# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Pd1L2
_database_code_depnum_ccdc_archive 'CCDC 1875329'
_audit_update_record             
;
2018-12-15 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 N8 Pd, 2(B F4)'
_chemical_formula_sum            'C28 H44 B2 F8 N8 Pd'
_chemical_formula_weight         772.73

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.5374(2)
_cell_length_b                   12.2580(3)
_cell_length_c                   21.5616(5)
_cell_angle_alpha                88.574(2)
_cell_angle_beta                 85.328(2)
_cell_angle_gamma                85.018(2)
_cell_volume                     1715.33(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11077
_cell_measurement_theta_min      3.1850
_cell_measurement_theta_max      29.5120

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_T_min  0.66345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21557
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7871
_reflns_number_gt                6594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+1.5417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7871
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.3671(4) 0.39986(19) -0.11040(11) 0.0219(5) Uani 1 1 d . . . . .
H1 H 0.315722 0.369391 -0.147159 0.033 Uiso 1 1 calc R U . . .
H1A H 0.464634 0.453880 -0.123567 0.033 Uiso 1 1 calc R U . . .
H1B H 0.251354 0.435327 -0.084451 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4730(3) 0.30995(17) -0.07386(10) 0.0152(4) Uani 1 1 d . . . . .
C3 C 0.6891(3) 0.30971(17) -0.05439(10) 0.0153(4) Uani 1 1 d . . . . .
C4 C 0.7027(3) 0.20131(17) -0.02166(9) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.8818(3) 0.14779(19) 0.00938(11) 0.0200(4) Uani 1 1 d . . . . .
H5 H 1.005836 0.185711 -0.004321 0.024 Uiso 1 1 calc R U . . .
H5A H 0.906800 0.070957 -0.004302 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8521(4) 0.1487(2) 0.08048(11) 0.0236(5) Uani 1 1 d . . . . .
H6 H 0.986210 0.123935 0.096650 0.028 Uiso 1 1 calc R U . . .
H6A H 0.818300 0.225622 0.093140 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6939(3) 0.08214(17) 0.11243(10) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.6757(3) 0.06490(19) 0.18210(10) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.4921(3) -0.00136(19) 0.18773(11) 0.0204(5) Uani 1 1 d . . . . .
C10 C 0.3959(4) -0.0434(2) 0.24735(11) 0.0309(6) Uani 1 1 d . . . . .
H10 H 0.336368 0.018315 0.272830 0.046 Uiso 1 1 calc R U . . .
H10A H 0.500626 -0.086493 0.269791 0.046 Uiso 1 1 calc R U . . .
H10B H 0.287080 -0.089819 0.238777 0.046 Uiso 1 1 calc R U . . .
N1 N 0.3888(3) 0.22113(15) -0.05878(9) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.8438(4) 0.3056(2) -0.11222(11) 0.0252(5) Uani 1 1 d . . . . .
H11 H 0.983533 0.288555 -0.099366 0.038 Uiso 1 1 calc R U . . .
H11A H 0.835412 0.376876 -0.133947 0.038 Uiso 1 1 calc R U . . .
H11B H 0.810913 0.248925 -0.140154 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7238(4) 0.40375(18) -0.01166(12) 0.0245(5) Uani 1 1 d . . . . .
H12 H 0.624308 0.403760 0.024887 0.037 Uiso 1 1 calc R U . . .
H12A H 0.705236 0.473700 -0.034362 0.037 Uiso 1 1 calc R U . . .
H12B H 0.863979 0.393744 0.001757 0.037 Uiso 1 1 calc R U . . .
N2 N 0.5377(3) 0.15383(14) -0.02591(8) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.5588(3) 0.03022(14) 0.08788(8) 0.0157(4) Uani 1 1 d . . . . .
C13 C 0.6410(5) 0.1724(2) 0.21818(13) 0.0341(6) Uani 1 1 d . . . . .
H13 H 0.760814 0.214825 0.209730 0.051 Uiso 1 1 calc R U . . .
H13A H 0.622217 0.155809 0.262881 0.051 Uiso 1 1 calc R U . . .
H13B H 0.517775 0.215023 0.204948 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8685(4) -0.0037(2) 0.20199(12) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.891909 -0.070218 0.177216 0.047 Uiso 1 1 calc R U . . .
H14A H 0.848101 -0.023866 0.246191 0.047 Uiso 1 1 calc R U . . .
H14B H 0.988172 0.039275 0.195247 0.047 Uiso 1 1 calc R U . . .
N4 N 0.4273(3) -0.02207(16) 0.13493(9) 0.0192(4) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.000000 0.000000 0.01279(6) Uani 1 2 d S . P . .
B1 B 0.2074(5) 0.3286(2) 0.12518(14) 0.0280(6) Uani 1 1 d . . . . .
F1 F 0.2872(5) 0.2636(2) 0.08022(14) 0.1085(12) Uani 1 1 d . . . . .
F2 F 0.0334(4) 0.3845(2) 0.10508(15) 0.0885(9) Uani 1 1 d . . . . .
F3 F 0.3331(3) 0.40429(17) 0.14171(9) 0.0585(6) Uani 1 1 d . . . . .
F4 F 0.1498(3) 0.26571(17) 0.17640(10) 0.0586(6) Uani 1 1 d . . . . .
C15 C -0.0737(4) 0.5327(3) 0.25043(11) 0.0314(6) Uani 1 1 d . . . . .
H15 H -0.216200 0.513592 0.257820 0.047 Uiso 1 1 calc R U . . .
H15A H 0.003639 0.479826 0.222140 0.047 Uiso 1 1 calc R U . . .
H15B H -0.072405 0.606364 0.231729 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0234(3) 0.53022(19) 0.31055(10) 0.0180(4) Uani 1 1 d . . . . .
C17 C 0.2499(3) 0.54087(18) 0.31537(10) 0.0159(4) Uani 1 1 d . . . . .
C18 C 0.2480(3) 0.54120(16) 0.38461(9) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.4261(3) 0.55262(18) 0.42205(10) 0.0174(4) Uani 1 1 d . . . . .
H19 H 0.555536 0.538038 0.395294 0.021 Uiso 1 1 calc R U . . .
H19A H 0.425243 0.497132 0.456206 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4216(3) 0.66679(19) 0.44977(11) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.556850 0.673575 0.466225 0.025 Uiso 1 1 calc R U . . .
H20A H 0.407442 0.721388 0.415447 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2591(3) 0.69722(17) 0.49996(10) 0.0153(4) Uani 1 1 d . . . . .
C22 C 0.2552(3) 0.80207(18) 0.53573(10) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.0613(3) 0.79041(18) 0.57652(10) 0.0181(4) Uani 1 1 d . . . . .
C24 C -0.0310(4) 0.8706(2) 0.62427(12) 0.0270(5) Uani 1 1 d . . . . .
H24 H -0.083409 0.938101 0.603432 0.040 Uiso 1 1 calc R U . . .
H24A H 0.074295 0.887290 0.651619 0.040 Uiso 1 1 calc R U . . .
H24B H -0.144546 0.839055 0.649025 0.040 Uiso 1 1 calc R U . . .
N5 N -0.0777(3) 0.51826(15) 0.36342(8) 0.0166(4) Uani 1 1 d . . . . .
C25 C 0.3301(4) 0.6434(2) 0.28335(11) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.241801 0.708220 0.297446 0.035 Uiso 1 1 calc R U . . .
H25A H 0.328559 0.637409 0.238154 0.035 Uiso 1 1 calc R U . . .
H25B H 0.471330 0.650263 0.293948 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3739(4) 0.4343(2) 0.29252(11) 0.0229(5) Uani 1 1 d . . . . .
H26 H 0.515856 0.433718 0.304087 0.034 Uiso 1 1 calc R U . . .
H26A H 0.374012 0.430721 0.247166 0.034 Uiso 1 1 calc R U . . .
H26B H 0.310326 0.370986 0.311830 0.034 Uiso 1 1 calc R U . . .
N6 N 0.0682(3) 0.52531(14) 0.40947(8) 0.0137(3) Uani 1 1 d . . . . .
N7 N 0.1058(3) 0.64345(14) 0.51966(8) 0.0144(3) Uani 1 1 d . . . . .
C27 C 0.2440(4) 0.90373(19) 0.49258(12) 0.0251(5) Uani 1 1 d . . . . .
H27 H 0.371079 0.903686 0.465111 0.038 Uiso 1 1 calc R U . . .
H27A H 0.227899 0.969943 0.517671 0.038 Uiso 1 1 calc R U . . .
H27B H 0.126001 0.902383 0.467430 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4430(4) 0.8005(2) 0.57474(12) 0.0282(5) Uani 1 1 d . . . . .
H28 H 0.444036 0.737046 0.603313 0.042 Uiso 1 1 calc R U . . .
H28A H 0.434636 0.867864 0.598682 0.042 Uiso 1 1 calc R U . . .
H28B H 0.569792 0.795551 0.546997 0.042 Uiso 1 1 calc R U . . .
N8 N -0.0233(3) 0.70209(15) 0.56818(8) 0.0172(4) Uani 1 1 d . . . . .
Pd2 Pd 0.000000 0.500000 0.500000 0.01171(6) Uani 1 2 d S . P . .
B2 B -0.1724(4) 0.8355(2) 0.37096(14) 0.0260(6) Uani 1 1 d . . . . .
F5 F -0.2565(3) 0.76533(14) 0.33287(10) 0.0519(5) Uani 1 1 d . . . . .
F6 F 0.0220(3) 0.85805(17) 0.34783(10) 0.0556(5) Uani 1 1 d . . . . .
F7 F -0.1647(4) 0.7914(2) 0.42969(10) 0.0790(9) Uani 1 1 d . . . . .
F8 F -0.2954(3) 0.93239(16) 0.37340(11) 0.0578(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.493(3) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 N1 1.285(3) . ?
C2 C3 1.506(3) . ?
C3 C4 1.488(3) . ?
C3 C12 1.537(3) . ?
C3 C11 1.539(3) . ?
C4 N2 1.280(3) . ?
C4 C5 1.490(3) . ?
C5 C6 1.530(3) . ?
C5 H5 0.9900 . ?
C5 H5A 0.9900 . ?
C6 C7 1.487(3) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
C7 N3 1.287(3) . ?
C7 C8 1.508(3) . ?
C8 C9 1.502(3) . ?
C8 C13 1.537(3) . ?
C8 C14 1.538(3) . ?
C9 N4 1.285(3) . ?
C9 C10 1.485(3) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
N1 N2 1.440(2) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
N2 Pd1 1.9836(17) . ?
N3 N4 1.449(3) . ?
N3 Pd1 2.0133(18) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
B1 F1 1.315(4) . ?
B1 F3 1.364(3) . ?
B1 F2 1.371(4) . ?
B1 F4 1.377(3) . ?
C15 C16 1.487(3) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 N5 1.282(3) . ?
C16 C17 1.510(3) . ?
C17 C18 1.492(3) . ?
C17 C25 1.531(3) . ?
C17 C26 1.546(3) . ?
C18 N6 1.280(3) . ?
C18 C19 1.488(3) . ?
C19 C20 1.532(3) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C21 1.484(3) . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 N7 1.284(3) . ?
C21 C22 1.512(3) . ?
C22 C23 1.498(3) . ?
C22 C27 1.537(3) . ?
C22 C28 1.543(3) . ?
C23 N8 1.281(3) . ?
C23 C24 1.496(3) . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
N5 N6 1.441(2) . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
N6 Pd2 1.9894(17) . ?
N7 N8 1.453(2) . ?
N7 Pd2 2.0116(17) . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
B2 F7 1.367(3) . ?
B2 F8 1.375(4) . ?
B2 F6 1.376(3) . ?
B2 F5 1.381(3) . ?

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
C2 C1 H1 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C2 C1 121.96(19) . . ?
N1 C2 C3 113.25(18) . . ?
C1 C2 C3 124.69(18) . . ?
C4 C3 C2 98.55(16) . . ?
C4 C3 C12 112.33(18) . . ?
C2 C3 C12 114.80(19) . . ?
C4 C3 C11 109.16(18) . . ?
C2 C3 C11 109.93(18) . . ?
C12 C3 C11 111.34(19) . . ?
N2 C4 C3 110.36(18) . . ?
N2 C4 C5 122.18(19) . . ?
C3 C4 C5 127.37(18) . . ?
C4 C5 C6 113.65(19) . . ?
C4 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
H5 C5 H5A 107.7 . . ?
C7 C6 C5 118.63(19) . . ?
C7 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
C7 C6 H6A 107.7 . . ?
C5 C6 H6A 107.7 . . ?
H6 C6 H6A 107.1 . . ?
N3 C7 C6 128.2(2) . . ?
N3 C7 C8 109.77(19) . . ?
C6 C7 C8 122.05(19) . . ?
C9 C8 C7 98.85(17) . . ?
C9 C8 C13 113.3(2) . . ?
C7 C8 C13 113.3(2) . . ?
C9 C8 C14 110.8(2) . . ?
C7 C8 C14 109.49(19) . . ?
C13 C8 C14 110.6(2) . . ?
N4 C9 C10 122.1(2) . . ?
N4 C9 C8 113.2(2) . . ?
C10 C9 C8 124.7(2) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 N1 N2 105.96(17) . . ?
C3 C11 H11 109.5 . . ?
C3 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C12 H12 109.5 . . ?
C3 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 N2 N1 111.80(17) . . ?
C4 N2 Pd1 124.83(15) . . ?
N1 N2 Pd1 122.99(13) . . ?
C7 N3 N4 111.49(17) . . ?
C7 N3 Pd1 134.48(16) . . ?
N4 N3 Pd1 113.95(13) . . ?
C8 C13 H13 109.5 . . ?
C8 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C14 H14 109.5 . . ?
C8 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 N4 N3 106.52(18) . . ?
N2 Pd1 N2 180.0 . 2_655 ?
N2 Pd1 N3 88.71(7) . 2_655 ?
N2 Pd1 N3 91.29(7) 2_655 2_655 ?
N2 Pd1 N3 91.29(7) . . ?
N2 Pd1 N3 88.71(7) 2_655 . ?
N3 Pd1 N3 180.00(15) 2_655 . ?
F1 B1 F3 114.7(3) . . ?
F1 B1 F2 107.6(3) . . ?
F3 B1 F2 107.5(2) . . ?
F1 B1 F4 108.9(3) . . ?
F3 B1 F4 109.8(2) . . ?
F2 B1 F4 108.1(3) . . ?
C16 C15 H15 109.5 . . ?
C16 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C16 C15 123.0(2) . . ?
N5 C16 C17 113.46(19) . . ?
C15 C16 C17 123.50(19) . . ?
C18 C17 C16 98.23(16) . . ?
C18 C17 C25 113.81(18) . . ?
C16 C17 C25 114.51(18) . . ?
C18 C17 C26 107.64(18) . . ?
C16 C17 C26 109.07(18) . . ?
C25 C17 C26 112.53(18) . . ?
N6 C18 C19 122.59(19) . . ?
N6 C18 C17 110.31(18) . . ?
C19 C18 C17 127.04(18) . . ?
C18 C19 C20 112.43(18) . . ?
C18 C19 H19 109.1 . . ?
C20 C19 H19 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
H19 C19 H19A 107.8 . . ?
C21 C20 C19 117.76(18) . . ?
C21 C20 H20 107.9 . . ?
C19 C20 H20 107.9 . . ?
C21 C20 H20A 107.9 . . ?
C19 C20 H20A 107.9 . . ?
H20 C20 H20A 107.2 . . ?
N7 C21 C20 127.75(19) . . ?
N7 C21 C22 110.09(19) . . ?
C20 C21 C22 122.15(19) . . ?
C23 C22 C21 98.37(17) . . ?
C23 C22 C27 113.53(19) . . ?
C21 C22 C27 111.89(19) . . ?
C23 C22 C28 111.03(19) . . ?
C21 C22 C28 110.87(19) . . ?
C27 C22 C28 110.62(19) . . ?
N8 C23 C24 120.6(2) . . ?
N8 C23 C22 113.96(19) . . ?
C24 C23 C22 125.4(2) . . ?
C23 C24 H24 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 N5 N6 105.88(17) . . ?
C17 C25 H25 109.5 . . ?
C17 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C26 H26 109.5 . . ?
C17 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 N6 N5 111.90(17) . . ?
C18 N6 Pd2 124.70(14) . . ?
N5 N6 Pd2 123.19(13) . . ?
C21 N7 N8 111.28(17) . . ?
C21 N7 Pd2 136.17(15) . . ?
N8 N7 Pd2 112.55(12) . . ?
C22 C27 H27 109.5 . . ?
C22 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C28 H28 109.5 . . ?
C22 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 N8 N7 106.26(17) . . ?
N6 Pd2 N6 180.0 . 2_566 ?
N6 Pd2 N7 89.09(7) . 2_566 ?
N6 Pd2 N7 90.91(7) 2_566 2_566 ?
N6 Pd2 N7 90.91(7) . . ?
N6 Pd2 N7 89.09(7) 2_566 . ?
N7 Pd2 N7 180.0 2_566 . ?
F7 B2 F8 109.2(3) . . ?
F7 B2 F6 109.6(2) . . ?
F8 B2 F6 108.0(2) . . ?
F7 B2 F5 110.4(2) . . ?
F8 B2 F5 108.2(2) . . ?
F6 B2 F5 111.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -2.8(2) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
N1 C2 C3 C12 -122.3(2) . . . . ?
C1 C2 C3 C12 61.2(3) . . . . ?
N1 C2 C3 C11 111.2(2) . . . . ?
C1 C2 C3 C11 -65.2(3) . . . . ?
C2 C3 C4 N2 2.8(2) . . . . ?
C12 C3 C4 N2 124.2(2) . . . . ?
C11 C3 C4 N2 -111.8(2) . . . . ?
C2 C3 C4 C5 179.5(2) . . . . ?
C12 C3 C4 C5 -59.2(3) . . . . ?
C11 C3 C4 C5 64.8(3) . . . . ?
N2 C4 C5 C6 -77.3(3) . . . . ?
C3 C4 C5 C6 106.4(2) . . . . ?
C4 C5 C6 C7 67.6(3) . . . . ?
C5 C6 C7 N3 -7.8(4) . . . . ?
C5 C6 C7 C8 170.8(2) . . . . ?
N3 C7 C8 C9 -3.5(2) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
N3 C7 C8 C13 -123.7(2) . . . . ?
C6 C7 C8 C13 57.4(3) . . . . ?
N3 C7 C8 C14 112.4(2) . . . . ?
C6 C7 C8 C14 -66.5(3) . . . . ?
C7 C8 C9 N4 2.7(2) . . . . ?
C13 C8 C9 N4 123.0(2) . . . . ?
C14 C8 C9 N4 -112.1(2) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
C13 C8 C9 C10 -59.1(3) . . . . ?
C14 C8 C9 C10 65.8(3) . . . . ?
C1 C2 N1 N2 178.35(19) . . . . ?
C3 C2 N1 N2 1.8(2) . . . . ?
C3 C4 N2 N1 -2.1(2) . . . . ?
C5 C4 N2 N1 -178.94(19) . . . . ?
C3 C4 N2 Pd1 170.97(14) . . . . ?
C5 C4 N2 Pd1 -5.9(3) . . . . ?
C2 N1 N2 C4 0.2(2) . . . . ?
C2 N1 N2 Pd1 -173.02(14) . . . . ?
C6 C7 N3 N4 -178.0(2) . . . . ?
C8 C7 N3 N4 3.2(2) . . . . ?
C6 C7 N3 Pd1 5.6(4) . . . . ?
C8 C7 N3 Pd1 -173.15(16) . . . . ?
C10 C9 N4 N3 -179.1(2) . . . . ?
C8 C9 N4 N3 -1.1(3) . . . . ?
C7 N3 N4 C9 -1.4(2) . . . . ?
Pd1 N3 N4 C9 175.78(15) . . . . ?
N5 C16 C17 C18 -4.4(2) . . . . ?
C15 C16 C17 C18 175.9(2) . . . . ?
N5 C16 C17 C25 -125.4(2) . . . . ?
C15 C16 C17 C25 54.9(3) . . . . ?
N5 C16 C17 C26 107.5(2) . . . . ?
C15 C16 C17 C26 -72.2(3) . . . . ?
C16 C17 C18 N6 4.4(2) . . . . ?
C25 C17 C18 N6 125.9(2) . . . . ?
C26 C17 C18 N6 -108.7(2) . . . . ?
C16 C17 C18 C19 -178.4(2) . . . . ?
C25 C17 C18 C19 -56.9(3) . . . . ?
C26 C17 C18 C19 68.5(3) . . . . ?
N6 C18 C19 C20 -78.7(3) . . . . ?
C17 C18 C19 C20 104.4(2) . . . . ?
C18 C19 C20 C21 69.4(3) . . . . ?
C19 C20 C21 N7 -7.5(3) . . . . ?
C19 C20 C21 C22 172.70(19) . . . . ?
N7 C21 C22 C23 -1.7(2) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
N7 C21 C22 C27 -121.3(2) . . . . ?
C20 C21 C22 C27 58.5(3) . . . . ?
N7 C21 C22 C28 114.7(2) . . . . ?
C20 C21 C22 C28 -65.5(3) . . . . ?
C21 C22 C23 N8 1.2(2) . . . . ?
C27 C22 C23 N8 119.5(2) . . . . ?
C28 C22 C23 N8 -115.1(2) . . . . ?
C21 C22 C23 C24 -179.8(2) . . . . ?
C27 C22 C23 C24 -61.5(3) . . . . ?
C28 C22 C23 C24 63.9(3) . . . . ?
C15 C16 N5 N6 -177.4(2) . . . . ?
C17 C16 N5 N6 2.9(2) . . . . ?
C19 C18 N6 N5 179.37(18) . . . . ?
C17 C18 N6 N5 -3.2(2) . . . . ?
C19 C18 N6 Pd2 -5.7(3) . . . . ?
C17 C18 N6 Pd2 171.70(14) . . . . ?
C16 N5 N6 C18 0.2(2) . . . . ?
C16 N5 N6 Pd2 -174.79(15) . . . . ?
C20 C21 N7 N8 -178.1(2) . . . . ?
C22 C21 N7 N8 1.7(2) . . . . ?
C20 C21 N7 Pd2 1.5(4) . . . . ?
C22 C21 N7 Pd2 -178.72(15) . . . . ?
C24 C23 N8 N7 -179.4(2) . . . . ?
C22 C23 N8 N7 -0.3(2) . . . . ?
C21 N7 N8 C23 -0.9(2) . . . . ?
Pd2 N7 N8 C23 179.41(14) . . . . ?

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
_geom_hbond_publ_flag
C1 H1A F3 0.98 2.28 3.253(3) 171.0 2_665 yes
C6 H6A F2 0.99 2.53 3.288(3) 133.4 1_655 yes
C19 H19 N5 0.99 2.43 3.379(3) 159.8 1_655 yes
C20 H20 F7 0.99 2.49 3.214(3) 130.0 1_655 yes

_refine_diff_density_max         1.334
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_Pd3L2
_database_code_depnum_ccdc_archive 'CCDC 1875331'
_audit_update_record             
;
2018-12-15 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 N12 Pd3, 6(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C20 H31 B3 F12 N7 Pd1.50'
_chemical_formula_weight         789.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.60860(10)
_cell_length_b                   21.3061(2)
_cell_length_c                   12.43950(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.9090(10)
_cell_angle_gamma                90
_cell_volume                     2998.95(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15417
_cell_measurement_theta_min      3.6010
_cell_measurement_theta_max      73.7440

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.260
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_T_min  0.28410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18495
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.645
_diffrn_reflns_theta_max         74.020
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6091
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+4.6722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.5978(3) 0.37676(15) 1.1084(3) 0.0283(7) Uani 1 1 d . . . . .
H1 H 0.655359 0.343326 1.106698 0.043 Uiso 1 1 calc R U . . .
H1A H 0.585787 0.381132 1.183587 0.043 Uiso 1 1 calc R U . . .
H1B H 0.627586 0.416407 1.085275 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4841(3) 0.36076(13) 1.0325(2) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.3666(3) 0.39192(14) 1.0283(3) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.2912(3) 0.35582(13) 0.9355(2) 0.0235(6) Uani 1 1 d . . . . .
C5 C 0.1632(3) 0.36341(15) 0.8831(3) 0.0269(6) Uani 1 1 d . . . . .
H5 H 0.124705 0.386983 0.934012 0.032 Uiso 1 1 calc R U . . .
H5A H 0.126066 0.321389 0.871872 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1406(3) 0.39764(15) 0.7724(3) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.054206 0.404264 0.748505 0.035 Uiso 1 1 calc R U . . .
H6A H 0.177285 0.439673 0.785962 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1811(3) 0.36956(13) 0.6778(3) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.1512(3) 0.39909(14) 0.5647(3) 0.0247(6) Uani 1 1 d . . . . .
C9 C 0.2278(3) 0.36046(14) 0.5083(2) 0.0230(6) Uani 1 1 d . . . . .
C10 C 0.2476(3) 0.37140(17) 0.3961(3) 0.0334(7) Uani 1 1 d . . . . .
H10 H 0.297846 0.408435 0.396916 0.050 Uiso 1 1 calc R U . . .
H10A H 0.171492 0.378322 0.344486 0.050 Uiso 1 1 calc R U . . .
H10B H 0.286499 0.334671 0.372604 0.050 Uiso 1 1 calc R U . . .
N1 N 0.4727(2) 0.31613(11) 0.9607(2) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.3280(3) 0.38055(17) 1.1379(3) 0.0317(7) Uani 1 1 d . . . . .
H11 H 0.247060 0.395787 1.131161 0.048 Uiso 1 1 calc R U . . .
H11A H 0.381309 0.403120 1.197631 0.048 Uiso 1 1 calc R U . . .
H11B H 0.331241 0.335523 1.154453 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3646(3) 0.46225(15) 1.0020(3) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.390857 0.468832 0.933251 0.046 Uiso 1 1 calc R U . . .
H12A H 0.417721 0.484517 1.062269 0.046 Uiso 1 1 calc R U . . .
H12B H 0.284048 0.478368 0.993716 0.046 Uiso 1 1 calc R U . . .
N2 N 0.3530(2) 0.31418(11) 0.9001(2) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.2437(2) 0.32015(11) 0.67617(19) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.0195(3) 0.38314(16) 0.5147(3) 0.0318(7) Uani 1 1 d . . . . .
H13 H -0.000371 0.395000 0.436614 0.048 Uiso 1 1 calc R U . . .
H13A H -0.030938 0.406384 0.554327 0.048 Uiso 1 1 calc R U . . .
H13B H 0.006827 0.337988 0.521615 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1694(3) 0.47037(15) 0.5603(3) 0.0318(7) Uani 1 1 d . . . . .
H14 H 0.251344 0.480682 0.595879 0.048 Uiso 1 1 calc R U . . .
H14A H 0.115773 0.491694 0.599041 0.048 Uiso 1 1 calc R U . . .
H14B H 0.152788 0.484197 0.483258 0.048 Uiso 1 1 calc R U . . .
N4 N 0.2758(2) 0.31576(11) 0.5711(2) 0.0209(5) Uani 1 1 d . . . . .
Pd1 Pd 0.58236(3) 0.250000 0.92765(2) 0.02126(9) Uani 1 2 d S T P . .
Pd2 Pd 0.29957(3) 0.250000 0.78523(2) 0.01826(9) Uani 1 2 d S T P . .
Pd3 Pd 0.39424(3) 0.250000 0.55815(2) 0.02000(9) Uani 1 2 d S T P . .
C15 C 0.8357(3) 0.40352(18) 0.8646(4) 0.0412(9) Uani 1 1 d . . . . .
H15 H 0.891287 0.412073 0.934805 0.062 Uiso 1 1 calc R U . . .
H15A H 0.792071 0.441926 0.838019 0.062 Uiso 1 1 calc R U . . .
H15B H 0.879311 0.389253 0.810225 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7526(3) 0.35478(16) 0.8808(3) 0.0294(7) Uani 1 1 d . . . . .
N5 N 0.6900(2) 0.31669(13) 0.8956(2) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.6642(3) 0.39798(17) 0.5128(3) 0.0367(8) Uani 1 1 d . . . . .
H17 H 0.634646 0.416506 0.439710 0.055 Uiso 1 1 calc R U . . .
H17A H 0.740915 0.378128 0.515585 0.055 Uiso 1 1 calc R U . . .
H17B H 0.673100 0.430922 0.569043 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5803(3) 0.35081(15) 0.5337(3) 0.0278(6) Uani 1 1 d . . . . .
N6 N 0.5139(2) 0.31523(12) 0.5493(2) 0.0271(6) Uani 1 1 d . . . . .
B1 B 0.4843(4) 0.45739(19) 0.7098(4) 0.0355(8) Uani 1 1 d . . . . .
F1 F 0.4425(4) 0.40974(16) 0.7639(3) 0.0904(11) Uani 1 1 d . . . . .
F2 F 0.4403(3) 0.51337(13) 0.7398(2) 0.0659(8) Uani 1 1 d . . . . .
B2 B 0.5217(6) 0.250000 0.2876(5) 0.0369(13) Uani 1 2 d S T P . .
F3 F 0.4433(2) 0.44791(12) 0.5974(2) 0.0538(6) Uani 1 1 d . . . . .
B3 B -0.0913(5) 0.250000 0.7086(5) 0.0356(12) Uani 1 2 d S T P . .
F4 F 0.6044(2) 0.45766(17) 0.7348(3) 0.0738(9) Uani 1 1 d . . . . .
B4 B 0.0337(5) 0.5608(3) 0.8225(4) 0.0485(12) Uani 1 1 d . . . . .
F5 F 0.5864(2) 0.30326(13) 0.3274(2) 0.0566(7) Uani 1 1 d . . . . .
F6 F 0.5009(3) 0.250000 0.1721(2) 0.0428(7) Uani 1 2 d S T P . .
F7 F 0.4144(3) 0.250000 0.3199(3) 0.0437(7) Uani 1 2 d S T P . .
F8 F 0.0188(3) 0.250000 0.6807(3) 0.0538(9) Uani 1 2 d S T P . .
F9 F -0.1516(3) 0.19698(15) 0.6680(2) 0.0735(9) Uani 1 1 d . . . . .
F10 F -0.0718(4) 0.250000 0.8226(3) 0.0605(10) Uani 1 2 d S T P . .
F11 F -0.0320(3) 0.52377(15) 0.7393(2) 0.0700(8) Uani 1 1 d . . . . .
F12A F 0.1327(6) 0.5356(5) 0.8831(6) 0.054(2) Uani 0.59(2) 1 d . . P A 1
F13A F 0.0731(12) 0.6141(3) 0.7671(6) 0.087(3) Uani 0.59(2) 1 d . . P A 1
F12B F 0.079(2) 0.5102(8) 0.8998(8) 0.079(7) Uani 0.41(2) 1 d . . P A 2
F13B F 0.1182(17) 0.5851(17) 0.7927(19) 0.164(11) Uani 0.41(2) 1 d . . P A 2
F14A F -0.0372(16) 0.5867(7) 0.8874(14) 0.082(4) Uani 0.59(2) 1 d . . P A 1
F14B F -0.031(2) 0.5967(7) 0.871(2) 0.074(6) Uani 0.41(2) 1 d . . P A 2
C19 C 0.8465(7) 0.250000 0.3457(9) 0.089(3) Uani 1 2 d S T P . .
H19 H 0.814707 0.290359 0.314709 0.133 Uiso 0.5 1 calc R U P . .
H19A H 0.826113 0.243561 0.417179 0.133 Uiso 0.5 1 calc R U P . .
H19B H 0.812542 0.216080 0.295259 0.133 Uiso 0.5 1 calc R U P . .
C20 C 0.9759(7) 0.250000 0.3604(6) 0.0559(16) Uani 1 2 d S T P . .
N7 N 1.0758(5) 0.250000 0.3722(5) 0.0534(13) Uani 1 2 d S T P . .
C21 C -0.0366(6) 0.250000 1.0893(5) 0.0516(15) Uani 1 2 d S T P . .
H21 H -0.092878 0.256743 1.018854 0.077 Uiso 0.5 1 calc R U P . .
H21A H -0.044707 0.283727 1.140676 0.077 Uiso 0.5 1 calc R U P . .
H21B H -0.052733 0.209529 1.120378 0.077 Uiso 0.5 1 calc R U P . .
C22 C 0.0821(5) 0.250000 1.0717(5) 0.0414(12) Uani 1 2 d S T P . .
N8 N 0.1751(5) 0.250000 1.0542(4) 0.0494(12) Uani 1 2 d S T P . .


_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
C1 C2 1.481(4) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 N1 1.291(4) . ?
C2 C3 1.508(4) . ?
C3 C4 1.497(4) . ?
C3 C12 1.533(4) . ?
C3 C11 1.547(4) . ?
C4 N2 1.280(4) . ?
C4 C5 1.492(4) . ?
C5 C6 1.527(4) . ?
C5 H5 0.9900 . ?
C5 H5A 0.9900 . ?
C6 C7 1.488(4) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
C7 N3 1.282(4) . ?
C7 C8 1.509(4) . ?
C8 C9 1.496(4) . ?
C8 C14 1.536(4) . ?
C8 C13 1.553(4) . ?
C9 N4 1.278(4) . ?
C9 C10 1.483(4) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
N1 N2 1.425(3) . ?
N1 Pd1 2.003(2) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
N2 Pd2 1.975(2) . ?
N3 N4 1.439(3) . ?
N3 Pd2 2.025(2) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
N4 Pd3 1.995(2) . ?
Pd1 N5 1.991(3) 4_565 ?
Pd1 N5 1.991(3) . ?
Pd2 Pd3 3.2518(4) . ?
Pd3 N6 1.985(3) 4_565 ?
Pd3 N6 1.985(3) . ?
C15 C16 1.461(5) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 N5 1.132(4) . ?
C17 C18 1.463(4) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N6 1.128(4) . ?
B1 F4 1.359(5) . ?
B1 F1 1.366(5) . ?
B1 F2 1.382(5) . ?
B1 F3 1.387(5) . ?
B2 F5 1.389(4) 4_565 ?
B2 F5 1.389(4) . ?
B2 F7 1.392(7) . ?
B2 F6 1.402(6) . ?
B3 F9 1.365(4) 4_565 ?
B3 F9 1.365(4) . ?
B3 F10 1.385(7) . ?
B3 F8 1.397(7) . ?
B4 F13B 1.237(15) . ?
B4 F14B 1.30(2) . ?
B4 F12A 1.338(7) . ?
B4 F11 1.386(6) . ?
B4 F14A 1.389(15) . ?
B4 F13A 1.454(10) . ?
B4 F12B 1.463(13) . ?
C19 C20 1.472(11) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19 0.98(11) 4_565 ?
C19 H19A 0.98(5) 4_565 ?
C19 H19B 0.98(16) 4_565 ?
C20 N7 1.137(9) . ?
C21 C22 1.442(9) . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21 0.98(3) 4_565 ?
C21 H21A 0.98(10) 4_565 ?
C21 H21B 0.98(7) 4_565 ?
C22 N8 1.149(8) . ?

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
C2 C1 H1 109.5 . . ?
C2 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C2 C1 123.4(3) . . ?
N1 C2 C3 110.3(3) . . ?
C1 C2 C3 126.3(3) . . ?
C4 C3 C2 99.8(2) . . ?
C4 C3 C12 111.1(3) . . ?
C2 C3 C12 114.1(3) . . ?
C4 C3 C11 111.4(3) . . ?
C2 C3 C11 109.8(3) . . ?
C12 C3 C11 110.4(3) . . ?
N2 C4 C5 120.4(3) . . ?
N2 C4 C3 110.2(3) . . ?
C5 C4 C3 129.4(3) . . ?
C4 C5 C6 113.6(3) . . ?
C4 C5 H5 108.9 . . ?
C6 C5 H5 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
H5 C5 H5A 107.7 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 107.3 . . ?
C5 C6 H6 107.3 . . ?
C7 C6 H6A 107.3 . . ?
C5 C6 H6A 107.3 . . ?
H6 C6 H6A 106.9 . . ?
N3 C7 C6 128.6(3) . . ?
N3 C7 C8 109.9(3) . . ?
C6 C7 C8 121.5(3) . . ?
C9 C8 C7 99.8(2) . . ?
C9 C8 C14 115.2(3) . . ?
C7 C8 C14 116.1(3) . . ?
C9 C8 C13 109.1(3) . . ?
C7 C8 C13 106.5(2) . . ?
C14 C8 C13 109.5(3) . . ?
N4 C9 C10 123.7(3) . . ?
N4 C9 C8 110.3(3) . . ?
C10 C9 C8 126.0(3) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 N1 N2 109.0(2) . . ?
C2 N1 Pd1 133.5(2) . . ?
N2 N1 Pd1 117.39(18) . . ?
C3 C11 H11 109.5 . . ?
C3 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C12 H12 109.5 . . ?
C3 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 N2 N1 110.7(2) . . ?
C4 N2 Pd2 128.2(2) . . ?
N1 N2 Pd2 120.97(18) . . ?
C7 N3 N4 109.3(2) . . ?
C7 N3 Pd2 133.9(2) . . ?
N4 N3 Pd2 116.84(17) . . ?
C8 C13 H13 109.5 . . ?
C8 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C14 H14 109.5 . . ?
C8 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 N4 N3 110.0(2) . . ?
C9 N4 Pd3 133.5(2) . . ?
N3 N4 Pd3 116.20(17) . . ?
N5 Pd1 N5 91.08(16) 4_565 . ?
N5 Pd1 N1 179.17(10) 4_565 . ?
N5 Pd1 N1 89.75(11) . . ?
N5 Pd1 N1 89.75(11) 4_565 4_565 ?
N5 Pd1 N1 179.17(10) . 4_565 ?
N1 Pd1 N1 89.43(14) . 4_565 ?
N2 Pd2 N2 87.64(14) 4_565 . ?
N2 Pd2 N3 88.60(10) 4_565 4_565 ?
N2 Pd2 N3 175.90(9) . 4_565 ?
N2 Pd2 N3 175.90(9) 4_565 . ?
N2 Pd2 N3 88.60(10) . . ?
N3 Pd2 N3 95.12(13) 4_565 . ?
N2 Pd2 Pd3 121.06(7) 4_565 . ?
N2 Pd2 Pd3 121.06(7) . . ?
N3 Pd2 Pd3 62.47(7) 4_565 . ?
N3 Pd2 Pd3 62.47(7) . . ?
N6 Pd3 N6 88.88(15) 4_565 . ?
N6 Pd3 N4 178.53(11) 4_565 . ?
N6 Pd3 N4 90.93(11) . . ?
N6 Pd3 N4 90.93(11) 4_565 4_565 ?
N6 Pd3 N4 178.53(11) . 4_565 ?
N4 Pd3 N4 89.23(14) . 4_565 ?
N6 Pd3 Pd2 115.11(8) 4_565 . ?
N6 Pd3 Pd2 115.11(8) . . ?
N4 Pd3 Pd2 63.69(7) . . ?
N4 Pd3 Pd2 63.69(7) 4_565 . ?
C16 C15 H15 109.5 . . ?
C16 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C16 C15 178.4(4) . . ?
C16 N5 Pd1 177.9(3) . . ?
C18 C17 H17 109.5 . . ?
C18 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C18 C17 178.7(4) . . ?
C18 N6 Pd3 173.3(3) . . ?
F4 B1 F1 110.5(4) . . ?
F4 B1 F2 110.9(3) . . ?
F1 B1 F2 108.3(4) . . ?
F4 B1 F3 109.6(3) . . ?
F1 B1 F3 108.0(3) . . ?
F2 B1 F3 109.5(3) . . ?
F5 B2 F5 109.5(5) 4_565 . ?
F5 B2 F7 110.1(3) 4_565 . ?
F5 B2 F7 110.1(3) . . ?
F5 B2 F6 108.7(3) 4_565 . ?
F5 B2 F6 108.7(3) . . ?
F7 B2 F6 109.6(5) . . ?
F9 B3 F9 111.7(5) 4_565 . ?
F9 B3 F10 109.4(3) 4_565 . ?
F9 B3 F10 109.4(3) . . ?
F9 B3 F8 109.3(3) 4_565 . ?
F9 B3 F8 109.3(3) . . ?
F10 B3 F8 107.8(5) . . ?
F13B B4 F14B 117.7(17) . . ?
F13B B4 F11 110.8(10) . . ?
F14B B4 F11 113.6(12) . . ?
F12A B4 F11 116.9(5) . . ?
F12A B4 F14A 112.2(9) . . ?
F11 B4 F14A 111.2(8) . . ?
F12A B4 F13A 105.0(6) . . ?
F11 B4 F13A 105.6(5) . . ?
F14A B4 F13A 104.8(8) . . ?
F13B B4 F12B 108.0(12) . . ?
F14B B4 F12B 107.1(12) . . ?
F11 B4 F12B 97.4(8) . . ?
C20 C19 H19 109.5 . . ?
C20 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19 109(2) . 4_565 ?
H19 C19 H19 122.7 . 4_565 ?
H19A C19 H19 95.0 . 4_565 ?
H19B C19 H19 16.1 . 4_565 ?
C20 C19 H19A 109.5(12) . 4_565 ?
H19 C19 H19A 95.0 . 4_565 ?
H19A C19 H19A 16.1 . 4_565 ?
H19B C19 H19A 122.7 . 4_565 ?
H19 C19 H19A 109.5 4_565 4_565 ?
C20 C19 H19B 109(3) . 4_565 ?
H19 C19 H19B 16.1 . 4_565 ?
H19A C19 H19B 122.7 . 4_565 ?
H19B C19 H19B 95.0 . 4_565 ?
H19 C19 H19B 109.5 4_565 4_565 ?
H19A C19 H19B 109.5 4_565 4_565 ?
N7 C20 C19 179.8(8) . . ?
C22 C21 H21 109.5 . . ?
C22 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21 109.5(7) . 4_565 ?
H21 C21 H21 16.9 . 4_565 ?
H21A C21 H21 123.3 . 4_565 ?
H21B C21 H21 94.3 . 4_565 ?
C22 C21 H21A 109(2) . 4_565 ?
H21 C21 H21A 123.2 . 4_565 ?
H21A C21 H21A 94.3 . 4_565 ?
H21B C21 H21A 16.9 . 4_565 ?
H21 C21 H21A 109.5 4_565 4_565 ?
C22 C21 H21B 109.5(13) . 4_565 ?
H21 C21 H21B 94.3 . 4_565 ?
H21A C21 H21B 16.9 . 4_565 ?
H21B C21 H21B 123.2 . 4_565 ?
H21 C21 H21B 109.5 4_565 4_565 ?
H21A C21 H21B 109.5 4_565 4_565 ?
N8 C22 C21 177.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -2.2(3) . . . . ?
C1 C2 C3 C4 179.0(3) . . . . ?
N1 C2 C3 C12 -120.6(3) . . . . ?
C1 C2 C3 C12 60.6(4) . . . . ?
N1 C2 C3 C11 114.9(3) . . . . ?
C1 C2 C3 C11 -63.9(4) . . . . ?
C2 C3 C4 N2 1.2(3) . . . . ?
C12 C3 C4 N2 121.9(3) . . . . ?
C11 C3 C4 N2 -114.6(3) . . . . ?
C2 C3 C4 C5 -177.6(3) . . . . ?
C12 C3 C4 C5 -56.9(4) . . . . ?
C11 C3 C4 C5 66.6(4) . . . . ?
N2 C4 C5 C6 -76.5(4) . . . . ?
C3 C4 C5 C6 102.2(4) . . . . ?
C4 C5 C6 C7 63.2(4) . . . . ?
C5 C6 C7 N3 -6.0(5) . . . . ?
C5 C6 C7 C8 174.6(3) . . . . ?
N3 C7 C8 C9 -8.7(3) . . . . ?
C6 C7 C8 C9 170.8(3) . . . . ?
N3 C7 C8 C14 -133.2(3) . . . . ?
C6 C7 C8 C14 46.3(4) . . . . ?
N3 C7 C8 C13 104.6(3) . . . . ?
C6 C7 C8 C13 -75.8(4) . . . . ?
C7 C8 C9 N4 6.7(3) . . . . ?
C14 C8 C9 N4 131.8(3) . . . . ?
C13 C8 C9 N4 -104.6(3) . . . . ?
C7 C8 C9 C10 -173.0(3) . . . . ?
C14 C8 C9 C10 -47.9(4) . . . . ?
C13 C8 C9 C10 75.7(4) . . . . ?
C1 C2 N1 N2 -178.9(3) . . . . ?
C3 C2 N1 N2 2.3(3) . . . . ?
C1 C2 N1 Pd1 5.6(5) . . . . ?
C3 C2 N1 Pd1 -173.3(2) . . . . ?
C5 C4 N2 N1 178.9(2) . . . . ?
C3 C4 N2 N1 0.0(3) . . . . ?
C5 C4 N2 Pd2 -4.8(4) . . . . ?
C3 C4 N2 Pd2 176.24(19) . . . . ?
C2 N1 N2 C4 -1.5(3) . . . . ?
Pd1 N1 N2 C4 174.90(19) . . . . ?
C2 N1 N2 Pd2 -178.06(19) . . . . ?
Pd1 N1 N2 Pd2 -1.7(3) . . . . ?
C6 C7 N3 N4 -171.8(3) . . . . ?
C8 C7 N3 N4 7.7(3) . . . . ?
C6 C7 N3 Pd2 9.9(5) . . . . ?
C8 C7 N3 Pd2 -170.6(2) . . . . ?
C10 C9 N4 N3 176.9(3) . . . . ?
C8 C9 N4 N3 -2.8(3) . . . . ?
C10 C9 N4 Pd3 4.4(5) . . . . ?
C8 C9 N4 Pd3 -175.3(2) . . . . ?
C7 N3 N4 C9 -3.2(3) . . . . ?
Pd2 N3 N4 C9 175.4(2) . . . . ?
C7 N3 N4 Pd3 170.69(19) . . . . ?
Pd2 N3 N4 Pd3 -10.7(2) . . . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_Pd2L3
_database_code_depnum_ccdc_archive 'CCDC 1875330'
_audit_update_record             
;
2018-12-15 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H66 N12 Pd2, 4(B F4), 2.616(C H2 Cl2), 0.692(O)'
_chemical_formula_sum            'C22.31 H35.62 B2 Cl2.31 F8 N6 O0.35 Pd'
_chemical_formula_weight         755.27

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

_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'
'-x+1/2, y, z'
'x+1/2, -y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.6757(6)
_cell_length_b                   21.3064(6)
_cell_length_c                   11.7797(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6444.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    27530
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             3052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_reflns_number            30719
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7515
_reflns_number_gt                7069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.992

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+17.2054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2925 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7515
_refine_ls_number_parameters     429
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
C1 C 0.1266(5) 0.5656(12) 0.0755(11) 0.115(7) Uani 1 1 d . . . . .
H10 H 0.107398 0.526961 0.075148 0.172 Uiso 1 1 calc R U . . .
H11 H 0.154872 0.562871 0.022377 0.172 Uiso 1 1 calc R U . . .
H12 H 0.103974 0.599504 0.054203 0.172 Uiso 1 1 calc R U . . .
C2 C 0.1478(4) 0.5774(7) 0.1925(9) 0.060(3) Uani 1 1 d . . . . .
C3 C 0.1237(4) 0.6232(6) 0.2748(8) 0.057(3) Uani 1 1 d . . . . .
C4 C 0.1603(3) 0.6152(4) 0.3730(8) 0.0380(18) Uani 1 1 d . . . . .
C5 C 0.1609(3) 0.6453(4) 0.4864(7) 0.0354(18) Uani 1 1 d . . . . .
H28 H 0.144254 0.686079 0.481219 0.042 Uiso 1 1 calc R U . . .
H29 H 0.196692 0.651833 0.509610 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1331(3) 0.6064(4) 0.5764(7) 0.0335(17) Uani 1 1 d . . . . .
H30 H 0.136146 0.628366 0.648280 0.040 Uiso 1 1 calc R U . . .
H31 H 0.096401 0.605073 0.557201 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1512(3) 0.5410(3) 0.5938(7) 0.0292(16) Uani 1 1 d . . . . .
C8 C 0.1199(3) 0.4944(4) 0.6626(7) 0.0340(18) Uani 1 1 d . . . . .
C9 C 0.1554(3) 0.4387(4) 0.6545(8) 0.0366(18) Uani 1 1 d . . . . .
C10 C 0.1451(4) 0.3762(5) 0.7047(12) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.173496 0.348420 0.687407 0.093 Uiso 1 1 calc R U . . .
H14 H 0.113457 0.359439 0.673681 0.093 Uiso 1 1 calc R U . . .
H15 H 0.141735 0.380127 0.785537 0.093 Uiso 1 1 calc R U . . .
N1 N 0.1871(3) 0.5493(4) 0.2323(6) 0.0455(19) Uani 1 1 d . . . . .
C11 C 0.0675(5) 0.6054(10) 0.3077(13) 0.105(7) Uani 1 1 d . . . . .
H16 H 0.066828 0.563022 0.335340 0.157 Uiso 1 1 calc R U . . .
H17 H 0.045392 0.608809 0.242231 0.157 Uiso 1 1 calc R U . . .
H18 H 0.055265 0.633266 0.365889 0.157 Uiso 1 1 calc R U . . .
C12 C 0.1252(7) 0.6917(8) 0.2272(13) 0.100(6) Uani 1 1 d . . . . .
H19 H 0.112378 0.720242 0.283792 0.150 Uiso 1 1 calc R U . . .
H20 H 0.103768 0.694365 0.160633 0.150 Uiso 1 1 calc R U . . .
H21 H 0.160405 0.702603 0.208062 0.150 Uiso 1 1 calc R U . . .
N2 N 0.1944(3) 0.5737(3) 0.3459(5) 0.0324(14) Uani 1 1 d . . . . .
N3 N 0.1921(2) 0.5149(3) 0.5547(5) 0.0237(12) Uani 1 1 d . . . . .
C13 C 0.0694(3) 0.4791(5) 0.5990(12) 0.055(3) Uani 1 1 d . . . . .
H22 H 0.077236 0.470253 0.520950 0.083 Uiso 1 1 calc R U . . .
H23 H 0.046224 0.514382 0.603236 0.083 Uiso 1 1 calc R U . . .
H24 H 0.053162 0.443157 0.633002 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1086(5) 0.5153(6) 0.7851(9) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.092261 0.481559 0.825757 0.091 Uiso 1 1 calc R U . . .
H26 H 0.085806 0.551014 0.784146 0.091 Uiso 1 1 calc R U . . .
H27 H 0.140664 0.526357 0.821892 0.091 Uiso 1 1 calc R U . . .
N4 N 0.1947(3) 0.4510(3) 0.5924(6) 0.0292(13) Uani 1 1 d . . . . .
Pd1 Pd 0.250000 0.54329(3) 0.44864(5) 0.02215(18) Uani 1 2 d S T P . .
Pd2 Pd 0.250000 0.39820(3) 0.51867(7) 0.0288(2) Uani 1 2 d S T P . .
C15 C 0.0741(4) 0.3712(7) 0.2820(12) 0.071(4) Uani 1 1 d . . . . .
H1 H 0.068783 0.415050 0.296503 0.106 Uiso 1 1 calc R U . . .
H2 H 0.045384 0.347628 0.311946 0.106 Uiso 1 1 calc R U . . .
H3 H 0.076635 0.364305 0.201667 0.106 Uiso 1 1 calc R U . . .
C16 C 0.1232(4) 0.3504(5) 0.3378(9) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.1429(5) 0.2831(5) 0.3383(11) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.1885(4) 0.2926(5) 0.4123(11) 0.058(3) Uani 1 1 d D . . . .
N5 N 0.1526(3) 0.3870(4) 0.3923(8) 0.0423(18) Uani 1 1 d . . . . .
C20 C 0.1603(6) 0.2658(8) 0.2164(15) 0.093(5) Uani 1 1 d . . . . .
H4 H 0.178866 0.300494 0.183648 0.140 Uiso 1 1 calc R U . . .
H5 H 0.130252 0.256525 0.171065 0.140 Uiso 1 1 calc R U . . .
H6 H 0.182681 0.229712 0.219019 0.140 Uiso 1 1 calc R U . . .
C21 C 0.1034(5) 0.2371(6) 0.3865(16) 0.083(4) Uani 1 1 d . . . . .
H7 H 0.114796 0.194953 0.371885 0.124 Uiso 1 1 calc R U . . .
H8 H 0.070237 0.243931 0.351142 0.124 Uiso 1 1 calc R U . . .
H9 H 0.100348 0.243433 0.466912 0.124 Uiso 1 1 calc R U . . .
N6 N 0.1941(3) 0.3503(3) 0.4385(7) 0.0433(17) Uani 1 1 d . . . . .
B1 B 0.4967(4) 0.6853(6) 0.6201(9) 0.047(2) Uani 1 1 d . . . . .
F1 F 0.4846(3) 0.6375(3) 0.6912(7) 0.0704(18) Uani 1 1 d . . . . .
F2 F 0.4550(4) 0.7055(5) 0.5638(15) 0.169(7) Uani 1 1 d . . . . .
F3 F 0.5116(7) 0.7365(6) 0.6738(11) 0.169(7) Uani 1 1 d . . . . .
F4 F 0.5338(8) 0.6712(9) 0.5533(17) 0.266(13) Uani 1 1 d . . . . .
B2 B 0.750000 0.2340(11) 0.345(2) 0.072(6) Uani 1 2 d S T P . .
F5 F 0.7037(6) 0.2161(7) 0.4027(11) 0.147(5) Uani 1 1 d . . . . .
F6 F 0.750000 0.2962(6) 0.3344(18) 0.126(7) Uani 1 2 d S T P . .
F7 F 0.750000 0.2041(5) 0.2467(10) 0.070(3) Uani 1 2 d S T P . .
B3 B 0.250000 0.5881(7) 0.8043(15) 0.049(4) Uani 1 2 d S T P . .
F8 F 0.2927(6) 0.6055(5) 0.8586(14) 0.183(8) Uani 1 1 d . . . . .
F9 F 0.250000 0.6219(5) 0.7055(10) 0.097(4) Uani 1 2 d S T P . .
F10 F 0.250000 0.5239(4) 0.7807(7) 0.064(3) Uani 1 2 d S T P . .
C22 C 0.0311(5) 0.8396(7) 0.4508(15) 0.096(5) Uani 1 1 d D . . . .
H36 H 0.013880 0.809082 0.499044 0.116 Uiso 1 1 calc R U . . .
H37 H 0.021782 0.830684 0.372626 0.116 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0102(2) 0.9163(3) 0.4875(5) 0.1301(19) Uani 1 1 d D . . . .
Cl2 Cl 0.0978(2) 0.8341(4) 0.4675(5) 0.164(3) Uani 1 1 d D . . . .
C19A C 0.2211(7) 0.2483(9) 0.476(2) 0.041(4) Uani 0.5 1 d D . P A -1
H32 H 0.202575 0.208986 0.486353 0.049 Uiso 0.5 1 calc R U P A -1
H33 H 0.228665 0.265347 0.550941 0.049 Uiso 0.5 1 calc R U P A -1
C19B C 0.2709(8) 0.2368(8) 0.414(2) 0.043(5) Uani 0.5 1 d D . P A -1
H34 H 0.290(2) 0.205(2) 0.458(8) 0.052 Uiso 0.5 1 d D U P B -1
H35 H 0.265(3) 0.215(6) 0.342(6) 0.052 Uiso 0.5 1 d D U P C -1
O1 O 0.750000 0.1003(10) 0.690(3) 0.105(9) Uani 0.692(16) 2 d S T P D 2
Cl3 Cl 0.6825(9) 0.0790(9) 0.5430(17) 0.170(13) Uani 0.308(16) 1 d D . P D 1
C23 C 0.750000 0.0578(15) 0.544(4) 0.078(10) Uani 0.62(3) 2 d DS T P D 1
H38 H 0.750000 0.031043 0.610900 0.094 Uiso 0.62(3) 2 calc R U P D 1
H39 H 0.750000 0.028560 0.481276 0.094 Uiso 0.62(3) 2 calc R U P D 1


_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
C1 C2 1.503(16) . ?
C1 H10 0.9600 . ?
C1 H11 0.9600 . ?
C1 H12 0.9600 . ?
C2 N1 1.263(13) . ?
C2 C3 1.509(17) . ?
C3 C4 1.499(13) . ?
C3 C11 1.541(18) . ?
C3 C12 1.56(2) . ?
C4 N2 1.286(11) . ?
C4 C5 1.482(12) . ?
C5 C6 1.522(11) . ?
C5 H28 0.9700 . ?
C5 H29 0.9700 . ?
C6 C7 1.484(11) . ?
C6 H30 0.9700 . ?
C6 H31 0.9700 . ?
C7 N3 1.273(10) . ?
C7 C8 1.513(11) . ?
C8 C9 1.501(12) . ?
C8 C13 1.531(14) . ?
C8 C14 1.538(14) . ?
C9 N4 1.273(11) . ?
C9 C10 1.481(13) . ?
C10 H13 0.9600 . ?
C10 H14 0.9600 . ?
C10 H15 0.9600 . ?
N1 N2 1.448(10) . ?
C11 H16 0.9600 . ?
C11 H17 0.9600 . ?
C11 H18 0.9600 . ?
C12 H19 0.9600 . ?
C12 H20 0.9600 . ?
C12 H21 0.9600 . ?
N2 Pd1 1.980(7) . ?
N3 N4 1.434(8) . ?
N3 Pd1 2.035(6) . ?
C13 H22 0.9600 . ?
C13 H23 0.9600 . ?
C13 H24 0.9600 . ?
C14 H25 0.9600 . ?
C14 H26 0.9600 . ?
C14 H27 0.9600 . ?
N4 Pd2 2.008(7) . ?
Pd1 Pd2 3.1997(10) . ?
Pd2 N6 1.999(7) 3 ?
Pd2 N6 1.999(7) . ?
C15 C16 1.489(14) . ?
C15 H1 0.9600 . ?
C15 H2 0.9600 . ?
C15 H3 0.9600 . ?
C16 N5 1.260(13) . ?
C16 C17 1.520(15) . ?
C17 C18 1.473(14) . ?
C17 C21 1.520(19) . ?
C17 C20 1.55(2) . ?
C18 N6 1.274(12) . ?
C18 C19A 1.47(2) . ?
N5 N6 1.430(11) . ?
C20 H4 0.9600 . ?
C20 H5 0.9600 . ?
C20 H6 0.9600 . ?
C21 H7 0.9600 . ?
C21 H8 0.9600 . ?
C21 H9 0.9600 . ?
B1 F4 1.271(17) . ?
B1 F3 1.318(16) . ?
B1 F2 1.331(14) . ?
B1 F1 1.355(14) . ?
B2 F7 1.33(2) . ?
B2 F6 1.33(3) . ?
B2 F5 1.418(18) . ?
B2 F5 1.418(18) 3_655 ?
B3 F8 1.322(13) 3 ?
B3 F8 1.322(13) . ?
B3 F9 1.37(2) . ?
B3 F10 1.394(16) . ?
C22 Cl2 1.729(14) . ?
C22 Cl1 1.772(16) . ?
C22 H36 0.9700 . ?
C22 H37 0.9700 . ?
C19A C19B 1.50(2) . ?
C19A H32 0.9700 . ?
C19A H33 0.9700 . ?
C19A H34 0.99(6) 3 ?
C19B H34 0.99(3) . ?
C19B H35 0.97(3) . ?
Cl3 C23 1.79(2) . ?
C23 H38 0.9700 . ?
C23 H39 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
C2 C1 H10 109.5 . . ?
C2 C1 H11 109.5 . . ?
H10 C1 H11 109.5 . . ?
C2 C1 H12 109.5 . . ?
H10 C1 H12 109.5 . . ?
H11 C1 H12 109.5 . . ?
N1 C2 C1 123.4(13) . . ?
N1 C2 C3 113.4(9) . . ?
C1 C2 C3 123.2(11) . . ?
C4 C3 C2 99.5(8) . . ?
C4 C3 C11 111.4(9) . . ?
C2 C3 C11 112.8(12) . . ?
C4 C3 C12 111.5(11) . . ?
C2 C3 C12 111.3(10) . . ?
C11 C3 C12 110.1(12) . . ?
N2 C4 C5 120.9(8) . . ?
N2 C4 C3 108.3(8) . . ?
C5 C4 C3 130.7(8) . . ?
C4 C5 C6 112.8(7) . . ?
C4 C5 H28 109.0 . . ?
C6 C5 H28 109.0 . . ?
C4 C5 H29 109.0 . . ?
C6 C5 H29 109.0 . . ?
H28 C5 H29 107.8 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 H30 107.9 . . ?
C5 C6 H30 107.9 . . ?
C7 C6 H31 107.9 . . ?
C5 C6 H31 107.9 . . ?
H30 C6 H31 107.2 . . ?
N3 C7 C6 128.2(7) . . ?
N3 C7 C8 110.2(7) . . ?
C6 C7 C8 121.6(7) . . ?
C9 C8 C7 99.3(7) . . ?
C9 C8 C13 108.4(7) . . ?
C7 C8 C13 109.1(8) . . ?
C9 C8 C14 113.8(8) . . ?
C7 C8 C14 114.4(8) . . ?
C13 C8 C14 111.2(8) . . ?
N4 C9 C10 123.8(8) . . ?
N4 C9 C8 110.9(7) . . ?
C10 C9 C8 125.2(8) . . ?
C9 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C9 C10 H15 109.5 . . ?
H13 C10 H15 109.5 . . ?
H14 C10 H15 109.5 . . ?
C2 N1 N2 106.0(8) . . ?
C3 C11 H16 109.5 . . ?
C3 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C3 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
H17 C11 H18 109.5 . . ?
C3 C12 H19 109.5 . . ?
C3 C12 H20 109.5 . . ?
H19 C12 H20 109.5 . . ?
C3 C12 H21 109.5 . . ?
H19 C12 H21 109.5 . . ?
H20 C12 H21 109.5 . . ?
C4 N2 N1 112.8(7) . . ?
C4 N2 Pd1 124.4(6) . . ?
N1 N2 Pd1 122.7(5) . . ?
C7 N3 N4 110.0(6) . . ?
C7 N3 Pd1 134.0(6) . . ?
N4 N3 Pd1 115.9(4) . . ?
C8 C13 H22 109.5 . . ?
C8 C13 H23 109.5 . . ?
H22 C13 H23 109.5 . . ?
C8 C13 H24 109.5 . . ?
H22 C13 H24 109.5 . . ?
H23 C13 H24 109.5 . . ?
C8 C14 H25 109.5 . . ?
C8 C14 H26 109.5 . . ?
H25 C14 H26 109.5 . . ?
C8 C14 H27 109.5 . . ?
H25 C14 H27 109.5 . . ?
H26 C14 H27 109.5 . . ?
C9 N4 N3 109.6(6) . . ?
C9 N4 Pd2 133.9(6) . . ?
N3 N4 Pd2 115.6(5) . . ?
N2 Pd1 N2 92.2(4) 3 . ?
N2 Pd1 N3 86.9(2) 3 3 ?
N2 Pd1 N3 178.2(3) . 3 ?
N2 Pd1 N3 178.2(3) 3 . ?
N2 Pd1 N3 86.9(2) . . ?
N3 Pd1 N3 93.9(3) 3 . ?
N2 Pd1 Pd2 118.3(2) 3 . ?
N2 Pd1 Pd2 118.3(2) . . ?
N3 Pd1 Pd2 63.53(17) 3 . ?
N3 Pd1 Pd2 63.53(17) . . ?
N6 Pd2 N6 91.8(5) 3 . ?
N6 Pd2 N4 89.0(3) 3 3 ?
N6 Pd2 N4 176.3(3) . 3 ?
N6 Pd2 N4 176.3(3) 3 . ?
N6 Pd2 N4 89.0(3) . . ?
N4 Pd2 N4 90.0(4) 3 . ?
N6 Pd2 Pd1 111.8(2) 3 . ?
N6 Pd2 Pd1 111.8(2) . . ?
N4 Pd2 Pd1 64.56(18) 3 . ?
N4 Pd2 Pd1 64.56(18) . . ?
C16 C15 H1 109.5 . . ?
C16 C15 H2 109.5 . . ?
H1 C15 H2 109.5 . . ?
C16 C15 H3 109.5 . . ?
H1 C15 H3 109.5 . . ?
H2 C15 H3 109.5 . . ?
N5 C16 C15 123.1(11) . . ?
N5 C16 C17 112.5(9) . . ?
C15 C16 C17 124.4(10) . . ?
C18 C17 C16 97.9(8) . . ?
C18 C17 C21 113.5(11) . . ?
C16 C17 C21 112.8(11) . . ?
C18 C17 C20 110.6(11) . . ?
C16 C17 C20 108.4(12) . . ?
C21 C17 C20 112.7(11) . . ?
N6 C18 C19A 115.6(11) . . ?
N6 C18 C17 111.4(9) . . ?
C19A C18 C17 131.8(11) . . ?
C16 N5 N6 107.5(8) . . ?
C17 C20 H4 109.5 . . ?
C17 C20 H5 109.5 . . ?
H4 C20 H5 109.5 . . ?
C17 C20 H6 109.5 . . ?
H4 C20 H6 109.5 . . ?
H5 C20 H6 109.5 . . ?
C17 C21 H7 109.5 . . ?
C17 C21 H8 109.5 . . ?
H7 C21 H8 109.5 . . ?
C17 C21 H9 109.5 . . ?
H7 C21 H9 109.5 . . ?
H8 C21 H9 109.5 . . ?
C18 N6 N5 110.6(8) . . ?
C18 N6 Pd2 133.4(7) . . ?
N5 N6 Pd2 115.9(5) . . ?
F4 B1 F3 106.0(17) . . ?
F4 B1 F2 111.8(15) . . ?
F3 B1 F2 101.8(13) . . ?
F4 B1 F1 112.2(12) . . ?
F3 B1 F1 113.1(10) . . ?
F2 B1 F1 111.5(10) . . ?
F7 B2 F6 113(2) . . ?
F7 B2 F5 106.7(12) . . ?
F6 B2 F5 108.3(12) . . ?
F7 B2 F5 106.7(12) . 3_655 ?
F6 B2 F5 108.3(12) . 3_655 ?
F5 B2 F5 114(2) . 3_655 ?
F8 B3 F8 111.9(18) 3 . ?
F8 B3 F9 105.3(12) 3 . ?
F8 B3 F9 105.3(12) . . ?
F8 B3 F10 111.9(9) 3 . ?
F8 B3 F10 111.9(9) . . ?
F9 B3 F10 110.3(12) . . ?
Cl2 C22 Cl1 109.5(10) . . ?
Cl2 C22 H36 109.8 . . ?
Cl1 C22 H36 109.8 . . ?
Cl2 C22 H37 109.8 . . ?
Cl1 C22 H37 109.8 . . ?
H36 C22 H37 108.2 . . ?
C18 C19A C19B 109.7(16) . . ?
C18 C19A H32 109.7 . . ?
C19B C19A H32 109.7 . . ?
C18 C19A H33 109.7 . . ?
C19B C19A H33 109.7 . . ?
H32 C19A H33 108.2 . . ?
C18 C19A H34 109(4) . 3 ?
C19B C19A H34 89(4) . 3 ?
H32 C19A H34 23.2 . 3 ?
H33 C19A H34 127.3 . 3 ?
C19A C19B H34 106(4) . . ?
C19A C19B H35 112(5) . . ?
H34 C19B H35 102(5) . . ?
Cl3 C23 Cl3 151(2) 3_655 . ?
Cl3 C23 H38 98.9 3_655 . ?
Cl3 C23 H38 98.9 . . ?
Cl3 C23 H39 98.9 3_655 . ?
Cl3 C23 H39 98.9 . . ?
H38 C23 H39 103.9 . . ?

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
N1 C2 C3 C4 1.1(14) . . . . ?
C1 C2 C3 C4 -179.9(14) . . . . ?
N1 C2 C3 C11 -117.0(12) . . . . ?
C1 C2 C3 C11 61.9(18) . . . . ?
N1 C2 C3 C12 118.8(13) . . . . ?
C1 C2 C3 C12 -62.3(18) . . . . ?
C2 C3 C4 N2 -1.0(12) . . . . ?
C11 C3 C4 N2 118.2(12) . . . . ?
C12 C3 C4 N2 -118.4(11) . . . . ?
C2 C3 C4 C5 -179.5(10) . . . . ?
C11 C3 C4 C5 -60.4(16) . . . . ?
C12 C3 C4 C5 63.0(14) . . . . ?
N2 C4 C5 C6 -84.1(10) . . . . ?
C3 C4 C5 C6 94.3(12) . . . . ?
C4 C5 C6 C7 55.9(10) . . . . ?
C5 C6 C7 N3 11.1(13) . . . . ?
C5 C6 C7 C8 -167.3(8) . . . . ?
N3 C7 C8 C9 2.5(9) . . . . ?
C6 C7 C8 C9 -178.9(8) . . . . ?
N3 C7 C8 C13 -110.8(8) . . . . ?
C6 C7 C8 C13 67.8(10) . . . . ?
N3 C7 C8 C14 124.0(9) . . . . ?
C6 C7 C8 C14 -57.4(12) . . . . ?
C7 C8 C9 N4 -2.6(10) . . . . ?
C13 C8 C9 N4 111.2(9) . . . . ?
C14 C8 C9 N4 -124.6(9) . . . . ?
C7 C8 C9 C10 -178.7(10) . . . . ?
C13 C8 C9 C10 -64.9(13) . . . . ?
C14 C8 C9 C10 59.4(13) . . . . ?
C1 C2 N1 N2 -179.8(14) . . . . ?
C3 C2 N1 N2 -0.8(14) . . . . ?
C5 C4 N2 N1 179.3(8) . . . . ?
C3 C4 N2 N1 0.6(11) . . . . ?
C5 C4 N2 Pd1 1.4(12) . . . . ?
C3 C4 N2 Pd1 -177.3(7) . . . . ?
C2 N1 N2 C4 0.1(12) . . . . ?
C2 N1 N2 Pd1 178.1(8) . . . . ?
C6 C7 N3 N4 179.9(8) . . . . ?
C8 C7 N3 N4 -1.6(9) . . . . ?
C6 C7 N3 Pd1 -3.3(14) . . . . ?
C8 C7 N3 Pd1 175.2(5) . . . . ?
C10 C9 N4 N3 178.0(9) . . . . ?
C8 C9 N4 N3 1.9(10) . . . . ?
C10 C9 N4 Pd2 10.0(15) . . . . ?
C8 C9 N4 Pd2 -166.1(6) . . . . ?
C7 N3 N4 C9 -0.2(9) . . . . ?
Pd1 N3 N4 C9 -177.7(6) . . . . ?
C7 N3 N4 Pd2 170.2(5) . . . . ?
Pd1 N3 N4 Pd2 -7.2(6) . . . . ?
N5 C16 C17 C18 3.1(14) . . . . ?
C15 C16 C17 C18 -175.5(12) . . . . ?
N5 C16 C17 C21 122.6(12) . . . . ?
C15 C16 C17 C21 -55.9(16) . . . . ?
N5 C16 C17 C20 -111.8(11) . . . . ?
C15 C16 C17 C20 69.6(15) . . . . ?
C16 C17 C18 N6 -3.5(14) . . . . ?
C21 C17 C18 N6 -122.6(12) . . . . ?
C20 C17 C18 N6 109.6(13) . . . . ?
C16 C17 C18 C19A 163.1(17) . . . . ?
C21 C17 C18 C19A 44(2) . . . . ?
C20 C17 C18 C19A -84(2) . . . . ?
C15 C16 N5 N6 177.0(11) . . . . ?
C17 C16 N5 N6 -1.6(13) . . . . ?
C19A C18 N6 N5 -166.0(13) . . . . ?
C17 C18 N6 N5 3.0(14) . . . . ?
C19A C18 N6 Pd2 19(2) . . . . ?
C17 C18 N6 Pd2 -171.9(9) . . . . ?
C16 N5 N6 C18 -0.9(13) . . . . ?
C16 N5 N6 Pd2 175.0(7) . . . . ?
N6 C18 C19A C19B -92.4(16) . . . . ?
C17 C18 C19A C19B 101.4(18) . . . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_Pd2L2
_database_code_depnum_ccdc_archive 'CCDC 1875332'
_audit_update_record             
;
2018-12-15 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 N16 Pd2, 4(BF4), 2.574(H2O)'
_chemical_formula_sum            'C56 H89.15 B4 F16 N16 O2.57 Pd2'
_chemical_formula_weight         1587.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9729(3)
_cell_length_b                   14.3355(3)
_cell_length_c                   37.3886(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.940(2)
_cell_angle_gamma                90
_cell_volume                     6949.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    41119
_cell_measurement_theta_min      2.6470
_cell_measurement_theta_max      29.6520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             3255
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.72874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72930
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16533
_reflns_number_gt                14071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+16.7719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16533
_refine_ls_number_parameters     1023
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8552(3) -0.0826(3) 0.41130(11) 0.0490(10) Uani 1 1 d . . . . .
H28 H 0.875834 -0.136894 0.425772 0.073 Uiso 1 1 calc R U . . .
H29 H 0.914011 -0.040116 0.409490 0.073 Uiso 1 1 calc R U . . .
H30 H 0.832655 -0.103217 0.387302 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7691(2) -0.0334(2) 0.42848(9) 0.0302(7) Uani 1 1 d . . . . .
C3 C 0.7737(2) 0.0067(2) 0.46579(9) 0.0290(7) Uani 1 1 d . . . . .
C4 C 0.6671(2) 0.0465(2) 0.46670(8) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.6268(3) 0.0975(2) 0.49824(8) 0.0302(7) Uani 1 1 d . . . . .
H31 H 0.678007 0.145790 0.505364 0.036 Uiso 1 1 calc R U . . .
H32 H 0.623749 0.052643 0.518318 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5216(3) 0.1449(2) 0.49432(8) 0.0286(7) Uani 1 1 d . . . . .
H33 H 0.468060 0.097343 0.488850 0.034 Uiso 1 1 calc R U . . .
H34 H 0.505034 0.175180 0.517218 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5203(2) 0.2163(2) 0.46528(8) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.5409(3) 0.3192(2) 0.46780(9) 0.0287(7) Uani 1 1 d . . . . .
C9 C 0.5352(2) 0.3409(2) 0.42866(9) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.5547(3) 0.4344(2) 0.41312(10) 0.0336(8) Uani 1 1 d . . . . .
H35 H 0.617470 0.461301 0.424830 0.040 Uiso 1 1 calc R U . . .
H36 H 0.496057 0.476027 0.418209 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5685(2) 0.4309(2) 0.37299(10) 0.0317(7) Uani 1 1 d . . . . .
H37 H 0.601135 0.489909 0.365538 0.038 Uiso 1 1 calc R U . . .
H38 H 0.616716 0.379564 0.367763 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4717(2) 0.4171(2) 0.35080(8) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.4599(2) 0.3558(2) 0.31827(9) 0.0257(7) Uani 1 1 d . . . . .
C14 C 0.3526(2) 0.3831(2) 0.30674(8) 0.0233(6) Uani 1 1 d . . . . .
C15 C 0.2886(3) 0.3488(2) 0.27527(9) 0.0315(7) Uani 1 1 d . . . . .
H39 H 0.216929 0.339050 0.282781 0.038 Uiso 1 1 calc R U . . .
H40 H 0.315781 0.287779 0.267565 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2874(3) 0.4158(2) 0.24357(9) 0.0324(7) Uani 1 1 d . . . . .
H41 H 0.359702 0.426421 0.236954 0.039 Uiso 1 1 calc R U . . .
H42 H 0.252007 0.384214 0.223059 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2380(2) 0.5085(2) 0.24811(8) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.2223(2) 0.5749(3) 0.21735(8) 0.0290(7) Uani 1 1 d . . . . .
C19 C 0.1875(3) 0.6582(3) 0.23780(9) 0.0328(8) Uani 1 1 d . . . . .
C20 C 0.1643(4) 0.7513(3) 0.22157(12) 0.0555(12) Uani 1 1 d . . . . .
H1 H 0.149494 0.796064 0.240513 0.083 Uiso 1 1 calc R U . . .
H2 H 0.104314 0.746097 0.205060 0.083 Uiso 1 1 calc R U . . .
H3 H 0.224023 0.772802 0.208456 0.083 Uiso 1 1 calc R U . . .
N1 N 0.6817(2) -0.02055(19) 0.41206(7) 0.0261(6) Uani 1 1 d . . . . .
C21 C 0.7905(3) -0.0695(3) 0.49452(10) 0.0389(8) Uani 1 1 d . . . . .
H4 H 0.788694 -0.041301 0.518359 0.058 Uiso 1 1 calc R U . . .
H5 H 0.857746 -0.099207 0.491498 0.058 Uiso 1 1 calc R U . . .
H6 H 0.735927 -0.116513 0.491940 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8567(3) 0.0830(3) 0.47004(12) 0.0485(11) Uani 1 1 d . . . . .
H7 H 0.842724 0.132615 0.452508 0.073 Uiso 1 1 calc R U . . .
H8 H 0.924721 0.055913 0.466067 0.073 Uiso 1 1 calc R U . . .
H9 H 0.855539 0.109053 0.494261 0.073 Uiso 1 1 calc R U . . .
N2 N 0.6180(2) 0.02988(17) 0.43655(6) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.50201(19) 0.19260(17) 0.43285(7) 0.0207(5) Uani 1 1 d . . . . .
C23 C 0.6460(3) 0.3429(3) 0.48564(10) 0.0381(8) Uani 1 1 d . . . . .
H10 H 0.700617 0.310637 0.473057 0.057 Uiso 1 1 calc R U . . .
H11 H 0.646994 0.322746 0.510699 0.057 Uiso 1 1 calc R U . . .
H12 H 0.657334 0.410386 0.484551 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4510(3) 0.3684(3) 0.48636(11) 0.0449(9) Uani 1 1 d . . . . .
H13 H 0.458125 0.436152 0.483816 0.067 Uiso 1 1 calc R U . . .
H14 H 0.452637 0.351999 0.511812 0.067 Uiso 1 1 calc R U . . .
H15 H 0.385222 0.348377 0.475193 0.067 Uiso 1 1 calc R U . . .
N4 N 0.5101(2) 0.27002(17) 0.40895(7) 0.0243(5) Uani 1 1 d . . . . .
N5 N 0.38981(19) 0.46348(17) 0.35735(7) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.5427(3) 0.3740(3) 0.29036(11) 0.0418(9) Uani 1 1 d . . . . .
H16 H 0.530663 0.332829 0.269731 0.063 Uiso 1 1 calc R U . . .
H17 H 0.611235 0.361702 0.301155 0.063 Uiso 1 1 calc R U . . .
H18 H 0.538728 0.439205 0.282504 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4609(3) 0.2510(2) 0.32795(9) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.407827 0.238386 0.345336 0.043 Uiso 1 1 calc R U . . .
H20 H 0.528763 0.234130 0.338351 0.043 Uiso 1 1 calc R U . . .
H21 H 0.446934 0.213930 0.306295 0.043 Uiso 1 1 calc R U . . .
N6 N 0.31624(19) 0.44042(17) 0.32949(6) 0.0201(5) Uani 1 1 d . . . . .
N7 N 0.20531(19) 0.54550(18) 0.27706(6) 0.0221(5) Uani 1 1 d . . . . .
C27 C 0.3160(3) 0.5900(3) 0.19441(10) 0.0408(9) Uani 1 1 d . . . . .
H22 H 0.374720 0.610290 0.209660 0.061 Uiso 1 1 calc R U . . .
H23 H 0.300130 0.637950 0.176372 0.061 Uiso 1 1 calc R U . . .
H24 H 0.333323 0.531467 0.182479 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1307(3) 0.5407(3) 0.19349(11) 0.0516(11) Uani 1 1 d . . . . .
H25 H 0.149482 0.482310 0.181724 0.077 Uiso 1 1 calc R U . . .
H26 H 0.113628 0.587982 0.175315 0.077 Uiso 1 1 calc R U . . .
H27 H 0.070855 0.530036 0.208255 0.077 Uiso 1 1 calc R U . . .
N8 N 0.1750(2) 0.6412(2) 0.27112(7) 0.0308(6) Uani 1 1 d . . . . .
Pd1 Pd 0.47927(2) 0.06287(2) 0.41509(2) 0.01639(5) Uani 1 1 d . . . . .
Pd2 Pd 0.17790(2) 0.49856(2) 0.32672(2) 0.01868(6) Uani 1 1 d . . . . .
C29 C 0.4777(4) -0.3166(2) 0.40831(11) 0.0511(12) Uani 1 1 d . . . . .
H43 H 0.542475 -0.344238 0.400667 0.077 Uiso 1 1 calc R U . . .
H44 H 0.419387 -0.351431 0.397622 0.077 Uiso 1 1 calc R U . . .
H45 H 0.475080 -0.319437 0.434451 0.077 Uiso 1 1 calc R U . . .
C30 C 0.4719(3) -0.2174(2) 0.39642(8) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.4668(2) -0.1892(2) 0.35754(8) 0.0237(6) Uani 1 1 d . . . . .
C32 C 0.4544(2) -0.0870(2) 0.36268(7) 0.0186(6) Uani 1 1 d . . . . .
C33 C 0.4365(2) -0.0138(2) 0.33502(7) 0.0230(6) Uani 1 1 d . . . . .
H73 H 0.454079 -0.038992 0.311331 0.028 Uiso 1 1 calc R U . . .
H74 H 0.482598 0.039847 0.340343 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3243(2) 0.0197(2) 0.33357(8) 0.0236(6) Uani 1 1 d . . . . .
H75 H 0.314449 0.059670 0.312129 0.028 Uiso 1 1 calc R U . . .
H76 H 0.279479 -0.035602 0.330025 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2871(2) 0.07253(19) 0.36497(8) 0.0189(5) Uani 1 1 d . . . . .
C36 C 0.1790(2) 0.1104(2) 0.36660(8) 0.0218(6) Uani 1 1 d . . . . .
C37 C 0.1869(2) 0.15433(19) 0.40286(8) 0.0204(6) Uani 1 1 d . . . . .
C38 C 0.0979(3) 0.1950(2) 0.42169(9) 0.0287(7) Uani 1 1 d . . . . .
H77 H 0.069284 0.146494 0.437393 0.034 Uiso 1 1 calc R U . . .
H78 H 0.043434 0.211534 0.403599 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1227(3) 0.2812(2) 0.44428(9) 0.0314(8) Uani 1 1 d . . . . .
H79 H 0.068288 0.289698 0.461937 0.038 Uiso 1 1 calc R U . . .
H80 H 0.188916 0.271259 0.457679 0.038 Uiso 1 1 calc R U . . .
C40 C 0.1301(2) 0.3676(2) 0.42219(8) 0.0237(6) Uani 1 1 d . . . . .
C41 C 0.1033(2) 0.4636(2) 0.43525(8) 0.0236(6) Uani 1 1 d . . . . .
C42 C 0.1192(2) 0.5159(2) 0.40138(8) 0.0205(6) Uani 1 1 d . . . . .
C43 C 0.1034(3) 0.6173(2) 0.39441(8) 0.0258(6) Uani 1 1 d . . . . .
H81 H 0.157709 0.639857 0.378556 0.031 Uiso 1 1 calc R U . . .
H82 H 0.110746 0.651755 0.417315 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0021(3) 0.6386(2) 0.37707(9) 0.0288(7) Uani 1 1 d . . . . .
H83 H -0.055277 0.618408 0.393795 0.035 Uiso 1 1 calc R U . . .
H84 H -0.008240 0.707160 0.374534 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0274(2) 0.5959(2) 0.34142(8) 0.0249(6) Uani 1 1 d . . . . .
C46 C -0.1327(2) 0.6016(2) 0.32360(8) 0.0271(7) Uani 1 1 d . . . . .
C47 C -0.1113(3) 0.5511(3) 0.28973(9) 0.0323(7) Uani 1 1 d . . . . .
C48 C -0.1878(3) 0.5346(3) 0.25973(10) 0.0491(11) Uani 1 1 d . . . . .
H46 H -0.156116 0.496607 0.241273 0.074 Uiso 1 1 calc R U . . .
H47 H -0.209698 0.594530 0.249428 0.074 Uiso 1 1 calc R U . . .
H48 H -0.247846 0.501749 0.268767 0.074 Uiso 1 1 calc R U . . .
N9 N 0.4734(2) -0.14808(17) 0.41819(7) 0.0284(6) Uani 1 1 d . . . . .
C49 C 0.5757(3) -0.2036(3) 0.34251(10) 0.0366(8) Uani 1 1 d . . . . .
H49 H 0.576695 -0.179691 0.317974 0.055 Uiso 1 1 calc R U . . .
H50 H 0.592371 -0.270306 0.342560 0.055 Uiso 1 1 calc R U . . .
H51 H 0.626768 -0.170030 0.357509 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3835(3) -0.2376(3) 0.33468(10) 0.0369(8) Uani 1 1 d . . . . .
H52 H 0.316599 -0.229854 0.345734 0.055 Uiso 1 1 calc R U . . .
H53 H 0.399593 -0.304230 0.332905 0.055 Uiso 1 1 calc R U . . .
H54 H 0.380620 -0.210007 0.310691 0.055 Uiso 1 1 calc R U . . .
N10 N 0.46372(18) -0.06659(16) 0.39649(6) 0.0175(5) Uani 1 1 d . . . . .
N11 N 0.33935(18) 0.09500(16) 0.39352(6) 0.0174(5) Uani 1 1 d . . . . .
C51 C 0.0956(2) 0.0340(2) 0.36429(10) 0.0318(7) Uani 1 1 d . . . . .
H55 H 0.108059 -0.011408 0.383529 0.048 Uiso 1 1 calc R U . . .
H56 H 0.098121 0.002491 0.341082 0.048 Uiso 1 1 calc R U . . .
H57 H 0.027521 0.062471 0.366782 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1576(3) 0.1839(2) 0.33699(9) 0.0282(7) Uani 1 1 d . . . . .
H58 H 0.091355 0.214441 0.340952 0.042 Uiso 1 1 calc R U . . .
H59 H 0.155112 0.153218 0.313555 0.042 Uiso 1 1 calc R U . . .
H60 H 0.212722 0.230691 0.337697 0.042 Uiso 1 1 calc R U . . .
N12 N 0.27673(19) 0.14735(16) 0.41784(6) 0.0199(5) Uani 1 1 d . . . . .
N13 N 0.1575(2) 0.36562(17) 0.38933(7) 0.0227(5) Uani 1 1 d . . . . .
C53 C 0.1790(3) 0.4974(3) 0.46501(9) 0.0365(8) Uani 1 1 d . . . . .
H61 H 0.249357 0.496505 0.456244 0.055 Uiso 1 1 calc R U . . .
H62 H 0.174914 0.456205 0.485815 0.055 Uiso 1 1 calc R U . . .
H63 H 0.161069 0.561198 0.471924 0.055 Uiso 1 1 calc R U . . .
C54 C -0.0093(3) 0.4699(2) 0.44715(9) 0.0312(7) Uani 1 1 d . . . . .
H64 H -0.026311 0.535011 0.452301 0.047 Uiso 1 1 calc R U . . .
H65 H -0.017374 0.432134 0.468733 0.047 Uiso 1 1 calc R U . . .
H66 H -0.055763 0.446462 0.427975 0.047 Uiso 1 1 calc R U . . .
N14 N 0.15027(19) 0.46047(17) 0.37693(6) 0.0201(5) Uani 1 1 d . . . . .
N15 N 0.0337(2) 0.54856(18) 0.32191(7) 0.0237(5) Uani 1 1 d . . . . .
C55 C -0.2095(3) 0.5437(3) 0.34516(11) 0.0435(9) Uani 1 1 d . . . . .
H67 H -0.275541 0.539667 0.331746 0.065 Uiso 1 1 calc R U . . .
H68 H -0.219850 0.573915 0.368271 0.065 Uiso 1 1 calc R U . . .
H69 H -0.181745 0.480828 0.349132 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1705(3) 0.7020(3) 0.31832(11) 0.0397(9) Uani 1 1 d . . . . .
H70 H -0.119922 0.737263 0.304903 0.059 Uiso 1 1 calc R U . . .
H71 H -0.179064 0.731330 0.341709 0.059 Uiso 1 1 calc R U . . .
H72 H -0.236845 0.701688 0.304955 0.059 Uiso 1 1 calc R U . . .
N16 N -0.0188(2) 0.5197(2) 0.28885(7) 0.0310(6) Uani 1 1 d . . . . .
B1 B 0.1762(4) 0.7650(4) 0.11767(14) 0.0539(14) Uani 1 1 d . . . . .
F1 F 0.2511(2) 0.7808(2) 0.14299(7) 0.0665(8) Uani 1 1 d . . . . .
F2 F 0.2044(5) 0.7842(4) 0.08523(9) 0.157(2) Uani 1 1 d . . . . .
F3 F 0.0952(3) 0.8272(3) 0.12479(14) 0.1239(16) Uani 1 1 d . . . . .
F4 F 0.1351(3) 0.6770(2) 0.12070(9) 0.0818(10) Uani 1 1 d . . . . .
B2 B 0.1914(3) 0.8425(3) 0.42030(10) 0.0288(8) Uani 1 1 d . . . . .
F5A F 0.2467(14) 0.9208(11) 0.4220(5) 0.105(6) Uani 0.426(9) 1 d . . P A 1
F6A F 0.2103(8) 0.8299(11) 0.3846(4) 0.042(3) Uani 0.426(9) 1 d . . P A 1
F7A F 0.0866(7) 0.8399(5) 0.4248(3) 0.0354(18) Uani 0.426(9) 1 d . . P A 1
F8A F 0.2420(12) 0.7739(12) 0.4407(5) 0.030(3) Uani 0.426(9) 1 d . . P A 1
F5B F 0.1741(11) 0.8219(8) 0.3850(3) 0.100(4) Uani 0.574(9) 1 d . . P A 2
F6B F 0.1005(10) 0.8529(10) 0.4352(4) 0.127(6) Uani 0.574(9) 1 d . . P A 2
F7B F 0.2312(8) 0.9286(6) 0.42892(19) 0.0404(19) Uani 0.574(9) 1 d . . P A 2
F8B F 0.2406(13) 0.7700(12) 0.4370(5) 0.073(5) Uani 0.574(9) 1 d . . P A 2
B3 B 0.5307(3) 0.6237(3) 0.26862(9) 0.0281(8) Uani 1 1 d D . . . .
F9A F 0.5357(5) 0.7184(2) 0.26475(9) 0.0466(16) Uani 0.624(9) 1 d D . P B 3
F10A F 0.5898(4) 0.5989(4) 0.29963(13) 0.0362(11) Uani 0.624(9) 1 d D . P B 3
F11A F 0.5714(6) 0.5799(6) 0.2395(2) 0.0421(17) Uani 0.624(9) 1 d D . P B 3
F12A F 0.4324(3) 0.5928(4) 0.27301(10) 0.0429(14) Uani 0.624(9) 1 d D . P B 3
F9B F 0.4332(5) 0.6660(8) 0.2616(2) 0.064(3) Uani 0.376(9) 1 d D . P B 4
F10B F 0.5336(11) 0.5875(6) 0.3019(2) 0.059(3) Uani 0.376(9) 1 d D . P B 4
F11B F 0.5446(17) 0.5564(11) 0.2427(4) 0.093(7) Uani 0.376(9) 1 d D . P B 4
F12B F 0.6044(8) 0.6888(7) 0.2642(2) 0.063(3) Uani 0.376(9) 1 d D . P B 4
O1 O 0.0512(2) 0.3593(3) 0.24210(10) 0.0612(9) Uani 1 1 d D . . . .
H1W H 0.022(4) 0.401(3) 0.2557(13) 0.092 Uiso 1 1 d D U . . .
H2W H 0.001(3) 0.347(4) 0.2258(12) 0.092 Uiso 1 1 d D U . . .
O2 O 0.9013(3) 0.3008(2) 0.18726(8) 0.0506(7) Uani 1 1 d D . . . .
H3W H 0.874(4) 0.252(2) 0.1952(12) 0.076 Uiso 1 1 d D U . . .
H4W H 0.882(4) 0.305(4) 0.1655(6) 0.076 Uiso 1 1 d D U . . .
O3 O 0.9683(5) 0.2088(4) 0.01848(17) 0.067(2) Uani 0.574(9) 1 d D . P A 2
H5W H 0.943(7) 0.262(4) 0.024(3) 0.101 Uiso 0.574(9) 1 d D U P A 2
H6W H 1.031(3) 0.215(7) 0.025(3) 0.101 Uiso 0.574(9) 1 d D U P A 2
B4 B -0.2467(4) 0.6775(4) 0.44506(13) 0.0485(12) Uani 1 1 d . . . . .
F13A F -0.2787(15) 0.5910(11) 0.4398(6) 0.131(7) Uani 0.44(3) 1 d . . P C 5
F14A F -0.2942(13) 0.7299(13) 0.4670(5) 0.087(5) Uani 0.44(3) 1 d . . P C 5
F15A F -0.251(2) 0.6923(16) 0.4124(4) 0.112(7) Uani 0.44(3) 1 d . . P C 5
F16A F -0.1403(8) 0.6787(10) 0.4548(4) 0.074(4) Uani 0.44(3) 1 d . . P C 5
F13B F -0.1721(19) 0.6848(8) 0.4691(5) 0.126(7) Uani 0.56(3) 1 d . . P C 6
F14B F -0.3224(10) 0.7478(6) 0.4529(5) 0.077(4) Uani 0.56(3) 1 d . . P C 6
F15B F -0.2211(17) 0.7044(10) 0.4110(4) 0.106(6) Uani 0.56(3) 1 d . . P C 6
F16B F -0.2875(7) 0.5884(6) 0.4527(3) 0.055(2) Uani 0.56(3) 1 d . . P C 6


_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
C1 C2 1.485(5) . ?
C1 H28 0.9800 . ?
C1 H29 0.9800 . ?
C1 H30 0.9800 . ?
C2 N1 1.284(4) . ?
C2 C3 1.508(5) . ?
C3 C4 1.496(5) . ?
C3 C22 1.540(5) . ?
C3 C21 1.543(4) . ?
C4 N2 1.298(4) . ?
C4 C5 1.497(5) . ?
C5 C6 1.527(5) . ?
C5 H31 0.9900 . ?
C5 H32 0.9900 . ?
C6 C7 1.491(4) . ?
C6 H33 0.9900 . ?
C6 H34 0.9900 . ?
C7 N3 1.274(4) . ?
C7 C8 1.501(4) . ?
C8 C9 1.496(5) . ?
C8 C23 1.535(5) . ?
C8 C24 1.548(5) . ?
C9 N4 1.290(4) . ?
C9 C10 1.486(4) . ?
C10 C11 1.518(5) . ?
C10 H35 0.9900 . ?
C10 H36 0.9900 . ?
C11 C12 1.494(4) . ?
C11 H37 0.9900 . ?
C11 H38 0.9900 . ?
C12 N5 1.284(4) . ?
C12 C13 1.504(4) . ?
C13 C14 1.495(4) . ?
C13 C25 1.545(4) . ?
C13 C26 1.545(4) . ?
C14 N6 1.284(4) . ?
C14 C15 1.500(4) . ?
C15 C16 1.525(5) . ?
C15 H39 0.9900 . ?
C15 H40 0.9900 . ?
C16 C17 1.488(5) . ?
C16 H41 0.9900 . ?
C16 H42 0.9900 . ?
C17 N7 1.290(4) . ?
C17 C18 1.501(4) . ?
C18 C19 1.496(5) . ?
C18 C27 1.527(4) . ?
C18 C28 1.541(5) . ?
C19 N8 1.285(4) . ?
C19 C20 1.492(5) . ?
C20 H1 0.9800 . ?
C20 H2 0.9800 . ?
C20 H3 0.9800 . ?
N1 N2 1.447(4) . ?
C21 H4 0.9800 . ?
C21 H5 0.9800 . ?
C21 H6 0.9800 . ?
C22 H7 0.9800 . ?
C22 H8 0.9800 . ?
C22 H9 0.9800 . ?
N2 Pd1 2.003(3) . ?
N3 N4 1.431(3) . ?
N3 Pd1 1.993(2) . ?
C23 H10 0.9800 . ?
C23 H11 0.9800 . ?
C23 H12 0.9800 . ?
C24 H13 0.9800 . ?
C24 H14 0.9800 . ?
C24 H15 0.9800 . ?
N5 N6 1.427(3) . ?
C25 H16 0.9800 . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C26 H19 0.9800 . ?
C26 H20 0.9800 . ?
C26 H21 0.9800 . ?
N6 Pd2 1.978(2) . ?
N7 N8 1.442(4) . ?
N7 Pd2 2.018(2) . ?
C27 H22 0.9800 . ?
C27 H23 0.9800 . ?
C27 H24 0.9800 . ?
C28 H25 0.9800 . ?
C28 H26 0.9800 . ?
C28 H27 0.9800 . ?
Pd1 N10 1.990(2) . ?
Pd1 N11 2.014(2) . ?
Pd2 N14 1.999(2) . ?
Pd2 N15 2.006(3) . ?
C29 C30 1.491(5) . ?
C29 H43 0.9800 . ?
C29 H44 0.9800 . ?
C29 H45 0.9800 . ?
C30 N9 1.285(4) . ?
C30 C31 1.508(4) . ?
C31 C32 1.487(4) . ?
C31 C50 1.523(4) . ?
C31 C49 1.551(4) . ?
C32 N10 1.299(3) . ?
C32 C33 1.486(4) . ?
C33 C34 1.532(4) . ?
C33 H73 0.9900 . ?
C33 H74 0.9900 . ?
C34 C35 1.491(4) . ?
C34 H75 0.9900 . ?
C34 H76 0.9900 . ?
C35 N11 1.286(4) . ?
C35 C36 1.506(4) . ?
C36 C37 1.496(4) . ?
C36 C51 1.540(4) . ?
C36 C52 1.547(4) . ?
C37 N12 1.279(4) . ?
C37 C38 1.492(4) . ?
C38 C39 1.525(5) . ?
C38 H77 0.9900 . ?
C38 H78 0.9900 . ?
C39 C40 1.494(4) . ?
C39 H79 0.9900 . ?
C39 H80 0.9900 . ?
C40 N13 1.290(4) . ?
C40 C41 1.506(4) . ?
C41 C42 1.492(4) . ?
C41 C53 1.538(5) . ?
C41 C54 1.544(4) . ?
C42 N14 1.286(4) . ?
C42 C43 1.490(4) . ?
C43 C44 1.526(5) . ?
C43 H81 0.9900 . ?
C43 H82 0.9900 . ?
C44 C45 1.493(5) . ?
C44 H83 0.9900 . ?
C44 H84 0.9900 . ?
C45 N15 1.288(4) . ?
C45 C46 1.502(4) . ?
C46 C47 1.493(5) . ?
C46 C56 1.532(5) . ?
C46 C55 1.544(4) . ?
C47 N16 1.282(4) . ?
C47 C48 1.491(5) . ?
C48 H46 0.9800 . ?
C48 H47 0.9800 . ?
C48 H48 0.9800 . ?
N9 N10 1.425(3) . ?
C49 H49 0.9800 . ?
C49 H50 0.9800 . ?
C49 H51 0.9800 . ?
C50 H52 0.9800 . ?
C50 H53 0.9800 . ?
C50 H54 0.9800 . ?
N11 N12 1.449(3) . ?
C51 H55 0.9800 . ?
C51 H56 0.9800 . ?
C51 H57 0.9800 . ?
C52 H58 0.9800 . ?
C52 H59 0.9800 . ?
C52 H60 0.9800 . ?
N13 N14 1.439(3) . ?
C53 H61 0.9800 . ?
C53 H62 0.9800 . ?
C53 H63 0.9800 . ?
C54 H64 0.9800 . ?
C54 H65 0.9800 . ?
C54 H66 0.9800 . ?
N15 N16 1.451(4) . ?
C55 H67 0.9800 . ?
C55 H68 0.9800 . ?
C55 H69 0.9800 . ?
C56 H70 0.9800 . ?
C56 H71 0.9800 . ?
C56 H72 0.9800 . ?
B1 F2 1.308(6) . ?
B1 F1 1.353(5) . ?
B1 F4 1.376(6) . ?
B1 F3 1.410(7) . ?
B2 F6B 1.330(13) . ?
B2 F5A 1.333(16) . ?
B2 F8B 1.359(17) . ?
B2 F5B 1.364(12) . ?
B2 F7B 1.372(8) . ?
B2 F6A 1.376(13) . ?
B2 F7A 1.376(10) . ?
B2 F8A 1.394(16) . ?
B3 F10B 1.347(8) . ?
B3 F12B 1.351(7) . ?
B3 F12A 1.365(5) . ?
B3 F9A 1.368(5) . ?
B3 F11A 1.378(8) . ?
B3 F11B 1.383(13) . ?
B3 F10A 1.413(5) . ?
B3 F9B 1.419(7) . ?
O1 H1W 0.880(19) . ?
O1 H2W 0.898(19) . ?
O2 H3W 0.841(19) . ?
O2 H4W 0.847(19) . ?
O3 H5W 0.85(2) . ?
O3 H6W 0.85(2) . ?
B4 F15A 1.238(16) . ?
B4 F14A 1.286(16) . ?
B4 F13B 1.304(12) . ?
B4 F13A 1.320(16) . ?
B4 F15B 1.380(15) . ?
B4 F16A 1.416(14) . ?
B4 F16B 1.416(11) . ?
B4 F14B 1.444(12) . ?

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
C2 C1 H28 109.5 . . ?
C2 C1 H29 109.5 . . ?
H28 C1 H29 109.5 . . ?
C2 C1 H30 109.5 . . ?
H28 C1 H30 109.5 . . ?
H29 C1 H30 109.5 . . ?
N1 C2 C1 121.8(3) . . ?
N1 C2 C3 113.2(3) . . ?
C1 C2 C3 125.1(3) . . ?
C4 C3 C2 99.2(2) . . ?
C4 C3 C22 111.8(3) . . ?
C2 C3 C22 111.8(3) . . ?
C4 C3 C21 111.3(3) . . ?
C2 C3 C21 111.9(3) . . ?
C22 C3 C21 110.4(3) . . ?
N2 C4 C3 109.7(3) . . ?
N2 C4 C5 126.8(3) . . ?
C3 C4 C5 123.5(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H31 107.7 . . ?
C6 C5 H31 107.7 . . ?
C4 C5 H32 107.7 . . ?
C6 C5 H32 107.7 . . ?
H31 C5 H32 107.1 . . ?
C7 C6 C5 111.3(3) . . ?
C7 C6 H33 109.4 . . ?
C5 C6 H33 109.4 . . ?
C7 C6 H34 109.4 . . ?
C5 C6 H34 109.4 . . ?
H33 C6 H34 108.0 . . ?
N3 C7 C6 120.5(3) . . ?
N3 C7 C8 110.4(3) . . ?
C6 C7 C8 129.1(3) . . ?
C9 C8 C7 98.1(2) . . ?
C9 C8 C23 113.1(3) . . ?
C7 C8 C23 113.5(3) . . ?
C9 C8 C24 109.3(3) . . ?
C7 C8 C24 110.0(3) . . ?
C23 C8 C24 112.1(3) . . ?
N4 C9 C10 122.0(3) . . ?
N4 C9 C8 113.5(3) . . ?
C10 C9 C8 124.5(3) . . ?
C9 C10 C11 112.6(3) . . ?
C9 C10 H35 109.1 . . ?
C11 C10 H35 109.1 . . ?
C9 C10 H36 109.1 . . ?
C11 C10 H36 109.1 . . ?
H35 C10 H36 107.8 . . ?
C12 C11 C10 115.4(3) . . ?
C12 C11 H37 108.4 . . ?
C10 C11 H37 108.4 . . ?
C12 C11 H38 108.4 . . ?
C10 C11 H38 108.4 . . ?
H37 C11 H38 107.5 . . ?
N5 C12 C11 120.7(3) . . ?
N5 C12 C13 113.2(3) . . ?
C11 C12 C13 126.0(3) . . ?
C14 C13 C12 98.6(2) . . ?
C14 C13 C25 115.0(3) . . ?
C12 C13 C25 113.1(3) . . ?
C14 C13 C26 108.9(3) . . ?
C12 C13 C26 112.3(3) . . ?
C25 C13 C26 108.8(3) . . ?
N6 C14 C13 109.6(3) . . ?
N6 C14 C15 121.5(3) . . ?
C13 C14 C15 128.7(3) . . ?
C14 C15 C16 113.2(3) . . ?
C14 C15 H39 108.9 . . ?
C16 C15 H39 108.9 . . ?
C14 C15 H40 108.9 . . ?
C16 C15 H40 108.9 . . ?
H39 C15 H40 107.8 . . ?
C17 C16 C15 117.8(3) . . ?
C17 C16 H41 107.8 . . ?
C15 C16 H41 107.8 . . ?
C17 C16 H42 107.8 . . ?
C15 C16 H42 107.8 . . ?
H41 C16 H42 107.2 . . ?
N7 C17 C16 128.2(3) . . ?
N7 C17 C18 110.0(3) . . ?
C16 C17 C18 121.8(3) . . ?
C19 C18 C17 98.6(3) . . ?
C19 C18 C27 115.7(3) . . ?
C17 C18 C27 115.5(3) . . ?
C19 C18 C28 108.1(3) . . ?
C17 C18 C28 108.9(3) . . ?
C27 C18 C28 109.4(3) . . ?
N8 C19 C20 122.3(3) . . ?
N8 C19 C18 113.2(3) . . ?
C20 C19 C18 124.5(3) . . ?
C19 C20 H1 109.5 . . ?
C19 C20 H2 109.5 . . ?
H1 C20 H2 109.5 . . ?
C19 C20 H3 109.5 . . ?
H1 C20 H3 109.5 . . ?
H2 C20 H3 109.5 . . ?
C2 N1 N2 106.4(3) . . ?
C3 C21 H4 109.5 . . ?
C3 C21 H5 109.5 . . ?
H4 C21 H5 109.5 . . ?
C3 C21 H6 109.5 . . ?
H4 C21 H6 109.5 . . ?
H5 C21 H6 109.5 . . ?
C3 C22 H7 109.5 . . ?
C3 C22 H8 109.5 . . ?
H7 C22 H8 109.5 . . ?
C3 C22 H9 109.5 . . ?
H7 C22 H9 109.5 . . ?
H8 C22 H9 109.5 . . ?
C4 N2 N1 111.5(3) . . ?
C4 N2 Pd1 135.5(2) . . ?
N1 N2 Pd1 112.88(17) . . ?
C7 N3 N4 111.9(2) . . ?
C7 N3 Pd1 125.9(2) . . ?
N4 N3 Pd1 121.91(18) . . ?
C8 C23 H10 109.5 . . ?
C8 C23 H11 109.5 . . ?
H10 C23 H11 109.5 . . ?
C8 C23 H12 109.5 . . ?
H10 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C8 C24 H13 109.5 . . ?
C8 C24 H14 109.5 . . ?
H13 C24 H14 109.5 . . ?
C8 C24 H15 109.5 . . ?
H13 C24 H15 109.5 . . ?
H14 C24 H15 109.5 . . ?
C9 N4 N3 106.0(3) . . ?
C12 N5 N6 106.2(2) . . ?
C13 C25 H16 109.5 . . ?
C13 C25 H17 109.5 . . ?
H16 C25 H17 109.5 . . ?
C13 C25 H18 109.5 . . ?
H16 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C13 C26 H19 109.5 . . ?
C13 C26 H20 109.5 . . ?
H19 C26 H20 109.5 . . ?
C13 C26 H21 109.5 . . ?
H19 C26 H21 109.5 . . ?
H20 C26 H21 109.5 . . ?
C14 N6 N5 112.3(2) . . ?
C14 N6 Pd2 126.0(2) . . ?
N5 N6 Pd2 121.57(18) . . ?
C17 N7 N8 110.9(2) . . ?
C17 N7 Pd2 135.1(2) . . ?
N8 N7 Pd2 113.80(18) . . ?
C18 C27 H22 109.5 . . ?
C18 C27 H23 109.5 . . ?
H22 C27 H23 109.5 . . ?
C18 C27 H24 109.5 . . ?
H22 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C18 C28 H25 109.5 . . ?
C18 C28 H26 109.5 . . ?
H25 C28 H26 109.5 . . ?
C18 C28 H27 109.5 . . ?
H25 C28 H27 109.5 . . ?
H26 C28 H27 109.5 . . ?
C19 N8 N7 106.7(3) . . ?
N10 Pd1 N3 177.15(10) . . ?
N10 Pd1 N2 89.94(10) . . ?
N3 Pd1 N2 88.04(10) . . ?
N10 Pd1 N11 89.66(9) . . ?
N3 Pd1 N11 92.36(10) . . ?
N2 Pd1 N11 179.56(10) . . ?
N6 Pd2 N14 91.55(10) . . ?
N6 Pd2 N15 175.53(11) . . ?
N14 Pd2 N15 89.16(10) . . ?
N6 Pd2 N7 90.04(10) . . ?
N14 Pd2 N7 176.37(10) . . ?
N15 Pd2 N7 89.50(10) . . ?
C30 C29 H43 109.5 . . ?
C30 C29 H44 109.5 . . ?
H43 C29 H44 109.5 . . ?
C30 C29 H45 109.5 . . ?
H43 C29 H45 109.5 . . ?
H44 C29 H45 109.5 . . ?
N9 C30 C29 123.3(3) . . ?
N9 C30 C31 113.7(3) . . ?
C29 C30 C31 122.9(3) . . ?
C32 C31 C30 98.1(2) . . ?
C32 C31 C50 116.3(3) . . ?
C30 C31 C50 115.2(3) . . ?
C32 C31 C49 106.4(3) . . ?
C30 C31 C49 107.6(3) . . ?
C50 C31 C49 111.9(3) . . ?
N10 C32 C33 121.7(3) . . ?
N10 C32 C31 109.9(3) . . ?
C33 C32 C31 128.4(3) . . ?
C32 C33 C34 111.8(2) . . ?
C32 C33 H73 109.3 . . ?
C34 C33 H73 109.3 . . ?
C32 C33 H74 109.3 . . ?
C34 C33 H74 109.3 . . ?
H73 C33 H74 107.9 . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 H75 107.9 . . ?
C33 C34 H75 107.9 . . ?
C35 C34 H76 107.9 . . ?
C33 C34 H76 107.9 . . ?
H75 C34 H76 107.2 . . ?
N11 C35 C34 127.2(3) . . ?
N11 C35 C36 110.0(3) . . ?
C34 C35 C36 122.8(2) . . ?
C37 C36 C35 98.8(2) . . ?
C37 C36 C51 112.1(3) . . ?
C35 C36 C51 113.3(2) . . ?
C37 C36 C52 111.5(2) . . ?
C35 C36 C52 111.2(2) . . ?
C51 C36 C52 109.6(3) . . ?
N12 C37 C38 122.2(3) . . ?
N12 C37 C36 113.4(3) . . ?
C38 C37 C36 124.2(3) . . ?
C37 C38 C39 115.2(3) . . ?
C37 C38 H77 108.5 . . ?
C39 C38 H77 108.5 . . ?
C37 C38 H78 108.5 . . ?
C39 C38 H78 108.5 . . ?
H77 C38 H78 107.5 . . ?
C40 C39 C38 112.4(3) . . ?
C40 C39 H79 109.1 . . ?
C38 C39 H79 109.1 . . ?
C40 C39 H80 109.1 . . ?
C38 C39 H80 109.1 . . ?
H79 C39 H80 107.8 . . ?
N13 C40 C39 122.3(3) . . ?
N13 C40 C41 113.8(3) . . ?
C39 C40 C41 124.0(3) . . ?
C42 C41 C40 98.3(2) . . ?
C42 C41 C53 110.6(3) . . ?
C40 C41 C53 111.9(3) . . ?
C42 C41 C54 112.0(3) . . ?
C40 C41 C54 112.3(3) . . ?
C53 C41 C54 111.2(3) . . ?
N14 C42 C43 121.6(3) . . ?
N14 C42 C41 110.4(3) . . ?
C43 C42 C41 128.1(3) . . ?
C42 C43 C44 112.7(3) . . ?
C42 C43 H81 109.1 . . ?
C44 C43 H81 109.1 . . ?
C42 C43 H82 109.1 . . ?
C44 C43 H82 109.1 . . ?
H81 C43 H82 107.8 . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 H83 107.9 . . ?
C43 C44 H83 107.9 . . ?
C45 C44 H84 107.9 . . ?
C43 C44 H84 107.9 . . ?
H83 C44 H84 107.2 . . ?
N15 C45 C44 126.9(3) . . ?
N15 C45 C46 110.2(3) . . ?
C44 C45 C46 122.9(3) . . ?
C47 C46 C45 99.1(3) . . ?
C47 C46 C56 114.5(3) . . ?
C45 C46 C56 113.0(3) . . ?
C47 C46 C55 108.9(3) . . ?
C45 C46 C55 109.4(3) . . ?
C56 C46 C55 111.3(3) . . ?
N16 C47 C48 121.6(3) . . ?
N16 C47 C46 113.1(3) . . ?
C48 C47 C46 125.2(3) . . ?
C47 C48 H46 109.5 . . ?
C47 C48 H47 109.5 . . ?
H46 C48 H47 109.5 . . ?
C47 C48 H48 109.5 . . ?
H46 C48 H48 109.5 . . ?
H47 C48 H48 109.5 . . ?
C30 N9 N10 105.9(2) . . ?
C31 C49 H49 109.5 . . ?
C31 C49 H50 109.5 . . ?
H49 C49 H50 109.5 . . ?
C31 C49 H51 109.5 . . ?
H49 C49 H51 109.5 . . ?
H50 C49 H51 109.5 . . ?
C31 C50 H52 109.5 . . ?
C31 C50 H53 109.5 . . ?
H52 C50 H53 109.5 . . ?
C31 C50 H54 109.5 . . ?
H52 C50 H54 109.5 . . ?
H53 C50 H54 109.5 . . ?
C32 N10 N9 111.9(2) . . ?
C32 N10 Pd1 123.7(2) . . ?
N9 N10 Pd1 124.02(17) . . ?
C35 N11 N12 111.1(2) . . ?
C35 N11 Pd1 135.9(2) . . ?
N12 N11 Pd1 112.57(17) . . ?
C36 C51 H55 109.5 . . ?
C36 C51 H56 109.5 . . ?
H55 C51 H56 109.5 . . ?
C36 C51 H57 109.5 . . ?
H55 C51 H57 109.5 . . ?
H56 C51 H57 109.5 . . ?
C36 C52 H58 109.5 . . ?
C36 C52 H59 109.5 . . ?
H58 C52 H59 109.5 . . ?
C36 C52 H60 109.5 . . ?
H58 C52 H60 109.5 . . ?
H59 C52 H60 109.5 . . ?
C37 N12 N11 106.7(2) . . ?
C40 N13 N14 105.6(2) . . ?
C41 C53 H61 109.5 . . ?
C41 C53 H62 109.5 . . ?
H61 C53 H62 109.5 . . ?
C41 C53 H63 109.5 . . ?
H61 C53 H63 109.5 . . ?
H62 C53 H63 109.5 . . ?
C41 C54 H64 109.5 . . ?
C41 C54 H65 109.5 . . ?
H64 C54 H65 109.5 . . ?
C41 C54 H66 109.5 . . ?
H64 C54 H66 109.5 . . ?
H65 C54 H66 109.5 . . ?
C42 N14 N13 111.9(2) . . ?
C42 N14 Pd2 124.7(2) . . ?
N13 N14 Pd2 123.30(17) . . ?
C45 N15 N16 110.7(3) . . ?
C45 N15 Pd2 136.6(2) . . ?
N16 N15 Pd2 112.57(18) . . ?
C46 C55 H67 109.5 . . ?
C46 C55 H68 109.5 . . ?
H67 C55 H68 109.5 . . ?
C46 C55 H69 109.5 . . ?
H67 C55 H69 109.5 . . ?
H68 C55 H69 109.5 . . ?
C46 C56 H70 109.5 . . ?
C46 C56 H71 109.5 . . ?
H70 C56 H71 109.5 . . ?
C46 C56 H72 109.5 . . ?
H70 C56 H72 109.5 . . ?
H71 C56 H72 109.5 . . ?
C47 N16 N15 106.9(3) . . ?
F2 B1 F1 113.3(5) . . ?
F2 B1 F4 113.0(5) . . ?
F1 B1 F4 111.5(4) . . ?
F2 B1 F3 106.0(5) . . ?
F1 B1 F3 106.5(5) . . ?
F4 B1 F3 105.7(4) . . ?
F6B B2 F8B 107.6(10) . . ?
F6B B2 F5B 108.1(8) . . ?
F8B B2 F5B 109.8(9) . . ?
F6B B2 F7B 97.6(8) . . ?
F8B B2 F7B 114.4(9) . . ?
F5B B2 F7B 118.0(7) . . ?
F5A B2 F6A 92.4(11) . . ?
F5A B2 F7A 123.3(9) . . ?
F6A B2 F7A 108.8(7) . . ?
F5A B2 F8A 109.0(11) . . ?
F6A B2 F8A 110.0(10) . . ?
F7A B2 F8A 111.4(8) . . ?
F10B B3 F12B 112.4(7) . . ?
F12A B3 F9A 112.5(4) . . ?
F12A B3 F11A 109.4(4) . . ?
F9A B3 F11A 110.3(5) . . ?
F10B B3 F11B 112.2(9) . . ?
F12B B3 F11B 106.6(9) . . ?
F12A B3 F10A 107.7(3) . . ?
F9A B3 F10A 108.0(4) . . ?
F11A B3 F10A 108.8(5) . . ?
F10B B3 F9B 109.5(7) . . ?
F12B B3 F9B 108.1(6) . . ?
F11B B3 F9B 107.7(10) . . ?
H1W O1 H2W 102(4) . . ?
H3W O2 H4W 106(4) . . ?
H5W O3 H6W 102(5) . . ?
F15A B4 F14A 121.7(14) . . ?
F15A B4 F13A 90.7(18) . . ?
F14A B4 F13A 119.2(11) . . ?
F13B B4 F15B 114.7(13) . . ?
F15A B4 F16A 105.0(13) . . ?
F14A B4 F16A 108.2(8) . . ?
F13A B4 F16A 110.4(11) . . ?
F13B B4 F16B 101.9(9) . . ?
F15B B4 F16B 122.8(10) . . ?
F13B B4 F14B 107.4(8) . . ?
F15B B4 F14B 100.3(9) . . ?
F16B B4 F14B 109.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
N1 C2 C3 C22 -118.3(3) . . . . ?
C1 C2 C3 C22 61.2(5) . . . . ?
N1 C2 C3 C21 117.2(3) . . . . ?
C1 C2 C3 C21 -63.3(5) . . . . ?
C2 C3 C4 N2 0.4(3) . . . . ?
C22 C3 C4 N2 118.4(3) . . . . ?
C21 C3 C4 N2 -117.6(3) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C22 C3 C4 C5 -61.4(4) . . . . ?
C21 C3 C4 C5 62.6(4) . . . . ?
N2 C4 C5 C6 -7.1(5) . . . . ?
C3 C4 C5 C6 172.7(3) . . . . ?
C4 C5 C6 C7 -59.5(4) . . . . ?
C5 C6 C7 N3 84.7(4) . . . . ?
C5 C6 C7 C8 -93.6(4) . . . . ?
N3 C7 C8 C9 -3.4(3) . . . . ?
C6 C7 C8 C9 175.1(3) . . . . ?
N3 C7 C8 C23 -123.0(3) . . . . ?
C6 C7 C8 C23 55.5(5) . . . . ?
N3 C7 C8 C24 110.6(3) . . . . ?
C6 C7 C8 C24 -70.9(4) . . . . ?
C7 C8 C9 N4 3.9(4) . . . . ?
C23 C8 C9 N4 123.8(3) . . . . ?
C24 C8 C9 N4 -110.6(3) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C23 C8 C9 C10 -57.0(4) . . . . ?
C24 C8 C9 C10 68.6(4) . . . . ?
N4 C9 C10 C11 -14.5(5) . . . . ?
C8 C9 C10 C11 166.3(3) . . . . ?
C9 C10 C11 C12 74.9(4) . . . . ?
C10 C11 C12 N5 44.9(4) . . . . ?
C10 C11 C12 C13 -139.3(3) . . . . ?
N5 C12 C13 C14 3.1(3) . . . . ?
C11 C12 C13 C14 -172.9(3) . . . . ?
N5 C12 C13 C25 125.0(3) . . . . ?
C11 C12 C13 C25 -51.0(4) . . . . ?
N5 C12 C13 C26 -111.4(3) . . . . ?
C11 C12 C13 C26 72.5(4) . . . . ?
C12 C13 C14 N6 -3.4(3) . . . . ?
C25 C13 C14 N6 -123.9(3) . . . . ?
C26 C13 C14 N6 113.8(3) . . . . ?
C12 C13 C14 C15 180.0(3) . . . . ?
C25 C13 C14 C15 59.5(4) . . . . ?
C26 C13 C14 C15 -62.8(4) . . . . ?
N6 C14 C15 C16 83.5(4) . . . . ?
C13 C14 C15 C16 -100.2(4) . . . . ?
C14 C15 C16 C17 -65.5(4) . . . . ?
C15 C16 C17 N7 8.8(5) . . . . ?
C15 C16 C17 C18 -173.0(3) . . . . ?
N7 C17 C18 C19 7.1(3) . . . . ?
C16 C17 C18 C19 -171.4(3) . . . . ?
N7 C17 C18 C27 131.0(3) . . . . ?
C16 C17 C18 C27 -47.5(4) . . . . ?
N7 C17 C18 C28 -105.5(3) . . . . ?
C16 C17 C18 C28 76.0(4) . . . . ?
C17 C18 C19 N8 -6.0(4) . . . . ?
C27 C18 C19 N8 -129.8(3) . . . . ?
C28 C18 C19 N8 107.2(4) . . . . ?
C17 C18 C19 C20 176.7(4) . . . . ?
C27 C18 C19 C20 53.0(5) . . . . ?
C28 C18 C19 C20 -70.0(5) . . . . ?
C1 C2 N1 N2 -179.4(3) . . . . ?
C3 C2 N1 N2 0.1(4) . . . . ?
C3 C4 N2 N1 -0.4(3) . . . . ?
C5 C4 N2 N1 179.5(3) . . . . ?
C3 C4 N2 Pd1 -176.4(2) . . . . ?
C5 C4 N2 Pd1 3.4(5) . . . . ?
C2 N1 N2 C4 0.1(3) . . . . ?
C2 N1 N2 Pd1 177.1(2) . . . . ?
C6 C7 N3 N4 -176.6(3) . . . . ?
C8 C7 N3 N4 2.0(4) . . . . ?
C6 C7 N3 Pd1 -2.8(4) . . . . ?
C8 C7 N3 Pd1 175.8(2) . . . . ?
C10 C9 N4 N3 177.7(3) . . . . ?
C8 C9 N4 N3 -3.1(4) . . . . ?
C7 N3 N4 C9 0.6(3) . . . . ?
Pd1 N3 N4 C9 -173.4(2) . . . . ?
C11 C12 N5 N6 174.5(2) . . . . ?
C13 C12 N5 N6 -1.7(3) . . . . ?
C13 C14 N6 N5 2.8(3) . . . . ?
C15 C14 N6 N5 179.7(3) . . . . ?
C13 C14 N6 Pd2 179.58(19) . . . . ?
C15 C14 N6 Pd2 -3.5(4) . . . . ?
C12 N5 N6 C14 -0.7(3) . . . . ?
C12 N5 N6 Pd2 -177.65(19) . . . . ?
C16 C17 N7 N8 172.3(3) . . . . ?
C18 C17 N7 N8 -6.1(3) . . . . ?
C16 C17 N7 Pd2 -13.0(5) . . . . ?
C18 C17 N7 Pd2 168.6(2) . . . . ?
C20 C19 N8 N7 -179.7(4) . . . . ?
C18 C19 N8 N7 2.9(4) . . . . ?
C17 N7 N8 C19 2.1(4) . . . . ?
Pd2 N7 N8 C19 -173.9(2) . . . . ?
N9 C30 C31 C32 -5.8(4) . . . . ?
C29 C30 C31 C32 175.9(4) . . . . ?
N9 C30 C31 C50 -130.0(3) . . . . ?
C29 C30 C31 C50 51.7(5) . . . . ?
N9 C30 C31 C49 104.4(3) . . . . ?
C29 C30 C31 C49 -73.9(4) . . . . ?
C30 C31 C32 N10 6.4(3) . . . . ?
C50 C31 C32 N10 129.7(3) . . . . ?
C49 C31 C32 N10 -104.8(3) . . . . ?
C30 C31 C32 C33 -175.1(3) . . . . ?
C50 C31 C32 C33 -51.8(4) . . . . ?
C49 C31 C32 C33 73.7(4) . . . . ?
N10 C32 C33 C34 -77.3(3) . . . . ?
C31 C32 C33 C34 104.4(3) . . . . ?
C32 C33 C34 C35 67.5(3) . . . . ?
C33 C34 C35 N11 1.1(4) . . . . ?
C33 C34 C35 C36 179.1(3) . . . . ?
N11 C35 C36 C37 -1.8(3) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
N11 C35 C36 C51 -120.6(3) . . . . ?
C34 C35 C36 C51 61.1(4) . . . . ?
N11 C35 C36 C52 115.5(3) . . . . ?
C34 C35 C36 C52 -62.8(4) . . . . ?
C35 C36 C37 N12 2.1(3) . . . . ?
C51 C36 C37 N12 121.8(3) . . . . ?
C52 C36 C37 N12 -114.9(3) . . . . ?
C35 C36 C37 C38 -172.6(3) . . . . ?
C51 C36 C37 C38 -52.9(4) . . . . ?
C52 C36 C37 C38 70.4(4) . . . . ?
N12 C37 C38 C39 41.0(4) . . . . ?
C36 C37 C38 C39 -144.7(3) . . . . ?
C37 C38 C39 C40 78.6(4) . . . . ?
C38 C39 C40 N13 -28.2(4) . . . . ?
C38 C39 C40 C41 149.5(3) . . . . ?
N13 C40 C41 C42 1.5(3) . . . . ?
C39 C40 C41 C42 -176.4(3) . . . . ?
N13 C40 C41 C53 -114.7(3) . . . . ?
C39 C40 C41 C53 67.4(4) . . . . ?
N13 C40 C41 C54 119.4(3) . . . . ?
C39 C40 C41 C54 -58.4(4) . . . . ?
C40 C41 C42 N14 -1.7(3) . . . . ?
C53 C41 C42 N14 115.6(3) . . . . ?
C54 C41 C42 N14 -119.8(3) . . . . ?
C40 C41 C42 C43 178.3(3) . . . . ?
C53 C41 C42 C43 -64.5(4) . . . . ?
C54 C41 C42 C43 60.1(4) . . . . ?
N14 C42 C43 C44 84.0(4) . . . . ?
C41 C42 C43 C44 -95.9(4) . . . . ?
C42 C43 C44 C45 -60.8(4) . . . . ?
C43 C44 C45 N15 -6.3(5) . . . . ?
C43 C44 C45 C46 172.3(3) . . . . ?
N15 C45 C46 C47 -2.8(3) . . . . ?
C44 C45 C46 C47 178.4(3) . . . . ?
N15 C45 C46 C56 -124.4(3) . . . . ?
C44 C45 C46 C56 56.8(4) . . . . ?
N15 C45 C46 C55 111.0(3) . . . . ?
C44 C45 C46 C55 -67.7(4) . . . . ?
C45 C46 C47 N16 2.8(4) . . . . ?
C56 C46 C47 N16 123.3(3) . . . . ?
C55 C46 C47 N16 -111.5(3) . . . . ?
C45 C46 C47 C48 -178.9(4) . . . . ?
C56 C46 C47 C48 -58.4(5) . . . . ?
C55 C46 C47 C48 66.8(5) . . . . ?
C29 C30 N9 N10 -178.5(4) . . . . ?
C31 C30 N9 N10 3.2(4) . . . . ?
C33 C32 N10 N9 176.1(3) . . . . ?
C31 C32 N10 N9 -5.3(3) . . . . ?
C33 C32 N10 Pd1 -10.7(4) . . . . ?
C31 C32 N10 Pd1 167.93(19) . . . . ?
C30 N9 N10 C32 1.4(4) . . . . ?
C30 N9 N10 Pd1 -171.9(2) . . . . ?
C34 C35 N11 N12 179.2(3) . . . . ?
C36 C35 N11 N12 1.1(3) . . . . ?
C34 C35 N11 Pd1 -9.8(5) . . . . ?
C36 C35 N11 Pd1 172.1(2) . . . . ?
C38 C37 N12 N11 173.2(2) . . . . ?
C36 C37 N12 N11 -1.6(3) . . . . ?
C35 N11 N12 C37 0.3(3) . . . . ?
Pd1 N11 N12 C37 -172.89(18) . . . . ?
C39 C40 N13 N14 177.1(3) . . . . ?
C41 C40 N13 N14 -0.8(3) . . . . ?
C43 C42 N14 N13 -178.5(3) . . . . ?
C41 C42 N14 N13 1.5(3) . . . . ?
C43 C42 N14 Pd2 -1.8(4) . . . . ?
C41 C42 N14 Pd2 178.2(2) . . . . ?
C40 N13 N14 C42 -0.5(3) . . . . ?
C40 N13 N14 Pd2 -177.2(2) . . . . ?
C44 C45 N15 N16 -179.2(3) . . . . ?
C46 C45 N15 N16 2.1(3) . . . . ?
C44 C45 N15 Pd2 5.4(5) . . . . ?
C46 C45 N15 Pd2 -173.3(2) . . . . ?
C48 C47 N16 N15 179.9(3) . . . . ?
C46 C47 N16 N15 -1.8(4) . . . . ?
C45 N15 N16 C47 -0.2(4) . . . . ?
Pd2 N15 N16 C47 176.4(2) . . . . ?

_refine_diff_density_max         1.023
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.085

