# Electronic Supplementary Material (ESI) for ChemComm.
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1834225'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H21 B2 F8 N O2 Pd3'
_chemical_formula_moiety         'C23 H21 B2 F8 N O2 Pd3'
_chemical_formula_weight         836.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1815(3)
_cell_length_b                   10.9310(3)
_cell_length_c                   11.5703(3)
_cell_angle_alpha                110.912(3)
_cell_angle_beta                 92.099(2)
_cell_angle_gamma                98.047(2)
_cell_volume                     1185.81(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8222
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      30.97
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804.00
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            7797
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4062
_reflns_number_gt                3771
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0950
_refine_ls_number_restraints     106
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4062
_refine_ls_number_parameters     380
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0501P)²+5.8610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.50
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58602(4) 0.66782(4) 0.36949(4) 0.01570(13) Uani 1 1 d . . . . .
Pd2 Pd 0.82867(4) 0.63468(4) 0.28057(3) 0.01300(12) Uani 1 1 d . . . . .
Pd3 Pd 0.67636(4) 0.83132(4) 0.24428(4) 0.01510(13) Uani 1 1 d . . . . .
F1 F 1.0257(3) 0.3199(3) 0.1245(3) 0.0291(7) Uani 1 1 d . . . . .
F2 F 0.9960(4) 0.4548(5) 0.3206(4) 0.0505(11) Uani 1 1 d . . . . .
F3 F 1.1271(4) 0.5341(4) 0.2036(4) 0.0439(10) Uani 1 1 d . . . . .
F4 F 1.1985(4) 0.3887(5) 0.2757(4) 0.0568(12) Uani 1 1 d . . . . .
F5 F 0.6946(4) 1.1463(4) 0.1731(4) 0.0431(10) Uani 1 1 d . . . . .
F6 F 0.4812(8) 1.1144(7) 0.0953(6) 0.0256(16) Uani 0.5 1 d . . P . .
F7 F 0.5369(5) 1.2378(5) 0.3021(5) 0.0113(11) Uani 0.5 1 d . . P . .
F8 F 0.5305(6) 1.0157(6) 0.2322(6) 0.0118(12) Uani 0.5 1 d . . P . .
F9 F 0.4837(10) 1.1849(12) 0.1811(16) 0.084(5) Uani 0.5 1 d . . P . .
F10 F 0.5894(12) 1.1107(17) 0.3127(12) 0.092(5) Uani 0.5 1 d . . P . .
F11 F 0.5277(11) 0.9789(10) 0.1347(19) 0.105(6) Uani 0.5 1 d . . P . .
O1 O 0.4194(4) 0.5900(4) 0.4638(4) 0.0306(10) Uani 1 1 d . . . . .
O2 O 0.3146(4) 0.7387(4) 0.4422(4) 0.0294(9) Uani 1 1 d . . . . .
N1 N 0.3234(4) 0.6478(4) 0.4793(4) 0.0218(10) Uani 1 1 d . . . . .
C1 C 0.4735(5) 0.5815(5) 0.1840(5) 0.0200(11) Uani 1 1 d . U . . .
H1 H 0.388462 0.579075 0.215101 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5459(5) 0.4873(5) 0.2024(5) 0.0202(11) Uani 1 1 d . U . . .
H2 H 0.499778 0.436707 0.244707 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6742(5) 0.4517(5) 0.1708(5) 0.0197(11) Uani 1 1 d . U . . .
H3 H 0.697673 0.390085 0.205441 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7744(5) 0.4861(5) 0.1005(5) 0.0200(11) Uani 1 1 d . U . . .
H4 H 0.827242 0.419297 0.065307 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8092(6) 0.6015(6) 0.0738(5) 0.0231(11) Uani 1 1 d . U . . .
H5 H 0.901751 0.620324 0.066407 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7362(6) 0.6975(5) 0.0551(5) 0.0220(11) Uani 1 1 d . U . . .
H6 H 0.791055 0.764689 0.036699 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5992(5) 0.7143(5) 0.0582(5) 0.0208(11) Uani 1 1 d . U . . .
H7 H 0.570084 0.755287 0.004182 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5003(5) 0.6796(5) 0.1289(5) 0.0211(11) Uani 1 1 d . U . . .
H8 H 0.434731 0.735932 0.143608 0.025 Uiso 1 1 calc R U . . .
C9 C 1.0144(5) 0.8050(5) 0.3533(5) 0.0167(10) Uani 1 1 d . . . . .
H9 H 1.062105 0.739367 0.361493 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9031(5) 0.8316(5) 0.4194(5) 0.0169(10) Uani 1 1 d . . . . .
C11 C 0.8506(5) 0.7520(5) 0.4886(5) 0.0177(10) Uani 1 1 d . . . . .
H11 H 0.898616 0.687561 0.498916 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7270(5) 0.7694(5) 0.5417(5) 0.0187(11) Uani 1 1 d . . . . .
H12 H 0.693834 0.717807 0.588392 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6542(5) 0.8634(5) 0.5247(5) 0.0205(11) Uani 1 1 d . . . . .
H13 H 0.572435 0.875080 0.560989 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7005(5) 0.9402(5) 0.4548(5) 0.0193(11) Uani 1 1 d . . . . .
H14 H 0.648350 1.000751 0.442308 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8251(5) 0.9281(5) 0.4026(5) 0.0172(11) Uani 1 1 d . . . . .
C16 C 0.8666(5) 0.9926(5) 0.3203(5) 0.0182(11) Uani 1 1 d . . . . .
H16 H 0.815122 1.052967 0.306379 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9846(5) 0.9688(5) 0.2578(5) 0.0208(11) Uani 1 1 d . . . . .
C18 C 1.0296(6) 1.0388(6) 0.1814(5) 0.0265(13) Uani 1 1 d . . . . .
H18 H 0.982066 1.103667 0.171172 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1426(6) 1.0124(6) 0.1216(6) 0.0304(14) Uani 1 1 d . . . . .
H19 H 1.171869 1.058907 0.069429 0.036 Uiso 1 1 calc R U . . .
C20 C 1.2153(6) 0.9186(6) 0.1362(6) 0.0299(13) Uani 1 1 d . . . . .
H20 H 1.293028 0.902160 0.094058 0.036 Uiso 1 1 calc R U . . .
C21 C 1.1748(5) 0.8502(6) 0.2110(5) 0.0234(12) Uani 1 1 d . . . . .
H21 H 1.224766 0.786876 0.220942 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0590(5) 0.8738(5) 0.2734(5) 0.0182(11) Uani 1 1 d . . . . .
C23 C 0.2152(6) 0.6106(6) 0.5470(5) 0.0249(12) Uani 1 1 d . . . . .
H23A H 0.237676 0.541338 0.575844 0.030 Uiso 1 1 calc R U . . .
H23B H 0.132407 0.577149 0.491774 0.030 Uiso 1 1 calc R U . . .
H23C H 0.203292 0.688623 0.618700 0.030 Uiso 1 1 calc R U . . .
B1 B 1.0877(6) 0.4206(7) 0.2306(6) 0.0236(13) Uani 1 1 d . . . . .
B2 B 0.5651(7) 1.1199(7) 0.1972(6) 0.0255(14) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 2.189(5) . ?
Pd1 C1 2.209(5) . ?
Pd1 C12 2.242(5) . ?
Pd1 C13 2.243(5) . ?
Pd1 O1 2.277(4) . ?
Pd1 Pd2 2.7321(5) . ?
Pd1 Pd3 2.7613(5) . ?
Pd2 C4 2.129(5) . ?
Pd2 C10 2.185(5) . ?
Pd2 C11 2.273(5) . ?
Pd2 C5 2.285(5) . ?
Pd2 C3 2.291(5) . ?
Pd2 C9 2.352(5) . ?
Pd2 Pd3 2.9548(5) . ?
Pd3 C7 2.125(5) . ?
Pd3 C15 2.176(5) . ?
Pd3 C8 2.271(5) . ?
Pd3 C14 2.284(5) . ?
Pd3 C6 2.316(5) . ?
Pd3 C16 2.334(5) . ?
F1 B1 1.379(7) . ?
F2 B1 1.410(7) . ?
F3 B1 1.394(8) . ?
F4 B1 1.365(8) . ?
F5 B2 1.369(8) . ?
F6 F9 1.014(16) . ?
F6 B2 1.408(9) . ?
F7 F9 1.366(17) . ?
F7 B2 1.494(9) . ?
F7 F10 1.599(14) . ?
F8 F11 1.051(19) . ?
F8 F10 1.183(17) . ?
F8 B2 1.347(9) . ?
F9 B2 1.215(12) . ?
F10 B2 1.392(12) . ?
F11 B2 1.437(13) . ?
O1 N1 1.221(6) . ?
O2 N1 1.227(6) . ?
N1 C23 1.469(7) . ?
C1 C2 1.417(8) . ?
C1 C8 1.432(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.437(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.438(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.397(7) . ?
C9 C22 1.435(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.442(7) . ?
C10 C15 1.467(7) . ?
C11 C12 1.427(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.427(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(8) . ?
C16 C17 1.432(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(8) . ?
C17 C22 1.423(8) . ?
C18 C19 1.376(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(8) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C1 37.6(2) . . ?
C2 Pd1 C12 142.0(2) . . ?
C1 Pd1 C12 170.27(19) . . ?
C2 Pd1 C13 170.6(2) . . ?
C1 Pd1 C13 141.2(2) . . ?
C12 Pd1 C13 36.7(2) . . ?
C2 Pd1 O1 92.04(18) . . ?
C1 Pd1 O1 93.74(18) . . ?
C12 Pd1 O1 95.98(18) . . ?
C13 Pd1 O1 97.30(18) . . ?
C2 Pd1 Pd2 75.06(14) . . ?
C1 Pd1 Pd2 94.62(14) . . ?
C12 Pd1 Pd2 77.53(14) . . ?
C13 Pd1 Pd2 96.85(14) . . ?
O1 Pd1 Pd2 145.57(10) . . ?
C2 Pd1 Pd3 94.65(14) . . ?
C1 Pd1 Pd3 74.12(14) . . ?
C12 Pd1 Pd3 97.15(14) . . ?
C13 Pd1 Pd3 77.45(14) . . ?
O1 Pd1 Pd3 149.00(10) . . ?
Pd2 Pd1 Pd3 65.078(14) . . ?
C4 Pd2 C10 157.6(2) . . ?
C4 Pd2 C11 164.2(2) . . ?
C10 Pd2 C11 37.69(19) . . ?
C4 Pd2 C5 36.9(2) . . ?
C10 Pd2 C5 120.8(2) . . ?
C11 Pd2 C5 156.9(2) . . ?
C4 Pd2 C3 37.2(2) . . ?
C10 Pd2 C3 156.8(2) . . ?
C11 Pd2 C3 127.64(19) . . ?
C5 Pd2 C3 68.45(19) . . ?
C4 Pd2 C9 129.9(2) . . ?
C10 Pd2 C9 35.63(19) . . ?
C11 Pd2 C9 64.76(18) . . ?
C5 Pd2 C9 101.23(19) . . ?
C3 Pd2 C9 166.90(19) . . ?
C4 Pd2 Pd1 101.93(15) . . ?
C10 Pd2 Pd1 86.30(14) . . ?
C11 Pd2 Pd1 68.76(13) . . ?
C5 Pd2 Pd1 108.53(14) . . ?
C3 Pd2 Pd1 70.53(14) . . ?
C9 Pd2 Pd1 121.65(13) . . ?
C4 Pd2 Pd3 96.54(15) . . ?
C10 Pd2 Pd3 70.00(14) . . ?
C11 Pd2 Pd3 89.16(14) . . ?
C5 Pd2 Pd3 71.38(15) . . ?
C3 Pd2 Pd3 96.01(13) . . ?
C9 Pd2 Pd3 87.84(13) . . ?
Pd1 Pd2 Pd3 57.938(13) . . ?
C7 Pd3 C15 157.7(2) . . ?
C7 Pd3 C8 37.4(2) . . ?
C15 Pd3 C8 156.0(2) . . ?
C7 Pd3 C14 164.1(2) . . ?
C15 Pd3 C14 37.2(2) . . ?
C8 Pd3 C14 127.1(2) . . ?
C7 Pd3 C6 37.3(2) . . ?
C15 Pd3 C6 120.4(2) . . ?
C8 Pd3 C6 68.55(19) . . ?
C14 Pd3 C6 155.3(2) . . ?
C7 Pd3 C16 130.1(2) . . ?
C15 Pd3 C16 36.40(19) . . ?
C8 Pd3 C16 167.06(19) . . ?
C14 Pd3 C16 65.05(19) . . ?
C6 Pd3 C16 101.81(19) . . ?
C7 Pd3 Pd1 101.94(15) . . ?
C15 Pd3 Pd1 85.35(14) . . ?
C8 Pd3 Pd1 70.69(14) . . ?
C14 Pd3 Pd1 67.65(13) . . ?
C6 Pd3 Pd1 107.27(13) . . ?
C16 Pd3 Pd1 121.53(13) . . ?
C7 Pd3 Pd2 96.01(15) . . ?
C15 Pd3 Pd2 70.09(13) . . ?
C8 Pd3 Pd2 95.36(14) . . ?
C14 Pd3 Pd2 88.21(13) . . ?
C6 Pd3 Pd2 70.12(14) . . ?
C16 Pd3 Pd2 89.05(13) . . ?
Pd1 Pd3 Pd2 56.984(13) . . ?
F9 F6 B2 57.5(7) . . ?
F9 F7 B2 50.0(5) . . ?
F9 F7 F10 99.5(7) . . ?
B2 F7 F10 53.4(6) . . ?
F11 F8 F10 134.5(11) . . ?
F11 F8 B2 72.5(8) . . ?
F10 F8 B2 66.4(7) . . ?
F6 F9 B2 77.8(9) . . ?
F6 F9 F7 148.3(10) . . ?
B2 F9 F7 70.4(8) . . ?
F8 F10 B2 62.4(7) . . ?
F8 F10 F7 107.6(8) . . ?
B2 F10 F7 59.4(5) . . ?
F8 F11 B2 63.3(8) . . ?
N1 O1 Pd1 115.8(3) . . ?
O1 N1 O2 122.2(5) . . ?
O1 N1 C23 119.7(5) . . ?
O2 N1 C23 118.1(5) . . ?
C2 C1 C8 134.1(5) . . ?
C2 C1 Pd1 70.4(3) . . ?
C8 C1 Pd1 105.7(3) . . ?
C2 C1 H1 113.0 . . ?
C8 C1 H1 113.0 . . ?
Pd1 C1 H1 94.8 . . ?
C1 C2 C3 133.8(5) . . ?
C1 C2 Pd1 72.0(3) . . ?
C3 C2 Pd1 105.5(3) . . ?
C1 C2 H2 113.1 . . ?
C3 C2 H2 113.1 . . ?
Pd1 C2 H2 93.1 . . ?
C4 C3 C2 135.7(5) . . ?
C4 C3 Pd2 65.2(3) . . ?
C2 C3 Pd2 106.4(3) . . ?
C4 C3 H3 112.2 . . ?
C2 C3 H3 112.2 . . ?
Pd2 C3 H3 100.5 . . ?
C5 C4 C3 131.4(5) . . ?
C5 C4 Pd2 77.6(3) . . ?
C3 C4 Pd2 77.6(3) . . ?
C5 C4 H4 114.3 . . ?
C3 C4 H4 114.3 . . ?
Pd2 C4 H4 121.5 . . ?
C4 C5 C6 134.4(5) . . ?
C4 C5 Pd2 65.5(3) . . ?
C6 C5 Pd2 109.1(4) . . ?
C4 C5 H5 112.8 . . ?
C6 C5 H5 112.8 . . ?
Pd2 C5 H5 96.4 . . ?
C7 C6 C5 134.2(5) . . ?
C7 C6 Pd3 64.1(3) . . ?
C5 C6 Pd3 109.4(4) . . ?
C7 C6 H6 112.9 . . ?
C5 C6 H6 112.9 . . ?
Pd3 C6 H6 97.7 . . ?
C8 C7 C6 130.3(5) . . ?
C8 C7 Pd3 76.9(3) . . ?
C6 C7 Pd3 78.6(3) . . ?
C8 C7 H7 114.9 . . ?
C6 C7 H7 114.9 . . ?
Pd3 C7 H7 120.3 . . ?
C7 C8 C1 136.5(5) . . ?
C7 C8 Pd3 65.7(3) . . ?
C1 C8 Pd3 107.5(3) . . ?
C7 C8 H8 111.8 . . ?
C1 C8 H8 111.8 . . ?
Pd3 C8 H8 98.5 . . ?
C10 C9 C22 122.0(5) . . ?
C10 C9 Pd2 65.7(3) . . ?
C22 C9 Pd2 118.3(3) . . ?
C10 C9 H9 119.0 . . ?
C22 C9 H9 119.0 . . ?
Pd2 C9 H9 86.3 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 C15 119.3(5) . . ?
C11 C10 C15 118.5(5) . . ?
C9 C10 Pd2 78.7(3) . . ?
C11 C10 Pd2 74.5(3) . . ?
C15 C10 Pd2 109.7(3) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 Pd2 114.1(3) . . ?
C10 C11 Pd2 67.8(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Pd2 C11 H11 88.2 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 Pd1 71.7(3) . . ?
C11 C12 Pd1 99.6(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
Pd1 C12 H12 98.5 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 Pd1 99.4(3) . . ?
C12 C13 Pd1 71.6(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
Pd1 C13 H13 98.9 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 Pd3 115.5(4) . . ?
C15 C14 Pd3 67.3(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
Pd3 C14 H14 87.5 . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 C10 118.6(5) . . ?
C14 C15 C10 119.2(5) . . ?
C16 C15 Pd3 77.9(3) . . ?
C14 C15 Pd3 75.5(3) . . ?
C10 C15 Pd3 110.2(3) . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 Pd3 65.7(3) . . ?
C17 C16 Pd3 117.7(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
Pd3 C16 H16 86.9 . . ?
C18 C17 C22 119.1(5) . . ?
C18 C17 C16 121.1(5) . . ?
C22 C17 C16 119.8(5) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.6(5) . . ?
C21 C22 C9 121.6(5) . . ?
C17 C22 C9 118.9(5) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F4 B1 F1 112.2(5) . . ?
F4 B1 F3 107.9(5) . . ?
F1 B1 F3 109.2(5) . . ?
F4 B1 F2 111.7(5) . . ?
F1 B1 F2 109.7(5) . . ?
F3 B1 F2 105.9(5) . . ?
F9 B2 F8 121.6(7) . . ?
F9 B2 F5 120.5(7) . . ?
F8 B2 F5 117.8(6) . . ?
F9 B2 F10 120.7(11) . . ?
F8 B2 F10 51.2(7) . . ?
F5 B2 F10 98.4(7) . . ?
F9 B2 F6 44.7(8) . . ?
F8 B2 F6 112.3(6) . . ?
F5 B2 F6 108.3(6) . . ?
F10 B2 F6 153.3(8) . . ?
F9 B2 F11 114.7(10) . . ?
F8 B2 F11 44.2(8) . . ?
F5 B2 F11 104.6(7) . . ?
F10 B2 F11 93.5(11) . . ?
F6 B2 F11 79.2(8) . . ?
F9 B2 F7 59.5(9) . . ?
F8 B2 F7 105.3(5) . . ?
F5 B2 F7 107.9(5) . . ?
F10 B2 F7 67.2(7) . . ?
F6 B2 F7 104.2(6) . . ?
F11 B2 F7 144.1(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
B2 F6 F9 F7 0.7(17) . . . . ?
B2 F7 F9 F6 -0.7(18) . . . . ?
F10 F7 F9 F6 -22(2) . . . . ?
F10 F7 F9 B2 -21.7(7) . . . . ?
F11 F8 F10 B2 27.2(14) . . . . ?
F11 F8 F10 F7 67.0(15) . . . . ?
B2 F8 F10 F7 39.8(6) . . . . ?
F9 F7 F10 F8 -20.6(10) . . . . ?
B2 F7 F10 F8 -41.2(7) . . . . ?
F9 F7 F10 B2 20.7(7) . . . . ?
F10 F8 F11 B2 -26.1(13) . . . . ?
Pd1 O1 N1 O2 2.8(7) . . . . ?
Pd1 O1 N1 C23 -175.8(4) . . . . ?
C8 C1 C2 C3 -1.3(10) . . . . ?
Pd1 C1 C2 C3 -94.4(6) . . . . ?
C8 C1 C2 Pd1 93.1(6) . . . . ?
C1 C2 C3 C4 -6.8(11) . . . . ?
Pd1 C2 C3 C4 -86.4(7) . . . . ?
C1 C2 C3 Pd2 64.3(7) . . . . ?
Pd1 C2 C3 Pd2 -15.4(4) . . . . ?
C2 C3 C4 C5 27.6(10) . . . . ?
Pd2 C3 C4 C5 -60.8(5) . . . . ?
C2 C3 C4 Pd2 88.4(6) . . . . ?
C3 C4 C5 C6 -32.5(10) . . . . ?
Pd2 C4 C5 C6 -93.3(6) . . . . ?
C3 C4 C5 Pd2 60.8(5) . . . . ?
C4 C5 C6 C7 1.1(11) . . . . ?
Pd2 C5 C6 C7 -73.0(7) . . . . ?
C4 C5 C6 Pd3 73.4(7) . . . . ?
Pd2 C5 C6 Pd3 -0.7(4) . . . . ?
C5 C6 C7 C8 30.7(10) . . . . ?
Pd3 C6 C7 C8 -61.7(5) . . . . ?
C5 C6 C7 Pd3 92.4(6) . . . . ?
C6 C7 C8 C1 -27.9(10) . . . . ?
Pd3 C7 C8 C1 -90.3(6) . . . . ?
C6 C7 C8 Pd3 62.4(5) . . . . ?
C2 C1 C8 C7 9.1(11) . . . . ?
Pd1 C1 C8 C7 86.8(7) . . . . ?
C2 C1 C8 Pd3 -63.8(7) . . . . ?
Pd1 C1 C8 Pd3 13.9(4) . . . . ?
C22 C9 C10 C11 173.1(5) . . . . ?
Pd2 C9 C10 C11 63.7(4) . . . . ?
C22 C9 C10 C15 3.0(7) . . . . ?
Pd2 C9 C10 C15 -106.4(4) . . . . ?
C22 C9 C10 Pd2 109.4(4) . . . . ?
C9 C10 C11 C12 -171.6(5) . . . . ?
C15 C10 C11 C12 -1.4(7) . . . . ?
Pd2 C10 C11 C12 -105.7(4) . . . . ?
C9 C10 C11 Pd2 -65.9(4) . . . . ?
C15 C10 C11 Pd2 104.3(4) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
Pd2 C11 C12 C13 -76.4(5) . . . . ?
C10 C11 C12 Pd1 75.4(5) . . . . ?
Pd2 C11 C12 Pd1 -2.1(4) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
Pd1 C12 C13 C14 -90.1(5) . . . . ?
C11 C12 C13 Pd1 90.7(4) . . . . ?
C12 C13 C14 C15 -2.1(8) . . . . ?
Pd1 C13 C14 C15 -76.3(5) . . . . ?
C12 C13 C14 Pd3 75.5(6) . . . . ?
Pd1 C13 C14 Pd3 1.3(4) . . . . ?
C13 C14 C15 C16 172.6(5) . . . . ?
Pd3 C14 C15 C16 65.6(4) . . . . ?
C13 C14 C15 C10 1.7(7) . . . . ?
Pd3 C14 C15 C10 -105.3(4) . . . . ?
C13 C14 C15 Pd3 107.0(5) . . . . ?
C9 C10 C15 C16 -0.7(7) . . . . ?
C11 C10 C15 C16 -171.1(4) . . . . ?
Pd2 C10 C15 C16 -88.6(5) . . . . ?
C9 C10 C15 C14 170.4(5) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
Pd2 C10 C15 C14 82.6(5) . . . . ?
C9 C10 C15 Pd3 86.2(5) . . . . ?
C11 C10 C15 Pd3 -84.2(5) . . . . ?
Pd2 C10 C15 Pd3 -1.7(4) . . . . ?
C14 C15 C16 C17 -173.2(5) . . . . ?
C10 C15 C16 C17 -2.2(7) . . . . ?
Pd3 C15 C16 C17 -108.8(5) . . . . ?
C14 C15 C16 Pd3 -64.3(4) . . . . ?
C10 C15 C16 Pd3 106.6(4) . . . . ?
C15 C16 C17 C18 -176.5(5) . . . . ?
Pd3 C16 C17 C18 106.5(5) . . . . ?
C15 C16 C17 C22 3.0(7) . . . . ?
Pd3 C16 C17 C22 -74.0(6) . . . . ?
C22 C17 C18 C19 1.2(8) . . . . ?
C16 C17 C18 C19 -179.3(5) . . . . ?
C17 C18 C19 C20 -0.8(9) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 C17 0.1(8) . . . . ?
C20 C21 C22 C9 -179.4(5) . . . . ?
C18 C17 C22 C21 -0.8(7) . . . . ?
C16 C17 C22 C21 179.7(5) . . . . ?
C18 C17 C22 C9 178.7(5) . . . . ?
C16 C17 C22 C9 -0.8(7) . . . . ?
C10 C9 C22 C21 177.3(5) . . . . ?
Pd2 C9 C22 C21 -105.1(5) . . . . ?
C10 C9 C22 C17 -2.2(7) . . . . ?
Pd2 C9 C22 C17 75.4(6) . . . . ?
F6 F9 B2 F8 -90.6(11) . . . . ?
F7 F9 B2 F8 89.8(9) . . . . ?
F6 F9 B2 F5 85.7(10) . . . . ?
F7 F9 B2 F5 -93.9(8) . . . . ?
F6 F9 B2 F10 -151.2(11) . . . . ?
F7 F9 B2 F10 29.2(11) . . . . ?
F7 F9 B2 F6 -179.6(10) . . . . ?
F6 F9 B2 F11 -40.6(13) . . . . ?
F7 F9 B2 F11 139.8(11) . . . . ?
F6 F9 B2 F7 179.6(10) . . . . ?
F11 F8 B2 F9 94.1(13) . . . . ?
F10 F8 B2 F9 -105.9(13) . . . . ?
F11 F8 B2 F5 -82.3(9) . . . . ?
F10 F8 B2 F5 77.7(8) . . . . ?
F11 F8 B2 F10 -160.0(10) . . . . ?
F11 F8 B2 F6 44.6(9) . . . . ?
F10 F8 B2 F6 -155.4(9) . . . . ?
F10 F8 B2 F11 160.0(10) . . . . ?
F11 F8 B2 F7 157.4(9) . . . . ?
F10 F8 B2 F7 -42.6(7) . . . . ?
F8 F10 B2 F9 107.8(10) . . . . ?
F7 F10 B2 F9 -27.1(10) . . . . ?
F7 F10 B2 F8 -134.9(7) . . . . ?
F8 F10 B2 F5 -119.1(7) . . . . ?
F7 F10 B2 F5 106.0(5) . . . . ?
F8 F10 B2 F6 59(2) . . . . ?
F7 F10 B2 F6 -76(2) . . . . ?
F8 F10 B2 F11 -13.8(7) . . . . ?
F7 F10 B2 F11 -148.7(7) . . . . ?
F8 F10 B2 F7 134.9(7) . . . . ?
F9 F6 B2 F8 113.1(10) . . . . ?
F9 F6 B2 F5 -115.1(9) . . . . ?
F9 F6 B2 F10 67(2) . . . . ?
F9 F6 B2 F11 143.0(11) . . . . ?
F9 F6 B2 F7 -0.4(9) . . . . ?
F8 F11 B2 F9 -110.8(11) . . . . ?
F8 F11 B2 F5 115.1(8) . . . . ?
F8 F11 B2 F10 15.5(8) . . . . ?
F8 F11 B2 F6 -138.6(9) . . . . ?
F8 F11 B2 F7 -39.2(15) . . . . ?
F10 F7 B2 F9 153.0(9) . . . . ?
F9 F7 B2 F8 -118.1(8) . . . . ?
F10 F7 B2 F8 34.9(7) . . . . ?
F9 F7 B2 F5 115.3(7) . . . . ?
F10 F7 B2 F5 -91.7(8) . . . . ?
F9 F7 B2 F10 -153.0(9) . . . . ?
F9 F7 B2 F6 0.3(7) . . . . ?
F10 F7 B2 F6 153.3(9) . . . . ?
F9 F7 B2 F11 -90.9(15) . . . . ?
F10 F7 B2 F11 62.1(14) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_R214Anthracene-COTPd4PPh3BF4
_database_code_depnum_ccdc_archive 'CCDC 1834228'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H46 B2 F8 N O P Pd4'
_chemical_formula_moiety         'C46 H46 B2 F8 N O P Pd4'
_chemical_formula_weight         1259.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.662(2)
_cell_length_b                   30.042(4)
_cell_length_c                   9.1348(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.782(3)
_cell_angle_gamma                90.0000
_cell_volume                     4297.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6181
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      26.75
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472.00
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22901
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8090
_reflns_number_gt                3694
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2454
_refine_ls_wR_factor_gt          0.1969
_refine_ls_number_restraints     94
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8090
_refine_ls_number_parameters     569
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.13
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24406(7) 0.42029(4) 0.96864(12) 0.0419(3) Uani 1 1 d . . . . .
Pd2 Pd 0.34719(7) 0.44778(5) 0.74282(12) 0.0433(4) Uani 1 1 d . . . . .
Pd3 Pd 0.31927(8) 0.53092(5) 0.63394(14) 0.0546(4) Uani 1 1 d . . . . .
Pd4 Pd 0.24299(7) 0.51058(4) 0.89887(13) 0.0426(3) Uani 1 1 d . . . . .
P1 P 0.1861(3) 0.36390(15) 1.1141(4) 0.0444(10) Uani 1 1 d . . . . .
F1 F 0.5170(7) 0.3033(4) 0.6738(12) 0.078(3) Uani 1 1 d . . . . .
F2 F 0.5002(8) 0.3259(5) 0.9111(12) 0.091(4) Uani 1 1 d . . . . .
F3 F 0.4022(9) 0.3417(6) 0.7453(16) 0.120(6) Uani 1 1 d . . . . .
F4 F 0.5343(9) 0.3747(4) 0.7461(14) 0.094(4) Uani 1 1 d . . . . .
F5 F 0.1992(7) 0.5858(4) 1.0935(13) 0.080(3) Uani 1 1 d . . . . .
F6 F 0.0647(7) 0.5670(4) 1.0387(13) 0.080(3) Uani 1 1 d . . . . .
F7 F 0.1318(9) 0.5358(4) 1.2319(13) 0.088(4) Uani 1 1 d . . . . .
F8 F 0.0911(8) 0.6081(3) 1.2389(12) 0.076(3) Uani 1 1 d . . . . .
O1 O 0.2487(13) 0.6977(7) 0.668(3) 0.159(8) Uani 1 1 d . U . . .
N1 N 0.3201(13) 0.5775(7) 0.451(2) 0.097(7) Uani 1 1 d . U . . .
C1 C 0.1250(9) 0.4345(6) 0.8387(17) 0.045(4) Uani 1 1 d . . . . .
H1 H 0.086538 0.420805 0.904577 0.054 Uiso 1 1 calc R U . . .
C2 C 0.1767(10) 0.4033(5) 0.7607(16) 0.042(4) Uani 1 1 d . . . . .
H2 H 0.165031 0.373101 0.784448 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2417(12) 0.4083(6) 0.6552(17) 0.059(5) Uani 1 1 d . . . . .
H3 H 0.280782 0.384105 0.656636 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2626(10) 0.4406(7) 0.5479(15) 0.053(5) Uani 1 1 d . . . . .
H4 H 0.303490 0.430689 0.479396 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2339(11) 0.4852(6) 0.5233(17) 0.054(5) Uani 1 1 d . . . . .
H5 H 0.253986 0.496536 0.433054 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1831(11) 0.5172(6) 0.5981(18) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.176854 0.544767 0.548035 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1396(10) 0.5152(7) 0.7356(18) 0.055(5) Uani 1 1 d . . . . .
H7 H 0.119262 0.543414 0.766208 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1199(9) 0.4804(6) 0.8374(18) 0.049(4) Uani 1 1 d . . . . .
H8 H 0.097713 0.491843 0.926156 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4639(9) 0.4931(6) 0.7768(15) 0.040(4) Uani 1 1 d . . . . .
H9 H 0.495796 0.471674 0.724162 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4217(10) 0.4804(6) 0.9033(17) 0.044(4) Uani 1 1 d . . . . .
C11 C 0.4270(9) 0.4352(6) 0.9552(16) 0.048(4) Uani 1 1 d . . . . .
H11 H 0.464541 0.414914 0.909247 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3779(10) 0.4210(6) 1.0714(18) 0.053(4) Uani 1 1 d . . . . .
H12 H 0.380582 0.390771 1.101193 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3231(10) 0.4512(6) 1.1473(17) 0.045(4) Uani 1 1 d . . . . .
H13 H 0.287379 0.440976 1.223442 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3237(9) 0.4956(6) 1.1067(15) 0.042(4) Uani 1 1 d . . . . .
H14 H 0.291673 0.516139 1.162884 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3702(10) 0.5120(6) 0.9843(14) 0.043(4) Uani 1 1 d . . . . .
C16 C 0.3625(9) 0.5562(6) 0.9305(16) 0.044(4) Uani 1 1 d . . . . .
H16 H 0.327020 0.577185 0.978160 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4104(11) 0.5689(6) 0.8003(18) 0.054(5) Uani 1 1 d . . . . .
C18 C 0.4124(11) 0.6156(6) 0.760(2) 0.066(6) Uani 1 1 d . . . . .
H18 H 0.377572 0.636796 0.808270 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4655(13) 0.6282(7) 0.651(2) 0.065(5) Uani 1 1 d . . . . .
H19 H 0.468524 0.658750 0.624540 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5172(12) 0.5964(8) 0.575(2) 0.071(6) Uani 1 1 d . . . . .
H20 H 0.554165 0.606247 0.500319 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5140(11) 0.5532(7) 0.6084(18) 0.056(5) Uani 1 1 d . . . . .
H21 H 0.547278 0.532613 0.554540 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4602(9) 0.5369(6) 0.7261(17) 0.045(4) Uani 1 1 d . . . . .
C23 C 0.1128(10) 0.3842(5) 1.2528(17) 0.043(4) Uani 1 1 d . . . . .
C24 C 0.1039(10) 0.4301(6) 1.2687(16) 0.045(4) Uani 1 1 d . . . . .
H24 H 0.132052 0.449373 1.202575 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0556(10) 0.4480(6) 1.3772(17) 0.044(4) Uani 1 1 d . . . . .
H25 H 0.048598 0.479316 1.384863 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0163(10) 0.4192(7) 1.4773(19) 0.058(5) Uani 1 1 d . . . . .
H26 H -0.016910 0.431082 1.554335 0.070 Uiso 1 1 calc R U . . .
C27 C 0.0259(11) 0.3735(7) 1.4638(18) 0.056(5) Uani 1 1 d . . . . .
H27 H -0.000423 0.354111 1.531655 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0736(10) 0.3565(6) 1.352(2) 0.055(4) Uani 1 1 d . . . . .
H28 H 0.079671 0.325139 1.342503 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2648(10) 0.3309(6) 1.2097(18) 0.050(4) Uani 1 1 d . . . . .
C30 C 0.2679(10) 0.3242(6) 1.3606(17) 0.047(4) Uani 1 1 d . . . . .
H30 H 0.225495 0.337744 1.419199 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3307(11) 0.2984(6) 1.4288(19) 0.053(4) Uani 1 1 d . . . . .
H31 H 0.329940 0.293885 1.531762 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3920(11) 0.2800(6) 1.3483(17) 0.050(4) Uani 1 1 d . . . . .
H32 H 0.433232 0.261451 1.395204 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3974(10) 0.2870(5) 1.1982(17) 0.046(4) Uani 1 1 d . . . . .
H33 H 0.443163 0.274610 1.144483 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3348(9) 0.3124(5) 1.1275(16) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.338045 0.317575 1.025170 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1224(10) 0.3253(6) 1.0057(17) 0.047(3) Uani 1 1 d . U . . .
C36 C 0.0355(11) 0.3308(6) 0.994(2) 0.059(4) Uani 1 1 d . U . . .
H36 H 0.008038 0.352669 1.051681 0.071 Uiso 1 1 calc R U . . .
C37 C -0.0135(14) 0.3043(7) 0.895(2) 0.077(5) Uani 1 1 d . U . . .
H37 H -0.073950 0.306703 0.890651 0.093 Uiso 1 1 calc R U . . .
C38 C 0.0288(15) 0.2751(7) 0.807(3) 0.081(6) Uani 1 1 d . U . . .
H38 H -0.002752 0.258760 0.735585 0.098 Uiso 1 1 calc R U . . .
C39 C 0.1144(14) 0.2687(6) 0.818(2) 0.069(5) Uani 1 1 d . U . . .
H39 H 0.140935 0.246939 0.758933 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1642(12) 0.2938(6) 0.9167(18) 0.058(4) Uani 1 1 d . U . . .
H40 H 0.224243 0.289743 0.923373 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3031(18) 0.6081(9) 0.402(3) 0.103(8) Uani 1 1 d . U . . .
C42 C 0.287(2) 0.6509(8) 0.321(3) 0.122(11) Uani 1 1 d . U . . .
H42A H 0.226326 0.652461 0.291667 0.147 Uiso 1 1 calc R U . . .
H42B H 0.322219 0.651828 0.233412 0.147 Uiso 1 1 calc R U . . .
H42C H 0.300865 0.676200 0.384330 0.147 Uiso 1 1 calc R U . . .
C43 C 0.172(2) 0.6826(14) 0.708(6) 0.198(13) Uani 1 1 d . U . . .
H43A H 0.132760 0.683245 0.621889 0.238 Uiso 1 1 calc R U . . .
H43B H 0.148167 0.703283 0.782054 0.238 Uiso 1 1 calc R U . . .
C44 C 0.1717(19) 0.6389(13) 0.768(5) 0.185(16) Uani 1 1 d . U . . .
H44A H 0.113466 0.630520 0.794087 0.222 Uiso 1 1 calc R U . . .
H44B H 0.193228 0.617901 0.694612 0.222 Uiso 1 1 calc R U . . .
H44C H 0.208664 0.637977 0.855075 0.222 Uiso 1 1 calc R U . . .
C45 C 0.254(2) 0.7425(12) 0.604(5) 0.180(12) Uani 1 1 d . U . . .
H45A H 0.214316 0.744511 0.518751 0.216 Uiso 1 1 calc R U . . .
H45B H 0.236325 0.764743 0.676966 0.216 Uiso 1 1 calc R U . . .
C46 C 0.339(2) 0.7526(13) 0.557(5) 0.192(16) Uani 1 1 d . U . . .
H46A H 0.340273 0.782611 0.514559 0.231 Uiso 1 1 calc R U . . .
H46B H 0.378604 0.751179 0.640705 0.231 Uiso 1 1 calc R U . . .
H46C H 0.356604 0.730956 0.482563 0.231 Uiso 1 1 calc R U . . .
B1 B 0.490(2) 0.3352(8) 0.773(2) 0.079(8) Uani 1 1 d . . . . .
B2 B 0.1211(13) 0.5745(8) 1.158(2) 0.056(5) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 2.220(14) . ?
Pd1 C13 2.237(16) . ?
Pd1 C1 2.238(14) . ?
Pd1 C12 2.285(15) . ?
Pd1 P1 2.343(4) . ?
Pd1 Pd2 2.7636(17) . ?
Pd1 Pd4 2.7866(19) . ?
Pd2 C10 2.103(16) . ?
Pd2 C3 2.178(17) . ?
Pd2 C4 2.215(13) . ?
Pd2 C9 2.298(14) . ?
Pd2 C11 2.324(12) . ?
Pd2 Pd3 2.721(2) . ?
Pd2 Pd4 2.8842(18) . ?
Pd3 C5 2.159(16) . ?
Pd3 N1 2.184(18) . ?
Pd3 C6 2.193(16) . ?
Pd3 C22 2.358(14) . ?
Pd3 C17 2.364(17) . ?
Pd3 Pd4 2.7814(18) . ?
Pd4 C15 2.130(15) . ?
Pd4 C7 2.190(14) . ?
Pd4 C8 2.197(15) . ?
Pd4 C14 2.311(13) . ?
Pd4 C16 2.336(14) . ?
P1 C29 1.800(17) . ?
P1 C35 1.815(17) . ?
P1 C23 1.826(16) . ?
F1 B1 1.39(3) . ?
F2 B1 1.30(2) . ?
F3 B1 1.40(3) . ?
F4 B1 1.40(3) . ?
F5 B2 1.40(2) . ?
F6 B2 1.41(2) . ?
F7 B2 1.36(2) . ?
F8 B2 1.34(2) . ?
O1 C43 1.35(4) . ?
O1 C45 1.47(4) . ?
N1 C41 1.05(3) . ?
C1 C8 1.38(2) . ?
C1 C2 1.43(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.42(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.42(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.44(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.43(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 C22 1.40(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.44(2) . ?
C10 C15 1.45(2) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.43(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.43(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(2) . ?
C16 C17 1.47(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.42(2) . ?
C17 C18 1.45(2) . ?
C18 C19 1.36(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.44(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.33(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.46(2) . ?
C21 H21 0.9500 . ?
C23 C28 1.38(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.39(2) . ?
C29 C34 1.45(2) . ?
C30 C31 1.39(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.34(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 C40 1.41(2) . ?
C36 C37 1.42(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.36(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.40(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.51(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.42(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.44(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C13 166.4(6) . . ?
C2 Pd1 C1 37.5(6) . . ?
C13 Pd1 C1 139.2(6) . . ?
C2 Pd1 C12 140.9(6) . . ?
C13 Pd1 C12 36.9(6) . . ?
C1 Pd1 C12 165.7(6) . . ?
C2 Pd1 P1 97.8(4) . . ?
C13 Pd1 P1 95.8(4) . . ?
C1 Pd1 P1 96.4(5) . . ?
C12 Pd1 P1 97.7(5) . . ?
C2 Pd1 Pd2 72.9(4) . . ?
C13 Pd1 Pd2 95.6(4) . . ?
C1 Pd1 Pd2 92.2(4) . . ?
C12 Pd1 Pd2 76.2(4) . . ?
P1 Pd1 Pd2 150.94(12) . . ?
C2 Pd1 Pd4 91.6(4) . . ?
C13 Pd1 Pd4 76.4(4) . . ?
C1 Pd1 Pd4 72.0(5) . . ?
C12 Pd1 Pd4 95.0(5) . . ?
P1 Pd1 Pd4 146.33(12) . . ?
Pd2 Pd1 Pd4 62.62(5) . . ?
C10 Pd2 C3 157.1(6) . . ?
C10 Pd2 C4 157.7(7) . . ?
C3 Pd2 C4 37.7(6) . . ?
C10 Pd2 C9 36.6(5) . . ?
C3 Pd2 C9 166.2(6) . . ?
C4 Pd2 C9 129.2(6) . . ?
C10 Pd2 C11 37.5(6) . . ?
C3 Pd2 C11 128.0(6) . . ?
C4 Pd2 C11 164.6(7) . . ?
C9 Pd2 C11 64.3(6) . . ?
C10 Pd2 Pd3 84.9(4) . . ?
C3 Pd2 Pd3 104.4(5) . . ?
C4 Pd2 Pd3 72.8(5) . . ?
C9 Pd2 Pd3 68.2(4) . . ?
C11 Pd2 Pd3 122.4(5) . . ?
C10 Pd2 Pd1 86.8(4) . . ?
C3 Pd2 Pd1 70.3(5) . . ?
C4 Pd2 Pd1 102.8(4) . . ?
C9 Pd2 Pd1 123.3(4) . . ?
C11 Pd2 Pd1 69.0(4) . . ?
Pd3 Pd2 Pd1 117.03(6) . . ?
C10 Pd2 Pd4 70.3(4) . . ?
C3 Pd2 Pd4 96.1(5) . . ?
C4 Pd2 Pd4 97.1(4) . . ?
C9 Pd2 Pd4 90.0(4) . . ?
C11 Pd2 Pd4 89.7(4) . . ?
Pd3 Pd2 Pd4 59.41(5) . . ?
Pd1 Pd2 Pd4 59.08(4) . . ?
C5 Pd3 N1 93.4(7) . . ?
C5 Pd3 C6 38.3(6) . . ?
N1 Pd3 C6 91.3(7) . . ?
C5 Pd3 C22 141.9(7) . . ?
N1 Pd3 C22 102.1(6) . . ?
C6 Pd3 C22 166.3(6) . . ?
C5 Pd3 C17 166.6(7) . . ?
N1 Pd3 C17 100.0(6) . . ?
C6 Pd3 C17 139.8(6) . . ?
C22 Pd3 C17 34.9(6) . . ?
C5 Pd3 Pd2 71.5(5) . . ?
N1 Pd3 Pd2 150.0(7) . . ?
C6 Pd3 Pd2 91.9(5) . . ?
C22 Pd3 Pd2 78.2(4) . . ?
C17 Pd3 Pd2 96.6(4) . . ?
C5 Pd3 Pd4 89.8(5) . . ?
N1 Pd3 Pd4 144.7(7) . . ?
C6 Pd3 Pd4 70.1(5) . . ?
C22 Pd3 Pd4 96.7(4) . . ?
C17 Pd3 Pd4 79.0(4) . . ?
Pd2 Pd3 Pd4 63.21(5) . . ?
C15 Pd4 C7 158.0(6) . . ?
C15 Pd4 C8 156.3(7) . . ?
C7 Pd4 C8 38.2(6) . . ?
C15 Pd4 C14 37.3(5) . . ?
C7 Pd4 C14 164.3(6) . . ?
C8 Pd4 C14 126.7(6) . . ?
C15 Pd4 C16 36.7(6) . . ?
C7 Pd4 C16 129.1(6) . . ?
C8 Pd4 C16 166.7(6) . . ?
C14 Pd4 C16 65.4(5) . . ?
C15 Pd4 Pd3 84.5(4) . . ?
C7 Pd4 Pd3 73.5(5) . . ?
C8 Pd4 Pd3 104.7(4) . . ?
C14 Pd4 Pd3 121.4(4) . . ?
C16 Pd4 Pd3 68.0(4) . . ?
C15 Pd4 Pd1 86.2(5) . . ?
C7 Pd4 Pd1 102.6(5) . . ?
C8 Pd4 Pd1 70.1(5) . . ?
C14 Pd4 Pd1 67.7(4) . . ?
C16 Pd4 Pd1 122.7(4) . . ?
Pd3 Pd4 Pd1 114.30(6) . . ?
C15 Pd4 Pd2 70.2(4) . . ?
C7 Pd4 Pd2 97.0(5) . . ?
C8 Pd4 Pd2 96.0(5) . . ?
C14 Pd4 Pd2 88.4(4) . . ?
C16 Pd4 Pd2 89.3(4) . . ?
Pd3 Pd4 Pd2 57.38(5) . . ?
Pd1 Pd4 Pd2 58.30(4) . . ?
C29 P1 C35 106.3(8) . . ?
C29 P1 C23 106.3(8) . . ?
C35 P1 C23 104.2(7) . . ?
C29 P1 Pd1 113.9(6) . . ?
C35 P1 Pd1 111.6(5) . . ?
C23 P1 Pd1 113.8(6) . . ?
C43 O1 C45 118(3) . . ?
C41 N1 Pd3 151(3) . . ?
C8 C1 C2 132.9(15) . . ?
C8 C1 Pd1 104.0(10) . . ?
C2 C1 Pd1 70.6(8) . . ?
C8 C1 H1 113.5 . . ?
C2 C1 H1 113.5 . . ?
Pd1 C1 H1 96.5 . . ?
C3 C2 C1 133.1(16) . . ?
C3 C2 Pd1 102.7(10) . . ?
C1 C2 Pd1 71.9(9) . . ?
C3 C2 H2 113.5 . . ?
C1 C2 H2 113.5 . . ?
Pd1 C2 H2 96.6 . . ?
C2 C3 C4 135.6(17) . . ?
C2 C3 Pd2 110.9(10) . . ?
C4 C3 Pd2 72.6(9) . . ?
C2 C3 H3 112.2 . . ?
C4 C3 H3 112.2 . . ?
Pd2 C3 H3 85.7 . . ?
C3 C4 C5 132.4(16) . . ?
C3 C4 Pd2 69.7(8) . . ?
C5 C4 Pd2 102.6(11) . . ?
C3 C4 H4 113.8 . . ?
C5 C4 H4 113.8 . . ?
Pd2 C4 H4 99.1 . . ?
C6 C5 C4 137.0(16) . . ?
C6 C5 Pd3 72.1(9) . . ?
C4 C5 Pd3 109.3(11) . . ?
C6 C5 H5 111.5 . . ?
C4 C5 H5 111.5 . . ?
Pd3 C5 H5 88.1 . . ?
C5 C6 C7 131.5(18) . . ?
C5 C6 Pd3 69.6(10) . . ?
C7 C6 Pd3 110.4(10) . . ?
C5 C6 H6 114.3 . . ?
C7 C6 H6 114.3 . . ?
Pd3 C6 H6 90.1 . . ?
C8 C7 C6 134.9(19) . . ?
C8 C7 Pd4 71.2(8) . . ?
C6 C7 Pd4 104.1(10) . . ?
C8 C7 H7 112.5 . . ?
C6 C7 H7 112.5 . . ?
Pd4 C7 H7 96.0 . . ?
C1 C8 C7 136.0(16) . . ?
C1 C8 Pd4 111.0(10) . . ?
C7 C8 Pd4 70.7(8) . . ?
C1 C8 H8 112.0 . . ?
C7 C8 H8 112.0 . . ?
Pd4 C8 H8 87.9 . . ?
C10 C9 C22 121.0(16) . . ?
C10 C9 Pd2 64.1(8) . . ?
C22 C9 Pd2 119.0(9) . . ?
C10 C9 H9 119.5 . . ?
C22 C9 H9 119.5 . . ?
Pd2 C9 H9 87.2 . . ?
C9 C10 C11 120.4(15) . . ?
C9 C10 C15 121.0(15) . . ?
C11 C10 C15 118.6(14) . . ?
C9 C10 Pd2 79.3(9) . . ?
C11 C10 Pd2 79.6(9) . . ?
C15 C10 Pd2 110.7(11) . . ?
C12 C11 C10 120.8(16) . . ?
C12 C11 Pd2 113.1(10) . . ?
C10 C11 Pd2 62.9(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
Pd2 C11 H11 93.7 . . ?
C11 C12 C13 121.2(17) . . ?
C11 C12 Pd1 101.8(10) . . ?
C13 C12 Pd1 69.7(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
Pd1 C12 H12 98.4 . . ?
C14 C13 C12 118.3(14) . . ?
C14 C13 Pd1 102.1(10) . . ?
C12 C13 Pd1 73.4(9) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
Pd1 C13 H13 94.3 . . ?
C13 C14 C15 123.1(15) . . ?
C13 C14 Pd4 113.7(11) . . ?
C15 C14 Pd4 64.5(8) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
Pd4 C14 H14 91.7 . . ?
C16 C15 C14 123.5(14) . . ?
C16 C15 C10 118.6(14) . . ?
C14 C15 C10 117.6(15) . . ?
C16 C15 Pd4 79.5(8) . . ?
C14 C15 Pd4 78.2(9) . . ?
C10 C15 Pd4 108.8(10) . . ?
C15 C16 C17 118.9(16) . . ?
C15 C16 Pd4 63.8(8) . . ?
C17 C16 Pd4 118.1(10) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
Pd4 C16 H16 88.4 . . ?
C22 C17 C18 121.4(17) . . ?
C22 C17 C16 120.2(16) . . ?
C18 C17 C16 118.1(17) . . ?
C22 C17 Pd3 72.3(9) . . ?
C18 C17 Pd3 108.6(11) . . ?
C16 C17 Pd3 94.9(10) . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 121.0(19) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.1(19) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C9 C22 C17 120.1(15) . . ?
C9 C22 C21 122.5(17) . . ?
C17 C22 C21 117.0(17) . . ?
C9 C22 Pd3 94.6(9) . . ?
C17 C22 Pd3 72.8(9) . . ?
C21 C22 Pd3 108.0(10) . . ?
C28 C23 C24 118.8(15) . . ?
C28 C23 P1 122.9(12) . . ?
C24 C23 P1 117.9(12) . . ?
C25 C24 C23 121.5(16) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 118.8(17) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.1(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 119.8(16) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 120.9(17) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 116.2(14) . . ?
C30 C29 P1 125.0(14) . . ?
C34 C29 P1 118.6(12) . . ?
C31 C30 C29 122.5(16) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C32 C31 C30 119.5(16) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 122.2(16) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 119.2(15) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 120.2(14) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C40 120.1(17) . . ?
C36 C35 P1 120.1(14) . . ?
C40 C35 P1 119.1(13) . . ?
C35 C36 C37 120.6(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118(2) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C39 C38 C37 122(2) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 121(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 118.1(18) . . ?
C39 C40 H40 121.0 . . ?
C35 C40 H40 121.0 . . ?
N1 C41 C42 173(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 115(3) . . ?
O1 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
O1 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 O1 112(3) . . ?
C46 C45 H45A 109.2 . . ?
O1 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
O1 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F2 B1 F1 117(2) . . ?
F2 B1 F3 109(2) . . ?
F1 B1 F3 107(2) . . ?
F2 B1 F4 107(2) . . ?
F1 B1 F4 108(2) . . ?
F3 B1 F4 110(2) . . ?
F8 B2 F7 114.3(16) . . ?
F8 B2 F5 111.3(17) . . ?
F7 B2 F5 108.2(16) . . ?
F8 B2 F6 109.1(17) . . ?
F7 B2 F6 108.5(17) . . ?
F5 B2 F6 104.9(15) . . ?

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
C8 C1 C2 C3 1(3) . . . . ?
Pd1 C1 C2 C3 -90.6(17) . . . . ?
C8 C1 C2 Pd1 91.3(18) . . . . ?
C1 C2 C3 C4 -27(3) . . . . ?
Pd1 C2 C3 C4 -103.9(18) . . . . ?
C1 C2 C3 Pd2 59(2) . . . . ?
Pd1 C2 C3 Pd2 -17.9(13) . . . . ?
C2 C3 C4 C5 13(3) . . . . ?
Pd2 C3 C4 C5 -88.8(17) . . . . ?
C2 C3 C4 Pd2 102.3(19) . . . . ?
C3 C4 C5 C6 9(3) . . . . ?
Pd2 C4 C5 C6 -65(2) . . . . ?
C3 C4 C5 Pd3 93.0(18) . . . . ?
Pd2 C4 C5 Pd3 19.0(12) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
Pd3 C5 C6 C7 -99.6(18) . . . . ?
C4 C5 C6 Pd3 99(2) . . . . ?
C5 C6 C7 C8 -11(3) . . . . ?
Pd3 C6 C7 C8 -91.0(18) . . . . ?
C5 C6 C7 Pd4 67(2) . . . . ?
Pd3 C6 C7 Pd4 -13.7(15) . . . . ?
C2 C1 C8 C7 24(3) . . . . ?
Pd1 C1 C8 C7 100.5(18) . . . . ?
C2 C1 C8 Pd4 -59(2) . . . . ?
Pd1 C1 C8 Pd4 16.9(12) . . . . ?
C6 C7 C8 C1 -9(3) . . . . ?
Pd4 C7 C8 C1 -100.6(18) . . . . ?
C6 C7 C8 Pd4 91.3(17) . . . . ?
C22 C9 C10 C11 -179.3(12) . . . . ?
Pd2 C9 C10 C11 71.1(12) . . . . ?
C22 C9 C10 C15 2(2) . . . . ?
Pd2 C9 C10 C15 -107.8(15) . . . . ?
C22 C9 C10 Pd2 109.7(12) . . . . ?
C9 C10 C11 C12 -172.9(13) . . . . ?
C15 C10 C11 C12 6(2) . . . . ?
Pd2 C10 C11 C12 -101.9(12) . . . . ?
C9 C10 C11 Pd2 -71.0(12) . . . . ?
C15 C10 C11 Pd2 108.0(14) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
Pd2 C11 C12 C13 -73.8(17) . . . . ?
C10 C11 C12 Pd1 70.6(14) . . . . ?
Pd2 C11 C12 Pd1 -0.5(14) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
Pd1 C12 C13 C14 -95.1(13) . . . . ?
C11 C12 C13 Pd1 91.7(13) . . . . ?
C12 C13 C14 C15 6(2) . . . . ?
Pd1 C13 C14 C15 -71.5(15) . . . . ?
C12 C13 C14 Pd4 80.0(15) . . . . ?
Pd1 C13 C14 Pd4 2.5(11) . . . . ?
C13 C14 C15 C16 171.6(14) . . . . ?
Pd4 C14 C15 C16 68.9(13) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
Pd4 C14 C15 C10 -105.2(14) . . . . ?
C13 C14 C15 Pd4 102.7(14) . . . . ?
C9 C10 C15 C16 1(2) . . . . ?
C11 C10 C15 C16 -177.9(12) . . . . ?
Pd2 C10 C15 C16 -88.7(15) . . . . ?
C9 C10 C15 C14 175.4(13) . . . . ?
C11 C10 C15 C14 -4(2) . . . . ?
Pd2 C10 C15 C14 85.6(14) . . . . ?
C9 C10 C15 Pd4 89.2(15) . . . . ?
C11 C10 C15 Pd4 -89.8(14) . . . . ?
Pd2 C10 C15 Pd4 -0.6(13) . . . . ?
C14 C15 C16 C17 -177.3(13) . . . . ?
C10 C15 C16 C17 -3(2) . . . . ?
Pd4 C15 C16 C17 -109.1(12) . . . . ?
C14 C15 C16 Pd4 -68.2(13) . . . . ?
C10 C15 C16 Pd4 105.8(14) . . . . ?
C15 C16 C17 C22 3(2) . . . . ?
Pd4 C16 C17 C22 -71.0(17) . . . . ?
C15 C16 C17 C18 -170.7(14) . . . . ?
Pd4 C16 C17 C18 115.5(15) . . . . ?
C15 C16 C17 Pd3 75.2(13) . . . . ?
Pd4 C16 C17 Pd3 1.4(13) . . . . ?
C22 C17 C18 C19 -2(2) . . . . ?
C16 C17 C18 C19 171.6(15) . . . . ?
Pd3 C17 C18 C19 -82.0(16) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C10 C9 C22 C17 -2(2) . . . . ?
Pd2 C9 C22 C17 73.2(17) . . . . ?
C10 C9 C22 C21 170.1(14) . . . . ?
Pd2 C9 C22 C21 -114.4(13) . . . . ?
C10 C9 C22 Pd3 -75.1(13) . . . . ?
Pd2 C9 C22 Pd3 0.4(12) . . . . ?
C18 C17 C22 C9 173.3(14) . . . . ?
C16 C17 C22 C9 0(2) . . . . ?
Pd3 C17 C22 C9 -85.3(12) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
C16 C17 C22 C21 -172.8(13) . . . . ?
Pd3 C17 C22 C21 101.9(12) . . . . ?
C18 C17 C22 Pd3 -101.4(15) . . . . ?
C16 C17 C22 Pd3 85.3(13) . . . . ?
C20 C21 C22 C9 -171.1(15) . . . . ?
C20 C21 C22 C17 2(2) . . . . ?
C20 C21 C22 Pd3 80.9(17) . . . . ?
C29 P1 C23 C28 -52.1(16) . . . . ?
C35 P1 C23 C28 59.9(16) . . . . ?
Pd1 P1 C23 C28 -178.3(13) . . . . ?
C29 P1 C23 C24 120.7(13) . . . . ?
C35 P1 C23 C24 -127.3(13) . . . . ?
Pd1 P1 C23 C24 -5.5(14) . . . . ?
C28 C23 C24 C25 -2(2) . . . . ?
P1 C23 C24 C25 -174.9(12) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C26 C27 C28 C23 0(3) . . . . ?
C24 C23 C28 C27 1(3) . . . . ?
P1 C23 C28 C27 173.3(13) . . . . ?
C35 P1 C29 C30 -112.3(15) . . . . ?
C23 P1 C29 C30 -1.7(17) . . . . ?
Pd1 P1 C29 C30 124.5(14) . . . . ?
C35 P1 C29 C34 72.9(14) . . . . ?
C23 P1 C29 C34 -176.5(12) . . . . ?
Pd1 P1 C29 C34 -50.3(14) . . . . ?
C34 C29 C30 C31 -5(2) . . . . ?
P1 C29 C30 C31 -179.7(13) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C30 C29 C34 C33 4(2) . . . . ?
P1 C29 C34 C33 179.4(12) . . . . ?
C29 P1 C35 C36 140.1(14) . . . . ?
C23 P1 C35 C36 28.1(16) . . . . ?
Pd1 P1 C35 C36 -95.2(14) . . . . ?
C29 P1 C35 C40 -49.4(15) . . . . ?
C23 P1 C35 C40 -161.5(13) . . . . ?
Pd1 P1 C35 C40 75.3(14) . . . . ?
C40 C35 C36 C37 2(3) . . . . ?
P1 C35 C36 C37 172.2(15) . . . . ?
C35 C36 C37 C38 -4(3) . . . . ?
C36 C37 C38 C39 5(4) . . . . ?
C37 C38 C39 C40 -3(4) . . . . ?
C38 C39 C40 C35 1(3) . . . . ?
C36 C35 C40 C39 0(3) . . . . ?
P1 C35 C40 C39 -171.0(14) . . . . ?
C45 O1 C43 C44 179(4) . . . . ?
C43 O1 C45 C46 -176(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_tetracene-COT-Pd3
_database_code_depnum_ccdc_archive 'CCDC 1834226'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H23 B2 F8 N Pd3'
_chemical_formula_moiety         'C28 H23 B2 F8 N Pd3'
_chemical_formula_weight         866.30
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6819(10)
_cell_length_b                   11.6177(12)
_cell_length_c                   21.577(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.429(3)
_cell_angle_gamma                90.0000
_cell_volume                     2633.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21542
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672.00
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            41540
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6022
_reflns_number_gt                4635
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1600
_refine_ls_number_restraints     38
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6022
_refine_ls_number_parameters     380
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0556P)²+22.3630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44039(6) 0.75852(5) 0.73522(3) 0.03816(18) Uani 1 1 d D . . . .
Pd2 Pd 0.57336(6) 0.69546(5) 0.64276(3) 0.03601(18) Uani 1 1 d . . . . .
Pd3 Pd 0.30540(6) 0.77557(6) 0.61372(3) 0.03699(18) Uani 1 1 d . . . . .
F1 F -0.0897(7) 0.9212(8) 0.6491(3) 0.098(3) Uani 1 1 d . . . . .
F2 F 0.0348(10) 0.8257(7) 0.5920(5) 0.123(4) Uani 1 1 d . . . . .
F3 F 0.0715(5) 1.0093(5) 0.6146(3) 0.0644(15) Uani 1 1 d . . . . .
F4 F -0.1070(6) 0.9555(6) 0.5456(3) 0.0652(16) Uani 1 1 d . . . . .
F5 F -0.1584(19) 0.5851(10) 0.6427(4) 0.226(9) Uani 1 1 d . . . . .
F6 F -0.0461(10) 0.5123(9) 0.5817(13) 0.317(14) Uani 1 1 d . . . . .
F7 F -0.2154(15) 0.5930(9) 0.5458(5) 0.182(6) Uani 1 1 d . . . . .
F8 F -0.2158(6) 0.4250(5) 0.5898(3) 0.0682(16) Uani 1 1 d . . . . .
N1 N 0.4430(12) 0.7722(8) 0.8367(3) 0.087(4) Uani 1 1 d D U . . .
C1 C 0.3105(9) 0.6090(7) 0.7212(4) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.275018 0.625908 0.757440 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4369(10) 0.5707(7) 0.7356(4) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.467654 0.566571 0.779651 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5297(10) 0.5366(7) 0.6997(4) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.610728 0.523733 0.725294 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5305(10) 0.5173(8) 0.6351(5) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.593498 0.464469 0.627051 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4542(10) 0.5625(8) 0.5809(4) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.498444 0.568119 0.546610 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3248(10) 0.6027(8) 0.5648(4) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.303437 0.632117 0.523166 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2234(9) 0.6069(8) 0.5986(4) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.141631 0.593316 0.573979 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2236(9) 0.6280(8) 0.6633(4) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.147061 0.663680 0.669893 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6219(8) 0.8273(7) 0.5691(4) 0.0382(17) Uani 1 1 d . . . . .
H9 H 0.705546 0.796498 0.578760 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5677(8) 0.8775(7) 0.6175(4) 0.0377(17) Uani 1 1 d . . . . .
C11 C 0.6326(8) 0.8728(7) 0.6813(4) 0.0365(17) Uani 1 1 d . . . . .
H11 H 0.717938 0.845908 0.690865 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5692(8) 0.9086(7) 0.7305(4) 0.0398(18) Uani 1 1 d . . . . .
H12 H 0.612911 0.906706 0.772974 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4422(9) 0.9467(7) 0.7169(4) 0.0434(19) Uani 1 1 d . . . . .
H13 H 0.401893 0.970198 0.750608 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3727(9) 0.9511(7) 0.6547(4) 0.0428(19) Uani 1 1 d . . . . .
H14 H 0.286693 0.976242 0.646776 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4351(8) 0.9164(7) 0.6028(4) 0.0387(17) Uani 1 1 d . . . . .
C16 C 0.3648(8) 0.9075(7) 0.5416(4) 0.0395(18) Uani 1 1 d . . . . .
H16 H 0.278149 0.930921 0.532967 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4247(8) 0.8623(7) 0.4911(4) 0.0406(18) Uani 1 1 d . . . . .
C18 C 0.3610(9) 0.8594(8) 0.4285(4) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.276047 0.887037 0.418689 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4186(11) 0.8170(8) 0.3800(4) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.3579(13) 0.8160(10) 0.3157(5) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.272432 0.842217 0.304958 0.084 Uiso 1 1 calc R U . . .
C21 C 0.4169(18) 0.7794(10) 0.2697(5) 0.085(5) Uani 1 1 d . . . . .
H21 H 0.374255 0.781743 0.227101 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5421(16) 0.7375(10) 0.2846(5) 0.077(4) Uani 1 1 d . . . . .
H22 H 0.582358 0.710844 0.251514 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6079(13) 0.7338(8) 0.3451(5) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.691852 0.703572 0.354194 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5474(10) 0.7764(8) 0.3945(4) 0.051(2) Uani 1 1 d . . . . .
C25 C 0.6115(10) 0.7771(8) 0.4572(4) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.695402 0.746902 0.467341 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5532(8) 0.8217(7) 0.5052(4) 0.0387(17) Uani 1 1 d . . . . .
C27 C 0.4822(12) 0.7599(9) 0.8893(4) 0.070(3) Uani 1 1 d D U . . .
C28 C 0.4995(12) 0.7520(10) 0.9553(4) 0.068(3) Uani 1 1 d D U . . .
H28A H 0.589778 0.739261 0.972483 0.082 Uiso 1 1 calc R U . . .
H28B H 0.449359 0.687515 0.967007 0.082 Uiso 1 1 calc R U . . .
H28C H 0.471356 0.823672 0.972401 0.082 Uiso 1 1 calc R U . . .
B1 B -0.0254(11) 0.9279(9) 0.6003(5) 0.047(2) Uani 1 1 d . . . . .
B2 B -0.1539(12) 0.5294(10) 0.5906(6) 0.055(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 2.182(9) . ?
Pd1 N1 2.191(8) . ?
Pd1 C1 2.210(8) . ?
Pd1 C13 2.222(8) . ?
Pd1 C12 2.234(8) . ?
Pd1 Pd2 2.7496(9) . ?
Pd1 Pd3 2.7611(9) . ?
Pd2 C4 2.120(9) . ?
Pd2 C10 2.182(8) . ?
Pd2 C11 2.269(8) . ?
Pd2 C5 2.274(9) . ?
Pd2 C3 2.311(9) . ?
Pd2 C9 2.333(8) . ?
Pd2 Pd3 2.9669(9) . ?
Pd3 C7 2.147(8) . ?
Pd3 C15 2.184(8) . ?
Pd3 C8 2.277(8) . ?
Pd3 C14 2.286(8) . ?
Pd3 C6 2.296(10) . ?
Pd3 C16 2.352(8) . ?
F1 B1 1.360(12) . ?
F2 B1 1.378(13) . ?
F3 B1 1.395(12) . ?
F4 B1 1.372(11) . ?
F5 B2 1.307(16) . ?
F6 B2 1.218(15) . ?
F7 B2 1.296(14) . ?
F8 B2 1.380(13) . ?
N1 C27 1.145(7) . ?
C1 C2 1.402(13) . ?
C1 C8 1.432(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.441(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.409(12) . ?
C9 C26 1.442(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(11) . ?
C10 C15 1.466(11) . ?
C11 C12 1.422(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.460(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(11) . ?
C16 C17 1.459(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(11) . ?
C17 C26 1.430(12) . ?
C18 C19 1.395(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.423(12) . ?
C19 C24 1.434(15) . ?
C20 C21 1.337(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.431(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(13) . ?
C25 C26 1.400(12) . ?
C25 H25 0.9500 . ?
C27 C28 1.406(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 N1 93.8(3) . . ?
C2 Pd1 C1 37.2(3) . . ?
N1 Pd1 C1 95.1(3) . . ?
C2 Pd1 C13 170.0(3) . . ?
N1 Pd1 C13 96.2(3) . . ?
C1 Pd1 C13 140.7(3) . . ?
C2 Pd1 C12 142.3(3) . . ?
N1 Pd1 C12 95.3(3) . . ?
C1 Pd1 C12 169.6(3) . . ?
C13 Pd1 C12 36.8(3) . . ?
C2 Pd1 Pd2 75.4(3) . . ?
N1 Pd1 Pd2 146.1(4) . . ?
C1 Pd1 Pd2 94.9(2) . . ?
C13 Pd1 Pd2 96.4(2) . . ?
C12 Pd1 Pd2 76.8(2) . . ?
C2 Pd1 Pd3 93.9(2) . . ?
N1 Pd1 Pd3 148.6(4) . . ?
C1 Pd1 Pd3 73.7(2) . . ?
C13 Pd1 Pd3 77.3(2) . . ?
C12 Pd1 Pd3 97.0(2) . . ?
Pd2 Pd1 Pd3 65.15(2) . . ?
C4 Pd2 C10 158.6(4) . . ?
C4 Pd2 C11 163.2(3) . . ?
C10 Pd2 C11 37.3(3) . . ?
C4 Pd2 C5 37.0(4) . . ?
C10 Pd2 C5 121.6(3) . . ?
C11 Pd2 C5 157.1(3) . . ?
C4 Pd2 C3 36.9(3) . . ?
C10 Pd2 C3 155.2(3) . . ?
C11 Pd2 C3 126.9(3) . . ?
C5 Pd2 C3 67.9(3) . . ?
C4 Pd2 C9 131.3(3) . . ?
C10 Pd2 C9 36.2(3) . . ?
C11 Pd2 C9 64.6(3) . . ?
C5 Pd2 C9 102.5(3) . . ?
C3 Pd2 C9 168.0(3) . . ?
C4 Pd2 Pd1 100.6(3) . . ?
C10 Pd2 Pd1 85.9(2) . . ?
C11 Pd2 Pd1 68.8(2) . . ?
C5 Pd2 Pd1 107.4(2) . . ?
C3 Pd2 Pd1 69.3(2) . . ?
C9 Pd2 Pd1 121.8(2) . . ?
C4 Pd2 Pd3 95.9(3) . . ?
C10 Pd2 Pd3 70.2(2) . . ?
C11 Pd2 Pd3 89.3(2) . . ?
C5 Pd2 Pd3 70.9(3) . . ?
C3 Pd2 Pd3 94.8(2) . . ?
C9 Pd2 Pd3 88.6(2) . . ?
Pd1 Pd2 Pd3 57.61(2) . . ?
C7 Pd3 C15 156.5(4) . . ?
C7 Pd3 C8 37.2(3) . . ?
C15 Pd3 C8 156.9(3) . . ?
C7 Pd3 C14 164.5(3) . . ?
C15 Pd3 C14 38.0(3) . . ?
C8 Pd3 C14 127.6(3) . . ?
C7 Pd3 C6 36.9(4) . . ?
C15 Pd3 C6 119.6(3) . . ?
C8 Pd3 C6 68.4(3) . . ?
C14 Pd3 C6 155.5(3) . . ?
C7 Pd3 C16 130.3(3) . . ?
C15 Pd3 C16 35.7(3) . . ?
C8 Pd3 C16 166.9(3) . . ?
C14 Pd3 C16 64.6(3) . . ?
C6 Pd3 C16 102.0(3) . . ?
C7 Pd3 Pd1 101.9(2) . . ?
C15 Pd3 Pd1 85.6(2) . . ?
C8 Pd3 Pd1 71.3(2) . . ?
C14 Pd3 Pd1 67.9(2) . . ?
C6 Pd3 Pd1 107.4(2) . . ?
C16 Pd3 Pd1 121.2(2) . . ?
C7 Pd3 Pd2 95.6(3) . . ?
C15 Pd3 Pd2 69.6(2) . . ?
C8 Pd3 Pd2 95.9(2) . . ?
C14 Pd3 Pd2 88.5(2) . . ?
C6 Pd3 Pd2 70.0(3) . . ?
C16 Pd3 Pd2 88.8(2) . . ?
Pd1 Pd3 Pd2 57.24(2) . . ?
C27 N1 Pd1 156.6(12) . . ?
C2 C1 C8 133.5(8) . . ?
C2 C1 Pd1 70.3(5) . . ?
C8 C1 Pd1 106.9(6) . . ?
C2 C1 H1 113.2 . . ?
C8 C1 H1 113.2 . . ?
Pd1 C1 H1 93.4 . . ?
C1 C2 C3 135.0(8) . . ?
C1 C2 Pd1 72.4(5) . . ?
C3 C2 Pd1 105.3(6) . . ?
C1 C2 H2 112.5 . . ?
C3 C2 H2 112.5 . . ?
Pd1 C2 H2 92.9 . . ?
C4 C3 C2 135.3(9) . . ?
C4 C3 Pd2 64.2(5) . . ?
C2 C3 Pd2 107.2(6) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 H3 112.4 . . ?
Pd2 C3 H3 100.6 . . ?
C5 C4 C3 131.1(9) . . ?
C5 C4 Pd2 77.5(5) . . ?
C3 C4 Pd2 78.9(5) . . ?
C5 C4 H4 114.5 . . ?
C3 C4 H4 114.5 . . ?
Pd2 C4 H4 119.6 . . ?
C4 C5 C6 135.3(9) . . ?
C4 C5 Pd2 65.6(5) . . ?
C6 C5 Pd2 109.4(6) . . ?
C4 C5 H5 112.4 . . ?
C6 C5 H5 112.4 . . ?
Pd2 C5 H5 96.1 . . ?
C7 C6 C5 132.7(8) . . ?
C7 C6 Pd3 65.8(5) . . ?
C5 C6 Pd3 109.6(6) . . ?
C7 C6 H6 113.6 . . ?
C5 C6 H6 113.6 . . ?
Pd3 C6 H6 95.4 . . ?
C6 C7 C8 130.6(8) . . ?
C6 C7 Pd3 77.3(5) . . ?
C8 C7 Pd3 76.4(5) . . ?
C6 C7 H7 114.7 . . ?
C8 C7 H7 114.7 . . ?
Pd3 C7 H7 123.0 . . ?
C7 C8 C1 135.9(9) . . ?
C7 C8 Pd3 66.4(5) . . ?
C1 C8 Pd3 106.4(6) . . ?
C7 C8 H8 112.1 . . ?
C1 C8 H8 112.1 . . ?
Pd3 C8 H8 99.0 . . ?
C10 C9 C26 121.4(8) . . ?
C10 C9 Pd2 66.1(4) . . ?
C26 C9 Pd2 119.0(5) . . ?
C10 C9 H9 119.3 . . ?
C26 C9 H9 119.3 . . ?
Pd2 C9 H9 85.3 . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 C15 118.6(7) . . ?
C11 C10 C15 120.2(7) . . ?
C9 C10 Pd2 77.8(5) . . ?
C11 C10 Pd2 74.6(4) . . ?
C15 C10 Pd2 109.6(5) . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 Pd2 113.6(5) . . ?
C10 C11 Pd2 68.0(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
Pd2 C11 H11 88.5 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 Pd1 71.1(5) . . ?
C11 C12 Pd1 100.8(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
Pd1 C12 H12 97.9 . . ?
C12 C13 C14 122.1(8) . . ?
C12 C13 Pd1 72.1(5) . . ?
C14 C13 Pd1 100.6(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
Pd1 C13 H13 97.3 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 Pd3 114.2(6) . . ?
C15 C14 Pd3 67.2(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
Pd3 C14 H14 88.8 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 C10 120.9(8) . . ?
C14 C15 C10 118.4(7) . . ?
C16 C15 Pd3 78.7(5) . . ?
C14 C15 Pd3 74.8(4) . . ?
C10 C15 Pd3 110.6(5) . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 Pd3 65.6(4) . . ?
C17 C16 Pd3 117.9(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
Pd3 C16 H16 86.9 . . ?
C18 C17 C26 118.6(8) . . ?
C18 C17 C16 121.8(8) . . ?
C26 C17 C16 119.6(7) . . ?
C19 C18 C17 121.9(9) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 123.3(11) . . ?
C18 C19 C24 119.3(8) . . ?
C20 C19 C24 117.4(10) . . ?
C21 C20 C19 122.2(13) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 119.9(11) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 122.2(12) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 118.5(13) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.9(11) . . ?
C25 C24 C19 119.3(9) . . ?
C23 C24 C19 119.8(9) . . ?
C26 C25 C24 120.7(9) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C17 120.2(8) . . ?
C25 C26 C9 120.4(8) . . ?
C17 C26 C9 119.4(7) . . ?
N1 C27 C28 165.8(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 B1 F4 110.4(9) . . ?
F1 B1 F2 111.4(10) . . ?
F4 B1 F2 109.2(8) . . ?
F1 B1 F3 109.1(8) . . ?
F4 B1 F3 111.2(8) . . ?
F2 B1 F3 105.5(9) . . ?
F6 B2 F7 110.0(17) . . ?
F6 B2 F5 113.5(16) . . ?
F7 B2 F5 105.5(13) . . ?
F6 B2 F8 108.7(10) . . ?
F7 B2 F8 108.4(10) . . ?
F5 B2 F8 110.7(11) . . ?

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
C8 C1 C2 C3 0.7(17) . . . . ?
Pd1 C1 C2 C3 -94.2(10) . . . . ?
C8 C1 C2 Pd1 94.9(10) . . . . ?
C1 C2 C3 C4 -6.9(18) . . . . ?
Pd1 C2 C3 C4 -87.1(11) . . . . ?
C1 C2 C3 Pd2 63.5(12) . . . . ?
Pd1 C2 C3 Pd2 -16.7(6) . . . . ?
C2 C3 C4 C5 26.4(17) . . . . ?
Pd2 C3 C4 C5 -62.3(10) . . . . ?
C2 C3 C4 Pd2 88.7(10) . . . . ?
C3 C4 C5 C6 -30.5(18) . . . . ?
Pd2 C4 C5 C6 -93.5(11) . . . . ?
C3 C4 C5 Pd2 62.9(10) . . . . ?
C4 C5 C6 C7 -2.8(18) . . . . ?
Pd2 C5 C6 C7 -77.3(11) . . . . ?
C4 C5 C6 Pd3 71.9(12) . . . . ?
Pd2 C5 C6 Pd3 -2.6(7) . . . . ?
C5 C6 C7 C8 35.6(17) . . . . ?
Pd3 C6 C7 C8 -59.3(10) . . . . ?
C5 C6 C7 Pd3 94.9(10) . . . . ?
C6 C7 C8 C1 -30.0(17) . . . . ?
Pd3 C7 C8 C1 -89.6(10) . . . . ?
C6 C7 C8 Pd3 59.6(10) . . . . ?
C2 C1 C8 C7 7.2(17) . . . . ?
Pd1 C1 C8 C7 85.9(11) . . . . ?
C2 C1 C8 Pd3 -65.6(11) . . . . ?
Pd1 C1 C8 Pd3 13.1(7) . . . . ?
C26 C9 C10 C11 174.3(7) . . . . ?
Pd2 C9 C10 C11 63.8(7) . . . . ?
C26 C9 C10 C15 4.7(11) . . . . ?
Pd2 C9 C10 C15 -105.8(7) . . . . ?
C26 C9 C10 Pd2 110.5(7) . . . . ?
C9 C10 C11 C12 -170.9(7) . . . . ?
C15 C10 C11 C12 -1.4(11) . . . . ?
Pd2 C10 C11 C12 -105.5(7) . . . . ?
C9 C10 C11 Pd2 -65.4(7) . . . . ?
C15 C10 C11 Pd2 104.0(7) . . . . ?
C10 C11 C12 C13 1.1(11) . . . . ?
Pd2 C11 C12 C13 -76.2(8) . . . . ?
C10 C11 C12 Pd1 75.4(8) . . . . ?
Pd2 C11 C12 Pd1 -1.8(6) . . . . ?
C11 C12 C13 C14 0.1(12) . . . . ?
Pd1 C12 C13 C14 -91.5(8) . . . . ?
C11 C12 C13 Pd1 91.6(7) . . . . ?
C12 C13 C14 C15 -0.8(12) . . . . ?
Pd1 C13 C14 C15 -76.2(8) . . . . ?
C12 C13 C14 Pd3 75.5(9) . . . . ?
Pd1 C13 C14 Pd3 0.1(7) . . . . ?
C13 C14 C15 C16 172.8(7) . . . . ?
Pd3 C14 C15 C16 66.8(7) . . . . ?
C13 C14 C15 C10 0.4(11) . . . . ?
Pd3 C14 C15 C10 -105.5(7) . . . . ?
C13 C14 C15 Pd3 106.0(7) . . . . ?
C9 C10 C15 C16 -2.0(11) . . . . ?
C11 C10 C15 C16 -171.7(7) . . . . ?
Pd2 C10 C15 C16 -88.5(8) . . . . ?
C9 C10 C15 C14 170.3(7) . . . . ?
C11 C10 C15 C14 0.7(11) . . . . ?
Pd2 C10 C15 C14 83.9(8) . . . . ?
C9 C10 C15 Pd3 86.9(8) . . . . ?
C11 C10 C15 Pd3 -82.7(8) . . . . ?
Pd2 C10 C15 Pd3 0.5(7) . . . . ?
C14 C15 C16 C17 -174.1(7) . . . . ?
C10 C15 C16 C17 -1.9(11) . . . . ?
Pd3 C15 C16 C17 -109.3(7) . . . . ?
C14 C15 C16 Pd3 -64.8(6) . . . . ?
C10 C15 C16 Pd3 107.4(7) . . . . ?
C15 C16 C17 C18 -175.4(8) . . . . ?
Pd3 C16 C17 C18 108.2(8) . . . . ?
C15 C16 C17 C26 3.2(11) . . . . ?
Pd3 C16 C17 C26 -73.2(9) . . . . ?
C26 C17 C18 C19 0.8(13) . . . . ?
C16 C17 C18 C19 179.5(8) . . . . ?
C17 C18 C19 C20 -178.1(8) . . . . ?
C17 C18 C19 C24 -0.7(13) . . . . ?
C18 C19 C20 C21 177.1(9) . . . . ?
C24 C19 C20 C21 -0.2(14) . . . . ?
C19 C20 C21 C22 1.6(16) . . . . ?
C20 C21 C22 C23 -0.8(17) . . . . ?
C21 C22 C23 C24 -1.3(15) . . . . ?
C22 C23 C24 C25 -178.5(8) . . . . ?
C22 C23 C24 C19 2.7(13) . . . . ?
C18 C19 C24 C25 1.8(12) . . . . ?
C20 C19 C24 C25 179.3(8) . . . . ?
C18 C19 C24 C23 -179.4(8) . . . . ?
C20 C19 C24 C23 -1.9(12) . . . . ?
C23 C24 C25 C26 178.3(8) . . . . ?
C19 C24 C25 C26 -3.0(12) . . . . ?
C24 C25 C26 C17 3.0(12) . . . . ?
C24 C25 C26 C9 -177.0(7) . . . . ?
C18 C17 C26 C25 -1.9(12) . . . . ?
C16 C17 C26 C25 179.4(7) . . . . ?
C18 C17 C26 C9 178.1(8) . . . . ?
C16 C17 C26 C9 -0.6(11) . . . . ?
C10 C9 C26 C25 176.6(8) . . . . ?
Pd2 C9 C26 C25 -105.2(8) . . . . ?
C10 C9 C26 C17 -3.4(11) . . . . ?
Pd2 C9 C26 C17 74.8(9) . . . . ?
Pd1 N1 C27 C28 -165(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1834227'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39.5 H34.5 B2 F8 N3.5 O Pd3'
_chemical_formula_moiety         
;
C39 H33 N3 Pd3, 2(B F4), 0.5(C H3 N O2)
;
_chemical_formula_weight         1067.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.3607(14)
_cell_length_b                   14.2059(10)
_cell_length_c                   15.0826(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.778(6)
_cell_angle_gamma                90.0000
_cell_volume                     3836.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4208
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      26.51
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096.00
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            32117
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6742
_reflns_number_gt                4135
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2562
_refine_ls_wR_factor_gt          0.2230
_refine_ls_number_restraints     96
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6742
_refine_ls_number_parameters     496
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1145P)²+14.8833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.22200(6) 0.22434(8) 0.47552(6) 0.0435(3) Uani 1 1 d . . . . .
Pd2 Pd 0.17945(6) 0.40939(8) 0.45212(6) 0.0471(4) Uani 1 1 d . . . . .
Pd3 Pd 0.07315(6) 0.26881(8) 0.43285(6) 0.0456(3) Uani 1 1 d . . . . .
F1 F 0.0090(5) 0.0141(6) 0.2875(6) 0.084(3) Uani 1 1 d . . . . .
F2 F 0.0835(5) 0.0249(6) 0.4274(6) 0.080(3) Uani 1 1 d . . . . .
F3 F 0.1277(6) -0.0313(8) 0.3127(8) 0.099(3) Uani 1 1 d . . . . .
F4 F 0.0473(5) -0.1182(6) 0.3668(6) 0.071(3) Uani 1 1 d . . . . .
F5 F 0.2958(5) -0.0585(8) 0.2822(7) 0.095(3) Uani 1 1 d . . . . .
F6 F 0.3781(11) -0.1729(12) 0.3209(18) 0.212(9) Uani 1 1 d . . . . .
F7 F 0.3496(8) -0.127(2) 0.1823(12) 0.265(15) Uani 1 1 d . . . . .
F46 F 0.4172(6) -0.0409(10) 0.2906(9) 0.120(4) Uani 1 1 d . . . . .
N1 N 0.3061(6) 0.1130(9) 0.5009(6) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.1902(7) 0.5585(9) 0.4341(7) 0.055(3) Uani 1 1 d . . . . .
N3 N -0.0458(6) 0.2404(8) 0.3916(7) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.2479(10) 0.2608(13) 0.6191(8) 0.063(4) Uani 1 1 d . U . . .
H1 H 0.2961 0.2332 0.6363 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1884(12) 0.1896(12) 0.6060(9) 0.068(5) Uani 1 1 d . U . . .
H2 H 0.2063 0.1266 0.6112 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1129(13) 0.1964(13) 0.5880(10) 0.073(5) Uani 1 1 d . U . . .
H3 H 0.0895 0.1365 0.5868 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0601(11) 0.2707(15) 0.5705(9) 0.073(5) Uani 1 1 d . U . . .
H4 H 0.0103 0.2485 0.5627 0.088 Uiso 1 1 calc R U . . .
C5 C 0.0633(10) 0.3713(15) 0.5616(9) 0.069(5) Uani 1 1 d . U . . .
H5 H 0.0157 0.4001 0.5435 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1218(11) 0.4340(13) 0.5742(10) 0.072(5) Uani 1 1 d . U . . .
H6 H 0.1041 0.4968 0.5636 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2010(11) 0.4315(11) 0.5985(9) 0.066(5) Uani 1 1 d . U . . .
H7 H 0.2237 0.4919 0.6064 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2517(9) 0.3568(13) 0.6130(8) 0.058(4) Uani 1 1 d . U . . .
H8 H 0.3017 0.3781 0.6205 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1823(8) 0.1928(10) 0.3300(7) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.1974 0.1289 0.3391 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1066(8) 0.2130(9) 0.3079(8) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.0704 0.1643 0.2998 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0850(8) 0.3097(10) 0.2976(8) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.0334 0.3251 0.2855 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1391(8) 0.3852(9) 0.3050(8) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.1238 0.4490 0.2957 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2165(8) 0.3603(10) 0.3269(8) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.2383(8) 0.2634(11) 0.3397(8) 0.046(4) Uani 1 1 d . . . . .
C15 C 0.3168(8) 0.2565(10) 0.3301(8) 0.045(3) Uani 1 1 d . . . . .
C16 C 0.3641(7) 0.1817(11) 0.3256(8) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.3504 0.1185 0.3346 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4342(9) 0.2051(12) 0.3066(9) 0.060(4) Uani 1 1 d . . . . .
H17 H 0.4682 0.1553 0.3041 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4557(9) 0.2943(13) 0.2919(10) 0.065(5) Uani 1 1 d . . . . .
H18 H 0.5040 0.3055 0.2809 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4054(8) 0.3715(12) 0.2929(8) 0.052(4) Uani 1 1 d . . . . .
C20 C 0.4180(9) 0.4671(14) 0.2739(9) 0.063(5) Uani 1 1 d . . . . .
H20 H 0.4654 0.4868 0.2653 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3622(10) 0.5294(13) 0.2682(9) 0.068(5) Uani 1 1 d . . . . .
H21 H 0.3705 0.5920 0.2507 0.082 Uiso 1 1 calc R U . . .
C22 C 0.2904(9) 0.5073(11) 0.2869(9) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.2524 0.5534 0.2837 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2806(8) 0.4148(10) 0.3099(8) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.3378(7) 0.3484(11) 0.3147(8) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.3768(9) 0.1366(13) 0.5379(9) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.3899 0.2007 0.5506 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4304(11) 0.067(2) 0.5575(11) 0.093(7) Uani 1 1 d . . . . .
H26 H 0.4806 0.0843 0.5837 0.111 Uiso 1 1 calc R U . . .
C27 C 0.4140(12) -0.021(2) 0.5411(13) 0.095(8) Uani 1 1 d . . . . .
H27 H 0.4522 -0.0670 0.5537 0.115 Uiso 1 1 calc R U . . .
C28 C 0.3419(12) -0.0465(12) 0.5058(12) 0.081(6) Uani 1 1 d . . . . .
H28 H 0.3294 -0.1110 0.4945 0.097 Uiso 1 1 calc R U . . .
C29 C 0.2866(10) 0.0224(11) 0.4864(10) 0.062(4) Uani 1 1 d . . . . .
H29 H 0.2359 0.0054 0.4632 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2541(10) 0.6017(11) 0.4655(10) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.2931 0.5672 0.5037 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2680(10) 0.6949(12) 0.4463(10) 0.071(5) Uani 1 1 d . . . . .
H31 H 0.3156 0.7233 0.4673 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2068(13) 0.7449(12) 0.3935(11) 0.080(6) Uani 1 1 d . . . . .
H32 H 0.2124 0.8090 0.3785 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1394(12) 0.7008(14) 0.3640(11) 0.077(5) Uani 1 1 d . . . . .
H33 H 0.0974 0.7339 0.3300 0.093 Uiso 1 1 calc R U . . .
C34 C 0.1341(10) 0.6082(11) 0.3847(10) 0.058(4) Uani 1 1 d . . . . .
H34 H 0.0878 0.5772 0.3627 0.070 Uiso 1 1 calc R U . . .
C35 C -0.0935(9) 0.3095(10) 0.3542(8) 0.050(4) Uani 1 1 d . . . . .
H35 H -0.0735 0.3670 0.3378 0.060 Uiso 1 1 calc R U . . .
C36 C -0.1697(9) 0.2999(12) 0.3391(10) 0.057(4) Uani 1 1 d . . . . .
H36 H -0.2022 0.3500 0.3142 0.069 Uiso 1 1 calc R U . . .
C37 C -0.1967(9) 0.2163(14) 0.3610(10) 0.065(5) Uani 1 1 d . . . . .
H37 H -0.2492 0.2076 0.3507 0.078 Uiso 1 1 calc R U . . .
C38 C -0.1500(9) 0.1437(13) 0.3979(10) 0.066(5) Uani 1 1 d . . . . .
H38 H -0.1692 0.0853 0.4132 0.079 Uiso 1 1 calc R U . . .
C39 C -0.0733(9) 0.1597(12) 0.4118(9) 0.060(4) Uani 1 1 d . . . . .
H39 H -0.0398 0.1107 0.4367 0.072 Uiso 1 1 calc R U . . .
B1 B 0.0657(11) -0.0279(11) 0.3508(11) 0.056(5) Uani 1 1 d . . . . .
B2 B 0.3594(12) -0.092(3) 0.2638(16) 0.101(10) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.175(12) . ?
Pd1 N1 2.184(12) . ?
Pd1 C9 2.200(11) . ?
Pd1 C14 2.206(12) . ?
Pd1 C2 2.244(13) . ?
Pd1 Pd3 2.7394(16) . ?
Pd1 Pd2 2.7430(15) . ?
Pd2 N2 2.150(14) . ?
Pd2 C7 2.178(13) . ?
Pd2 C12 2.205(12) . ?
Pd2 C13 2.255(12) . ?
Pd2 C6 2.344(15) . ?
Pd2 C8 2.604(15) . ?
Pd2 Pd3 2.7626(16) . ?
Pd3 C4 2.142(13) . ?
Pd3 N3 2.173(12) . ?
Pd3 C11 2.178(12) . ?
Pd3 C10 2.252(12) . ?
Pd3 C5 2.465(15) . ?
Pd3 C3 2.512(15) . ?
F1 B1 1.383(18) . ?
F2 B1 1.356(17) . ?
F3 B1 1.38(2) . ?
F4 B1 1.362(19) . ?
F5 B2 1.35(2) . ?
F6 B2 1.43(3) . ?
F7 B2 1.30(3) . ?
F46 B2 1.28(3) . ?
N1 C25 1.338(18) . ?
N1 C29 1.340(18) . ?
N2 C30 1.316(19) . ?
N2 C34 1.332(19) . ?
N3 C39 1.315(19) . ?
N3 C35 1.352(17) . ?
C1 C8 1.37(2) . ?
C1 C2 1.47(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.36(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.42(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.44(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.42(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.40(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.385(18) . ?
C9 C14 1.421(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.429(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.450(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.429(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(19) . ?
C13 C23 1.479(18) . ?
C14 C15 1.48(2) . ?
C15 C16 1.383(18) . ?
C15 C24 1.396(19) . ?
C16 C17 1.418(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.44(2) . ?
C18 H18 0.9500 . ?
C19 C24 1.391(19) . ?
C19 C20 1.42(2) . ?
C20 C21 1.34(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.44(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(19) . ?
C25 C26 1.38(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.29(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.36(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.39(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.42(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.38(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N1 90.4(5) . . ?
C1 Pd1 C9 173.3(6) . . ?
N1 Pd1 C9 95.3(5) . . ?
C1 Pd1 C14 145.1(6) . . ?
N1 Pd1 C14 96.3(5) . . ?
C9 Pd1 C14 37.6(5) . . ?
C1 Pd1 C2 38.8(6) . . ?
N1 Pd1 C2 90.4(5) . . ?
C9 Pd1 C2 137.3(6) . . ?
C14 Pd1 C2 171.9(6) . . ?
C1 Pd1 Pd3 99.6(5) . . ?
N1 Pd1 Pd3 146.9(3) . . ?
C9 Pd1 Pd3 73.7(4) . . ?
C14 Pd1 Pd3 93.3(4) . . ?
C2 Pd1 Pd3 78.7(5) . . ?
C1 Pd1 Pd2 83.9(5) . . ?
N1 Pd1 Pd2 152.5(3) . . ?
C9 Pd1 Pd2 92.6(4) . . ?
C14 Pd1 Pd2 74.5(4) . . ?
C2 Pd1 Pd2 101.4(5) . . ?
Pd3 Pd1 Pd2 60.52(4) . . ?
N2 Pd2 C7 89.1(5) . . ?
N2 Pd2 C12 92.6(4) . . ?
C7 Pd2 C12 171.0(6) . . ?
N2 Pd2 C13 98.4(5) . . ?
C7 Pd2 C13 150.8(7) . . ?
C12 Pd2 C13 37.4(5) . . ?
N2 Pd2 C6 91.3(6) . . ?
C7 Pd2 C6 36.3(6) . . ?
C12 Pd2 C6 134.8(6) . . ?
C13 Pd2 C6 167.5(6) . . ?
N2 Pd2 C8 111.0(5) . . ?
C7 Pd2 C8 32.4(5) . . ?
C12 Pd2 C8 151.8(5) . . ?
C13 Pd2 C8 120.4(5) . . ?
C6 Pd2 C8 62.4(6) . . ?
N2 Pd2 Pd1 158.3(3) . . ?
C7 Pd2 Pd1 91.4(5) . . ?
C12 Pd2 Pd1 90.2(3) . . ?
C13 Pd2 Pd1 71.4(4) . . ?
C6 Pd2 Pd1 102.0(5) . . ?
C8 Pd2 Pd1 62.2(4) . . ?
N2 Pd2 Pd3 141.4(3) . . ?
C7 Pd2 Pd3 100.2(4) . . ?
C12 Pd2 Pd3 73.1(3) . . ?
C13 Pd2 Pd3 91.4(3) . . ?
C6 Pd2 Pd3 76.1(5) . . ?
C8 Pd2 Pd3 95.3(4) . . ?
Pd1 Pd2 Pd3 59.68(4) . . ?
C4 Pd3 N3 87.7(6) . . ?
C4 Pd3 C11 163.8(7) . . ?
N3 Pd3 C11 94.8(5) . . ?
C4 Pd3 C10 157.7(7) . . ?
N3 Pd3 C10 97.9(5) . . ?
C11 Pd3 C10 37.6(5) . . ?
C4 Pd3 C5 35.5(6) . . ?
N3 Pd3 C5 95.2(5) . . ?
C11 Pd3 C5 128.3(6) . . ?
C10 Pd3 C5 161.5(6) . . ?
C4 Pd3 C3 34.3(6) . . ?
N3 Pd3 C3 104.9(6) . . ?
C11 Pd3 C3 156.0(6) . . ?
C10 Pd3 C3 124.0(6) . . ?
C5 Pd3 C3 64.2(6) . . ?
C4 Pd3 Pd1 95.4(5) . . ?
N3 Pd3 Pd1 155.8(3) . . ?
C11 Pd3 Pd1 88.9(4) . . ?
C10 Pd3 Pd1 70.9(4) . . ?
C5 Pd3 Pd1 101.2(4) . . ?
C3 Pd3 Pd1 67.5(5) . . ?
C4 Pd3 Pd2 96.7(5) . . ?
N3 Pd3 Pd2 143.8(3) . . ?
C11 Pd3 Pd2 72.0(4) . . ?
C10 Pd3 Pd2 91.4(3) . . ?
C5 Pd3 Pd2 70.3(5) . . ?
C3 Pd3 Pd2 98.4(5) . . ?
Pd1 Pd3 Pd2 59.81(4) . . ?
C25 N1 C29 120.6(14) . . ?
C25 N1 Pd1 118.3(11) . . ?
C29 N1 Pd1 120.9(10) . . ?
C30 N2 C34 118.1(15) . . ?
C30 N2 Pd2 120.9(11) . . ?
C34 N2 Pd2 120.7(11) . . ?
C39 N3 C35 118.9(13) . . ?
C39 N3 Pd3 120.6(10) . . ?
C35 N3 Pd3 120.1(10) . . ?
C8 C1 C2 136.3(17) . . ?
C8 C1 Pd1 100.0(9) . . ?
C2 C1 Pd1 73.1(7) . . ?
C8 C1 H1 111.8 . . ?
C2 C1 H1 111.8 . . ?
Pd1 C1 H1 99.1 . . ?
C3 C2 C1 132.4(17) . . ?
C3 C2 Pd1 106.0(10) . . ?
C1 C2 Pd1 68.0(7) . . ?
C3 C2 H2 113.8 . . ?
C1 C2 H2 113.8 . . ?
Pd1 C2 H2 97.0 . . ?
C2 C3 C4 135.8(18) . . ?
C2 C3 Pd3 106.8(10) . . ?
C4 C3 Pd3 58.4(8) . . ?
C2 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
Pd3 C3 H3 108.2 . . ?
C3 C4 C5 135.8(18) . . ?
C3 C4 Pd3 87.3(10) . . ?
C5 C4 Pd3 84.6(9) . . ?
C3 C4 H4 112.1 . . ?
C5 C4 H4 112.1 . . ?
Pd3 C4 H4 100.8 . . ?
C6 C5 C4 132.7(17) . . ?
C6 C5 Pd3 107.5(10) . . ?
C4 C5 Pd3 59.9(8) . . ?
C6 C5 H5 113.6 . . ?
C4 C5 H5 113.6 . . ?
Pd3 C5 H5 104.5 . . ?
C5 C6 C7 138.0(18) . . ?
C5 C6 Pd2 105.6(10) . . ?
C7 C6 Pd2 65.4(8) . . ?
C5 C6 H6 111.0 . . ?
C7 C6 H6 111.0 . . ?
Pd2 C6 H6 101.8 . . ?
C8 C7 C6 132.0(15) . . ?
C8 C7 Pd2 90.8(9) . . ?
C6 C7 Pd2 78.2(9) . . ?
C8 C7 H7 114.0 . . ?
C6 C7 H7 114.0 . . ?
Pd2 C7 H7 103.5 . . ?
C1 C8 C7 136.5(16) . . ?
C1 C8 Pd2 109.0(9) . . ?
C7 C8 Pd2 56.7(7) . . ?
C1 C8 H8 111.8 . . ?
C7 C8 H8 111.8 . . ?
Pd2 C8 H8 107.5 . . ?
C10 C9 C14 122.9(13) . . ?
C10 C9 Pd1 107.0(9) . . ?
C14 C9 Pd1 71.4(7) . . ?
C10 C9 H9 118.5 . . ?
C14 C9 H9 118.5 . . ?
Pd1 C9 H9 91.6 . . ?
C9 C10 C11 117.7(12) . . ?
C9 C10 Pd3 108.4(8) . . ?
C11 C10 Pd3 68.4(7) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
Pd3 C10 H10 92.9 . . ?
C10 C11 C12 122.2(13) . . ?
C10 C11 Pd3 74.0(7) . . ?
C12 C11 Pd3 109.5(8) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
Pd3 C11 H11 86.5 . . ?
C13 C12 C11 117.6(12) . . ?
C13 C12 Pd2 73.2(7) . . ?
C11 C12 Pd2 105.3(8) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
Pd2 C12 H12 91.3 . . ?
C12 C13 C14 120.2(12) . . ?
C12 C13 C23 128.2(12) . . ?
C14 C13 C23 108.4(12) . . ?
C12 C13 Pd2 69.4(7) . . ?
C14 C13 Pd2 108.1(8) . . ?
C23 C13 Pd2 112.5(9) . . ?
C9 C14 C13 119.2(13) . . ?
C9 C14 C15 129.8(14) . . ?
C13 C14 C15 107.4(12) . . ?
C9 C14 Pd1 71.0(7) . . ?
C13 C14 Pd1 106.0(8) . . ?
C15 C14 Pd1 114.1(9) . . ?
C16 C15 C24 120.7(14) . . ?
C16 C15 C14 133.6(14) . . ?
C24 C15 C14 105.4(12) . . ?
C15 C16 C17 116.0(14) . . ?
C15 C16 H16 122.0 . . ?
C17 C16 H16 122.0 . . ?
C18 C17 C16 124.1(15) . . ?
C18 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C17 C18 C19 119.9(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C24 C19 C20 117.9(14) . . ?
C24 C19 C18 115.6(15) . . ?
C20 C19 C18 126.5(15) . . ?
C21 C20 C19 119.2(15) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 124.2(17) . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C23 C22 C21 115.5(15) . . ?
C23 C22 H22 122.2 . . ?
C21 C22 H22 122.2 . . ?
C22 C23 C24 121.1(14) . . ?
C22 C23 C13 134.0(14) . . ?
C24 C23 C13 104.8(12) . . ?
C19 C24 C15 123.7(14) . . ?
C19 C24 C23 121.7(14) . . ?
C15 C24 C23 114.0(12) . . ?
N1 C25 C26 119.4(18) . . ?
N1 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.4(19) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C29 C28 118.9(17) . . ?
N1 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N2 C30 C31 124.0(16) . . ?
N2 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C30 C31 C32 115.7(17) . . ?
C30 C31 H31 122.1 . . ?
C32 C31 H31 122.1 . . ?
C33 C32 C31 120.1(17) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 118.2(19) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
N2 C34 C33 123.7(18) . . ?
N2 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N3 C35 C36 122.6(14) . . ?
N3 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 117.4(15) . . ?
C37 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C36 C37 C38 121.8(15) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 117.1(17) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
N3 C39 C38 122.2(15) . . ?
N3 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
F2 B1 F4 113.1(14) . . ?
F2 B1 F1 110.6(13) . . ?
F4 B1 F1 110.5(14) . . ?
F2 B1 F3 107.9(15) . . ?
F4 B1 F3 107.5(13) . . ?
F1 B1 F3 106.9(14) . . ?
F46 B2 F7 117(2) . . ?
F46 B2 F5 116(3) . . ?
F7 B2 F5 112.6(17) . . ?
F46 B2 F6 101.3(19) . . ?
F7 B2 F6 103(3) . . ?
F5 B2 F6 105(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
C8 C1 C2 C3 -5(3) . . . . ?
Pd1 C1 C2 C3 -92.0(16) . . . . ?
C8 C1 C2 Pd1 86.8(16) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
Pd1 C2 C3 C4 -71(2) . . . . ?
C1 C2 C3 Pd3 65.1(18) . . . . ?
Pd1 C2 C3 Pd3 -9.6(13) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
Pd3 C3 C4 C5 -79.5(17) . . . . ?
C2 C3 C4 Pd3 81.6(19) . . . . ?
C3 C4 C5 C6 -6(3) . . . . ?
Pd3 C4 C5 C6 -86.4(16) . . . . ?
C3 C4 C5 Pd3 80.6(17) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
Pd3 C5 C6 C7 -64(2) . . . . ?
C4 C5 C6 Pd2 71.7(18) . . . . ?
Pd3 C5 C6 Pd2 6.8(13) . . . . ?
C5 C6 C7 C8 6(3) . . . . ?
Pd2 C6 C7 C8 -80.3(15) . . . . ?
C5 C6 C7 Pd2 86.2(18) . . . . ?
C2 C1 C8 C7 6(3) . . . . ?
Pd1 C1 C8 C7 82.2(18) . . . . ?
C2 C1 C8 Pd2 -55.1(19) . . . . ?
Pd1 C1 C8 Pd2 20.9(11) . . . . ?
C6 C7 C8 C1 -8(3) . . . . ?
Pd2 C7 C8 C1 -82.8(16) . . . . ?
C6 C7 C8 Pd2 74.8(15) . . . . ?
C14 C9 C10 C11 -2.2(18) . . . . ?
Pd1 C9 C10 C11 76.3(12) . . . . ?
C14 C9 C10 Pd3 -76.9(13) . . . . ?
Pd1 C9 C10 Pd3 1.6(10) . . . . ?
C9 C10 C11 C12 3.2(17) . . . . ?
Pd3 C10 C11 C12 103.3(11) . . . . ?
C9 C10 C11 Pd3 -100.1(11) . . . . ?
C10 C11 C12 C13 -2.5(17) . . . . ?
Pd3 C11 C12 C13 80.6(12) . . . . ?
C10 C11 C12 Pd2 -81.3(12) . . . . ?
Pd3 C11 C12 Pd2 1.8(11) . . . . ?
C11 C12 C13 C14 0.6(17) . . . . ?
Pd2 C12 C13 C14 99.5(10) . . . . ?
C11 C12 C13 C23 158.2(12) . . . . ?
Pd2 C12 C13 C23 -102.9(13) . . . . ?
C11 C12 C13 Pd2 -98.9(10) . . . . ?
C10 C9 C14 C13 0.5(18) . . . . ?
Pd1 C9 C14 C13 -98.1(11) . . . . ?
C10 C9 C14 C15 -155.5(12) . . . . ?
Pd1 C9 C14 C15 106.0(13) . . . . ?
C10 C9 C14 Pd1 98.6(11) . . . . ?
C12 C13 C14 C9 0.3(17) . . . . ?
C23 C13 C14 C9 -161.2(10) . . . . ?
Pd2 C13 C14 C9 76.6(12) . . . . ?
C12 C13 C14 C15 161.1(11) . . . . ?
C23 C13 C14 C15 -0.4(13) . . . . ?
Pd2 C13 C14 C15 -122.6(9) . . . . ?
C12 C13 C14 Pd1 -76.5(12) . . . . ?
C23 C13 C14 Pd1 122.0(9) . . . . ?
Pd2 C13 C14 Pd1 -0.2(10) . . . . ?
C9 C14 C15 C16 -14(2) . . . . ?
C13 C14 C15 C16 -171.6(13) . . . . ?
Pd1 C14 C15 C16 71.2(17) . . . . ?
C9 C14 C15 C24 159.6(12) . . . . ?
C13 C14 C15 C24 1.5(13) . . . . ?
Pd1 C14 C15 C24 -115.7(10) . . . . ?
C24 C15 C16 C17 1.4(17) . . . . ?
C14 C15 C16 C17 173.6(13) . . . . ?
C15 C16 C17 C18 -1.0(19) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C24 3.5(19) . . . . ?
C17 C18 C19 C20 -176.3(13) . . . . ?
C24 C19 C20 C21 -7(2) . . . . ?
C18 C19 C20 C21 172.9(13) . . . . ?
C19 C20 C21 C22 5(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 0.4(18) . . . . ?
C21 C22 C23 C13 -174.3(13) . . . . ?
C12 C13 C23 C22 15(2) . . . . ?
C14 C13 C23 C22 174.5(13) . . . . ?
Pd2 C13 C23 C22 -66.0(16) . . . . ?
C12 C13 C23 C24 -160.5(12) . . . . ?
C14 C13 C23 C24 -0.8(12) . . . . ?
Pd2 C13 C23 C24 118.7(9) . . . . ?
C20 C19 C24 C15 176.5(12) . . . . ?
C18 C19 C24 C15 -3.3(18) . . . . ?
C20 C19 C24 C23 6.0(18) . . . . ?
C18 C19 C24 C23 -173.8(12) . . . . ?
C16 C15 C24 C19 0.9(18) . . . . ?
C14 C15 C24 C19 -173.3(11) . . . . ?
C16 C15 C24 C23 172.1(10) . . . . ?
C14 C15 C24 C23 -2.1(14) . . . . ?
C22 C23 C24 C19 -2.8(18) . . . . ?
C13 C23 C24 C19 173.3(11) . . . . ?
C22 C23 C24 C15 -174.2(11) . . . . ?
C13 C23 C24 C15 1.9(13) . . . . ?
C29 N1 C25 C26 2.8(19) . . . . ?
Pd1 N1 C25 C26 177.8(11) . . . . ?
N1 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C25 N1 C29 C28 -4(2) . . . . ?
Pd1 N1 C29 C28 -178.3(11) . . . . ?
C27 C28 C29 N1 2(2) . . . . ?
C34 N2 C30 C31 -4(2) . . . . ?
Pd2 N2 C30 C31 171.2(12) . . . . ?
N2 C30 C31 C32 4(2) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C30 N2 C34 C33 1(2) . . . . ?
Pd2 N2 C34 C33 -174.0(11) . . . . ?
C32 C33 C34 N2 2(2) . . . . ?
C39 N3 C35 C36 2.1(19) . . . . ?
Pd3 N3 C35 C36 -170.3(10) . . . . ?
N3 C35 C36 C37 -2(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C35 N3 C39 C38 -1.4(19) . . . . ?
Pd3 N3 C39 C38 170.9(10) . . . . ?
C37 C38 C39 N3 0(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-1




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 180 53 ' '
2 0.604 0.208 0.375 7 1 ' '
3 0.500 0.501 0.500 179 53 ' '
4 0.606 0.292 0.872 7 1 ' '
5 0.394 0.707 0.128 7 1 ' '
6 0.394 0.792 0.628 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


#==============================================================================
#     End of CIF
#==============================================================================
