# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_pdtc3m
_database_code_depnum_ccdc_archive 'CCDC 1479611'
_audit_update_record             
;
2016-05-12 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"5,10,15,20-tetra[3-(3'-methylimidazolium-1'-yl)]porphyrinato)palladium(II) tetrakis(hexafluorophosphate)"
_chemical_name_common            Pd(TC3)
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 N12 Pd1, 4(F6 P1)'
_chemical_formula_sum            'C48 H56 F24 N12 P4 Pd'
_chemical_formula_weight         1487.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.1173(12)
_cell_length_b                   25.599(6)
_cell_length_c                   18.892(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.270(14)
_cell_angle_gamma                90
_cell_volume                     2953.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20021
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      58.930

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.679
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20021
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         61.225
_diffrn_reflns_theta_full        61.225
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4354
_reflns_number_gt                2670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et. al., 2005)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+10.5711P] 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_extinction_coef       .
_refine_ls_number_reflns         4354
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.0000 0.0000 0.5000 0.0649(4) Uani 1 2 d S . P . .
P1 P 0.6119(5) 0.20140(10) 0.15365(15) 0.0763(8) Uani 1 1 d . . . . .
P2 P 0.6566(5) 0.07681(11) 0.87448(16) 0.0823(8) Uani 1 1 d . . . . .
F11 F 0.8751(9) 0.1997(3) 0.1519(3) 0.102(2) Uani 1 1 d . . . . .
F12 F 0.6281(9) 0.2603(2) 0.1814(3) 0.0882(17) Uani 1 1 d . . . . .
F13 F 0.5877(10) 0.2217(2) 0.0740(3) 0.0991(19) Uani 1 1 d . . . . .
F14 F 0.5969(10) 0.1430(2) 0.1267(3) 0.104(2) Uani 1 1 d . . . . .
F15 F 0.6368(10) 0.1818(2) 0.2343(3) 0.1018(19) Uani 1 1 d . . . . .
F16 F 0.3531(9) 0.2024(2) 0.1575(3) 0.0915(17) Uani 1 1 d . . . . .
F21 F 0.6009(11) 0.1157(3) 0.9368(3) 0.118(2) Uani 1 1 d . . . . .
F22 F 0.9093(10) 0.0817(3) 0.8985(4) 0.119(2) Uani 1 1 d . . . . .
F23 F 0.6407(12) 0.0285(3) 0.9246(4) 0.128(2) Uani 1 1 d . . . . .
F24 F 0.4025(10) 0.0729(2) 0.8501(4) 0.114(2) Uani 1 1 d . . . . .
F25 F 0.6700(12) 0.1262(3) 0.8241(4) 0.122(2) Uani 1 1 d . . . . .
F26 F 0.7112(11) 0.0390(3) 0.8125(3) 0.121(2) Uani 1 1 d . . . . .
N1 N 0.7564(13) -0.0223(3) 0.4281(4) 0.0631(19) Uani 1 1 d . . . . .
N2 N 0.8526(12) 0.0701(3) 0.5111(4) 0.0626(19) Uani 1 1 d . . . . .
N14 N 0.0286(13) 0.0951(3) 0.2513(5) 0.074(2) Uani 1 1 d . . . . .
N16 N -0.0836(14) 0.0502(3) 0.1602(5) 0.077(2) Uani 1 1 d . . . . .
N24 N 1.0750(14) 0.2089(3) 0.8287(4) 0.073(2) Uani 1 1 d . . . . .
N26 N 1.0498(16) 0.1929(4) 0.9399(4) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.7412(18) -0.0693(4) 0.3937(5) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.5464(18) -0.0679(4) 0.3468(5) 0.078(3) Uani 1 1 d . . . . .
H2 H 0.4985 -0.0954 0.3158 0.093 Uiso 1 1 calc R U . . .
C3 C 0.4435(17) -0.0223(4) 0.3533(5) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.3127 -0.0111 0.3283 0.089 Uiso 1 1 calc R U . . .
C4 C 0.5728(17) 0.0067(4) 0.4064(5) 0.070(3) Uani 1 1 d . . . . .
C5 C 0.5239(16) 0.0570(4) 0.4296(5) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.6550(17) 0.0856(3) 0.4786(5) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.6084(19) 0.1380(4) 0.5021(5) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.4821 0.1579 0.4880 0.093 Uiso 1 1 calc R U . . .
C8 C 0.7729(18) 0.1539(4) 0.5471(5) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.7868 0.1870 0.5697 0.093 Uiso 1 1 calc R U . . .
C9 C 0.9265(18) 0.1102(4) 0.5544(5) 0.069(3) Uani 1 1 d . . . . .
C10 C 1.1169(18) 0.1115(4) 0.5991(5) 0.071(3) Uani 1 1 d . . . . .
C11 C 0.3125(16) 0.0824(4) 0.3988(5) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.2047 0.0548 0.3854 0.084 Uiso 1 1 calc R U . . .
H11B H 0.2496 0.1045 0.4355 0.084 Uiso 1 1 calc R U . . .
C12 C 0.3532(18) 0.1159(4) 0.3337(5) 0.084(3) Uani 1 1 d . . . . .
H12A H 0.4443 0.1463 0.3487 0.101 Uiso 1 1 calc R U . . .
H12B H 0.4361 0.0951 0.3001 0.101 Uiso 1 1 calc R U . . .
C13 C 0.1422(17) 0.1353(4) 0.2958(5) 0.077(3) Uani 1 1 d . . . . .
H13A H 0.0423 0.1477 0.3316 0.092 Uiso 1 1 calc R U . . .
H13B H 0.1767 0.1654 0.2655 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0451(16) 0.0887(4) 0.1820(6) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.1353 0.1087 0.1530 0.086 Uiso 1 1 calc R U . . .
C17 C -0.1843(17) 0.0294(4) 0.2176(6) 0.085(3) Uani 1 1 d . . . . .
H17 H -0.2834 0.0008 0.2174 0.102 Uiso 1 1 calc R U . . .
C18 C -0.1130(17) 0.0579(4) 0.2733(6) 0.080(3) Uani 1 1 d . . . . .
H18 H -0.1539 0.0531 0.3206 0.096 Uiso 1 1 calc R U . . .
C19 C -0.1277(19) 0.0340(4) 0.0856(6) 0.093(3) Uani 1 1 d . . . . .
H19A H -0.2576 0.0523 0.0655 0.139 Uiso 1 1 calc R U . . .
H19B H -0.1533 -0.0038 0.0836 0.139 Uiso 1 1 calc R U . . .
H19C H -0.0014 0.0427 0.0582 0.139 Uiso 1 1 calc R U . . .
C21 C 1.1742(16) 0.1602(4) 0.6426(5) 0.069(2) Uani 1 1 d . . . . .
H21A H 1.1163 0.1914 0.6166 0.083 Uiso 1 1 calc R U . . .
H21B H 1.3354 0.1637 0.6482 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0810(18) 0.1587(4) 0.7156(5) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.9191 0.1574 0.7109 0.094 Uiso 1 1 calc R U . . .
H22B H 1.1340 0.1272 0.7417 0.094 Uiso 1 1 calc R U . . .
C23 C 1.1553(18) 0.2074(4) 0.7556(5) 0.081(3) Uani 1 1 d . . . . .
H23A H 1.3173 0.2088 0.7585 0.097 Uiso 1 1 calc R U . . .
H23B H 1.1008 0.2385 0.7291 0.097 Uiso 1 1 calc R U . . .
C25 C 1.1614(18) 0.1823(4) 0.8832(5) 0.076(3) Uani 1 1 d . . . . .
H25 H 1.2832 0.1594 0.8821 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8855(19) 0.2269(4) 0.9192(6) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.7803 0.2409 0.9490 0.101 Uiso 1 1 calc R U . . .
C28 C 0.8974(18) 0.2373(4) 0.8495(6) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.8039 0.2593 0.8209 0.095 Uiso 1 1 calc R U . . .
C29 C 1.093(2) 0.1686(5) 1.0099(5) 0.103(4) Uani 1 1 d . . . . .
H29A H 1.2238 0.1467 1.0092 0.155 Uiso 1 1 calc R U . . .
H29B H 0.9669 0.1471 1.0212 0.155 Uiso 1 1 calc R U . . .
H29C H 1.1154 0.1960 1.0459 0.155 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.025(7) 3_756 ?
Pd1 N2 2.025(7) . ?
Pd1 N1 2.039(8) . ?
Pd1 N1 2.039(8) 3_756 ?
P1 F14 1.581(6) . ?
P1 F16 1.589(6) . ?
P1 F13 1.591(6) . ?
P1 F12 1.596(6) . ?
P1 F15 1.604(6) . ?
P1 F11 1.613(6) . ?
P2 F23 1.564(7) . ?
P2 F26 1.569(6) . ?
P2 F25 1.587(7) . ?
P2 F22 1.591(7) . ?
P2 F21 1.593(7) . ?
P2 F24 1.599(7) . ?
N1 C1 1.369(11) . ?
N1 C4 1.388(12) . ?
N2 C9 1.373(11) . ?
N2 C6 1.382(11) . ?
N14 C15 1.329(12) . ?
N14 C18 1.368(12) . ?
N14 C13 1.477(12) . ?
N16 C15 1.312(12) . ?
N16 C17 1.384(12) . ?
N16 C19 1.481(12) . ?
N24 C25 1.318(12) . ?
N24 C28 1.382(12) . ?
N24 C23 1.493(11) . ?
N26 C25 1.331(11) . ?
N26 C27 1.370(13) . ?
N26 C29 1.471(12) . ?
C1 C10 1.386(13) 3_756 ?
C1 C2 1.446(14) . ?
C2 C3 1.337(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(12) . ?
C5 C6 1.397(13) . ?
C5 C11 1.531(13) . ?
C6 C7 1.446(13) . ?
C7 C8 1.343(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.463(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(13) . ?
C10 C1 1.386(13) 3_756 ?
C10 C21 1.524(12) . ?
C11 C12 1.531(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15 0.9500 . ?
C17 C18 1.332(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.524(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25 0.9500 . ?
C27 C28 1.348(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 N2 180.0(4) 3_756 . ?
N2 Pd1 N1 89.8(3) 3_756 . ?
N2 Pd1 N1 90.2(3) . . ?
N2 Pd1 N1 90.2(3) 3_756 3_756 ?
N2 Pd1 N1 89.8(3) . 3_756 ?
N1 Pd1 N1 180.0 . 3_756 ?
F14 P1 F16 89.5(3) . . ?
F14 P1 F13 90.3(4) . . ?
F16 P1 F13 89.9(3) . . ?
F14 P1 F12 179.6(4) . . ?
F16 P1 F12 90.7(3) . . ?
F13 P1 F12 90.1(3) . . ?
F14 P1 F15 90.6(4) . . ?
F16 P1 F15 90.1(3) . . ?
F13 P1 F15 179.1(4) . . ?
F12 P1 F15 89.0(3) . . ?
F14 P1 F11 90.5(4) . . ?
F16 P1 F11 178.4(4) . . ?
F13 P1 F11 91.6(4) . . ?
F12 P1 F11 89.3(3) . . ?
F15 P1 F11 88.3(4) . . ?
F23 P2 F26 89.3(4) . . ?
F23 P2 F25 179.2(5) . . ?
F26 P2 F25 91.3(4) . . ?
F23 P2 F22 89.0(4) . . ?
F26 P2 F22 90.9(4) . . ?
F25 P2 F22 91.5(4) . . ?
F23 P2 F21 91.3(4) . . ?
F26 P2 F21 179.4(4) . . ?
F25 P2 F21 88.1(4) . . ?
F22 P2 F21 89.2(4) . . ?
F23 P2 F24 91.8(4) . . ?
F26 P2 F24 89.5(4) . . ?
F25 P2 F24 87.7(4) . . ?
F22 P2 F24 179.1(4) . . ?
F21 P2 F24 90.4(4) . . ?
C1 N1 C4 107.3(8) . . ?
C1 N1 Pd1 126.1(7) . . ?
C4 N1 Pd1 126.6(6) . . ?
C9 N2 C6 107.5(8) . . ?
C9 N2 Pd1 126.2(7) . . ?
C6 N2 Pd1 126.3(6) . . ?
C15 N14 C18 107.3(9) . . ?
C15 N14 C13 125.9(9) . . ?
C18 N14 C13 126.8(9) . . ?
C15 N16 C17 109.3(9) . . ?
C15 N16 C19 125.7(9) . . ?
C17 N16 C19 124.9(9) . . ?
C25 N24 C28 109.6(9) . . ?
C25 N24 C23 124.8(9) . . ?
C28 N24 C23 125.6(9) . . ?
C25 N26 C27 107.5(9) . . ?
C25 N26 C29 124.5(10) . . ?
C27 N26 C29 128.0(9) . . ?
N1 C1 C10 127.8(10) . 3_756 ?
N1 C1 C2 107.5(9) . . ?
C10 C1 C2 124.7(9) 3_756 . ?
C3 C2 C1 109.9(9) . . ?
C3 C2 H2 125.1 . . ?
C1 C2 H2 125.1 . . ?
C2 C3 C4 105.8(10) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
N1 C4 C5 125.7(9) . . ?
N1 C4 C3 109.4(8) . . ?
C5 C4 C3 124.8(10) . . ?
C6 C5 C4 124.4(9) . . ?
C6 C5 C11 118.0(9) . . ?
C4 C5 C11 117.6(9) . . ?
N2 C6 C5 126.8(8) . . ?
N2 C6 C7 108.2(9) . . ?
C5 C6 C7 125.0(10) . . ?
C8 C7 C6 108.8(10) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
C7 C8 C9 106.4(9) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C10 127.8(9) . . ?
N2 C9 C8 109.1(9) . . ?
C10 C9 C8 123.1(9) . . ?
C1 C10 C9 122.3(9) 3_756 . ?
C1 C10 C21 117.5(9) 3_756 . ?
C9 C10 C21 120.2(9) . . ?
C12 C11 C5 111.7(8) . . ?
C12 C11 H11A 109.3 . . ?
C5 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C5 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 112.8(8) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N14 C13 C12 113.5(8) . . ?
N14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
N14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N16 C15 N14 108.9(9) . . ?
N16 C15 H15 125.6 . . ?
N14 C15 H15 125.6 . . ?
C18 C17 N16 105.5(10) . . ?
C18 C17 H17 127.3 . . ?
N16 C17 H17 127.3 . . ?
C17 C18 N14 109.1(9) . . ?
C17 C18 H18 125.5 . . ?
N14 C18 H18 125.5 . . ?
N16 C19 H19A 109.5 . . ?
N16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C21 C22 112.4(7) . . ?
C10 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C10 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 108.2(7) . . ?
C23 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
N24 C23 C22 112.2(8) . . ?
N24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N24 C25 N26 108.8(10) . . ?
N24 C25 H25 125.6 . . ?
N26 C25 H25 125.6 . . ?
C28 C27 N26 108.9(10) . . ?
C28 C27 H27 125.5 . . ?
N26 C27 H27 125.5 . . ?
C27 C28 N24 105.1(10) . . ?
C27 C28 H28 127.4 . . ?
N24 C28 H28 127.4 . . ?
N26 C29 H29A 109.5 . . ?
N26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C10 -177.4(9) . . . 3_756 ?
Pd1 N1 C1 C10 1.1(13) . . . 3_756 ?
C4 N1 C1 C2 2.8(10) . . . . ?
Pd1 N1 C1 C2 -178.7(6) . . . . ?
N1 C1 C2 C3 -1.4(11) . . . . ?
C10 C1 C2 C3 178.8(9) 3_756 . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C1 N1 C4 C5 179.4(8) . . . . ?
Pd1 N1 C4 C5 0.9(13) . . . . ?
C1 N1 C4 C3 -3.3(10) . . . . ?
Pd1 N1 C4 C3 178.3(6) . . . . ?
C2 C3 C4 N1 2.4(10) . . . . ?
C2 C3 C4 C5 179.8(9) . . . . ?
N1 C4 C5 C6 0.0(14) . . . . ?
C3 C4 C5 C6 -177.0(9) . . . . ?
N1 C4 C5 C11 179.8(8) . . . . ?
C3 C4 C5 C11 2.8(13) . . . . ?
C9 N2 C6 C5 179.3(8) . . . . ?
Pd1 N2 C6 C5 -3.1(13) . . . . ?
C9 N2 C6 C7 1.2(9) . . . . ?
Pd1 N2 C6 C7 178.9(6) . . . . ?
C4 C5 C6 N2 1.1(15) . . . . ?
C11 C5 C6 N2 -178.6(8) . . . . ?
C4 C5 C6 C7 178.9(9) . . . . ?
C11 C5 C6 C7 -0.9(13) . . . . ?
N2 C6 C7 C8 0.3(10) . . . . ?
C5 C6 C7 C8 -177.8(9) . . . . ?
C6 C7 C8 C9 -1.6(11) . . . . ?
C6 N2 C9 C10 178.2(9) . . . . ?
Pd1 N2 C9 C10 0.6(13) . . . . ?
C6 N2 C9 C8 -2.2(10) . . . . ?
Pd1 N2 C9 C8 -179.9(6) . . . . ?
C7 C8 C9 N2 2.4(11) . . . . ?
C7 C8 C9 C10 -178.0(9) . . . . ?
N2 C9 C10 C1 -1.6(15) . . . 3_756 ?
C8 C9 C10 C1 178.9(9) . . . 3_756 ?
N2 C9 C10 C21 178.9(8) . . . . ?
C8 C9 C10 C21 -0.6(13) . . . . ?
C6 C5 C11 C12 86.6(10) . . . . ?
C4 C5 C11 C12 -93.2(10) . . . . ?
C5 C11 C12 C13 171.8(8) . . . . ?
C15 N14 C13 C12 -96.1(11) . . . . ?
C18 N14 C13 C12 84.2(12) . . . . ?
C11 C12 C13 N14 -77.7(11) . . . . ?
C17 N16 C15 N14 -1.8(11) . . . . ?
C19 N16 C15 N14 174.1(9) . . . . ?
C18 N14 C15 N16 1.6(11) . . . . ?
C13 N14 C15 N16 -178.2(8) . . . . ?
C15 N16 C17 C18 1.3(12) . . . . ?
C19 N16 C17 C18 -174.6(9) . . . . ?
N16 C17 C18 N14 -0.3(12) . . . . ?
C15 N14 C18 C17 -0.7(12) . . . . ?
C13 N14 C18 C17 179.0(9) . . . . ?
C1 C10 C21 C22 -88.6(11) 3_756 . . . ?
C9 C10 C21 C22 90.9(11) . . . . ?
C10 C21 C22 C23 177.4(9) . . . . ?
C25 N24 C23 C22 78.2(12) . . . . ?
C28 N24 C23 C22 -100.4(11) . . . . ?
C21 C22 C23 N24 -178.9(9) . . . . ?
C28 N24 C25 N26 -1.3(11) . . . . ?
C23 N24 C25 N26 180.0(8) . . . . ?
C27 N26 C25 N24 0.9(12) . . . . ?
C29 N26 C25 N24 177.2(9) . . . . ?
C25 N26 C27 C28 -0.2(13) . . . . ?
C29 N26 C27 C28 -176.3(10) . . . . ?
N26 C27 C28 N24 -0.6(12) . . . . ?
C25 N24 C28 C27 1.1(11) . . . . ?
C23 N24 C28 C27 179.9(9) . . . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.098


_exptl_crystal_preparation       Luminescent
