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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_191017e
_database_code_depnum_ccdc_archive 'CCDC 2021535'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 Br2 N2 Ni'
_chemical_formula_weight         781.30

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3405(8)
_cell_length_b                   10.8596(9)
_cell_length_c                   18.9774(17)
_cell_angle_alpha                75.7240(10)
_cell_angle_beta                 82.338(2)
_cell_angle_gamma                86.529(3)
_cell_volume                     1848.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3444
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.799

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      1.396
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_T_max  0.5992
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9491
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6414
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     419
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.93740(5) 0.64329(4) 0.15102(3) 0.04445(15) Uani 1 1 d . . .
Br1 Br 0.92170(5) 0.83589(4) 0.18288(3) 0.07097(16) Uani 1 1 d . . .
Br2 Br 1.15171(5) 0.55004(4) 0.10418(3) 0.07059(16) Uani 1 1 d . . .
N1 N 0.7892(3) 0.5260(2) 0.21666(15) 0.0366(7) Uani 1 1 d . . .
N2 N 0.7981(3) 0.6495(3) 0.08117(16) 0.0462(8) Uani 1 1 d . . .
C1 C 0.5568(4) 0.4263(3) 0.2177(2) 0.0517(10) Uani 1 1 d . . .
H1A H 0.5653 0.3901 0.2685 0.078 Uiso 1 1 calc R . .
H1B H 0.5565 0.3594 0.1927 0.078 Uiso 1 1 calc R . .
H1C H 0.4683 0.4758 0.2132 0.078 Uiso 1 1 calc R . .
C2 C 0.6813(4) 0.5093(3) 0.1844(2) 0.0415(9) Uani 1 1 d . . .
C3 C 0.6879(4) 0.5812(4) 0.1059(2) 0.0459(9) Uani 1 1 d . . .
C4 C 0.5685(5) 0.5675(5) 0.0629(2) 0.0835(15) Uani 1 1 d . . .
H4A H 0.5872 0.6193 0.0139 0.125 Uiso 1 1 calc R . .
H4B H 0.4782 0.5944 0.0859 0.125 Uiso 1 1 calc R . .
H4C H 0.5637 0.4802 0.0614 0.125 Uiso 1 1 calc R . .
C5 C 0.8011(3) 0.4624(3) 0.29213(19) 0.0361(8) Uani 1 1 d . . .
C6 C 0.8806(4) 0.3464(3) 0.3067(2) 0.0409(9) Uani 1 1 d . . .
C7 C 0.8953(4) 0.2898(3) 0.3790(2) 0.0495(10) Uani 1 1 d . . .
H7 H 0.9448 0.2118 0.3897 0.059 Uiso 1 1 calc R . .
C8 C 0.8403(4) 0.3431(4) 0.4360(2) 0.0527(10) Uani 1 1 d . . .
C9 C 0.7664(4) 0.4588(3) 0.4193(2) 0.0475(10) Uani 1 1 d . . .
H9 H 0.7308 0.4968 0.4572 0.057 Uiso 1 1 calc R . .
C10 C 0.7432(4) 0.5201(3) 0.34858(19) 0.0382(8) Uani 1 1 d . . .
C11 C 0.8652(5) 0.2782(4) 0.5141(2) 0.0840(15) Uani 1 1 d . . .
H11A H 0.8566 0.1880 0.5219 0.126 Uiso 1 1 calc R . .
H11B H 0.7946 0.3093 0.5476 0.126 Uiso 1 1 calc R . .
H11C H 0.9603 0.2961 0.5221 0.126 Uiso 1 1 calc R . .
C12 C 0.9509(4) 0.2877(3) 0.2439(2) 0.0442(9) Uani 1 1 d . . .
H12 H 0.9958 0.3579 0.2061 0.053 Uiso 1 1 calc R . .
C13 C 1.0741(4) 0.1936(3) 0.2681(2) 0.0452(9) Uani 1 1 d . . .
C14 C 1.0661(5) 0.0637(4) 0.2811(2) 0.0592(11) Uani 1 1 d . . .
H14 H 0.9846 0.0293 0.2711 0.071 Uiso 1 1 calc R . .
C15 C 1.1755(6) -0.0160(4) 0.3084(3) 0.0739(13) Uani 1 1 d . . .
H15 H 1.1666 -0.1034 0.3167 0.089 Uiso 1 1 calc R . .
C16 C 1.2969(5) 0.0305(4) 0.3235(3) 0.0739(13) Uani 1 1 d . . .
H16 H 1.3701 -0.0244 0.3427 0.089 Uiso 1 1 calc R . .
C17 C 1.3095(5) 0.1600(4) 0.3098(3) 0.0722(13) Uani 1 1 d . . .
H17 H 1.3920 0.1936 0.3195 0.087 Uiso 1 1 calc R . .
C18 C 1.1996(5) 0.2400(4) 0.2818(2) 0.0627(12) Uani 1 1 d . . .
H18 H 1.2101 0.3275 0.2718 0.075 Uiso 1 1 calc R . .
C19 C 0.8413(4) 0.2335(4) 0.2077(2) 0.0511(10) Uani 1 1 d . . .
C20 C 0.7403(4) 0.1460(4) 0.2477(3) 0.0646(12) Uani 1 1 d . . .
H20 H 0.7345 0.1216 0.2986 0.077 Uiso 1 1 calc R . .
C21 C 0.6475(5) 0.0948(5) 0.2110(4) 0.0867(17) Uani 1 1 d . . .
H21 H 0.5803 0.0356 0.2374 0.104 Uiso 1 1 calc R . .
C22 C 0.6555(6) 0.1322(6) 0.1358(4) 0.0963(18) Uani 1 1 d . . .
H22 H 0.5942 0.0975 0.1115 0.116 Uiso 1 1 calc R . .
C23 C 0.7533(6) 0.2199(5) 0.0968(3) 0.0870(15) Uani 1 1 d . . .
H23 H 0.7570 0.2465 0.0461 0.104 Uiso 1 1 calc R . .
C24 C 0.8455(4) 0.2685(4) 0.1324(2) 0.0638(12) Uani 1 1 d . . .
H24 H 0.9130 0.3267 0.1051 0.077 Uiso 1 1 calc R . .
C25 C 0.6498(4) 0.6419(3) 0.33339(18) 0.0408(9) Uani 1 1 d . . .
H25 H 0.6879 0.6920 0.2848 0.049 Uiso 1 1 calc R . .
C26 C 0.6583(4) 0.7255(3) 0.38760(19) 0.0425(9) Uani 1 1 d . . .
C27 C 0.7796(5) 0.7968(4) 0.3808(2) 0.0628(12) Uani 1 1 d . . .
H27 H 0.8558 0.7924 0.3445 0.075 Uiso 1 1 calc R . .
C28 C 0.7881(5) 0.8740(4) 0.4274(3) 0.0719(13) Uani 1 1 d . . .
H28 H 0.8707 0.9209 0.4222 0.086 Uiso 1 1 calc R . .
C29 C 0.6784(6) 0.8838(4) 0.4814(3) 0.0723(13) Uani 1 1 d . . .
H29 H 0.6851 0.9379 0.5119 0.087 Uiso 1 1 calc R . .
C30 C 0.5589(5) 0.8126(4) 0.4898(2) 0.0734(13) Uani 1 1 d . . .
H30 H 0.4846 0.8157 0.5272 0.088 Uiso 1 1 calc R . .
C31 C 0.5485(4) 0.7358(4) 0.4424(2) 0.0602(11) Uani 1 1 d . . .
H31 H 0.4653 0.6899 0.4477 0.072 Uiso 1 1 calc R . .
C32 C 0.4931(4) 0.6137(4) 0.3290(2) 0.0456(9) Uani 1 1 d . . .
C33 C 0.4229(4) 0.5107(4) 0.3760(2) 0.0529(10) Uani 1 1 d . . .
H33 H 0.4727 0.4555 0.4108 0.064 Uiso 1 1 calc R . .
C34 C 0.2814(5) 0.4882(4) 0.3722(3) 0.0668(12) Uani 1 1 d . . .
H34 H 0.2360 0.4190 0.4046 0.080 Uiso 1 1 calc R . .
C35 C 0.2072(5) 0.5681(5) 0.3206(3) 0.0785(15) Uani 1 1 d . . .
H35 H 0.1113 0.5529 0.3181 0.094 Uiso 1 1 calc R . .
C36 C 0.2724(5) 0.6677(5) 0.2740(3) 0.0761(14) Uani 1 1 d . . .
H36 H 0.2219 0.7209 0.2387 0.091 Uiso 1 1 calc R . .
C37 C 0.4159(5) 0.6926(4) 0.2779(2) 0.0616(11) Uani 1 1 d . . .
H37 H 0.4595 0.7630 0.2457 0.074 Uiso 1 1 calc R . .
C38 C 0.8228(5) 0.7283(4) 0.0061(2) 0.0652(11) Uani 1 1 d U . .
H38A H 0.7911 0.6837 -0.0272 0.078 Uiso 1 1 calc R . .
H38B H 0.9254 0.7423 -0.0074 0.078 Uiso 1 1 calc R . .
C39 C 0.7422(5) 0.8558(5) -0.0017(3) 0.0878(14) Uani 1 1 d U . .
H39A H 0.6398 0.8415 0.0127 0.105 Uiso 1 1 calc R . .
H39B H 0.7748 0.9005 0.0314 0.105 Uiso 1 1 calc R . .
C40 C 0.7640(6) 0.9372(6) -0.0778(3) 0.1160(19) Uani 1 1 d U . .
H40A H 0.8664 0.9517 -0.0920 0.139 Uiso 1 1 calc R . .
H40B H 0.7320 0.8921 -0.1109 0.139 Uiso 1 1 calc R . .
C41 C 0.6854(6) 1.0614(6) -0.0863(4) 0.134(2) Uani 1 1 d U . .
H41A H 0.5833 1.0481 -0.0760 0.201 Uiso 1 1 calc R . .
H41B H 0.7075 1.1111 -0.1355 0.201 Uiso 1 1 calc R . .
H41C H 0.7144 1.1057 -0.0527 0.201 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
Ni1 N2 1.964(3) . ?
Ni1 N1 2.015(3) . ?
Ni1 Br1 2.3076(6) . ?
Ni1 Br2 2.3551(6) . ?
N1 C2 1.290(4) . ?
N1 C5 1.445(4) . ?
N2 C3 1.273(4) . ?
N2 C38 1.466(5) . ?
C1 C2 1.488(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.497(5) . ?
C3 C4 1.501(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.403(4) . ?
C5 C6 1.408(5) . ?
C6 C7 1.380(5) . ?
C6 C12 1.539(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(5) . ?
C8 C11 1.517(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C25 1.527(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.524(5) . ?
C12 C13 1.532(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.375(5) . ?
C13 C18 1.383(5) . ?
C14 C15 1.369(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.383(5) . ?
C19 C20 1.390(5) . ?
C20 C21 1.399(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.530(5) . ?
C25 C26 1.543(5) . ?
C25 H25 0.9800 . ?
C26 C31 1.380(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.372(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.378(5) . ?
C32 C33 1.385(5) . ?
C33 C34 1.372(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.338(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.519(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.492(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.480(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 80.94(12) . . ?
N2 Ni1 Br1 107.82(9) . . ?
N1 Ni1 Br1 109.53(8) . . ?
N2 Ni1 Br2 106.19(9) . . ?
N1 Ni1 Br2 117.53(8) . . ?
Br1 Ni1 Br2 125.00(2) . . ?
C2 N1 C5 121.9(3) . . ?
C2 N1 Ni1 113.5(2) . . ?
C5 N1 Ni1 124.6(2) . . ?
C3 N2 C38 123.6(3) . . ?
C3 N2 Ni1 115.4(2) . . ?
C38 N2 Ni1 121.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.2(3) . . ?
N1 C2 C3 114.6(3) . . ?
C1 C2 C3 119.2(3) . . ?
N2 C3 C2 115.5(3) . . ?
N2 C3 C4 125.5(3) . . ?
C2 C3 C4 119.0(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.4(3) . . ?
C10 C5 N1 120.2(3) . . ?
C6 C5 N1 118.2(3) . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 C12 121.8(3) . . ?
C5 C6 C12 121.0(3) . . ?
C8 C7 C6 123.2(3) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C11 120.5(4) . . ?
C9 C8 C11 121.6(3) . . ?
C8 C9 C10 122.7(3) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C5 117.6(3) . . ?
C9 C10 C25 120.9(3) . . ?
C5 C10 C25 121.4(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 C13 113.5(3) . . ?
C19 C12 C6 113.1(3) . . ?
C13 C12 C6 111.4(3) . . ?
C19 C12 H12 106.1 . . ?
C13 C12 H12 106.1 . . ?
C6 C12 H12 106.1 . . ?
C14 C13 C18 116.9(4) . . ?
C14 C13 C12 124.3(3) . . ?
C18 C13 C12 118.7(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 C12 119.2(3) . . ?
C20 C19 C12 122.2(4) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.8(4) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C10 C25 C32 111.5(3) . . ?
C10 C25 C26 113.6(3) . . ?
C32 C25 C26 111.3(3) . . ?
C10 C25 H25 106.7 . . ?
C32 C25 H25 106.7 . . ?
C26 C25 H25 106.7 . . ?
C31 C26 C27 117.4(4) . . ?
C31 C26 C25 123.2(3) . . ?
C27 C26 C25 119.4(3) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 121.8(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 121.8(4) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C37 C32 C33 117.5(4) . . ?
C37 C32 C25 120.3(4) . . ?
C33 C32 C25 122.2(3) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.5(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N2 C38 C39 111.7(3) . . ?
N2 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
N2 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.8(4) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C39 113.3(5) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C2 1.0(2) . . . . ?
Br1 Ni1 N1 C2 106.8(2) . . . . ?
Br2 Ni1 N1 C2 -102.6(2) . . . . ?
N2 Ni1 N1 C5 179.3(3) . . . . ?
Br1 Ni1 N1 C5 -74.9(2) . . . . ?
Br2 Ni1 N1 C5 75.7(2) . . . . ?
N1 Ni1 N2 C3 -1.1(3) . . . . ?
Br1 Ni1 N2 C3 -108.8(3) . . . . ?
Br2 Ni1 N2 C3 115.0(3) . . . . ?
N1 Ni1 N2 C38 178.9(3) . . . . ?
Br1 Ni1 N2 C38 71.2(3) . . . . ?
Br2 Ni1 N2 C38 -64.9(3) . . . . ?
C5 N1 C2 C1 0.2(5) . . . . ?
Ni1 N1 C2 C1 178.5(3) . . . . ?
C5 N1 C2 C3 -179.0(3) . . . . ?
Ni1 N1 C2 C3 -0.7(4) . . . . ?
C38 N2 C3 C2 -179.0(3) . . . . ?
Ni1 N2 C3 C2 1.1(4) . . . . ?
C38 N2 C3 C4 1.5(6) . . . . ?
Ni1 N2 C3 C4 -178.5(3) . . . . ?
N1 C2 C3 N2 -0.2(5) . . . . ?
C1 C2 C3 N2 -179.5(3) . . . . ?
N1 C2 C3 C4 179.4(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 N1 C5 C10 -90.8(4) . . . . ?
Ni1 N1 C5 C10 91.0(3) . . . . ?
C2 N1 C5 C6 93.6(4) . . . . ?
Ni1 N1 C5 C6 -84.6(3) . . . . ?
C10 C5 C6 C7 1.9(5) . . . . ?
N1 C5 C6 C7 177.5(3) . . . . ?
C10 C5 C6 C12 -176.5(3) . . . . ?
N1 C5 C6 C12 -0.9(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C12 C6 C7 C8 176.4(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C11 -177.7(4) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C11 C8 C9 C10 179.6(4) . . . . ?
C8 C9 C10 C5 -1.6(5) . . . . ?
C8 C9 C10 C25 174.6(3) . . . . ?
C6 C5 C10 C9 -0.2(5) . . . . ?
N1 C5 C10 C9 -175.7(3) . . . . ?
C6 C5 C10 C25 -176.4(3) . . . . ?
N1 C5 C10 C25 8.1(5) . . . . ?
C7 C6 C12 C19 109.5(4) . . . . ?
C5 C6 C12 C19 -72.1(4) . . . . ?
C7 C6 C12 C13 -19.7(5) . . . . ?
C5 C6 C12 C13 158.7(3) . . . . ?
C19 C12 C13 C14 -22.0(5) . . . . ?
C6 C12 C13 C14 107.0(4) . . . . ?
C19 C12 C13 C18 161.6(3) . . . . ?
C6 C12 C13 C18 -69.4(4) . . . . ?
C18 C13 C14 C15 1.9(6) . . . . ?
C12 C13 C14 C15 -174.6(4) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C17 C18 C13 1.3(7) . . . . ?
C14 C13 C18 C17 -2.5(6) . . . . ?
C12 C13 C18 C17 174.3(4) . . . . ?
C13 C12 C19 C24 -102.9(4) . . . . ?
C6 C12 C19 C24 129.0(4) . . . . ?
C13 C12 C19 C20 74.6(4) . . . . ?
C6 C12 C19 C20 -53.5(5) . . . . ?
C24 C19 C20 C21 0.7(6) . . . . ?
C12 C19 C20 C21 -176.8(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C22 C23 C24 C19 -1.4(7) . . . . ?
C20 C19 C24 C23 0.3(6) . . . . ?
C12 C19 C24 C23 177.9(4) . . . . ?
C9 C10 C25 C32 -94.2(4) . . . . ?
C5 C10 C25 C32 81.9(4) . . . . ?
C9 C10 C25 C26 32.5(5) . . . . ?
C5 C10 C25 C26 -151.4(3) . . . . ?
C10 C25 C26 C31 -105.9(4) . . . . ?
C32 C25 C26 C31 20.9(5) . . . . ?
C10 C25 C26 C27 75.7(4) . . . . ?
C32 C25 C26 C27 -157.5(3) . . . . ?
C31 C26 C27 C28 0.1(6) . . . . ?
C25 C26 C27 C28 178.6(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C28 C29 C30 C31 -2.2(7) . . . . ?
C27 C26 C31 C30 -0.9(6) . . . . ?
C25 C26 C31 C30 -179.4(4) . . . . ?
C29 C30 C31 C26 2.0(7) . . . . ?
C10 C25 C32 C37 -141.0(3) . . . . ?
C26 C25 C32 C37 91.1(4) . . . . ?
C10 C25 C32 C33 39.9(5) . . . . ?
C26 C25 C32 C33 -88.1(4) . . . . ?
C37 C32 C33 C34 -0.4(6) . . . . ?
C25 C32 C33 C34 178.7(3) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C35 C36 C37 -0.8(7) . . . . ?
C33 C32 C37 C36 -0.4(6) . . . . ?
C25 C32 C37 C36 -179.6(4) . . . . ?
C35 C36 C37 C32 1.0(7) . . . . ?
C3 N2 C38 C39 83.0(5) . . . . ?
Ni1 N2 C38 C39 -97.1(4) . . . . ?
N2 C38 C39 C40 -179.2(4) . . . . ?
C38 C39 C40 C41 179.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_200110e
_database_code_depnum_ccdc_archive 'CCDC 2021538'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H61 Cl N2 Pd'
_chemical_formula_weight         831.86

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9300(11)
_cell_length_b                   14.8499(13)
_cell_length_c                   15.1301(14)
_cell_angle_alpha                105.570(3)
_cell_angle_beta                 113.860(5)
_cell_angle_gamma                103.220(3)
_cell_volume                     2364.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5009
_cell_measurement_theta_min      2.726
_cell_measurement_theta_max      25.673

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      1.168
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11969
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8209
_reflns_number_gt                6283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8209
_refine_ls_number_parameters     488
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.16324(3) 0.18505(3) 0.11824(3) 0.05173(17) Uani 1 1 d . . .
Cl1 Cl 0.0293(2) 0.13287(18) 0.1784(2) 0.0606(5) Uani 0.717(4) 1 d P A 1
Cl1' Cl 0.1390(7) 0.3305(5) 0.1487(6) 0.0606(5) Uani 0.283(4) 1 d P A 2
N1 N 0.2751(3) 0.2188(2) 0.0555(2) 0.0431(8) Uani 1 1 d . A .
N2 N 0.2037(4) 0.0553(3) 0.0862(3) 0.0587(10) Uani 1 1 d . A .
C1 C 0.3907(4) 0.1559(4) -0.0280(4) 0.0547(11) Uani 1 1 d . A .
H1A H 0.4135 0.2219 -0.0286 0.082 Uiso 1 1 calc R . .
H1B H 0.3465 0.1054 -0.0991 0.082 Uiso 1 1 calc R . .
H1C H 0.4630 0.1456 0.0122 0.082 Uiso 1 1 calc R . .
C2 C 0.3107(4) 0.1478(3) 0.0218(3) 0.0480(10) Uani 1 1 d . . .
C3 C 0.2689(5) 0.0537(4) 0.0393(4) 0.0603(12) Uani 1 1 d . A .
C4 C 0.3091(7) -0.0309(4) 0.0053(6) 0.097(2) Uani 1 1 d . . .
H4A H 0.2688 -0.0885 0.0133 0.145 Uiso 1 1 calc R A .
H4B H 0.3961 -0.0088 0.0484 0.145 Uiso 1 1 calc R . .
H4C H 0.2879 -0.0491 -0.0675 0.145 Uiso 1 1 calc R . .
C5 C 0.3164(3) 0.3160(3) 0.0498(3) 0.0372(8) Uani 1 1 d . . .
C6 C 0.4203(4) 0.3948(3) 0.1422(3) 0.0403(9) Uani 1 1 d . A .
C7 C 0.4567(4) 0.4900(3) 0.1388(3) 0.0418(9) Uani 1 1 d . . .
H7 H 0.5260 0.5425 0.1975 0.050 Uiso 1 1 calc R A .
C8 C 0.3925(4) 0.5089(3) 0.0500(3) 0.0424(9) Uani 1 1 d . A .
C9 C 0.2881(4) 0.4303(3) -0.0380(3) 0.0436(9) Uani 1 1 d . . .
H9 H 0.2442 0.4426 -0.0965 0.052 Uiso 1 1 calc R A .
C10 C 0.2480(3) 0.3330(3) -0.0400(3) 0.0406(9) Uani 1 1 d . A .
C11 C 0.4334(4) 0.6138(3) 0.0512(4) 0.0534(11) Uani 1 1 d . . .
H11A H 0.4837 0.6630 0.1230 0.080 Uiso 1 1 calc R A .
H11B H 0.3629 0.6286 0.0164 0.080 Uiso 1 1 calc R . .
H11C H 0.4794 0.6162 0.0149 0.080 Uiso 1 1 calc R . .
C12 C 0.4876(4) 0.3758(3) 0.2433(3) 0.0442(9) Uani 1 1 d . . .
H12 H 0.4239 0.3307 0.2484 0.053 Uiso 1 1 calc R A .
C13 C 0.5573(4) 0.4734(3) 0.3474(3) 0.0475(10) Uani 1 1 d . A .
C14 C 0.6840(4) 0.5075(3) 0.4166(3) 0.0558(11) Uani 1 1 d . . .
H14 H 0.7283 0.4715 0.3997 0.067 Uiso 1 1 calc R A .
C15 C 0.7446(4) 0.5955(4) 0.5112(4) 0.0591(12) Uani 1 1 d . A .
C16 C 0.6761(5) 0.6464(4) 0.5341(4) 0.0643(13) Uani 1 1 d . . .
H16 H 0.7150 0.7037 0.5970 0.077 Uiso 1 1 calc R A .
C17 C 0.5486(5) 0.6153(4) 0.4659(4) 0.0594(12) Uani 1 1 d . A .
C18 C 0.4915(4) 0.5294(3) 0.3730(3) 0.0523(11) Uani 1 1 d . . .
H18 H 0.4082 0.5083 0.3267 0.063 Uiso 1 1 calc R A .
C19 C 0.8820(5) 0.6310(5) 0.5854(5) 0.093(2) Uani 1 1 d . . .
H19A H 0.9106 0.6960 0.6407 0.139 Uiso 1 1 calc R A .
H19B H 0.9244 0.6361 0.5463 0.139 Uiso 1 1 calc R . .
H19C H 0.8975 0.5832 0.6158 0.139 Uiso 1 1 calc R . .
C20 C 0.4783(6) 0.6759(5) 0.4927(4) 0.0808(17) Uani 1 1 d . . .
H20A H 0.4500 0.7044 0.4419 0.121 Uiso 1 1 calc R A .
H20B H 0.5308 0.7293 0.5620 0.121 Uiso 1 1 calc R . .
H20C H 0.4095 0.6325 0.4912 0.121 Uiso 1 1 calc R . .
C21 C 0.5711(4) 0.3197(3) 0.2335(3) 0.0501(11) Uani 1 1 d . A .
C22 C 0.6581(4) 0.3542(4) 0.2057(3) 0.0568(12) Uani 1 1 d . . .
H22 H 0.6619 0.4102 0.1888 0.068 Uiso 1 1 calc R A .
C23 C 0.7412(5) 0.3071(5) 0.2021(4) 0.0688(15) Uani 1 1 d . A .
C24 C 0.7324(5) 0.2232(5) 0.2292(4) 0.0792(18) Uani 1 1 d . . .
H24 H 0.7865 0.1915 0.2287 0.095 Uiso 1 1 calc R A .
C25 C 0.6465(5) 0.1857(4) 0.2565(4) 0.0721(15) Uani 1 1 d . A .
C26 C 0.5653(5) 0.2343(4) 0.2592(4) 0.0582(12) Uani 1 1 d . . .
H26 H 0.5077 0.2102 0.2779 0.070 Uiso 1 1 calc R A .
C27 C 0.8335(5) 0.3461(6) 0.1709(5) 0.099(2) Uani 1 1 d . . .
H27A H 0.8731 0.4184 0.2080 0.149 Uiso 1 1 calc R A .
H27B H 0.7928 0.3284 0.0961 0.149 Uiso 1 1 calc R . .
H27C H 0.8936 0.3164 0.1888 0.149 Uiso 1 1 calc R . .
C28 C 0.6395(7) 0.0951(5) 0.2869(6) 0.112(3) Uani 1 1 d . . .
H28A H 0.6662 0.0508 0.2503 0.169 Uiso 1 1 calc R A .
H28B H 0.5566 0.0591 0.2677 0.169 Uiso 1 1 calc R . .
H28C H 0.6914 0.1185 0.3618 0.169 Uiso 1 1 calc R . .
C29 C 0.1281(4) 0.2485(3) -0.1377(3) 0.0454(10) Uani 1 1 d . . .
H29 H 0.0914 0.2045 -0.1114 0.055 Uiso 1 1 calc R A .
C30 C 0.0333(4) 0.2918(3) -0.1907(3) 0.0489(10) Uani 1 1 d . A .
C31 C -0.0242(4) 0.3297(4) -0.1364(4) 0.0620(13) Uani 1 1 d . . .
H31 H -0.0065 0.3250 -0.0721 0.074 Uiso 1 1 calc R A .
C32 C -0.1075(5) 0.3745(4) -0.1759(5) 0.0749(16) Uani 1 1 d . A .
C33 C -0.1332(5) 0.3812(5) -0.2730(5) 0.0855(19) Uani 1 1 d . . .
H33 H -0.1881 0.4106 -0.2999 0.103 Uiso 1 1 calc R A .
C34 C -0.0785(5) 0.3448(5) -0.3310(4) 0.0804(17) Uani 1 1 d . A .
C35 C 0.0045(4) 0.2998(4) -0.2879(4) 0.0625(13) Uani 1 1 d . . .
H35 H 0.0412 0.2749 -0.3251 0.075 Uiso 1 1 calc R A .
C36 C -0.1713(7) 0.4116(6) -0.1174(6) 0.120(3) Uani 1 1 d . . .
H36A H -0.2471 0.3581 -0.1420 0.179 Uiso 1 1 calc R A .
H36B H -0.1874 0.4682 -0.1303 0.179 Uiso 1 1 calc R . .
H36C H -0.1197 0.4321 -0.0430 0.179 Uiso 1 1 calc R . .
C37 C -0.1089(8) 0.3520(7) -0.4372(5) 0.127(3) Uani 1 1 d . . .
H37A H -0.1957 0.3202 -0.4842 0.191 Uiso 1 1 calc R A .
H37B H -0.0686 0.3185 -0.4677 0.191 Uiso 1 1 calc R . .
H37C H -0.0812 0.4218 -0.4263 0.191 Uiso 1 1 calc R . .
C38 C 0.1524(3) 0.1814(3) -0.2179(3) 0.0427(9) Uani 1 1 d . A .
C39 C 0.2322(4) 0.2210(3) -0.2508(3) 0.0481(10) Uani 1 1 d . . .
H39 H 0.2757 0.2906 -0.2203 0.058 Uiso 1 1 calc R A .
C40 C 0.2492(4) 0.1596(4) -0.3286(4) 0.0537(11) Uani 1 1 d . A .
C41 C 0.1794(5) 0.0563(4) -0.3749(4) 0.0584(12) Uani 1 1 d . . .
H41 H 0.1871 0.0144 -0.4278 0.070 Uiso 1 1 calc R A .
C42 C 0.0981(4) 0.0132(3) -0.3450(3) 0.0534(11) Uani 1 1 d . A .
C43 C 0.0853(4) 0.0768(3) -0.2651(3) 0.0491(10) Uani 1 1 d . . .
H43 H 0.0322 0.0490 -0.2438 0.059 Uiso 1 1 calc R A .
C44 C 0.3350(6) 0.2041(5) -0.3638(5) 0.0804(16) Uani 1 1 d . . .
H44A H 0.3349 0.2694 -0.3611 0.121 Uiso 1 1 calc R A .
H44B H 0.3084 0.1602 -0.4349 0.121 Uiso 1 1 calc R . .
H44C H 0.4164 0.2109 -0.3178 0.121 Uiso 1 1 calc R . .
C45 C 0.0223(5) -0.0994(4) -0.3956(4) 0.0731(15) Uani 1 1 d . . .
H45A H 0.0676 -0.1324 -0.3577 0.110 Uiso 1 1 calc R A .
H45B H 0.0037 -0.1267 -0.4678 0.110 Uiso 1 1 calc R . .
H45C H -0.0525 -0.1104 -0.3932 0.110 Uiso 1 1 calc R . .
C46 C 0.1660(6) -0.0291(4) 0.1169(5) 0.0892(18) Uani 1 1 d DU . .
H46A H 0.1624 -0.0911 0.0712 0.107 Uiso 1 1 calc R A .
H46B H 0.0854 -0.0400 0.1092 0.107 Uiso 1 1 calc R . .
C47 C 0.2616(8) -0.0007(7) 0.2347(7) 0.150(3) Uani 1 1 d DU A .
H47A H 0.3425 0.0192 0.2419 0.180 Uiso 1 1 calc R . .
H47B H 0.2584 0.0584 0.2787 0.180 Uiso 1 1 calc R . .
C48 C 0.2494(10) -0.0782(8) 0.2783(9) 0.200(5) Uani 1 1 d DU . .
H48A H 0.2495 -0.1392 0.2344 0.240 Uiso 1 1 calc R A .
H48B H 0.1725 -0.0949 0.2786 0.240 Uiso 1 1 calc R . .
C49 C 0.3538(12) -0.0381(12) 0.3885(10) 0.294(9) Uani 1 1 d DU A .
H49A H 0.4217 -0.0526 0.3865 0.441 Uiso 1 1 calc R . .
H49B H 0.3289 -0.0699 0.4281 0.441 Uiso 1 1 calc R . .
H49C H 0.3778 0.0337 0.4217 0.441 Uiso 1 1 calc R . .
C50 C 0.1163(12) 0.3128(8) 0.1361(10) 0.0606(5) Uani 0.717(4) 1 d P A 1
H50A H 0.1370 0.3462 0.2082 0.091 Uiso 0.717(4) 1 calc PR A 1
H50B H 0.0300 0.2920 0.0907 0.091 Uiso 0.717(4) 1 calc PR A 1
H50C H 0.1606 0.3585 0.1176 0.091 Uiso 0.717(4) 1 calc PR A 1
C50' C 0.056(3) 0.115(2) 0.182(3) 0.0606(5) Uani 0.283(4) 1 d P A 2
H50D H 0.1106 0.1169 0.2489 0.091 Uiso 0.283(4) 1 calc PR A 2
H50E H 0.0044 0.0458 0.1334 0.091 Uiso 0.283(4) 1 calc PR A 2
H50F H 0.0060 0.1515 0.1911 0.091 Uiso 0.283(4) 1 calc PR A 2


_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
Pd2 N1 2.068(3) . ?
Pd2 N2 2.095(4) . ?
Pd2 C50 2.103(14) . ?
Pd2 Cl1' 2.207(9) . ?
Pd2 C50' 2.21(3) . ?
Pd2 Cl1 2.338(2) . ?
N1 C2 1.307(5) . ?
N1 C5 1.459(5) . ?
N2 C3 1.303(6) . ?
N2 C46 1.496(6) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.511(6) . ?
C3 C4 1.510(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.417(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.407(6) . ?
C6 C12 1.563(5) . ?
C7 C8 1.407(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(5) . ?
C8 C11 1.519(6) . ?
C9 C10 1.407(6) . ?
C9 H9 0.9300 . ?
C10 C29 1.558(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C21 1.535(6) . ?
C12 C13 1.555(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.408(6) . ?
C13 C18 1.409(6) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(7) . ?
C15 C19 1.528(7) . ?
C16 C17 1.420(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 C20 1.509(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.393(7) . ?
C21 C26 1.418(6) . ?
C22 C23 1.420(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(9) . ?
C23 C27 1.506(8) . ?
C24 C25 1.389(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(7) . ?
C25 C28 1.530(8) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C38 1.538(6) . ?
C29 C30 1.549(6) . ?
C29 H29 0.9800 . ?
C30 C31 1.409(6) . ?
C30 C35 1.409(6) . ?
C31 C32 1.408(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(9) . ?
C32 C36 1.518(8) . ?
C33 C34 1.408(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.420(7) . ?
C34 C37 1.533(9) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.398(6) . ?
C38 C43 1.401(6) . ?
C39 C40 1.410(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(7) . ?
C40 C44 1.511(7) . ?
C41 C42 1.397(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.414(6) . ?
C42 C45 1.516(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.568(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.481(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.495(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd2 N2 78.19(14) . . ?
N1 Pd2 C50 99.1(3) . . ?
N2 Pd2 C50 174.9(3) . . ?
N1 Pd2 Cl1' 94.91(17) . . ?
N2 Pd2 Cl1' 172.93(18) . . ?
C50 Pd2 Cl1' 7.2(5) . . ?
N1 Pd2 C50' 165.5(7) . . ?
N2 Pd2 C50' 87.4(7) . . ?
C50 Pd2 C50' 95.5(8) . . ?
Cl1' Pd2 C50' 99.5(7) . . ?
N1 Pd2 Cl1 175.16(11) . . ?
N2 Pd2 Cl1 98.05(12) . . ?
C50 Pd2 Cl1 84.5(3) . . ?
Cl1' Pd2 Cl1 88.92(16) . . ?
C50' Pd2 Cl1 11.6(8) . . ?
C2 N1 C5 120.1(3) . . ?
C2 N1 Pd2 116.2(3) . . ?
C5 N1 Pd2 123.7(2) . . ?
C3 N2 C46 121.1(4) . . ?
C3 N2 Pd2 114.9(3) . . ?
C46 N2 Pd2 124.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 124.9(4) . . ?
N1 C2 C3 114.8(4) . . ?
C1 C2 C3 120.2(4) . . ?
N2 C3 C4 126.1(5) . . ?
N2 C3 C2 115.7(4) . . ?
C4 C3 C2 118.1(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 121.9(3) . . ?
C10 C5 N1 121.1(3) . . ?
C6 C5 N1 116.7(3) . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 C12 122.4(3) . . ?
C5 C6 C12 120.8(3) . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C11 120.5(4) . . ?
C7 C8 C11 120.7(4) . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 118.5(3) . . ?
C9 C10 C29 119.8(4) . . ?
C5 C10 C29 121.7(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C12 C13 111.5(3) . . ?
C21 C12 C6 111.9(3) . . ?
C13 C12 C6 113.4(3) . . ?
C21 C12 H12 106.5 . . ?
C13 C12 H12 106.5 . . ?
C6 C12 H12 106.5 . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C12 122.2(4) . . ?
C18 C13 C12 118.8(4) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C19 121.9(4) . . ?
C14 C15 C19 120.2(5) . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C20 121.0(5) . . ?
C16 C17 C20 120.8(4) . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 C12 121.5(4) . . ?
C26 C21 C12 119.7(4) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 116.5(5) . . ?
C24 C23 C27 122.4(5) . . ?
C22 C23 C27 121.0(5) . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 119.0(5) . . ?
C24 C25 C28 122.0(5) . . ?
C26 C25 C28 119.0(6) . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C29 C30 111.7(3) . . ?
C38 C29 C10 112.5(3) . . ?
C30 C29 C10 112.0(3) . . ?
C38 C29 H29 106.7 . . ?
C30 C29 H29 106.7 . . ?
C10 C29 H29 106.7 . . ?
C31 C30 C35 117.6(4) . . ?
C31 C30 C29 118.0(4) . . ?
C35 C30 C29 124.3(4) . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C36 120.7(5) . . ?
C31 C32 C36 121.1(6) . . ?
C32 C33 C34 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.4(5) . . ?
C33 C34 C37 121.3(5) . . ?
C35 C34 C37 121.3(5) . . ?
C30 C35 C34 122.4(5) . . ?
C30 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.8(4) . . ?
C39 C38 C29 122.7(4) . . ?
C43 C38 C29 118.4(4) . . ?
C38 C39 C40 122.6(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 116.9(4) . . ?
C41 C40 C44 121.3(4) . . ?
C39 C40 C44 121.8(4) . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 C45 122.5(4) . . ?
C43 C42 C45 118.7(4) . . ?
C38 C43 C42 120.2(4) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 C47 109.0(5) . . ?
N2 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
N2 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 118.1(7) . . ?
C48 C47 H47A 107.8 . . ?
C46 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C47 C48 C49 109.4(9) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Pd2 C50 H50A 109.5 . . ?
Pd2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Pd2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Pd2 C50' H50D 109.5 . . ?
Pd2 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
Pd2 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 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
N2 Pd2 N1 C2 3.7(3) . . . . ?
C50 Pd2 N1 C2 -172.0(5) . . . . ?
Cl1' Pd2 N1 C2 -177.9(3) . . . . ?
C50' Pd2 N1 C2 9(4) . . . . ?
Cl1 Pd2 N1 C2 -35.7(14) . . . . ?
N2 Pd2 N1 C5 -175.0(3) . . . . ?
C50 Pd2 N1 C5 9.3(5) . . . . ?
Cl1' Pd2 N1 C5 3.4(3) . . . . ?
C50' Pd2 N1 C5 -170(4) . . . . ?
Cl1 Pd2 N1 C5 145.7(11) . . . . ?
N1 Pd2 N2 C3 -3.9(3) . . . . ?
C50 Pd2 N2 C3 54(4) . . . . ?
Cl1' Pd2 N2 C3 -17(2) . . . . ?
C50' Pd2 N2 C3 177.5(10) . . . . ?
Cl1 Pd2 N2 C3 173.0(3) . . . . ?
N1 Pd2 N2 C46 174.1(4) . . . . ?
C50 Pd2 N2 C46 -128(3) . . . . ?
Cl1' Pd2 N2 C46 161.1(18) . . . . ?
C50' Pd2 N2 C46 -4.5(10) . . . . ?
Cl1 Pd2 N2 C46 -9.0(4) . . . . ?
C5 N1 C2 C1 -2.2(6) . . . . ?
Pd2 N1 C2 C1 179.1(3) . . . . ?
C5 N1 C2 C3 175.8(3) . . . . ?
Pd2 N1 C2 C3 -2.9(5) . . . . ?
C46 N2 C3 C4 3.2(8) . . . . ?
Pd2 N2 C3 C4 -178.8(5) . . . . ?
C46 N2 C3 C2 -174.5(4) . . . . ?
Pd2 N2 C3 C2 3.5(5) . . . . ?
N1 C2 C3 N2 -0.5(6) . . . . ?
C1 C2 C3 N2 177.6(4) . . . . ?
N1 C2 C3 C4 -178.3(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 N1 C5 C10 90.8(5) . . . . ?
Pd2 N1 C5 C10 -90.5(4) . . . . ?
C2 N1 C5 C6 -95.5(4) . . . . ?
Pd2 N1 C5 C6 83.1(4) . . . . ?
C10 C5 C6 C7 -3.3(5) . . . . ?
N1 C5 C6 C7 -176.9(3) . . . . ?
C10 C5 C6 C12 175.0(3) . . . . ?
N1 C5 C6 C12 1.4(5) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C12 C6 C7 C8 -176.4(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C11 178.3(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C11 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C5 -0.1(6) . . . . ?
C8 C9 C10 C29 177.4(3) . . . . ?
C6 C5 C10 C9 2.5(5) . . . . ?
N1 C5 C10 C9 175.8(3) . . . . ?
C6 C5 C10 C29 -175.0(3) . . . . ?
N1 C5 C10 C29 -1.7(5) . . . . ?
C7 C6 C12 C21 -103.5(4) . . . . ?
C5 C6 C12 C21 78.3(5) . . . . ?
C7 C6 C12 C13 23.8(5) . . . . ?
C5 C6 C12 C13 -154.4(4) . . . . ?
C21 C12 C13 C14 5.3(6) . . . . ?
C6 C12 C13 C14 -122.2(4) . . . . ?
C21 C12 C13 C18 -174.8(4) . . . . ?
C6 C12 C13 C18 57.7(5) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C13 C14 C15 C19 179.8(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C19 C15 C16 C17 179.4(5) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C15 C16 C17 C20 -177.7(5) . . . . ?
C16 C17 C18 C13 0.9(7) . . . . ?
C20 C17 C18 C13 179.3(5) . . . . ?
C14 C13 C18 C17 -1.7(7) . . . . ?
C12 C13 C18 C17 178.4(4) . . . . ?
C13 C12 C21 C22 -76.0(5) . . . . ?
C6 C12 C21 C22 52.3(5) . . . . ?
C13 C12 C21 C26 100.2(5) . . . . ?
C6 C12 C21 C26 -131.5(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C12 C21 C22 C23 176.2(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C21 C22 C23 C27 179.6(5) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C27 C23 C24 C25 -179.0(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C23 C24 C25 C28 -179.3(5) . . . . ?
C24 C25 C26 C21 0.5(7) . . . . ?
C28 C25 C26 C21 178.7(5) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C12 C21 C26 C25 -176.3(4) . . . . ?
C9 C10 C29 C38 95.3(4) . . . . ?
C5 C10 C29 C38 -87.3(4) . . . . ?
C9 C10 C29 C30 -31.6(5) . . . . ?
C5 C10 C29 C30 145.9(4) . . . . ?
C38 C29 C30 C31 162.2(4) . . . . ?
C10 C29 C30 C31 -70.5(5) . . . . ?
C38 C29 C30 C35 -20.7(6) . . . . ?
C10 C29 C30 C35 106.6(5) . . . . ?
C35 C30 C31 C32 -0.1(7) . . . . ?
C29 C30 C31 C32 177.2(4) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C30 C31 C32 C36 178.0(5) . . . . ?
C31 C32 C33 C34 0.0(9) . . . . ?
C36 C32 C33 C34 -178.1(7) . . . . ?
C32 C33 C34 C35 0.3(10) . . . . ?
C32 C33 C34 C37 179.4(7) . . . . ?
C31 C30 C35 C34 0.4(7) . . . . ?
C29 C30 C35 C34 -176.7(5) . . . . ?
C33 C34 C35 C30 -0.5(9) . . . . ?
C37 C34 C35 C30 -179.6(6) . . . . ?
C30 C29 C38 C39 81.1(5) . . . . ?
C10 C29 C38 C39 -45.9(5) . . . . ?
C30 C29 C38 C43 -94.4(5) . . . . ?
C10 C29 C38 C43 138.6(4) . . . . ?
C43 C38 C39 C40 -1.0(6) . . . . ?
C29 C38 C39 C40 -176.5(4) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
C38 C39 C40 C44 179.4(4) . . . . ?
C39 C40 C41 C42 -1.8(7) . . . . ?
C44 C40 C41 C42 -179.2(5) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C40 C41 C42 C45 -179.9(5) . . . . ?
C39 C38 C43 C42 -0.4(6) . . . . ?
C29 C38 C43 C42 175.3(4) . . . . ?
C41 C42 C43 C38 0.7(6) . . . . ?
C45 C42 C43 C38 -178.9(4) . . . . ?
C3 N2 C46 C47 94.4(7) . . . . ?
Pd2 N2 C46 C47 -83.5(7) . . . . ?
N2 C46 C47 C48 -173.7(10) . . . . ?
C46 C47 C48 C49 176.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_200103f
_database_code_depnum_ccdc_archive 'CCDC 2021537'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H41 Cl F4 N2 Pd'
_chemical_formula_weight         791.62

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.2300(9)
_cell_length_b                   22.710(2)
_cell_length_c                   18.1601(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.200(2)
_cell_angle_gamma                90.00
_cell_volume                     3805.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1892
_cell_measurement_theta_min      2.408
_cell_measurement_theta_max      27.428

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      1.382
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18471
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6696
_reflns_number_gt                2737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0007P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25397(6) 0.30412(2) 0.33287(3) 0.0613(2) Uani 1 1 d . . .
Cl1 Cl 0.4995(4) 0.2941(2) 0.3247(3) 0.0836(9) Uani 0.785(4) 1 d P A 1
Cl1' Cl 0.2815(9) 0.3378(7) 0.2192(8) 0.0836(9) Uani 0.215(4) 1 d P A 2
F1 F 0.7227(5) -0.0104(2) 0.3005(2) 0.1152(17) Uani 1 1 d . A .
F2 F -0.1745(5) 0.0503(2) 0.5463(3) 0.1106(16) Uani 1 1 d . A .
F3 F 0.8017(5) 0.5263(2) 0.5712(3) 0.132(2) Uani 1 1 d . A .
F4 F -0.1008(6) 0.3494(3) 0.7355(3) 0.163(2) Uani 1 1 d . A .
N1 N 0.2310(5) 0.2681(2) 0.4400(3) 0.0483(15) Uani 1 1 d . A .
N2 N 0.0329(5) 0.3078(2) 0.3492(3) 0.0543(15) Uani 1 1 d . A .
C1 C 0.0570(7) 0.2385(3) 0.5348(4) 0.069(2) Uani 1 1 d . A .
H1A H -0.0015 0.2041 0.5264 0.103 Uiso 1 1 calc R . .
H1B H 0.0020 0.2674 0.5608 0.103 Uiso 1 1 calc R . .
H1C H 0.1415 0.2280 0.5636 0.103 Uiso 1 1 calc R . .
C2 C 0.1024(7) 0.2634(3) 0.4623(4) 0.056(2) Uani 1 1 d . . .
C3 C -0.0107(7) 0.2872(3) 0.4095(4) 0.059(2) Uani 1 1 d . A .
C4 C -0.1668(7) 0.2840(3) 0.4342(4) 0.105(3) Uani 1 1 d . . .
H4A H -0.1752 0.3033 0.4809 0.157 Uiso 1 1 calc R A .
H4B H -0.1952 0.2435 0.4388 0.157 Uiso 1 1 calc R . .
H4C H -0.2287 0.3032 0.3984 0.157 Uiso 1 1 calc R . .
C5 C -0.0690(7) 0.3371(4) 0.2960(4) 0.085(3) Uani 1 1 d . . .
H5A H -0.1652 0.3207 0.3010 0.102 Uiso 1 1 calc R A .
H5B H -0.0379 0.3298 0.2462 0.102 Uiso 1 1 calc R . .
C6 C -0.0737(8) 0.4023(4) 0.3098(4) 0.110(3) Uani 1 1 d . A .
H6A H 0.0231 0.4184 0.3052 0.132 Uiso 1 1 calc R . .
H6B H -0.1043 0.4093 0.3598 0.132 Uiso 1 1 calc R . .
C7 C -0.1770(10) 0.4348(4) 0.2563(5) 0.130(4) Uani 1 1 d . . .
H7A H -0.1523 0.4248 0.2062 0.156 Uiso 1 1 calc R A .
H7B H -0.2753 0.4215 0.2643 0.156 Uiso 1 1 calc R . .
C8 C -0.1707(13) 0.4966(4) 0.2650(6) 0.216(7) Uani 1 1 d . A .
H8A H -0.2042 0.5071 0.3130 0.324 Uiso 1 1 calc R . .
H8B H -0.2312 0.5151 0.2281 0.324 Uiso 1 1 calc R . .
H8C H -0.0726 0.5098 0.2599 0.324 Uiso 1 1 calc R . .
C9 C 0.3544(6) 0.2490(3) 0.4865(4) 0.0495(19) Uani 1 1 d . . .
C10 C 0.4051(6) 0.1922(3) 0.4798(3) 0.0498(18) Uani 1 1 d . A .
C11 C 0.5249(6) 0.1754(3) 0.5247(3) 0.0538(19) Uani 1 1 d . . .
H11 H 0.5606 0.1372 0.5208 0.065 Uiso 1 1 calc R A .
C12 C 0.5914(6) 0.2136(3) 0.5744(3) 0.0543(19) Uani 1 1 d . A .
C13 C 0.5438(6) 0.2720(3) 0.5769(4) 0.061(2) Uani 1 1 d . . .
H13 H 0.5914 0.2990 0.6074 0.073 Uiso 1 1 calc R A .
C14 C 0.4224(6) 0.2904(3) 0.5326(3) 0.0527(19) Uani 1 1 d . A .
C15 C 0.7099(6) 0.1934(3) 0.6277(3) 0.068(2) Uani 1 1 d . . .
H15A H 0.7817 0.2237 0.6330 0.102 Uiso 1 1 calc R A .
H15B H 0.7543 0.1583 0.6091 0.102 Uiso 1 1 calc R . .
H15C H 0.6688 0.1852 0.6748 0.102 Uiso 1 1 calc R . .
C16 C 0.3293(7) 0.1491(3) 0.4259(3) 0.0516(18) Uani 1 1 d . . .
H16 H 0.2943 0.1732 0.3844 0.062 Uiso 1 1 calc R A .
C17 C 0.4333(7) 0.1047(3) 0.3933(4) 0.054(2) Uani 1 1 d . A .
C18 C 0.5320(8) 0.1235(3) 0.3427(4) 0.068(2) Uani 1 1 d . . .
H18 H 0.5327 0.1632 0.3299 0.082 Uiso 1 1 calc R A .
C19 C 0.6310(8) 0.0861(5) 0.3097(5) 0.084(3) Uani 1 1 d . A .
H19 H 0.6965 0.0995 0.2753 0.101 Uiso 1 1 calc R . .
C20 C 0.6260(9) 0.0282(5) 0.3310(5) 0.077(3) Uani 1 1 d . . .
C21 C 0.5307(10) 0.0071(4) 0.3789(5) 0.088(3) Uani 1 1 d . A .
H21 H 0.5287 -0.0328 0.3903 0.106 Uiso 1 1 calc R . .
C22 C 0.4344(8) 0.0462(4) 0.4117(4) 0.071(2) Uani 1 1 d . . .
H22 H 0.3703 0.0322 0.4464 0.085 Uiso 1 1 calc R A .
C23 C 0.1948(7) 0.1218(3) 0.4589(4) 0.055(2) Uani 1 1 d . A .
C24 C 0.1930(7) 0.1017(3) 0.5328(4) 0.067(2) Uani 1 1 d . . .
H24 H 0.2766 0.1046 0.5620 0.080 Uiso 1 1 calc R A .
C25 C 0.0710(8) 0.0783(3) 0.5616(4) 0.075(2) Uani 1 1 d . A .
H25 H 0.0693 0.0665 0.6106 0.090 Uiso 1 1 calc R . .
C26 C -0.0491(9) 0.0726(4) 0.5168(6) 0.078(3) Uani 1 1 d . . .
C27 C -0.0552(8) 0.0902(4) 0.4463(5) 0.086(3) Uani 1 1 d . A .
H27 H -0.1403 0.0865 0.4183 0.103 Uiso 1 1 calc R . .
C28 C 0.0708(8) 0.1146(3) 0.4156(4) 0.080(2) Uani 1 1 d . . .
H28 H 0.0704 0.1257 0.3663 0.096 Uiso 1 1 calc R A .
C29 C 0.3654(7) 0.3537(3) 0.5388(4) 0.058(2) Uani 1 1 d . . .
H29 H 0.3196 0.3627 0.4910 0.070 Uiso 1 1 calc R A .
C30 C 0.4863(8) 0.3994(3) 0.5496(5) 0.062(2) Uani 1 1 d . A .
C31 C 0.5776(9) 0.4120(3) 0.4930(5) 0.079(2) Uani 1 1 d . . .
H31 H 0.5681 0.3911 0.4491 0.095 Uiso 1 1 calc R A .
C32 C 0.6838(9) 0.4551(4) 0.4995(5) 0.089(3) Uani 1 1 d . A .
H32 H 0.7437 0.4641 0.4605 0.106 Uiso 1 1 calc R . .
C33 C 0.6968(10) 0.4836(4) 0.5649(6) 0.091(3) Uani 1 1 d . . .
C34 C 0.6114(11) 0.4738(4) 0.6225(5) 0.094(3) Uani 1 1 d . A .
H34 H 0.6235 0.4951 0.6659 0.112 Uiso 1 1 calc R . .
C35 C 0.5032(9) 0.4306(4) 0.6156(4) 0.083(3) Uani 1 1 d . . .
H35 H 0.4430 0.4227 0.6549 0.100 Uiso 1 1 calc R A .
C36 C 0.2418(8) 0.3544(3) 0.5949(5) 0.066(2) Uani 1 1 d . A .
C37 C 0.1146(9) 0.3843(3) 0.5769(5) 0.089(3) Uani 1 1 d . . .
H37 H 0.1067 0.4044 0.5323 0.107 Uiso 1 1 calc R A .
C38 C -0.0019(10) 0.3847(5) 0.6250(6) 0.123(4) Uani 1 1 d . A .
H38 H -0.0868 0.4053 0.6143 0.148 Uiso 1 1 calc R . .
C39 C 0.0156(11) 0.3529(5) 0.6891(6) 0.107(3) Uani 1 1 d . . .
C40 C 0.1365(10) 0.3232(4) 0.7099(4) 0.101(3) Uani 1 1 d . A .
H40 H 0.1430 0.3027 0.7542 0.121 Uiso 1 1 calc R . .
C41 C 0.2493(9) 0.3251(3) 0.6616(5) 0.078(2) Uani 1 1 d . . .
H41 H 0.3348 0.3057 0.6744 0.093 Uiso 1 1 calc R A .
C42 C 0.2356(12) 0.3371(7) 0.2252(7) 0.0836(9) Uani 0.785(4) 1 d P A 1
H42A H 0.1783 0.3106 0.1954 0.125 Uiso 0.785(4) 1 calc PR A 1
H42B H 0.3303 0.3408 0.2048 0.125 Uiso 0.785(4) 1 calc PR A 1
H42C H 0.1897 0.3750 0.2260 0.125 Uiso 0.785(4) 1 calc PR A 1
C42' C 0.475(6) 0.305(3) 0.311(4) 0.0836(9) Uani 0.215(4) 1 d P A 2
H42D H 0.4887 0.3055 0.2590 0.125 Uiso 0.215(4) 1 calc PR A 2
H42E H 0.5199 0.2703 0.3318 0.125 Uiso 0.215(4) 1 calc PR A 2
H42F H 0.5189 0.3393 0.3330 0.125 Uiso 0.215(4) 1 calc PR A 2


_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 N2 2.070(5) . ?
Pd1 C42' 2.09(6) . ?
Pd1 C42 2.098(12) . ?
Pd1 N1 2.126(5) . ?
Pd1 Cl1' 2.221(14) . ?
Pd1 Cl1 2.285(4) . ?
F1 C20 1.376(9) . ?
F2 C26 1.382(8) . ?
F3 C33 1.373(9) . ?
F4 C39 1.381(9) . ?
N1 C2 1.266(7) . ?
N1 C9 1.468(7) . ?
N2 C3 1.264(7) . ?
N2 C5 1.491(7) . ?
C1 C2 1.502(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.502(8) . ?
C3 C4 1.519(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.503(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.534(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.415(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.378(8) . ?
C9 C14 1.399(7) . ?
C10 C11 1.413(7) . ?
C10 C16 1.543(7) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(8) . ?
C12 C15 1.518(7) . ?
C13 C14 1.427(7) . ?
C13 H13 0.9300 . ?
C14 C29 1.536(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.520(8) . ?
C16 C23 1.522(8) . ?
C16 H16 0.9800 . ?
C17 C22 1.371(8) . ?
C17 C18 1.376(9) . ?
C18 C19 1.394(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(10) . ?
C21 C22 1.397(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.385(8) . ?
C23 C24 1.417(8) . ?
C24 C25 1.360(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.341(10) . ?
C27 C28 1.413(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.533(8) . ?
C29 C36 1.545(9) . ?
C29 H29 0.9800 . ?
C30 C31 1.374(9) . ?
C30 C35 1.398(9) . ?
C31 C32 1.389(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.342(11) . ?
C34 C35 1.403(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.383(9) . ?
C36 C37 1.390(8) . ?
C37 C38 1.400(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.351(10) . ?
C40 C41 1.376(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 C42' 176.2(17) . . ?
N2 Pd1 C42 93.4(3) . . ?
C42' Pd1 C42 83.2(17) . . ?
N2 Pd1 N1 76.5(2) . . ?
C42' Pd1 N1 107.0(16) . . ?
C42 Pd1 N1 169.5(3) . . ?
N2 Pd1 Cl1' 104.6(3) . . ?
C42' Pd1 Cl1' 72.0(16) . . ?
C42 Pd1 Cl1' 11.2(4) . . ?
N1 Pd1 Cl1' 177.4(4) . . ?
N2 Pd1 Cl1 174.36(19) . . ?
C42' Pd1 Cl1 9.4(17) . . ?
C42 Pd1 Cl1 92.0(3) . . ?
N1 Pd1 Cl1 98.02(17) . . ?
Cl1' Pd1 Cl1 80.8(3) . . ?
C2 N1 C9 120.9(5) . . ?
C2 N1 Pd1 115.9(4) . . ?
C9 N1 Pd1 123.2(4) . . ?
C3 N2 C5 121.3(6) . . ?
C3 N2 Pd1 116.3(4) . . ?
C5 N2 Pd1 122.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.3(6) . . ?
N1 C2 C3 114.2(6) . . ?
C1 C2 C3 119.5(6) . . ?
N2 C3 C2 117.1(6) . . ?
N2 C3 C4 126.4(6) . . ?
C2 C3 C4 116.5(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.7(6) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 112.8(7) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 112.5(8) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 122.1(6) . . ?
C10 C9 N1 119.1(6) . . ?
C14 C9 N1 118.7(6) . . ?
C9 C10 C11 117.8(6) . . ?
C9 C10 C16 120.0(6) . . ?
C11 C10 C16 122.2(6) . . ?
C12 C11 C10 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 C15 121.9(6) . . ?
C13 C12 C15 119.3(6) . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 C29 121.5(6) . . ?
C13 C14 C29 119.9(6) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C23 114.2(6) . . ?
C17 C16 C10 112.8(5) . . ?
C23 C16 C10 111.7(5) . . ?
C17 C16 H16 105.8 . . ?
C23 C16 H16 105.8 . . ?
C10 C16 H16 105.8 . . ?
C22 C17 C18 117.6(7) . . ?
C22 C17 C16 123.4(7) . . ?
C18 C17 C16 119.1(7) . . ?
C17 C18 C19 123.1(8) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 116.0(8) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C21 C20 C19 123.6(9) . . ?
C21 C20 F1 118.3(10) . . ?
C19 C20 F1 118.1(9) . . ?
C20 C21 C22 118.8(9) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 120.9(8) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 C23 C24 118.2(7) . . ?
C28 C23 C16 119.7(7) . . ?
C24 C23 C16 122.0(6) . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.4(8) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 123.9(9) . . ?
C27 C26 F2 117.4(8) . . ?
C25 C26 F2 118.7(9) . . ?
C26 C27 C28 118.3(8) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 120.0(7) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C14 113.1(6) . . ?
C30 C29 C36 117.0(6) . . ?
C14 C29 C36 108.5(6) . . ?
C30 C29 H29 105.8 . . ?
C14 C29 H29 105.8 . . ?
C36 C29 H29 105.8 . . ?
C31 C30 C35 118.5(8) . . ?
C31 C30 C29 120.1(8) . . ?
C35 C30 C29 121.4(8) . . ?
C30 C31 C32 121.8(8) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 117.4(10) . . ?
C33 C32 H32 121.3 . . ?
C31 C32 H32 121.3 . . ?
C34 C33 C32 124.1(10) . . ?
C34 C33 F3 118.5(11) . . ?
C32 C33 F3 117.4(11) . . ?
C33 C34 C35 118.4(9) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C30 C35 C34 119.8(9) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C41 C36 C37 117.9(8) . . ?
C41 C36 C29 123.2(7) . . ?
C37 C36 C29 118.8(8) . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 116.6(9) . . ?
C39 C38 H38 121.7 . . ?
C37 C38 H38 121.7 . . ?
C40 C39 C38 125.5(10) . . ?
C40 C39 F4 116.7(11) . . ?
C38 C39 F4 117.8(10) . . ?
C39 C40 C41 115.9(9) . . ?
C39 C40 H40 122.0 . . ?
C41 C40 H40 122.0 . . ?
C40 C41 C36 123.3(8) . . ?
C40 C41 H41 118.4 . . ?
C36 C41 H41 118.4 . . ?
Pd1 C42 H42A 109.5 . . ?
Pd1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Pd1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Pd1 C42' H42D 109.5 . . ?
Pd1 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
Pd1 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 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
N2 Pd1 N1 C2 2.5(5) . . . . ?
C42' Pd1 N1 C2 -179(2) . . . . ?
C42 Pd1 N1 C2 -13(3) . . . . ?
Cl1' Pd1 N1 C2 -112(6) . . . . ?
Cl1 Pd1 N1 C2 -176.2(5) . . . . ?
N2 Pd1 N1 C9 -177.9(5) . . . . ?
C42' Pd1 N1 C9 1(2) . . . . ?
C42 Pd1 N1 C9 166(2) . . . . ?
Cl1' Pd1 N1 C9 67(6) . . . . ?
Cl1 Pd1 N1 C9 3.4(5) . . . . ?
C42' Pd1 N2 C3 -158(31) . . . . ?
C42 Pd1 N2 C3 175.5(7) . . . . ?
N1 Pd1 N2 C3 -1.7(5) . . . . ?
Cl1' Pd1 N2 C3 175.9(7) . . . . ?
Cl1 Pd1 N2 C3 12(2) . . . . ?
C42' Pd1 N2 C5 17(31) . . . . ?
C42 Pd1 N2 C5 -9.2(7) . . . . ?
N1 Pd1 N2 C5 173.6(5) . . . . ?
Cl1' Pd1 N2 C5 -8.8(7) . . . . ?
Cl1 Pd1 N2 C5 -173.0(18) . . . . ?
C9 N1 C2 C1 -0.7(10) . . . . ?
Pd1 N1 C2 C1 178.8(5) . . . . ?
C9 N1 C2 C3 177.6(5) . . . . ?
Pd1 N1 C2 C3 -2.9(7) . . . . ?
C5 N2 C3 C2 -174.6(6) . . . . ?
Pd1 N2 C3 C2 0.7(8) . . . . ?
C5 N2 C3 C4 5.5(11) . . . . ?
Pd1 N2 C3 C4 -179.1(5) . . . . ?
N1 C2 C3 N2 1.5(9) . . . . ?
C1 C2 C3 N2 179.9(6) . . . . ?
N1 C2 C3 C4 -178.6(6) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C3 N2 C5 C6 91.8(8) . . . . ?
Pd1 N2 C5 C6 -83.2(7) . . . . ?
N2 C5 C6 C7 179.9(7) . . . . ?
C5 C6 C7 C8 -174.4(10) . . . . ?
C2 N1 C9 C10 91.6(8) . . . . ?
Pd1 N1 C9 C10 -87.9(7) . . . . ?
C2 N1 C9 C14 -92.4(8) . . . . ?
Pd1 N1 C9 C14 88.1(6) . . . . ?
C14 C9 C10 C11 3.5(10) . . . . ?
N1 C9 C10 C11 179.3(5) . . . . ?
C14 C9 C10 C16 -177.7(6) . . . . ?
N1 C9 C10 C16 -1.8(9) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C16 C10 C11 C12 -178.6(6) . . . . ?
C10 C11 C12 C13 -4.1(10) . . . . ?
C10 C11 C12 C15 173.7(6) . . . . ?
C11 C12 C13 C14 4.4(10) . . . . ?
C15 C12 C13 C14 -173.4(6) . . . . ?
C10 C9 C14 C13 -3.2(10) . . . . ?
N1 C9 C14 C13 -179.0(5) . . . . ?
C10 C9 C14 C29 179.4(6) . . . . ?
N1 C9 C14 C29 3.6(9) . . . . ?
C12 C13 C14 C9 -0.9(10) . . . . ?
C12 C13 C14 C29 176.6(6) . . . . ?
C9 C10 C16 C17 148.3(6) . . . . ?
C11 C10 C16 C17 -32.9(8) . . . . ?
C9 C10 C16 C23 -81.5(7) . . . . ?
C11 C10 C16 C23 97.3(7) . . . . ?
C23 C16 C17 C22 -20.3(9) . . . . ?
C10 C16 C17 C22 108.7(7) . . . . ?
C23 C16 C17 C18 159.8(6) . . . . ?
C10 C16 C17 C18 -71.2(8) . . . . ?
C22 C17 C18 C19 0.4(10) . . . . ?
C16 C17 C18 C19 -179.7(6) . . . . ?
C17 C18 C19 C20 -0.5(11) . . . . ?
C18 C19 C20 C21 1.7(12) . . . . ?
C18 C19 C20 F1 -179.3(6) . . . . ?
C19 C20 C21 C22 -2.7(13) . . . . ?
F1 C20 C21 C22 178.4(6) . . . . ?
C18 C17 C22 C21 -1.3(10) . . . . ?
C16 C17 C22 C21 178.8(6) . . . . ?
C20 C21 C22 C17 2.4(12) . . . . ?
C17 C16 C23 C28 -91.3(7) . . . . ?
C10 C16 C23 C28 139.2(6) . . . . ?
C17 C16 C23 C24 86.9(8) . . . . ?
C10 C16 C23 C24 -42.6(9) . . . . ?
C28 C23 C24 C25 -2.9(11) . . . . ?
C16 C23 C24 C25 178.9(6) . . . . ?
C23 C24 C25 C26 2.4(11) . . . . ?
C24 C25 C26 C27 -2.0(13) . . . . ?
C24 C25 C26 F2 -178.3(7) . . . . ?
C25 C26 C27 C28 2.0(14) . . . . ?
F2 C26 C27 C28 178.4(6) . . . . ?
C24 C23 C28 C27 2.9(11) . . . . ?
C16 C23 C28 C27 -178.9(7) . . . . ?
C26 C27 C28 C23 -2.5(12) . . . . ?
C9 C14 C29 C30 -144.9(7) . . . . ?
C13 C14 C29 C30 37.7(9) . . . . ?
C9 C14 C29 C36 83.5(7) . . . . ?
C13 C14 C29 C36 -93.9(7) . . . . ?
C14 C29 C30 C31 69.9(8) . . . . ?
C36 C29 C30 C31 -162.9(6) . . . . ?
C14 C29 C30 C35 -112.5(7) . . . . ?
C36 C29 C30 C35 14.8(9) . . . . ?
C35 C30 C31 C32 -0.9(11) . . . . ?
C29 C30 C31 C32 176.8(6) . . . . ?
C30 C31 C32 C33 1.7(11) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C31 C32 C33 F3 -179.9(6) . . . . ?
C32 C33 C34 C35 1.3(14) . . . . ?
F3 C33 C34 C35 179.3(6) . . . . ?
C31 C30 C35 C34 0.3(10) . . . . ?
C29 C30 C35 C34 -177.4(7) . . . . ?
C33 C34 C35 C30 -0.4(12) . . . . ?
C30 C29 C36 C41 -85.5(8) . . . . ?
C14 C29 C36 C41 43.9(9) . . . . ?
C30 C29 C36 C37 96.6(8) . . . . ?
C14 C29 C36 C37 -133.9(7) . . . . ?
C41 C36 C37 C38 0.1(12) . . . . ?
C29 C36 C37 C38 178.0(7) . . . . ?
C36 C37 C38 C39 -1.6(14) . . . . ?
C37 C38 C39 C40 2.0(16) . . . . ?
C37 C38 C39 F4 -176.0(7) . . . . ?
C38 C39 C40 C41 -0.7(15) . . . . ?
F4 C39 C40 C41 177.3(8) . . . . ?
C39 C40 C41 C36 -1.0(13) . . . . ?
C37 C36 C41 C40 1.3(12) . . . . ?
C29 C36 C41 C40 -176.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_191017d
_database_code_depnum_ccdc_archive 'CCDC 2021536'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 Cl N2 Pd'
_chemical_formula_weight         719.65

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.2731(15)
_cell_length_b                   12.4890(11)
_cell_length_c                   21.4769(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.871(5)
_cell_angle_gamma                90.00
_cell_volume                     3657.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4634
_cell_measurement_theta_min      2.502
_cell_measurement_theta_max      27.891

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      1.269
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16849
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6428
_reflns_number_gt                3821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0361P)²+3.7774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6428
_refine_ls_number_parameters     439
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30360(3) 0.50235(4) 0.36009(2) 0.04655(14) Uani 1 1 d . . .
Cl1 Cl 0.3975(3) 0.3509(4) 0.3980(2) 0.0816(13) Uani 0.608(6) 1 d P A 1
Cl1' Cl 0.2834(9) 0.4698(8) 0.2490(6) 0.0467(16) Uani 0.392(6) 1 d P A 2
N1 N 0.2226(2) 0.6433(3) 0.3261(2) 0.0284(9) Uani 1 1 d . A .
N2 N 0.3140(3) 0.5400(4) 0.4608(2) 0.0529(12) Uani 1 1 d D A .
C1 C 0.1663(4) 0.7886(4) 0.3677(3) 0.0479(14) Uani 1 1 d . A .
H1A H 0.1398 0.8180 0.3169 0.072 Uiso 1 1 calc R . .
H1B H 0.2119 0.8385 0.4081 0.072 Uiso 1 1 calc R . .
H1C H 0.1141 0.7752 0.3708 0.072 Uiso 1 1 calc R . .
C2 C 0.2184(3) 0.6852(4) 0.3791(3) 0.0347(12) Uani 1 1 d . . .
C3 C 0.2700(4) 0.6264(5) 0.4549(3) 0.0497(14) Uani 1 1 d . A .
C4 C 0.2690(6) 0.6728(5) 0.5191(4) 0.090(2) Uani 1 1 d . . .
H4A H 0.3146 0.6344 0.5674 0.135 Uiso 1 1 calc R A .
H4B H 0.2043 0.6667 0.5044 0.135 Uiso 1 1 calc R . .
H4C H 0.2875 0.7469 0.5266 0.135 Uiso 1 1 calc R . .
C5 C 0.1795(3) 0.6966(3) 0.2522(2) 0.0271(10) Uani 1 1 d . . .
C6 C 0.2379(3) 0.7657(3) 0.2458(3) 0.0295(11) Uani 1 1 d . A .
C7 C 0.1940(3) 0.8191(4) 0.1755(3) 0.0351(12) Uani 1 1 d . . .
H7 H 0.2318 0.8652 0.1700 0.042 Uiso 1 1 calc R A .
C8 C 0.0953(3) 0.8067(4) 0.1124(3) 0.0369(12) Uani 1 1 d . A .
C9 C 0.0420(3) 0.7322(3) 0.1193(3) 0.0337(11) Uani 1 1 d . . .
H9 H -0.0232 0.7202 0.0764 0.040 Uiso 1 1 calc R A .
C10 C 0.0826(3) 0.6745(3) 0.1885(3) 0.0284(11) Uani 1 1 d . A .
C11 C 0.0493(4) 0.8686(4) 0.0366(3) 0.0563(16) Uani 1 1 d . . .
H11A H 0.0522 0.8266 0.0006 0.084 Uiso 1 1 calc R A .
H11B H 0.0843 0.9344 0.0478 0.084 Uiso 1 1 calc R . .
H11C H -0.0180 0.8840 0.0132 0.084 Uiso 1 1 calc R . .
C12 C 0.3463(3) 0.7801(4) 0.3153(3) 0.0333(11) Uani 1 1 d . . .
H12 H 0.3685 0.7112 0.3431 0.040 Uiso 1 1 calc R A .
C13 C 0.4079(3) 0.8008(4) 0.2872(3) 0.0371(12) Uani 1 1 d . A .
C14 C 0.4165(4) 0.7189(5) 0.2486(4) 0.0604(17) Uani 1 1 d . . .
H14 H 0.3853 0.6540 0.2409 0.072 Uiso 1 1 calc R A .
C15 C 0.4703(5) 0.7311(5) 0.2211(4) 0.075(2) Uani 1 1 d . A .
H15 H 0.4751 0.6749 0.1952 0.090 Uiso 1 1 calc R . .
C16 C 0.5164(4) 0.8261(6) 0.2320(4) 0.0667(18) Uani 1 1 d . . .
H16 H 0.5526 0.8350 0.2136 0.080 Uiso 1 1 calc R A .
C17 C 0.5089(4) 0.9071(6) 0.2700(4) 0.0714(19) Uani 1 1 d . A .
H17 H 0.5409 0.9715 0.2780 0.086 Uiso 1 1 calc R . .
C18 C 0.4543(4) 0.8956(4) 0.2971(3) 0.0557(15) Uani 1 1 d . . .
H18 H 0.4491 0.9526 0.3221 0.067 Uiso 1 1 calc R A .
C19 C 0.3601(3) 0.8612(4) 0.3739(3) 0.0392(12) Uani 1 1 d . A .
C20 C 0.3169(3) 0.9615(4) 0.3510(3) 0.0461(14) Uani 1 1 d . . .
H20 H 0.2795 0.9809 0.2981 0.055 Uiso 1 1 calc R A .
C21 C 0.3282(4) 1.0339(5) 0.4051(4) 0.0646(18) Uani 1 1 d . A .
H21 H 0.2991 1.1011 0.3886 0.078 Uiso 1 1 calc R . .
C22 C 0.3824(4) 1.0056(6) 0.4828(4) 0.0742(19) Uani 1 1 d . . .
H22 H 0.3902 1.0541 0.5191 0.089 Uiso 1 1 calc R A .
C23 C 0.4256(4) 0.9065(6) 0.5079(4) 0.0683(18) Uani 1 1 d . A .
H23 H 0.4616 0.8877 0.5608 0.082 Uiso 1 1 calc R . .
C24 C 0.4150(4) 0.8342(5) 0.4536(3) 0.0511(15) Uani 1 1 d . . .
H24 H 0.4448 0.7673 0.4706 0.061 Uiso 1 1 calc R A .
C25 C 0.0248(3) 0.5864(4) 0.1932(3) 0.0345(12) Uani 1 1 d . . .
H25 H 0.0733 0.5329 0.2302 0.041 Uiso 1 1 calc R A .
C26 C -0.0253(3) 0.6245(4) 0.2279(3) 0.0370(12) Uani 1 1 d . A .
C27 C -0.0754(4) 0.7205(5) 0.2056(3) 0.0530(15) Uani 1 1 d . . .
H27 H -0.0780 0.7640 0.1692 0.064 Uiso 1 1 calc R A .
C28 C -0.1222(4) 0.7529(6) 0.2371(4) 0.0716(19) Uani 1 1 d . A .
H28 H -0.1554 0.8179 0.2220 0.086 Uiso 1 1 calc R . .
C29 C -0.1190(6) 0.6896(8) 0.2895(5) 0.091(3) Uani 1 1 d . . .
H29 H -0.1500 0.7114 0.3107 0.109 Uiso 1 1 calc R A .
C30 C -0.0709(6) 0.5940(7) 0.3118(4) 0.089(2) Uani 1 1 d . A .
H30 H -0.0697 0.5505 0.3476 0.107 Uiso 1 1 calc R . .
C31 C -0.0236(4) 0.5615(5) 0.2812(3) 0.0613(17) Uani 1 1 d . . .
H31 H 0.0096 0.4964 0.2968 0.074 Uiso 1 1 calc R A .
C32 C -0.0436(4) 0.5294(3) 0.1147(3) 0.0338(12) Uani 1 1 d . A .
C33 C -0.0028(5) 0.4579(4) 0.0931(4) 0.0643(17) Uani 1 1 d . . .
H33 H 0.0638 0.4427 0.1287 0.077 Uiso 1 1 calc R A .
C34 C -0.0578(7) 0.4087(5) 0.0208(5) 0.086(2) Uani 1 1 d . A .
H34 H -0.0286 0.3601 0.0082 0.103 Uiso 1 1 calc R . .
C35 C -0.1542(7) 0.4310(7) -0.0319(4) 0.089(3) Uani 1 1 d . . .
H35 H -0.1907 0.3995 -0.0816 0.107 Uiso 1 1 calc R A .
C36 C -0.1988(5) 0.4993(7) -0.0132(4) 0.087(2) Uani 1 1 d . A .
H36 H -0.2658 0.5127 -0.0491 0.104 Uiso 1 1 calc R . .
C37 C -0.1423(4) 0.5486(5) 0.0606(3) 0.0599(16) Uani 1 1 d . . .
H37 H -0.1723 0.5957 0.0734 0.072 Uiso 1 1 calc R A .
C38 C 0.3667(5) 0.4722(5) 0.5310(3) 0.093(2) Uani 1 1 d DU . .
H38A H 0.3704 0.5094 0.5725 0.111 Uiso 0.594(8) 1 calc PR A 1
H38B H 0.4333 0.4624 0.5490 0.111 Uiso 0.594(8) 1 calc PR A 1
H38C H 0.3990 0.5137 0.5792 0.111 Uiso 0.406(8) 1 d PR A 2
H38D H 0.4149 0.4277 0.5340 0.111 Uiso 0.406(8) 1 d PR A 2
C39 C 0.3213(10) 0.3633(8) 0.5193(9) 0.113(5) Uani 0.594(8) 1 d PDU A 1
H39A H 0.3701 0.3137 0.5592 0.136 Uiso 0.594(8) 1 calc PR A 1
H39B H 0.2953 0.3350 0.4678 0.136 Uiso 0.594(8) 1 calc PR A 1
C40 C 0.2394(9) 0.3783(13) 0.5261(8) 0.120(4) Uani 0.594(8) 1 d PDU A 1
H40A H 0.2044 0.4439 0.4992 0.144 Uiso 0.594(8) 1 calc PR A 1
H40B H 0.1934 0.3195 0.4995 0.144 Uiso 0.594(8) 1 calc PR A 1
C41 C 0.2754(11) 0.3836(14) 0.6108(9) 0.138(5) Uani 0.594(8) 1 d PDU A 1
H41A H 0.3046 0.3164 0.6364 0.207 Uiso 0.594(8) 1 calc PR A 1
H41B H 0.2210 0.3982 0.6111 0.207 Uiso 0.594(8) 1 calc PR A 1
H41C H 0.3232 0.4396 0.6383 0.207 Uiso 0.594(8) 1 calc PR A 1
C42 C 0.286(2) 0.480(2) 0.2629(15) 0.0467(16) Uani 0.608(6) 1 d P A 1
H42A H 0.2347 0.5250 0.2224 0.070 Uiso 0.608(6) 1 calc PR A 1
H42B H 0.2693 0.4060 0.2471 0.070 Uiso 0.608(6) 1 calc PR A 1
H42C H 0.3462 0.4963 0.2712 0.070 Uiso 0.608(6) 1 calc PR A 1
C39' C 0.2806(11) 0.4057(17) 0.5161(13) 0.113(5) Uani 0.406(8) 1 d PD A 2
H39C H 0.2352 0.4536 0.5145 0.136 Uiso 0.406(8) 1 calc PR A 2
H39D H 0.2455 0.3710 0.4650 0.136 Uiso 0.406(8) 1 calc PR A 2
C40' C 0.3153(13) 0.3203(14) 0.5796(12) 0.120(4) Uani 0.406(8) 1 d PD A 2
H40C H 0.3266 0.2540 0.5627 0.144 Uiso 0.406(8) 1 calc PR A 2
H40D H 0.3775 0.3429 0.6278 0.144 Uiso 0.406(8) 1 calc PR A 2
C41' C 0.2455(15) 0.299(2) 0.5970(14) 0.138(5) Uani 0.406(8) 1 d PD A 2
H41D H 0.2246 0.3656 0.6046 0.207 Uiso 0.406(8) 1 calc PR A 2
H41E H 0.2773 0.2565 0.6440 0.207 Uiso 0.406(8) 1 calc PR A 2
H41F H 0.1895 0.2610 0.5536 0.207 Uiso 0.406(8) 1 calc PR A 2
C42' C 0.384(2) 0.363(2) 0.4159(17) 0.0816(13) Uani 0.392(6) 1 d P A 2
H42D H 0.3914 0.3244 0.3814 0.122 Uiso 0.392(6) 1 calc PR A 2
H42E H 0.3492 0.3190 0.4284 0.122 Uiso 0.392(6) 1 calc PR A 2
H42F H 0.4469 0.3812 0.4635 0.122 Uiso 0.392(6) 1 calc PR A 2


_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 C42 1.94(2) . ?
Pd1 N1 2.082(4) . ?
Pd1 C42' 2.08(2) . ?
Pd1 N2 2.110(5) . ?
Pd1 Cl1' 2.226(8) . ?
Pd1 Cl1 2.292(3) . ?
N1 C2 1.294(6) . ?
N1 C5 1.437(5) . ?
N2 C3 1.280(6) . ?
N2 C38 1.461(6) . ?
C1 C2 1.505(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.484(7) . ?
C3 C4 1.507(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.392(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.377(6) . ?
C6 C12 1.528(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(6) . ?
C8 C11 1.514(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C25 1.531(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.515(6) . ?
C12 C13 1.534(6) . ?
C12 H12 0.9800 . ?
C13 C18 1.371(7) . ?
C13 C14 1.381(7) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.385(7) . ?
C19 C24 1.397(7) . ?
C20 C21 1.388(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.517(6) . ?
C25 C26 1.523(6) . ?
C25 H25 0.9800 . ?
C26 C31 1.374(7) . ?
C26 C27 1.381(7) . ?
C27 C28 1.394(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.351(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.372(7) . ?
C32 C33 1.381(7) . ?
C33 C34 1.371(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.348(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.512(9) . ?
C38 C39' 1.556(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C39 C40 1.521(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.520(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C39' C40' 1.533(9) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C41' 1.490(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C42 Pd1 N1 96.9(9) . . ?
C42 Pd1 C42' 96.1(11) . . ?
N1 Pd1 C42' 166.7(7) . . ?
C42 Pd1 N2 174.6(9) . . ?
N1 Pd1 N2 77.70(16) . . ?
C42' Pd1 N2 89.3(7) . . ?
C42 Pd1 Cl1' 2.1(11) . . ?
N1 Pd1 Cl1' 98.6(3) . . ?
C42' Pd1 Cl1' 94.4(8) . . ?
N2 Pd1 Cl1' 176.0(3) . . ?
C42 Pd1 Cl1 82.5(9) . . ?
N1 Pd1 Cl1 177.79(16) . . ?
C42' Pd1 Cl1 14.4(7) . . ?
N2 Pd1 Cl1 102.89(16) . . ?
Cl1' Pd1 Cl1 80.9(3) . . ?
C2 N1 C5 120.8(4) . . ?
C2 N1 Pd1 115.0(3) . . ?
C5 N1 Pd1 124.0(3) . . ?
C3 N2 C38 123.1(5) . . ?
C3 N2 Pd1 114.5(3) . . ?
C38 N2 Pd1 122.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 116.3(4) . . ?
N1 C2 C1 123.7(4) . . ?
C3 C2 C1 120.0(5) . . ?
N2 C3 C2 116.5(5) . . ?
N2 C3 C4 125.0(5) . . ?
C2 C3 C4 118.5(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 122.0(4) . . ?
C10 C5 N1 119.4(4) . . ?
C6 C5 N1 118.6(4) . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 C12 122.3(4) . . ?
C5 C6 C12 120.1(4) . . ?
C6 C7 C8 122.3(4) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C11 121.1(4) . . ?
C7 C8 C11 120.7(4) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C5 C10 C9 117.5(4) . . ?
C5 C10 C25 121.0(4) . . ?
C9 C10 C25 121.4(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 C6 111.4(4) . . ?
C19 C12 C13 114.8(4) . . ?
C6 C12 C13 111.4(4) . . ?
C19 C12 H12 106.2 . . ?
C6 C12 H12 106.2 . . ?
C13 C12 H12 106.2 . . ?
C18 C13 C14 117.6(5) . . ?
C18 C13 C12 124.5(5) . . ?
C14 C13 C12 117.9(4) . . ?
C13 C14 C15 121.6(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 117.7(5) . . ?
C20 C19 C12 122.3(4) . . ?
C24 C19 C12 119.9(5) . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C32 C25 C26 113.7(4) . . ?
C32 C25 C10 111.0(4) . . ?
C26 C25 C10 113.4(4) . . ?
C32 C25 H25 106.0 . . ?
C26 C25 H25 106.0 . . ?
C10 C25 H25 106.0 . . ?
C31 C26 C27 118.3(5) . . ?
C31 C26 C25 120.0(5) . . ?
C27 C26 C25 121.7(5) . . ?
C26 C27 C28 120.7(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.8(7) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.6(7) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C37 C32 C33 117.0(5) . . ?
C37 C32 C25 125.1(5) . . ?
C33 C32 C25 117.8(5) . . ?
C34 C33 C32 121.9(6) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 118.8(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 121.6(6) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
N2 C38 C39 114.8(7) . . ?
N2 C38 C39' 100.7(7) . . ?
C39 C38 C39' 32.1(10) . . ?
N2 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C39' C38 H38A 87.8 . . ?
N2 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C39' C38 H38B 139.8 . . ?
H38A C38 H38B 107.6 . . ?
N2 C38 H38C 112.2 . . ?
C39 C38 H38C 123.9 . . ?
C39' C38 H38C 110.8 . . ?
H38A C38 H38C 25.2 . . ?
H38B C38 H38C 83.1 . . ?
N2 C38 H38D 111.4 . . ?
C39 C38 H38D 80.3 . . ?
C39' C38 H38D 112.4 . . ?
H38A C38 H38D 130.0 . . ?
H38B C38 H38D 30.8 . . ?
H38C C38 H38D 109.2 . . ?
C38 C39 C40 106.9(9) . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 113.5(10) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
Pd1 C42 H42A 109.5 . . ?
Pd1 C42 H42B 109.5 . . ?
Pd1 C42 H42C 109.5 . . ?
C40' C39' C38 112.7(11) . . ?
C40' C39' H39C 109.1 . . ?
C38 C39' H39C 109.1 . . ?
C40' C39' H39D 109.1 . . ?
C38 C39' H39D 109.1 . . ?
H39C C39' H39D 107.8 . . ?
C41' C40' C39' 114.4(13) . . ?
C41' C40' H40C 108.7 . . ?
C39' C40' H40C 108.7 . . ?
C41' C40' H40D 108.7 . . ?
C39' C40' H40D 108.7 . . ?
H40C C40' H40D 107.6 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
Pd1 C42' H42D 109.5 . . ?
Pd1 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
Pd1 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.074
