# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2112011742
_database_code_depnum_ccdc_archive 'CCDC 2298938'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 N6 Pd, B F4'
_chemical_formula_sum            'C32 H37 B F4 N6 Pd'
_chemical_formula_weight         698.88
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.3760(15)
_cell_length_b                   12.2333(11)
_cell_length_c                   15.8612(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3177.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.729
_cell_measurement_theta_min      2.439
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0471 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9323.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25210
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                5790
_reflns_number_total             7000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+1.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C15 = C16-C17 = C17-C18 = C20-C19 = C20-C21 = C22-C21
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N1 \\sim C19 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N1 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C23(H23),
 C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.10886(2) -0.58400(3) -0.20721(4) 0.03718(11) Uani 1 1 d . . . . .
N1 N -0.2705(3) -0.5335(5) -0.3068(3) 0.0593(13) Uani 1 1 d . U . . .
N2 N -0.2726(3) -0.4905(4) -0.1768(3) 0.0499(11) Uani 1 1 d . . . . .
N3 N -0.0021(3) -0.7558(4) -0.1351(3) 0.0503(11) Uani 1 1 d . . . . .
N4 N 0.0750(3) -0.6181(5) -0.1589(4) 0.0565(12) Uani 1 1 d . . . . .
N5 N -0.0483(3) -0.5343(4) -0.3241(3) 0.0456(10) Uani 1 1 d . . . . .
N6 N -0.0639(3) -0.3514(4) -0.2200(4) 0.0614(14) Uani 1 1 d . . . . .
C1 C -0.2242(3) -0.5317(5) -0.2365(4) 0.0467(12) Uani 1 1 d . . . . .
C2 C -0.0030(3) -0.6529(5) -0.1647(3) 0.0436(11) Uani 1 1 d . . . . .
C3 C -0.1614(3) -0.6523(4) -0.1058(3) 0.0424(11) Uani 1 1 d . . . . .
C4 C -0.3485(4) -0.4952(7) -0.2897(5) 0.073(2) Uani 1 1 d . . . . .
H4 H -0.391429 -0.489622 -0.327932 0.088 Uiso 1 1 calc R U . . .
C5 C -0.3506(3) -0.4685(5) -0.2105(8) 0.0701(17) Uani 1 1 d . . . . .
H5 H -0.395112 -0.440171 -0.181466 0.084 Uiso 1 1 calc R U . . .
C6 C -0.2487(4) -0.4858(5) -0.0879(4) 0.0554(15) Uani 1 1 d . . . . .
H6A H -0.294859 -0.462015 -0.054175 0.066 Uiso 1 1 calc R U . . .
H6B H -0.205058 -0.433062 -0.080800 0.066 Uiso 1 1 calc R U . . .
C7 C -0.2206(4) -0.5960(5) -0.0581(4) 0.0497(14) Uani 1 1 d . . . . .
C8 C -0.2530(4) -0.6409(6) 0.0149(4) 0.0648(17) Uani 1 1 d . . . . .
H8 H -0.290708 -0.601635 0.046599 0.078 Uiso 1 1 calc R U . . .
C9 C -0.2290(5) -0.7452(7) 0.0405(4) 0.0703(19) Uani 1 1 d . . . . .
H9 H -0.250617 -0.775626 0.089418 0.084 Uiso 1 1 calc R U . . .
C10 C -0.1739(4) -0.8020(5) -0.0063(4) 0.0603(16) Uani 1 1 d . . . . .
H10 H -0.159000 -0.872051 0.010453 0.072 Uiso 1 1 calc R U . . .
C11 C -0.1394(4) -0.7579(4) -0.0786(4) 0.0480(12) Uani 1 1 d . . . . .
C12 C -0.0756(4) -0.8216(5) -0.1270(4) 0.0540(14) Uani 1 1 d . . . . .
H12A H -0.063085 -0.889039 -0.097530 0.065 Uiso 1 1 calc R U . . .
H12B H -0.096301 -0.840148 -0.182534 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0758(4) -0.7861(6) -0.1097(5) 0.0687(19) Uani 1 1 d . . . . .
H13 H 0.091232 -0.852641 -0.086230 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1248(4) -0.6993(7) -0.1259(6) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.180771 -0.695089 -0.116640 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1023(4) -0.5087(6) -0.1829(5) 0.073(2) Uani 1 1 d D U . . .
H15A H 0.055723 -0.459786 -0.181423 0.087 Uiso 1 1 calc R U . . .
H15B H 0.121967 -0.511111 -0.240515 0.087 Uiso 1 1 calc R U . . .
C16 C 0.1683(6) -0.4621(7) -0.1280(6) 0.092(2) Uani 1 1 d D U . . .
H16A H 0.217764 -0.504652 -0.135706 0.111 Uiso 1 1 calc R U . . .
H16B H 0.152020 -0.468719 -0.069471 0.111 Uiso 1 1 calc R U . . .
C17 C 0.1869(8) -0.3413(9) -0.1474(7) 0.115(3) Uani 1 1 d D U . . .
H17A H 0.141596 -0.297520 -0.127098 0.139 Uiso 1 1 calc R U . . .
H17B H 0.234870 -0.320085 -0.115438 0.139 Uiso 1 1 calc R U . . .
C18 C 0.2015(8) -0.3131(9) -0.2389(7) 0.117(4) Uani 1 1 d D U . . .
H18A H 0.151058 -0.318803 -0.269530 0.175 Uiso 1 1 calc R U . . .
H18B H 0.240714 -0.362763 -0.262409 0.175 Uiso 1 1 calc R U . . .
H18C H 0.221842 -0.239672 -0.243017 0.175 Uiso 1 1 calc R U . . .
C19 C -0.2460(8) -0.5779(7) -0.3868(6) 0.091(3) Uani 1 1 d D U . . .
H19A H -0.189051 -0.559534 -0.395705 0.109 Uiso 1 1 calc R U . . .
H19B H -0.277233 -0.541270 -0.430477 0.109 Uiso 1 1 calc R U . . .
C20 C -0.2552(11) -0.6958(9) -0.3987(8) 0.150(3) Uani 1 1 d D U . . .
H20A H -0.278814 -0.702813 -0.454589 0.180 Uiso 1 1 calc R U . . .
H20B H -0.199707 -0.722536 -0.403745 0.180 Uiso 1 1 calc R U . . .
C21 C -0.2951(11) -0.7754(10) -0.3511(10) 0.165(4) Uani 1 1 d D U . . .
H21A H -0.350850 -0.781271 -0.371119 0.198 Uiso 1 1 calc R U . . .
H21B H -0.297222 -0.750736 -0.293013 0.198 Uiso 1 1 calc R U . . .
C22 C -0.2577(13) -0.8857(11) -0.3528(11) 0.180(5) Uani 1 1 d D U . . .
H22A H -0.223061 -0.892230 -0.401312 0.270 Uiso 1 1 calc R U . . .
H22B H -0.299985 -0.940012 -0.355453 0.270 Uiso 1 1 calc R U . . .
H22C H -0.225940 -0.896465 -0.302573 0.270 Uiso 1 1 calc R U . . .
C23 C -0.0261(4) -0.6193(6) -0.3701(4) 0.0538(14) Uani 1 1 d . . . . .
H23 H -0.035655 -0.688508 -0.347874 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0102(5) -0.6132(7) -0.4486(5) 0.0676(19) Uani 1 1 d . . . . .
H24 H 0.024004 -0.676036 -0.478390 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0250(5) -0.5120(7) -0.4809(5) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.048119 -0.504118 -0.534041 0.091 Uiso 1 1 calc R U . . .
C26 C 0.0054(5) -0.4230(6) -0.4343(5) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.017042 -0.353731 -0.455173 0.081 Uiso 1 1 calc R U . . .
C27 C -0.0324(4) -0.4334(5) -0.3545(4) 0.0501(13) Uani 1 1 d . . . . .
C28 C -0.0540(4) -0.3366(5) -0.3032(4) 0.0534(14) Uani 1 1 d . . . . .
C29 C -0.0591(5) -0.2327(6) -0.3380(5) 0.074(2) Uani 1 1 d . . . . .
H29 H -0.054215 -0.223506 -0.395971 0.089 Uiso 1 1 calc R U . . .
C30 C -0.0711(6) -0.1437(7) -0.2873(6) 0.087(2) Uani 1 1 d . . . . .
H30 H -0.073283 -0.073932 -0.310463 0.105 Uiso 1 1 calc R U . . .
C31 C -0.0800(5) -0.1582(5) -0.2019(8) 0.082(2) Uani 1 1 d . . . . .
H31 H -0.087708 -0.099017 -0.166013 0.098 Uiso 1 1 calc R U . . .
C32 C -0.0770(6) -0.2654(6) -0.1707(5) 0.079(2) Uani 1 1 d . . . . .
H32 H -0.084505 -0.276792 -0.113288 0.095 Uiso 1 1 calc R U . . .
F1 F -0.0202(5) -0.8894(5) -0.3908(4) 0.116(2) Uani 1 1 d . . . . .
F2 F -0.0429(8) -1.0290(6) -0.4726(6) 0.205(5) Uani 1 1 d . . . . .
F3 F 0.0623(4) -0.9248(7) -0.4989(5) 0.157(3) Uani 1 1 d . . . . .
F4 F -0.0589(5) -0.8672(8) -0.5252(6) 0.177(4) Uani 1 1 d . . . . .
B1 B -0.0150(6) -0.9309(7) -0.4713(6) 0.070(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N5 2.189(4) . ?
Pd1 C1 2.047(5) . ?
Pd1 C2 2.042(5) . ?
Pd1 C3 2.006(5) . ?
N1 C1 1.349(7) . ?
N1 C4 1.388(9) . ?
N1 C19 1.438(12) . ?
N2 C1 1.335(7) . ?
N2 C5 1.410(8) . ?
N2 C6 1.464(8) . ?
N3 C2 1.343(7) . ?
N3 C12 1.454(8) . ?
N3 C13 1.389(8) . ?
N4 C2 1.351(7) . ?
N4 C14 1.388(9) . ?
N4 C15 1.461(9) . ?
N5 C23 1.321(8) . ?
N5 C27 1.350(7) . ?
N6 C28 1.341(9) . ?
N6 C32 1.327(9) . ?
C3 C7 1.411(9) . ?
C3 C11 1.408(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.298(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.501(9) . ?
C7 C8 1.386(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(8) . ?
C11 C12 1.514(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.355(11) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.500(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.540(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.512(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.462(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.394(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.482(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(10) . ?
C27 C28 1.481(9) . ?
C28 C29 1.388(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(11) . ?
C32 H32 0.9300 . ?
F1 B1 1.377(11) . ?
F2 B1 1.285(10) . ?
F3 B1 1.342(12) . ?
F4 B1 1.362(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N5 98.0(2) . . ?
C2 Pd1 N5 90.59(19) . . ?
C2 Pd1 C1 170.7(2) . . ?
C3 Pd1 N5 171.5(2) . . ?
C3 Pd1 C1 85.2(2) . . ?
C3 Pd1 C2 85.8(2) . . ?
C1 N1 C4 110.6(6) . . ?
C1 N1 C19 125.4(7) . . ?
C4 N1 C19 123.8(7) . . ?
C1 N2 C5 109.9(6) . . ?
C1 N2 C6 122.6(5) . . ?
C5 N2 C6 126.9(7) . . ?
C2 N3 C12 122.8(5) . . ?
C2 N3 C13 111.2(5) . . ?
C13 N3 C12 125.9(5) . . ?
C2 N4 C14 110.8(6) . . ?
C2 N4 C15 124.1(5) . . ?
C14 N4 C15 125.1(6) . . ?
C23 N5 Pd1 111.9(4) . . ?
C23 N5 C27 118.0(5) . . ?
C27 N5 Pd1 130.1(4) . . ?
C32 N6 C28 119.5(6) . . ?
N1 C1 Pd1 134.5(5) . . ?
N2 C1 Pd1 120.4(4) . . ?
N2 C1 N1 105.0(5) . . ?
N3 C2 Pd1 120.8(4) . . ?
N3 C2 N4 105.2(5) . . ?
N4 C2 Pd1 134.1(4) . . ?
C7 C3 Pd1 121.5(4) . . ?
C11 C3 Pd1 121.2(4) . . ?
C11 C3 C7 117.3(5) . . ?
N1 C4 H4 126.4 . . ?
C5 C4 N1 107.3(6) . . ?
C5 C4 H4 126.4 . . ?
N2 C5 H5 126.4 . . ?
C4 C5 N2 107.3(7) . . ?
C4 C5 H5 126.4 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C7 110.5(5) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C3 C7 C6 118.7(6) . . ?
C8 C7 C3 121.2(6) . . ?
C8 C7 C6 120.1(6) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(6) . . ?
C11 C10 H10 119.2 . . ?
C3 C11 C12 119.6(5) . . ?
C10 C11 C3 120.4(6) . . ?
C10 C11 C12 120.0(5) . . ?
N3 C12 C11 109.3(5) . . ?
N3 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 H13 126.9 . . ?
C14 C13 N3 106.2(6) . . ?
C14 C13 H13 126.9 . . ?
N4 C14 H14 126.7 . . ?
C13 C14 N4 106.6(6) . . ?
C13 C14 H14 126.7 . . ?
N4 C15 H15A 108.6 . . ?
N4 C15 H15B 108.6 . . ?
N4 C15 C16 114.7(6) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 113.1(8) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C16 116.2(9) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 108.0 . . ?
N1 C19 H19B 108.0 . . ?
N1 C19 C20 117.3(9) . . ?
H19A C19 H19B 107.2 . . ?
C20 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C19 C20 H20A 104.3 . . ?
C19 C20 H20B 104.3 . . ?
H20A C20 H20B 105.6 . . ?
C21 C20 C19 131.8(11) . . ?
C21 C20 H20A 104.3 . . ?
C21 C20 H20B 104.3 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.4 . . ?
C20 C21 C22 115.7(14) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23 117.5 . . ?
N5 C23 C24 125.0(7) . . ?
C24 C23 H23 117.5 . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.6(8) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
N5 C27 C26 119.1(6) . . ?
N5 C27 C28 119.2(5) . . ?
C26 C27 C28 121.7(5) . . ?
N6 C28 C27 117.5(5) . . ?
N6 C28 C29 120.5(6) . . ?
C29 C28 C27 121.9(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(7) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 121.2 . . ?
C30 C31 C32 117.7(9) . . ?
C32 C31 H31 121.2 . . ?
N6 C32 C31 122.6(9) . . ?
N6 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
F2 B1 F1 109.7(9) . . ?
F2 B1 F3 112.5(10) . . ?
F2 B1 F4 109.6(10) . . ?
F3 B1 F1 110.0(8) . . ?
F3 B1 F4 105.1(9) . . ?
F4 B1 F1 109.8(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N5 C23 C24 177.1(6) . . . . ?
Pd1 N5 C27 C26 -177.7(5) . . . . ?
Pd1 N5 C27 C28 3.0(8) . . . . ?
Pd1 C3 C7 C6 4.3(7) . . . . ?
Pd1 C3 C7 C8 -176.0(5) . . . . ?
Pd1 C3 C11 C10 177.3(4) . . . . ?
Pd1 C3 C11 C12 -0.5(7) . . . . ?
N1 C4 C5 N2 -0.1(8) . . . . ?
N1 C19 C20 C21 11(3) . . . . ?
N2 C6 C7 C3 50.7(7) . . . . ?
N2 C6 C7 C8 -129.0(6) . . . . ?
N3 C13 C14 N4 1.2(9) . . . . ?
N4 C15 C16 C17 -171.9(8) . . . . ?
N5 C23 C24 C25 0.7(11) . . . . ?
N5 C27 C28 N6 20.8(8) . . . . ?
N5 C27 C28 C29 -163.2(6) . . . . ?
N6 C28 C29 C30 2.5(12) . . . . ?
C1 N1 C4 C5 0.9(8) . . . . ?
C1 N1 C19 C20 83.3(13) . . . . ?
C1 N2 C5 C4 -0.6(7) . . . . ?
C1 N2 C6 C7 -51.9(8) . . . . ?
C2 N3 C12 C11 -51.7(7) . . . . ?
C2 N3 C13 C14 -1.2(8) . . . . ?
C2 N4 C14 C13 -0.9(9) . . . . ?
C2 N4 C15 C16 143.8(7) . . . . ?
C3 C7 C8 C9 -2.2(10) . . . . ?
C3 C11 C12 N3 53.6(7) . . . . ?
C4 N1 C1 Pd1 174.5(5) . . . . ?
C4 N1 C1 N2 -1.2(7) . . . . ?
C4 N1 C19 C20 -90.6(13) . . . . ?
C5 N2 C1 Pd1 -175.3(4) . . . . ?
C5 N2 C1 N1 1.1(6) . . . . ?
C5 N2 C6 C7 118.6(6) . . . . ?
C6 N2 C1 Pd1 -3.4(7) . . . . ?
C6 N2 C1 N1 173.0(6) . . . . ?
C6 N2 C5 C4 -172.1(6) . . . . ?
C6 C7 C8 C9 177.5(6) . . . . ?
C7 C3 C11 C10 -1.7(8) . . . . ?
C7 C3 C11 C12 -179.5(5) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
C9 C10 C11 C3 -0.4(9) . . . . ?
C9 C10 C11 C12 177.3(6) . . . . ?
C10 C11 C12 N3 -124.2(6) . . . . ?
C11 C3 C7 C6 -176.7(5) . . . . ?
C11 C3 C7 C8 3.0(8) . . . . ?
C12 N3 C2 Pd1 -3.5(7) . . . . ?
C12 N3 C2 N4 177.3(5) . . . . ?
C12 N3 C13 C14 -177.7(7) . . . . ?
C13 N3 C2 Pd1 180.0(4) . . . . ?
C13 N3 C2 N4 0.7(7) . . . . ?
C13 N3 C12 C11 124.3(6) . . . . ?
C14 N4 C2 Pd1 -179.0(5) . . . . ?
C14 N4 C2 N3 0.1(8) . . . . ?
C14 N4 C15 C16 -34.9(11) . . . . ?
C15 N4 C2 Pd1 2.1(10) . . . . ?
C15 N4 C2 N3 -178.7(6) . . . . ?
C15 N4 C14 C13 177.9(7) . . . . ?
C15 C16 C17 C18 -50.1(15) . . . . ?
C19 N1 C1 Pd1 -0.1(10) . . . . ?
C19 N1 C1 N2 -175.9(7) . . . . ?
C19 N1 C4 C5 175.6(7) . . . . ?
C19 C20 C21 C22 -147.9(18) . . . . ?
C23 N5 C27 C26 1.4(9) . . . . ?
C23 N5 C27 C28 -178.0(5) . . . . ?
C23 C24 C25 C26 1.5(12) . . . . ?
C24 C25 C26 C27 -2.1(12) . . . . ?
C25 C26 C27 N5 0.7(11) . . . . ?
C25 C26 C27 C28 -180.0(7) . . . . ?
C26 C27 C28 N6 -158.5(7) . . . . ?
C26 C27 C28 C29 17.5(10) . . . . ?
C27 N5 C23 C24 -2.1(9) . . . . ?
C27 C28 C29 C30 -173.4(7) . . . . ?
C28 N6 C32 C31 -0.9(12) . . . . ?
C28 C29 C30 C31 -1.4(14) . . . . ?
C29 C30 C31 C32 -0.6(13) . . . . ?
C30 C31 C32 N6 1.9(13) . . . . ?
C32 N6 C28 C27 174.8(6) . . . . ?
C32 N6 C28 C29 -1.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ddz21021_0m
_database_code_depnum_ccdc_archive 'CCDC 2298939'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 Br N4 Pd'
_chemical_formula_weight         535.80

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.7735(2)
_cell_length_b                   8.7735(2)
_cell_length_c                   27.5380(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2119.72(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      4.873
_cell_measurement_theta_max      54.955

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.776
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18718
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.212
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2075
_reflns_number_gt                2019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+0.3223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0216(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.014(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2075
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0388
_refine_ls_wR_factor_gt          0.0386
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51556(2) 0.48444(2) 0.7500 0.01820(10) Uani 1 2 d S T P . .
Br1 Br 0.30974(3) 0.69026(3) 0.7500 0.02495(12) Uani 1 2 d S T P . .
N1 N 0.8157(3) 0.6154(3) 0.72369(8) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.6621(2) 0.6855(2) 0.66788(7) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.6776(3) 0.3224(3) 0.7500 0.0227(8) Uani 1 2 d S T P . .
C2 C 0.8298(3) 0.3598(3) 0.75842(9) 0.0242(6) Uani 1 1 d . . . . .
C3 C 0.9413(3) 0.2465(4) 0.75950(10) 0.0325(7) Uani 1 1 d . . . . .
H3 H 1.0428 0.2722 0.7667 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9031(3) 0.0969(3) 0.7500 0.0349(10) Uani 1 2 d S T P . .
H4 H 0.9789 0.0211 0.7500 0.042 Uiso 1 2 calc R U P . .
C5 C 0.8755(3) 0.5253(3) 0.76452(9) 0.0273(6) Uani 1 1 d . . . . .
H5A H 0.8348 0.5649 0.7952 0.033 Uiso 1 1 calc R U . . .
H5B H 0.9869 0.5336 0.7655 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6676(3) 0.6069(3) 0.71017(9) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.9009(3) 0.6979(3) 0.69121(10) 0.0260(6) Uani 1 1 d . . . . .
H7 H 1.0057 0.7194 0.6933 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8055(3) 0.7414(3) 0.65600(10) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.8306 0.7991 0.6284 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5268(3) 0.6983(3) 0.63689(10) 0.0253(6) Uani 1 1 d . . . . .
H9A H 0.4379 0.6611 0.6548 0.030 Uiso 1 1 calc R U . . .
H9B H 0.5402 0.6331 0.6083 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4969(4) 0.8598(3) 0.62034(12) 0.0352(7) Uani 1 1 d . . . . .
H10A H 0.5810 0.8937 0.5996 0.042 Uiso 1 1 calc R U . . .
H10B H 0.4932 0.9271 0.6487 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3465(4) 0.8729(4) 0.59219(11) 0.0373(8) Uani 1 1 d . . . . .
H11A H 0.3431 0.9728 0.5763 0.045 Uiso 1 1 calc R U . . .
H11B H 0.3455 0.7952 0.5666 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2065(4) 0.8549(4) 0.62235(12) 0.0447(9) Uani 1 1 d . . . . .
H12A H 0.1171 0.8725 0.6024 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2083 0.9281 0.6487 0.067 Uiso 1 1 calc R U . . .
H12C H 0.2029 0.7525 0.6355 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.011(3) . ?
Pd1 C6 2.034(3) 8_666 ?
Pd1 C6 2.034(3) . ?
Pd1 Br1 2.5537(4) . ?
N1 C6 1.354(3) . ?
N1 C7 1.372(4) . ?
N1 C5 1.471(3) . ?
N2 C6 1.354(3) . ?
N2 C8 1.389(3) . ?
N2 C9 1.466(3) . ?
C1 C2 1.394(3) . ?
C1 C2 1.394(3) 8_666 ?
C2 C3 1.395(4) . ?
C2 C5 1.516(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9400 . ?
C4 C3 1.380(4) 8_666 ?
C4 H4 0.9400 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C7 C8 1.337(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.535(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.491(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C6 84.83(7) . 8_666 ?
C1 Pd1 C6 84.83(7) . . ?
C6 Pd1 C6 169.65(14) 8_666 . ?
C1 Pd1 Br1 180.000(13) . . ?
C6 Pd1 Br1 95.17(7) 8_666 . ?
C6 Pd1 Br1 95.17(7) . . ?
C6 N1 C7 111.9(2) . . ?
C6 N1 C5 121.5(2) . . ?
C7 N1 C5 126.0(2) . . ?
C6 N2 C8 110.5(2) . . ?
C6 N2 C9 124.6(2) . . ?
C8 N2 C9 124.7(2) . . ?
C2 C1 C2 118.6(3) . 8_666 ?
C2 C1 Pd1 120.70(16) . . ?
C2 C1 Pd1 120.70(16) 8_666 . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 C5 119.9(2) . . ?
C3 C2 C5 119.6(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C3 119.8(4) 8_666 . ?
C3 C4 H4 120.1 8_666 . ?
C3 C4 H4 120.1 . . ?
N1 C5 C2 109.6(2) . . ?
N1 C5 H5A 109.7 . . ?
C2 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 N2 104.0(2) . . ?
N1 C6 Pd1 120.68(18) . . ?
N2 C6 Pd1 135.19(19) . . ?
C8 C7 N1 106.4(2) . . ?
C8 C7 H7 126.8 . . ?
N1 C7 H7 126.8 . . ?
C7 C8 N2 107.2(2) . . ?
C7 C8 H8 126.4 . . ?
N2 C8 H8 126.4 . . ?
N2 C9 C10 112.8(2) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 111.8(3) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 114.8(2) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -1.50(18) 8_666 . . . ?
Pd1 C1 C2 C3 178.50(18) . . . . ?
C2 C1 C2 C5 176.1(2) 8_666 . . . ?
Pd1 C1 C2 C5 -3.9(2) . . . . ?
C1 C2 C3 C4 3.0(4) . . . . ?
C5 C2 C3 C4 -174.61(19) . . . . ?
C2 C3 C4 C3 -1.51(18) . . . 8_666 ?
C6 N1 C5 C2 50.3(3) . . . . ?
C7 N1 C5 C2 -119.9(3) . . . . ?
C1 C2 C5 N1 -51.5(3) . . . . ?
C3 C2 C5 N1 126.2(2) . . . . ?
C7 N1 C6 N2 0.5(3) . . . . ?
C5 N1 C6 N2 -171.0(2) . . . . ?
C7 N1 C6 Pd1 177.53(17) . . . . ?
C5 N1 C6 Pd1 6.1(3) . . . . ?
C8 N2 C6 N1 -0.1(3) . . . . ?
C9 N2 C6 N1 174.9(2) . . . . ?
C8 N2 C6 Pd1 -176.5(2) . . . . ?
C9 N2 C6 Pd1 -1.5(4) . . . . ?
C6 N1 C7 C8 -0.6(3) . . . . ?
C5 N1 C7 C8 170.3(3) . . . . ?
N1 C7 C8 N2 0.5(3) . . . . ?
C6 N2 C8 C7 -0.2(3) . . . . ?
C9 N2 C8 C7 -175.2(3) . . . . ?
C6 N2 C9 C10 133.5(3) . . . . ?
C8 N2 C9 C10 -52.1(4) . . . . ?
N2 C9 C10 C11 -174.4(2) . . . . ?
C9 C10 C11 C12 70.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9A Br1 0.98 2.86 3.652(3) 138.1 .
C7 H7 Br1 0.94 3.10 3.936(3) 148.8 1_655
C9 H9A Br1 0.98 2.86 3.652(3) 138.1 .
C7 H7 Br1 0.94 3.10 3.936(3) 148.8 1_655
C7 H7 Br1 0.94 3.10 3.936(3) 148.8 1_655
C9 H9A Br1 0.98 2.86 3.652(3) 138.1 .

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2298941'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H40 N7 Pd, 2(C F3 O3 S), B F4'
_chemical_formula_sum            'C39 H40 B F10 N7 O6 Pd S2'
_chemical_formula_weight         1074.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7271(4)
_cell_length_b                   21.7582(7)
_cell_length_c                   16.9612(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.110(2)
_cell_angle_gamma                90
_cell_volume                     4316.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.897
_cell_measurement_theta_min      3.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.6920.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39816
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7029
_reflns_number_total             8601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+15.4757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S2 \\sim O5 \\sim O9 \\sim F8 \\sim F10 \\sim F11 \\sim O7 \\sim C2 \\sim S3
\\sim F9 \\sim F13 \\sim C1 \\sim F12 \\sim O6 \\sim O8 \\sim O4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(F11)=Sof(S3)=Sof(F13)=Sof(C1)=Sof(F12)=Sof(O6)=Sof(O8)=Sof(O4)=1-FVAR(1)
 Sof(S2)=Sof(O5)=Sof(O9)=Sof(F8)=Sof(F10)=Sof(O7)=Sof(C2)=Sof(F9)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C6(H6A,H6B), C17(H17A,H17B), C10(H10A,H10B), C4(H4A,H4B),
 C22(H22A,H22B), C5(H5A,H5B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C39(H39), C28(H28), C25(H25), C19(H19), C12(H12), C36(H36),
 C20(H20), C31(H31), C26(H26), C14(H14), C27(H27), C38(H38), C37(H37), C33(H33),
  C32(H32), C13(H13)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.53778(3) 0.28953(2) 0.33769(2) 0.03088(17) Uani 1 1 d . . . . .
S1 S 0.26061(17) 0.40671(9) 0.50729(12) 0.0614(5) Uani 1 1 d . . . . .
O1 O 0.2333(5) 0.3501(2) 0.4675(3) 0.0584(12) Uani 1 1 d . . . . .
N4 N 0.5496(4) 0.3820(2) 0.3314(3) 0.0381(10) Uani 1 1 d . . . . .
N7 N 0.7088(4) 0.3017(2) 0.3673(3) 0.0391(10) Uani 1 1 d . . . . .
O3 O 0.2675(6) 0.4014(2) 0.5904(3) 0.0744(16) Uani 1 1 d . . . . .
O2 O 0.3432(4) 0.4425(3) 0.4754(3) 0.0676(14) Uani 1 1 d . . . . .
N3 N 0.3692(4) 0.3123(3) 0.3068(3) 0.0424(11) Uani 1 1 d . . . . .
N6 N 0.4407(4) 0.2478(2) 0.4889(3) 0.0420(11) Uani 1 1 d . . . . .
N5 N 0.5381(4) 0.3291(2) 0.5203(3) 0.0389(10) Uani 1 1 d . . . . .
N2 N 0.6347(4) 0.2321(3) 0.1942(3) 0.0439(11) Uani 1 1 d . . . . .
F1 F 0.8385(7) 0.3386(3) 0.1955(4) 0.116(2) Uani 1 1 d . . . . .
N1 N 0.5488(4) 0.3132(3) 0.1518(3) 0.0449(12) Uani 1 1 d . . . . .
F2 F 0.9086(6) 0.4354(3) 0.2170(4) 0.1010(19) Uani 1 1 d . . . . .
F5 F 0.1018(5) 0.4599(3) 0.4180(4) 0.1035(18) Uani 1 1 d . . . . .
C18 C 0.5709(5) 0.2801(3) 0.2172(4) 0.0416(13) Uani 1 1 d . . . . .
C9 C 0.5045(5) 0.2916(3) 0.4583(3) 0.0369(12) Uani 1 1 d . . . . .
C8 C 0.4325(5) 0.2567(3) 0.5687(4) 0.0468(14) Uani 1 1 d . . . . .
H8 H 0.391474 0.231998 0.603103 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4937(6) 0.3072(3) 0.5882(4) 0.0480(14) Uani 1 1 d . . . . .
H7 H 0.504530 0.324756 0.639488 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4520(5) 0.4140(3) 0.3198(3) 0.0442(14) Uani 1 1 d . . . . .
C16 C 0.5293(5) 0.1934(3) 0.3440(3) 0.0413(13) Uani 1 1 d . . . . .
C21 C 0.4795(6) 0.3694(3) 0.1373(4) 0.0515(15) Uani 1 1 d . . . . .
H21A H 0.519310 0.397213 0.102122 0.062 Uiso 1 1 calc R U . . .
H21B H 0.472127 0.390967 0.188018 0.062 Uiso 1 1 calc R U . . .
B1 B 0.8469(5) 0.3997(3) 0.1644(3) 0.0335(12) Uani 1 1 d . . . . .
C35 C 0.7455(5) 0.3605(3) 0.3568(4) 0.0437(13) Uani 1 1 d . . . . .
F6 F 0.1453(6) 0.5074(3) 0.5254(4) 0.117(2) Uani 1 1 d . . . . .
C6 C 0.6029(6) 0.3869(3) 0.5203(4) 0.0492(14) Uani 1 1 d . . . . .
H6A H 0.548541 0.421720 0.519504 0.059 Uiso 1 1 calc R U . . .
H6B H 0.643903 0.388993 0.471364 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3507(5) 0.3741(3) 0.3059(3) 0.0446(14) Uani 1 1 d . . . . .
C39 C 0.7832(5) 0.2590(3) 0.3955(4) 0.0470(14) Uani 1 1 d . . . . .
H39 H 0.756377 0.218777 0.405439 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4507(6) 0.1655(3) 0.3913(4) 0.0498(15) Uani 1 1 d . . . . .
C34 C 0.6549(5) 0.4062(3) 0.3373(3) 0.0422(13) Uani 1 1 d . . . . .
F3 F 0.8800(10) 0.3968(4) 0.0949(5) 0.165(4) Uani 1 1 d . . . . .
F7 F 0.0438(5) 0.4248(4) 0.5243(5) 0.126(2) Uani 1 1 d . . . . .
C28 C 0.2429(6) 0.3968(4) 0.2866(4) 0.0618(19) Uani 1 1 d . . . . .
H28 H 0.229227 0.439862 0.287389 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2840(6) 0.2741(4) 0.2860(4) 0.0508(15) Uani 1 1 d . . . . .
H25 H 0.298524 0.231149 0.285282 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6504(6) 0.2345(4) 0.1152(4) 0.0533(16) Uani 1 1 d . . . . .
H19 H 0.690798 0.205763 0.085586 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6005(6) 0.1577(3) 0.2997(4) 0.0504(15) Uani 1 1 d . . . . .
C12 C 0.4444(8) 0.1016(3) 0.3932(5) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.390572 0.082477 0.424460 0.082 Uiso 1 1 calc R U . . .
C36 C 0.8605(6) 0.3752(4) 0.3711(4) 0.0575(17) Uani 1 1 d . . . . .
H36 H 0.886785 0.415787 0.362801 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6842(6) 0.1825(3) 0.2453(4) 0.0545(17) Uani 1 1 d . . . . .
H17A H 0.751902 0.198557 0.277093 0.065 Uiso 1 1 calc R U . . .
H17B H 0.710135 0.148772 0.211803 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5977(6) 0.2850(3) 0.0884(4) 0.0536(17) Uani 1 1 d . . . . .
H20 H 0.593910 0.299512 0.035432 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4590(7) 0.4774(3) 0.3147(4) 0.0573(17) Uani 1 1 d . . . . .
H31 H 0.391924 0.501882 0.308069 0.069 Uiso 1 1 calc R U . . .
F4 F 0.7359(6) 0.4164(5) 0.1708(6) 0.165(4) Uani 1 1 d . . . . .
C26 C 0.1743(6) 0.2953(4) 0.2654(5) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.114571 0.266997 0.251278 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5910(8) 0.0936(4) 0.3058(5) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.639833 0.068294 0.277343 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1531(6) 0.3560(5) 0.2655(5) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.078285 0.371033 0.251580 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3773(6) 0.2001(3) 0.4439(4) 0.0521(16) Uani 1 1 d . . . . .
H10A H 0.313310 0.219216 0.411463 0.063 Uiso 1 1 calc R U . . .
H10B H 0.344357 0.171034 0.481016 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6876(7) 0.3940(4) 0.5899(4) 0.0626(19) Uani 1 1 d . . . . .
H4A H 0.724669 0.434816 0.587298 0.075 Uiso 1 1 calc R U . . .
H4B H 0.646867 0.392591 0.639004 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3621(7) 0.3551(5) 0.0999(5) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.321104 0.328551 0.135915 0.093 Uiso 1 1 calc R U . . .
H22B H 0.369352 0.332264 0.050069 0.093 Uiso 1 1 calc R U . . .
C38 C 0.8978(6) 0.2720(4) 0.4104(4) 0.0598(18) Uani 1 1 d . . . . .
H38 H 0.949222 0.240705 0.429449 0.072 Uiso 1 1 calc R U . . .
C37 C 0.9365(5) 0.3294(4) 0.3979(4) 0.0600(19) Uani 1 1 d . . . . .
H37 H 1.015566 0.338439 0.407322 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6650(7) 0.4690(3) 0.3301(4) 0.0579(17) Uani 1 1 d . . . . .
H33 H 0.738086 0.488017 0.332373 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5658(7) 0.5040(3) 0.3194(5) 0.0628(19) Uani 1 1 d . . . . .
H32 H 0.571894 0.547364 0.315159 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1354(7) 0.4492(4) 0.4909(6) 0.070(2) Uani 1 1 d . . . . .
C13 C 0.5137(9) 0.0662(4) 0.3513(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.508505 0.022685 0.353622 0.094 Uiso 1 1 calc R U . . .
C5 C 0.7743(9) 0.3471(5) 0.5932(6) 0.092(3) Uani 1 1 d . . . . .
H5A H 0.807199 0.344444 0.541152 0.110 Uiso 1 1 calc R U . . .
H5B H 0.738543 0.306965 0.603637 0.110 Uiso 1 1 calc R U . . .
C23 C 0.2931(9) 0.4134(6) 0.0826(6) 0.105(4) Uani 1 1 d . . . . .
H23A H 0.332982 0.439925 0.045885 0.126 Uiso 1 1 calc R U . . .
H23B H 0.285715 0.436611 0.132221 0.126 Uiso 1 1 calc R U . . .
C3 C 0.8732(10) 0.3594(7) 0.6586(7) 0.123(5) Uani 1 1 d . . . . .
H3A H 0.916674 0.395713 0.644340 0.185 Uiso 1 1 calc R U . . .
H3B H 0.924181 0.323670 0.662998 0.185 Uiso 1 1 calc R U . . .
H3C H 0.840594 0.366502 0.709457 0.185 Uiso 1 1 calc R U . . .
C24 C 0.1699(11) 0.3960(9) 0.0442(8) 0.162(8) Uani 1 1 d . . . . .
H24A H 0.177505 0.374713 -0.006101 0.244 Uiso 1 1 calc R U . . .
H24B H 0.124662 0.433464 0.034803 0.244 Uiso 1 1 calc R U . . .
H24C H 0.131517 0.368935 0.080174 0.244 Uiso 1 1 calc R U . . .
S2 S 1.0707(5) 0.1307(4) 0.3299(4) 0.0672(13) Uani 0.633(7) 1 d . U P A 1
O5 O 1.110(2) 0.1730(11) 0.3940(9) 0.070(4) Uani 0.633(7) 1 d . U P A 1
O9 O 0.9838(11) 0.1516(7) 0.2734(8) 0.090(3) Uani 0.633(7) 1 d . U P A 1
F8 F 0.8917(10) 0.1163(6) 0.4114(7) 0.123(4) Uani 0.633(7) 1 d . U P A 1
F10 F 1.0321(12) 0.0623(5) 0.4559(6) 0.116(3) Uani 0.633(7) 1 d . U P A 1
F11 F 1.024(2) 0.0204(9) 0.3624(12) 0.104(4) Uani 0.367(7) 1 d . U P A 2
O7 O 1.1466(12) 0.0906(7) 0.3001(8) 0.101(3) Uani 0.633(7) 1 d . U P A 1
C2 C 0.9797(18) 0.0828(8) 0.3881(10) 0.091(3) Uani 0.633(7) 1 d . U P A 1
S3 S 1.0371(11) 0.1365(7) 0.3459(8) 0.079(2) Uani 0.367(7) 1 d . U P A 2
F9 F 0.9351(14) 0.0348(6) 0.3501(7) 0.127(4) Uani 0.633(7) 1 d . U P A 1
F13 F 1.138(2) 0.0666(10) 0.4487(13) 0.131(5) Uani 0.367(7) 1 d . U P A 2
C1 C 1.080(3) 0.0695(14) 0.3863(17) 0.091(3) Uani 0.367(7) 1 d . U P A 2
F12 F 1.170(2) 0.0607(11) 0.3411(15) 0.123(4) Uani 0.367(7) 1 d . U P A 2
O6 O 1.039(2) 0.1326(11) 0.2647(13) 0.091(5) Uani 0.367(7) 1 d . U P A 2
O8 O 0.925(2) 0.1385(11) 0.3512(15) 0.111(4) Uani 0.367(7) 1 d . U P A 2
O4 O 1.111(4) 0.181(2) 0.3723(19) 0.070(5) Uani 0.367(7) 1 d . U P 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 N4 2.020(5) . ?
Pd1 N7 2.049(5) . ?
Pd1 N3 2.069(5) . ?
Pd1 C18 2.117(6) . ?
Pd1 C9 2.110(6) . ?
Pd1 C16 2.096(7) . ?
S1 O1 1.429(5) . ?
S1 O3 1.411(5) . ?
S1 O2 1.383(5) . ?
S1 C40 1.741(9) . ?
N4 C30 1.342(7) . ?
N4 C34 1.339(8) . ?
N7 C35 1.367(8) . ?
N7 C39 1.338(8) . ?
N3 C29 1.361(8) . ?
N3 C25 1.329(8) . ?
N6 C9 1.339(8) . ?
N6 C8 1.377(8) . ?
N6 C10 1.461(8) . ?
N5 C9 1.368(7) . ?
N5 C7 1.382(8) . ?
N5 C6 1.469(8) . ?
N2 C18 1.358(8) . ?
N2 C19 1.366(8) . ?
N2 C17 1.477(9) . ?
F1 B1 1.436(9) . ?
N1 C18 1.334(8) . ?
N1 C21 1.478(9) . ?
N1 C20 1.396(8) . ?
F2 B1 1.353(8) . ?
F5 C40 1.292(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.340(10) . ?
C7 H7 0.9500 . ?
C30 C29 1.476(9) . ?
C30 C31 1.386(10) . ?
C16 C11 1.404(9) . ?
C16 C15 1.399(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.506(10) . ?
B1 F3 1.270(9) . ?
B1 F4 1.364(9) . ?
C35 C34 1.475(9) . ?
C35 C36 1.390(9) . ?
F6 C40 1.396(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C4 1.495(9) . ?
C29 C28 1.376(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(10) . ?
C11 C12 1.391(10) . ?
C11 C10 1.487(10) . ?
C34 C33 1.379(9) . ?
F7 C40 1.359(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.405(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.326(10) . ?
C15 C17 1.495(10) . ?
C15 C14 1.405(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.376(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.344(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.369(14) . ?
C27 H27 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.440(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.522(14) . ?
C38 H38 0.9500 . ?
C38 C37 1.351(12) . ?
C37 H37 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.391(11) . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C3 1.570(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.588(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S2 O5 1.47(2) . ?
S2 O9 1.423(15) . ?
S2 O7 1.368(15) . ?
S2 C2 1.83(2) . ?
F8 C2 1.34(2) . ?
F10 C2 1.34(2) . ?
F11 C1 1.30(3) . ?
C2 F9 1.317(19) . ?
S3 C1 1.67(3) . ?
S3 O6 1.38(3) . ?
S3 O8 1.32(3) . ?
S3 O4 1.36(5) . ?
F13 C1 1.22(3) . ?
C1 F12 1.36(4) . ?

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
N4 Pd1 N7 79.33(19) . . ?
N4 Pd1 N3 79.4(2) . . ?
N4 Pd1 C18 91.6(2) . . ?
N4 Pd1 C9 92.8(2) . . ?
N4 Pd1 C16 178.8(2) . . ?
N7 Pd1 N3 158.7(2) . . ?
N7 Pd1 C18 90.3(2) . . ?
N7 Pd1 C9 90.3(2) . . ?
N7 Pd1 C16 99.5(2) . . ?
N3 Pd1 C18 91.0(2) . . ?
N3 Pd1 C9 90.0(2) . . ?
N3 Pd1 C16 101.8(2) . . ?
C9 Pd1 C18 175.7(2) . . ?
C16 Pd1 C18 88.0(2) . . ?
C16 Pd1 C9 87.7(2) . . ?
O1 S1 C40 103.0(4) . . ?
O3 S1 O1 113.3(3) . . ?
O3 S1 C40 100.9(4) . . ?
O2 S1 O1 116.1(4) . . ?
O2 S1 O3 116.5(4) . . ?
O2 S1 C40 104.2(4) . . ?
C30 N4 Pd1 117.6(4) . . ?
C34 N4 Pd1 117.0(4) . . ?
C34 N4 C30 125.4(6) . . ?
C35 N7 Pd1 113.6(4) . . ?
C39 N7 Pd1 126.9(4) . . ?
C39 N7 C35 119.5(5) . . ?
C29 N3 Pd1 112.8(4) . . ?
C25 N3 Pd1 127.1(5) . . ?
C25 N3 C29 120.0(6) . . ?
C9 N6 C8 111.2(5) . . ?
C9 N6 C10 125.5(5) . . ?
C8 N6 C10 123.1(5) . . ?
C9 N5 C7 109.3(5) . . ?
C9 N5 C6 129.1(5) . . ?
C7 N5 C6 121.4(5) . . ?
C18 N2 C19 111.6(6) . . ?
C18 N2 C17 126.4(5) . . ?
C19 N2 C17 121.9(5) . . ?
C18 N1 C21 131.1(5) . . ?
C18 N1 C20 109.7(6) . . ?
C20 N1 C21 119.1(6) . . ?
N2 C18 Pd1 119.7(4) . . ?
N1 C18 Pd1 135.5(4) . . ?
N1 C18 N2 104.7(5) . . ?
N6 C9 Pd1 120.5(4) . . ?
N6 C9 N5 105.3(5) . . ?
N5 C9 Pd1 134.1(4) . . ?
N6 C8 H8 126.7 . . ?
C7 C8 N6 106.5(5) . . ?
C7 C8 H8 126.7 . . ?
N5 C7 H7 126.2 . . ?
C8 C7 N5 107.7(5) . . ?
C8 C7 H7 126.2 . . ?
N4 C30 C29 112.7(5) . . ?
N4 C30 C31 118.2(6) . . ?
C31 C30 C29 128.7(6) . . ?
C11 C16 Pd1 119.8(5) . . ?
C15 C16 Pd1 119.7(5) . . ?
C15 C16 C11 120.5(6) . . ?
N1 C21 H21A 109.2 . . ?
N1 C21 H21B 109.2 . . ?
N1 C21 C22 112.0(6) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
F2 B1 F1 109.7(5) . . ?
F2 B1 F4 105.2(6) . . ?
F3 B1 F1 109.2(6) . . ?
F3 B1 F2 117.2(7) . . ?
F3 B1 F4 116.4(8) . . ?
F4 B1 F1 97.3(7) . . ?
N7 C35 C34 115.5(5) . . ?
N7 C35 C36 120.2(6) . . ?
C36 C35 C34 124.0(6) . . ?
N5 C6 H6A 108.8 . . ?
N5 C6 H6B 108.8 . . ?
N5 C6 C4 113.8(6) . . ?
H6A C6 H6B 107.7 . . ?
C4 C6 H6A 108.8 . . ?
C4 C6 H6B 108.8 . . ?
N3 C29 C30 116.9(5) . . ?
N3 C29 C28 120.0(6) . . ?
C28 C29 C30 122.9(6) . . ?
N7 C39 H39 119.1 . . ?
N7 C39 C38 121.8(7) . . ?
C38 C39 H39 119.1 . . ?
C16 C11 C10 123.8(6) . . ?
C12 C11 C16 118.9(7) . . ?
C12 C11 C10 117.2(7) . . ?
N4 C34 C35 113.5(5) . . ?
N4 C34 C33 117.9(6) . . ?
C33 C34 C35 128.5(6) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.5(8) . . ?
C27 C28 H28 120.2 . . ?
N3 C25 H25 119.2 . . ?
N3 C25 C26 121.7(7) . . ?
C26 C25 H25 119.2 . . ?
N2 C19 H19 127.0 . . ?
C20 C19 N2 106.0(6) . . ?
C20 C19 H19 127.0 . . ?
C16 C15 C17 125.0(6) . . ?
C16 C15 C14 117.3(7) . . ?
C14 C15 C17 117.7(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(8) . . ?
C13 C12 H12 119.3 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(7) . . ?
C37 C36 H36 120.5 . . ?
N2 C17 C15 112.2(5) . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C15 C17 H17A 109.2 . . ?
C15 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N1 C20 H20 126.1 . . ?
C19 C20 N1 107.9(6) . . ?
C19 C20 H20 126.1 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(7) . . ?
C32 C31 H31 120.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(8) . . ?
C13 C14 H14 118.9 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.1(7) . . ?
C26 C27 H27 120.4 . . ?
N6 C10 C11 112.3(5) . . ?
N6 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C6 C4 H4A 109.1 . . ?
C6 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C6 112.6(7) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.5(9) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(7) . . ?
C37 C38 H38 120.2 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.0 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.5(7) . . ?
C32 C33 H33 120.7 . . ?
C31 C32 C33 121.8(7) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
F5 C40 S1 116.3(7) . . ?
F5 C40 F6 104.4(7) . . ?
F5 C40 F7 105.9(8) . . ?
F6 C40 S1 111.8(6) . . ?
F7 C40 S1 114.1(7) . . ?
F7 C40 F6 103.0(8) . . ?
C12 C13 C14 119.6(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C3 113.0(9) . . ?
H5A C5 H5B 107.8 . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.6(11) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C5 C3 H3A 109.5 . . ?
C5 C3 H3B 109.5 . . ?
C5 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S2 C2 97.0(11) . . ?
O9 S2 O5 117.8(12) . . ?
O9 S2 C2 97.3(9) . . ?
O7 S2 O5 119.7(13) . . ?
O7 S2 O9 114.1(10) . . ?
O7 S2 C2 104.9(10) . . ?
F8 C2 S2 109.9(13) . . ?
F10 C2 S2 113.8(14) . . ?
F10 C2 F8 104.0(14) . . ?
F9 C2 S2 114.5(12) . . ?
F9 C2 F8 106.7(17) . . ?
F9 C2 F10 107.3(15) . . ?
O6 S3 C1 109.3(18) . . ?
O8 S3 C1 105.7(19) . . ?
O8 S3 O6 98.8(17) . . ?
O8 S3 O4 124(3) . . ?
O4 S3 C1 109(2) . . ?
O4 S3 O6 109(2) . . ?
F11 C1 S3 117(2) . . ?
F11 C1 F12 96(2) . . ?
F13 C1 F11 118(3) . . ?
F13 C1 S3 122(2) . . ?
F13 C1 F12 94(3) . . ?
F12 C1 S3 96(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N4 C30 C29 -5.5(6) . . . . ?
Pd1 N4 C30 C31 -179.4(4) . . . . ?
Pd1 N4 C34 C35 -6.6(6) . . . . ?
Pd1 N4 C34 C33 177.5(5) . . . . ?
Pd1 N7 C35 C34 8.3(6) . . . . ?
Pd1 N7 C35 C36 -177.2(5) . . . . ?
Pd1 N7 C39 C38 177.3(5) . . . . ?
Pd1 N3 C29 C30 5.0(6) . . . . ?
Pd1 N3 C29 C28 -180.0(5) . . . . ?
Pd1 N3 C25 C26 -179.0(5) . . . . ?
Pd1 C16 C11 C12 178.5(5) . . . . ?
Pd1 C16 C11 C10 -5.3(9) . . . . ?
Pd1 C16 C15 C17 -0.9(9) . . . . ?
Pd1 C16 C15 C14 -179.7(5) . . . . ?
O1 S1 C40 F5 -59.8(7) . . . . ?
O1 S1 C40 F6 -179.6(6) . . . . ?
O1 S1 C40 F7 64.0(8) . . . . ?
N4 C30 C29 N3 0.1(8) . . . . ?
N4 C30 C29 C28 -174.8(6) . . . . ?
N4 C30 C31 C32 1.9(9) . . . . ?
N4 C34 C33 C32 1.8(10) . . . . ?
N7 C35 C34 N4 -1.3(8) . . . . ?
N7 C35 C34 C33 174.0(6) . . . . ?
N7 C35 C36 C37 -1.4(10) . . . . ?
N7 C39 C38 C37 1.2(11) . . . . ?
O3 S1 C40 F5 -177.1(7) . . . . ?
O3 S1 C40 F6 63.1(7) . . . . ?
O3 S1 C40 F7 -53.3(8) . . . . ?
O2 S1 C40 F5 61.8(8) . . . . ?
O2 S1 C40 F6 -58.0(7) . . . . ?
O2 S1 C40 F7 -174.4(7) . . . . ?
N3 C29 C28 C27 -1.9(10) . . . . ?
N3 C25 C26 C27 0.6(11) . . . . ?
N6 C8 C7 N5 0.5(7) . . . . ?
N5 C6 C4 C5 61.9(9) . . . . ?
N2 C19 C20 N1 -0.5(8) . . . . ?
N1 C21 C22 C23 -178.0(7) . . . . ?
C18 N2 C19 C20 1.1(8) . . . . ?
C18 N2 C17 C15 45.3(9) . . . . ?
C18 N1 C21 C22 -99.0(8) . . . . ?
C18 N1 C20 C19 -0.2(8) . . . . ?
C9 N6 C8 C7 -0.5(7) . . . . ?
C9 N6 C10 C11 52.8(9) . . . . ?
C9 N5 C7 C8 -0.3(7) . . . . ?
C9 N5 C6 C4 -141.3(6) . . . . ?
C8 N6 C9 Pd1 178.1(4) . . . . ?
C8 N6 C9 N5 0.3(6) . . . . ?
C8 N6 C10 C11 -134.0(6) . . . . ?
C7 N5 C9 Pd1 -177.4(5) . . . . ?
C7 N5 C9 N6 0.0(6) . . . . ?
C7 N5 C6 C4 43.8(8) . . . . ?
C30 N4 C34 C35 175.0(5) . . . . ?
C30 N4 C34 C33 -0.8(9) . . . . ?
C30 C29 C28 C27 172.8(6) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
C16 C11 C12 C13 1.0(12) . . . . ?
C16 C11 C10 N6 -44.3(9) . . . . ?
C16 C15 C17 N2 -45.4(9) . . . . ?
C16 C15 C14 C13 1.6(11) . . . . ?
C21 N1 C18 Pd1 -6.9(11) . . . . ?
C21 N1 C18 N2 177.1(6) . . . . ?
C21 N1 C20 C19 -177.0(6) . . . . ?
C21 C22 C23 C24 -179.4(8) . . . . ?
C35 N7 C39 C38 -3.5(9) . . . . ?
C35 C34 C33 C32 -173.3(7) . . . . ?
C35 C36 C37 C38 -0.8(11) . . . . ?
C6 N5 C9 Pd1 7.2(9) . . . . ?
C6 N5 C9 N6 -175.4(6) . . . . ?
C6 N5 C7 C8 175.5(6) . . . . ?
C6 C4 C5 C3 171.8(9) . . . . ?
C29 N3 C25 C26 -2.0(10) . . . . ?
C29 C30 C31 C32 -170.9(7) . . . . ?
C29 C28 C27 C26 0.5(11) . . . . ?
C39 N7 C35 C34 -171.0(5) . . . . ?
C39 N7 C35 C36 3.5(9) . . . . ?
C39 C38 C37 C36 0.9(11) . . . . ?
C11 C16 C15 C17 177.8(6) . . . . ?
C11 C16 C15 C14 -1.0(9) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C34 N4 C30 C29 172.9(5) . . . . ?
C34 N4 C30 C31 -1.1(9) . . . . ?
C34 C35 C36 C37 172.6(6) . . . . ?
C34 C33 C32 C31 -1.0(12) . . . . ?
C25 N3 C29 C30 -172.4(5) . . . . ?
C25 N3 C29 C28 2.6(9) . . . . ?
C25 C26 C27 C28 0.1(12) . . . . ?
C19 N2 C18 Pd1 -178.0(4) . . . . ?
C19 N2 C18 N1 -1.2(7) . . . . ?
C19 N2 C17 C15 -135.3(6) . . . . ?
C15 C16 C11 C12 -0.2(9) . . . . ?
C15 C16 C11 C10 176.0(6) . . . . ?
C15 C14 C13 C12 -0.9(13) . . . . ?
C12 C11 C10 N6 131.9(7) . . . . ?
C36 C35 C34 N4 -175.6(6) . . . . ?
C36 C35 C34 C33 -0.3(11) . . . . ?
C17 N2 C18 Pd1 1.5(8) . . . . ?
C17 N2 C18 N1 178.2(6) . . . . ?
C17 N2 C19 C20 -178.4(6) . . . . ?
C17 C15 C14 C13 -177.3(8) . . . . ?
C20 N1 C18 Pd1 176.8(5) . . . . ?
C20 N1 C18 N2 0.9(7) . . . . ?
C20 N1 C21 C22 77.0(8) . . . . ?
C31 C30 C29 N3 173.2(6) . . . . ?
C31 C30 C29 C28 -1.6(10) . . . . ?
C14 C15 C17 N2 133.4(6) . . . . ?
C10 N6 C9 Pd1 -7.9(8) . . . . ?
C10 N6 C9 N5 174.3(6) . . . . ?
C10 N6 C8 C7 -174.7(6) . . . . ?
C10 C11 C12 C13 -175.5(8) . . . . ?
O5 S2 C2 F8 65.2(16) . . . . ?
O5 S2 C2 F10 -51.0(17) . . . . ?
O5 S2 C2 F9 -174.8(18) . . . . ?
O9 S2 C2 F8 -54.2(14) . . . . ?
O9 S2 C2 F10 -170.3(14) . . . . ?
O9 S2 C2 F9 65.8(17) . . . . ?
O7 S2 C2 F8 -171.6(12) . . . . ?
O7 S2 C2 F10 72.3(14) . . . . ?
O7 S2 C2 F9 -51.6(18) . . . . ?
O6 S3 C1 F11 -56(3) . . . . ?
O6 S3 C1 F13 143(3) . . . . ?
O6 S3 C1 F12 44(2) . . . . ?
O8 S3 C1 F11 50(3) . . . . ?
O8 S3 C1 F13 -111(3) . . . . ?
O8 S3 C1 F12 150(2) . . . . ?
O4 S3 C1 F11 -175(3) . . . . ?
O4 S3 C1 F13 25(4) . . . . ?
O4 S3 C1 F12 -75(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2298940'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 Cl3 N4 Pd'
_chemical_formula_sum            'C22 H29 Cl3 N4 Pd'
_chemical_formula_weight         562.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   29.2798(6)
_cell_length_b                   29.2798(6)
_cell_length_c                   16.1106(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11961.3(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      60.544
_cell_measurement_theta_min      3.860
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.2102
_exptl_absorpt_correction_T_min  0.0895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1761 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.4258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.391
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5429
_reflns_number_total             6106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+70.4253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00Q-C00L = C1-C00Q = C2-C1 = C3-C00N = C5-C3 = C00N-C00J
 1.54 with sigma of 0.01
 H5A-H5C_$1
 2.1 with sigma of 0.01
3. Rigid bond restraints
 C00F, Cl04
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Pd01 \\sim Cl02 \\sim Cl03 \\sim Cl04 \\sim N005 \\sim N006 \\sim N007 \\sim
N008 \\sim C009 \\sim C00A \\sim C00B \\sim C00C \\sim C00D \\sim C00E \\sim
C00F \\sim C00G \\sim C00H \\sim C00I \\sim C00J \\sim C00K \\sim C00L \\sim
C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C1 \\sim C2 \\sim C3
\\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
5. Rigid body (RIGU) restrains
 Pd01, Cl02, Cl03, Cl04, N005, N006, N007, N008, C009, C00A, C00B, C00C, C00D,
 C00E, C00F, C00G, C00H, C00I, C00J, C00K, C00L, C00M, C00N, C00O, C00P, C00Q,
 C1, C2, C3, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00D), C00L(H00F,H00H), C00M(H00I,H00J), C00N(H00L,H00M), C00P(H00N,
 H00P), C00Q(H00Q,H00R), C1(H1A,H1B), C3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00E(H00E), C00G(H00G), C00K(H00K),
 C00O(H00O)
6.c Fitted hexagon refined as free rotating group:
 C00G(C00K,C00I,C00F,C00H,C00O)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd01 Pd 0.18524(2) 0.33006(2) 0.58205(2) 0.04222(13) Uani 1 1 d . . . . .
Cl02 Cl 0.22078(5) 0.30034(6) 0.48015(7) 0.0666(3) Uani 1 1 d . . . . .
Cl03 Cl 0.16345(5) 0.38079(6) 0.66502(8) 0.0628(3) Uani 1 1 d . . . . .
Cl04 Cl 0.12862(10) 0.19123(8) 0.58035(12) 0.1004(6) Uani 1 1 d . U . . .
N005 N 0.29205(16) 0.37810(19) 0.6661(2) 0.0583(8) Uani 1 1 d . U . . .
N006 N 0.12971(17) 0.3482(2) 0.4392(3) 0.0649(10) Uani 1 1 d . U . . .
N007 N 0.24165(18) 0.30076(19) 0.7159(3) 0.0632(9) Uani 1 1 d . U . . .
N008 N 0.07547(16) 0.28031(19) 0.5041(3) 0.0678(11) Uani 1 1 d . U . . .
C009 C 0.0818(2) 0.3311(2) 0.4004(3) 0.0636(11) Uani 1 1 d . U . . .
H009 H 0.075017 0.346485 0.355096 0.076 Uiso 1 1 calc R U . . .
C00A C 0.12634(18) 0.3186(2) 0.5029(3) 0.0526(9) Uani 1 1 d . U . . .
C00B C 0.0476(2) 0.2882(3) 0.4413(4) 0.0697(13) Uani 1 1 d . U . . .
H00B H 0.011808 0.267359 0.430071 0.084 Uiso 1 1 calc R U . . .
C00C C 0.3223(2) 0.3678(3) 0.7217(3) 0.0666(11) Uani 1 1 d . U . . .
H00C H 0.357640 0.390078 0.734772 0.080 Uiso 1 1 calc R U . . .
C00D C 0.24216(19) 0.3367(2) 0.6624(3) 0.0531(9) Uani 1 1 d . U . . .
C00E C 0.2910(2) 0.3199(3) 0.7524(4) 0.0710(12) Uani 1 1 d . U . . .
H00E H 0.300298 0.302378 0.791091 0.085 Uiso 1 1 calc R U . . .
C00G C 0.0873(2) 0.27265(17) 0.7752(2) 0.0939(16) Uani 1 1 d G U . . .
H00G H 0.077248 0.287224 0.817753 0.113 Uiso 1 1 calc R U . . .
C00K C 0.13021(19) 0.26511(17) 0.78604(18) 0.0967(16) Uani 1 1 d G U . . .
H00K H 0.148804 0.274635 0.835803 0.116 Uiso 1 1 calc R U . . .
C00I C 0.14530(14) 0.24332(17) 0.7225(2) 0.0730(12) Uani 1 1 d G U . . .
C00F C 0.11751(15) 0.22908(15) 0.64812(19) 0.0626(9) Uani 1 1 d G U . . .
C00H C 0.07464(14) 0.23663(16) 0.6373(2) 0.0705(11) Uani 1 1 d G U . . .
C00O C 0.05956(15) 0.25841(18) 0.7009(3) 0.0961(16) Uani 1 1 d G U . . .
H00O H 0.030871 0.263455 0.693621 0.115 Uiso 1 1 calc R U . . .
C00J C 0.3103(2) 0.4275(2) 0.6232(4) 0.0751(13) Uani 1 1 d D U . . .
H00A H 0.287192 0.422617 0.576778 0.090 Uiso 1 1 calc R U . . .
H00D H 0.345558 0.439946 0.601624 0.090 Uiso 1 1 calc R U . . .
C00L C 0.1798(2) 0.3895(3) 0.4040(4) 0.0815(14) Uani 1 1 d D U . . .
H00F H 0.177454 0.389551 0.343945 0.098 Uiso 1 1 calc R U . . .
H00H H 0.208198 0.383094 0.418974 0.098 Uiso 1 1 calc R U . . .
C00M C 0.1975(3) 0.2478(3) 0.7337(5) 0.0916(16) Uani 1 1 d . U . . .
H00I H 0.200489 0.238460 0.790381 0.110 Uiso 1 1 calc R U . . .
H00J H 0.199922 0.222637 0.697312 0.110 Uiso 1 1 calc R U . . .
C00N C 0.3110(3) 0.4680(3) 0.6829(5) 0.105(2) Uani 1 1 d D U . . .
H00L H 0.275564 0.455428 0.703780 0.127 Uiso 1 1 calc R U . . .
H00M H 0.333448 0.472001 0.729782 0.127 Uiso 1 1 calc R U . . .
C00P C 0.0500(3) 0.2314(3) 0.5545(5) 0.100(2) Uani 1 1 d . U . . .
H00N H 0.051380 0.203550 0.523893 0.120 Uiso 1 1 calc R U . . .
H00P H 0.013172 0.220769 0.562275 0.120 Uiso 1 1 calc R U . . .
C00Q C 0.1903(3) 0.4415(3) 0.4383(6) 0.116(2) Uani 1 1 d D U . . .
H00Q H 0.191523 0.441142 0.498479 0.140 Uiso 1 1 calc R U . . .
H00R H 0.162510 0.448542 0.421790 0.140 Uiso 1 1 calc R U . . .
C1 C 0.2443(4) 0.4848(4) 0.4030(7) 0.155(4) Uani 1 1 d D U . . .
H1A H 0.259138 0.515250 0.439380 0.186 Uiso 1 1 calc R U . . .
H1B H 0.268568 0.471299 0.401311 0.186 Uiso 1 1 calc R U . . .
C2 C 0.2382(5) 0.5013(6) 0.3165(7) 0.182(5) Uani 1 1 d D U . . .
H2A H 0.258638 0.493832 0.278025 0.273 Uiso 1 1 calc R U . . .
H2B H 0.250285 0.538422 0.315980 0.273 Uiso 1 1 calc R U . . .
H2C H 0.201697 0.482123 0.300583 0.273 Uiso 1 1 calc R U . . .
C3 C 0.3307(5) 0.5210(3) 0.6418(7) 0.148(3) Uani 1 1 d D U . . .
H3A H 0.307282 0.518459 0.597155 0.178 Uiso 1 1 calc R U . . .
H3B H 0.365779 0.533985 0.619200 0.178 Uiso 1 1 calc R U . . .
C5 C 0.3316(7) 0.5580(5) 0.7114(10) 0.215(6) Uani 1 1 d D U . . .
H5A H 0.367426 0.583621 0.724462 0.322 Uiso 1 1 calc DR U . . .
H5B H 0.314446 0.537633 0.759951 0.322 Uiso 1 1 calc R U . . .
H5C H 0.313351 0.575795 0.692748 0.322 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Cl02 2.3327(13) . ?
Pd01 Cl03 2.3124(13) . ?
Pd01 C00A 2.034(4) . ?
Pd01 C00D 2.042(4) . ?
Cl04 C00F 1.699(3) . ?
N005 C00C 1.396(6) . ?
N005 C00D 1.355(6) . ?
N005 C00J 1.445(7) . ?
N006 C009 1.380(6) . ?
N006 C00A 1.314(6) . ?
N006 C00L 1.470(7) . ?
N007 C00D 1.353(6) . ?
N007 C00E 1.392(7) . ?
N007 C00M 1.468(8) . ?
N008 C00A 1.344(6) . ?
N008 C00B 1.389(6) . ?
N008 C00P 1.483(8) . ?
C009 H009 0.9300 . ?
C009 C00B 1.326(8) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00E 1.328(9) . ?
C00E H00E 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00K 1.3900 . ?
C00G C00O 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00I 1.3900 . ?
C00I C00F 1.3900 . ?
C00I C00M 1.479(8) . ?
C00F C00H 1.3900 . ?
C00H C00O 1.3900 . ?
C00H C00P 1.487(7) . ?
C00O H00O 0.9300 . ?
C00J H00A 0.9700 . ?
C00J H00D 0.9700 . ?
C00J C00N 1.520(7) . ?
C00L H00F 0.9700 . ?
C00L H00H 0.9700 . ?
C00L C00Q 1.502(8) . ?
C00M H00I 0.9700 . ?
C00M H00J 0.9700 . ?
C00N H00L 0.9700 . ?
C00N H00M 0.9700 . ?
C00N C3 1.511(8) . ?
C00P H00N 0.9700 . ?
C00P H00P 0.9700 . ?
C00Q H00Q 0.9700 . ?
C00Q H00R 0.9700 . ?
C00Q C1 1.558(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.551(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
Cl03 Pd01 Cl02 164.64(6) . . ?
C00A Pd01 Cl02 89.83(14) . . ?
C00A Pd01 Cl03 89.12(14) . . ?
C00A Pd01 C00D 176.5(2) . . ?
C00D Pd01 Cl02 89.21(13) . . ?
C00D Pd01 Cl03 92.69(14) . . ?
C00C N005 C00J 124.6(5) . . ?
C00D N005 C00C 110.5(5) . . ?
C00D N005 C00J 124.7(4) . . ?
C009 N006 C00L 122.5(4) . . ?
C00A N006 C009 112.8(4) . . ?
C00A N006 C00L 124.0(4) . . ?
C00D N007 C00E 110.5(5) . . ?
C00D N007 C00M 127.4(4) . . ?
C00E N007 C00M 122.1(5) . . ?
C00A N008 C00B 110.4(4) . . ?
C00A N008 C00P 128.8(4) . . ?
C00B N008 C00P 120.4(5) . . ?
N006 C009 H009 127.2 . . ?
C00B C009 N006 105.5(4) . . ?
C00B C009 H009 127.2 . . ?
N006 C00A Pd01 127.1(4) . . ?
N006 C00A N008 104.4(4) . . ?
N008 C00A Pd01 128.5(3) . . ?
N008 C00B H00B 126.5 . . ?
C009 C00B N008 106.9(5) . . ?
C009 C00B H00B 126.5 . . ?
N005 C00C H00C 126.6 . . ?
C00E C00C N005 106.8(5) . . ?
C00E C00C H00C 126.6 . . ?
N005 C00D Pd01 125.1(4) . . ?
N007 C00D Pd01 129.7(4) . . ?
N007 C00D N005 104.8(4) . . ?
N007 C00E H00E 126.3 . . ?
C00C C00E N007 107.3(5) . . ?
C00C C00E H00E 126.3 . . ?
C00K C00G H00G 120.0 . . ?
C00K C00G C00O 120.0 . . ?
C00O C00G H00G 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C00G C00K C00I 120.0 . . ?
C00I C00K H00K 120.0 . . ?
C00K C00I C00F 120.0 . . ?
C00K C00I C00M 114.9(4) . . ?
C00F C00I C00M 123.7(4) . . ?
C00I C00F Cl04 118.4(2) . . ?
C00H C00F Cl04 120.4(2) . . ?
C00H C00F C00I 120.0 . . ?
C00F C00H C00O 120.0 . . ?
C00F C00H C00P 121.7(5) . . ?
C00O C00H C00P 117.3(5) . . ?
C00G C00O H00O 120.0 . . ?
C00H C00O C00G 120.0 . . ?
C00H C00O H00O 120.0 . . ?
N005 C00J H00A 109.8 . . ?
N005 C00J H00D 109.8 . . ?
N005 C00J C00N 109.4(5) . . ?
H00A C00J H00D 108.2 . . ?
C00N C00J H00A 109.8 . . ?
C00N C00J H00D 109.8 . . ?
N006 C00L H00F 110.1 . . ?
N006 C00L H00H 110.1 . . ?
N006 C00L C00Q 107.9(6) . . ?
H00F C00L H00H 108.5 . . ?
C00Q C00L H00F 110.1 . . ?
C00Q C00L H00H 110.1 . . ?
N007 C00M C00I 113.2(5) . . ?
N007 C00M H00I 108.9 . . ?
N007 C00M H00J 108.9 . . ?
C00I C00M H00I 108.9 . . ?
C00I C00M H00J 108.9 . . ?
H00I C00M H00J 107.7 . . ?
C00J C00N H00L 109.2 . . ?
C00J C00N H00M 109.2 . . ?
H00L C00N H00M 107.9 . . ?
C3 C00N C00J 111.8(7) . . ?
C3 C00N H00L 109.2 . . ?
C3 C00N H00M 109.2 . . ?
N008 C00P C00H 114.1(5) . . ?
N008 C00P H00N 108.7 . . ?
N008 C00P H00P 108.7 . . ?
C00H C00P H00N 108.7 . . ?
C00H C00P H00P 108.7 . . ?
H00N C00P H00P 107.6 . . ?
C00L C00Q H00Q 110.2 . . ?
C00L C00Q H00R 110.2 . . ?
C00L C00Q C1 107.4(8) . . ?
H00Q C00Q H00R 108.5 . . ?
C1 C00Q H00Q 110.2 . . ?
C1 C00Q H00R 110.2 . . ?
C00Q C1 H1A 109.4 . . ?
C00Q C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 C00Q 111.2(9) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00N C3 H3A 110.7 . . ?
C00N C3 H3B 110.7 . . ?
C00N C3 C5 105.4(9) . . ?
H3A C3 H3B 108.8 . . ?
C5 C3 H3A 110.7 . . ?
C5 C3 H3B 110.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Cl04 C00F C00H C00O 167.1(3) . . . . ?
Cl04 C00F C00H C00P -24.4(5) . . . . ?
N005 C00C C00E N007 0.0(6) . . . . ?
N005 C00J C00N C3 179.0(7) . . . . ?
N006 C009 C00B N008 0.2(7) . . . . ?
N006 C00L C00Q C1 178.1(7) . . . . ?
C009 N006 C00A Pd01 -176.9(4) . . . . ?
C009 N006 C00A N008 2.1(7) . . . . ?
C009 N006 C00L C00Q 91.8(8) . . . . ?
C00A N006 C009 C00B -1.4(7) . . . . ?
C00A N006 C00L C00Q -98.7(8) . . . . ?
C00A N008 C00B C009 1.1(7) . . . . ?
C00A N008 C00P C00H 31.6(11) . . . . ?
C00B N008 C00A Pd01 177.1(4) . . . . ?
C00B N008 C00A N006 -1.9(7) . . . . ?
C00B N008 C00P C00H -156.8(6) . . . . ?
C00C N005 C00D Pd01 -173.8(4) . . . . ?
C00C N005 C00D N007 0.1(6) . . . . ?
C00C N005 C00J C00N -76.1(7) . . . . ?
C00D N005 C00C C00E -0.1(6) . . . . ?
C00D N005 C00J C00N 99.2(6) . . . . ?
C00D N007 C00E C00C 0.0(7) . . . . ?
C00D N007 C00M C00I -29.0(9) . . . . ?
C00E N007 C00D Pd01 173.5(4) . . . . ?
C00E N007 C00D N005 -0.1(6) . . . . ?
C00E N007 C00M C00I 153.5(5) . . . . ?
C00G C00K C00I C00F 0.0 . . . . ?
C00G C00K C00I C00M 167.4(4) . . . . ?
C00K C00G C00O C00H 0.0 . . . . ?
C00K C00I C00F Cl04 -167.3(3) . . . . ?
C00K C00I C00F C00H 0.0 . . . . ?
C00K C00I C00M N007 -76.5(6) . . . . ?
C00I C00F C00H C00O 0.0 . . . . ?
C00I C00F C00H C00P 168.5(5) . . . . ?
C00F C00I C00M N007 90.3(6) . . . . ?
C00F C00H C00O C00G 0.0 . . . . ?
C00F C00H C00P N008 -86.3(7) . . . . ?
C00O C00G C00K C00I 0.0 . . . . ?
C00O C00H C00P N008 82.5(7) . . . . ?
C00J N005 C00C C00E 175.8(5) . . . . ?
C00J N005 C00D Pd01 10.3(7) . . . . ?
C00J N005 C00D N007 -175.8(5) . . . . ?
C00J C00N C3 C5 -177.2(10) . . . . ?
C00L N006 C009 C00B 169.1(6) . . . . ?
C00L N006 C00A Pd01 12.7(8) . . . . ?
C00L N006 C00A N008 -168.4(6) . . . . ?
C00L C00Q C1 C2 82.3(13) . . . . ?
C00M N007 C00D Pd01 -4.3(9) . . . . ?
C00M N007 C00D N005 -177.9(6) . . . . ?
C00M N007 C00E C00C 177.9(6) . . . . ?
C00M C00I C00F Cl04 26.4(5) . . . . ?
C00M C00I C00F C00H -166.2(5) . . . . ?
C00P N008 C00A Pd01 -10.7(10) . . . . ?
C00P N008 C00A N006 170.3(7) . . . . ?
C00P N008 C00B C009 -171.9(7) . . . . ?
C00P C00H C00O C00G -169.0(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.003 651 99 ' '
2 0.333 0.667 0.347 650 100 ' '
3 0.667 0.333 0.014 649 100 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20231120_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2345372'
loop_
_audit_author_name
_audit_author_address
'Shuai Guo'
;Capital Normal University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H36 N6 O Pd, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C28 H39 B2 F8 N7 O Pd'
_chemical_formula_weight         769.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7077(7)
_cell_length_b                   19.2040(7)
_cell_length_c                   20.5693(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6994.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.90
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.8232.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12271
_reflns_number_total             14285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 4803 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.745(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14285
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+3.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N14 \\sim C57 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F3 \\sim B1 \\sim F2 \\sim F1 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F10 \\sim F11 \\sim B3 \\sim F12 \\sim F9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N13 \\sim C55 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Sof(H15A)=Sof(Pd3)=1-FVAR(1)
 Sof(Pd2)=Sof(H15)=FVAR(1)
 Sof(H16A)=Sof(Pd4)=1-FVAR(2)
 Sof(Pd1)=Sof(H16)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C21(H21A,H21B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C36(H36A,H36B), C43(H43A,H43B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 N16(H16), N16(H16A), C9(H9), C10(H10), C16(H16B), C17(H17), C18(H18),
 C22(H22), C23(H23), N15(H15), N15(H15A), C33(H33), C34(H34), C38(H38),
 C39(H39), C40(H40), C45(H45), C46(H46)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C60(H60A,H60B,
 H60C), C29(H29A,H29B,H29C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5496(6) -0.0016(4) 0.4972(7) 0.0143(17) Uani 0.25(3) 1 d . . P A 1
N16 N 0.5041(3) 0.0733(3) 0.4437(3) 0.0424(13) Uani 1 1 d . . . . .
H16 H 0.493966 0.113709 0.461881 0.051 Uiso 0.25(3) 1 calc R U P A 1
H16A H 0.492982 0.114606 0.459554 0.051 Uiso 0.75(3) 1 calc R U P A 2
O2 O 0.5008(3) 0.0045(3) 0.3525(2) 0.0502(12) Uani 1 1 d . . . . .
N5 N 0.5948(3) -0.0649(3) 0.5678(3) 0.0478(14) Uani 1 1 d . . . . .
N6 N 0.4107(3) -0.0094(3) 0.5920(3) 0.0468(14) Uani 1 1 d . . . . .
N7 N 0.7042(3) 0.0726(3) 0.5052(3) 0.0443(12) Uani 1 1 d . . . . .
N8 N 0.3882(3) -0.0530(3) 0.4978(3) 0.0447(12) Uani 1 1 d . . . . .
N12 N 0.6875(3) 0.0198(4) 0.4142(3) 0.0484(14) Uani 1 1 d . . . . .
C5 C 0.6161(11) 0.2770(7) 0.6257(7) 0.150(7) Uani 1 1 d . . . . .
H5A H 0.571378 0.273647 0.597731 0.225 Uiso 1 1 calc R U . . .
H5B H 0.651944 0.310161 0.606709 0.225 Uiso 1 1 calc R U . . .
H5C H 0.600943 0.293188 0.668953 0.225 Uiso 1 1 calc R U . . .
C6 C 0.6524(7) 0.2074(5) 0.6312(5) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.702560 0.212701 0.651768 0.092 Uiso 1 1 calc R U . . .
H6B H 0.621225 0.177373 0.659673 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6615(7) 0.1733(5) 0.5680(5) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.695247 0.202291 0.540768 0.098 Uiso 1 1 calc R U . . .
H7B H 0.611634 0.171675 0.546217 0.098 Uiso 1 1 calc R U . . .
C8 C 0.6931(5) 0.1004(4) 0.5707(4) 0.0500(17) Uani 1 1 d . . . . .
H8A H 0.741986 0.100917 0.594064 0.060 Uiso 1 1 calc R U . . .
H8B H 0.657953 0.069953 0.595011 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7668(4) 0.0870(4) 0.4659(4) 0.0548(19) Uani 1 1 d . . . . .
H9 H 0.809188 0.114713 0.477416 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7562(4) 0.0552(5) 0.4103(4) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.789281 0.056003 0.373958 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6555(4) 0.0325(3) 0.4721(3) 0.0407(14) Uani 1 1 d . . . . .
C12 C 0.4892(4) 0.0647(4) 0.3841(4) 0.0493(17) Uani 1 1 d . . . . .
C13 C 0.4577(5) 0.1193(4) 0.3402(5) 0.068(2) Uani 1 1 d . . . . .
H13A H 0.442643 0.159892 0.365938 0.103 Uiso 1 1 calc R U . . .
H13B H 0.413606 0.100697 0.317215 0.103 Uiso 1 1 calc R U . . .
H13C H 0.496224 0.133150 0.308475 0.103 Uiso 1 1 calc R U . . .
C14 C 0.6584(5) -0.0199(6) 0.3587(4) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.700738 -0.043410 0.336189 0.080 Uiso 1 1 calc R U . . .
H14B H 0.634046 0.012230 0.327388 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6020(4) -0.0733(4) 0.3809(3) 0.0480(17) Uani 1 1 d . . . . .
C16 C 0.6227(5) -0.1397(5) 0.4022(4) 0.061(2) Uani 1 1 d . . . . .
H16B H 0.674022 -0.153828 0.398984 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5719(5) -0.1838(4) 0.4270(4) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.587715 -0.228900 0.440264 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4965(5) -0.1652(4) 0.4338(4) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.461380 -0.197010 0.452210 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5250(4) -0.0560(3) 0.3844(3) 0.0395(14) Uani 1 1 d . . . . .
C20 C 0.4725(4) -0.0992(3) 0.4133(3) 0.0413(15) Uani 1 1 d . . . . .
C21 C 0.3939(4) -0.0745(4) 0.4275(4) 0.0535(19) Uani 1 1 d . . . . .
H21A H 0.357349 -0.112353 0.418515 0.064 Uiso 1 1 calc R U . . .
H21B H 0.381372 -0.034533 0.399161 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3228(4) -0.0596(4) 0.5346(4) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.276799 -0.080457 0.520905 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3362(4) -0.0317(4) 0.5923(4) 0.057(2) Uani 1 1 d . . . . .
H23 H 0.301402 -0.027737 0.627245 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4426(4) -0.0227(3) 0.5333(3) 0.0421(14) Uani 1 1 d . . . . .
C25 C 0.4486(5) 0.0231(4) 0.6474(4) 0.0575(18) Uani 1 1 d . . . . .
H25A H 0.503030 0.028483 0.637685 0.069 Uiso 1 1 calc R U . . .
H25B H 0.443504 -0.007086 0.686121 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4140(6) 0.0943(4) 0.6614(4) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.420237 0.124702 0.622932 0.076 Uiso 1 1 calc R U . . .
H26B H 0.359228 0.088899 0.669702 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4508(7) 0.1284(5) 0.7197(5) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.448050 0.096547 0.757513 0.099 Uiso 1 1 calc R U . . .
H27B H 0.504690 0.137428 0.710202 0.099 Uiso 1 1 calc R U . . .
C28 C 0.4119(10) 0.1956(5) 0.7359(6) 0.127(6) Uani 1 1 d . . . . .
H28A H 0.426820 0.231322 0.704386 0.191 Uiso 1 1 calc R U . . .
H28B H 0.426478 0.210392 0.779693 0.191 Uiso 1 1 calc R U . . .
H28C H 0.357102 0.188875 0.734057 0.191 Uiso 1 1 calc R U . . .
C59 C 0.6171(4) -0.1030(4) 0.6054(4) 0.0470(17) Uani 1 1 d . . . . .
C60 C 0.6463(6) -0.1519(5) 0.6535(4) 0.069(2) Uani 1 1 d . . . . .
H60A H 0.684782 -0.181590 0.633356 0.104 Uiso 1 1 calc R U . . .
H60B H 0.604945 -0.181025 0.669812 0.104 Uiso 1 1 calc R U . . .
H60C H 0.668838 -0.126092 0.689747 0.104 Uiso 1 1 calc R U . . .
Pd2 Pd 0.0538(2) 0.0189(3) 0.50781(12) 0.0300(4) Uani 0.84(2) 1 d . . P B 1
N15 N -0.0001(3) 0.0806(3) 0.4449(3) 0.0422(13) Uani 1 1 d . . . . .
H15 H -0.012351 0.122200 0.459431 0.051 Uiso 0.84(2) 1 calc R U P B 1
H15A H -0.005869 0.123202 0.459866 0.051 Uiso 0.16(2) 1 calc R U P B 2
O1 O -0.0089(3) 0.0049(2) 0.3583(2) 0.0456(11) Uani 1 1 d . . . . .
N3 N -0.0800(3) 0.0016(3) 0.6020(3) 0.0469(14) Uani 1 1 d . . . . .
N4 N -0.1044(3) -0.0516(3) 0.5122(3) 0.0437(13) Uani 1 1 d . . . . .
N9 N 0.1040(3) -0.0459(3) 0.5722(3) 0.0487(14) Uani 1 1 d . . . . .
N10 N 0.1846(3) 0.0351(3) 0.4116(3) 0.0492(14) Uani 1 1 d . . . . .
N11 N 0.2068(3) 0.0878(3) 0.5018(4) 0.0564(15) Uani 1 1 d . . . . .
C29 C 0.1367(11) 0.2907(7) 0.6296(7) 0.146(7) Uani 1 1 d . . . . .
H29A H 0.083985 0.287688 0.615294 0.219 Uiso 1 1 calc R U . . .
H29B H 0.165702 0.318265 0.598285 0.219 Uiso 1 1 calc R U . . .
H29C H 0.138797 0.313146 0.672406 0.219 Uiso 1 1 calc R U . . .
C30 C 0.1684(8) 0.2214(6) 0.6340(5) 0.090(3) Uani 1 1 d . . . . .
H30A H 0.135947 0.191799 0.661824 0.108 Uiso 1 1 calc R U . . .
H30B H 0.219201 0.223637 0.653999 0.108 Uiso 1 1 calc R U . . .
C31 C 0.1740(7) 0.1899(6) 0.5666(5) 0.087(3) Uani 1 1 d . . . . .
H31A H 0.124041 0.192985 0.545158 0.104 Uiso 1 1 calc R U . . .
H31B H 0.210174 0.217543 0.540471 0.104 Uiso 1 1 calc R U . . .
C32 C 0.1986(5) 0.1166(5) 0.5671(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.247613 0.113139 0.590072 0.077 Uiso 1 1 calc R U . . .
H32B H 0.161308 0.088505 0.591529 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2672(4) 0.1003(5) 0.4608(5) 0.067(2) Uani 1 1 d . . . . .
H33 H 0.310294 0.127781 0.470763 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2544(4) 0.0675(5) 0.4052(5) 0.062(2) Uani 1 1 d . . . . .
H34 H 0.286621 0.066262 0.368329 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1552(4) 0.0481(4) 0.4710(4) 0.0477(16) Uani 1 1 d . . . . .
C36 C 0.1510(4) -0.0052(5) 0.3574(4) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.191639 -0.025756 0.330497 0.070 Uiso 1 1 calc R U . . .
H36B H 0.120801 0.026234 0.329405 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1012(4) -0.0622(4) 0.3836(3) 0.0444(16) Uani 1 1 d . . . . .
C38 C 0.1299(5) -0.1246(5) 0.4059(4) 0.057(2) Uani 1 1 d . . . . .
H38 H 0.181973 -0.134410 0.399931 0.069 Uiso 1 1 calc R U . . .
C39 C 0.0853(5) -0.1724(4) 0.4363(4) 0.056(2) Uani 1 1 d . . . . .
H39 H 0.106442 -0.215500 0.450003 0.067 Uiso 1 1 calc R U . . .
C40 C 0.0107(5) -0.1590(4) 0.4473(4) 0.057(2) Uani 1 1 d . . . . .
H40 H -0.019219 -0.192368 0.469713 0.068 Uiso 1 1 calc R U . . .
C41 C -0.0223(4) -0.0968(3) 0.4261(4) 0.0428(16) Uani 1 1 d . . . . .
C42 C 0.0236(4) -0.0511(3) 0.3918(3) 0.0404(15) Uani 1 1 d . . . . .
C43 C -0.1016(4) -0.0781(4) 0.4440(4) 0.0470(17) Uani 1 1 d . . . . .
H43A H -0.120664 -0.041839 0.413988 0.056 Uiso 1 1 calc R U . . .
H43B H -0.134393 -0.119572 0.439847 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0505(4) -0.0131(3) 0.5431(3) 0.0404(13) Uani 1 1 d . . . . .
C45 C -0.1658(4) -0.0610(4) 0.5527(4) 0.055(2) Uani 1 1 d . . . . .
H45 H -0.210142 -0.086949 0.543179 0.066 Uiso 1 1 calc R U . . .
C46 C -0.1510(5) -0.0269(4) 0.6075(4) 0.059(2) Uani 1 1 d . . . . .
H46 H -0.183717 -0.022840 0.643937 0.071 Uiso 1 1 calc R U . . .
C47 C -0.0415(5) 0.0425(5) 0.6524(4) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.009191 0.056666 0.637084 0.081 Uiso 1 1 calc R U . . .
H47B H -0.035445 0.014260 0.692324 0.081 Uiso 1 1 calc R U . . .
C48 C -0.0911(6) 0.1092(6) 0.6673(5) 0.080(3) Uani 1 1 d . . . . .
H48A H -0.099984 0.134944 0.626326 0.096 Uiso 1 1 calc R U . . .
H48B H -0.140843 0.094210 0.684357 0.096 Uiso 1 1 calc R U . . .
C49 C -0.0556(7) 0.1558(6) 0.7144(5) 0.093(3) Uani 1 1 d . . . . .
H49A H -0.009157 0.176121 0.695417 0.112 Uiso 1 1 calc R U . . .
H49B H -0.041225 0.129285 0.753790 0.112 Uiso 1 1 calc R U . . .
C50 C -0.1090(8) 0.2123(6) 0.7321(6) 0.104(4) Uani 1 1 d . . . . .
H50A H -0.129682 0.233258 0.692505 0.156 Uiso 1 1 calc R U . . .
H50B H -0.082400 0.247935 0.757378 0.156 Uiso 1 1 calc R U . . .
H50C H -0.150317 0.192966 0.758251 0.156 Uiso 1 1 calc R U . . .
C51 C -0.0191(4) 0.0674(4) 0.3864(4) 0.0449(16) Uani 1 1 d . . . . .
C52 C -0.0541(5) 0.1177(4) 0.3406(4) 0.060(2) Uani 1 1 d . . . . .
H52A H -0.074483 0.157271 0.365043 0.090 Uiso 1 1 calc R U . . .
H52B H -0.094957 0.094708 0.316766 0.090 Uiso 1 1 calc R U . . .
H52C H -0.015847 0.134311 0.309856 0.090 Uiso 1 1 calc R U . . .
C53 C 0.1284(5) -0.0827(5) 0.6100(4) 0.0536(19) Uani 1 1 d . . . . .
C54 C 0.1589(6) -0.1300(5) 0.6579(4) 0.071(2) Uani 1 1 d . . . . .
H54A H 0.205146 -0.151338 0.640964 0.106 Uiso 1 1 calc R U . . .
H54B H 0.121710 -0.166497 0.667298 0.106 Uiso 1 1 calc R U . . .
H54C H 0.170393 -0.104380 0.697849 0.106 Uiso 1 1 calc R U . . .
F1 F 0.7352(4) -0.1949(3) 0.5202(5) 0.134(3) Uani 1 1 d . U . . .
F2 F 0.7354(4) -0.2834(4) 0.4529(4) 0.121(3) Uani 1 1 d . U . . .
F3 F 0.7734(5) -0.2927(6) 0.5514(5) 0.164(4) Uani 1 1 d . U . . .
F4 F 0.8486(4) -0.2402(3) 0.4898(4) 0.122(3) Uani 1 1 d . U . . .
B1 B 0.7736(5) -0.2488(4) 0.4973(5) 0.054(2) Uani 1 1 d . U . . .
F5 F 0.7132(6) -0.0373(4) 0.7548(4) 0.160(4) Uani 1 1 d . . . . .
F6 F 0.7375(4) 0.0664(4) 0.7192(3) 0.112(3) Uani 1 1 d . . . . .
F7 F 0.6641(3) 0.0514(4) 0.8039(2) 0.096(2) Uani 1 1 d . . . . .
F8 F 0.6222(3) 0.0230(4) 0.7040(3) 0.104(2) Uani 1 1 d . . . . .
B4 B 0.6830(5) 0.0271(6) 0.7462(4) 0.055(2) Uani 1 1 d . . . . .
F9 F 0.4713(6) 0.2947(4) 0.4798(5) 0.161(4) Uani 1 1 d . U . . .
F10 F 0.4419(5) 0.1885(3) 0.5081(4) 0.140(3) Uani 1 1 d . U . . .
F11 F 0.3669(6) 0.2437(6) 0.4453(5) 0.166(4) Uani 1 1 d . U . . .
F12 F 0.3806(6) 0.2766(6) 0.5478(6) 0.170(4) Uani 1 1 d . U . . .
B3 B 0.4175(9) 0.2507(5) 0.4967(7) 0.089(4) Uani 1 1 d . U . . .
F13 F 0.3361(5) 0.0119(4) 0.2820(3) 0.124(3) Uani 1 1 d . . . . .
F14 F 0.3784(4) -0.0676(6) 0.2128(4) 0.158(4) Uani 1 1 d . . . . .
F15 F 0.2986(4) -0.0917(4) 0.2957(3) 0.121(3) Uani 1 1 d . . . . .
F16 F 0.2614(4) -0.0356(6) 0.2096(4) 0.144(3) Uani 1 1 d . . . . .
B2 B 0.3177(6) -0.0465(5) 0.2483(4) 0.056(2) Uani 1 1 d . . . . .
N13 N 0.4701(7) -0.3425(6) 0.3218(7) 0.128(4) Uani 1 1 d . U . . .
C55 C 0.4240(8) -0.3038(7) 0.3201(6) 0.095(3) Uani 1 1 d . U . . .
C56 C 0.3654(8) -0.2507(8) 0.3159(6) 0.116(5) Uani 1 1 d . U . . .
H56A H 0.323609 -0.268073 0.289225 0.174 Uiso 1 1 calc R U . . .
H56B H 0.386361 -0.208554 0.296075 0.174 Uiso 1 1 calc R U . . .
H56C H 0.346886 -0.239900 0.359651 0.174 Uiso 1 1 calc R U . . .
N14 N 0.4444(10) -0.1599(7) 0.6913(8) 0.161(6) Uani 1 1 d . U . . .
C57 C 0.4082(10) -0.2070(8) 0.6872(8) 0.124(5) Uani 1 1 d . U . . .
C58 C 0.3600(9) -0.2683(7) 0.6825(6) 0.117(5) Uani 1 1 d . U . . .
H58A H 0.337265 -0.270409 0.639166 0.175 Uiso 1 1 calc R U . . .
H58B H 0.320103 -0.265567 0.715418 0.175 Uiso 1 1 calc R U . . .
H58C H 0.390391 -0.310270 0.689925 0.175 Uiso 1 1 calc R U . . .
Pd3 Pd 0.0454(7) 0.0021(13) 0.5081(5) 0.023(2) Uani 0.16(2) 1 d . . P B 2
Pd4 Pd 0.5501(2) 0.0050(3) 0.5077(4) 0.0333(8) Uani 0.75(3) 1 d . . P 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 N16 1.983(10) . ?
Pd1 N5 2.056(11) . ?
Pd1 C11 2.052(12) . ?
Pd1 C19 2.582(16) . ?
Pd1 C24 2.076(12) . ?
N16 H16 0.8800 . ?
N16 H16A 0.8800 . ?
N16 C12 1.264(10) . ?
N16 Pd4 2.030(7) . ?
O2 C12 1.342(9) . ?
O2 C19 1.402(8) . ?
N5 C59 1.136(9) . ?
N5 Pd4 1.988(7) . ?
N6 C23 1.387(9) . ?
N6 C24 1.359(8) . ?
N6 C25 1.461(10) . ?
N7 C8 1.462(9) . ?
N7 C9 1.400(9) . ?
N7 C11 1.341(9) . ?
N8 C21 1.507(10) . ?
N8 C22 1.390(9) . ?
N8 C24 1.340(9) . ?
N12 C10 1.396(9) . ?
N12 C11 1.340(9) . ?
N12 C14 1.467(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.489(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.464(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.310(11) . ?
C10 H10 0.9500 . ?
C11 Pd4 2.074(8) . ?
C12 C13 1.493(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(12) . ?
C15 C16 1.397(12) . ?
C15 C19 1.405(10) . ?
C16 H16B 0.9500 . ?
C16 C17 1.337(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(12) . ?
C18 H18 0.9500 . ?
C18 C20 1.401(11) . ?
C19 C20 1.381(9) . ?
C20 C21 1.500(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.323(11) . ?
C23 H23 0.9500 . ?
C24 Pd4 2.046(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.526(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.500(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C59 C60 1.460(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Pd2 N15 1.998(6) . ?
Pd2 N9 2.023(7) . ?
Pd2 C35 2.027(8) . ?
Pd2 C44 2.077(8) . ?
N15 H15 0.8800 . ?
N15 H15A 0.8800 . ?
N15 C51 1.274(10) . ?
N15 Pd3 2.148(19) . ?
O1 C42 1.401(8) . ?
O1 C51 1.345(9) . ?
N3 C44 1.349(8) . ?
N3 C46 1.377(10) . ?
N3 C47 1.468(10) . ?
N4 C43 1.493(9) . ?
N4 C44 1.365(9) . ?
N4 C45 1.381(9) . ?
N9 C53 1.136(10) . ?
N9 Pd3 1.915(15) . ?
N10 C34 1.390(9) . ?
N10 C35 1.351(9) . ?
N10 C36 1.482(10) . ?
N11 C32 1.459(11) . ?
N11 C33 1.383(11) . ?
N11 C35 1.350(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.448(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.474(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.326(13) . ?
C34 H34 0.9500 . ?
C35 Pd3 2.267(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.505(11) . ?
C37 C38 1.380(11) . ?
C37 C42 1.401(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(11) . ?
C41 C42 1.389(10) . ?
C41 C43 1.496(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 Pd3 1.868(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.330(12) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.583(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.461(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.486(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.484(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.444(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
F1 B1 1.325(9) . ?
F2 B1 1.316(10) . ?
F3 B1 1.395(12) . ?
F4 B1 1.347(11) . ?
F5 B4 1.359(13) . ?
F6 B4 1.346(10) . ?
F7 B4 1.317(11) . ?
F8 B4 1.386(10) . ?
F9 B3 1.319(16) . ?
F10 B3 1.292(12) . ?
F11 B3 1.392(16) . ?
F12 B3 1.334(17) . ?
F13 B2 1.359(12) . ?
F14 B2 1.362(11) . ?
F15 B2 1.349(11) . ?
F16 B2 1.291(12) . ?
N13 C55 1.106(15) . ?
C55 C56 1.456(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N14 C57 1.111(17) . ?
C57 C58 1.458(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Pd1 N5 168.4(8) . . ?
N16 Pd1 C11 90.0(4) . . ?
N16 Pd1 C19 74.1(5) . . ?
N16 Pd1 C24 88.2(4) . . ?
N5 Pd1 C19 117.4(5) . . ?
N5 Pd1 C24 89.3(5) . . ?
C11 Pd1 N5 90.7(5) . . ?
C11 Pd1 C19 93.3(6) . . ?
C11 Pd1 C24 170.7(8) . . ?
C24 Pd1 C19 95.0(5) . . ?
Pd1 N16 H16 119.1 . . ?
C12 N16 Pd1 121.9(7) . . ?
C12 N16 H16 119.1 . . ?
C12 N16 H16A 115.6 . . ?
C12 N16 Pd4 128.9(6) . . ?
Pd4 N16 H16A 115.6 . . ?
C12 O2 C19 122.2(5) . . ?
C59 N5 Pd1 175.9(7) . . ?
C59 N5 Pd4 175.3(7) . . ?
C23 N6 C25 124.5(6) . . ?
C24 N6 C23 109.9(6) . . ?
C24 N6 C25 125.6(6) . . ?
C9 N7 C8 124.5(6) . . ?
C11 N7 C8 126.3(6) . . ?
C11 N7 C9 109.2(6) . . ?
C22 N8 C21 123.6(6) . . ?
C24 N8 C21 126.4(5) . . ?
C24 N8 C22 110.0(6) . . ?
C10 N12 C14 121.0(6) . . ?
C11 N12 C10 109.3(6) . . ?
C11 N12 C14 129.7(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.4(9) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C6 C7 C8 115.0(8) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
N7 C8 C7 110.7(6) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N7 C9 H9 126.3 . . ?
C10 C9 N7 107.4(6) . . ?
C10 C9 H9 126.3 . . ?
N12 C10 H10 126.2 . . ?
C9 C10 N12 107.6(6) . . ?
C9 C10 H10 126.2 . . ?
N7 C11 Pd1 129.9(6) . . ?
N7 C11 Pd4 123.0(5) . . ?
N12 C11 Pd1 123.5(6) . . ?
N12 C11 N7 106.6(6) . . ?
N12 C11 Pd4 130.3(6) . . ?
N16 C12 O2 123.4(7) . . ?
N16 C12 C13 124.9(8) . . ?
O2 C12 C13 111.6(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N12 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
N12 C14 C15 110.5(6) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C16 C15 C14 122.9(8) . . ?
C16 C15 C19 117.0(8) . . ?
C19 C15 C14 119.9(7) . . ?
C15 C16 H16B 119.3 . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H16B 119.3 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(8) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C20 119.6(8) . . ?
C20 C18 H18 120.2 . . ?
O2 C19 Pd1 97.9(4) . . ?
O2 C19 C15 118.0(6) . . ?
C15 C19 Pd1 88.7(5) . . ?
C20 C19 Pd1 88.4(5) . . ?
C20 C19 O2 119.6(6) . . ?
C20 C19 C15 122.2(7) . . ?
C18 C20 C21 120.5(7) . . ?
C19 C20 C18 118.0(7) . . ?
C19 C20 C21 121.3(7) . . ?
N8 C21 H21A 109.7 . . ?
N8 C21 H21B 109.7 . . ?
C20 C21 N8 109.6(6) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N8 C22 H22 126.2 . . ?
C23 C22 N8 107.5(7) . . ?
C23 C22 H22 126.2 . . ?
N6 C23 H23 126.5 . . ?
C22 C23 N6 107.0(7) . . ?
C22 C23 H23 126.5 . . ?
N6 C24 Pd1 131.3(7) . . ?
N6 C24 Pd4 124.5(6) . . ?
N8 C24 Pd1 123.1(6) . . ?
N8 C24 N6 105.5(6) . . ?
N8 C24 Pd4 129.9(5) . . ?
N6 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
N6 C25 C26 110.3(7) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.4(8) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.5(10) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C59 C60 179.6(9) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N15 Pd2 N9 177.4(4) . . ?
N15 Pd2 C35 91.0(3) . . ?
N15 Pd2 C44 88.7(3) . . ?
N9 Pd2 C35 91.5(3) . . ?
N9 Pd2 C44 88.8(3) . . ?
C35 Pd2 C44 178.2(4) . . ?
Pd2 N15 H15 115.9 . . ?
C51 N15 Pd2 128.3(5) . . ?
C51 N15 H15 115.9 . . ?
C51 N15 H15A 119.0 . . ?
C51 N15 Pd3 122.0(7) . . ?
Pd3 N15 H15A 119.0 . . ?
C51 O1 C42 121.9(5) . . ?
C44 N3 C46 110.1(6) . . ?
C44 N3 C47 124.5(6) . . ?
C46 N3 C47 125.3(6) . . ?
C44 N4 C43 126.8(5) . . ?
C44 N4 C45 109.9(6) . . ?
C45 N4 C43 123.2(6) . . ?
C53 N9 Pd2 176.1(6) . . ?
C53 N9 Pd3 167.7(9) . . ?
C34 N10 C36 121.3(6) . . ?
C35 N10 C34 110.2(7) . . ?
C35 N10 C36 128.5(6) . . ?
C33 N11 C32 124.9(7) . . ?
C35 N11 C32 125.4(7) . . ?
C35 N11 C33 109.6(7) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C31 109.6(10) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 113.2(8) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
N11 C32 C31 112.6(8) . . ?
N11 C32 H32A 109.1 . . ?
N11 C32 H32B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N11 C33 H33 125.9 . . ?
C34 C33 N11 108.1(7) . . ?
C34 C33 H33 125.9 . . ?
N10 C34 H34 126.8 . . ?
C33 C34 N10 106.5(7) . . ?
C33 C34 H34 126.8 . . ?
N10 C35 Pd2 128.9(5) . . ?
N10 C35 Pd3 124.3(6) . . ?
N11 C35 Pd2 125.5(6) . . ?
N11 C35 N10 105.6(6) . . ?
N11 C35 Pd3 130.0(6) . . ?
N10 C36 H36A 109.6 . . ?
N10 C36 H36B 109.6 . . ?
N10 C36 C37 110.1(6) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C38 C37 C36 122.4(7) . . ?
C38 C37 C42 116.9(7) . . ?
C42 C37 C36 120.4(7) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(8) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(8) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C43 121.3(7) . . ?
C42 C41 C40 117.0(7) . . ?
C42 C41 C43 121.5(7) . . ?
C37 C42 O1 117.5(6) . . ?
C41 C42 O1 119.6(6) . . ?
C41 C42 C37 122.6(7) . . ?
N4 C43 C41 110.2(6) . . ?
N4 C43 H43A 109.6 . . ?
N4 C43 H43B 109.6 . . ?
C41 C43 H43A 109.6 . . ?
C41 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N3 C44 Pd2 126.6(5) . . ?
N3 C44 N4 105.1(6) . . ?
N3 C44 Pd3 131.8(7) . . ?
N4 C44 Pd2 128.3(5) . . ?
N4 C44 Pd3 122.7(7) . . ?
N4 C45 H45 126.5 . . ?
C46 C45 N4 107.0(7) . . ?
C46 C45 H45 126.5 . . ?
N3 C46 H46 126.1 . . ?
C45 C46 N3 107.8(7) . . ?
C45 C46 H46 126.1 . . ?
N3 C47 H47A 110.1 . . ?
N3 C47 H47B 110.1 . . ?
N3 C47 C48 108.2(8) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 112.6(9) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C48 C49 C50 109.6(11) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N15 C51 O1 123.3(6) . . ?
N15 C51 C52 125.4(7) . . ?
O1 C51 C52 111.3(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 C54 179.4(11) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F1 B1 F3 100.7(9) . . ?
F1 B1 F4 116.8(7) . . ?
F2 B1 F1 112.1(8) . . ?
F2 B1 F3 104.3(8) . . ?
F2 B1 F4 119.3(8) . . ?
F4 B1 F3 99.8(8) . . ?
F5 B4 F8 109.6(9) . . ?
F6 B4 F5 106.3(9) . . ?
F6 B4 F8 109.2(7) . . ?
F7 B4 F5 107.8(8) . . ?
F7 B4 F6 110.8(9) . . ?
F7 B4 F8 112.8(8) . . ?
F9 B3 F11 109.1(12) . . ?
F9 B3 F12 108.8(9) . . ?
F10 B3 F9 113.4(14) . . ?
F10 B3 F11 105.3(9) . . ?
F10 B3 F12 111.5(13) . . ?
F12 B3 F11 108.6(14) . . ?
F13 B2 F14 109.3(9) . . ?
F15 B2 F13 102.8(8) . . ?
F15 B2 F14 113.1(9) . . ?
F16 B2 F13 111.5(10) . . ?
F16 B2 F14 109.1(8) . . ?
F16 B2 F15 110.8(9) . . ?
N13 C55 C56 177.4(15) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N14 C57 C58 179(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N15 Pd3 C35 81.1(7) . . ?
N9 Pd3 N15 163.4(12) . . ?
N9 Pd3 C35 87.4(5) . . ?
C44 Pd3 N15 90.1(6) . . ?
C44 Pd3 N9 98.7(8) . . ?
C44 Pd3 C35 166.0(13) . . ?
N16 Pd4 C11 88.1(3) . . ?
N16 Pd4 C24 87.7(3) . . ?
N5 Pd4 N16 177.7(6) . . ?
N5 Pd4 C11 92.0(3) . . ?
N5 Pd4 C24 92.0(3) . . ?
C24 Pd4 C11 174.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N16 C12 O2 1.8(11) . . . . ?
Pd1 N16 C12 C13 -177.6(7) . . . . ?
Pd1 C19 C20 C18 -93.8(7) . . . . ?
Pd1 C19 C20 C21 81.1(7) . . . . ?
O2 C19 C20 C18 168.1(6) . . . . ?
O2 C19 C20 C21 -17.1(10) . . . . ?
N6 C25 C26 C27 178.4(7) . . . . ?
N7 C9 C10 N12 -0.7(10) . . . . ?
N8 C22 C23 N6 -1.6(9) . . . . ?
N12 C14 C15 C16 -86.2(10) . . . . ?
N12 C14 C15 C19 90.2(9) . . . . ?
C5 C6 C7 C8 -176.0(12) . . . . ?
C6 C7 C8 N7 -176.7(9) . . . . ?
C8 N7 C9 C10 -178.0(7) . . . . ?
C8 N7 C11 Pd1 2.4(10) . . . . ?
C8 N7 C11 N12 179.1(6) . . . . ?
C8 N7 C11 Pd4 2.7(9) . . . . ?
C9 N7 C8 C7 81.8(10) . . . . ?
C9 N7 C11 Pd1 -174.8(6) . . . . ?
C9 N7 C11 N12 1.9(8) . . . . ?
C9 N7 C11 Pd4 -174.5(5) . . . . ?
C10 N12 C11 Pd1 174.6(6) . . . . ?
C10 N12 C11 N7 -2.4(8) . . . . ?
C10 N12 C11 Pd4 173.7(6) . . . . ?
C10 N12 C14 C15 158.7(7) . . . . ?
C11 N7 C8 C7 -95.1(9) . . . . ?
C11 N7 C9 C10 -0.7(9) . . . . ?
C11 N12 C10 C9 1.9(10) . . . . ?
C11 N12 C14 C15 -25.5(13) . . . . ?
C12 O2 C19 Pd1 -6.9(7) . . . . ?
C12 O2 C19 C15 -99.7(8) . . . . ?
C12 O2 C19 C20 85.7(8) . . . . ?
C14 N12 C10 C9 178.5(8) . . . . ?
C14 N12 C11 Pd1 -1.6(12) . . . . ?
C14 N12 C11 N7 -178.6(8) . . . . ?
C14 N12 C11 Pd4 -2.5(12) . . . . ?
C14 C15 C16 C17 174.1(7) . . . . ?
C14 C15 C19 Pd1 -83.1(7) . . . . ?
C14 C15 C19 O2 15.2(10) . . . . ?
C14 C15 C19 C20 -170.4(7) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C15 C19 C20 C18 -6.3(10) . . . . ?
C15 C19 C20 C21 168.6(7) . . . . ?
C16 C15 C19 Pd1 93.5(7) . . . . ?
C16 C15 C19 O2 -168.2(6) . . . . ?
C16 C15 C19 C20 6.2(10) . . . . ?
C16 C17 C18 C20 1.1(13) . . . . ?
C17 C18 C20 C19 2.5(11) . . . . ?
C17 C18 C20 C21 -172.3(7) . . . . ?
C18 C20 C21 N8 76.3(8) . . . . ?
C19 O2 C12 N16 5.1(11) . . . . ?
C19 O2 C12 C13 -175.4(6) . . . . ?
C19 C15 C16 C17 -2.4(12) . . . . ?
C19 C20 C21 N8 -98.4(8) . . . . ?
C21 N8 C22 C23 -175.9(7) . . . . ?
C21 N8 C24 Pd1 -1.9(9) . . . . ?
C21 N8 C24 N6 176.6(6) . . . . ?
C21 N8 C24 Pd4 -0.3(10) . . . . ?
C22 N8 C21 C20 -148.0(7) . . . . ?
C22 N8 C24 Pd1 -179.4(6) . . . . ?
C22 N8 C24 N6 -0.9(8) . . . . ?
C22 N8 C24 Pd4 -177.7(6) . . . . ?
C23 N6 C24 Pd1 178.2(6) . . . . ?
C23 N6 C24 N8 -0.1(8) . . . . ?
C23 N6 C24 Pd4 177.0(5) . . . . ?
C23 N6 C25 C26 -67.1(10) . . . . ?
C24 N6 C23 C22 1.1(9) . . . . ?
C24 N6 C25 C26 113.4(8) . . . . ?
C24 N8 C21 C20 34.9(10) . . . . ?
C24 N8 C22 C23 1.6(9) . . . . ?
C25 N6 C23 C22 -178.5(7) . . . . ?
C25 N6 C24 Pd1 -2.2(11) . . . . ?
C25 N6 C24 N8 179.5(6) . . . . ?
C25 N6 C24 Pd4 -3.4(10) . . . . ?
C25 C26 C27 C28 -175.5(9) . . . . ?
Pd2 N15 C51 O1 4.4(10) . . . . ?
Pd2 N15 C51 C52 -175.1(6) . . . . ?
N3 C44 Pd3 N15 -109.6(7) . . . . ?
N3 C44 Pd3 N9 56.3(14) . . . . ?
N3 C44 Pd3 C35 -59(3) . . . . ?
N3 C47 C48 C49 -176.7(8) . . . . ?
N4 C44 Pd3 N15 78.7(10) . . . . ?
N4 C44 Pd3 N9 -115.4(7) . . . . ?
N4 C44 Pd3 C35 129(2) . . . . ?
N4 C45 C46 N3 -2.0(9) . . . . ?
N10 C36 C37 C38 -80.6(9) . . . . ?
N10 C36 C37 C42 93.5(8) . . . . ?
N11 C33 C34 N10 1.0(10) . . . . ?
C29 C30 C31 C32 -174.2(13) . . . . ?
C30 C31 C32 N11 -177.6(9) . . . . ?
C32 N11 C33 C34 -178.2(8) . . . . ?
C32 N11 C35 Pd2 0.0(11) . . . . ?
C32 N11 C35 N10 178.0(7) . . . . ?
C32 N11 C35 Pd3 -6.7(13) . . . . ?
C33 N11 C32 C31 77.6(11) . . . . ?
C33 N11 C35 Pd2 -176.7(6) . . . . ?
C33 N11 C35 N10 1.3(9) . . . . ?
C33 N11 C35 Pd3 176.5(9) . . . . ?
C34 N10 C35 Pd2 177.2(6) . . . . ?
C34 N10 C35 N11 -0.7(9) . . . . ?
C34 N10 C35 Pd3 -176.3(8) . . . . ?
C34 N10 C36 C37 150.9(7) . . . . ?
C35 N10 C34 C33 -0.2(10) . . . . ?
C35 N10 C36 C37 -31.1(11) . . . . ?
C35 N11 C32 C31 -98.6(10) . . . . ?
C35 N11 C33 C34 -1.4(10) . . . . ?
C36 N10 C34 C33 178.2(8) . . . . ?
C36 N10 C35 Pd2 -1.0(12) . . . . ?
C36 N10 C35 N11 -178.9(7) . . . . ?
C36 N10 C35 Pd3 5.5(13) . . . . ?
C36 C37 C38 C39 172.4(7) . . . . ?
C36 C37 C42 O1 18.1(10) . . . . ?
C36 C37 C42 C41 -168.4(7) . . . . ?
C37 C38 C39 C40 -1.8(13) . . . . ?
C38 C37 C42 O1 -167.5(6) . . . . ?
C38 C37 C42 C41 6.0(10) . . . . ?
C38 C39 C40 C41 1.8(13) . . . . ?
C39 C40 C41 C42 2.0(12) . . . . ?
C39 C40 C41 C43 -173.3(7) . . . . ?
C40 C41 C42 O1 167.3(6) . . . . ?
C40 C41 C42 C37 -6.0(11) . . . . ?
C40 C41 C43 N4 77.8(8) . . . . ?
C42 O1 C51 N15 0.0(10) . . . . ?
C42 O1 C51 C52 179.6(6) . . . . ?
C42 C37 C38 C39 -2.0(11) . . . . ?
C42 C41 C43 N4 -97.2(8) . . . . ?
C43 N4 C44 Pd2 -2.1(9) . . . . ?
C43 N4 C44 N3 176.6(6) . . . . ?
C43 N4 C44 Pd3 -9.8(12) . . . . ?
C43 N4 C45 C46 -175.7(7) . . . . ?
C43 C41 C42 O1 -17.4(10) . . . . ?
C43 C41 C42 C37 169.2(7) . . . . ?
C44 N3 C46 C45 1.5(9) . . . . ?
C44 N3 C47 C48 119.1(8) . . . . ?
C44 N4 C43 C41 34.7(9) . . . . ?
C44 N4 C45 C46 1.8(8) . . . . ?
C45 N4 C43 C41 -148.2(7) . . . . ?
C45 N4 C44 Pd2 -179.6(5) . . . . ?
C45 N4 C44 N3 -0.9(7) . . . . ?
C45 N4 C44 Pd3 172.7(9) . . . . ?
C46 N3 C44 Pd2 178.4(5) . . . . ?
C46 N3 C44 N4 -0.4(8) . . . . ?
C46 N3 C44 Pd3 -173.2(10) . . . . ?
C46 N3 C47 C48 -60.4(10) . . . . ?
C47 N3 C44 Pd2 -1.2(10) . . . . ?
C47 N3 C44 N4 -179.9(7) . . . . ?
C47 N3 C44 Pd3 7.3(14) . . . . ?
C47 N3 C46 C45 -178.9(8) . . . . ?
C47 C48 C49 C50 -173.0(9) . . . . ?
C51 O1 C42 C37 -95.7(8) . . . . ?
C51 O1 C42 C41 90.6(8) . . . . ?
Pd3 N15 C51 O1 -3.4(10) . . . . ?
Pd3 N15 C51 C52 177.1(7) . . . . ?
Pd4 N16 C12 O2 1.7(11) . . . . ?
Pd4 N16 C12 C13 -177.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
