##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2003-09-05
_journal_date_accepted     2003-09-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue     11
_journal_page_first     m970
_journal_page_last     m971
_journal_paper_category     EM
_publ_contact_author
;
       Dr. Thomas Strassner,
       Anorganisch-chemisches Institut der
       Technischen Universität München,
       Lichtenbergstrasse 4,
       D-85747 Garching bei München,
       Germany.
;
_publ_contact_author_email     thomas.strassner@ch.tum.de
_publ_contact_author_fax     ' +49(0)89 289 13473'
_publ_contact_author_phone     '+49(0)89 289 13174'
_publ_section_title
;
Dibromo(1,1'-dimethyl-3,3'-methylenediimidazolin-2,2'-diyl)palladium(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Herdtweck, E.'
;
       Anorganisch-chemisches Institut der
       Technischen Universität München,
       Lichtenbergstraße 4,
       D-85747 Garching bei München,
       Germany.
;
    'Muehlhofer, M.'
;
       Anorganisch-chemisches Institut der
       Technischen Universität München,
       Lichtenbergstraße 4,
       D-85747 Garching bei München,
       Germany.
;
    'Strassner, T.'
;
       Anorganisch-chemisches Institut der
       Technischen Universität München,
       Lichtenbergstraße 4,
       D-85747 Garching bei München,
       Germany.
;
data_I
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H12 Br2 N4 Pd'
_chemical_formula_sum     'C9 H12 Br2 N4 Pd'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Pd Br2 (C9 H12 N4)]'
_chemical_formula_weight     442.45
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    1/2-x,1/2+y,1/2-z
    -x,-y,-z
    1/2+x,1/2-y,1/2+z
_cell_length_a     8.56140(10)
_cell_length_b     16.0701(2)
_cell_length_c     10.2978(2)
_cell_angle_alpha     90.00
_cell_angle_beta     110.4670(7)
_cell_angle_gamma     90.00
_cell_volume     1327.36(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2524
_cell_measurement_theta_min     2.46
_cell_measurement_theta_max     25.33
_cell_measurement_temperature     293.0(10)
_exptl_crystal_description     'fragment'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.46
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     2.214
_exptl_crystal_density_meas     none
_exptl_crystal_density_method     none
_exptl_crystal_F_000     840
_exptl_absorpt_coefficient_mu     7.398
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
Denzo-SMN (Nonius, 2001b),
;
_exptl_absorpt_correction_T_min     0.103
_exptl_absorpt_correction_T_max     0.330
_exptl_special_details
;
Diffractometer operator             E. Herdtweck
scanspeed                           2 x 10 s per film
repetition                               1
dx                                        40
417 films measured in 6 data set
set 1:             phi-scan with delta_phi = 2.0
set 2 to 6 omega-scan with delta_omega = 2.0
;
_diffrn_ambient_temperature     293.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Nonius FR 591 rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius κ-CCD'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'φ and ω rotation'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     23418
_diffrn_reflns_av_R_equivalents     0.060
_diffrn_reflns_av_sigmaI/netI     0.0208
_diffrn_reflns_theta_min     2.46
_diffrn_reflns_theta_max     25.33
_diffrn_reflns_theta_full     25.33
_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     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement on F² for ALL reflections except for 0 with very negative F²
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F², conventional R-factors R
 are based on F, with F set to zero for negative F². The observed criterion
 of F² > 2sigma(F²) is used only for calculating  R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2422
_reflns_number_gt     2130
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0401
_refine_ls_R_factor_gt     0.0337
_refine_ls_wR_factor_gt     0.0909
_refine_ls_wR_factor_ref     0.0950
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_restrained_S_all     1.057
_refine_ls_number_reflns     2422
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0687P)²+0.4868P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.004
_refine_diff_density_min     -0.784
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 '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'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'KappaCCD Control Software (Nonius, 2001)'
_computing_cell_refinement     'DENZO (Nonius, 2001)'
_computing_data_reduction     'DENZO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1998)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'PLATON'
loop_
    _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_type_symbol
    Pd 0.47928(4) 0.02414(2) 0.26073(3) 0.02990(10)
                                                  Uani . . 1.000 Pd
    Br1 0.62783(6) -0.11179(3) 0.28057(6) 0.0446(2) Uani . . 1.000 Br
    Br2 0.74460(6) 0.10222(3) 0.37120(5) 0.0456(2) Uani . . 1.000 Br
    N1 0.3395(5) 0.2008(2) 0.1920(4) 0.0409(12) Uani . . 1.000 N
    N2 0.2193(5) 0.1264(2) 0.3014(4) 0.0384(12) Uani . . 1.000 N
    N3 0.1446(5) -0.0138(2) 0.2551(4) 0.0361(12) Uani . . 1.000 N
    N4 0.1835(5) -0.0851(2) 0.0935(4) 0.0372(12) Uani . . 1.000 N
    C1 0.3448(6) 0.1260(3) 0.2505(5) 0.0370(16) Uani . . 1.000 C
    C2 0.2105(6) 0.2479(3) 0.2049(5) 0.0496(17) Uani . . 1.000 C
    C3 0.1348(6) 0.2018(3) 0.2729(5) 0.0459(17) Uani . . 1.000 C
    C4 0.4494(8) 0.2275(3) 0.1173(6) 0.058(2) Uani . . 1.000 C
    C5 0.1741(6) 0.0513(3) 0.3596(5) 0.0422(17) Uani . . 1.000 C
    C6 0.2593(6) -0.0305(3) 0.1951(5) 0.0338(14) Uani . . 1.000 C
    C7 0.0247(6) -0.1034(3) 0.0919(6) 0.0478(17) Uani . . 1.000 C
    C8 -0.0006(6) -0.0584(3) 0.1919(6) 0.0468(17) Uani . . 1.000 C
    C9 0.2535(7) -0.1174(3) -0.0079(5) 0.0515(17) Uani . . 1.000 C
    H21 0.18180 0.30180 0.17220 0.0600 Uiso calc R 1.000 H
    H31 0.04340 0.21710 0.29660 0.0560 Uiso calc R 1.000 H
    H41 0.45050 0.28720 0.11300 0.0700 Uiso calc R 1.000 H
    H42 0.40880 0.20520 0.02490 0.0700 Uiso calc R 1.000 H
    H43 0.56040 0.20760 0.16510 0.0700 Uiso calc R 1.000 H
    H51 0.26370 0.03520 0.44370 0.0500 Uiso calc R 1.000 H
    H52 0.07440 0.06080 0.38170 0.0500 Uiso calc R 1.000 H
    H71 -0.05040 -0.14020 0.03220 0.0580 Uiso calc R 1.000 H
    H81 -0.09660 -0.05740 0.21460 0.0560 Uiso calc R 1.000 H
    H91 0.25300 -0.17710 -0.00590 0.0620 Uiso calc R 1.000 H
    H92 0.36580 -0.09780 0.01490 0.0620 Uiso calc R 1.000 H
    H93 0.18730 -0.09840 -0.09890 0.0620 Uiso calc R 1.000 H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Pd 0.0285(2) 0.0294(2) 0.0331(2) 0.00100(10)
                                               0.0124(2) 0.00000(10)
    Br1 0.0363(3) 0.0338(3) 0.0635(4) 0.0022(2) 0.0173(3) -0.0033(2)
    Br2 0.0387(3) 0.0440(3) 0.0513(3) -0.0082(2) 0.0121(2) -0.0033(2)
    N1 0.041(2) 0.035(2) 0.044(2) 0.0060(17) 0.0116(18) 0.0006(17)
    N2 0.038(2) 0.038(2) 0.040(2) 0.0055(17) 0.0145(18) -0.0049(16)
    N3 0.034(2) 0.040(2) 0.036(2) 0.0010(16) 0.0144(17) 0.0032(16)
    N4 0.035(2) 0.037(2) 0.037(2) -0.0013(17) 0.0094(17) -0.0016(17)
    C1 0.037(3) 0.040(3) 0.033(2) 0.003(2) 0.011(2) -0.0056(19)
    C2 0.050(3) 0.033(3) 0.060(3) 0.010(2) 0.012(3) -0.010(2)
    C3 0.040(3) 0.046(3) 0.053(3) 0.007(2) 0.018(2) -0.013(2)
    C4 0.068(4) 0.044(3) 0.071(4) 0.009(3) 0.034(3) 0.018(3)
    C5 0.043(3) 0.049(3) 0.039(3) 0.004(2) 0.020(2) -0.003(2)
    C6 0.036(3) 0.036(2) 0.032(2) 0.0021(19) 0.015(2) 0.0039(18)
    C7 0.035(3) 0.047(3) 0.053(3) -0.006(2) 0.005(2) -0.001(2)
    C8 0.034(3) 0.049(3) 0.061(3) -0.005(2) 0.021(2) 0.004(3)
    C9 0.056(3) 0.056(3) 0.041(3) 0.002(3) 0.015(3) -0.012(2)
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
    Pd Br1 . . 2.4999(6) yes
    Pd Br2 . . 2.4942(6) yes
    Pd C1 . . 1.983(5) yes
    Pd C6 . . 1.971(5) yes
    N1 C1 . . 1.338(6) no
    N1 C2 . . 1.383(7) no
    N1 C4 . . 1.472(8) no
    N2 C1 . . 1.350(7) no
    N2 C3 . . 1.389(6) no
    N2 C5 . . 1.459(6) no
    N3 C5 . . 1.458(6) no
    N3 C6 . . 1.357(7) no
    N3 C8 . . 1.384(7) no
    N4 C6 . . 1.346(6) no
    N4 C7 . . 1.385(7) no
    N4 C9 . . 1.469(7) no
    C2 C3 . . 1.333(7) no
    C7 C8 . . 1.337(8) no
    C2 H21 . . 0.93 no
    C3 H31 . . 0.93 no
    C4 H41 . . 0.96 no
    C4 H42 . . 0.96 no
    C4 H43 . . 0.96 no
    C5 H51 . . 0.97 no
    C5 H52 . . 0.97 no
    C7 H71 . . 0.93 no
    C8 H81 . . 0.93 no
    C9 H91 . . 0.96 no
    C9 H92 . . 0.96 no
    C9 H93 . . 0.96 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Pd C5 4.177(5) . 3_656 no
    Pd H51 3.0692 . . no
    Pd H92 3.0778 . . no
    Pd H43 3.2591 . . no
    Pd H51 3.2143 . 3_656 no
    Br1 C8 3.704(6) . 1_655 no
    Br1 C9 3.528(5) . . no
    Br1 C3 3.670(5) . 2_545 no
    Br1 C2 3.715(5) . 2_545 no
    Br1 C5 3.627(5) . 3_656 no
    Br2 C4 3.557(6) . . no
    Br2 C5 3.593(5) . 3_656 no
    Br2 C4 3.725(5) . 4_555 no
    Br1 H31 3.0866 . 2_545 no
    Br1 H81 2.8129 . 1_655 no
    Br1 H92 2.8768 . . no
    Br1 H21 3.1770 . 2_545 no
    Br1 H51 2.9318 . 3_656 no
    Br2 H43 2.7420 . . no
    Br2 H52 2.8659 . 1_655 no
    Br2 H51 2.9343 . 3_656 no
    Br2 H93 3.0578 . 3_655 no
    Br2 H41 3.0653 . 4_555 no
    N4 C2 3.319(6) . 2_545 no
    N1 H71 2.8998 . 3_555 no
    N4 H21 2.9170 . 2_545 no
    C2 Br1 3.715(5) . 2_555 no
    C2 N4 3.319(6) . 2_555 no
    C2 C7 3.451(7) . 2_555 no
    C3 Br1 3.670(5) . 2_555 no
    C4 Br2 3.557(6) . . no
    C4 Br2 3.725(5) . 4_454 no
    C4 C9 3.588(9) . 3_655 no
    C5 Br1 3.627(5) . 3_656 no
    C5 Br2 3.593(5) . 3_656 no
    C5 Pd 4.177(5) . 3_656 no
    C7 C2 3.451(7) . 2_545 no
    C8 Br1 3.704(6) . 1_455 no
    C9 C4 3.588(9) . 3_655 no
    C9 Br1 3.528(5) . . no
    C2 H71 2.9147 . 3_555 no
    C3 H91 2.9758 . 2_555 no
    C6 H21 2.9837 . 2_545 no
    C8 H93 2.9582 . 3_555 no
    C9 H43 3.0106 . 3_655 no
    H21 H41 2.5883 . . no
    H21 Br1 3.1770 . 2_555 no
    H21 N4 2.9170 . 2_555 no
    H21 C6 2.9837 . 2_555 no
    H31 Br1 3.0866 . 2_555 no
    H41 H21 2.5883 . . no
    H41 Br2 3.0653 . 4_454 no
    H43 Pd 3.2591 . . no
    H43 Br2 2.7420 . . no
    H43 C9 3.0106 . 3_655 no
    H51 Pd 3.0692 . . no
    H51 Pd 3.2143 . 3_656 no
    H51 Br1 2.9318 . 3_656 no
    H51 Br2 2.9343 . 3_656 no
    H52 Br2 2.8660 . 1_455 no
    H71 N1 2.8998 . 3_555 no
    H71 C2 2.9147 . 3_555 no
    H81 Br1 2.8129 . 1_455 no
    H91 C3 2.9758 . 2_545 no
    H92 Pd 3.0778 . . no
    H92 Br1 2.8768 . . no
    H93 Br2 3.0578 . 3_655 no
    H93 C8 2.9582 . 3_555 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 Pd Br2 . . . 92.64(2) yes
    Br1 Pd C1 . . . 174.34(15) yes
    Br1 Pd C6 . . . 92.09(15) yes
    Br2 Pd C1 . . . 91.62(15) yes
    Br2 Pd C6 . . . 171.56(15) yes
    C1 Pd C6 . . . 83.2(2) yes
    C1 N1 C2 . . . 110.5(4) no
    C1 N1 C4 . . . 124.7(4) no
    C2 N1 C4 . . . 124.6(4) no
    C1 N2 C3 . . . 110.4(4) no
    C1 N2 C5 . . . 121.1(4) no
    C3 N2 C5 . . . 128.0(4) no
    C5 N3 C6 . . . 120.8(4) no
    C5 N3 C8 . . . 127.9(4) no
    C6 N3 C8 . . . 110.9(4) no
    C6 N4 C7 . . . 110.6(4) no
    C6 N4 C9 . . . 125.3(5) no
    C7 N4 C9 . . . 124.0(4) no
    Pd C1 N1 . . . 133.9(4) no
    Pd C1 N2 . . . 120.6(3) no
    N1 C1 N2 . . . 105.3(4) no
    N1 C2 C3 . . . 107.3(4) no
    N2 C3 C2 . . . 106.4(5) no
    N2 C5 N3 . . . 107.0(4) no
    Pd C6 N3 . . . 120.8(3) no
    Pd C6 N4 . . . 134.5(4) no
    N3 C6 N4 . . . 104.7(4) no
    N4 C7 C8 . . . 107.4(5) no
    N3 C8 C7 . . . 106.4(5) no
    N1 C2 H21 . . . 126.39 no
    C3 C2 H21 . . . 126.30 no
    N2 C3 H31 . . . 126.78 no
    C2 C3 H31 . . . 126.79 no
    N1 C4 H41 . . . 109.48 no
    N1 C4 H42 . . . 109.43 no
    N1 C4 H43 . . . 109.52 no
    H41 C4 H42 . . . 109.44 no
    H41 C4 H43 . . . 109.43 no
    H42 C4 H43 . . . 109.52 no
    N2 C5 H51 . . . 110.30 no
    N2 C5 H52 . . . 110.37 no
    N3 C5 H51 . . . 110.27 no
    N3 C5 H52 . . . 110.29 no
    H51 C5 H52 . . . 108.59 no
    N4 C7 H71 . . . 126.27 no
    C8 C7 H71 . . . 126.34 no
    N3 C8 H81 . . . 126.88 no
    C7 C8 H81 . . . 126.77 no
    N4 C9 H91 . . . 109.40 no
    N4 C9 H92 . . . 109.46 no
    N4 C9 H93 . . . 109.47 no
    H91 C9 H92 . . . 109.54 no
    H91 C9 H93 . . . 109.48 no
    H92 C9 H93 . . . 109.48 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
    Br2 Pd C1 N1 . . . . 57.8(5) no
    Br2 Pd C1 N2 . . . . -127.8(4) no
    C6 Pd C1 N1 . . . . -128.9(5) no
    C6 Pd C1 N2 . . . . 45.5(4) no
    Br1 Pd C6 N3 . . . . 129.4(4) no
    Br1 Pd C6 N4 . . . . -52.1(5) no
    C1 Pd C6 N3 . . . . -47.4(4) no
    C1 Pd C6 N4 . . . . 131.1(5) no
    C2 N1 C1 Pd . . . . 174.5(4) no
    C2 N1 C1 N2 . . . . -0.5(5) no
    C4 N1 C1 Pd . . . . -2.2(8) no
    C4 N1 C1 N2 . . . . -177.2(4) no
    C1 N1 C2 C3 . . . . 0.2(6) no
    C4 N1 C2 C3 . . . . 177.0(5) no
    C3 N2 C1 Pd . . . . -175.2(3) no
    C3 N2 C1 N1 . . . . 0.6(5) no
    C5 N2 C1 Pd . . . . -2.8(6) no
    C5 N2 C1 N1 . . . . 173.0(4) no
    C1 N2 C3 C2 . . . . -0.5(5) no
    C5 N2 C3 C2 . . . . -172.3(4) no
    C1 N2 C5 N3 . . . . -53.6(6) no
    C3 N2 C5 N3 . . . . 117.4(5) no
    C6 N3 C5 N2 . . . . 51.5(6) no
    C8 N3 C5 N2 . . . . -120.1(5) no
    C5 N3 C6 Pd . . . . 6.5(6) no
    C5 N3 C6 N4 . . . . -172.4(4) no
    C8 N3 C6 Pd . . . . 179.5(3) no
    C8 N3 C6 N4 . . . . 0.6(5) no
    C5 N3 C8 C7 . . . . 172.5(4) no
    C6 N3 C8 C7 . . . . 0.2(6) no
    C7 N4 C6 Pd . . . . -179.8(4) no
    C7 N4 C6 N3 . . . . -1.1(5) no
    C9 N4 C6 Pd . . . . -3.3(7) no
    C9 N4 C6 N3 . . . . 175.3(4) no
    C6 N4 C7 C8 . . . . 1.3(6) no
    C9 N4 C7 C8 . . . . -175.2(4) no
    N1 C2 C3 N2 . . . . 0.1(5) no
    N4 C7 C8 N3 . . . . -0.8(6) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C4 H43 Br2 . 0.96 2.74 3.557(6) 143 no
    C5 H52 Br2 1_455 0.97 2.87 3.809(5) 165 no
    C8 H81 Br1 1_455 0.93 2.81 3.704(6) 161 no
    C9 H92 Br1 . 0.96 2.88 3.528(5) 126 no
