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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_cu_cxy0207_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1825616'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N4 Pd, 2(F3 P0.5), C3 H7 N O'
_chemical_formula_sum            'C26 H26 F6 N5 O P Pd'
_chemical_formula_weight         675.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.5861(5)
_cell_length_b                   12.6581(10)
_cell_length_c                   17.1310(14)
_cell_angle_alpha                109.005(3)
_cell_angle_beta                 99.386(3)
_cell_angle_gamma                92.908(4)
_cell_volume                     1323.96(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.236
_cell_measurement_theta_min      2.779
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    6.887
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1379 before and 0.0816 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1293 before and 0.0798 after correction.
 The Ratio of minimum to maximum transmission is 0.51.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 20596 reflections, Rint = 0.0834
 (14272 with I > 3sig(I), Rint = 0.0776)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4324
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.356
_diffrn_reflns_theta_max         65.356
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3376
_reflns_number_total             4324
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2670
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.393(5)
 0.607(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N5-C26 = N5-C25
 1.45 with sigma of 0.02
 N5-C24
 1.45 with sigma of 0.02
 O1-C24
 1.25 with sigma of 0.02
 H26B-C24
 2.46 with sigma of 0.02
 C24-C25 \\sim C24-C26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24819(16) 0.50022(8) 0.49541(6) 0.0443(3) Uani 1 1 d . U . . .
N1 N 0.2791(16) 0.6388(9) 0.4614(7) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.1866(18) 0.4291(10) 0.3709(6) 0.047(2) Uani 1 1 d . U . . .
N3 N 0.407(2) 0.5948(12) 0.8351(8) 0.063(3) Uani 1 1 d . U . . .
N4 N 0.420(2) 0.7628(12) 0.8288(8) 0.063(3) Uani 1 1 d . U . . .
C1 C 0.1987(18) 0.3364(11) 0.4853(9) 0.045(3) Uani 1 1 d . U . . .
C2 C 0.211(2) 0.2874(14) 0.5471(10) 0.058(3) Uani 1 1 d . U . . .
H2 H 0.2448 0.3349 0.6043 0.070 Uiso 1 1 calc R . . . .
C3 C 0.176(2) 0.1737(13) 0.5297(10) 0.056(3) Uani 1 1 d . U . . .
H3 H 0.1834 0.1439 0.5742 0.068 Uiso 1 1 calc R . . . .
C4 C 0.130(2) 0.1041(13) 0.4487(12) 0.060(4) Uani 1 1 d . U . . .
H4 H 0.0988 0.0257 0.4369 0.072 Uiso 1 1 calc R . . . .
C5 C 0.126(2) 0.1453(12) 0.3816(11) 0.061(4) Uani 1 1 d . U . . .
H5 H 0.1037 0.0951 0.3253 0.073 Uiso 1 1 calc R . . . .
C6 C 0.157(2) 0.2632(12) 0.3994(10) 0.055(3) Uani 1 1 d . U . . .
C7 C 0.153(2) 0.3172(13) 0.3399(10) 0.054(3) Uani 1 1 d . U . . .
C8 C 0.109(2) 0.2665(15) 0.2528(10) 0.066(4) Uani 1 1 d . U . . .
H8 H 0.0825 0.1870 0.2288 0.079 Uiso 1 1 calc R . . . .
C9 C 0.103(3) 0.3312(15) 0.2003(9) 0.065(4) Uani 1 1 d . U . . .
H9 H 0.0742 0.2963 0.1408 0.078 Uiso 1 1 calc R . . . .
C10 C 0.140(2) 0.4478(15) 0.2367(9) 0.064(4) Uani 1 1 d . U . . .
H10 H 0.1326 0.4938 0.2024 0.077 Uiso 1 1 calc R . . . .
C11 C 0.186(2) 0.4955(14) 0.3229(9) 0.055(3) Uani 1 1 d . U . . .
C12 C 0.234(2) 0.6169(14) 0.3748(10) 0.061(3) Uani 1 1 d . U . . .
C13 C 0.247(2) 0.7037(15) 0.3398(11) 0.066(4) Uani 1 1 d . U . . .
H13 H 0.2241 0.6868 0.2807 0.079 Uiso 1 1 calc R . . . .
C14 C 0.293(3) 0.8143(14) 0.3944(12) 0.069(4) Uani 1 1 d . U . . .
H14 H 0.2957 0.8738 0.3721 0.083 Uiso 1 1 calc R . . . .
C15 C 0.334(2) 0.8380(13) 0.4775(11) 0.057(3) Uani 1 1 d . U . . .
H15 H 0.3713 0.9139 0.5133 0.068 Uiso 1 1 calc R . . . .
C16 C 0.322(2) 0.7546(10) 0.5123(10) 0.052(3) Uani 1 1 d . U . . .
H16 H 0.3439 0.7747 0.5717 0.063 Uiso 1 1 calc R . . . .
C17 C 0.310(2) 0.5682(13) 0.6187(8) 0.053(3) Uani 1 1 d . U . . .
C18 C 0.344(3) 0.6067(14) 0.6933(9) 0.060(3) Uani 1 1 d . U . . .
C19 C 0.387(2) 0.6534(14) 0.7830(10) 0.059(3) Uani 1 1 d . U . . .
C20 C 0.461(3) 0.7704(16) 0.9124(9) 0.070(4) Uani 1 1 d . U . . .
H20 H 0.4948 0.8380 0.9593 0.084 Uiso 1 1 calc R . . . .
C21 C 0.447(3) 0.6697(15) 0.9157(10) 0.069(4) Uani 1 1 d . U . . .
H21 H 0.4616 0.6509 0.9655 0.083 Uiso 1 1 calc R . . . .
C22 C 0.383(3) 0.4740(14) 0.8119(11) 0.074(5) Uani 1 1 d . U . . .
H22A H 0.4859 0.4513 0.8497 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.4028 0.4400 0.7539 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.2434 0.4487 0.8163 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.410(3) 0.8573(15) 0.7972(12) 0.074(5) Uani 1 1 d . U . . .
H23A H 0.5462 0.9011 0.8130 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.3082 0.9054 0.8216 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.3682 0.8286 0.7358 0.111 Uiso 1 1 calc GR . . . .
P2 P 0.0000 0.0000 0.0000 0.0754(18) Uani 1 2 d S TU P . .
F4 F -0.0158(18) -0.1297(8) -0.0107(8) 0.093(3) Uani 1 1 d . U . . .
F5 F 0.069(3) 0.0290(11) 0.0955(9) 0.157(7) Uani 1 1 d . U . . .
F6 F -0.227(2) 0.0000(10) 0.0110(13) 0.161(8) Uani 1 1 d . U . . .
P1 P 0.0000 0.5000 0.0000 0.0727(17) Uani 1 2 d S TU P . .
F1 F 0.0460(19) 0.5822(9) 0.0968(6) 0.089(3) Uani 1 1 d . U . . .
F2 F -0.2448(16) 0.5030(9) -0.0030(7) 0.096(4) Uani 1 1 d . U . . .
F3 F 0.0051(17) 0.6049(9) -0.0311(6) 0.082(3) Uani 1 1 d . U . . .
N5 N 0.610(4) -0.155(3) 0.1867(18) 0.174(9) Uiso 1 1 d D U . . .
C24 C 0.688(5) -0.090(3) 0.274(2) 0.188(12) Uiso 1 1 d D U . . .
H24 H 0.8207 -0.0940 0.3035 0.225 Uiso 1 1 calc R . . A 1
C25 C 0.387(4) -0.164(3) 0.1566(19) 0.178(13) Uiso 1 1 d D U . . .
H25A H 0.3206 -0.1234 0.2032 0.267 Uiso 1 1 calc GR . . . .
H25B H 0.3305 -0.2433 0.1346 0.267 Uiso 1 1 calc GR . . . .
H25C H 0.3602 -0.1312 0.1119 0.267 Uiso 1 1 calc GR . . . .
C26 C 0.759(6) -0.202(3) 0.136(2) 0.205(16) Uiso 1 1 d D U . . .
H26A H 0.7319 -0.2843 0.1152 0.308 Uiso 1 1 calc GR . . . .
H26B H 0.8991 -0.1795 0.1705 0.308 Uiso 1 1 calc DGR . . . .
H26C H 0.7492 -0.1748 0.0885 0.308 Uiso 1 1 calc GR . . . .
O1 O 0.560(6) -0.026(3) 0.308(2) 0.273(15) Uiso 1 1 d D U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.032(12) . ?
Pd1 N2 1.989(10) . ?
Pd1 C1 2.029(12) . ?
Pd1 C17 1.967(12) . ?
N1 C12 1.394(19) . ?
N1 C16 1.426(17) . ?
N2 C7 1.333(18) . ?
N2 C11 1.353(18) . ?
N3 C19 1.328(19) . ?
N3 C21 1.37(2) . ?
N3 C22 1.44(2) . ?
N4 C19 1.34(2) . ?
N4 C20 1.38(2) . ?
N4 C23 1.46(2) . ?
C1 C2 1.384(18) . ?
C1 C6 1.43(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.35(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(2) . ?
C11 C12 1.49(2) . ?
C12 C13 1.42(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.33(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.188(18) . ?
C18 C19 1.43(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.29(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P2 F4 1.587(10) 2 ?
P2 F4 1.587(10) . ?
P2 F5 1.539(14) 2 ?
P2 F5 1.539(14) . ?
P2 F6 1.537(12) . ?
P2 F6 1.537(12) 2 ?
P1 F1 1.614(10) 2_565 ?
P1 F1 1.614(10) . ?
P1 F2 1.608(10) . ?
P1 F2 1.608(10) 2_565 ?
P1 F3 1.585(10) 2_565 ?
P1 F3 1.585(10) . ?
N5 C24 1.448(18) . ?
N5 C25 1.458(18) . ?
N5 C26 1.445(18) . ?
C24 H24 0.9500 . ?
C24 O1 1.266(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 79.9(5) . . ?
N2 Pd1 C1 80.1(5) . . ?
C1 Pd1 N1 160.0(5) . . ?
C17 Pd1 N1 100.9(6) . . ?
C17 Pd1 N2 179.1(6) . . ?
C17 Pd1 C1 99.0(6) . . ?
C12 N1 Pd1 114.2(10) . . ?
C12 N1 C16 115.6(13) . . ?
C16 N1 Pd1 129.9(10) . . ?
C7 N2 Pd1 117.0(9) . . ?
C7 N2 C11 124.0(12) . . ?
C11 N2 Pd1 119.0(10) . . ?
C19 N3 C21 107.8(15) . . ?
C19 N3 C22 126.6(14) . . ?
C21 N3 C22 125.5(14) . . ?
C19 N4 C20 106.9(14) . . ?
C19 N4 C23 126.9(14) . . ?
C20 N4 C23 126.2(15) . . ?
C2 C1 Pd1 130.2(12) . . ?
C2 C1 C6 117.7(13) . . ?
C6 C1 Pd1 112.0(10) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(15) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(14) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(15) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.0(14) . . ?
C7 C6 C1 115.1(13) . . ?
C7 C6 C5 125.8(15) . . ?
N2 C7 C6 115.7(14) . . ?
N2 C7 C8 117.5(14) . . ?
C8 C7 C6 126.7(15) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(16) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(14) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(16) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 119.7(15) . . ?
N2 C11 C12 112.0(13) . . ?
C10 C11 C12 128.3(15) . . ?
N1 C12 C11 114.7(13) . . ?
N1 C12 C13 121.9(15) . . ?
C13 C12 C11 123.2(16) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.3(17) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(15) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(15) . . ?
C16 C15 H15 119.4 . . ?
N1 C16 H16 119.2 . . ?
C15 C16 N1 121.7(14) . . ?
C15 C16 H16 119.2 . . ?
C18 C17 Pd1 178.0(15) . . ?
C17 C18 C19 179.3(18) . . ?
N3 C19 N4 108.4(14) . . ?
N3 C19 C18 125.5(15) . . ?
N4 C19 C18 126.1(15) . . ?
N4 C20 H20 125.8 . . ?
C21 C20 N4 108.4(15) . . ?
C21 C20 H20 125.8 . . ?
N3 C21 H21 125.8 . . ?
C20 C21 N3 108.3(15) . . ?
C20 C21 H21 125.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F4 P2 F4 180.0 . 2 ?
F5 P2 F4 89.3(7) . . ?
F5 P2 F4 89.3(7) 2 2 ?
F5 P2 F4 90.7(7) 2 . ?
F5 P2 F4 90.7(7) . 2 ?
F5 P2 F5 180.0 2 . ?
F6 P2 F4 88.7(7) . . ?
F6 P2 F4 91.3(7) . 2 ?
F6 P2 F4 91.3(7) 2 . ?
F6 P2 F4 88.7(7) 2 2 ?
F6 P2 F5 89.6(11) . . ?
F6 P2 F5 90.4(11) 2 . ?
F6 P2 F5 89.6(11) 2 2 ?
F6 P2 F5 90.4(11) . 2 ?
F6 P2 F6 180.0 2 . ?
F1 P1 F1 180.0 . 2_565 ?
F2 P1 F1 89.7(6) 2_565 . ?
F2 P1 F1 90.3(6) 2_565 2_565 ?
F2 P1 F1 90.3(6) . . ?
F2 P1 F1 89.7(6) . 2_565 ?
F2 P1 F2 180.0 2_565 . ?
F3 P1 F1 89.2(5) 2_565 . ?
F3 P1 F1 90.8(5) 2_565 2_565 ?
F3 P1 F1 89.2(5) . 2_565 ?
F3 P1 F1 90.8(5) . . ?
F3 P1 F2 90.5(5) . 2_565 ?
F3 P1 F2 90.5(5) 2_565 . ?
F3 P1 F2 89.5(5) . . ?
F3 P1 F2 89.5(5) 2_565 2_565 ?
F3 P1 F3 180.0(8) . 2_565 ?
C24 N5 C25 117.1(19) . . ?
C26 N5 C24 117.2(19) . . ?
C26 N5 C25 126(3) . . ?
N5 C24 H24 123.4 . . ?
O1 C24 N5 113(3) . . ?
O1 C24 H24 123.4 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.393(5)
2 0.607(5)

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

data_mo_cxy0264_0m
_database_code_depnum_ccdc_archive 'CCDC 1825617'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N4 Pd, F6 P'
_chemical_formula_sum            'C23 H19 F6 N4 P Pd'
_chemical_formula_weight         602.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.2664(11)
_cell_length_b                   11.9680(15)
_cell_length_c                   12.4012(16)
_cell_angle_alpha                73.332(4)
_cell_angle_beta                 73.511(4)
_cell_angle_gamma                74.085(4)
_cell_volume                     1101.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.2187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1308 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.8357. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11570
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4632
_reflns_number_total             5010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0113(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+1.3189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.23027(2) 0.31683(2) 0.52093(2) 0.01155(8) Uani 1 1 d . . . . .
N1 N 0.0591(3) 0.38165(18) 0.64949(17) 0.0129(4) Uani 1 1 d . . . . .
N2 N 0.2759(3) 0.49306(18) 0.48493(18) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.6288(3) 0.06315(19) 0.19479(18) 0.0169(4) Uani 1 1 d . . . . .
N4 N 0.7307(3) 0.22386(18) 0.14345(18) 0.0159(4) Uani 1 1 d . . . . .
C1 C -0.0479(3) 0.3113(2) 0.7224(2) 0.0134(5) Uani 1 1 d . . . . .
C2 C -0.1792(3) 0.3573(2) 0.8074(2) 0.0169(5) Uani 1 1 d . . . . .
H2 H -0.2580 0.3105 0.8585 0.020 Uiso 1 1 calc R . . . .
C3 C -0.1924(3) 0.4725(2) 0.8161(2) 0.0183(5) Uani 1 1 d . . . . .
H3 H -0.2798 0.5042 0.8746 0.022 Uiso 1 1 calc R . . . .
C4 C -0.0795(3) 0.5422(2) 0.7403(2) 0.0170(5) Uani 1 1 d . . . . .
H4 H -0.0884 0.6211 0.7465 0.020 Uiso 1 1 calc R . . . .
C5 C 0.0462(3) 0.4940(2) 0.6557(2) 0.0141(5) Uani 1 1 d . . . . .
C6 C 0.1731(3) 0.5556(2) 0.5645(2) 0.0140(5) Uani 1 1 d . . . . .
C7 C 0.3899(3) 0.5456(2) 0.3986(2) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.4600 0.5027 0.3421 0.019 Uiso 1 1 calc R . . . .
C8 C 0.4100(3) 0.6594(2) 0.3883(2) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.4930 0.6937 0.3264 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3072(3) 0.7225(2) 0.4698(2) 0.0193(5) Uani 1 1 d . . . . .
H9 H 0.3193 0.8005 0.4652 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1865(3) 0.6704(2) 0.5580(2) 0.0178(5) Uani 1 1 d . . . . .
H10 H 0.1131 0.7131 0.6138 0.021 Uiso 1 1 calc R . . . .
C11 C -0.0093(3) 0.1933(2) 0.6956(2) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.1262(3) 0.1743(2) 0.5980(2) 0.0145(5) Uani 1 1 d . . . . .
C13 C 0.1635(3) 0.0647(2) 0.5687(2) 0.0194(5) Uani 1 1 d . . . . .
H13 H 0.2533 0.0492 0.5039 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0700(4) -0.0226(2) 0.6336(3) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.0966 -0.0967 0.6120 0.028 Uiso 1 1 calc R . . . .
C15 C -0.0606(3) -0.0035(2) 0.7288(2) 0.0209(5) Uani 1 1 d . . . . .
H15 H -0.1218 -0.0643 0.7729 0.025 Uiso 1 1 calc R . . . .
C16 C -0.1016(3) 0.1053(2) 0.7594(2) 0.0174(5) Uani 1 1 d . . . . .
H16 H -0.1926 0.1198 0.8240 0.021 Uiso 1 1 calc R . . . .
C17 C 0.4921(3) 0.2104(2) 0.3147(2) 0.0167(5) Uani 1 1 d . . . . .
C18 C 0.6118(3) 0.1677(2) 0.2213(2) 0.0148(5) Uani 1 1 d . . . . .
C19 C 0.8241(3) 0.1533(2) 0.0667(2) 0.0215(5) Uani 1 1 d . . . . .
H19 H 0.9163 0.1716 0.0031 0.026 Uiso 1 1 calc R . . . .
C20 C 0.7605(3) 0.0539(2) 0.0986(2) 0.0210(5) Uani 1 1 d . . . . .
H20 H 0.7994 -0.0111 0.0615 0.025 Uiso 1 1 calc R . . . .
C22 C 0.5238(4) -0.0250(2) 0.2575(3) 0.0236(6) Uani 1 1 d . . . . .
H22A H 0.5814 -0.0841 0.3154 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.5086 -0.0650 0.2034 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.4108 0.0147 0.2960 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.7460(4) 0.3445(2) 0.1371(2) 0.0238(6) Uani 1 1 d . . . . .
H23A H 0.6534 0.4026 0.1041 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.8581 0.3583 0.0882 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.7369 0.3535 0.2149 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.3924(3) 0.2490(2) 0.3950(2) 0.0154(5) Uani 1 1 d . . . . .
P1 P 0.31767(8) 0.28745(6) -0.03627(6) 0.01840(15) Uani 1 1 d . . . . .
F1 F 0.1508(2) 0.3731(2) 0.02045(19) 0.0467(6) Uani 1 1 d . . . . .
F2 F 0.3112(3) 0.1909(2) 0.0810(2) 0.0673(7) Uani 1 1 d . . . . .
F3 F 0.1991(2) 0.22761(17) -0.07576(19) 0.0400(5) Uani 1 1 d . . . . .
F4 F 0.3260(3) 0.38562(17) -0.15441(17) 0.0430(5) Uani 1 1 d . . . . .
F5 F 0.4383(2) 0.34778(18) 0.00071(17) 0.0386(5) Uani 1 1 d . . . . .
F6 F 0.4866(2) 0.20508(15) -0.09675(17) 0.0344(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.993(2) . ?
Pd1 N2 2.142(2) . ?
Pd1 C12 1.992(2) . ?
Pd1 C24 1.959(3) . ?
N1 C1 1.351(3) . ?
N1 C5 1.342(3) . ?
N2 C6 1.363(3) . ?
N2 C7 1.340(3) . ?
N3 C18 1.344(3) . ?
N3 C20 1.376(3) . ?
N3 C22 1.456(3) . ?
N4 C18 1.342(3) . ?
N4 C19 1.379(3) . ?
N4 C23 1.462(3) . ?
C1 C2 1.396(3) . ?
C1 C11 1.473(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 C6 1.482(3) . ?
C6 C10 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(3) . ?
C17 C24 1.214(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.343(4) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P1 F1 1.5925(18) . ?
P1 F2 1.575(2) . ?
P1 F3 1.6035(18) . ?
P1 F4 1.5909(19) . ?
P1 F5 1.6036(18) . ?
P1 F6 1.5998(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 78.27(8) . . ?
C12 Pd1 N1 81.94(9) . . ?
C12 Pd1 N2 160.20(9) . . ?
C24 Pd1 N1 177.72(8) . . ?
C24 Pd1 N2 103.73(9) . . ?
C24 Pd1 C12 96.03(10) . . ?
C1 N1 Pd1 117.19(16) . . ?
C5 N1 Pd1 119.69(17) . . ?
C5 N1 C1 122.9(2) . . ?
C6 N2 Pd1 112.55(16) . . ?
C7 N2 Pd1 129.00(17) . . ?
C7 N2 C6 118.4(2) . . ?
C18 N3 C20 108.8(2) . . ?
C18 N3 C22 125.3(2) . . ?
C20 N3 C22 125.9(2) . . ?
C18 N4 C19 108.8(2) . . ?
C18 N4 C23 124.5(2) . . ?
C19 N4 C23 126.4(2) . . ?
N1 C1 C2 118.9(2) . . ?
N1 C1 C11 112.3(2) . . ?
C2 C1 C11 128.8(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 113.6(2) . . ?
C4 C5 C6 126.3(2) . . ?
N2 C6 C5 115.8(2) . . ?
N2 C6 C10 121.3(2) . . ?
C10 C6 C5 123.0(2) . . ?
N2 C7 H7 118.6 . . ?
N2 C7 C8 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C6 C10 H10 120.2 . . ?
C9 C10 C6 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C1 116.2(2) . . ?
C16 C11 C1 122.7(2) . . ?
C16 C11 C12 121.1(2) . . ?
C11 C12 Pd1 112.28(17) . . ?
C13 C12 Pd1 129.96(19) . . ?
C13 C12 C11 117.7(2) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C24 C17 C18 178.1(3) . . ?
N3 C18 C17 126.4(2) . . ?
N4 C18 N3 107.6(2) . . ?
N4 C18 C17 126.1(2) . . ?
N4 C19 H19 126.3 . . ?
C20 C19 N4 107.3(2) . . ?
C20 C19 H19 126.3 . . ?
N3 C20 H20 126.2 . . ?
C19 C20 N3 107.5(2) . . ?
C19 C20 H20 126.2 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 Pd1 178.0(2) . . ?
F1 P1 F3 90.54(10) . . ?
F1 P1 F5 90.12(10) . . ?
F1 P1 F6 178.09(12) . . ?
F2 P1 F1 91.17(14) . . ?
F2 P1 F3 91.00(13) . . ?
F2 P1 F4 179.28(13) . . ?
F2 P1 F5 89.87(13) . . ?
F2 P1 F6 90.66(13) . . ?
F3 P1 F5 178.90(11) . . ?
F4 P1 F1 88.93(12) . . ?
F4 P1 F3 89.71(11) . . ?
F4 P1 F5 89.42(11) . . ?
F4 P1 F6 89.23(11) . . ?
F6 P1 F3 89.95(10) . . ?
F6 P1 F5 89.36(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -174.55(17) . . . . ?
Pd1 N1 C1 C11 3.4(3) . . . . ?
Pd1 N1 C5 C4 175.91(18) . . . . ?
Pd1 N1 C5 C6 -2.8(3) . . . . ?
Pd1 N2 C6 C5 -2.8(3) . . . . ?
Pd1 N2 C6 C10 178.23(18) . . . . ?
Pd1 N2 C7 C8 -177.46(17) . . . . ?
Pd1 C12 C13 C14 -178.0(2) . . . . ?
N1 C1 C2 C3 -1.7(3) . . . . ?
N1 C1 C11 C12 -2.0(3) . . . . ?
N1 C1 C11 C16 179.5(2) . . . . ?
N1 C5 C6 N2 3.7(3) . . . . ?
N1 C5 C6 C10 -177.3(2) . . . . ?
N2 C6 C10 C9 -0.5(4) . . . . ?
N2 C7 C8 C9 -0.6(4) . . . . ?
N4 C19 C20 N3 -0.2(3) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
C1 N1 C5 C6 -177.9(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C11 C12 Pd1 -0.2(3) . . . . ?
C1 C11 C12 C13 -178.6(2) . . . . ?
C1 C11 C16 C15 179.1(2) . . . . ?
C2 C1 C11 C12 175.7(2) . . . . ?
C2 C1 C11 C16 -2.8(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C4 C5 C6 177.3(2) . . . . ?
C4 C5 C6 N2 -175.0(2) . . . . ?
C4 C5 C6 C10 4.0(4) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
C5 N1 C1 C11 178.6(2) . . . . ?
C5 C6 C10 C9 -179.5(2) . . . . ?
C6 N2 C7 C8 1.4(4) . . . . ?
C7 N2 C6 C5 178.2(2) . . . . ?
C7 N2 C6 C10 -0.8(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C6 1.3(4) . . . . ?
C11 C1 C2 C3 -179.2(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 0.6(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C16 C11 C12 Pd1 178.28(18) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C18 N3 C20 C19 0.1(3) . . . . ?
C18 N4 C19 C20 0.1(3) . . . . ?
C19 N4 C18 N3 -0.1(3) . . . . ?
C19 N4 C18 C17 179.3(2) . . . . ?
C20 N3 C18 N4 -0.1(3) . . . . ?
C20 N3 C18 C17 -179.4(2) . . . . ?
C22 N3 C18 N4 -179.7(2) . . . . ?
C22 N3 C18 C17 0.9(4) . . . . ?
C22 N3 C20 C19 179.8(2) . . . . ?
C23 N4 C18 N3 175.2(2) . . . . ?
C23 N4 C18 C17 -5.4(4) . . . . ?
C23 N4 C19 C20 -175.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
