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

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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1862619'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;
 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H27 N9 Pd, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C30 H27 F12 N9 P2 Pd'
_chemical_formula_weight         909.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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                   9.4162(5)
_cell_length_b                   20.4515(10)
_cell_length_c                   18.6792(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.235(2)
_cell_angle_gamma                90
_cell_volume                     3560.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'

_exptl_special_details           
;
Diffractometer operator             E. Herdtweck
scanspeed                           5 s per frame
dx                                  60
4451 frames measured in 13 data sets
phi-scan with delta_phi         = 0.50
omega-scans with delta_omega    = 0.50
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16 # 8 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            76239
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.36
_reflns_number_total             6514
_reflns_number_gt                6313

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
 Refinement on F² for ALL reflections except for 0 with very negative F²
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F², conventional R-factors R
 are based on F, with F set to zero for negative F². The observed criterion
 of F² > 2sigma(F²) is used only for calculating  R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+6.3234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6514
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         1.175
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.067

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd Uani 0.47233(2) 0.47765(1) 0.30061(1) 1.000 0.0174(1) . .
N1 N Uani 0.6266(2) 0.50397(10) 0.43790(10) 1.000 0.0200(6) . .
N2 N Uani 0.7250(2) 0.41568(10) 0.40787(10) 1.000 0.0214(6) . .
N3 N Uani 0.4548(2) 0.56035(9) 0.36376(10) 1.000 0.0201(6) . .
N4 N Uani 0.5526(2) 0.60491(10) 0.47829(11) 1.000 0.0253(6) . .
N5 N Uani 0.5507(2) 0.39237(10) 0.18217(11) 1.000 0.0238(6) . .
N6 N Uani 0.4576(2) 0.33387(10) 0.25890(11) 1.000 0.0217(6) . .
N7 N Uani 0.6115(3) 0.50266(12) 0.18056(12) 1.000 0.0309(7) . .
N8 N Uani 0.6347(3) 0.43376(14) 0.08028(13) 1.000 0.0436(9) . .
N9 N Uani 0.3020(2) 0.50503(10) 0.22488(11) 1.000 0.0244(6) . .
C1 C Uani 0.6218(2) 0.45873(12) 0.38352(12) 1.000 0.0197(6) . .
C2 C Uani 0.7929(3) 0.43353(13) 0.47717(13) 1.000 0.0248(7) . .
C3 C Uani 0.7314(3) 0.48902(13) 0.49555(13) 1.000 0.0247(7) . .
C4 C Uani 0.5406(2) 0.56005(11) 0.42746(13) 1.000 0.0205(6) . .
C5 C Uani 0.3691(3) 0.61281(12) 0.35020(14) 1.000 0.0239(7) . .
C6 C Uani 0.3729(3) 0.66316(12) 0.39987(14) 1.000 0.0274(8) . .
C7 C Uani 0.4670(3) 0.65750(12) 0.46301(14) 1.000 0.0282(8) . .
C8 C Uani 0.7778(2) 0.36317(12) 0.36743(13) 1.000 0.0229(7) . .
C9 C Uani 0.8269(3) 0.37765(13) 0.30257(13) 1.000 0.0260(7) . .
C10 C Uani 0.8866(3) 0.32824(14) 0.26616(14) 1.000 0.0309(8) . .
C11 C Uani 0.9014(3) 0.26505(14) 0.29443(16) 1.000 0.0321(8) . .
C12 C Uani 0.8509(3) 0.25198(13) 0.35937(16) 1.000 0.0314(8) . .
C13 C Uani 0.7886(3) 0.30057(13) 0.39640(14) 1.000 0.0269(7) . .
C14 C Uani 0.9771(3) 0.21336(16) 0.25620(19) 1.000 0.0443(10) . .
C15 C Uani 0.4951(2) 0.39582(12) 0.24548(12) 1.000 0.0202(7) . .
C16 C Uani 0.5505(3) 0.32804(13) 0.15760(14) 1.000 0.0305(8) . .
C17 C Uani 0.4936(3) 0.29156(13) 0.20559(14) 1.000 0.0290(8) . .
C18 C Uani 0.6020(3) 0.44653(13) 0.14547(13) 1.000 0.0270(7) . .
C19 C Uani 0.6602(3) 0.55318(15) 0.14502(16) 1.000 0.0380(9) . .
C20 C Uani 0.6954(3) 0.54715(18) 0.07655(17) 1.000 0.0444(10) . .
C21 C Uani 0.6818(4) 0.4859(2) 0.04654(18) 1.000 0.0535(13) . .
C22 C Uani 0.3837(3) 0.31329(12) 0.31723(13) 1.000 0.0223(7) . .
C23 C Uani 0.2694(3) 0.34954(12) 0.33524(13) 1.000 0.0244(7) . .
C24 C Uani 0.2000(3) 0.32883(13) 0.39216(14) 1.000 0.0275(8) . .
C25 C Uani 0.2406(3) 0.27164(14) 0.43016(14) 1.000 0.0301(8) . .
C26 C Uani 0.3519(3) 0.23470(13) 0.40875(14) 1.000 0.0295(8) . .
C27 C Uani 0.4244(3) 0.25516(12) 0.35299(14) 1.000 0.0265(7) . .
C28 C Uani 0.1685(3) 0.25069(17) 0.49367(16) 1.000 0.0425(10) . .
C29 C Uani 0.2081(3) 0.52283(12) 0.18477(14) 1.000 0.0273(8) . .
C30 C Uani 0.0895(4) 0.54734(15) 0.13317(17) 1.000 0.0435(10) . .
P1 P Uani 0.10761(8) 0.35844(3) 0.08168(4) 1.000 0.0280(2) . .
F1 F Uani 0.23982(19) 0.40860(9) 0.08491(9) 1.000 0.0420(6) . .
F2 F Uani 0.0266(2) 0.39767(10) 0.01422(10) 1.000 0.0583(7) . .
F3 F Uani 0.1875(2) 0.31970(10) 0.14967(10) 1.000 0.0499(6) . .
F4 F Uani 0.1803(2) 0.31248(9) 0.02816(11) 1.000 0.0548(7) . .
F5 F Uani 0.0345(2) 0.40425(9) 0.13547(11) 1.000 0.0516(7) . .
F6 F Uani -0.02354(18) 0.30835(8) 0.07816(9) 1.000 0.0418(5) . .
P2 P Uani 0.54694(9) 0.09470(4) 0.17076(5) 1.000 0.0409(3) . .
F7 F Uani 0.4125(2) 0.04867(9) 0.14212(11) 1.000 0.0527(7) . .
F8 F Uani 0.4834(2) 0.14952(9) 0.11413(10) 1.000 0.0513(7) . .
F9 F Uani 0.4504(2) 0.12666(10) 0.22739(10) 1.000 0.0556(7) . .
F10 F Uani 0.6723(3) 0.14148(14) 0.20217(18) 1.000 0.0937(12) . .
F11 F Uani 0.6326(3) 0.06244(17) 0.1151(2) 1.000 0.1168(14) . .
F12 F Uani 0.5982(3) 0.03985(12) 0.23060(15) 1.000 0.0879(10) . .
H21 H Uiso 0.86840 0.41050 0.50570 1.000 0.0300 calc R
H31 H Uiso 0.75490 0.51310 0.53910 1.000 0.0300 calc R
H51 H Uiso 0.30530 0.61530 0.30600 1.000 0.0290 calc R
H61 H Uiso 0.31260 0.70030 0.39070 1.000 0.0330 calc R
H71 H Uiso 0.47200 0.69200 0.49730 1.000 0.0340 calc R
H91 H Uiso 0.81960 0.42080 0.28360 1.000 0.0310 calc R
H101 H Uiso 0.91810 0.33740 0.22110 1.000 0.0370 calc R
H121 H Uiso 0.85930 0.20900 0.37880 1.000 0.0380 calc R
H131 H Uiso 0.75410 0.29120 0.44060 1.000 0.0320 calc R
H141 H Uiso 0.91020 0.19490 0.21630 1.000 0.0660 calc R
H142 H Uiso 1.01140 0.17860 0.29040 1.000 0.0660 calc R
H143 H Uiso 1.05890 0.23300 0.23710 1.000 0.0660 calc R
H161 H Uiso 0.58430 0.31300 0.11500 1.000 0.0370 calc R
H171 H Uiso 0.48020 0.24550 0.20380 1.000 0.0350 calc R
H191 H Uiso 0.67070 0.59460 0.16820 1.000 0.0460 calc R
H201 H Uiso 0.72750 0.58340 0.05130 1.000 0.0530 calc R
H211 H Uiso 0.70680 0.47990 -0.00050 1.000 0.0640 calc R
H231 H Uiso 0.23880 0.38800 0.30900 1.000 0.0290 calc R
H241 H Uiso 0.12340 0.35420 0.40540 1.000 0.0330 calc R
H261 H Uiso 0.37870 0.19470 0.43280 1.000 0.0350 calc R
H271 H Uiso 0.50080 0.22980 0.33950 1.000 0.0320 calc R
H281 H Uiso 0.22980 0.26210 0.53890 1.000 0.0640 calc R
H282 H Uiso 0.15290 0.20330 0.49170 1.000 0.0640 calc R
H283 H Uiso 0.07600 0.27310 0.49160 1.000 0.0640 calc R
H301 H Uiso 0.10000 0.59460 0.12740 1.000 0.0650 calc R
H302 H Uiso -0.00140 0.53820 0.15100 1.000 0.0650 calc R
H303 H Uiso 0.09010 0.52570 0.08640 1.000 0.0650 calc R


#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.0821(19) . . yes
Pd1 N9 2.058(2) . . yes
Pd1 C1 1.976(2) . . yes
Pd1 C15 1.993(2) . . yes
P1 F2 1.593(2) . . yes
P1 F3 1.592(2) . . yes
P1 F4 1.596(2) . . yes
P1 F5 1.600(2) . . yes
P1 F6 1.5986(18) . . yes
P1 F1 1.608(2) . . yes
P2 F7 1.607(2) . . yes
P2 F10 1.567(3) . . yes
P2 F11 1.552(3) . . yes
P2 F12 1.608(3) . . yes
P2 F8 1.598(2) . . yes
P2 F9 1.627(2) . . yes
N1 C1 1.370(3) . . yes
N1 C4 1.401(3) . . yes
N1 C3 1.387(3) . . yes
N2 C2 1.407(3) . . yes
N2 C8 1.442(3) . . yes
N2 C1 1.342(3) . . yes
N3 C5 1.345(3) . . yes
N3 C4 1.339(3) . . yes
N4 C7 1.350(3) . . yes
N4 C4 1.314(3) . . yes
N5 C18 1.423(3) . . yes
N5 C15 1.362(3) . . yes
N5 C16 1.393(3) . . yes
N6 C22 1.437(3) . . yes
N6 C15 1.348(3) . . yes
N6 C17 1.397(3) . . yes
N7 C18 1.319(4) . . yes
N7 C19 1.344(4) . . yes
N8 C18 1.324(4) . . yes
N8 C21 1.346(5) . . yes
N9 C29 1.134(3) . . yes
C2 C3 1.341(4) . . no
C5 C6 1.383(4) . . no
C6 C7 1.375(4) . . no
C8 C9 1.389(3) . . no
C8 C13 1.388(4) . . no
C9 C10 1.382(4) . . no
C10 C11 1.396(4) . . no
C11 C12 1.391(4) . . no
C11 C14 1.510(4) . . no
C12 C13 1.388(4) . . no
C16 C17 1.336(4) . . no
C19 C20 1.372(4) . . no
C20 C21 1.371(5) . . no
C22 C23 1.387(4) . . no
C22 C27 1.390(4) . . no
C23 C24 1.391(4) . . no
C24 C25 1.393(4) . . no
C25 C26 1.396(4) . . no
C25 C28 1.511(4) . . no
C26 C27 1.389(4) . . no
C29 C30 1.456(4) . . no
C2 H21 0.9500 . . no
C3 H31 0.9500 . . no
C5 H51 0.9500 . . no
C6 H61 0.9500 . . no
C7 H71 0.9500 . . no
C9 H91 0.9500 . . no
C10 H101 0.9500 . . no
C12 H121 0.9500 . . no
C13 H131 0.9500 . . no
C14 H142 0.9800 . . no
C14 H143 0.9800 . . no
C14 H141 0.9800 . . no
C16 H161 0.9500 . . no
C17 H171 0.9500 . . no
C19 H191 0.9500 . . no
C20 H201 0.9500 . . no
C21 H211 0.9500 . . no
C23 H231 0.9500 . . no
C24 H241 0.9500 . . no
C26 H261 0.9500 . . no
C27 H271 0.9500 . . no
C28 H281 0.9800 . . no
C28 H283 0.9800 . . no
C28 H282 0.9800 . . no
C30 H302 0.9800 . . no
C30 H303 0.9800 . . no
C30 H301 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N9 92.93(8) . . . yes
N3 Pd1 C1 79.65(9) . . . yes
N3 Pd1 C15 176.55(8) . . . yes
N9 Pd1 C1 171.60(9) . . . yes
N9 Pd1 C15 90.24(8) . . . yes
C1 Pd1 C15 97.08(9) . . . yes
F3 P1 F6 89.31(10) . . . yes
F4 P1 F5 179.77(11) . . . yes
F4 P1 F6 89.71(10) . . . yes
F5 P1 F6 90.10(10) . . . yes
F1 P1 F6 179.71(10) . . . yes
F2 P1 F3 179.34(11) . . . yes
F2 P1 F4 90.05(11) . . . yes
F1 P1 F2 89.36(10) . . . yes
F1 P1 F3 90.73(10) . . . yes
F1 P1 F4 90.00(10) . . . yes
F1 P1 F5 90.19(10) . . . yes
F2 P1 F5 90.09(10) . . . yes
F2 P1 F6 90.61(10) . . . yes
F3 P1 F4 90.61(11) . . . yes
F3 P1 F5 89.26(11) . . . yes
F7 P2 F9 87.99(11) . . . yes
F7 P2 F10 176.41(15) . . . yes
F7 P2 F8 89.33(11) . . . yes
F11 P2 F12 92.07(17) . . . yes
F8 P2 F11 92.07(15) . . . yes
F8 P2 F12 175.09(14) . . . yes
F9 P2 F10 88.42(14) . . . yes
F7 P2 F11 89.32(14) . . . yes
F7 P2 F12 88.08(13) . . . yes
F8 P2 F9 87.56(10) . . . yes
F8 P2 F10 90.58(14) . . . yes
F9 P2 F11 177.29(15) . . . yes
F9 P2 F12 88.19(13) . . . yes
F10 P2 F11 94.27(17) . . . yes
F10 P2 F12 91.76(16) . . . yes
C3 N1 C4 128.4(2) . . . yes
C1 N1 C4 119.51(19) . . . yes
C1 N1 C3 111.8(2) . . . yes
C1 N2 C2 110.7(2) . . . yes
C1 N2 C8 126.77(19) . . . yes
C2 N2 C8 122.0(2) . . . yes
Pd1 N3 C4 114.39(15) . . . yes
C4 N3 C5 116.1(2) . . . yes
Pd1 N3 C5 129.47(16) . . . yes
C4 N4 C7 114.6(2) . . . yes
C15 N5 C16 110.6(2) . . . yes
C15 N5 C18 125.3(2) . . . yes
C16 N5 C18 124.1(2) . . . yes
C15 N6 C17 110.7(2) . . . yes
C17 N6 C22 123.5(2) . . . yes
C15 N6 C22 125.8(2) . . . yes
C18 N7 C19 115.3(2) . . . yes
C18 N8 C21 114.2(3) . . . yes
Pd1 N9 C29 176.8(2) . . . yes
N1 C1 N2 104.27(18) . . . yes
Pd1 C1 N2 142.59(18) . . . yes
Pd1 C1 N1 113.14(16) . . . yes
N2 C2 C3 107.4(2) . . . yes
N1 C3 C2 105.9(2) . . . yes
N1 C4 N3 113.0(2) . . . yes
N1 C4 N4 118.9(2) . . . yes
N3 C4 N4 128.1(2) . . . yes
N3 C5 C6 120.7(2) . . . yes
C5 C6 C7 117.7(2) . . . no
N4 C7 C6 122.7(2) . . . yes
N2 C8 C13 119.6(2) . . . yes
N2 C8 C9 118.8(2) . . . yes
C9 C8 C13 121.5(2) . . . no
C8 C9 C10 118.9(2) . . . no
C9 C10 C11 121.1(2) . . . no
C10 C11 C14 119.8(3) . . . no
C10 C11 C12 118.7(3) . . . no
C12 C11 C14 121.4(3) . . . no
C11 C12 C13 121.3(3) . . . no
C8 C13 C12 118.6(2) . . . no
N5 C15 N6 104.9(2) . . . yes
Pd1 C15 N5 125.13(17) . . . yes
Pd1 C15 N6 129.99(16) . . . yes
N5 C16 C17 106.7(2) . . . yes
N6 C17 C16 107.1(2) . . . yes
N5 C18 N8 115.4(2) . . . yes
N5 C18 N7 116.2(2) . . . yes
N7 C18 N8 128.4(3) . . . yes
N7 C19 C20 122.5(3) . . . yes
C19 C20 C21 116.3(3) . . . no
N8 C21 C20 123.4(3) . . . yes
N6 C22 C27 119.0(2) . . . yes
N6 C22 C23 120.3(2) . . . yes
C23 C22 C27 120.7(2) . . . no
C22 C23 C24 119.2(2) . . . no
C23 C24 C25 121.4(3) . . . no
C26 C25 C28 120.8(3) . . . no
C24 C25 C26 118.1(2) . . . no
C24 C25 C28 121.1(3) . . . no
C25 C26 C27 121.4(2) . . . no
C22 C27 C26 119.1(2) . . . no
N9 C29 C30 178.5(3) . . . yes
N2 C2 H21 126.00 . . . no
C3 C2 H21 126.00 . . . no
C2 C3 H31 127.00 . . . no
N1 C3 H31 127.00 . . . no
C6 C5 H51 120.00 . . . no
N3 C5 H51 120.00 . . . no
C7 C6 H61 121.00 . . . no
C5 C6 H61 121.00 . . . no
N4 C7 H71 119.00 . . . no
C6 C7 H71 119.00 . . . no
C10 C9 H91 121.00 . . . no
C8 C9 H91 121.00 . . . no
C9 C10 H101 119.00 . . . no
C11 C10 H101 119.00 . . . no
C11 C12 H121 119.00 . . . no
C13 C12 H121 119.00 . . . no
C12 C13 H131 121.00 . . . no
C8 C13 H131 121.00 . . . no
H141 C14 H143 110.00 . . . no
H141 C14 H142 109.00 . . . no
C11 C14 H141 109.00 . . . no
C11 C14 H142 109.00 . . . no
C11 C14 H143 110.00 . . . no
H142 C14 H143 109.00 . . . no
C17 C16 H161 127.00 . . . no
N5 C16 H161 127.00 . . . no
N6 C17 H171 126.00 . . . no
C16 C17 H171 126.00 . . . no
C20 C19 H191 119.00 . . . no
N7 C19 H191 119.00 . . . no
C19 C20 H201 122.00 . . . no
C21 C20 H201 122.00 . . . no
N8 C21 H211 118.00 . . . no
C20 C21 H211 118.00 . . . no
C24 C23 H231 120.00 . . . no
C22 C23 H231 120.00 . . . no
C25 C24 H241 119.00 . . . no
C23 C24 H241 119.00 . . . no
C25 C26 H261 119.00 . . . no
C27 C26 H261 119.00 . . . no
C22 C27 H271 120.00 . . . no
C26 C27 H271 120.00 . . . no
C25 C28 H283 109.00 . . . no
C25 C28 H281 109.00 . . . no
C25 C28 H282 109.00 . . . no
H282 C28 H283 109.00 . . . no
H281 C28 H282 110.00 . . . no
H281 C28 H283 109.00 . . . no
H302 C30 H303 109.00 . . . no
C29 C30 H301 109.00 . . . no
C29 C30 H302 110.00 . . . no
C29 C30 H303 109.00 . . . no
H301 C30 H302 109.00 . . . no
H301 C30 H303 110.00 . . . no


# End of Crystallographic Information File

####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 1862620'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 F2 N8 Pd, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C26 H18 F14 N8 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         876.82
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.8636(4)
_cell_length_b                   12.5184(7)
_cell_length_c                   16.0803(9)
_cell_angle_alpha                75.862(2)
_cell_angle_beta                 77.486(2)
_cell_angle_gamma                76.016(2)
_cell_volume                     1468.45(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      4.735
_cell_measurement_theta_max      57.06
_cell_special_details            
;
;

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.867
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
;
Numerical Mu From Formula
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_T_max  0.9510

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffraction operator		I. Cisarova
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Photon detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            7447
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7447
# number of observed reflections (> n sig(I))
_reflns_number_gt                6795
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0217P)²+1.1104P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7447
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.079

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.56220(2) 0.64770(2) 0.69404(2) 1.000 0.0113(1) d . . .
P1 P Uani 1.03618(8) 0.41189(6) 0.82591(4) 1.000 0.0208(2) d . . .
P2 P Uani 1.15484(7) 0.74482(5) 0.52179(4) 1.000 0.0192(2) d . . .
F1 F Uani 0.5413(2) 1.04148(11) 0.79698(9) 1.000 0.0296(5) d . . .
F2 F Uani 0.2670(2) 0.88508(13) 0.95905(10) 1.000 0.0372(5) d . . .
N1 N Uani 0.6295(2) 0.84371(14) 0.57404(11) 1.000 0.0142(5) d . . .
N2 N Uani 0.6437(2) 0.87763(14) 0.69646(11) 1.000 0.0140(5) d . . .
N3 N Uani 0.6521(2) 0.66316(14) 0.55874(11) 1.000 0.0136(5) d . . .
F3 F Uani 1.09108(19) 0.40858(13) 0.91642(9) 1.000 0.0294(5) d . . .
F4 F Uani 0.9638(2) 0.29753(13) 0.86843(11) 1.000 0.0376(5) d . . .
N4 N Uani 0.6753(2) 0.81138(16) 0.43339(12) 1.000 0.0185(5) d . . .
F5 F Uani 0.9791(2) 0.41324(19) 0.73677(10) 1.000 0.0523(7) d . . .
N5 N Uani 0.4331(2) 0.54769(15) 0.86573(11) 1.000 0.0141(5) d . . .
N6 N Uani 0.3186(2) 0.72212(15) 0.86079(11) 1.000 0.0149(5) d . . .
F6 F Uani 1.1083(2) 0.52474(15) 0.78567(11) 1.000 0.0479(6) d . . .
F7 F Uani 0.84316(17) 0.48264(12) 0.85674(9) 1.000 0.0277(4) d . . .
N7 N Uani 0.5633(2) 0.47473(14) 0.74399(11) 1.000 0.0135(5) d . . .
F8 F Uani 1.22782(19) 0.34063(16) 0.79568(11) 1.000 0.0431(6) d . . .
N8 N Uani 0.5231(3) 0.35349(15) 0.88391(12) 1.000 0.0189(5) d . . .
C1 C Uani 0.6067(3) 0.80137(17) 0.66051(13) 1.000 0.0125(5) d . . .
C2 C Uani 0.6772(3) 0.94792(17) 0.55499(14) 1.000 0.0173(6) d . . .
C3 C Uani 0.6843(3) 0.97002(17) 0.63128(14) 1.000 0.0173(6) d . . .
C4 C Uani 0.6521(3) 0.77041(17) 0.51716(13) 1.000 0.0141(6) d . . .
C5 C Uani 0.6839(3) 0.58909(19) 0.50659(14) 1.000 0.0186(6) d . . .
C6 C Uani 0.7148(3) 0.6222(2) 0.41737(14) 1.000 0.0215(7) d . . .
C7 C Uani 0.7070(3) 0.7348(2) 0.38355(14) 1.000 0.0216(7) d . . .
C8 C Uani 0.6800(3) 0.85599(18) 0.78292(13) 1.000 0.0159(6) d . . .
C9 C Uani 0.6317(3) 0.93906(19) 0.83147(15) 1.000 0.0217(7) d . . .
C10 C Uani 0.6735(4) 0.9206(2) 0.91315(16) 1.000 0.0297(8) d . . .
C11 C Uani 0.7640(4) 0.8161(2) 0.94824(16) 1.000 0.0296(8) d . . .
C12 C Uani 0.8152(3) 0.7316(2) 0.90063(15) 1.000 0.0258(7) d . . .
C13 C Uani 0.7761(3) 0.75180(18) 0.81758(14) 1.000 0.0181(6) d . . .
C14 C Uani 0.4295(3) 0.65057(17) 0.81317(13) 1.000 0.0137(6) d . . .
C15 C Uani 0.3287(3) 0.55375(19) 0.94623(13) 1.000 0.0175(6) d . . .
C16 C Uani 0.2580(3) 0.66254(19) 0.94371(13) 1.000 0.0177(6) d . . .
C17 C Uani 0.5113(3) 0.45180(17) 0.83062(14) 1.000 0.0142(6) d . . .
C18 C Uani 0.6354(3) 0.38429(18) 0.70811(14) 1.000 0.0182(6) d . . .
C19 C Uani 0.6501(3) 0.27684(19) 0.75770(15) 1.000 0.0220(6) d . . .
C20 C Uani 0.5937(3) 0.26550(18) 0.84602(15) 1.000 0.0216(7) d . . .
C21 C Uani 0.2439(3) 0.83705(18) 0.82899(14) 1.000 0.0176(6) d . . .
C22 C Uani 0.2145(3) 0.9167(2) 0.87989(16) 1.000 0.0246(7) d . . .
C23 C Uani 0.1341(4) 1.0261(2) 0.8531(2) 1.000 0.0376(9) d . . .
C24 C Uani 0.0827(4) 1.0578(2) 0.7723(2) 1.000 0.0407(9) d . . .
C25 C Uani 0.1094(3) 0.9803(2) 0.72041(18) 1.000 0.0337(8) d . . .
C26 C Uani 0.1880(3) 0.8691(2) 0.74896(15) 1.000 0.0239(7) d . . .
F9 F Uani 1.0658(2) 0.66753(15) 0.48532(13) 1.000 0.0465(6) d . . .
F10 F Uani 1.2704(2) 0.63531(12) 0.57256(12) 1.000 0.0390(5) d . . .
F11 F Uani 1.2487(2) 0.82163(12) 0.55658(9) 1.000 0.0290(4) d . . .
F12 F Uani 1.0429(2) 0.85455(13) 0.46941(10) 1.000 0.0367(5) d . . .
F13 F Uani 1.00171(19) 0.74681(14) 0.60379(10) 1.000 0.0370(5) d . . .
F14 F Uani 1.3102(2) 0.74437(15) 0.43843(10) 1.000 0.0398(5) d . . .
H2 H Uiso 0.70022 0.99416 0.49906 1.000 0.0210 c RU . .
H3 H Uiso 0.71170 1.03600 0.63989 1.000 0.0210 c RU . .
H5 H Uiso 0.68520 0.51198 0.53186 1.000 0.0220 c RU . .
H6 H Uiso 0.74037 0.56920 0.38071 1.000 0.0260 c RU . .
H7 H Uiso 0.72491 0.75954 0.32213 1.000 0.0260 c RU . .
H10 H Uiso 0.64040 0.97922 0.94505 1.000 0.0360 c RU . .
H11 H Uiso 0.79136 0.80197 1.00514 1.000 0.0360 c RU . .
H12 H Uiso 0.87731 0.65964 0.92509 1.000 0.0310 c RU . .
H13 H Uiso 0.81483 0.69458 0.78434 1.000 0.0220 c RU . .
H15 H Uiso 0.31098 0.49291 0.99366 1.000 0.0210 c RU . .
H16 H Uiso 0.18062 0.69395 0.98967 1.000 0.0210 c RU . .
H18 H Uiso 0.67732 0.39461 0.64724 1.000 0.0220 c RU . .
H19 H Uiso 0.69730 0.21295 0.73184 1.000 0.0260 c RU . .
H20 H Uiso 0.60555 0.19211 0.88140 1.000 0.0260 c RU . .
H23 H Uiso 0.11408 1.07909 0.88934 1.000 0.0450 c RU . .
H24 H Uiso 0.02850 1.13373 0.75226 1.000 0.0490 c RU . .
H25 H Uiso 0.07388 1.00319 0.66486 1.000 0.0410 c RU . .
H26 H Uiso 0.20330 0.81530 0.71388 1.000 0.0290 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.1130(17) . . yes
Pd1 N7 2.1162(18) . . yes
Pd1 C1 1.962(2) . . yes
Pd1 C14 1.977(2) . . yes
P1 F8 1.5962(19) . . yes
P1 F7 1.6040(16) . . yes
P1 F3 1.5939(16) . . yes
P1 F4 1.6087(18) . . yes
P1 F5 1.5874(17) . . yes
P1 F6 1.5867(19) . . yes
P2 F11 1.6022(17) . . yes
P2 F12 1.5946(17) . . yes
P2 F10 1.5951(17) . . yes
P2 F9 1.5978(19) . . yes
P2 F14 1.6063(17) . . yes
P2 F13 1.5820(17) . . yes
F1 C9 1.356(3) . . yes
F2 C22 1.360(3) . . yes
N1 C4 1.404(3) . . yes
N1 C1 1.351(3) . . yes
N1 C2 1.389(3) . . yes
N2 C3 1.407(3) . . yes
N2 C8 1.428(3) . . yes
N2 C1 1.344(3) . . yes
N3 C4 1.346(3) . . yes
N3 C5 1.343(3) . . yes
N4 C7 1.340(3) . . yes
N4 C4 1.309(3) . . yes
N5 C14 1.355(3) . . yes
N5 C15 1.383(3) . . yes
N5 C17 1.401(3) . . yes
N6 C16 1.404(3) . . yes
N6 C21 1.428(3) . . yes
N6 C14 1.348(3) . . yes
N7 C17 1.343(3) . . yes
N7 C18 1.343(3) . . yes
N8 C17 1.312(3) . . yes
N8 C20 1.334(3) . . yes
C2 C3 1.337(3) . . no
C5 C6 1.377(3) . . no
C6 C7 1.373(3) . . no
C8 C13 1.391(3) . . no
C8 C9 1.383(3) . . no
C9 C10 1.374(4) . . no
C10 C11 1.378(4) . . no
C11 C12 1.387(3) . . no
C12 C13 1.385(3) . . no
C15 C16 1.335(3) . . no
C18 C19 1.378(3) . . no
C19 C20 1.376(3) . . no
C21 C22 1.387(3) . . no
C21 C26 1.385(3) . . no
C22 C23 1.368(4) . . no
C23 C24 1.381(4) . . no
C24 C25 1.379(4) . . no
C25 C26 1.388(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N7 105.87(7) . . . yes
N3 Pd1 C1 78.28(8) . . . yes
N3 Pd1 C14 167.87(8) . . . yes
N7 Pd1 C1 167.37(8) . . . yes
N7 Pd1 C14 78.78(8) . . . yes
C1 Pd1 C14 99.62(9) . . . yes
F5 P1 F8 90.05(10) . . . yes
F6 P1 F7 90.50(9) . . . yes
F6 P1 F8 89.92(10) . . . yes
F7 P1 F8 179.56(10) . . . yes
F3 P1 F4 89.25(9) . . . yes
F3 P1 F5 178.80(10) . . . yes
F3 P1 F6 89.70(9) . . . yes
F3 P1 F7 89.67(8) . . . yes
F3 P1 F8 90.24(9) . . . yes
F4 P1 F5 89.59(10) . . . yes
F4 P1 F6 178.94(10) . . . yes
F4 P1 F7 89.41(9) . . . yes
F4 P1 F8 90.17(10) . . . yes
F5 P1 F6 91.47(10) . . . yes
F5 P1 F7 90.03(9) . . . yes
F13 P2 F14 179.32(10) . . . yes
F12 P2 F14 89.18(9) . . . yes
F10 P2 F11 89.53(8) . . . yes
F10 P2 F12 178.77(10) . . . yes
F9 P2 F10 90.11(9) . . . yes
F9 P2 F11 178.52(10) . . . yes
F9 P2 F12 90.08(9) . . . yes
F9 P2 F13 90.89(10) . . . yes
F9 P2 F14 89.62(10) . . . yes
F12 P2 F13 90.36(9) . . . yes
F11 P2 F12 90.25(9) . . . yes
F10 P2 F13 90.85(9) . . . yes
F10 P2 F14 89.61(9) . . . yes
F11 P2 F13 90.55(9) . . . yes
F11 P2 F14 88.95(9) . . . yes
C1 N1 C2 111.31(17) . . . yes
C2 N1 C4 127.49(18) . . . yes
C1 N1 C4 118.49(17) . . . yes
C1 N2 C3 109.75(17) . . . yes
C1 N2 C8 124.40(18) . . . yes
C3 N2 C8 124.13(18) . . . yes
Pd1 N3 C4 112.68(13) . . . yes
Pd1 N3 C5 131.56(15) . . . yes
C4 N3 C5 114.98(18) . . . yes
C4 N4 C7 114.7(2) . . . yes
C14 N5 C15 111.78(18) . . . yes
C14 N5 C17 119.20(17) . . . yes
C15 N5 C17 128.07(19) . . . yes
C14 N6 C16 109.88(18) . . . yes
C14 N6 C21 126.15(18) . . . yes
C16 N6 C21 122.93(18) . . . yes
C17 N7 C18 114.94(18) . . . yes
Pd1 N7 C17 112.52(14) . . . yes
Pd1 N7 C18 131.27(14) . . . yes
C17 N8 C20 114.97(19) . . . yes
Pd1 C1 N2 139.25(15) . . . yes
Pd1 C1 N1 114.78(15) . . . yes
N1 C1 N2 105.38(18) . . . yes
N1 C2 C3 106.10(19) . . . yes
N2 C3 C2 107.42(19) . . . yes
N1 C4 N3 113.01(17) . . . yes
N1 C4 N4 118.44(19) . . . yes
N3 C4 N4 128.5(2) . . . yes
N3 C5 C6 121.6(2) . . . yes
C5 C6 C7 117.3(2) . . . no
N4 C7 C6 122.9(2) . . . yes
C9 C8 C13 118.7(2) . . . no
N2 C8 C9 121.4(2) . . . yes
N2 C8 C13 119.80(19) . . . yes
F1 C9 C8 118.8(2) . . . yes
C8 C9 C10 121.8(2) . . . no
F1 C9 C10 119.4(2) . . . yes
C9 C10 C11 119.2(2) . . . no
C10 C11 C12 120.1(2) . . . no
C11 C12 C13 120.2(2) . . . no
C8 C13 C12 119.9(2) . . . no
Pd1 C14 N5 114.10(15) . . . yes
N5 C14 N6 104.74(17) . . . yes
Pd1 C14 N6 140.83(16) . . . yes
N5 C15 C16 105.97(19) . . . yes
N6 C16 C15 107.60(19) . . . yes
N7 C17 N8 128.5(2) . . . yes
N5 C17 N8 117.98(19) . . . yes
N5 C17 N7 113.51(18) . . . yes
N7 C18 C19 121.4(2) . . . yes
C18 C19 C20 117.6(2) . . . no
N8 C20 C19 122.6(2) . . . yes
N6 C21 C22 120.8(2) . . . yes
C22 C21 C26 118.9(2) . . . no
N6 C21 C26 120.2(2) . . . yes
F2 C22 C23 118.9(2) . . . yes
F2 C22 C21 119.0(2) . . . yes
C21 C22 C23 122.1(2) . . . no
C22 C23 C24 118.6(2) . . . no
C23 C24 C25 120.6(2) . . . no
C24 C25 C26 120.3(2) . . . no
C21 C26 C25 119.5(2) . . . no
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
N3 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C7 C6 H6 121.00 . . . no
C5 C6 H6 121.00 . . . no
N4 C7 H7 119.00 . . . no
C6 C7 H7 119.00 . . . no
C11 C10 H10 120.00 . . . no
C9 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C8 C13 H13 120.00 . . . no
C16 C15 H15 127.00 . . . no
N5 C15 H15 127.00 . . . no
N6 C16 H16 126.00 . . . no
C15 C16 H16 126.00 . . . no
N7 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C20 C19 H19 121.00 . . . no
C18 C19 H19 121.00 . . . no
N8 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C24 C23 H23 121.00 . . . no
C22 C23 H23 121.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C26 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C21 C26 H26 120.00 . . . no

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
N7 Pd1 N3 C5 8.5(2) . . . . no
C1 Pd1 N3 C5 176.2(2) . . . . no
C1 Pd1 C14 N6 30.5(3) . . . . no
N3 Pd1 C1 N1 13.65(16) . . . . no
C14 Pd1 C1 N1 -154.19(17) . . . . no
N3 Pd1 C1 N2 -155.8(3) . . . . no
C14 Pd1 C1 N2 36.3(3) . . . . no
C1 Pd1 N3 C4 -14.65(16) . . . . no
N7 Pd1 C14 N6 -162.3(3) . . . . no
N3 Pd1 N7 C17 178.97(15) . . . . no
C14 Pd1 N7 C18 -178.8(2) . . . . no
C14 Pd1 N7 C17 -12.56(16) . . . . no
C1 Pd1 C14 N5 -157.50(17) . . . . no
N7 Pd1 N3 C4 177.64(15) . . . . no
N3 Pd1 N7 C18 12.8(2) . . . . no
N7 Pd1 C14 N5 9.76(16) . . . . no
C2 N1 C1 N2 -1.3(2) . . . . no
C2 N1 C1 Pd1 -174.21(15) . . . . no
C1 N1 C4 N4 -179.6(2) . . . . no
C4 N1 C1 Pd1 -11.5(3) . . . . no
C4 N1 C2 C3 -160.7(2) . . . . no
C4 N1 C1 N2 161.44(19) . . . . no
C2 N1 C4 N4 -20.0(3) . . . . no
C1 N1 C4 N3 -1.6(3) . . . . no
C2 N1 C4 N3 158.0(2) . . . . no
C1 N1 C2 C3 0.2(3) . . . . no
C8 N2 C1 N1 -163.60(19) . . . . no
C3 N2 C1 Pd1 172.0(2) . . . . no
C1 N2 C3 C2 -1.9(3) . . . . no
C8 N2 C1 Pd1 6.5(4) . . . . no
C1 N2 C8 C9 -147.4(2) . . . . no
C1 N2 C8 C13 36.9(3) . . . . no
C8 N2 C3 C2 163.7(2) . . . . no
C3 N2 C8 C13 -126.6(2) . . . . no
C3 N2 C1 N1 1.9(2) . . . . no
C3 N2 C8 C9 49.1(3) . . . . no
Pd1 N3 C5 C6 169.26(17) . . . . no
C5 N3 C4 N4 1.5(4) . . . . no
C5 N3 C4 N1 -176.22(19) . . . . no
C4 N3 C5 C6 0.3(3) . . . . no
Pd1 N3 C4 N4 -169.5(2) . . . . no
Pd1 N3 C4 N1 12.7(2) . . . . no
C7 N4 C4 N3 -1.7(4) . . . . no
C7 N4 C4 N1 176.0(2) . . . . no
C4 N4 C7 C6 -0.1(3) . . . . no
C17 N5 C14 Pd1 -6.2(3) . . . . no
C17 N5 C14 N6 168.64(19) . . . . no
C15 N5 C14 Pd1 -175.92(15) . . . . no
C15 N5 C14 N6 -1.1(2) . . . . no
C15 N5 C17 N8 -16.3(4) . . . . no
C15 N5 C17 N7 162.9(2) . . . . no
C14 N5 C15 C16 0.3(3) . . . . no
C14 N5 C17 N7 -5.0(3) . . . . no
C14 N5 C17 N8 175.8(2) . . . . no
C17 N5 C15 C16 -168.4(2) . . . . no
C21 N6 C14 Pd1 5.5(4) . . . . no
C21 N6 C14 N5 -167.00(19) . . . . no
C16 N6 C14 N5 1.5(2) . . . . no
C14 N6 C16 C15 -1.4(3) . . . . no
C16 N6 C21 C22 47.3(3) . . . . no
C16 N6 C14 Pd1 174.0(2) . . . . no
C14 N6 C21 C26 39.1(3) . . . . no
C21 N6 C16 C15 167.5(2) . . . . no
C16 N6 C21 C26 -128.1(2) . . . . no
C14 N6 C21 C22 -145.5(2) . . . . no
Pd1 N7 C17 N5 12.8(2) . . . . no
C18 N7 C17 N5 -178.65(19) . . . . no
Pd1 N7 C17 N8 -168.1(2) . . . . no
Pd1 N7 C18 C19 167.17(17) . . . . no
C17 N7 C18 C19 1.2(3) . . . . no
C18 N7 C17 N8 0.5(4) . . . . no
C20 N8 C17 N7 -1.2(4) . . . . no
C17 N8 C20 C19 0.0(4) . . . . no
C20 N8 C17 N5 178.0(2) . . . . no
N1 C2 C3 N2 1.0(3) . . . . no
N3 C5 C6 C7 -1.8(4) . . . . no
C5 C6 C7 N4 1.6(4) . . . . no
N2 C8 C9 C10 -176.9(2) . . . . no
C13 C8 C9 F1 178.6(2) . . . . no
C13 C8 C9 C10 -1.1(4) . . . . no
N2 C8 C9 F1 2.9(3) . . . . no
N2 C8 C13 C12 178.4(2) . . . . no
C9 C8 C13 C12 2.6(4) . . . . no
F1 C9 C10 C11 179.4(3) . . . . no
C8 C9 C10 C11 -0.9(4) . . . . no
C9 C10 C11 C12 1.3(4) . . . . no
C10 C11 C12 C13 0.2(4) . . . . no
C11 C12 C13 C8 -2.2(4) . . . . no
N5 C15 C16 N6 0.7(3) . . . . no
N7 C18 C19 C20 -2.2(4) . . . . no
C18 C19 C20 N8 1.5(4) . . . . no
N6 C21 C22 F2 3.6(3) . . . . no
N6 C21 C22 C23 -176.3(2) . . . . no
C26 C21 C22 F2 179.1(2) . . . . no
C26 C21 C22 C23 -0.8(4) . . . . no
N6 C21 C26 C25 177.5(2) . . . . no
C22 C21 C26 C25 2.0(4) . . . . no
F2 C22 C23 C24 179.4(3) . . . . no
C21 C22 C23 C24 -0.7(4) . . . . no
C22 C23 C24 C25 1.0(5) . . . . no
C23 C24 C25 C26 0.2(4) . . . . no
C24 C25 C26 C21 -1.7(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F11 0.9500 2.3600 3.116(3) 136.00 2_776 yes
C6 H6 F10 0.9500 2.5000 3.163(3) 127.00 2_766 yes
C7 H7 F8 0.9500 2.4400 3.149(3) 132.00 2_766 yes
C12 H12 F3 0.9500 2.5300 3.173(3) 125.00 2_767 yes
C15 H15 F7 0.9500 2.5000 3.132(2) 124.00 2_667 yes
C16 H16 F2 0.9500 2.5500 2.875(3) 100.00 . yes
C16 H16 F4 0.9500 2.3300 3.233(3) 158.00 2_667 yes
C18 H18 F14 0.9500 2.4400 3.068(3) 123.00 2_766 yes
C26 H26 F11 0.9500 2.4600 3.205(3) 135.00 1_455 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1862621'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 F2 N9 Pd, 2(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H21 F14 N9 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         917.88
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_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                   16.0292(9)
_cell_length_b                   11.2624(8)
_cell_length_c                   18.3984(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                90
_cell_volume                     3288.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      4.434
_cell_measurement_theta_max      54.90
_cell_special_details            
;
;

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.034
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.780
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
;
Numerical Mu From Formula
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.7480
_exptl_absorpt_correction_T_max  0.9740

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffraction operator		I. Cisarova
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Photon detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            54110
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7553
# number of observed reflections (> n sig(I))
_reflns_number_gt                6009
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0329P)²+4.5450P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7553
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.082

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.23479(2) 0.51650(2) 0.51303(2) 1.000 0.0179(1) d . . .
P1 P Uani 0.59669(5) 0.07088(7) 0.37769(5) 1.000 0.0308(2) d . . .
P2 P Uani 0.15195(6) 0.84888(8) 0.31830(5) 1.000 0.0348(3) d . . .
F1 F Uani 0.35449(13) 0.18851(19) 0.23360(11) 1.000 0.0508(7) d . . .
F2 F Uani 0.05105(12) 0.03748(18) 0.59818(12) 1.000 0.0486(7) d . . .
N1 N Uani 0.07286(14) 0.5613(2) 0.44007(13) 1.000 0.0263(7) d . . .
N2 N Uani 0.12435(14) 0.4439(2) 0.36591(13) 1.000 0.0249(7) d . . .
N3 N Uani 0.14961(14) 0.6391(2) 0.54256(12) 1.000 0.0237(7) d . . .
F3 F Uani 0.61726(18) 0.0452(2) 0.46324(12) 1.000 0.0649(9) d . . .
N4 N Uani 0.00747(15) 0.7001(2) 0.50920(15) 1.000 0.0341(9) d . . .
F4 F Uani 0.59435(13) -0.06911(17) 0.36186(12) 1.000 0.0485(7) d . . .
F5 F Uani 0.57510(16) 0.0942(2) 0.29192(12) 1.000 0.0652(9) d . . .
N5 N Uani 0.38094(13) 0.4154(2) 0.45146(12) 1.000 0.0208(7) d . . .
N6 N Uani 0.30922(14) 0.2733(2) 0.49058(12) 1.000 0.0215(7) d . . .
F6 F Uani 0.59772(13) 0.21088(17) 0.39379(11) 1.000 0.0483(7) d . . .
F7 F Uani 0.49840(14) 0.0662(2) 0.38351(16) 1.000 0.0716(10) d . . .
N7 N Uani 0.35791(14) 0.6189(2) 0.45060(13) 1.000 0.0251(7) d . . .
F8 F Uani 0.69355(13) 0.0741(2) 0.36950(15) 1.000 0.0675(9) d . . .
N8 N Uani 0.47277(15) 0.5371(2) 0.39797(14) 1.000 0.0307(8) d . . .
N9 N Uani 0.31527(14) 0.5392(2) 0.60993(12) 1.000 0.0236(7) d . . .
C1 C Uani 0.14329(16) 0.4982(2) 0.43097(15) 1.000 0.0212(8) d . . .
C2 C Uani 0.04151(18) 0.4728(3) 0.33502(18) 1.000 0.0353(9) d . . .
C3 C Uani 0.00990(18) 0.5459(3) 0.38117(18) 1.000 0.0336(10) d . . .
C4 C Uani 0.07492(17) 0.6381(2) 0.50043(16) 1.000 0.0248(8) d . . .
C5 C Uani 0.1580(2) 0.7144(3) 0.59996(17) 1.000 0.0309(9) d . . .
C6 C Uani 0.0914(2) 0.7840(3) 0.61383(18) 1.000 0.0399(11) d . . .
C7 C Uani 0.0181(2) 0.7740(3) 0.56773(18) 1.000 0.0383(11) d . . .
C8 C Uani 0.18227(18) 0.3767(3) 0.32947(14) 1.000 0.0248(8) d . . .
C9 C Uani 0.24855(18) 0.4360(3) 0.30453(16) 1.000 0.0288(9) d . . .
C10 C Uani 0.3073(2) 0.3724(3) 0.27186(16) 1.000 0.0328(10) d . . .
C11 C Uani 0.2965(2) 0.2516(3) 0.26489(16) 1.000 0.0341(10) d . . .
C12 C Uani 0.2297(2) 0.1920(3) 0.28657(17) 1.000 0.0384(10) d . . .
C13 C Uani 0.1713(2) 0.2554(3) 0.31947(16) 1.000 0.0323(10) d . . .
C14 C Uani 0.31028(16) 0.3922(2) 0.48210(13) 1.000 0.0193(8) d . . .
C15 C Uani 0.42245(17) 0.3101(3) 0.43927(15) 1.000 0.0255(9) d . . .
C16 C Uani 0.37803(17) 0.2214(3) 0.46340(15) 1.000 0.0265(9) d . . .
C17 C Uani 0.40574(16) 0.5314(2) 0.43214(14) 1.000 0.0211(7) d . . .
C18 C Uani 0.38084(18) 0.7286(3) 0.43292(16) 1.000 0.0280(9) d . . .
C19 C Uani 0.45046(19) 0.7470(3) 0.39777(16) 1.000 0.0318(9) d . . .
C20 C Uani 0.49418(19) 0.6484(3) 0.38125(17) 1.000 0.0350(10) d . . .
C21 C Uani 0.24468(16) 0.2088(2) 0.52041(14) 1.000 0.0215(8) d . . .
C22 C Uani 0.21654(18) 0.2485(3) 0.58420(15) 1.000 0.0258(8) d . . .
C23 C Uani 0.15183(19) 0.1886(3) 0.61111(16) 1.000 0.0296(9) d . . .
C24 C Uani 0.11760(18) 0.0913(3) 0.57349(17) 1.000 0.0312(9) d . . .
C25 C Uani 0.14655(19) 0.0471(3) 0.51214(18) 1.000 0.0318(9) d . . .
C26 C Uani 0.21140(18) 0.1072(2) 0.48517(16) 1.000 0.0261(8) d . . .
C27 C Uani 0.35571(18) 0.5625(3) 0.66333(16) 1.000 0.0266(9) d . . .
C28 C Uani 0.4066(2) 0.5939(3) 0.73209(17) 1.000 0.0421(11) d . . .
F9 F Uani 0.06230(15) 0.7950(2) 0.28659(13) 1.000 0.0642(8) d . . .
F10 F Uani 0.14611(18) 0.7979(2) 0.39740(12) 1.000 0.0745(9) d . . .
F11 F Uani 0.24160(13) 0.9069(2) 0.34812(12) 1.000 0.0547(8) d . . .
F12 F Uani 0.15899(16) 0.9055(2) 0.23913(11) 1.000 0.0601(8) d . . .
F13 F Uani 0.19588(19) 0.7315(2) 0.29634(18) 1.000 0.0925(11) d . . .
F14 F Uani 0.10837(13) 0.96990(18) 0.33816(12) 1.000 0.0479(7) d . . .
H01D H Uiso 0.37311 0.58463 0.77240 1.000 0.0630 c RU . .
H2 H Uiso 0.01317 0.44500 0.28939 1.000 0.0420 c RU . .
H01J H Uiso 0.45591 0.54160 0.74041 1.000 0.0630 c RU . .
H3 H Uiso -0.04470 0.58050 0.37493 1.000 0.0400 c RU . .
H5 H Uiso 0.21035 0.71950 0.63116 1.000 0.0370 c RU . .
H6 H Uiso 0.09662 0.83714 0.65430 1.000 0.0480 c RU . .
H7 H Uiso -0.02834 0.82136 0.57699 1.000 0.0460 c RU . .
H9 H Uiso 0.25366 0.51967 0.30981 1.000 0.0350 c RU . .
H10 H Uiso 0.35353 0.41105 0.25480 1.000 0.0390 c RU . .
H12 H Uiso 0.22360 0.10878 0.27914 1.000 0.0460 c RU . .
H13 H Uiso 0.12435 0.21633 0.33504 1.000 0.0390 c RU . .
H15 H Uiso 0.47280 0.30263 0.41786 1.000 0.0310 c RU . .
H16 H Uiso 0.39071 0.13903 0.46231 1.000 0.0320 c RU . .
H18 H Uiso 0.34861 0.79481 0.44480 1.000 0.0340 c RU . .
H19 H Uiso 0.46726 0.82459 0.38560 1.000 0.0380 c RU . .
H20 H Uiso 0.54203 0.65908 0.35675 1.000 0.0420 c RU . .
H22 H Uiso 0.24146 0.31632 0.60919 1.000 0.0310 c RU . .
H23 H Uiso 0.13169 0.21437 0.65465 1.000 0.0360 c RU . .
H25 H Uiso 0.12286 -0.02269 0.48873 1.000 0.0380 c RU . .
H26 H Uiso 0.23278 0.07885 0.44279 1.000 0.0310 c RU . .
H28 H Uiso 0.42522 0.67650 0.72994 1.000 0.0630 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.067(2) . . yes
Pd1 N9 2.065(2) . . yes
Pd1 C1 1.963(3) . . yes
Pd1 C14 1.985(2) . . yes
P1 F3 1.589(2) . . yes
P1 F4 1.603(2) . . yes
P1 F5 1.590(2) . . yes
P1 F6 1.604(2) . . yes
P1 F7 1.595(2) . . yes
P1 F8 1.581(2) . . yes
P2 F9 1.594(3) . . yes
P2 F10 1.579(2) . . yes
P2 F11 1.604(2) . . yes
P2 F12 1.608(2) . . yes
P2 F13 1.577(3) . . yes
P2 F14 1.597(2) . . yes
F1 C11 1.360(4) . . yes
F2 C24 1.359(4) . . yes
N1 C3 1.385(4) . . yes
N1 C1 1.364(3) . . yes
N1 C4 1.404(4) . . yes
N2 C2 1.408(4) . . yes
N2 C1 1.341(4) . . yes
N2 C8 1.435(4) . . yes
N3 C5 1.346(4) . . yes
N3 C4 1.332(4) . . yes
N4 C4 1.316(4) . . yes
N4 C7 1.353(4) . . yes
N5 C17 1.425(3) . . yes
N5 C14 1.359(3) . . yes
N5 C15 1.393(4) . . yes
N6 C16 1.401(4) . . yes
N6 C14 1.349(3) . . yes
N6 C21 1.435(3) . . yes
N7 C17 1.322(3) . . yes
N7 C18 1.342(4) . . yes
N8 C20 1.347(4) . . yes
N8 C17 1.320(4) . . yes
N9 C27 1.130(4) . . yes
C2 C3 1.333(5) . . no
C5 C6 1.377(5) . . no
C6 C7 1.354(5) . . no
C8 C9 1.386(4) . . no
C8 C13 1.386(5) . . no
C9 C10 1.385(4) . . no
C10 C11 1.375(5) . . no
C11 C12 1.370(5) . . no
C12 C13 1.382(5) . . no
C15 C16 1.338(4) . . no
C18 C19 1.381(4) . . no
C19 C20 1.370(5) . . no
C21 C22 1.389(4) . . no
C21 C26 1.385(3) . . no
C22 C23 1.386(4) . . no
C23 C24 1.369(5) . . no
C24 C25 1.372(4) . . no
C25 C26 1.389(4) . . no
C27 C28 1.450(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H01J 0.9800 . . no
C28 H28 0.9800 . . no
C28 H01D 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 N9 92.66(9) . . . yes
N3 Pd1 C1 79.76(10) . . . yes
N3 Pd1 C14 176.28(10) . . . yes
N9 Pd1 C1 170.50(10) . . . yes
N9 Pd1 C14 90.14(9) . . . yes
C1 Pd1 C14 97.20(10) . . . yes
F4 P1 F5 89.19(12) . . . yes
F4 P1 F6 179.21(12) . . . yes
F4 P1 F7 88.94(12) . . . yes
F4 P1 F8 90.21(12) . . . yes
F5 P1 F6 90.92(12) . . . yes
F5 P1 F7 89.54(15) . . . yes
F5 P1 F8 88.98(14) . . . yes
F6 P1 F7 90.28(12) . . . yes
F6 P1 F8 90.58(12) . . . yes
F7 P1 F8 178.30(15) . . . yes
F3 P1 F4 89.85(12) . . . yes
F3 P1 F5 178.88(13) . . . yes
F3 P1 F6 90.04(12) . . . yes
F3 P1 F7 89.88(15) . . . yes
F3 P1 F8 91.60(15) . . . yes
F10 P2 F14 90.88(13) . . . yes
F11 P2 F12 88.60(13) . . . yes
F11 P2 F13 91.05(14) . . . yes
F11 P2 F14 88.49(12) . . . yes
F12 P2 F13 90.58(15) . . . yes
F12 P2 F14 87.54(12) . . . yes
F13 P2 F14 178.07(15) . . . yes
F9 P2 F14 90.45(12) . . . yes
F10 P2 F11 89.91(13) . . . yes
F10 P2 F12 177.85(13) . . . yes
F9 P2 F10 91.86(14) . . . yes
F9 P2 F11 177.95(13) . . . yes
F9 P2 F12 89.60(13) . . . yes
F9 P2 F13 89.95(14) . . . yes
F10 P2 F13 90.99(15) . . . yes
C1 N1 C3 111.3(2) . . . yes
C1 N1 C4 119.3(2) . . . yes
C3 N1 C4 129.1(2) . . . yes
C1 N2 C8 125.3(2) . . . yes
C2 N2 C8 124.7(2) . . . yes
C1 N2 C2 109.8(2) . . . yes
Pd1 N3 C4 114.48(17) . . . yes
C4 N3 C5 116.4(2) . . . yes
Pd1 N3 C5 129.0(2) . . . yes
C4 N4 C7 114.2(3) . . . yes
C15 N5 C17 125.7(2) . . . yes
C14 N5 C15 110.3(2) . . . yes
C14 N5 C17 123.9(2) . . . yes
C16 N6 C21 124.8(2) . . . yes
C14 N6 C16 110.5(2) . . . yes
C14 N6 C21 124.7(2) . . . yes
C17 N7 C18 115.8(2) . . . yes
C17 N8 C20 113.9(2) . . . yes
Pd1 N9 C27 173.1(2) . . . yes
Pd1 C1 N1 113.15(18) . . . yes
Pd1 C1 N2 141.8(2) . . . yes
N1 C1 N2 105.0(2) . . . yes
N2 C2 C3 107.9(3) . . . yes
N1 C3 C2 106.0(3) . . . yes
N1 C4 N3 112.7(2) . . . yes
N1 C4 N4 119.7(3) . . . yes
N3 C4 N4 127.7(3) . . . yes
N3 C5 C6 120.6(3) . . . yes
C5 C6 C7 117.6(3) . . . no
N4 C7 C6 123.5(3) . . . yes
N2 C8 C13 120.2(3) . . . yes
N2 C8 C9 118.5(3) . . . yes
C9 C8 C13 121.3(3) . . . no
C8 C9 C10 119.6(3) . . . no
C9 C10 C11 117.9(3) . . . no
C10 C11 C12 123.4(3) . . . no
F1 C11 C10 118.2(3) . . . yes
F1 C11 C12 118.4(3) . . . yes
C11 C12 C13 118.6(3) . . . no
C8 C13 C12 119.1(3) . . . no
Pd1 C14 N5 124.06(17) . . . yes
N5 C14 N6 105.3(2) . . . yes
Pd1 C14 N6 130.48(19) . . . yes
N5 C15 C16 107.1(2) . . . yes
N6 C16 C15 106.8(3) . . . yes
N5 C17 N8 115.9(2) . . . yes
N7 C17 N8 128.8(2) . . . yes
N5 C17 N7 115.3(2) . . . yes
N7 C18 C19 121.2(3) . . . yes
C18 C19 C20 117.0(3) . . . no
N8 C20 C19 123.3(3) . . . yes
C22 C21 C26 120.8(3) . . . no
N6 C21 C22 119.8(2) . . . yes
N6 C21 C26 119.4(2) . . . yes
C21 C22 C23 119.5(3) . . . no
C22 C23 C24 118.4(3) . . . no
F2 C24 C25 119.0(3) . . . yes
C23 C24 C25 123.3(3) . . . no
F2 C24 C23 117.8(3) . . . yes
C24 C25 C26 118.2(3) . . . no
C21 C26 C25 119.6(3) . . . no
N9 C27 C28 179.1(3) . . . yes
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N1 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C6 C5 H5 120.00 . . . no
N3 C5 H5 120.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
N4 C7 H7 118.00 . . . no
C6 C7 H7 118.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C11 C10 H10 121.00 . . . no
C9 C10 H10 121.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 121.00 . . . no
C12 C13 H13 120.00 . . . no
C8 C13 H13 121.00 . . . no
N5 C15 H15 126.00 . . . no
C16 C15 H15 126.00 . . . no
N6 C16 H16 127.00 . . . no
C15 C16 H16 127.00 . . . no
C19 C18 H18 119.00 . . . no
N7 C18 H18 119.00 . . . no
C20 C19 H19 122.00 . . . no
C18 C19 H19 121.00 . . . no
N8 C20 H20 118.00 . . . no
C19 C20 H20 118.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C24 C23 H23 121.00 . . . no
C22 C23 H23 121.00 . . . no
C24 C25 H25 121.00 . . . no
C26 C25 H25 121.00 . . . no
C25 C26 H26 120.00 . . . no
C21 C26 H26 120.00 . . . no
H01J C28 H28 109.00 . . . no
C27 C28 H01D 109.00 . . . no
C27 C28 H01J 109.00 . . . no
C27 C28 H28 110.00 . . . no
H01D C28 H01J 109.00 . . . no
H01D C28 H28 110.00 . . . no

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
N9 Pd1 N3 C4 -167.11(19) . . . . no
N9 Pd1 N3 C5 9.2(3) . . . . no
C1 Pd1 N3 C4 7.12(19) . . . . no
C1 Pd1 N3 C5 -176.6(3) . . . . no
N3 Pd1 C1 N1 -6.61(18) . . . . no
N3 Pd1 C1 N2 172.9(3) . . . . no
C14 Pd1 C1 N1 171.22(18) . . . . no
C14 Pd1 C1 N2 -9.3(3) . . . . no
N9 Pd1 C14 N5 -81.4(2) . . . . no
N9 Pd1 C14 N6 92.9(2) . . . . no
C1 Pd1 C14 N5 104.6(2) . . . . no
C1 Pd1 C14 N6 -81.1(2) . . . . no
C3 N1 C1 Pd1 -179.92(19) . . . . no
C4 N1 C1 Pd1 5.8(3) . . . . no
C3 N1 C1 N2 0.4(3) . . . . no
C4 N1 C1 N2 -173.9(2) . . . . no
C1 N1 C3 C2 -0.1(3) . . . . no
C4 N1 C3 C2 173.5(3) . . . . no
C1 N1 C4 N3 0.3(3) . . . . no
C3 N1 C4 N3 -172.9(3) . . . . no
C1 N1 C4 N4 179.4(2) . . . . no
C3 N1 C4 N4 6.2(4) . . . . no
C2 N2 C8 C13 -73.1(4) . . . . no
C2 N2 C1 Pd1 179.9(3) . . . . no
C8 N2 C1 Pd1 -6.1(5) . . . . no
C2 N2 C1 N1 -0.5(3) . . . . no
C8 N2 C1 N1 173.4(2) . . . . no
C1 N2 C2 C3 0.5(3) . . . . no
C8 N2 C2 C3 -173.5(3) . . . . no
C1 N2 C8 C13 113.9(3) . . . . no
C1 N2 C8 C9 -66.4(4) . . . . no
C2 N2 C8 C9 106.7(3) . . . . no
Pd1 N3 C4 N1 -5.9(3) . . . . no
C5 N3 C4 N1 177.2(2) . . . . no
Pd1 N3 C4 N4 175.1(2) . . . . no
C5 N3 C4 N4 -1.7(4) . . . . no
C4 N3 C5 C6 1.1(4) . . . . no
Pd1 N3 C5 C6 -175.1(2) . . . . no
C7 N4 C4 N1 -177.7(3) . . . . no
C7 N4 C4 N3 1.2(4) . . . . no
C4 N4 C7 C6 -0.1(4) . . . . no
C14 N5 C17 N7 4.4(4) . . . . no
C14 N5 C17 N8 -175.2(2) . . . . no
C15 N5 C17 N7 -178.5(2) . . . . no
C14 N5 C15 C16 -0.9(3) . . . . no
C17 N5 C15 C16 -178.3(2) . . . . no
C15 N5 C14 N6 1.5(3) . . . . no
C17 N5 C14 N6 179.0(2) . . . . no
C15 N5 C14 Pd1 177.03(18) . . . . no
C17 N5 C14 Pd1 -5.5(3) . . . . no
C15 N5 C17 N8 2.0(4) . . . . no
C16 N6 C14 N5 -1.6(3) . . . . no
C21 N6 C14 N5 -179.2(2) . . . . no
C21 N6 C14 Pd1 5.7(4) . . . . no
C16 N6 C21 C26 -43.2(4) . . . . no
C21 N6 C16 C15 178.7(2) . . . . no
C14 N6 C16 C15 1.1(3) . . . . no
C14 N6 C21 C26 134.0(3) . . . . no
C16 N6 C14 Pd1 -176.72(19) . . . . no
C16 N6 C21 C22 136.5(3) . . . . no
C14 N6 C21 C22 -46.3(4) . . . . no
C17 N7 C18 C19 -0.2(4) . . . . no
C18 N7 C17 N8 -0.7(4) . . . . no
C18 N7 C17 N5 179.8(2) . . . . no
C20 N8 C17 N7 0.9(4) . . . . no
C17 N8 C20 C19 -0.3(4) . . . . no
C20 N8 C17 N5 -179.6(2) . . . . no
N2 C2 C3 N1 -0.2(3) . . . . no
N3 C5 C6 C7 -0.2(5) . . . . no
C5 C6 C7 N4 -0.3(5) . . . . no
N2 C8 C9 C10 177.4(3) . . . . no
N2 C8 C13 C12 -177.7(3) . . . . no
C9 C8 C13 C12 2.6(4) . . . . no
C13 C8 C9 C10 -2.9(4) . . . . no
C8 C9 C10 C11 0.7(4) . . . . no
C9 C10 C11 C12 1.9(5) . . . . no
C9 C10 C11 F1 -179.3(3) . . . . no
F1 C11 C12 C13 179.0(3) . . . . no
C10 C11 C12 C13 -2.3(5) . . . . no
C11 C12 C13 C8 -0.1(4) . . . . no
N5 C15 C16 N6 -0.2(3) . . . . no
N7 C18 C19 C20 0.7(4) . . . . no
C18 C19 C20 N8 -0.5(5) . . . . no
N6 C21 C22 C23 177.4(3) . . . . no
C26 C21 C22 C23 -2.8(4) . . . . no
N6 C21 C26 C25 -177.4(3) . . . . no
C22 C21 C26 C25 2.8(4) . . . . no
C21 C22 C23 C24 0.1(5) . . . . no
C22 C23 C24 F2 -176.4(3) . . . . no
C22 C23 C24 C25 2.8(5) . . . . no
F2 C24 C25 C26 176.3(3) . . . . no
C23 C24 C25 C26 -2.9(5) . . . . no
C24 C25 C26 C21 0.0(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F9 0.9500 2.4100 3.278(4) 152.00 2_545 yes
C28 H01J F5 0.9800 2.5300 3.488(4) 167.00 4_555 yes
C6 H6 F2 0.9500 2.5500 2.932(4) 105.00 1_565 yes
C10 H10 F4 0.9500 2.4200 3.171(4) 136.00 2_655 yes
C15 H15 F6 0.9500 2.3500 3.240(4) 156.00 . yes
C16 H16 F7 0.9500 2.5400 3.119(4) 119.00 . yes
C16 H16 F3 0.9500 2.5000 3.289(4) 140.00 3_656 yes
C18 H18 F3 0.9500 2.4800 3.182(4) 131.00 3_666 yes
C19 H19 F4 0.9500 2.4500 3.236(4) 139.00 1_565 yes
C20 H20 F1 0.9500 2.5300 3.462(4) 167.00 2_655 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_js_fs1995_k3_sq
_database_code_depnum_ccdc_archive 'CCDC 1874904'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2018-11-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Cl N8 Pd, F6 P'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H24 Cl F6 N8 P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         759.37
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_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                   13.4023(5)
_cell_length_b                   20.9123(8)
_cell_length_c                   12.4921(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.055(1)
_cell_angle_gamma                90
_cell_volume                     3267.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9563
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.3
_cell_special_details            
;
;

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.104
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.925

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II detector'
_diffrn_detector_type            'Charge-Integrating Pixel Array Detector'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  Multilayer

_diffrn_measurement_device_type  'Bruker Photon II detector'
_diffrn_measurement_method       'φ and ω scans'

# number of measured reflections (redundant set)
_diffrn_reflns_number            143203
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8113
# number of observed reflections (> n sig(I))
_reflns_number_gt                7387
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0231P)²+3.1774P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8113
_refine_ls_number_parameters     445
_refine_ls_number_restraints     113
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.061

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.15985(2) 0.36711(2) 0.53063(2) 1.000 0.0166(1) d . . .
Cl1 Cl Uani 0.18995(4) 0.33439(2) 0.36630(3) 1.000 0.0253(1) d . . .
P1 P Uani 0.19833(4) 0.58648(3) 0.08114(4) 1.000 0.0299(1) d . . .
F1 F Uani 0.28564(18) 0.55471(12) 0.03962(18) 1.000 0.1017(9) d U . .
N1 N Uani 0.02064(12) 0.42722(7) 0.62270(12) 1.000 0.0222(4) d . . .
F2 F Uani 0.11203(10) 0.61936(8) 0.12122(11) 1.000 0.0462(4) d U . .
N2 N Uani 0.15939(12) 0.41107(7) 0.77213(12) 1.000 0.0221(4) d . . .
F3 F Uani 0.1305(6) 0.5255(3) 0.0494(7) 0.643(15) 0.0920(15) d UP A 1
N3 N Uani 0.00466(11) 0.39862(7) 0.44068(12) 1.000 0.0202(4) d . . .
F4 F Uani 0.2692(4) 0.6521(3) 0.1092(5) 0.643(15) 0.0680(11) d UP A 1
N4 N Uani -0.14011(12) 0.45026(8) 0.47419(14) 1.000 0.0273(5) d . . .
F5 F Uani 0.1367(3) 0.6135(3) -0.0467(3) 0.643(15) 0.0411(9) d UP A 1
N5 N Uani 0.33475(11) 0.27681(7) 0.65069(12) 1.000 0.0191(4) d . . .
F6 F Uani 0.2636(5) 0.5634(4) 0.2059(3) 0.643(15) 0.0682(13) d UP A 1
N6 N Uani 0.39851(11) 0.37154(7) 0.65526(12) 1.000 0.0194(4) d . . .
N7 N Uani 0.16018(12) 0.23805(7) 0.58167(13) 1.000 0.0238(4) d . . .
F7 F Uani 0.2790(6) 0.6334(5) 0.1482(11) 0.357(15) 0.079(2) d UP A 2
F8 F Uani 0.1111(8) 0.5318(6) 0.0170(10) 0.357(15) 0.081(2) d UP A 2
N8 N Uani 0.30880(12) 0.16720(7) 0.65883(13) 1.000 0.0223(4) d . . .
F9 F Uani 0.1622(10) 0.6278(5) -0.0273(11) 0.357(15) 0.060(2) d UP A 2
F10 F Uani 0.2300(8) 0.5397(4) 0.1949(7) 0.357(15) 0.0523(17) d UP A 2
C1 C Uani 0.12155(13) 0.40230(8) 0.65779(14) 1.000 0.0199(5) d . . .
C2 C Uani 0.08304(16) 0.44102(10) 0.80747(16) 1.000 0.0291(6) d . . .
C3 C Uani -0.00421(16) 0.45084(10) 0.71429(16) 1.000 0.0286(6) d . . .
C4 C Uani -0.04376(14) 0.42549(8) 0.50640(15) 1.000 0.0212(5) d . . .
C5 C Uani -0.19667(15) 0.44622(10) 0.36129(17) 1.000 0.0292(5) d . . .
C6 C Uani -0.15645(15) 0.41847(10) 0.28521(16) 1.000 0.0281(5) d . . .
C7 C Uani -0.05287(14) 0.39503(9) 0.32857(15) 1.000 0.0250(5) d . . .
C8 C Uani 0.26251(14) 0.39079(9) 0.84963(14) 1.000 0.0216(5) d . . .
C9 C Uani 0.33678(17) 0.43606(10) 0.91096(16) 1.000 0.0312(6) d . . .
C10 C Uani 0.43616(17) 0.41559(11) 0.98391(17) 1.000 0.0356(6) d . . .
C11 C Uani 0.46314(15) 0.35128(11) 0.99659(16) 1.000 0.0311(6) d . . .
C12 C Uani 0.38647(15) 0.30703(10) 0.93656(15) 1.000 0.0261(5) d . . .
C13 C Uani 0.28558(14) 0.32611(9) 0.86345(14) 1.000 0.0222(5) d . . .
C14 C Uani 0.57403(17) 0.33038(15) 1.0724(2) 1.000 0.0488(8) d . . .
C15 C Uani 0.30585(13) 0.33851(8) 0.61991(14) 1.000 0.0182(4) d . . .
C16 C Uani 0.48494(14) 0.33100(9) 0.70975(15) 1.000 0.0230(5) d . . .
C17 C Uani 0.44494(14) 0.27207(9) 0.70673(15) 1.000 0.0224(5) d . . .
C18 C Uani 0.26299(14) 0.22391(8) 0.62883(14) 1.000 0.0195(4) d . . .
C19 C Uani 0.24001(15) 0.11805(9) 0.63525(16) 1.000 0.0249(5) d . . .
C20 C Uani 0.13081(15) 0.12589(9) 0.58381(15) 1.000 0.0250(5) d . . .
C21 C Uani 0.09378(15) 0.18784(9) 0.55870(16) 1.000 0.0255(5) d . . .
C22 C Uani 0.41093(13) 0.43819(8) 0.63399(15) 1.000 0.0197(4) d . . .
C23 C Uani 0.36130(13) 0.46304(8) 0.52438(15) 1.000 0.0206(5) d . . .
C24 C Uani 0.37785(14) 0.52675(8) 0.50416(15) 1.000 0.0224(5) d . . .
C25 C Uani 0.44325(15) 0.56589(9) 0.59138(16) 1.000 0.0241(5) d . . .
C26 C Uani 0.49250(14) 0.53966(9) 0.70023(16) 1.000 0.0250(5) d . . .
C27 C Uani 0.47708(14) 0.47598(9) 0.72232(15) 1.000 0.0231(5) d . . .
C28 C Uani 0.46226(19) 0.63462(9) 0.56838(19) 1.000 0.0350(6) d . . .
H2 H Uiso 0.09168 0.45233 0.88394 1.000 0.0350 c RU . .
H3 H Uiso -0.06949 0.46994 0.71121 1.000 0.0340 c RU . .
H5 H Uiso -0.26714 0.46315 0.33275 1.000 0.0350 c RU . .
H6 H Uiso -0.19828 0.41551 0.20581 1.000 0.0340 c RU . .
H7 H Uiso -0.02248 0.37623 0.27810 1.000 0.0300 c RU . .
H9 H Uiso 0.31971 0.48032 0.90300 1.000 0.0370 c RU . .
H10 H Uiso 0.48717 0.44636 1.02637 1.000 0.0430 c RU . .
H12 H Uiso 0.40318 0.26274 0.94555 1.000 0.0310 c RU . .
H13 H Uiso 0.23337 0.29527 0.82366 1.000 0.0270 c RU . .
H14A H Uiso 0.57549 0.28379 1.08124 1.000 0.0730 c RU . .
H14B H Uiso 0.59287 0.35063 1.14785 1.000 0.0730 c RU . .
H14C H Uiso 0.62560 0.34319 1.03725 1.000 0.0730 c RU . .
H16 H Uiso 0.55805 0.34299 0.74262 1.000 0.0280 c RU . .
H17 H Uiso 0.48423 0.23426 0.73702 1.000 0.0270 c RU . .
H19 H Uiso 0.26758 0.07606 0.65477 1.000 0.0300 c RU . .
H20 H Uiso 0.08339 0.09041 0.56649 1.000 0.0300 c RU . .
H21 H Uiso 0.01899 0.19500 0.52411 1.000 0.0310 c RU . .
H23 H Uiso 0.31665 0.43678 0.46412 1.000 0.0250 c RU . .
H24 H Uiso 0.34393 0.54395 0.42944 1.000 0.0270 c RU . .
H26 H Uiso 0.53747 0.56577 0.76051 1.000 0.0300 c RU . .
H27 H Uiso 0.51136 0.45859 0.79684 1.000 0.0280 c RU . .
H28A H Uiso 0.53708 0.64578 0.61117 1.000 0.0520 c RU . .
H28B H Uiso 0.41545 0.66231 0.59288 1.000 0.0520 c RU . .
H28C H Uiso 0.44663 0.64053 0.48612 1.000 0.0520 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3324(5) . . yes
Pd1 N3 2.0841(15) . . yes
Pd1 C1 1.9784(17) . . yes
Pd1 C15 1.9653(18) . . yes
P1 F7 1.477(11) . . yes
P1 F1 1.586(3) . . yes
P1 F2 1.5740(16) . . yes
P1 F3 1.533(7) . . yes
P1 F4 1.634(6) . . yes
P1 F5 1.614(4) . . yes
P1 F6 1.565(4) . . yes
P1 F10 1.650(8) . . yes
P1 F8 1.626(12) . . yes
P1 F9 1.531(12) . . yes
N1 C1 1.366(2) . . yes
N1 C3 1.392(3) . . yes
N1 C4 1.399(2) . . yes
N2 C1 1.346(2) . . yes
N2 C2 1.400(3) . . yes
N2 C8 1.437(2) . . yes
N3 C4 1.339(2) . . yes
N3 C7 1.336(2) . . yes
N4 C5 1.343(3) . . yes
N4 C4 1.313(3) . . yes
N5 C15 1.362(2) . . yes
N5 C18 1.426(2) . . yes
N5 C17 1.392(2) . . yes
N6 C16 1.399(2) . . yes
N6 C15 1.349(2) . . yes
N6 C22 1.440(2) . . yes
N7 C18 1.323(3) . . yes
N7 C21 1.339(3) . . yes
N8 C19 1.341(3) . . yes
N8 C18 1.326(2) . . yes
C2 C3 1.337(3) . . no
C5 C6 1.378(3) . . no
C6 C7 1.386(3) . . no
C8 C13 1.384(3) . . no
C8 C9 1.388(3) . . no
C9 C10 1.384(3) . . no
C10 C11 1.387(3) . . no
C11 C12 1.386(3) . . no
C11 C14 1.512(3) . . no
C12 C13 1.391(3) . . no
C16 C17 1.339(3) . . no
C19 C20 1.381(3) . . no
C20 C21 1.383(3) . . no
C22 C27 1.388(3) . . no
C22 C23 1.390(2) . . no
C23 C24 1.389(2) . . no
C24 C25 1.393(3) . . no
C25 C28 1.505(3) . . no
C25 C26 1.393(3) . . no
C26 C27 1.390(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 N3 94.18(4) . . . yes
Cl1 Pd1 C1 173.02(5) . . . yes
Cl1 Pd1 C15 87.62(5) . . . yes
N3 Pd1 C1 79.56(7) . . . yes
N3 Pd1 C15 178.19(6) . . . yes
C1 Pd1 C15 98.64(7) . . . yes
F3 P1 F6 93.9(4) . . . yes
F4 P1 F5 88.3(3) . . . yes
F4 P1 F6 88.4(4) . . . yes
F5 P1 F6 176.5(3) . . . yes
F7 P1 F8 175.4(6) . . . yes
F7 P1 F9 93.5(7) . . . yes
F7 P1 F10 89.8(6) . . . yes
F8 P1 F9 91.0(6) . . . yes
F8 P1 F10 85.7(5) . . . yes
F9 P1 F10 176.4(6) . . . yes
F2 P1 F5 89.34(17) . . . yes
F2 P1 F6 91.7(3) . . . yes
F2 P1 F7 90.1(4) . . . yes
F2 P1 F8 89.1(4) . . . yes
F1 P1 F2 178.81(11) . . . yes
F1 P1 F3 90.3(3) . . . yes
F1 P1 F4 89.0(2) . . . yes
F1 P1 F5 89.91(18) . . . yes
F1 P1 F6 89.0(3) . . . yes
F1 P1 F7 89.3(4) . . . yes
F1 P1 F8 91.6(4) . . . yes
F1 P1 F9 89.0(5) . . . yes
F1 P1 F10 92.4(4) . . . yes
F2 P1 F3 90.6(3) . . . yes
F2 P1 F4 90.1(2) . . . yes
F3 P1 F5 89.4(4) . . . yes
F2 P1 F9 90.0(5) . . . yes
F2 P1 F10 88.6(4) . . . yes
F3 P1 F4 177.6(4) . . . yes
C1 N1 C3 111.91(15) . . . yes
C1 N1 C4 119.59(15) . . . yes
C3 N1 C4 128.49(17) . . . yes
C2 N2 C8 123.69(15) . . . yes
C1 N2 C2 110.88(15) . . . yes
C1 N2 C8 125.40(16) . . . yes
C4 N3 C7 116.22(16) . . . yes
Pd1 N3 C7 129.47(13) . . . yes
Pd1 N3 C4 114.31(11) . . . yes
C4 N4 C5 114.77(17) . . . yes
C15 N5 C17 110.61(15) . . . yes
C17 N5 C18 124.16(15) . . . yes
C15 N5 C18 125.22(15) . . . yes
C15 N6 C16 110.66(15) . . . yes
C16 N6 C22 123.10(15) . . . yes
C15 N6 C22 126.09(15) . . . yes
C18 N7 C21 115.20(16) . . . yes
C18 N8 C19 114.30(17) . . . yes
Pd1 C1 N2 142.70(14) . . . yes
N1 C1 N2 103.93(15) . . . yes
Pd1 C1 N1 113.37(11) . . . yes
N2 C2 C3 107.70(17) . . . yes
N1 C3 C2 105.57(19) . . . yes
N1 C4 N3 113.17(16) . . . yes
N3 C4 N4 128.13(17) . . . yes
N1 C4 N4 118.69(17) . . . yes
N4 C5 C6 122.54(19) . . . yes
C5 C6 C7 117.68(17) . . . no
N3 C7 C6 120.64(17) . . . yes
N2 C8 C13 119.34(16) . . . yes
C9 C8 C13 120.92(18) . . . no
N2 C8 C9 119.73(17) . . . yes
C8 C9 C10 118.83(19) . . . no
C9 C10 C11 121.7(2) . . . no
C10 C11 C14 120.6(2) . . . no
C10 C11 C12 118.26(19) . . . no
C12 C11 C14 121.1(2) . . . no
C11 C12 C13 121.38(19) . . . no
C8 C13 C12 118.89(17) . . . no
N5 C15 N6 104.93(15) . . . yes
Pd1 C15 N5 124.93(13) . . . yes
Pd1 C15 N6 129.92(13) . . . yes
N6 C16 C17 106.91(17) . . . yes
N5 C17 C16 106.88(16) . . . yes
N5 C18 N7 115.77(15) . . . yes
N5 C18 N8 115.32(16) . . . yes
N7 C18 N8 128.92(17) . . . yes
N8 C19 C20 122.78(18) . . . yes
C19 C20 C21 116.81(18) . . . no
N7 C21 C20 121.97(19) . . . yes
N6 C22 C23 119.84(15) . . . yes
N6 C22 C27 119.20(15) . . . yes
C23 C22 C27 120.88(16) . . . no
C22 C23 C24 119.12(16) . . . no
C23 C24 C25 121.22(16) . . . no
C26 C25 C28 120.59(18) . . . no
C24 C25 C28 120.93(17) . . . no
C24 C25 C26 118.46(17) . . . no
C25 C26 C27 121.25(17) . . . no
C22 C27 C26 119.06(16) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N1 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C6 C5 H5 119.00 . . . no
N4 C5 H5 119.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
N3 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
C10 C9 H9 121.00 . . . no
C8 C9 H9 121.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C8 C13 H13 121.00 . . . no
C12 C13 H13 121.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C11 C14 H14A 109.00 . . . no
C11 C14 H14B 109.00 . . . no
C11 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C17 C16 H16 127.00 . . . no
N6 C16 H16 127.00 . . . no
N5 C17 H17 127.00 . . . no
C16 C17 H17 127.00 . . . no
C20 C19 H19 119.00 . . . no
N8 C19 H19 119.00 . . . no
C21 C20 H20 122.00 . . . no
C19 C20 H20 122.00 . . . no
C20 C21 H21 119.00 . . . no
N7 C21 H21 119.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C25 C24 H24 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C26 H26 119.00 . . . no
C22 C27 H27 120.00 . . . no
C26 C27 H27 120.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C25 C28 H28A 109.00 . . . no
C25 C28 H28B 109.00 . . . no
C25 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no

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
Cl1 Pd1 N3 C4 -177.04(12) . . . . no
Cl1 Pd1 N3 C7 3.95(16) . . . . no
C1 Pd1 N3 C4 -0.16(12) . . . . no
C1 Pd1 N3 C7 -179.16(17) . . . . no
N3 Pd1 C1 N1 -0.12(13) . . . . no
N3 Pd1 C1 N2 179.3(2) . . . . no
C15 Pd1 C1 N1 179.78(13) . . . . no
C15 Pd1 C1 N2 -0.8(2) . . . . no
Cl1 Pd1 C15 N5 -81.07(14) . . . . no
Cl1 Pd1 C15 N6 92.62(16) . . . . no
C1 Pd1 C15 N5 102.05(15) . . . . no
C1 Pd1 C15 N6 -84.27(17) . . . . no
C3 N1 C1 Pd1 179.28(13) . . . . no
C3 N1 C1 N2 -0.4(2) . . . . no
C4 N1 C1 Pd1 0.4(2) . . . . no
C4 N1 C1 N2 -179.28(15) . . . . no
C1 N1 C3 C2 0.6(2) . . . . no
C4 N1 C3 C2 179.41(18) . . . . no
C1 N1 C4 N3 -0.5(2) . . . . no
C1 N1 C4 N4 -179.32(16) . . . . no
C3 N1 C4 N3 -179.20(17) . . . . no
C3 N1 C4 N4 2.0(3) . . . . no
C2 N2 C1 Pd1 -179.49(18) . . . . no
C2 N2 C1 N1 0.0(2) . . . . no
C8 N2 C1 Pd1 -1.6(3) . . . . no
C8 N2 C1 N1 177.93(16) . . . . no
C1 N2 C2 C3 0.4(2) . . . . no
C8 N2 C2 C3 -177.57(17) . . . . no
C1 N2 C8 C9 116.3(2) . . . . no
C1 N2 C8 C13 -64.8(2) . . . . no
C2 N2 C8 C9 -66.0(3) . . . . no
C2 N2 C8 C13 112.9(2) . . . . no
Pd1 N3 C4 N1 0.38(19) . . . . no
Pd1 N3 C4 N4 179.05(16) . . . . no
C7 N3 C4 N1 179.52(15) . . . . no
C7 N3 C4 N4 -1.8(3) . . . . no
Pd1 N3 C7 C6 179.26(14) . . . . no
C4 N3 C7 C6 0.3(3) . . . . no
C5 N4 C4 N1 -179.61(17) . . . . no
C5 N4 C4 N3 1.8(3) . . . . no
C4 N4 C5 C6 -0.3(3) . . . . no
C17 N5 C15 Pd1 176.03(12) . . . . no
C17 N5 C15 N6 1.04(19) . . . . no
C18 N5 C15 Pd1 -3.8(2) . . . . no
C18 N5 C15 N6 -178.81(15) . . . . no
C15 N5 C17 C16 -0.7(2) . . . . no
C18 N5 C17 C16 179.19(16) . . . . no
C15 N5 C18 N7 -4.7(2) . . . . no
C15 N5 C18 N8 175.36(16) . . . . no
C17 N5 C18 N7 175.47(16) . . . . no
C17 N5 C18 N8 -4.5(2) . . . . no
C16 N6 C15 Pd1 -175.69(13) . . . . no
C16 N6 C15 N5 -1.04(19) . . . . no
C22 N6 C15 Pd1 -0.1(3) . . . . no
C22 N6 C15 N5 174.59(15) . . . . no
C15 N6 C16 C17 0.7(2) . . . . no
C22 N6 C16 C17 -175.11(16) . . . . no
C15 N6 C22 C23 -46.5(3) . . . . no
C15 N6 C22 C27 136.84(19) . . . . no
C16 N6 C22 C23 128.62(19) . . . . no
C16 N6 C22 C27 -48.0(2) . . . . no
C21 N7 C18 N5 178.26(15) . . . . no
C21 N7 C18 N8 -1.8(3) . . . . no
C18 N7 C21 C20 0.6(3) . . . . no
C19 N8 C18 N5 -178.63(15) . . . . no
C19 N8 C18 N7 1.4(3) . . . . no
C18 N8 C19 C20 0.2(3) . . . . no
N2 C2 C3 N1 -0.6(2) . . . . no
N4 C5 C6 C7 -1.0(3) . . . . no
C5 C6 C7 N3 1.0(3) . . . . no
N2 C8 C9 C10 -179.09(18) . . . . no
C13 C8 C9 C10 2.0(3) . . . . no
N2 C8 C13 C12 178.48(16) . . . . no
C9 C8 C13 C12 -2.7(3) . . . . no
C8 C9 C10 C11 0.3(3) . . . . no
C9 C10 C11 C12 -1.9(3) . . . . no
C9 C10 C11 C14 177.0(2) . . . . no
C10 C11 C12 C13 1.3(3) . . . . no
C14 C11 C12 C13 -177.63(19) . . . . no
C11 C12 C13 C8 0.9(3) . . . . no
N6 C16 C17 N5 0.0(2) . . . . no
N8 C19 C20 C21 -1.2(3) . . . . no
C19 C20 C21 N7 0.8(3) . . . . no
N6 C22 C23 C24 -177.22(17) . . . . no
C27 C22 C23 C24 -0.6(3) . . . . no
N6 C22 C27 C26 177.28(17) . . . . no
C23 C22 C27 C26 0.7(3) . . . . no
C22 C23 C24 C25 0.2(3) . . . . no
C23 C24 C25 C26 0.2(3) . . . . no
C23 C24 C25 C28 179.0(2) . . . . no
C24 C25 C26 C27 -0.2(3) . . . . no
C28 C25 C26 C27 -179.0(2) . . . . no
C25 C26 C27 C22 -0.3(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F3 0.9500 2.4700 3.358(8) 155.00 1_556 yes
C2 H2 F8 0.9500 2.3000 3.145(12) 148.00 1_556 yes
C6 H6 F5 0.9500 2.4900 3.156(4) 128.00 3_565 yes
C7 H7 Cl1 0.9500 2.8000 3.364(2) 119.00 . yes
C9 H9 F1 0.9500 2.4700 3.162(3) 130.00 1_556 yes
C16 H16 F4 0.9500 2.3900 3.278(6) 155.00 3_666 yes
C16 H16 F7 0.9500 2.1800 3.111(11) 168.00 3_666 yes
C20 H20 F3 0.9500 2.5300 3.195(7) 127.00 4_555 yes
C23 H23 Cl1 0.9500 2.7300 3.6267(18) 157.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
