# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H78 Cl2 N4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H82 Cl6 N4 Pd2'
_chemical_formula_weight         1356.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   19.3028(6)
_cell_length_b                   14.8149(4)
_cell_length_c                   23.5131(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6724.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8031
_cell_measurement_theta_min      2.8774
_cell_measurement_theta_max      29.4775

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28239
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6248
_reflns_number_gt                4318
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+24.1285P] where P=(Fo^2^+2Fc^2^)/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         6248
_refine_ls_number_parameters     413
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1823(16) 0.2180(19) 0.2232(11) 0.040(2) Uani 0.661(8) 1 d P A 1
H1AA H 0.2204 0.2195 0.1970 0.059 Uiso 0.661(8) 1 calc PR A 1
H1AB H 0.1858 0.1652 0.2467 0.059 Uiso 0.661(8) 1 calc PR A 1
H1AC H 0.1834 0.2710 0.2467 0.059 Uiso 0.661(8) 1 calc PR A 1
Cl1 Cl 0.05842(16) 0.33675(18) 0.22955(14) 0.0384(9) Uani 0.661(8) 1 d P A 1
Cl2 Cl 0.1838(7) 0.2342(8) 0.2348(5) 0.040(2) Uani 0.339(8) 1 d P A 2
C1B C 0.0421(17) 0.3146(19) 0.2259(14) 0.0384(9) Uani 0.339(8) 1 d P A 2
H1BA H 0.0469 0.3022 0.2658 0.058 Uiso 0.339(8) 1 calc PR A 2
H1BB H -0.0062 0.3156 0.2160 0.058 Uiso 0.339(8) 1 calc PR A 2
H1BC H 0.0624 0.3722 0.2174 0.058 Uiso 0.339(8) 1 calc PR A 2
Cl4 Cl 0.0568(3) 0.3389(3) 0.40825(14) 0.1710(18) Uani 1 1 d . A .
C1 C -0.0663(3) 0.2329(4) 0.1332(2) 0.0269(11) Uani 1 1 d . B .
C2 C -0.1198(3) 0.1845(4) 0.1598(2) 0.0314(12) Uani 1 1 d . . .
C3 C -0.1836(3) 0.2255(4) 0.1618(3) 0.0416(15) Uani 1 1 d . . .
H3 H -0.2205 0.1952 0.1787 0.050 Uiso 1 1 calc R . .
C4 C -0.1941(3) 0.3097(5) 0.1397(3) 0.060(2) Uani 1 1 d . . .
H4 H -0.2380 0.3353 0.1412 0.072 Uiso 1 1 calc R . .
C5 C -0.1407(3) 0.3566(5) 0.1155(3) 0.057(2) Uani 1 1 d . . .
H5 H -0.1487 0.4142 0.1012 0.068 Uiso 1 1 calc R . .
C6 C -0.0754(3) 0.3198(4) 0.1119(3) 0.0377(14) Uani 1 1 d . . .
C7 C -0.0150(3) 0.3691(4) 0.0842(3) 0.0473(17) Uani 1 1 d . . .
H7 H 0.0277 0.3427 0.0992 0.057 Uiso 1 1 calc R . .
C8 C -0.0154(4) 0.3528(6) 0.0195(3) 0.072(2) Uani 1 1 d . . .
H8A H -0.0155 0.2891 0.0121 0.108 Uiso 1 1 calc R . .
H8B H 0.0252 0.3795 0.0029 0.108 Uiso 1 1 calc R . .
H8C H -0.0560 0.3797 0.0031 0.108 Uiso 1 1 calc R . .
C9 C -0.0137(4) 0.4691(5) 0.0982(4) 0.067(2) Uani 1 1 d . . .
H9A H -0.0538 0.4978 0.0822 0.100 Uiso 1 1 calc R . .
H9B H 0.0274 0.4959 0.0826 0.100 Uiso 1 1 calc R . .
H9C H -0.0139 0.4769 0.1387 0.100 Uiso 1 1 calc R . .
C10 C -0.1068(3) 0.0934(4) 0.1881(3) 0.0386(14) Uani 1 1 d . . .
H10 H -0.0690 0.0640 0.1673 0.046 Uiso 1 1 calc R . .
C11 C -0.0828(5) 0.1063(5) 0.2485(3) 0.074(3) Uani 1 1 d . . .
H11A H -0.0424 0.1440 0.2489 0.111 Uiso 1 1 calc R . .
H11B H -0.0719 0.0486 0.2648 0.111 Uiso 1 1 calc R . .
H11C H -0.1190 0.1344 0.2702 0.111 Uiso 1 1 calc R . .
C12 C -0.1691(5) 0.0306(5) 0.1858(4) 0.080(3) Uani 1 1 d . . .
H12A H -0.2050 0.0536 0.2101 0.120 Uiso 1 1 calc R . .
H12B H -0.1557 -0.0285 0.1985 0.120 Uiso 1 1 calc R . .
H12C H -0.1860 0.0270 0.1475 0.120 Uiso 1 1 calc R . .
C13 C 0.0103(3) 0.1313(4) 0.0918(2) 0.0293(12) Uani 1 1 d . B .
C14 C -0.0328(3) 0.0911(4) 0.0466(2) 0.0349(13) Uani 1 1 d . . .
C15 C -0.0983(3) 0.1012(4) 0.0244(2) 0.0338(13) Uani 1 1 d . . .
H15 H -0.1281 0.1438 0.0401 0.041 Uiso 1 1 calc R . .
C16 C 0.0107(3) 0.0259(4) 0.0223(2) 0.0375(14) Uani 1 1 d . . .
C17 C 0.0776(3) 0.0168(4) 0.0452(2) 0.0361(14) Uani 1 1 d . . .
C18 C 0.0796(3) 0.0851(4) 0.0909(2) 0.0295(12) Uani 1 1 d . B .
C19 C 0.1210(3) -0.0477(4) 0.0219(2) 0.0365(14) Uani 1 1 d . . .
H19 H 0.1652 -0.0560 0.0367 0.044 Uiso 1 1 calc R . .
C20 C 0.1896(3) 0.0603(3) 0.1293(2) 0.0254(11) Uani 1 1 d . B .
C21 C 0.1936(3) -0.0153(4) 0.1637(3) 0.0436(15) Uani 1 1 d . B .
C22 C 0.2572(4) -0.0586(5) 0.1658(3) 0.0557(19) Uani 1 1 d . . .
H22 H 0.2621 -0.1095 0.1887 0.067 Uiso 1 1 calc R . .
C23 C 0.3128(3) -0.0288(5) 0.1353(3) 0.0514(17) Uani 1 1 d . . .
H23 H 0.3549 -0.0592 0.1375 0.062 Uiso 1 1 calc R . .
C24 C 0.3064(3) 0.0453(5) 0.1020(3) 0.0522(18) Uani 1 1 d . B .
H24 H 0.3445 0.0650 0.0812 0.063 Uiso 1 1 calc R . .
C25 C 0.2447(3) 0.0926(4) 0.0981(3) 0.0429(15) Uani 1 1 d . . .
C26A C 0.2424(10) 0.1842(13) 0.0733(8) 0.063(4) Uani 0.540(16) 1 d PU B 1
H26A H 0.2052 0.2173 0.0925 0.076 Uiso 0.540(16) 1 calc PR B 1
C27A C 0.2178(11) 0.1655(12) 0.0100(8) 0.080(4) Uani 0.540(16) 1 d PU B 1
H27A H 0.2450 0.1176 -0.0060 0.120 Uiso 0.540(16) 1 calc PR B 1
H27B H 0.2236 0.2192 -0.0123 0.120 Uiso 0.540(16) 1 calc PR B 1
H27C H 0.1698 0.1484 0.0101 0.120 Uiso 0.540(16) 1 calc PR B 1
C28A C 0.3098(11) 0.2397(12) 0.0802(10) 0.083(5) Uani 0.540(16) 1 d PU B 1
H28A H 0.3261 0.2344 0.1186 0.124 Uiso 0.540(16) 1 calc PR B 1
H28B H 0.3005 0.3019 0.0718 0.124 Uiso 0.540(16) 1 calc PR B 1
H28C H 0.3444 0.2171 0.0546 0.124 Uiso 0.540(16) 1 calc PR B 1
C26B C 0.2313(11) 0.1654(14) 0.0501(10) 0.055(4) Uani 0.460(16) 1 d PU B 2
H26B H 0.1819 0.1792 0.0458 0.066 Uiso 0.460(16) 1 calc PR B 2
C27B C 0.2655(13) 0.1474(15) -0.0067(9) 0.089(6) Uani 0.460(16) 1 d PU B 2
H27D H 0.3087 0.1166 -0.0007 0.133 Uiso 0.460(16) 1 calc PR B 2
H27E H 0.2739 0.2036 -0.0258 0.133 Uiso 0.460(16) 1 calc PR B 2
H27F H 0.2357 0.1105 -0.0296 0.133 Uiso 0.460(16) 1 calc PR B 2
C28B C 0.2719(15) 0.2458(16) 0.0600(10) 0.088(5) Uani 0.460(16) 1 d PU B 2
H28D H 0.2687 0.2625 0.0994 0.131 Uiso 0.460(16) 1 calc PR B 2
H28E H 0.2545 0.2941 0.0368 0.131 Uiso 0.460(16) 1 calc PR B 2
H28F H 0.3194 0.2343 0.0504 0.131 Uiso 0.460(16) 1 calc PR B 2
C29 C 0.1302(5) -0.0523(6) 0.1958(4) 0.091(3) Uani 1 1 d D . .
H29 H 0.0917 -0.0315 0.1721 0.109 Uiso 0.57(3) 1 calc PR C 1
H29A H 0.0874 -0.0188 0.1883 0.109 Uiso 0.43(3) 1 calc PR C 2
C30 C 0.1215(7) -0.1512(9) 0.1946(6) 0.146(6) Uani 1 1 d D C .
H30A H 0.1291 -0.1729 0.1566 0.218 Uiso 1 1 calc R . .
H30B H 0.0754 -0.1664 0.2065 0.218 Uiso 1 1 calc R . .
H30C H 0.1545 -0.1787 0.2198 0.218 Uiso 1 1 calc R . .
C31A C 0.1157(10) -0.0084(10) 0.2503(6) 0.070(5) Uani 0.57(3) 1 d PDU C 1
H31A H 0.1530 -0.0201 0.2762 0.105 Uiso 0.57(3) 1 calc PR C 1
H31B H 0.0733 -0.0318 0.2657 0.105 Uiso 0.57(3) 1 calc PR C 1
H31C H 0.1113 0.0555 0.2446 0.105 Uiso 0.57(3) 1 calc PR C 1
C31B C 0.1514(14) -0.052(2) 0.2566(6) 0.092(7) Uani 0.43(3) 1 d PDU C 2
H31D H 0.1870 -0.0958 0.2626 0.138 Uiso 0.43(3) 1 calc PR C 2
H31E H 0.1121 -0.0658 0.2800 0.138 Uiso 0.43(3) 1 calc PR C 2
H31F H 0.1686 0.0071 0.2665 0.138 Uiso 0.43(3) 1 calc PR C 2
N1 N 0.1248(2) 0.1084(3) 0.12787(17) 0.0254(9) Uani 1 1 d . . .
N2 N 0.0012(2) 0.1931(3) 0.12931(17) 0.0262(9) Uani 1 1 d . . .
Pd1 Pd 0.09208(2) 0.21464(3) 0.179330(16) 0.02708(16) Uani 1 1 d . A .
Cl3A Cl 0.133(3) 0.181(5) 0.390(4) 0.193(6) Uani 0.661(8) 1 d PDU A 1
Cl3B Cl 0.130(5) 0.176(10) 0.386(7) 0.193(6) Uani 0.339(8) 1 d PDU A 2
C32 C 0.0563(7) 0.2411(10) 0.3721(5) 0.148(6) Uani 1 1 d D . .
H32A H 0.0550 0.2527 0.3315 0.178 Uiso 0.661(8) 1 calc PR A 1
H32B H 0.0158 0.2058 0.3822 0.178 Uiso 0.661(8) 1 calc PR A 1
H32C H 0.0539 0.2538 0.3317 0.178 Uiso 0.339(8) 1 calc PR A 2
H32D H 0.0152 0.2070 0.3823 0.178 Uiso 0.339(8) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.0303(18) 0.047(5) 0.041(5) 0.007(3) -0.015(3) -0.008(3)
Cl1 0.0440(19) 0.0361(18) 0.0353(13) -0.0063(11) 0.0029(12) 0.0054(12)
Cl2 0.0303(18) 0.047(5) 0.041(5) 0.007(3) -0.015(3) -0.008(3)
C1B 0.0440(19) 0.0361(18) 0.0353(13) -0.0063(11) 0.0029(12) 0.0054(12)
Cl4 0.290(6) 0.145(3) 0.079(2) -0.014(2) 0.008(3) 0.003(3)
C1 0.021(2) 0.039(3) 0.021(3) -0.002(2) 0.004(2) 0.005(2)
C2 0.034(3) 0.034(3) 0.026(3) -0.004(2) 0.006(2) 0.004(3)
C3 0.027(3) 0.048(4) 0.050(4) 0.003(3) 0.017(3) 0.004(3)
C4 0.024(3) 0.059(4) 0.097(6) 0.027(4) 0.021(4) 0.020(3)
C5 0.034(3) 0.052(4) 0.085(5) 0.032(4) 0.010(4) 0.015(3)
C6 0.031(3) 0.045(3) 0.037(3) 0.012(3) 0.006(3) 0.006(3)
C7 0.029(3) 0.058(4) 0.055(4) 0.026(3) 0.010(3) 0.008(3)
C8 0.059(5) 0.108(6) 0.049(4) 0.029(4) 0.014(4) -0.008(5)
C9 0.049(4) 0.060(5) 0.091(6) 0.029(4) 0.011(4) 0.002(4)
C10 0.040(3) 0.033(3) 0.042(3) 0.000(3) 0.004(3) 0.001(3)
C11 0.124(8) 0.052(4) 0.047(4) 0.014(4) -0.013(5) -0.005(5)
C12 0.072(6) 0.050(4) 0.118(8) 0.019(5) -0.019(5) -0.016(4)
C13 0.026(3) 0.041(3) 0.021(3) -0.003(2) -0.003(2) 0.011(2)
C14 0.026(3) 0.054(4) 0.025(3) -0.007(2) 0.000(2) 0.012(3)
C15 0.026(3) 0.048(3) 0.027(3) -0.009(2) -0.002(2) 0.017(3)
C16 0.028(3) 0.059(4) 0.026(3) -0.014(3) -0.007(2) 0.016(3)
C17 0.027(3) 0.055(4) 0.026(3) -0.009(3) -0.005(2) 0.013(3)
C18 0.026(3) 0.043(3) 0.020(3) -0.001(2) 0.000(2) 0.009(2)
C19 0.028(3) 0.053(4) 0.028(3) -0.010(3) -0.009(2) 0.019(3)
C20 0.022(3) 0.033(3) 0.021(3) -0.004(2) -0.002(2) 0.000(2)
C21 0.038(3) 0.055(4) 0.037(3) 0.016(3) 0.003(3) 0.011(3)
C22 0.056(4) 0.060(4) 0.052(4) 0.018(3) -0.005(4) 0.025(4)
C23 0.025(3) 0.060(4) 0.068(5) -0.012(4) -0.002(3) 0.019(3)
C24 0.022(3) 0.053(4) 0.081(5) -0.004(4) 0.015(3) 0.001(3)
C25 0.028(3) 0.038(3) 0.062(4) 0.003(3) 0.017(3) 0.002(3)
C26A 0.060(6) 0.061(6) 0.068(7) 0.017(6) 0.025(6) -0.004(5)
C27A 0.089(9) 0.086(8) 0.066(8) 0.033(7) 0.029(8) 0.018(7)
C28A 0.067(9) 0.068(8) 0.113(11) 0.022(8) 0.026(8) -0.015(8)
C26B 0.053(6) 0.057(6) 0.054(7) 0.017(6) 0.005(6) -0.002(5)
C27B 0.098(11) 0.096(10) 0.072(9) 0.030(8) 0.012(9) 0.018(9)
C28B 0.100(10) 0.076(8) 0.086(10) 0.014(8) -0.015(9) -0.017(9)
C29 0.082(6) 0.110(8) 0.080(6) 0.067(6) 0.044(5) 0.041(6)
C30 0.144(12) 0.164(13) 0.129(10) -0.011(10) 0.054(9) -0.082(11)
C31A 0.083(10) 0.049(8) 0.078(8) 0.006(7) 0.042(8) 0.015(7)
C31B 0.094(13) 0.082(13) 0.100(12) 0.000(10) 0.047(11) -0.007(10)
N1 0.023(2) 0.034(2) 0.020(2) 0.0015(18) 0.0033(18) 0.0020(19)
N2 0.021(2) 0.039(2) 0.019(2) -0.0024(18) 0.0024(18) 0.0077(19)
Pd1 0.0307(2) 0.0307(2) 0.0199(2) 0.00140(16) -0.00063(17) 0.00145(18)
Cl3A 0.177(6) 0.162(9) 0.239(11) -0.093(7) 0.121(6) -0.078(7)
Cl3B 0.177(6) 0.162(9) 0.239(11) -0.093(7) 0.121(6) -0.078(7)
C32 0.182(15) 0.199(14) 0.063(7) 0.017(8) 0.027(8) 0.061(12)

_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
C1A Pd1 2.02(3) . ?
Cl1 Pd1 2.256(3) . ?
Cl2 Pd1 2.219(11) . ?
C1B Pd1 2.08(3) . ?
Cl4 C32 1.681(15) . ?
C1 C6 1.391(8) . ?
C1 C2 1.404(8) . ?
C1 N2 1.433(6) . ?
C2 C3 1.374(8) . ?
C2 C10 1.525(8) . ?
C3 C4 1.366(9) . ?
C4 C5 1.368(9) . ?
C5 C6 1.377(8) . ?
C6 C7 1.523(8) . ?
C7 C9 1.518(10) . ?
C7 C8 1.540(10) . ?
C10 C11 1.506(10) . ?
C10 C12 1.522(9) . ?
C13 N2 1.284(6) . ?
C13 C14 1.476(7) . ?
C13 C18 1.503(7) . ?
C14 C15 1.375(7) . ?
C14 C16 1.402(8) . ?
C15 C19 1.416(8) 5 ?
C16 C16 1.362(11) 5 ?
C16 C17 1.406(7) . ?
C17 C19 1.384(8) . ?
C17 C18 1.476(7) . ?
C18 N1 1.280(7) . ?
C19 C15 1.416(8) 5 ?
C20 C25 1.378(8) . ?
C20 C21 1.383(8) . ?
C20 N1 1.440(6) . ?
C21 C22 1.387(9) . ?
C21 C29 1.538(10) . ?
C22 C23 1.364(10) . ?
C23 C24 1.355(10) . ?
C24 C25 1.386(8) . ?
C25 C26A 1.478(19) . ?
C25 C26B 1.58(2) . ?
C26A C28A 1.55(3) . ?
C26A C27A 1.58(3) . ?
C26B C28B 1.44(3) . ?
C26B C27B 1.51(3) . ?
C29 C31A 1.463(11) . ?
C29 C30 1.476(10) . ?
C29 C31B 1.487(12) . ?
N1 Pd1 2.083(4) . ?
N2 Pd1 2.136(4) . ?
Cl3A C32 1.786(16) . ?
Cl3B C32 1.74(2) . ?

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
C6 C1 C2 122.7(5) . . ?
C6 C1 N2 118.1(5) . . ?
C2 C1 N2 119.1(5) . . ?
C3 C2 C1 116.6(5) . . ?
C3 C2 C10 121.6(5) . . ?
C1 C2 C10 121.7(5) . . ?
C4 C3 C2 121.5(6) . . ?
C3 C4 C5 120.7(6) . . ?
C4 C5 C6 120.9(6) . . ?
C5 C6 C1 117.4(5) . . ?
C5 C6 C7 122.4(5) . . ?
C1 C6 C7 120.2(5) . . ?
C9 C7 C6 112.8(5) . . ?
C9 C7 C8 111.6(6) . . ?
C6 C7 C8 110.2(6) . . ?
C11 C10 C12 110.6(6) . . ?
C11 C10 C2 110.5(5) . . ?
C12 C10 C2 113.3(5) . . ?
N2 C13 C14 134.9(5) . . ?
N2 C13 C18 117.2(5) . . ?
C14 C13 C18 107.9(4) . . ?
C15 C14 C16 118.1(5) . . ?
C15 C14 C13 138.3(5) . . ?
C16 C14 C13 103.5(5) . . ?
C14 C15 C19 120.9(5) . 5 ?
C16 C16 C14 121.4(6) 5 . ?
C16 C16 C17 121.2(6) 5 . ?
C14 C16 C17 117.4(5) . . ?
C19 C17 C16 118.1(5) . . ?
C19 C17 C18 138.2(5) . . ?
C16 C17 C18 103.7(4) . . ?
N1 C18 C17 134.3(5) . . ?
N1 C18 C13 118.2(5) . . ?
C17 C18 C13 107.5(4) . . ?
C17 C19 C15 120.3(5) . 5 ?
C25 C20 C21 123.3(5) . . ?
C25 C20 N1 119.1(5) . . ?
C21 C20 N1 117.5(5) . . ?
C20 C21 C22 116.4(6) . . ?
C20 C21 C29 122.1(6) . . ?
C22 C21 C29 121.4(6) . . ?
C23 C22 C21 121.9(6) . . ?
C24 C23 C22 119.7(6) . . ?
C23 C24 C25 121.7(6) . . ?
C20 C25 C24 116.9(6) . . ?
C20 C25 C26A 120.4(9) . . ?
C24 C25 C26A 121.1(9) . . ?
C20 C25 C26B 119.4(9) . . ?
C24 C25 C26B 122.2(9) . . ?
C26A C25 C26B 24.1(9) . . ?
C25 C26A C28A 114.9(15) . . ?
C25 C26A C27A 102.7(14) . . ?
C28A C26A C27A 116.4(15) . . ?
C28B C26B C27B 93.0(18) . . ?
C28B C26B C25 111.0(17) . . ?
C27B C26B C25 116.0(15) . . ?
C31A C29 C30 115.9(9) . . ?
C31A C29 C31B 37.6(10) . . ?
C30 C29 C31B 93.3(14) . . ?
C31A C29 C21 115.1(10) . . ?
C30 C29 C21 115.8(7) . . ?
C31B C29 C21 104.6(11) . . ?
C18 N1 C20 118.3(4) . . ?
C18 N1 Pd1 113.1(3) . . ?
C20 N1 Pd1 128.6(3) . . ?
C13 N2 C1 117.5(4) . . ?
C13 N2 Pd1 111.9(3) . . ?
C1 N2 Pd1 130.6(3) . . ?
C1A Pd1 C1B 96.5(12) . . ?
C1A Pd1 N1 93.1(7) . . ?
C1B Pd1 N1 169.9(9) . . ?
C1A Pd1 N2 172.2(7) . . ?
C1B Pd1 N2 90.9(9) . . ?
N1 Pd1 N2 79.40(16) . . ?
C1A Pd1 Cl2 8.4(10) . . ?
C1B Pd1 Cl2 88.1(9) . . ?
N1 Pd1 Cl2 101.5(3) . . ?
N2 Pd1 Cl2 177.2(4) . . ?
C1A Pd1 Cl1 87.8(7) . . ?
C1B Pd1 Cl1 11.4(9) . . ?
N1 Pd1 Cl1 175.69(14) . . ?
N2 Pd1 Cl1 99.87(14) . . ?
Cl2 Pd1 Cl1 79.5(3) . . ?
Cl4 C32 Cl3B 112(5) . . ?
Cl4 C32 Cl3A 107(3) . . ?
Cl3B C32 Cl3A 5(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 911658'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Br2 N4 Ni, C H2 Cl2'
_chemical_formula_sum            'C21 H22 Br2 Cl2 N4 Ni'
_chemical_formula_weight         619.86

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_symmetry_space_group_name_Hall  'P 61 2 (0 0 -1)'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
'-y, -x, -z+5/6'
'x-y, -y, -z'
'x, x-y, -z+1/6'
'y, x, -z+1/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+2/3'

_cell_length_a                   9.11609(12)
_cell_length_b                   9.11609(12)
_cell_length_c                   50.8316(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3658.32(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7582
_cell_measurement_theta_min      4.3453
_cell_measurement_theta_max      67.3192

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    7.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2403
_exptl_absorpt_correction_T_max  0.3032
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13059
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         5.60
_diffrn_reflns_theta_max         67.43
_reflns_number_total             2183
_reflns_number_gt                2123
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+5.7429P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.00065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_number_reflns         2183
_refine_ls_number_parameters     140
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.128
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20440(4) 0.35696(4) 0.110367(7) 0.01445(12) Uani 1 1 d . . .
Ni1 Ni 0.19887(10) 0.59944(5) 0.0833 0.00791(19) Uani 1 2 d SU . .
Cl1 Cl 0.6772(3) 0.1693(2) 0.01014(3) 0.0878(7) Uani 1 1 d . . .
N1 N 0.1952(4) 0.4710(3) 0.04758(6) 0.0121(6) Uani 1 1 d . . .
N2 N -0.0664(5) 0.4668(2) 0.0833 0.0106(8) Uani 1 2 d S . .
N3 N 0.4674(5) 0.7337(2) 0.0833 0.0087(7) Uani 1 2 d SU . .
C1 C 0.1127(5) 0.4789(5) 0.02614(7) 0.0202(8) Uani 1 1 d . . .
H1 H 0.0572 0.5410 0.0270 0.024 Uiso 1 1 calc R . .
C2 C 0.1074(6) 0.3975(6) 0.00260(8) 0.0289(9) Uani 1 1 d . . .
H2 H 0.0494 0.4057 -0.0119 0.035 Uiso 1 1 calc R . .
C3 C 0.1885(5) 0.3052(5) 0.00099(8) 0.0278(9) Uani 1 1 d . . .
H3 H 0.1866 0.2497 -0.0145 0.033 Uiso 1 1 calc R . .
C4 C 0.2724(5) 0.2972(6) 0.02287(8) 0.0291(10) Uani 1 1 d . . .
H4 H 0.3287 0.2357 0.0224 0.035 Uiso 1 1 calc R . .
C5 C 0.2734(5) 0.3800(5) 0.04546(7) 0.0205(8) Uani 1 1 d . . .
H5 H 0.3311 0.3726 0.0600 0.025 Uiso 1 1 calc R . .
C6 C -0.1565(4) 0.5446(4) 0.08753(8) 0.0165(8) Uani 1 1 d . . .
H6 H -0.0980 0.6610 0.0903 0.020 Uiso 1 1 calc R . .
C7 C -0.3303(4) 0.4615(4) 0.08791(8) 0.0190(8) Uani 1 1 d . . .
H7 H -0.3866 0.5210 0.0912 0.023 Uiso 1 1 calc R . .
C8 C -0.4210(6) 0.2895(3) 0.0833 0.0194(11) Uani 1 2 d S . .
H8 H -0.5388 0.2306 0.0833 0.023 Uiso 1 2 calc SR . .
C9 C 0.5558(4) 0.7736(4) 0.10585(7) 0.0136(7) Uani 1 1 d . . .
H9 H 0.4964 0.7398 0.1216 0.016 Uiso 1 1 calc R . .
C10 C 0.7312(4) 0.8629(4) 0.10675(7) 0.0158(7) Uani 1 1 d U . .
H10 H 0.7877 0.8904 0.1228 0.019 Uiso 1 1 calc R . .
C11 C 0.8211(7) 0.9106(4) 0.0833 0.0203(9) Uani 1 2 d SU . .
H11 H 0.9389 0.9694 0.0833 0.024 Uiso 1 2 calc SR . .
C12 C 0.4888(7) 0.0000 0.0000 0.0421(17) Uani 1 2 d S . .
H12A H 0.4083 -0.0357 0.0144 0.051 Uiso 0.50 1 calc PR . .
H12B H 0.4440 0.0357 -0.0144 0.051 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0142(2) 0.01237(19) 0.01872(19) 0.00333(14) 0.00167(13) 0.00811(16)
Ni1 0.0062(3) 0.0059(3) 0.0116(4) -0.0010(3) 0.000 0.00311(17)
Cl1 0.1116(15) 0.0609(10) 0.0294(7) 0.0079(6) -0.0112(8) -0.0030(10)
N1 0.0078(14) 0.0108(14) 0.0164(14) -0.0008(11) 0.0012(12) 0.0037(12)
N2 0.0096(19) 0.0061(14) 0.017(2) -0.0019(14) 0.000 0.0048(10)
N3 0.0091(10) 0.0075(10) 0.0099(11) -0.0009(8) 0.000 0.0046(5)
C1 0.020(2) 0.022(2) 0.0203(19) -0.0062(15) -0.0046(16) 0.0117(17)
C2 0.029(2) 0.032(2) 0.025(2) -0.0142(19) -0.0125(18) 0.014(2)
C3 0.022(2) 0.033(2) 0.025(2) -0.0153(18) 0.0024(17) 0.0110(18)
C4 0.024(2) 0.034(3) 0.037(2) -0.012(2) 0.0026(19) 0.021(2)
C5 0.0178(18) 0.027(2) 0.0238(18) -0.0028(17) 0.0006(15) 0.0169(17)
C6 0.0117(17) 0.0060(17) 0.033(2) -0.0033(15) -0.0025(15) 0.0051(14)
C7 0.0131(18) 0.0084(18) 0.038(2) -0.0009(16) 0.0002(16) 0.0074(14)
C8 0.011(2) 0.0135(19) 0.033(3) 0.001(2) 0.000 0.0057(12)
C9 0.0155(17) 0.0106(17) 0.0170(17) 0.0010(14) -0.0004(14) 0.0081(14)
C10 0.0143(17) 0.0131(16) 0.0232(16) -0.0030(14) -0.0051(12) 0.0092(14)
C11 0.0207(11) 0.0172(12) 0.0243(12) -0.0006(9) 0.000 0.0103(6)
C12 0.034(2) 0.055(5) 0.045(4) 0.033(4) 0.0164(18) 0.028(2)

_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
Br1 Ni1 2.6246(3) . ?
Ni1 N2 2.094(4) . ?
Ni1 N3 2.120(4) . ?
Ni1 N1 2.153(3) . ?
Ni1 N1 2.153(3) 9_565 ?
Ni1 Br1 2.6245(3) 9_565 ?
Cl1 C12 1.717(4) . ?
N1 C5 1.341(5) . ?
N1 C1 1.346(5) . ?
N2 C6 1.344(4) 9_565 ?
N2 C6 1.344(4) . ?
N3 C9 1.341(4) 9_565 ?
N3 C9 1.341(4) . ?
C1 C2 1.396(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C7 1.378(4) 9_565 ?
C8 H8 0.9300 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C10 1.386(5) 9_565 ?
C11 H11 0.9300 . ?
C12 Cl1 1.717(4) 8 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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 Ni1 N3 180.00(5) . . ?
N2 Ni1 N1 89.23(8) . . ?
N3 Ni1 N1 90.77(8) . . ?
N2 Ni1 N1 89.23(8) . 9_565 ?
N3 Ni1 N1 90.77(8) . 9_565 ?
N1 Ni1 N1 178.46(15) . 9_565 ?
N2 Ni1 Br1 90.953(18) . 9_565 ?
N3 Ni1 Br1 89.047(18) . 9_565 ?
N1 Ni1 Br1 90.86(8) . 9_565 ?
N1 Ni1 Br1 89.16(8) 9_565 9_565 ?
N2 Ni1 Br1 90.953(18) . . ?
N3 Ni1 Br1 89.047(18) . . ?
N1 Ni1 Br1 89.17(8) . . ?
N1 Ni1 Br1 90.86(8) 9_565 . ?
Br1 Ni1 Br1 178.09(4) 9_565 . ?
C5 N1 C1 116.9(3) . . ?
C5 N1 Ni1 122.4(2) . . ?
C1 N1 Ni1 120.7(2) . . ?
C6 N2 C6 116.0(4) 9_565 . ?
C6 N2 Ni1 122.0(2) 9_565 . ?
C6 N2 Ni1 122.0(2) . . ?
C9 N3 C9 117.3(4) 9_565 . ?
C9 N3 Ni1 121.4(2) 9_565 . ?
C9 N3 Ni1 121.4(2) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 123.5(3) . . ?
N2 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C7 117.4(5) 9_565 . ?
C7 C8 H8 121.3 9_565 . ?
C7 C8 H8 121.3 . . ?
N3 C9 C10 123.2(3) . . ?
N3 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C10 118.4(5) 9_565 . ?
C10 C11 H11 120.8 9_565 . ?
C10 C11 H11 120.8 . . ?
Cl1 C12 Cl1 113.2(4) 8 . ?
Cl1 C12 H12A 108.9 8 . ?
Cl1 C12 H12A 108.9 . . ?
Cl1 C12 H12B 108.9 8 . ?
Cl1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?

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
N2 Ni1 N1 C5 -123.6(3) . . . . ?
N3 Ni1 N1 C5 56.4(3) . . . . ?
N1 Ni1 N1 C5 -123.6(3) 9_565 . . . ?
Br1 Ni1 N1 C5 145.5(3) 9_565 . . . ?
Br1 Ni1 N1 C5 -32.6(3) . . . . ?
N2 Ni1 N1 C1 56.3(3) . . . . ?
N3 Ni1 N1 C1 -123.7(3) . . . . ?
N1 Ni1 N1 C1 56.3(2) 9_565 . . . ?
Br1 Ni1 N1 C1 -34.6(3) 9_565 . . . ?
Br1 Ni1 N1 C1 147.3(3) . . . . ?
N3 Ni1 N2 C6 169(100) . . . 9_565 ?
N1 Ni1 N2 C6 46.8(2) . . . 9_565 ?
N1 Ni1 N2 C6 -133.2(2) 9_565 . . 9_565 ?
Br1 Ni1 N2 C6 137.6(2) 9_565 . . 9_565 ?
Br1 Ni1 N2 C6 -42.4(2) . . . 9_565 ?
N3 Ni1 N2 C6 -11(100) . . . . ?
N1 Ni1 N2 C6 -133.2(2) . . . . ?
N1 Ni1 N2 C6 46.8(2) 9_565 . . . ?
Br1 Ni1 N2 C6 -42.4(2) 9_565 . . . ?
Br1 Ni1 N2 C6 137.6(2) . . . . ?
N2 Ni1 N3 C9 -88(100) . . . 9_565 ?
N1 Ni1 N3 C9 34.36(18) . . . 9_565 ?
N1 Ni1 N3 C9 -145.64(18) 9_565 . . 9_565 ?
Br1 Ni1 N3 C9 -56.49(17) 9_565 . . 9_565 ?
Br1 Ni1 N3 C9 123.51(17) . . . 9_565 ?
N2 Ni1 N3 C9 92(100) . . . . ?
N1 Ni1 N3 C9 -145.64(18) . . . . ?
N1 Ni1 N3 C9 34.36(18) 9_565 . . . ?
Br1 Ni1 N3 C9 123.51(17) 9_565 . . . ?
Br1 Ni1 N3 C9 -56.49(17) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
Ni1 N1 C1 C2 180.0(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
Ni1 N1 C5 C4 180.0(3) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C6 N2 C6 C7 0.6(3) 9_565 . . . ?
Ni1 N2 C6 C7 -179.4(3) . . . . ?
N2 C6 C7 C8 -1.2(6) . . . . ?
C6 C7 C8 C7 0.6(3) . . . 9_565 ?
C9 N3 C9 C10 0.8(2) 9_565 . . . ?
Ni1 N3 C9 C10 -179.2(2) . . . . ?
N3 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C10 0.7(2) . . . 9_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        67.43
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 911659'