##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2017-08-09
_journal_date_accepted     2017-08-23
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2017
_journal_volume     73
_journal_issue      9
_journal_page_first     755
_journal_page_last     760
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229617012244
_journal_coeditor_code     EG3226
_publ_contact_author_name     'Dr Alexander Pöthig'
_publ_contact_author_address
;
Catalysis Research Center & Department of Chemistry
Technische Universität München
Ernst-Otto-Fischer-Strasse 1
D-85747 Garching b. München
Germany
;
_publ_contact_author_email     alexander.poethig@tum.de
_publ_contact_author_fax     '+49(0)89 289 13473'
_publ_contact_author_phone     '+49(0)89 289 54128'
_publ_section_title
;
A halide-free pyridinium-substituted η³-cycloheptatrienide--Pd complex
;
loop_
    _publ_author_name
    _publ_author_address
    'Jandl, C.'
;
Catalysis Research Center & Department of Chemistry,
Technische Universität München,
Ernst-Otto-Fischer-Strasse 1,
D-85747 Garching b. München,
Germany
;
    'Stegbauer, S.'
;
Catalysis Research Center & Department of Chemistry,
Technische Universität München,
Ernst-Otto-Fischer-Strasse 1,
D-85747 Garching b. München,
Germany
;
    'Pöthig, A.'
;
Catalysis Research Center & Department of Chemistry,
Technische Universität München,
Ernst-Otto-Fischer-Strasse 1,
D-85747 Garching b. München,
Germany.
;
_publ_section_synopsis
;
A novel PdII complex bearing the zwitterionic
[4-(dimethylamino)pyridin-1-ium-1-yl]cycloheptatrienide ligand, and aside from
that only solvent ligands, has been synthesized and its structure is discussed
in comparison to the known halide-containing derivatives.
;
_database_code_depnum_ccdc_archive
;
1567566-1567567
;
data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1567566'
_chemical_name_systematic
;\
Di-μ-bromido-bis({η³-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}\
palladium(II)) bis(tetrafluoroborate) acetonitrile disolvate
;
_chemical_formula_moiety     'C28 H32 Br2 N4 Pd2 2+, 2(B F4 -), 2(C2 H3 N)'
_chemical_formula_sum     'C32 H38 B2 Br2 F8 N6 Pd2'
_chemical_formula_iupac     '[Pd2 Br2 (C14 H16 N2)2] (B F4)2, 2C2 H3 N'
_chemical_formula_weight     1052.90
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 x,y,z
    2 -x,-y,-z
_cell_length_a     7.8161(2)
_cell_length_b     11.3126(3)
_cell_length_c     12.2248(3)
_cell_angle_alpha     116.3393(12)
_cell_angle_beta     99.6342(14)
_cell_angle_gamma     98.3722(13)
_cell_volume     925.00(4)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     9926
_cell_measurement_theta_min     2.7291
_cell_measurement_theta_max     28.3839
_cell_measurement_temperature     123
_cell_special_details
;
;
_exptl_crystal_description     'fragment'
_exptl_crystal_colour     'intense red'
_exptl_crystal_size_max     0.227
_exptl_crystal_size_mid     0.146
_exptl_crystal_size_min     0.137
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.890
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     516
_exptl_absorpt_coefficient_mu     3.206
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_absorpt_correction_T_min     0.6153
_exptl_absorpt_correction_T_max     0.7457
_exptl_special_details
;
Diffractometer operator             C. Jandl,
scanspeed                           2 s per frame,
dx                                  35 mm,
3116 frames measured in 8 data sets,
phi-scans with delta_phi         = 0.5,
omega-scans with delta_omega     = 0.5.
;
_diffrn_ambient_temperature     123
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode FR591'
_diffrn_radiation_monochromator     'MONTEL optic'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     ' κ-geometry diffractometer '
_diffrn_measurement_method     ' phi- and omega-rotation '
_diffrn_detector_area_resol_mean     16
_diffrn_reflns_number     28005
_diffrn_reflns_av_R_equivalents     0.0378
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     27.87
_diffrn_reflns_theta_full     25.24
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_reflns_reduction_process
;
;
_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.
;
_reflns_number_total     4416
_reflns_number_gt     4080
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0262
_refine_ls_R_factor_gt     0.0235
_refine_ls_wR_factor_gt     0.0601
_refine_ls_wR_factor_ref     0.0616
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.180
_refine_ls_number_reflns     4416
_refine_ls_number_parameters     284
_refine_ls_number_restraints     186
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'W=1/[Σ²(FO²)+(0.0292P)²+1.1587P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.008
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.852
_refine_diff_density_min     -0.814
_refine_ls_extinction_method     'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Br Br -0.2901 2.4595
                        ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Pd Pd -0.9988 1.0072
                        ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
shelXle (Hübschle et al.,  2011)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen et al.,  2004) and
publCIF
(Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.30067(2) 0.42089(2) 0.36673(2) 0.01910(10)
                                                      Uani d . 1.000 . .
    Br Br1 0.36109(3) 0.49481(2) 0.60127(2) 0.02190(10)
                                                      Uani d . 1.000 . .
    N N1 -0.1818(3) 0.19750(19) 0.34633(19) 0.0215(5) Uani d . 1.000 . .
    F F1 0.0333(8) 0.3623(4) 0.7921(6) 0.1043(18) Uani d DUP 0.598(4) A 1
    F F2 0.0730(5) 0.1444(4) 0.7054(3) 0.0616(11) Uani d DUP 0.598(4) A 1
    N N2 -0.5447(3) 0.1651(2) 0.5480(2) 0.0293(6) Uani d . 1.000 . .
    F F3 0.2297(5) 0.3099(4) 0.9049(4) 0.0473(11) Uani d DUP 0.598(4) A 1
    F F4 -0.0695(6) 0.2183(5) 0.8542(5) 0.0874(16) Uani d DUP 0.598(4) A 1
    C C1 0.0932(3) 0.3768(3) 0.2137(2) 0.0271(7) Uani d . 1.000 . .
    C C2 0.2216(3) 0.3115(3) 0.1596(2) 0.0314(7) Uani d . 1.000 . .
    C C3 0.2317(3) 0.1732(3) 0.1243(2) 0.0346(8) Uani d . 1.000 . .
    C C4 0.1253(3) 0.0773(3) 0.1368(2) 0.0331(7) Uani d . 1.000 . .
    C C5 -0.0102(3) 0.0908(3) 0.2036(2) 0.0279(7) Uani d . 1.000 . .
    C C6 -0.0516(3) 0.2081(2) 0.2770(2) 0.0223(6) Uani d . 1.000 . .
    C C7 0.0114(3) 0.3442(2) 0.2959(2) 0.0231(6) Uani d . 1.000 . .
    C C8 -0.1313(3) 0.2607(2) 0.4752(2) 0.0237(6) Uani d . 1.000 . .
    C C9 -0.2469(3) 0.2515(2) 0.5435(2) 0.0247(7) Uani d . 1.000 . .
    C C10 -0.4280(3) 0.1748(2) 0.4822(2) 0.0247(7) Uani d . 1.000 . .
    C C11 -0.4756(3) 0.1086(2) 0.3475(2) 0.0270(7) Uani d . 1.000 . .
    C C12 -0.3535(3) 0.1220(2) 0.2845(2) 0.0265(7) Uani d . 1.000 . .
    C C13 -0.4925(4) 0.2370(3) 0.6865(3) 0.0335(8) Uani d . 1.000 . .
    C C14 -0.7336(3) 0.0959(3) 0.4839(3) 0.0387(9) Uani d . 1.000 . .
    F F1A 0.0162(9) 0.3804(6) 0.9288(6) 0.0832(17) Uani d DUP 0.402(4) A 2
    F F2A 0.1006(6) 0.3335(5) 0.7472(4) 0.0322(12) Uani d DUP 0.402(4) A 2
    F F3A 0.2110(7) 0.2531(7) 0.8787(7) 0.0484(18) Uani d DUP 0.402(4) A 2
    F F4A -0.0811(7) 0.1740(5) 0.7718(7) 0.0658(17) Uani d DUP 0.402(4) A 2
    B B1 0.0688(6) 0.2585(7) 0.8148(5) 0.0438(12) Uani d DUP 0.598(4) A 1
    B B1A 0.0624(8) 0.2830(7) 0.8285(7) 0.0437(14) Uani d DUP 0.402(4) A 2
    N N3 0.6250(4) 0.1381(3) -0.0006(3) 0.0444(9) Uani d . 1.000 . .
    C C15 0.6394(3) 0.2440(3) 0.0099(2) 0.0295(7) Uani d . 1.000 . .
    C C16 0.6568(4) 0.3804(3) 0.0246(3) 0.0402(9) Uani d . 1.000 . .
    H H1 0.06570 0.45300 0.19900 0.0320 Uiso c RU 1.000 . .
    H H2 0.28820 0.35510 0.11850 0.0380 Uiso c RU 1.000 . .
    H H3 0.32650 0.14620 0.08730 0.0410 Uiso c RU 1.000 . .
    H H4 0.14300 -0.01180 0.09520 0.0400 Uiso c RU 1.000 . .
    H H5 -0.07820 0.00940 0.19580 0.0340 Uiso c RU 1.000 . .
    H H7 -0.05690 0.41000 0.34200 0.0280 Uiso c RU 1.000 . .
    H H8 -0.01130 0.31290 0.51820 0.0280 Uiso c RU 1.000 . .
    H H9 -0.20700 0.29660 0.63320 0.0300 Uiso c RU 1.000 . .
    H H11 -0.59400 0.05470 0.30150 0.0320 Uiso c RU 1.000 . .
    H H12 -0.38850 0.07750 0.19470 0.0320 Uiso c RU 1.000 . .
    H H13A -0.59080 0.21050 0.71780 0.0500 Uiso c RU 1.000 . .
    H H13B -0.46600 0.33550 0.71720 0.0500 Uiso c RU 1.000 . .
    H H13C -0.38580 0.21310 0.71720 0.0500 Uiso c RU 1.000 . .
    H H14A -0.78490 0.14270 0.44060 0.0580 Uiso c RU 1.000 . .
    H H14B -0.79860 0.09720 0.54620 0.0580 Uiso c RU 1.000 . .
    H H14C -0.74370 0.00130 0.42180 0.0580 Uiso c RU 1.000 . .
    H H16A 0.75500 0.40160 -0.00930 0.0600 Uiso c RU 1.000 . .
    H H16B 0.68230 0.44650 0.11440 0.0600 Uiso c RU 1.000 . .
    H H16C 0.54480 0.38490 -0.02160 0.0600 Uiso c RU 1.000 . .
_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_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 Br1 . . 2.5392(3) yes
    Pd1 C1 . . 2.074(2) yes
    Pd1 C2 . . 2.190(2) yes
    Pd1 C7 . . 2.173(2) yes
    Pd1 Br1 . 2_666 2.5769(3) yes
    N1 C6 . . 1.453(3) no
    N1 C8 . . 1.364(3) no
    N1 C12 . . 1.362(3) no
    F1 B1 . . 1.375(10) no
    N2 C13 . . 1.465(4) no
    N2 C14 . . 1.462(4) no
    F2 B1 . . 1.397(7) no
    N2 C10 . . 1.336(3) no
    F3 B1 . . 1.374(7) no
    F4 B1 . . 1.354(8) no
    C1 C7 . . 1.425(4) yes
    C1 C2 . . 1.412(4) yes
    C2 C3 . . 1.445(5) no
    C3 C4 . . 1.349(5) no
    C4 C5 . . 1.428(3) no
    C5 C6 . . 1.355(4) no
    C6 C7 . . 1.446(4) no
    C8 C9 . . 1.352(3) no
    C9 C10 . . 1.424(3) no
    C10 C11 . . 1.425(3) no
    C11 C12 . . 1.354(3) no
    C1 H1 . . 1.0000 no
    F1A B1A . . 1.383(10) no
    C2 H2 . . 1.0000 no
    F2A B1A . . 1.399(10) no
    C3 H3 . . 0.9500 no
    F3A B1A . . 1.378(10) no
    C4 H4 . . 0.9500 no
    F4A B1A . . 1.356(10) no
    C5 H5 . . 0.9500 no
    C7 H7 . . 1.0000 no
    C8 H8 . . 0.9500 no
    C9 H9 . . 0.9500 no
    C11 H11 . . 0.9500 no
    C12 H12 . . 0.9500 no
    C13 H13B . . 0.9800 no
    C13 H13C . . 0.9800 no
    C13 H13A . . 0.9800 no
    C14 H14B . . 0.9800 no
    C14 H14C . . 0.9800 no
    C14 H14A . . 0.9800 no
    N3 C15 . . 1.133(5) no
    C15 C16 . . 1.455(5) no
    C16 H16A . . 0.9800 no
    C16 H16B . . 0.9800 no
    C16 H16C . . 0.9800 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Br1 Pd1 C1 . . . 140.47(7) no
    Br1 Pd1 C2 . . . 166.85(9) no
    Br1 Pd1 C7 . . . 104.30(6) no
    Br1 Pd1 Br1 . . 2_666 88.930(9) yes
    C1 Pd1 C2 . . . 38.57(9) no
    C1 Pd1 C7 . . . 39.12(10) no
    Br1 Pd1 C1 2_666 . . 127.67(8) no
    C2 Pd1 C7 . . . 69.33(9) no
    Br1 Pd1 C2 2_666 . . 98.10(7) no
    Br1 Pd1 C7 2_666 . . 166.63(6) no
    Pd1 Br1 Pd1 . . 2_666 91.070(9) yes
    C6 N1 C8 . . . 119.9(2) no
    C6 N1 C12 . . . 121.02(19) no
    C8 N1 C12 . . . 119.1(2) no
    C10 N2 C13 . . . 121.1(2) no
    C10 N2 C14 . . . 120.6(2) no
    C13 N2 C14 . . . 117.9(2) no
    Pd1 C1 C2 . . . 75.20(14) no
    Pd1 C1 C7 . . . 74.21(14) no
    C2 C1 C7 . . . 122.0(3) yes
    Pd1 C2 C1 . . . 66.23(12) no
    Pd1 C2 C3 . . . 105.53(17) no
    C1 C2 C3 . . . 127.4(3) no
    C2 C3 C4 . . . 128.9(2) no
    C3 C4 C5 . . . 129.1(3) no
    C4 C5 C6 . . . 126.5(3) no
    N1 C6 C5 . . . 116.2(2) no
    N1 C6 C7 . . . 113.9(2) no
    C5 C6 C7 . . . 129.9(2) no
    Pd1 C7 C1 . . . 66.67(13) no
    Pd1 C7 C6 . . . 113.26(16) no
    C1 C7 C6 . . . 125.2(2) no
    N1 C8 C9 . . . 122.0(2) no
    C8 C9 C10 . . . 120.6(2) no
    N2 C10 C9 . . . 121.5(2) no
    N2 C10 C11 . . . 122.5(2) no
    C9 C10 C11 . . . 116.0(2) no
    C10 C11 C12 . . . 120.6(2) no
    N1 C12 C11 . . . 121.8(2) no
    Pd1 C1 H1 . . . 119.00 no
    C2 C1 H1 . . . 119.00 no
    C7 C1 H1 . . . 119.00 no
    Pd1 C2 H2 . . . 115.00 no
    C1 C2 H2 . . . 115.00 no
    C3 C2 H2 . . . 115.00 no
    C2 C3 H3 . . . 115.00 no
    C4 C3 H3 . . . 116.00 no
    C3 C4 H4 . . . 115.00 no
    C5 C4 H4 . . . 115.00 no
    C4 C5 H5 . . . 117.00 no
    C6 C5 H5 . . . 117.00 no
    Pd1 C7 H7 . . . 114.00 no
    C1 C7 H7 . . . 114.00 no
    C6 C7 H7 . . . 114.00 no
    N1 C8 H8 . . . 119.00 no
    C9 C8 H8 . . . 119.00 no
    C8 C9 H9 . . . 120.00 no
    C10 C9 H9 . . . 120.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 120.00 no
    N1 C12 H12 . . . 119.00 no
    C11 C12 H12 . . . 119.00 no
    N2 C13 H13A . . . 109.00 no
    N2 C13 H13B . . . 109.00 no
    N2 C13 H13C . . . 109.00 no
    H13A C13 H13B . . . 109.00 no
    H13A C13 H13C . . . 109.00 no
    H13B C13 H13C . . . 110.00 no
    N2 C14 H14A . . . 109.00 no
    N2 C14 H14B . . . 109.00 no
    N2 C14 H14C . . . 109.00 no
    H14A C14 H14B . . . 110.00 no
    H14A C14 H14C . . . 109.00 no
    H14B C14 H14C . . . 109.00 no
    F1 B1 F2 . . . 112.5(5) no
    F1 B1 F3 . . . 107.1(6) no
    F1 B1 F4 . . . 106.7(5) no
    F2 B1 F3 . . . 111.3(5) no
    F2 B1 F4 . . . 106.4(6) no
    F3 B1 F4 . . . 112.9(5) no
    F1A B1A F2A . . . 110.0(7) no
    F1A B1A F3A . . . 107.1(6) no
    F1A B1A F4A . . . 105.2(6) no
    F2A B1A F3A . . . 110.7(6) no
    F2A B1A F4A . . . 112.4(6) no
    F3A B1A F4A . . . 111.2(7) no
    N3 C15 C16 . . . 179.3(3) no
    C15 C16 H16A . . . 109.00 no
    C15 C16 H16B . . . 110.00 no
    C15 C16 H16C . . . 109.00 no
    H16A C16 H16B . . . 109.00 no
    H16A C16 H16C . . . 109.00 no
    H16B C16 H16C . . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 Pd1 Br1 Pd1 . . . 2_666 -159.65(15) no
    C7 Pd1 Br1 Pd1 . . . 2_666 -178.04(7) no
    Br1 Pd1 Br1 Pd1 2_666 . . 2_666 0.00(3) no
    Br1 Pd1 C1 C2 . . . . -159.12(15) no
    Br1 Pd1 C1 C7 . . . . -29.0(2) no
    C2 Pd1 C1 C7 . . . . 130.2(3) no
    C7 Pd1 C1 C2 . . . . -130.2(3) no
    Br1 Pd1 C1 C2 2_666 . . . 46.9(2) no
    Br1 Pd1 C1 C7 2_666 . . . 177.08(11) no
    C1 Pd1 C2 C3 . . . . -124.4(3) no
    C7 Pd1 C2 C1 . . . . 31.03(19) no
    C7 Pd1 C2 C3 . . . . -93.41(18) no
    Br1 Pd1 C2 C1 2_666 . . . -144.26(18) no
    Br1 Pd1 C2 C3 2_666 . . . 91.30(16) no
    Br1 Pd1 C7 C1 . . . . 161.45(15) no
    Br1 Pd1 C7 C6 . . . . -78.71(15) no
    C1 Pd1 C7 C6 . . . . 119.9(2) no
    C2 Pd1 C7 C1 . . . . -30.62(18) no
    C2 Pd1 C7 C6 . . . . 89.23(18) no
    Br1 Pd1 Br1 Pd1 . . 2_666 2_666 0.00(3) no
    C1 Pd1 Br1 Pd1 . . 2_666 2_666 163.76(11) no
    C2 Pd1 Br1 Pd1 . . 2_666 2_666 -168.85(9) no
    C12 N1 C6 C7 . . . . 115.3(3) no
    C6 N1 C12 C11 . . . . 178.6(2) no
    C8 N1 C12 C11 . . . . 0.4(4) no
    C12 N1 C8 C9 . . . . -0.5(4) no
    C8 N1 C6 C7 . . . . -66.5(3) no
    C6 N1 C8 C9 . . . . -178.7(2) no
    C8 N1 C6 C5 . . . . 114.7(3) yes
    C12 N1 C6 C5 . . . . -63.5(3) no
    C14 N2 C10 C11 . . . . -6.1(4) no
    C13 N2 C10 C9 . . . . 2.1(4) no
    C14 N2 C10 C9 . . . . 174.6(3) no
    C13 N2 C10 C11 . . . . -178.6(3) no
    C7 C1 C2 C3 . . . . 31.7(4) no
    Pd1 C1 C7 C6 . . . . -102.8(2) no
    Pd1 C1 C2 C3 . . . . 91.8(2) no
    C2 C1 C7 C6 . . . . -42.2(4) no
    C2 C1 C7 Pd1 . . . . 60.7(2) no
    C7 C1 C2 Pd1 . . . . -60.2(2) no
    Pd1 C2 C3 C4 . . . . 70.3(3) no
    C1 C2 C3 C4 . . . . -1.4(4) no
    C2 C3 C4 C5 . . . . -9.7(4) no
    C3 C4 C5 C6 . . . . -5.0(4) no
    C4 C5 C6 C7 . . . . 7.9(4) no
    C4 C5 C6 N1 . . . . -173.5(2) no
    C5 C6 C7 C1 . . . . 18.8(4) no
    N1 C6 C7 Pd1 . . . . 123.18(18) no
    N1 C6 C7 C1 . . . . -159.8(2) no
    C5 C6 C7 Pd1 . . . . -58.2(3) no
    N1 C8 C9 C10 . . . . -0.2(4) no
    C8 C9 C10 N2 . . . . -179.6(2) no
    C8 C9 C10 C11 . . . . 1.1(4) no
    N2 C10 C11 C12 . . . . 179.5(3) no
    C9 C10 C11 C12 . . . . -1.2(4) no
    C10 C11 C12 N1 . . . . 0.5(4) no
data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1567566'
_chemical_name_systematic
;
Diacetonitrile{η³-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}\
palladium(II) bis(tetrafluoroborate)
;
_chemical_formula_moiety     '2(C18 H22 N4 Pd), 4(B F4)'
_chemical_formula_sum     'C18 H22 Br2 F8 N4 Pd1'
_chemical_formula_iupac     '[Pd (C14 H16 N2) (C2 H3 N1)2] (B F4)2'
_chemical_formula_weight     574.39
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
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     20.361(3)
_cell_length_b     8.9068(11)
_cell_length_c     24.876(3)
_cell_angle_alpha     90
_cell_angle_beta     95.035(5)
_cell_angle_gamma     90
_cell_volume     4493.9(10)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     9766
_cell_measurement_theta_min     2.4299
_cell_measurement_theta_max     28.3665
_cell_measurement_temperature     123
_cell_special_details
;
;
_exptl_crystal_description     'fragment'
_exptl_crystal_colour     'red'
_exptl_crystal_size_max     0.310
_exptl_crystal_size_mid     0.245
_exptl_crystal_size_min     0.194
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.698
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     2288
_exptl_absorpt_coefficient_mu     0.905
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_absorpt_correction_T_min     0.7038
_exptl_absorpt_correction_T_max     0.7457
_exptl_special_details
;
Diffractometer operator             C. Jandl,
scanspeed                           5 s per frame,
dx                                  50 mm,
4984 frames measured in 13 data sets,
phi-scans with delta_phi         = 0.5,
omega-scans with delta_omega     = 0.5.
;
_diffrn_ambient_temperature     123
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode FR591'
_diffrn_radiation_monochromator     'MONTEL optic'
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_device     ' κ-geometry diffractometer '
_diffrn_measurement_method     ' phi- and omega-rotation '
_diffrn_detector_area_resol_mean     16
_diffrn_reflns_number     134195
_diffrn_reflns_av_R_equivalents     0.0457
_diffrn_reflns_av_sigmaI/netI     0.0160
_diffrn_reflns_theta_min     2.01
_diffrn_reflns_theta_max     27.88
_diffrn_reflns_theta_full     25.24
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     32
_diffrn_reflns_reduction_process
;
;
_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.
;
_reflns_number_total     10714
_reflns_number_gt     10239
_reflns_threshold_expression     i>2σ(i)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0236
_refine_ls_R_factor_gt     0.0224
_refine_ls_wR_factor_gt     0.0582
_refine_ls_wR_factor_ref     0.0591
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     1.068
_refine_ls_number_reflns     10714
_refine_ls_number_parameters     818
_refine_ls_number_restraints     917
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'W=1/[Σ²(FO²)+(0.0268P)²+3.7858P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.013
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     1.001
_refine_diff_density_min     -0.407
_refine_ls_extinction_method     'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Pd Pd -0.9988 1.0072
                        ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and shelXle (Hübschle et al.,
2011)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen et al.,  2004) and
publCIF
(Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.21054(2) 0.15212(2) 0.50367(2) 0.01910(10)
                                                      Uani d . 1.000 . .
    Pd Pd2 0.47237(2) 0.99683(2) 0.26150(2) 0.01920(10)
                                                      Uani d . 1.000 . .
    N N1 0.28462(7) 0.37054(15) 0.38277(5) 0.0201(3) Uani d . 1.000 . .
    N N2 0.45442(7) 0.47785(16) 0.31091(6) 0.0262(4) Uani d . 1.000 . .
    N N3 0.18291(7) 0.13866(18) 0.58380(6) 0.0284(4) Uani d . 1.000 . .
    N N4 0.3107(5) 0.162(3) 0.5319(9) 0.0267(18) Uani d DUP 0.67(3) . 7
    N N4A 0.3124(10) 0.155(7) 0.5262(19) 0.026(3) Uani d DUP 0.33(3) . 8
    C C1 0.15368(8) 0.11283(19) 0.43092(6) 0.0225(4) Uani d . 1.000 . .
    C C2 0.11186(8) 0.1833(2) 0.46568(7) 0.0242(4) Uani d . 1.000 . .
    C C3 0.09875(8) 0.3422(2) 0.47017(7) 0.0254(5) Uani d . 1.000 . .
    C C4 0.12843(8) 0.4595(2) 0.44706(7) 0.0251(5) Uani d . 1.000 . .
    C C5 0.18557(8) 0.45818(18) 0.41706(6) 0.0221(4) Uani d . 1.000 . .
    C C6 0.22387(8) 0.33879(17) 0.40720(6) 0.0194(4) Uani d . 1.000 . .
    C C7 0.21356(8) 0.18057(17) 0.41799(6) 0.0199(4) Uani d . 1.000 . .
    C C8 0.32742(8) 0.47605(19) 0.40493(7) 0.0253(4) Uani d . 1.000 . .
    C C9 0.38356(9) 0.51289(19) 0.38269(7) 0.0273(5) Uani d . 1.000 . .
    C C10 0.40036(8) 0.44189(17) 0.33453(6) 0.0216(4) Uani d . 1.000 . .
    C C11 0.35562(8) 0.32930(18) 0.31316(6) 0.0224(4) Uani d . 1.000 . .
    C C12 0.29969(8) 0.29820(18) 0.33704(6) 0.0216(4) Uani d . 1.000 . .
    C C13 0.49808(10) 0.5987(2) 0.33128(10) 0.0417(6) Uani d . 1.000 . .
    C C14 0.47898(10) 0.3859(2) 0.26857(8) 0.0341(6) Uani d . 1.000 . .
    C C15 0.16432(8) 0.1362(2) 0.62530(7) 0.0285(5) Uani d . 1.000 . .
    C C16 0.14071(10) 0.1320(3) 0.67886(8) 0.0432(7) Uani d . 1.000 . .
    C C17 0.3640(3) 0.1541(11) 0.5505(4) 0.0301(15) Uani d DUP 0.67(3) . 7
    C C17A 0.3645(7) 0.190(2) 0.5423(8) 0.031(3) Uani d DUP 0.33(3) . 8
    C C18 0.4318(3) 0.1503(15) 0.5744(3) 0.056(2) Uani d DUP 0.67(3) . 7
    C C18A 0.4329(6) 0.217(3) 0.5621(7) 0.059(4) Uani d DUP 0.33(3) . 8
    F F1B 0.6315(3) 0.6970(9) 0.2438(3) 0.0519(16) Uani d DUP 0.521(3) . 3
    F F2B 0.73598(16) 0.6595(6) 0.28235(19) 0.0707(15) Uani d DUP 0.521(3) . 3
    F F3B 0.6522(5) 0.7241(11) 0.3340(3) 0.0418(14) Uani d DUP 0.521(3) . 3
    F F4B 0.65541(19) 0.4960(3) 0.29721(13) 0.0429(9) Uani d DUP 0.521(3) . 3
    N N5 0.56049(7) 0.83766(14) 0.13628(5) 0.0203(3) Uani d . 1.000 . .
    N N6 0.73417(7) 0.85281(16) 0.06120(6) 0.0262(4) Uani d . 1.000 . .
    N N7 0.44145(7) 0.98699(17) 0.34011(6) 0.0268(4) Uani d . 1.000 . .
    N N8 0.57223(7) 1.04190(17) 0.28822(6) 0.0266(4) Uani d . 1.000 . .
    C C19 0.41348(8) 1.02664(19) 0.18934(6) 0.0230(4) Uani d . 1.000 . .
    C C20 0.37674(8) 0.9341(2) 0.22164(6) 0.0253(4) Uani d . 1.000 . .
    C C21 0.37317(8) 0.7720(2) 0.22034(7) 0.0275(5) Uani d . 1.000 . .
    C C22 0.41027(9) 0.6749(2) 0.19379(7) 0.0275(5) Uani d . 1.000 . .
    C C23 0.46901(8) 0.70333(18) 0.16734(6) 0.0239(4) Uani d . 1.000 . .
    C C24 0.49909(8) 0.83689(17) 0.16155(6) 0.0195(4) Uani d . 1.000 . .
    C C25 0.47739(8) 0.98625(17) 0.17564(6) 0.0202(4) Uani d . 1.000 . .
    C C26 0.56776(8) 0.75415(19) 0.09121(6) 0.0248(4) Uani d . 1.000 . .
    C C27 0.62468(8) 0.75438(19) 0.06648(7) 0.0259(4) Uani d . 1.000 . .
    C C28 0.67848(8) 0.84626(17) 0.08598(6) 0.0224(4) Uani d . 1.000 . .
    C C29 0.67006(8) 0.93037(19) 0.13350(7) 0.0252(5) Uani d . 1.000 . .
    C C30 0.61240(8) 0.92242(18) 0.15708(6) 0.0237(4) Uani d . 1.000 . .
    C C31 0.74424(10) 0.7531(2) 0.01597(7) 0.0306(5) Uani d . 1.000 . .
    C C32 0.78523(10) 0.9630(2) 0.07714(9) 0.0392(6) Uani d . 1.000 . .
    C C33 0.41695(8) 0.9904(2) 0.37920(7) 0.0268(5) Uani d . 1.000 . .
    C C34 0.38503(10) 0.9955(3) 0.42897(8) 0.0420(7) Uani d . 1.000 . .
    C C35 0.62405(9) 1.0683(2) 0.30627(7) 0.0321(5) Uani d . 1.000 . .
    C C36 0.69073(11) 1.1033(4) 0.32916(11) 0.0616(9) Uani d . 1.000 . .
    F F5 0.5862(4) 0.3292(11) 0.4958(3) 0.0661(19) Uani d DUP 0.587(3) . 4
    F F6 0.6084(2) 0.1690(6) 0.4310(2) 0.0677(13) Uani d DUP 0.587(3) . 4
    F F7 0.5339(3) 0.3455(7) 0.4116(2) 0.123(2) Uani d DUP 0.587(3) . 4
    F F8 0.5119(3) 0.1623(7) 0.4681(2) 0.0740(18) Uani d DUP 0.587(3) . 4
    B B1B 0.6695(3) 0.6472(6) 0.2891(2) 0.0329(14) Uani d DUP 0.521(3) . 3
    F F9 0.51929(7) 0.43753(13) 0.06427(6) 0.0479(4) Uani d . 1.000 . .
    F F10 0.48138(7) 0.33859(13) 0.13905(4) 0.0401(4) Uani d . 1.000 . .
    F F11 0.51912(6) 0.18387(12) 0.07660(5) 0.0377(3) Uani d . 1.000 . .
    F F12 0.42287(6) 0.31017(14) 0.05854(6) 0.0484(4) Uani d . 1.000 . .
    B B2 0.5597(3) 0.2559(10) 0.4510(3) 0.0510(14) Uani d DUP 0.587(3) . 4
    F F13 0.27015(7) 0.94643(14) 0.31657(5) 0.0446(4) Uani d . 1.000 . .
    F F14 0.24608(7) 0.80656(14) 0.38777(4) 0.0428(4) Uani d . 1.000 . .
    F F15 0.25055(7) 0.69590(14) 0.30576(6) 0.0460(4) Uani d . 1.000 . .
    F F16 0.16742(6) 0.85119(14) 0.32018(6) 0.0442(4) Uani d . 1.000 . .
    F F1 0.6161(3) 0.6763(12) 0.2480(4) 0.0293(16) Uani d DUP 0.365(3) A 1
    F F2 0.70693(19) 0.8218(5) 0.26255(16) 0.0485(11) Uani d DUP 0.365(3) A 1
    F F3 0.6611(8) 0.7349(17) 0.3337(4) 0.050(3) Uani d DUP 0.365(3) A 1
    B B3 0.48595(9) 0.3172(2) 0.08425(7) 0.0215(5) Uani d . 1.000 . .
    F F4 0.7138(3) 0.5741(7) 0.28199(18) 0.0531(16) Uani d DUP 0.365(3) A 1
    F F1A 0.6140(8) 0.693(3) 0.2577(10) 0.038(4) Uani d DUP 0.113(3) B 2
    F F2A 0.7245(7) 0.730(2) 0.2606(6) 0.059(3) Uani d DUP 0.113(3) B 2
    F F3A 0.6782(12) 0.735(3) 0.3372(8) 0.046(3) Uani d DUP 0.113(3) B 2
    B B4 0.23418(9) 0.8247(2) 0.33222(7) 0.0213(5) Uani d . 1.000 . .
    F F4A 0.6854(9) 0.5151(17) 0.2925(7) 0.041(3) Uani d DUP 0.113(3) B 2
    B B1 0.6729(3) 0.6995(9) 0.2815(3) 0.0323(17) Uani d DUP 0.365(3) A 1
    F F5A 0.5687(8) 0.4531(16) 0.4610(7) 0.073(3) Uani d DUP 0.121(3) . 5
    F F6A 0.4919(6) 0.2806(17) 0.4348(6) 0.063(3) Uani d DUP 0.121(3) . 5
    F F7A 0.5986(10) 0.211(3) 0.4379(9) 0.079(4) Uani d DUP 0.121(3) . 5
    F F8A 0.5571(9) 0.272(2) 0.5134(5) 0.085(4) Uani d DUP 0.121(3) . 5
    B B1A 0.6737(7) 0.6685(18) 0.2870(7) 0.039(2) Uani d DUP 0.113(3) B 2
    F F5B 0.5942(9) 0.304(2) 0.5003(5) 0.064(3) Uani d DUP 0.292(3) . 6
    F F6B 0.5944(5) 0.2332(12) 0.4139(4) 0.087(3) Uani d DUP 0.292(3) . 6
    F F7B 0.4995(5) 0.2058(14) 0.4532(4) 0.073(3) Uani d DUP 0.292(3) . 6
    F F8B 0.5425(4) 0.4277(10) 0.4353(4) 0.082(3) Uani d DUP 0.292(3) . 6
    B B2A 0.5554(8) 0.3026(18) 0.4588(7) 0.065(3) Uani d DUP 0.121(3) . 5
    B B2B 0.5559(6) 0.2826(16) 0.4534(6) 0.059(2) Uani d DUP 0.292(3) . 6
    H H1 0.14420 0.00680 0.41950 0.0270 Uiso c RU 1.000 . .
    H H2 0.07780 0.11630 0.47950 0.0290 Uiso c RU 1.000 . .
    H H3 0.06470 0.36820 0.49230 0.0300 Uiso c RU 1.000 . .
    H H4 0.10880 0.55500 0.45130 0.0300 Uiso c RU 1.000 . .
    H H5 0.19790 0.55160 0.40250 0.0260 Uiso c RU 1.000 . .
    H H7 0.24450 0.11120 0.40110 0.0240 Uiso c RU 1.000 . .
    H H8 0.31750 0.52530 0.43710 0.0300 Uiso c RU 1.000 . .
    H H9 0.41210 0.58700 0.39940 0.0330 Uiso c RU 1.000 . .
    H H11 0.36500 0.27530 0.28180 0.0270 Uiso c RU 1.000 . .
    H H12 0.27030 0.22410 0.32150 0.0260 Uiso c RU 1.000 . .
    H H13A 0.52730 0.56200 0.36190 0.0630 Uiso c RU 1.000 . .
    H H13B 0.47170 0.68260 0.34310 0.0630 Uiso c RU 1.000 . .
    H H13C 0.52460 0.63290 0.30260 0.0630 Uiso c RU 1.000 . .
    H H14A 0.49660 0.29150 0.28410 0.0510 Uiso c RU 1.000 . .
    H H14B 0.51400 0.44000 0.25210 0.0510 Uiso c RU 1.000 . .
    H H14C 0.44290 0.36420 0.24100 0.0510 Uiso c RU 1.000 . .
    H H16A 0.17390 0.17650 0.70500 0.0650 Uiso c RU 1.000 . .
    H H16B 0.13280 0.02760 0.68890 0.0650 Uiso c RU 1.000 . .
    H H16C 0.09950 0.18900 0.67870 0.0650 Uiso c RU 1.000 . .
    H H18A 0.45770 0.22690 0.55740 0.0840 Uiso c RUP 0.67(3) . 7
    H H18B 0.45080 0.05100 0.56870 0.0840 Uiso c RUP 0.67(3) . 7
    H H18C 0.43270 0.17030 0.61320 0.0840 Uiso c RUP 0.67(3) . 7
    H H18D 0.46180 0.15660 0.54110 0.0870 Uiso c RUP 0.33(3) . 8
    H H18E 0.43960 0.18760 0.60020 0.0870 Uiso c RUP 0.33(3) . 8
    H H18F 0.44340 0.32340 0.55840 0.0870 Uiso c RUP 0.33(3) . 8
    H H19 0.39650 1.12950 0.17980 0.0280 Uiso c RU 1.000 . .
    H H20 0.33820 0.98450 0.23630 0.0300 Uiso c RU 1.000 . .
    H H21 0.34080 0.72790 0.24060 0.0330 Uiso c RU 1.000 . .
    H H22 0.39530 0.57390 0.19250 0.0330 Uiso c RU 1.000 . .
    H H23 0.48890 0.61860 0.15220 0.0290 Uiso c RU 1.000 . .
    H H25 0.50270 1.07010 0.16040 0.0240 Uiso c RU 1.000 . .
    H H26 0.53200 0.69400 0.07670 0.0300 Uiso c RU 1.000 . .
    H H27 0.62850 0.69240 0.03580 0.0310 Uiso c RU 1.000 . .
    H H29 0.70480 0.99230 0.14880 0.0300 Uiso c RU 1.000 . .
    H H30 0.60810 0.97790 0.18920 0.0280 Uiso c RU 1.000 . .
    H H31A 0.71230 0.77740 -0.01450 0.0460 Uiso c RU 1.000 . .
    H H31B 0.73820 0.64870 0.02690 0.0460 Uiso c RU 1.000 . .
    H H31C 0.78900 0.76630 0.00520 0.0460 Uiso c RU 1.000 . .
    H H32A 0.81610 0.96960 0.04920 0.0590 Uiso c RU 1.000 . .
    H H32B 0.80900 0.93210 0.11130 0.0590 Uiso c RU 1.000 . .
    H H32C 0.76480 1.06130 0.08170 0.0590 Uiso c RU 1.000 . .
    H H34A 0.37770 1.10040 0.43880 0.0630 Uiso c RU 1.000 . .
    H H34B 0.41320 0.94650 0.45780 0.0630 Uiso c RU 1.000 . .
    H H34C 0.34260 0.94320 0.42400 0.0630 Uiso c RU 1.000 . .
    H H36A 0.71610 1.14490 0.30100 0.0920 Uiso c RU 1.000 . .
    H H36B 0.71210 1.01150 0.34360 0.0920 Uiso c RU 1.000 . .
    H H36C 0.68870 1.17690 0.35820 0.0920 Uiso c RU 1.000 . .
_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_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 N3 . . 2.1216(16) yes
    Pd1 N4 . . 2.100(12) yes
    Pd1 C1 . . 2.0905(16) yes
    Pd1 C2 . . 2.1619(17) yes
    Pd1 C7 . . 2.1526(16) yes
    Pd1 N4A . . 2.10(2) yes
    Pd2 N8 . . 2.1213(15) yes
    Pd2 C19 . . 2.0863(16) yes
    Pd2 N7 . . 2.1081(16) yes
    Pd2 C25 . . 2.1493(16) yes
    Pd2 C20 . . 2.1789(17) yes
    N1 C8 . . 1.365(2) no
    N1 C6 . . 1.453(2) no
    N1 C12 . . 1.366(2) no
    N2 C10 . . 1.332(2) no
    N2 C13 . . 1.458(2) no
    N2 C14 . . 1.457(2) no
    N3 C15 . . 1.131(2) no
    N4 C17 . . 1.144(15) no
    N4A C17A . . 1.14(3) no
    C1 C7 . . 1.422(2) yes
    C1 C2 . . 1.413(2) yes
    C2 C3 . . 1.446(3) no
    C3 C4 . . 1.360(2) no
    C4 C5 . . 1.436(2) no
    C5 C6 . . 1.354(2) no
    C6 C7 . . 1.453(2) no
    C8 C9 . . 1.353(2) no
    C9 C10 . . 1.423(2) no
    C10 C11 . . 1.426(2) no
    C11 C12 . . 1.358(2) no
    C15 C16 . . 1.456(3) no
    C17 C18 . . 1.455(9) no
    C17A C18A . . 1.46(2) no
    C1 H1 . . 1.0000 no
    F1B B1B . . 1.383(9) no
    C2 H2 . . 1.0000 no
    F2B B1B . . 1.383(7) no
    C3 H3 . . 0.9500 no
    F3B B1B . . 1.382(10) no
    C4 H4 . . 0.9500 no
    F4B B1B . . 1.395(6) no
    N5 C26 . . 1.364(2) no
    N5 C24 . . 1.448(2) no
    C5 H5 . . 0.9500 no
    N5 C30 . . 1.363(2) no
    N6 C32 . . 1.459(2) no
    N6 C28 . . 1.339(2) no
    N6 C31 . . 1.462(2) no
    C7 H7 . . 1.0000 no
    N7 C33 . . 1.132(2) no
    N8 C35 . . 1.135(2) no
    C8 H8 . . 0.9500 no
    C9 H9 . . 0.9500 no
    C11 H11 . . 0.9500 no
    C12 H12 . . 0.9500 no
    C13 H13C . . 0.9800 no
    C13 H13B . . 0.9800 no
    C13 H13A . . 0.9800 no
    C14 H14A . . 0.9800 no
    C14 H14C . . 0.9800 no
    C14 H14B . . 0.9800 no
    C16 H16A . . 0.9800 no
    C16 H16B . . 0.9800 no
    C16 H16C . . 0.9800 no
    C18 H18A . . 0.9800 no
    C18 H18C . . 0.9800 no
    C18 H18B . . 0.9800 no
    C18A H18F . . 0.9800 no
    C18A H18E . . 0.9800 no
    C18A H18D . . 0.9800 no
    C19 C25 . . 1.420(2) yes
    C19 C20 . . 1.411(2) yes
    C20 C21 . . 1.446(3) no
    C21 C22 . . 1.357(2) no
    C22 C23 . . 1.437(2) no
    C23 C24 . . 1.352(2) no
    C24 C25 . . 1.454(2) no
    C26 C27 . . 1.359(2) no
    C27 C28 . . 1.418(2) no
    C28 C29 . . 1.423(2) no
    C29 C30 . . 1.360(2) no
    C33 C34 . . 1.449(3) no
    C35 C36 . . 1.459(3) no
    F5 B2 . . 1.362(11) no
    F6 B2 . . 1.384(9) no
    F7 B2 . . 1.335(10) no
    F8 B2 . . 1.377(10) no
    C19 H19 . . 1.0000 no
    C20 H20 . . 1.0000 no
    C21 H21 . . 0.9500 no
    C22 H22 . . 0.9500 no
    C23 H23 . . 0.9500 no
    C25 H25 . . 1.0000 no
    C26 H26 . . 0.9500 no
    C27 H27 . . 0.9500 no
    C29 H29 . . 0.9500 no
    C30 H30 . . 0.9500 no
    C31 H31A . . 0.9800 no
    C31 H31B . . 0.9800 no
    C31 H31C . . 0.9800 no
    C32 H32A . . 0.9800 no
    C32 H32C . . 0.9800 no
    C32 H32B . . 0.9800 no
    C34 H34B . . 0.9800 no
    C34 H34C . . 0.9800 no
    C34 H34A . . 0.9800 no
    C36 H36B . . 0.9800 no
    C36 H36C . . 0.9800 no
    C36 H36A . . 0.9800 no
    F9 B3 . . 1.384(2) no
    F10 B3 . . 1.388(2) no
    F11 B3 . . 1.388(2) no
    F12 B3 . . 1.385(2) no
    F13 B4 . . 1.383(2) no
    F14 B4 . . 1.391(2) no
    F15 B4 . . 1.378(2) no
    F16 B4 . . 1.386(2) no
    F1 B1 . . 1.380(10) no
    F2 B1 . . 1.395(9) no
    F3 B1 . . 1.378(13) no
    F4 B1 . . 1.393(10) no
    F1A B1A . . 1.38(2) no
    F2A B1A . . 1.39(2) no
    F3A B1A . . 1.38(3) no
    F4A B1A . . 1.39(2) no
    F5A B2A . . 1.37(2) no
    F6A B2A . . 1.39(2) no
    F7A B2A . . 1.34(3) no
    F8A B2A . . 1.38(2) no
    F5B B2B . . 1.36(2) no
    F6B B2B . . 1.382(17) no
    F7B B2B . . 1.336(17) no
    F8B B2B . . 1.388(17) no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N3 Pd1 N4 . . . 91.0(6) yes
    N3 Pd1 C1 . . . 129.16(6) no
    N3 Pd1 C2 . . . 96.03(6) no
    N3 Pd1 C7 . . . 165.91(6) no
    N3 Pd1 N4A . . . 95.0(12) yes
    N4 Pd1 C1 . . . 138.1(6) no
    N4 Pd1 C2 . . . 168.2(7) no
    N4 Pd1 C7 . . . 102.4(6) no
    C1 Pd1 C2 . . . 38.76(6) no
    C1 Pd1 C7 . . . 39.13(6) no
    N4A Pd1 C1 . . . 133.8(13) no
    C2 Pd1 C7 . . . 70.02(6) no
    N4A Pd1 C2 . . . 166.7(15) no
    N4A Pd1 C7 . . . 98.6(12) no
    C19 Pd2 C20 . . . 38.55(6) no
    C19 Pd2 C25 . . . 39.14(6) no
    C20 Pd2 C25 . . . 69.82(6) no
    N7 Pd2 C19 . . . 127.41(6) no
    N7 Pd2 C20 . . . 94.81(6) no
    N7 Pd2 C25 . . . 164.60(6) no
    N8 Pd2 C19 . . . 135.09(6) no
    N8 Pd2 C20 . . . 169.99(6) no
    N8 Pd2 C25 . . . 101.06(6) no
    N7 Pd2 N8 . . . 94.20(6) yes
    C8 N1 C12 . . . 118.64(14) no
    C6 N1 C12 . . . 121.22(13) no
    C6 N1 C8 . . . 120.13(13) no
    C13 N2 C14 . . . 115.38(15) no
    C10 N2 C14 . . . 122.23(14) no
    C10 N2 C13 . . . 121.77(15) no
    Pd1 N3 C15 . . . 175.34(14) yes
    Pd1 N4 C17 . . . 173(2) yes
    Pd1 N4A C17A . . . 164(4) yes
    Pd1 C1 C2 . . . 73.35(9) no
    Pd1 C1 C7 . . . 72.79(9) no
    C2 C1 C7 . . . 121.64(15) yes
    Pd1 C2 C3 . . . 105.23(11) no
    Pd1 C2 C1 . . . 67.89(9) no
    C1 C2 C3 . . . 127.39(16) no
    C2 C3 C4 . . . 128.86(16) no
    C3 C4 C5 . . . 128.60(16) no
    C4 C5 C6 . . . 127.32(15) no
    C5 C6 C7 . . . 129.30(15) no
    N1 C6 C5 . . . 116.61(14) no
    N1 C6 C7 . . . 114.08(13) no
    Pd1 C7 C6 . . . 108.31(10) no
    C1 C7 C6 . . . 126.42(15) no
    Pd1 C7 C1 . . . 68.07(9) no
    N1 C8 C9 . . . 122.29(16) no
    C8 C9 C10 . . . 120.71(16) no
    N2 C10 C11 . . . 122.04(14) no
    C9 C10 C11 . . . 115.70(14) no
    N2 C10 C9 . . . 122.27(15) no
    C10 C11 C12 . . . 120.87(14) no
    N1 C12 C11 . . . 121.76(15) no
    N3 C15 C16 . . . 179.5(2) no
    N4 C17 C18 . . . 177.8(17) no
    N4A C17A C18A . . . 174(4) no
    C7 C1 H1 . . . 119.00 no
    Pd1 C1 H1 . . . 119.00 no
    C2 C1 H1 . . . 119.00 no
    Pd1 C2 H2 . . . 115.00 no
    C1 C2 H2 . . . 115.00 no
    C3 C2 H2 . . . 115.00 no
    C2 C3 H3 . . . 116.00 no
    C4 C3 H3 . . . 116.00 no
    C5 C4 H4 . . . 116.00 no
    C3 C4 H4 . . . 116.00 no
    C24 N5 C30 . . . 120.53(13) no
    C24 N5 C26 . . . 120.95(13) no
    C26 N5 C30 . . . 118.51(14) no
    C6 C5 H5 . . . 116.00 no
    C4 C5 H5 . . . 116.00 no
    C28 N6 C32 . . . 121.09(15) no
    C28 N6 C31 . . . 120.64(14) no
    C31 N6 C32 . . . 118.23(15) no
    C1 C7 H7 . . . 115.00 no
    C6 C7 H7 . . . 114.00 no
    Pd1 C7 H7 . . . 115.00 no
    Pd2 N7 C33 . . . 170.43(14) yes
    Pd2 N8 C35 . . . 174.76(15) yes
    N1 C8 H8 . . . 119.00 no
    C9 C8 H8 . . . 119.00 no
    C10 C9 H9 . . . 120.00 no
    C8 C9 H9 . . . 120.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 120.00 no
    N1 C12 H12 . . . 119.00 no
    C11 C12 H12 . . . 119.00 no
    N2 C13 H13C . . . 110.00 no
    H13A C13 H13B . . . 109.00 no
    N2 C13 H13B . . . 109.00 no
    H13B C13 H13C . . . 109.00 no
    H13A C13 H13C . . . 109.00 no
    N2 C13 H13A . . . 109.00 no
    N2 C14 H14A . . . 110.00 no
    H14A C14 H14B . . . 109.00 no
    H14A C14 H14C . . . 109.00 no
    H14B C14 H14C . . . 109.00 no
    N2 C14 H14C . . . 109.00 no
    N2 C14 H14B . . . 110.00 no
    C15 C16 H16B . . . 109.00 no
    C15 C16 H16A . . . 109.00 no
    H16B C16 H16C . . . 109.00 no
    H16A C16 H16C . . . 109.00 no
    C15 C16 H16C . . . 110.00 no
    H16A C16 H16B . . . 110.00 no
    C17 C18 H18B . . . 110.00 no
    H18A C18 H18C . . . 110.00 no
    C17 C18 H18C . . . 109.00 no
    H18A C18 H18B . . . 109.00 no
    C17 C18 H18A . . . 110.00 no
    H18B C18 H18C . . . 109.00 no
    C17A C18A H18F . . . 110.00 no
    H18D C18A H18F . . . 110.00 no
    H18E C18A H18F . . . 110.00 no
    H18D C18A H18E . . . 109.00 no
    C17A C18A H18D . . . 109.00 no
    C17A C18A H18E . . . 109.00 no
    Pd2 C19 C20 . . . 74.28(9) no
    Pd2 C19 C25 . . . 72.82(9) no
    C20 C19 C25 . . . 122.11(15) yes
    Pd2 C20 C19 . . . 67.17(9) no
    Pd2 C20 C21 . . . 107.90(11) no
    C19 C20 C21 . . . 126.79(15) no
    C20 C21 C22 . . . 128.18(16) no
    C21 C22 C23 . . . 129.16(16) no
    C22 C23 C24 . . . 127.37(15) no
    N5 C24 C23 . . . 117.85(14) no
    N5 C24 C25 . . . 113.11(13) no
    C23 C24 C25 . . . 129.01(15) no
    Pd2 C25 C19 . . . 68.03(9) no
    Pd2 C25 C24 . . . 108.76(10) no
    C19 C25 C24 . . . 126.42(15) no
    N5 C26 C27 . . . 121.98(15) no
    C26 C27 C28 . . . 120.65(15) no
    N6 C28 C27 . . . 121.85(14) no
    N6 C28 C29 . . . 121.90(15) no
    C27 C28 C29 . . . 116.25(15) no
    C28 C29 C30 . . . 120.18(15) no
    N5 C30 C29 . . . 122.35(14) no
    N7 C33 C34 . . . 179.44(19) no
    N8 C35 C36 . . . 179.5(2) no
    Pd2 C19 H19 . . . 119.00 no
    C20 C19 H19 . . . 119.00 no
    C25 C19 H19 . . . 119.00 no
    Pd2 C20 H20 . . . 115.00 no
    C19 C20 H20 . . . 115.00 no
    C21 C20 H20 . . . 115.00 no
    C20 C21 H21 . . . 116.00 no
    C22 C21 H21 . . . 116.00 no
    C21 C22 H22 . . . 115.00 no
    C23 C22 H22 . . . 115.00 no
    C22 C23 H23 . . . 116.00 no
    C24 C23 H23 . . . 116.00 no
    Pd2 C25 H25 . . . 115.00 no
    C19 C25 H25 . . . 115.00 no
    C24 C25 H25 . . . 114.00 no
    N5 C26 H26 . . . 119.00 no
    C27 C26 H26 . . . 119.00 no
    C26 C27 H27 . . . 120.00 no
    C28 C27 H27 . . . 120.00 no
    C28 C29 H29 . . . 120.00 no
    C30 C29 H29 . . . 120.00 no
    N5 C30 H30 . . . 119.00 no
    C29 C30 H30 . . . 119.00 no
    N6 C31 H31A . . . 109.00 no
    N6 C31 H31B . . . 109.00 no
    N6 C31 H31C . . . 110.00 no
    H31A C31 H31B . . . 110.00 no
    H31A C31 H31C . . . 109.00 no
    H31B C31 H31C . . . 109.00 no
    N6 C32 H32A . . . 110.00 no
    N6 C32 H32B . . . 109.00 no
    N6 C32 H32C . . . 109.00 no
    H32A C32 H32B . . . 109.00 no
    H32A C32 H32C . . . 110.00 no
    H32B C32 H32C . . . 109.00 no
    C33 C34 H34A . . . 109.00 no
    C33 C34 H34B . . . 109.00 no
    C33 C34 H34C . . . 110.00 no
    H34A C34 H34B . . . 109.00 no
    H34A C34 H34C . . . 109.00 no
    H34B C34 H34C . . . 109.00 no
    C35 C36 H36A . . . 109.00 no
    C35 C36 H36B . . . 109.00 no
    C35 C36 H36C . . . 109.00 no
    H36A C36 H36B . . . 109.00 no
    H36A C36 H36C . . . 109.00 no
    H36B C36 H36C . . . 110.00 no
    F1B B1B F2B . . . 111.1(5) no
    F1B B1B F3B . . . 109.6(6) no
    F1B B1B F4B . . . 108.7(5) no
    F2B B1B F3B . . . 112.4(6) no
    F2B B1B F4B . . . 108.1(5) no
    F3B B1B F4B . . . 106.9(5) no
    F5 B2 F6 . . . 108.5(6) no
    F5 B2 F7 . . . 114.6(8) no
    F5 B2 F8 . . . 106.1(6) no
    F6 B2 F7 . . . 108.6(6) no
    F6 B2 F8 . . . 108.7(7) no
    F7 B2 F8 . . . 110.2(6) no
    F9 B3 F10 . . . 108.89(14) no
    F9 B3 F11 . . . 110.70(14) no
    F9 B3 F12 . . . 109.47(14) no
    F10 B3 F11 . . . 109.13(14) no
    F10 B3 F12 . . . 108.69(15) no
    F11 B3 F12 . . . 109.93(14) no
    F13 B4 F14 . . . 108.68(14) no
    F13 B4 F15 . . . 111.21(15) no
    F13 B4 F16 . . . 109.82(14) no
    F14 B4 F15 . . . 110.45(14) no
    F14 B4 F16 . . . 108.44(15) no
    F15 B4 F16 . . . 108.19(14) no
    F1 B1 F2 . . . 109.1(7) no
    F1 B1 F3 . . . 113.4(9) no
    F1 B1 F4 . . . 110.7(7) no
    F2 B1 F3 . . . 105.8(8) no
    F2 B1 F4 . . . 108.4(5) no
    F3 B1 F4 . . . 109.2(8) no
    F1A B1A F2A . . . 110.3(16) no
    F1A B1A F3A . . . 113.4(18) no
    F1A B1A F4A . . . 110.0(17) no
    F2A B1A F3A . . . 105.5(16) no
    F2A B1A F4A . . . 107.8(14) no
    F3A B1A F4A . . . 109.6(17) no
    F5A B2A F6A . . . 109.2(14) no
    F5A B2A F7A . . . 118.6(17) no
    F5A B2A F8A . . . 99.6(15) no
    F6A B2A F7A . . . 111.5(16) no
    F6A B2A F8A . . . 109.7(15) no
    F7A B2A F8A . . . 107.5(17) no
    F5B B2B F6B . . . 109.7(12) no
    F5B B2B F7B . . . 120.2(14) no
    F5B B2B F8B . . . 103.3(13) no
    F6B B2B F7B . . . 112.1(12) no
    F6B B2B F8B . . . 100.0(11) no
    F7B B2B F8B . . . 109.3(11) 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N3 Pd1 C1 C2 . . . . 37.06(13) no
    N3 Pd1 C1 C7 . . . . 168.81(9) no
    N4 Pd1 C1 C2 . . . . -162.4(11) no
    N4 Pd1 C1 C7 . . . . -30.7(11) no
    C2 Pd1 C1 C7 . . . . 131.75(14) no
    C7 Pd1 C1 C2 . . . . -131.75(14) no
    N3 Pd1 C2 C1 . . . . -151.97(10) no
    N3 Pd1 C2 C3 . . . . 83.37(12) no
    C1 Pd1 C2 C3 . . . . -124.66(16) no
    C7 Pd1 C2 C1 . . . . 30.07(10) no
    C7 Pd1 C2 C3 . . . . -94.59(12) no
    N4 Pd1 C7 C1 . . . . 159.6(7) no
    N4 Pd1 C7 C6 . . . . -77.7(8) no
    C1 Pd1 C7 C6 . . . . 122.75(15) no
    C2 Pd1 C7 C1 . . . . -29.81(10) no
    C2 Pd1 C7 C6 . . . . 92.94(12) no
    N8 Pd2 C25 C24 . . . . 82.82(12) no
    C19 Pd2 C25 C24 . . . . -122.63(15) no
    C20 Pd2 C25 C19 . . . . 29.73(10) no
    N7 Pd2 C19 C20 . . . . -37.76(13) no
    N7 Pd2 C19 C25 . . . . -169.44(9) no
    N8 Pd2 C19 C20 . . . . 168.35(10) no
    N8 Pd2 C19 C25 . . . . 36.67(13) no
    C20 Pd2 C19 C25 . . . . -131.68(14) no
    C25 Pd2 C19 C20 . . . . 131.68(14) no
    N7 Pd2 C20 C19 . . . . 150.79(10) no
    N7 Pd2 C20 C21 . . . . -86.07(11) no
    C19 Pd2 C20 C21 . . . . 123.15(15) no
    C25 Pd2 C20 C19 . . . . -30.15(9) no
    C25 Pd2 C20 C21 . . . . 93.00(12) no
    N8 Pd2 C25 C19 . . . . -154.56(10) no
    C20 Pd2 C25 C24 . . . . -92.90(12) no
    C8 N1 C6 C7 . . . . -127.97(15) yes
    C12 N1 C6 C5 . . . . -127.41(16) no
    C8 N1 C6 C5 . . . . 51.5(2) no
    C12 N1 C6 C7 . . . . 53.12(19) yes
    C6 N1 C8 C9 . . . . -177.87(15) no
    C12 N1 C8 C9 . . . . 1.1(2) no
    C6 N1 C12 C11 . . . . 178.52(14) no
    C8 N1 C12 C11 . . . . -0.4(2) no
    C13 N2 C10 C9 . . . . -3.6(2) no
    C13 N2 C10 C11 . . . . 176.59(16) no
    C14 N2 C10 C9 . . . . 167.04(16) no
    C14 N2 C10 C11 . . . . -12.8(2) no
    Pd1 C1 C2 C3 . . . . 92.65(17) no
    C7 C1 C2 Pd1 . . . . -56.84(14) no
    C7 C1 C2 C3 . . . . 35.8(3) no
    Pd1 C1 C7 C6 . . . . -97.12(15) no
    C2 C1 C7 Pd1 . . . . 57.10(14) no
    C2 C1 C7 C6 . . . . -40.0(2) no
    C1 C2 C3 C4 . . . . -8.1(3) no
    Pd1 C2 C3 C4 . . . . 65.5(2) no
    C2 C3 C4 C5 . . . . -7.8(3) no
    C3 C4 C5 C6 . . . . -2.8(3) no
    C4 C5 C6 N1 . . . . -171.00(15) no
    C4 C5 C6 C7 . . . . 8.4(3) no
    N1 C6 C7 C1 . . . . -166.06(14) no
    C5 C6 C7 Pd1 . . . . -61.29(19) no
    N1 C6 C7 Pd1 . . . . 118.10(12) no
    C5 C6 C7 C1 . . . . 14.6(3) no
    N1 C8 C9 C10 . . . . 0.0(3) no
    C8 C9 C10 N2 . . . . 178.44(16) no
    C8 C9 C10 C11 . . . . -1.7(2) no
    C9 C10 C11 C12 . . . . 2.3(2) no
    N2 C10 C11 C12 . . . . -177.81(15) no
    C10 C11 C12 N1 . . . . -1.3(2) no
    C26 N5 C24 C23 . . . . 43.5(2) no
    C26 N5 C24 C25 . . . . -134.42(15) yes
    C30 N5 C24 C23 . . . . -136.58(15) no
    C30 N5 C24 C25 . . . . 45.47(19) yes
    C24 N5 C26 C27 . . . . 179.28(15) no
    C30 N5 C26 C27 . . . . -0.6(2) no
    C24 N5 C30 C29 . . . . -177.64(15) no
    C26 N5 C30 C29 . . . . 2.3(2) no
    C31 N6 C28 C27 . . . . -6.4(2) no
    C31 N6 C28 C29 . . . . 173.29(15) no
    C32 N6 C28 C27 . . . . 171.30(16) no
    C32 N6 C28 C29 . . . . -9.1(2) no
    Pd2 C19 C20 C21 . . . . -95.84(16) no
    C25 C19 C20 Pd2 . . . . 57.40(14) no
    C25 C19 C20 C21 . . . . -38.4(2) no
    Pd2 C19 C25 C24 . . . . 97.66(15) no
    C20 C19 C25 Pd2 . . . . -58.08(14) no
    C20 C19 C25 C24 . . . . 39.6(2) no
    Pd2 C20 C21 C22 . . . . -64.8(2) no
    C19 C20 C21 C22 . . . . 9.7(3) no
    C20 C21 C22 C23 . . . . 11.0(3) no
    C21 C22 C23 C24 . . . . -2.6(3) no
    C22 C23 C24 N5 . . . . 176.11(15) no
    C22 C23 C24 C25 . . . . -6.3(3) no
    N5 C24 C25 Pd2 . . . . -119.08(12) no
    N5 C24 C25 C19 . . . . 164.83(14) no
    C23 C24 C25 Pd2 . . . . 63.25(19) no
    C23 C24 C25 C19 . . . . -12.8(3) no
    N5 C26 C27 C28 . . . . -2.0(3) no
    C26 C27 C28 N6 . . . . -177.48(16) no
    C26 C27 C28 C29 . . . . 2.9(2) no
    N6 C28 C29 C30 . . . . 179.05(15) no
    C27 C28 C29 C30 . . . . -1.3(2) no
    C28 C29 C30 N5 . . . . -1.3(2) no
