167 0.051 Uiso 1 1 calc GR . . . .
C57 C 0.3802(3) 1.0012(4) 0.9466(3) 0.0200(9) Uani 1 1 d . . . . .
C58 C 0.3662(3) 1.0942(4) 1.0090(4) 0.0213(10) Uani 1 1 d . . . . .
H58 H 0.378398 1.151504 0.997236 0.026 Uiso 1 1 calc R . . . .
C59 C 0.3339(3) 1.1032(4) 1.0892(3) 0.0224(10) Uani 1 1 d . . . . .
C60 C 0.3025(4) 1.1974(4) 1.1483(4) 0.0242(10) Uani 1 1 d . . . . .
C61 C 0.1882(4) 1.1509(4) 1.0862(4) 0.0332(12) Uani 1 1 d . . . . .
H61A H 0.152119 1.084996 1.084026 0.050 Uiso 1 1 calc GR . . . .
H61B H 0.173972 1.130241 1.013014 0.050 Uiso 1 1 calc GR . . . .
H61C H 0.164993 1.207675 1.121662 0.050 Uiso 1 1 calc GR . . . .
C62 C 0.3591(4) 1.2997(4) 1.1500(4) 0.0348(13) Uani 1 1 d . . . . .
H62A H 0.336783 1.280467 1.076677 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.432803 1.323140 1.180484 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.343647 1.360772 1.193761 0.052 Uiso 1 1 calc GR . . . .
C63 C 0.3259(5) 1.2335(5) 1.2634(4) 0.0395(14) Uani 1 1 d . . . . .
H63A H 0.305324 1.292898 1.298490 0.059 Uiso 1 1 calc GR . . . .
H63B H 0.399280 1.261009 1.302325 0.059 Uiso 1 1 calc GR . . . .
H63C H 0.288024 1.169726 1.263488 0.059 Uiso 1 1 calc GR . . . .
C64 C 0.3227(3) 1.0191(4) 1.1050(4) 0.0242(10) Uani 1 1 d . . . . .
H64 H 0.302424 1.022555 1.159699 0.029 Uiso 1 1 calc R . . . .
C65 C 0.3406(3) 0.9302(4) 1.0423(4) 0.0239(10) Uani 1 1 d . . . . .
H65 H 0.333573 0.874710 1.056300 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.988(4) . ?
Pd1 N2 2.130(4) . ?
Pd1 C7 1.971(5) . ?
Pd1 C25 1.958(5) . ?
Pd2 N4 1.981(4) . ?
Pd2 N5 2.131(4) . ?
Pd2 C41 1.962(5) . ?
Pd2 C52 2.001(5) . ?
N1 C1 1.327(6) . ?
N1 C11 1.348(6) . ?
N2 C12 1.365(6) . ?
N2 C16 1.339(6) . ?
C66 C33 1.195(6) . ?
C66 C34 1.432(6) . ?
N4 C42 1.348(5) . ?
N4 C46 1.351(6) . ?
N5 C57 1.357(6) . ?
N5 C65 1.341(6) . ?
C1 C2 1.483(6) . ?
C1 C8 1.402(6) . ?
C2 C3 1.391(7) . ?
C2 C7 1.425(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(6) . ?
C9 C10 1.393(6) . ?
C9 C21 1.534(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 C12 1.493(6) . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 C15 1.393(7) . ?
C14 C17 1.537(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.542(7) . ?
C17 C19 1.520(7) . ?
C17 C20 1.522(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.541(6) . ?
C21 C23 1.537(6) . ?
C21 C24 1.533(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.217(6) . ?
C26 C27 1.434(6) . ?
C27 C28 1.418(6) . ?
C27 C32 1.393(6) . ?
C28 C29 1.398(6) . ?
C28 C33 1.443(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(7) . ?
C32 H32 0.9500 . ?
C34 C35 1.398(7) . ?
C34 C39 1.423(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(6) . ?
C39 C40 1.447(7) . ?
C40 C41 1.211(7) . ?
C42 C43 1.386(6) . ?
C42 C57 1.485(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(6) . ?
C44 C45 1.394(6) . ?
C44 C53 1.536(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(6) . ?
C46 C47 1.478(6) . ?
C47 C48 1.396(6) . ?
C47 C52 1.418(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.407(6) . ?
C53 C54 1.534(7) . ?
C53 C55 1.529(7) . ?
C53 C56 1.535(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(6) . ?
C59 C60 1.553(6) . ?
C59 C64 1.384(7) . ?
C60 C61 1.520(7) . ?
C60 C62 1.539(7) . ?
C60 C63 1.524(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.379(6) . ?
C65 H65 0.9500 . ?

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
N1 Pd1 N2 78.31(14) . . ?
C7 Pd1 N1 81.91(17) . . ?
C7 Pd1 N2 160.05(17) . . ?
C25 Pd1 N1 177.62(17) . . ?
C25 Pd1 N2 102.93(16) . . ?
C25 Pd1 C7 96.93(18) . . ?
N4 Pd2 N5 78.12(15) . . ?
N4 Pd2 C52 81.80(17) . . ?
C41 Pd2 N4 176.72(17) . . ?
C41 Pd2 N5 103.46(17) . . ?
C41 Pd2 C52 96.70(19) . . ?
C52 Pd2 N5 159.81(17) . . ?
C1 N1 Pd1 117.6(3) . . ?
C1 N1 C11 122.4(4) . . ?
C11 N1 Pd1 120.0(3) . . ?
C12 N2 Pd1 113.3(3) . . ?
C16 N2 Pd1 128.4(3) . . ?
C16 N2 C12 118.0(4) . . ?
C33 C66 C34 175.7(5) . . ?
C42 N4 Pd2 119.9(3) . . ?
C42 N4 C46 121.9(4) . . ?
C46 N4 Pd2 117.7(3) . . ?
C57 N5 Pd2 113.1(3) . . ?
C65 N5 Pd2 129.1(3) . . ?
C65 N5 C57 117.3(4) . . ?
N1 C1 C2 112.7(4) . . ?
N1 C1 C8 119.3(4) . . ?
C8 C1 C2 128.0(4) . . ?
C3 C2 C1 123.2(4) . . ?
C3 C2 C7 121.9(4) . . ?
C7 C2 C1 114.8(4) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 Pd1 112.9(3) . . ?
C6 C7 Pd1 130.9(4) . . ?
C6 C7 C2 116.0(4) . . ?
C1 C8 H8 119.9 . . ?
C1 C8 C9 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C21 119.2(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C21 122.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 120.5(4) . . ?
N1 C11 C12 113.1(4) . . ?
C10 C11 C12 126.3(4) . . ?
N2 C12 C11 115.1(4) . . ?
N2 C12 C13 121.6(4) . . ?
C13 C12 C11 123.0(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 117.3(4) . . ?
C13 C14 C17 122.3(4) . . ?
C15 C14 C17 120.2(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 122.8(4) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C14 C17 C18 110.5(4) . . ?
C19 C17 C14 111.4(4) . . ?
C19 C17 C18 107.9(5) . . ?
C19 C17 C20 109.8(5) . . ?
C20 C17 C14 108.6(4) . . ?
C20 C17 C18 108.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C21 C22 111.0(4) . . ?
C9 C21 C23 110.0(4) . . ?
C23 C21 C22 108.3(4) . . ?
C24 C21 C9 108.8(4) . . ?
C24 C21 C22 108.9(4) . . ?
C24 C21 C23 109.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Pd1 175.3(4) . . ?
C25 C26 C27 178.9(6) . . ?
C28 C27 C26 121.5(4) . . ?
C32 C27 C26 120.9(4) . . ?
C32 C27 C28 117.6(4) . . ?
C27 C28 C33 121.1(4) . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 C33 119.1(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 118.9 . . ?
C31 C32 C27 122.2(5) . . ?
C31 C32 H32 118.9 . . ?
C66 C33 C28 177.7(5) . . ?
C35 C34 C66 119.7(4) . . ?
C35 C34 C39 118.7(4) . . ?
C39 C34 C66 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C40 119.8(4) . . ?
C38 C39 C34 118.5(4) . . ?
C38 C39 C40 121.6(4) . . ?
C41 C40 C39 168.5(5) . . ?
C40 C41 Pd2 176.1(4) . . ?
N4 C42 C43 120.2(4) . . ?
N4 C42 C57 112.7(4) . . ?
C43 C42 C57 127.1(4) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C53 122.9(4) . . ?
C45 C44 C43 117.7(4) . . ?
C45 C44 C53 119.3(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.5 . . ?
N4 C46 C45 119.3(4) . . ?
N4 C46 C47 112.1(4) . . ?
C45 C46 C47 128.7(4) . . ?
C48 C47 C46 123.0(4) . . ?
C48 C47 C52 121.0(4) . . ?
C52 C47 C46 115.9(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(4) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 Pd2 112.2(3) . . ?
C51 C52 Pd2 130.4(4) . . ?
C51 C52 C47 117.3(4) . . ?
C54 C53 C44 107.8(4) . . ?
C54 C53 C56 110.0(4) . . ?
C55 C53 C44 112.1(4) . . ?
C55 C53 C54 108.9(4) . . ?
C55 C53 C56 108.7(4) . . ?
C56 C53 C44 109.4(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 C42 115.3(4) . . ?
N5 C57 C58 122.6(4) . . ?
C58 C57 C42 122.0(4) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 120.4(4) . . ?
C64 C59 C58 116.6(4) . . ?
C64 C59 C60 122.8(4) . . ?
C61 C60 C59 106.8(4) . . ?
C61 C60 C62 109.3(4) . . ?
C61 C60 C63 109.9(4) . . ?
C62 C60 C59 110.8(4) . . ?
C63 C60 C59 111.4(4) . . ?
C63 C60 C62 108.6(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C64 H64 119.5 . . ?
C65 C64 C59 120.9(4) . . ?
C65 C64 H64 119.5 . . ?
N5 C65 C64 122.7(5) . . ?
N5 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 1.4(5) . . . . ?
Pd1 N1 C1 C8 179.9(3) . . . . ?
Pd1 N1 C11 C10 179.5(3) . . . . ?
Pd1 N1 C11 C12 -3.8(5) . . . . ?
Pd1 N2 C12 C11 1.2(5) . . . . ?
Pd1 N2 C12 C13 175.8(3) . . . . ?
Pd1 N2 C16 C15 -173.1(3) . . . . ?
Pd2 N4 C42 C43 171.6(3) . . . . ?
Pd2 N4 C42 C57 -9.7(5) . . . . ?
Pd2 N4 C46 C45 -172.3(3) . . . . ?
Pd2 N4 C46 C47 5.9(5) . . . . ?
Pd2 N5 C57 C42 -4.2(5) . . . . ?
Pd2 N5 C57 C58 172.7(3) . . . . ?
Pd2 N5 C65 C64 -169.5(3) . . . . ?
N1 C1 C2 C3 174.3(4) . . . . ?
N1 C1 C2 C7 -3.3(6) . . . . ?
N1 C1 C8 C9 -0.3(7) . . . . ?
N1 C11 C12 N2 1.5(6) . . . . ?
N1 C11 C12 C13 -173.0(4) . . . . ?
N2 C12 C13 C14 -3.2(7) . . . . ?
C66 C34 C35 C36 -176.7(5) . . . . ?
C66 C34 C39 C38 174.7(4) . . . . ?
C66 C34 C39 C40 -9.3(7) . . . . ?
N4 C42 C43 C44 0.2(7) . . . . ?
N4 C42 C57 N5 8.8(6) . . . . ?
N4 C42 C57 C58 -168.1(4) . . . . ?
N4 C46 C47 C48 176.6(4) . . . . ?
N4 C46 C47 C52 -4.7(6) . . . . ?
N5 C57 C58 C59 -2.5(7) . . . . ?
C1 N1 C11 C10 -0.1(7) . . . . ?
C1 N1 C11 C12 176.7(4) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C7 Pd1 3.7(5) . . . . ?
C1 C2 C7 C6 178.8(4) . . . . ?
C1 C8 C9 C10 1.7(6) . . . . ?
C1 C8 C9 C21 -179.0(4) . . . . ?
C2 C1 C8 C9 177.9(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C2 C7 Pd1 -174.0(4) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 Pd1 173.6(4) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
C8 C1 C2 C3 -4.0(7) . . . . ?
C8 C1 C2 C7 178.4(4) . . . . ?
C8 C9 C10 C11 -2.3(6) . . . . ?
C8 C9 C21 C22 172.5(4) . . . . ?
C8 C9 C21 C23 52.7(6) . . . . ?
C8 C9 C21 C24 -67.6(5) . . . . ?
C9 C10 C11 N1 1.6(7) . . . . ?
C9 C10 C11 C12 -174.7(4) . . . . ?
C10 C9 C21 C22 -8.3(6) . . . . ?
C10 C9 C21 C23 -128.1(5) . . . . ?
C10 C9 C21 C24 111.6(5) . . . . ?
C10 C11 C12 N2 178.0(4) . . . . ?
C10 C11 C12 C13 3.5(7) . . . . ?
C11 N1 C1 C2 -179.0(4) . . . . ?
C11 N1 C1 C8 -0.5(7) . . . . ?
C11 C12 C13 C14 171.0(4) . . . . ?
C12 N2 C16 C15 -0.1(7) . . . . ?
C12 C13 C14 C15 2.9(7) . . . . ?
C12 C13 C14 C17 -172.7(4) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C13 C14 C17 C18 -135.7(5) . . . . ?
C13 C14 C17 C19 -15.7(7) . . . . ?
C13 C14 C17 C20 105.4(5) . . . . ?
C14 C15 C16 N2 -0.1(7) . . . . ?
C15 C14 C17 C18 48.9(6) . . . . ?
C15 C14 C17 C19 168.9(5) . . . . ?
C15 C14 C17 C20 -70.0(6) . . . . ?
C16 N2 C12 C11 -172.9(4) . . . . ?
C16 N2 C12 C13 1.7(6) . . . . ?
C17 C14 C15 C16 174.4(4) . . . . ?
C21 C9 C10 C11 178.4(4) . . . . ?
C26 C27 C28 C29 179.5(4) . . . . ?
C26 C27 C28 C33 -0.9(7) . . . . ?
C26 C27 C32 C31 -179.7(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C28 C27 C32 C31 -0.1(7) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C29 C30 C31 C32 -0.1(8) . . . . ?
C30 C31 C32 C27 0.2(8) . . . . ?
C32 C27 C28 C29 -0.1(7) . . . . ?
C32 C27 C28 C33 179.5(4) . . . . ?
C33 C28 C29 C30 -179.5(5) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C34 C39 C40 C41 -71(3) . . . . ?
C35 C34 C39 C38 -5.8(7) . . . . ?
C35 C34 C39 C40 170.2(4) . . . . ?
C35 C36 C37 C38 -2.1(8) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C37 C38 C39 C34 4.1(7) . . . . ?
C37 C38 C39 C40 -171.8(5) . . . . ?
C38 C39 C40 C41 105(3) . . . . ?
C39 C34 C35 C36 3.7(7) . . . . ?
C42 N4 C46 C45 -0.5(6) . . . . ?
C42 N4 C46 C47 177.7(4) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C42 C43 C44 C53 -176.4(4) . . . . ?
C42 C57 C58 C59 174.2(4) . . . . ?
C43 C42 C57 N5 -172.5(4) . . . . ?
C43 C42 C57 C58 10.5(7) . . . . ?
C43 C44 C45 C46 -0.9(7) . . . . ?
C43 C44 C53 C54 113.5(5) . . . . ?
C43 C44 C53 C55 -6.3(7) . . . . ?
C43 C44 C53 C56 -127.0(5) . . . . ?
C44 C45 C46 N4 1.0(7) . . . . ?
C44 C45 C46 C47 -176.9(4) . . . . ?
C45 C44 C53 C54 -63.1(6) . . . . ?
C45 C44 C53 C55 177.0(5) . . . . ?
C45 C44 C53 C56 56.4(6) . . . . ?
C45 C46 C47 C48 -5.4(8) . . . . ?
C45 C46 C47 C52 173.4(4) . . . . ?
C46 N4 C42 C43 -0.1(7) . . . . ?
C46 N4 C42 C57 178.7(4) . . . . ?
C46 C47 C48 C49 178.7(4) . . . . ?
C46 C47 C52 Pd2 1.4(5) . . . . ?
C46 C47 C52 C51 -179.1(4) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C48 C47 C52 Pd2 -179.8(3) . . . . ?
C48 C47 C52 C51 -0.3(7) . . . . ?
C48 C49 C50 C51 -1.5(7) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C50 C51 C52 Pd2 179.2(4) . . . . ?
C50 C51 C52 C47 -0.3(7) . . . . ?
C52 C47 C48 C49 0.0(7) . . . . ?
C53 C44 C45 C46 175.9(4) . . . . ?
C57 N5 C65 C64 2.0(7) . . . . ?
C57 C42 C43 C44 -178.4(4) . . . . ?
C57 C58 C59 C60 -171.0(4) . . . . ?
C57 C58 C59 C64 3.2(6) . . . . ?
C58 C59 C60 C61 91.0(5) . . . . ?
C58 C59 C60 C62 -28.0(6) . . . . ?
C58 C59 C60 C63 -149.0(5) . . . . ?
C58 C59 C64 C65 -1.4(7) . . . . ?
C59 C64 C65 N5 -1.3(7) . . . . ?
C60 C59 C64 C65 172.6(4) . . . . ?
C64 C59 C60 C61 -82.8(5) . . . . ?
C64 C59 C60 C62 158.2(4) . . . . ?
C64 C59 C60 C63 37.3(6) . . . . ?
C65 N5 C57 C42 -177.1(4) . . . . ?
C65 N5 C57 C58 -0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
