# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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# 
#  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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Br2 Cl2 N6 Pd, C2 H3 N'
_chemical_formula_sum            'C38 H39 Br2 Cl2 N7 Pd'
_chemical_formula_weight         930.88

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.082(2)
_cell_length_b                   12.898(3)
_cell_length_c                   14.669(3)
_cell_angle_alpha                86.615(2)
_cell_angle_beta                 71.761(2)
_cell_angle_gamma                63.699(8)
_cell_volume                     1937.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6994
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      31.2


_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34348
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8830
_reflns_number_gt                8179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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.

One of the t-butyl moieties consisting of C33, C34, C35, C36 was disordered 
by rotation about the C33-N5 bond. The site occupany factor for atoms C34,
C35, C36 was set to the variable x. The site occupany factor for atoms C34A, 
C35A, C36A was set to 1-x. A common isotropic displacement parameter was refined 
for all atoms involved. The site occupany factor for the major componenet consisting 
of C34A, C35A, C36A was refined and set to 69(2)%. Since the two orientations are 
almost overlapping, the moiety required bond angle restains as well as restraints 
on the displacemnt parameters of the 3 carbon atoms involved in order to maintain a 
reasonable geometry.


;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+2.8509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8830
_refine_ls_number_parameters     493
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.179
_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
C1 C 0.1253(3) 0.0575(3) 0.4149(3) 0.0183(7) Uani 1 1 d . . .
C2 C 0.2454(3) 0.0932(3) 0.2781(3) 0.0205(8) Uani 1 1 d . . .
C3 C 0.0746(3) 0.0375(3) 0.2670(3) 0.0197(8) Uani 1 1 d . . .
C4 C -0.0547(4) 0.1146(4) 0.2825(3) 0.0250(8) Uani 1 1 d . . .
H4 H -0.0964 0.1813 0.3273 0.030 Uiso 1 1 calc R . .
C5 C -0.1227(4) 0.0930(4) 0.2314(3) 0.0296(9) Uani 1 1 d . . .
H5 H -0.2119 0.1446 0.2414 0.036 Uiso 1 1 calc R . .
C6 C -0.0603(4) -0.0037(4) 0.1659(3) 0.0302(9) Uani 1 1 d . . .
C7 C 0.0687(4) -0.0819(4) 0.1512(3) 0.0308(9) Uani 1 1 d . . .
H7 H 0.1100 -0.1489 0.1067 0.037 Uiso 1 1 calc R . .
C8 C 0.1367(4) -0.0605(4) 0.2028(3) 0.0258(8) Uani 1 1 d . . .
H8 H 0.2254 -0.1131 0.1938 0.031 Uiso 1 1 calc R . .
C9 C 0.2983(4) 0.1124(3) 0.1774(3) 0.0214(8) Uani 1 1 d . . .
C10 C 0.2192(4) 0.1627(4) 0.1196(3) 0.0285(9) Uani 1 1 d . . .
H10 H 0.1303 0.1776 0.1425 0.034 Uiso 1 1 calc R . .
C11 C 0.2707(4) 0.1907(4) 0.0287(3) 0.0297(9) Uani 1 1 d . . .
H11 H 0.2170 0.2248 -0.0108 0.036 Uiso 1 1 calc R . .
C12 C 0.3998(4) 0.1693(4) -0.0046(3) 0.0268(9) Uani 1 1 d . . .
H12 H 0.4341 0.1905 -0.0663 0.032 Uiso 1 1 calc R . .
C13 C 0.4795(4) 0.1172(3) 0.0514(3) 0.0245(8) Uani 1 1 d . . .
H13 H 0.5686 0.1014 0.0277 0.029 Uiso 1 1 calc R . .
C14 C 0.4293(4) 0.0879(3) 0.1421(3) 0.0221(8) Uani 1 1 d . . .
H14 H 0.4844 0.0510 0.1802 0.026 Uiso 1 1 calc R . .
C15 C 0.2372(4) 0.0994(3) 0.5214(3) 0.0226(8) Uani 1 1 d . . .
C16 C 0.1102(4) 0.1483(4) 0.6053(3) 0.0299(9) Uani 1 1 d . . .
H16A H 0.0508 0.2247 0.5923 0.045 Uiso 1 1 calc R . .
H16B H 0.1282 0.1558 0.6645 0.045 Uiso 1 1 calc R . .
H16C H 0.0698 0.0957 0.6130 0.045 Uiso 1 1 calc R . .
C17 C 0.3290(4) -0.0212(4) 0.5385(3) 0.0338(10) Uani 1 1 d . . .
H17A H 0.2880 -0.0731 0.5443 0.051 Uiso 1 1 calc R . .
H17B H 0.3478 -0.0168 0.5981 0.051 Uiso 1 1 calc R . .
H17C H 0.4105 -0.0515 0.4842 0.051 Uiso 1 1 calc R . .
C18 C 0.2983(4) 0.1824(4) 0.5091(3) 0.0328(10) Uani 1 1 d . . .
H18A H 0.3810 0.1506 0.4560 0.049 Uiso 1 1 calc R . .
H18B H 0.3143 0.1921 0.5688 0.049 Uiso 1 1 calc R . .
H18C H 0.2389 0.2579 0.4947 0.049 Uiso 1 1 calc R . .
C19 C 0.3184(3) 0.5101(3) 0.0568(3) 0.0183(7) Uani 1 1 d . . .
C20 C 0.1416(3) 0.5087(3) 0.1661(3) 0.0191(7) Uani 1 1 d . A .
C21 C 0.3381(3) 0.4571(3) 0.2188(3) 0.0175(7) Uani 1 1 d . . .
C22 C 0.4215(4) 0.3414(3) 0.2168(3) 0.0237(8) Uani 1 1 d . . .
H22 H 0.4341 0.2862 0.1697 0.028 Uiso 1 1 calc R . .
C23 C 0.4873(4) 0.3058(3) 0.2844(3) 0.0256(8) Uani 1 1 d . . .
H23 H 0.5429 0.2260 0.2854 0.031 Uiso 1 1 calc R . .
C24 C 0.4704(4) 0.3882(3) 0.3496(3) 0.0212(8) Uani 1 1 d . . .
C25 C 0.3861(4) 0.5048(3) 0.3522(3) 0.0222(8) Uani 1 1 d . . .
H25 H 0.3748 0.5602 0.3984 0.027 Uiso 1 1 calc R . .
C26 C 0.3184(3) 0.5392(3) 0.2859(3) 0.0201(8) Uani 1 1 d . . .
H26 H 0.2593 0.6184 0.2869 0.024 Uiso 1 1 calc R . .
C27 C 0.0533(3) 0.4924(3) 0.2541(3) 0.0196(8) Uani 1 1 d . . .
C28 C -0.0803(4) 0.5680(3) 0.2775(3) 0.0247(8) Uani 1 1 d . . .
H28 H -0.1104 0.6319 0.2411 0.030 Uiso 1 1 calc R . .
C29 C -0.1682(4) 0.5478(4) 0.3550(3) 0.0295(9) Uani 1 1 d . . .
H29 H -0.2588 0.5982 0.3708 0.035 Uiso 1 1 calc R . .
C30 C -0.1259(4) 0.4561(4) 0.4090(3) 0.0322(10) Uani 1 1 d . . .
H30 H -0.1869 0.4432 0.4616 0.039 Uiso 1 1 calc R . .
C31 C 0.0054(4) 0.3832(4) 0.3865(3) 0.0336(10) Uani 1 1 d . . .
H31 H 0.0348 0.3200 0.4239 0.040 Uiso 1 1 calc R . .
C32 C 0.0953(4) 0.4011(3) 0.3097(3) 0.0270(9) Uani 1 1 d . . .
H32 H 0.1857 0.3508 0.2951 0.032 Uiso 1 1 calc R . .
C33 C 0.2154(3) 0.5645(3) -0.0783(3) 0.0245(8) Uani 1 1 d D . .
C37 C 0.4591(4) -0.2211(5) 0.2975(4) 0.0453(13) Uani 1 1 d . . .
H37A H 0.4468 -0.2365 0.2377 0.068 Uiso 1 1 calc R . .
H37B H 0.3784 -0.1582 0.3385 0.068 Uiso 1 1 calc R . .
H37C H 0.4816 -0.2915 0.3316 0.068 Uiso 1 1 calc R . .
C38 C 0.5631(4) -0.1875(4) 0.2749(3) 0.0324(10) Uani 1 1 d . . .
N1 N 0.1466(3) 0.0616(3) 0.3178(2) 0.0179(6) Uani 1 1 d . . .
N2 N 0.2103(3) 0.0888(3) 0.4300(2) 0.0190(6) Uani 1 1 d . . .
N3 N 0.2871(3) 0.1094(3) 0.3458(2) 0.0219(7) Uani 1 1 d . . .
N4 N 0.2687(3) 0.4897(3) 0.1497(2) 0.0171(6) Uani 1 1 d . . .
N5 N 0.2187(3) 0.5413(3) 0.0222(2) 0.0182(6) Uani 1 1 d . A .
N6 N 0.1092(3) 0.5397(3) 0.0881(2) 0.0209(7) Uani 1 1 d . . .
N7 N 0.6461(4) -0.1631(4) 0.2574(3) 0.0516(11) Uani 1 1 d . . .
Cl1 Cl 0.16558(8) -0.18986(8) 0.46288(7) 0.02199(19) Uani 1 1 d . . .
Cl2 Cl 0.59003(9) 0.31341(8) -0.07293(7) 0.0239(2) Uani 1 1 d . . .
Br1 Br -0.15284(5) -0.03082(5) 0.09458(4) 0.04826(15) Uani 1 1 d . . .
Br2 Br 0.57005(5) 0.33907(4) 0.43549(3) 0.03410(11) Uani 1 1 d . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.01645(9) Uani 1 2 d S . .
Pd2 Pd 0.5000 0.5000 0.0000 0.01645(9) Uani 1 2 d S . .
C34 C 0.0789(10) 0.6065(15) -0.083(2) 0.060(7) Uani 0.31 1 d PDU A 1
H34A H 0.0538 0.5431 -0.0714 0.090 Uiso 0.31 1 calc PR A 1
H34B H 0.0769 0.6317 -0.1473 0.090 Uiso 0.31 1 calc PR A 1
H34C H 0.0178 0.6719 -0.0342 0.090 Uiso 0.31 1 calc PR A 1
C35 C 0.2585(16) 0.6605(12) -0.1027(15) 0.059(6) Uani 0.31 1 d PDU A 1
H35A H 0.1986 0.7288 -0.0563 0.089 Uiso 0.31 1 calc PR A 1
H35B H 0.2577 0.6814 -0.1679 0.089 Uiso 0.31 1 calc PR A 1
H35C H 0.3469 0.6327 -0.0995 0.089 Uiso 0.31 1 calc PR A 1
C36 C 0.3105(15) 0.4577(11) -0.1491(13) 0.067(6) Uani 0.31 1 d PDU A 1
H36A H 0.4000 0.4438 -0.1581 0.100 Uiso 0.31 1 calc PR A 1
H36B H 0.2942 0.4705 -0.2112 0.100 Uiso 0.31 1 calc PR A 1
H36C H 0.2987 0.3900 -0.1238 0.100 Uiso 0.31 1 calc PR A 1
C36A C 0.2590(7) 0.4446(5) -0.1281(6) 0.0405(19) Uani 0.69 1 d PDU A 2
H36D H 0.3465 0.3914 -0.1262 0.061 Uiso 0.69 1 calc PR A 2
H36E H 0.2606 0.4524 -0.1953 0.061 Uiso 0.69 1 calc PR A 2
H36F H 0.1978 0.4136 -0.0944 0.061 Uiso 0.69 1 calc PR A 2
C35A C 0.3070(6) 0.6143(6) -0.1293(5) 0.0303(16) Uani 0.69 1 d PDU A 2
H35D H 0.2843 0.6858 -0.0925 0.045 Uiso 0.69 1 calc PR A 2
H35E H 0.3000 0.6317 -0.1938 0.045 Uiso 0.69 1 calc PR A 2
H35F H 0.3966 0.5579 -0.1350 0.045 Uiso 0.69 1 calc PR A 2
C34A C 0.0766(5) 0.6432(6) -0.0759(7) 0.0293(16) Uani 0.69 1 d PDU A 2
H34D H 0.0193 0.6093 -0.0401 0.044 Uiso 0.69 1 calc PR A 2
H34E H 0.0732 0.6515 -0.1419 0.044 Uiso 0.69 1 calc PR A 2
H34F H 0.0477 0.7198 -0.0441 0.044 Uiso 0.69 1 calc PR A 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
C1 N2 1.338(4) . ?
C1 N1 1.368(5) . ?
C1 Pd1 2.025(4) . ?
C2 N3 1.308(5) . ?
C2 N1 1.377(4) . ?
C2 C9 1.469(5) . ?
C3 C8 1.381(5) . ?
C3 C4 1.382(5) . ?
C3 N1 1.443(4) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 Br1 1.895(4) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.500(5) . ?
C15 C17 1.521(5) . ?
C15 C18 1.523(5) . ?
C15 C16 1.523(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N5 1.341(4) . ?
C19 N4 1.369(5) . ?
C19 Pd2 2.035(3) . ?
C20 N6 1.308(5) . ?
C20 N4 1.385(4) . ?
C20 C27 1.468(5) . ?
C21 C22 1.378(5) . ?
C21 C26 1.379(5) . ?
C21 N4 1.441(4) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 Br2 1.902(4) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.387(5) . ?
C27 C28 1.404(5) . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N5 1.496(5) . ?
C33 C35A 1.501(5) . ?
C33 C34 1.515(7) . ?
C33 C34A 1.517(5) . ?
C33 C36 1.523(7) . ?
C33 C35 1.528(7) . ?
C33 C36A 1.541(6) . ?
C37 C38 1.443(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N7 1.131(6) . ?
N2 N3 1.386(4) . ?
N5 N6 1.380(4) . ?
Cl1 Pd1 2.3301(10) . ?
Cl2 Pd2 2.3185(10) . ?
Pd1 C1 2.025(4) 2_556 ?
Pd1 Cl1 2.3301(10) 2_556 ?
Pd2 C19 2.035(3) 2_665 ?
Pd2 Cl2 2.3185(10) 2_665 ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 103.7(3) . . ?
N2 C1 Pd1 133.6(3) . . ?
N1 C1 Pd1 122.5(3) . . ?
N3 C2 N1 109.7(3) . . ?
N3 C2 C9 121.9(3) . . ?
N1 C2 C9 128.4(3) . . ?
C8 C3 C4 121.5(4) . . ?
C8 C3 N1 119.5(3) . . ?
C4 C3 N1 119.0(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 Br1 119.4(3) . . ?
C7 C6 Br1 119.0(3) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 119.6(4) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C2 118.2(3) . . ?
C10 C9 C2 122.0(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N2 C15 C17 107.9(3) . . ?
N2 C15 C18 108.3(3) . . ?
C17 C15 C18 111.4(3) . . ?
N2 C15 C16 109.8(3) . . ?
C17 C15 C16 110.3(3) . . ?
C18 C15 C16 109.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N4 103.1(3) . . ?
N5 C19 Pd2 133.1(3) . . ?
N4 C19 Pd2 123.7(3) . . ?
N6 C20 N4 110.0(3) . . ?
N6 C20 C27 122.4(3) . . ?
N4 C20 C27 127.6(3) . . ?
C22 C21 C26 121.6(3) . . ?
C22 C21 N4 117.7(3) . . ?
C26 C21 N4 120.7(3) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.9(4) . . ?
C23 C24 Br2 118.2(3) . . ?
C25 C24 Br2 120.0(3) . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 119.3(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C32 C27 C28 119.5(4) . . ?
C32 C27 C20 122.7(3) . . ?
C28 C27 C20 117.6(3) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.1(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N5 C33 C35A 111.3(4) . . ?
N5 C33 C34 111.2(11) . . ?
C35A C33 C34 124.6(10) . . ?
N5 C33 C34A 109.7(4) . . ?
C35A C33 C34A 111.8(4) . . ?
N5 C33 C36 111.5(8) . . ?
C35A C33 C36 84.7(7) . . ?
C34 C33 C36 110.3(7) . . ?
C34A C33 C36 125.1(9) . . ?
N5 C33 C35 104.6(9) . . ?
C34 C33 C35 109.8(6) . . ?
C34A C33 C35 93.4(8) . . ?
C36 C33 C35 109.2(6) . . ?
N5 C33 C36A 104.5(4) . . ?
C35A C33 C36A 110.4(4) . . ?
C34 C33 C36A 91.2(8) . . ?
C34A C33 C36A 108.8(4) . . ?
C35 C33 C36A 134.3(8) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C37 178.8(5) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C3 124.4(3) . . ?
C2 N1 C3 126.5(3) . . ?
C1 N2 N3 112.6(3) . . ?
C1 N2 C15 130.1(3) . . ?
N3 N2 C15 117.2(3) . . ?
C2 N3 N2 104.9(3) . . ?
C19 N4 C20 109.0(3) . . ?
C19 N4 C21 124.6(3) . . ?
C20 N4 C21 126.4(3) . . ?
C19 N5 N6 113.6(3) . . ?
C19 N5 C33 129.2(3) . . ?
N6 N5 C33 116.9(3) . . ?
C20 N6 N5 104.3(3) . . ?
C1 Pd1 C1 180.0 2_556 . ?
C1 Pd1 Cl1 90.30(10) 2_556 . ?
C1 Pd1 Cl1 89.70(10) . . ?
C1 Pd1 Cl1 89.70(10) 2_556 2_556 ?
C1 Pd1 Cl1 90.30(10) . 2_556 ?
Cl1 Pd1 Cl1 180.00(5) . 2_556 ?
C19 Pd2 C19 180.0(2) . 2_665 ?
C19 Pd2 Cl2 93.61(10) . . ?
C19 Pd2 Cl2 86.39(10) 2_665 . ?
C19 Pd2 Cl2 86.39(10) . 2_665 ?
C19 Pd2 Cl2 93.61(10) 2_665 2_665 ?
Cl2 Pd2 Cl2 180.0 . 2_665 ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 -0.5(6) . . . . ?
N1 C3 C4 C5 178.1(3) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C6 Br1 -178.7(3) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . . ?
Br1 C6 C7 C8 179.0(3) . . . . ?
C4 C3 C8 C7 0.9(6) . . . . ?
N1 C3 C8 C7 -177.8(3) . . . . ?
C6 C7 C8 C3 0.0(6) . . . . ?
N3 C2 C9 C14 33.7(5) . . . . ?
N1 C2 C9 C14 -149.0(4) . . . . ?
N3 C2 C9 C10 -141.1(4) . . . . ?
N1 C2 C9 C10 36.3(6) . . . . ?
C14 C9 C10 C11 -1.8(6) . . . . ?
C2 C9 C10 C11 172.9(4) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 1.6(6) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C10 C9 C14 C13 2.3(6) . . . . ?
C2 C9 C14 C13 -172.6(3) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
N4 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C22 C23 C24 Br2 -175.8(3) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
Br2 C24 C25 C26 177.3(3) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
N4 C21 C26 C25 179.4(3) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
N6 C20 C27 C32 138.5(4) . . . . ?
N4 C20 C27 C32 -38.1(6) . . . . ?
N6 C20 C27 C28 -36.4(5) . . . . ?
N4 C20 C27 C28 146.9(4) . . . . ?
C32 C27 C28 C29 -1.5(6) . . . . ?
C20 C27 C28 C29 173.7(4) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C28 C27 C32 C31 1.5(6) . . . . ?
C20 C27 C32 C31 -173.4(4) . . . . ?
C30 C31 C32 C27 -0.6(7) . . . . ?
N2 C1 N1 C2 1.1(4) . . . . ?
Pd1 C1 N1 C2 -174.1(2) . . . . ?
N2 C1 N1 C3 -178.3(3) . . . . ?
Pd1 C1 N1 C3 6.5(5) . . . . ?
N3 C2 N1 C1 -0.2(4) . . . . ?
C9 C2 N1 C1 -177.8(4) . . . . ?
N3 C2 N1 C3 179.2(3) . . . . ?
C9 C2 N1 C3 1.6(6) . . . . ?
C8 C3 N1 C1 -112.0(4) . . . . ?
C4 C3 N1 C1 69.3(5) . . . . ?
C8 C3 N1 C2 68.6(5) . . . . ?
C4 C3 N1 C2 -110.0(4) . . . . ?
N1 C1 N2 N3 -1.7(4) . . . . ?
Pd1 C1 N2 N3 172.7(3) . . . . ?
N1 C1 N2 C15 -178.8(3) . . . . ?
Pd1 C1 N2 C15 -4.4(6) . . . . ?
C17 C15 N2 C1 82.2(5) . . . . ?
C18 C15 N2 C1 -157.1(4) . . . . ?
C16 C15 N2 C1 -38.0(5) . . . . ?
C17 C15 N2 N3 -94.7(4) . . . . ?
C18 C15 N2 N3 26.0(4) . . . . ?
C16 C15 N2 N3 145.0(3) . . . . ?
N1 C2 N3 N2 -0.9(4) . . . . ?
C9 C2 N3 N2 176.9(3) . . . . ?
C1 N2 N3 C2 1.7(4) . . . . ?
C15 N2 N3 C2 179.1(3) . . . . ?
N5 C19 N4 C20 0.5(4) . . . . ?
Pd2 C19 N4 C20 177.5(2) . . . . ?
N5 C19 N4 C21 -177.8(3) . . . . ?
Pd2 C19 N4 C21 -0.8(5) . . . . ?
N6 C20 N4 C19 0.2(4) . . . . ?
C27 C20 N4 C19 177.2(3) . . . . ?
N6 C20 N4 C21 178.4(3) . . . . ?
C27 C20 N4 C21 -4.6(6) . . . . ?
C22 C21 N4 C19 -83.6(4) . . . . ?
C26 C21 N4 C19 98.1(4) . . . . ?
C22 C21 N4 C20 98.4(4) . . . . ?
C26 C21 N4 C20 -79.9(5) . . . . ?
N4 C19 N5 N6 -1.1(4) . . . . ?
Pd2 C19 N5 N6 -177.6(3) . . . . ?
N4 C19 N5 C33 -173.9(3) . . . . ?
Pd2 C19 N5 C33 9.6(6) . . . . ?
C35A C33 N5 C19 -32.0(5) . . . . ?
C34 C33 N5 C19 -175.6(8) . . . . ?
C34A C33 N5 C19 -156.3(4) . . . . ?
C36 C33 N5 C19 60.8(8) . . . . ?
C35 C33 N5 C19 -57.1(8) . . . . ?
C36A C33 N5 C19 87.2(5) . . . . ?
C35A C33 N5 N6 155.4(4) . . . . ?
C34 C33 N5 N6 11.7(8) . . . . ?
C34A C33 N5 N6 31.1(5) . . . . ?
C36 C33 N5 N6 -111.9(8) . . . . ?
C35 C33 N5 N6 130.2(7) . . . . ?
C36A C33 N5 N6 -85.4(4) . . . . ?
N4 C20 N6 N5 -0.8(4) . . . . ?
C27 C20 N6 N5 -178.0(3) . . . . ?
C19 N5 N6 C20 1.2(4) . . . . ?
C33 N5 N6 C20 175.0(3) . . . . ?
N2 C1 Pd1 Cl1 -87.6(4) . . . . ?
N1 C1 Pd1 Cl1 86.0(3) . . . . ?
N2 C1 Pd1 Cl1 92.4(4) . . . 2_556 ?
N1 C1 Pd1 Cl1 -94.0(3) . . . 2_556 ?
N5 C19 Pd2 Cl2 -86.1(4) . . . . ?
N4 C19 Pd2 Cl2 98.0(3) . . . . ?
N5 C19 Pd2 Cl2 93.9(4) . . . 2_665 ?
N4 C19 Pd2 Cl2 -82.0(3) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.097

_database_code_depnum_ccdc_archive 'CCDC 1000718'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Br2 I2 N6 Pd'
_chemical_formula_sum            'C36 H36 Br2 I2 N6 Pd'
_chemical_formula_weight         1072.73

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   19.283(3)
_cell_length_b                   12.104(2)
_cell_length_c                   18.228(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.657(2)
_cell_angle_gamma                90.00
_cell_volume                     3802.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12931
_cell_measurement_theta_min      1.2781
_cell_measurement_theta_max      31.1099


_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4838
_exptl_absorpt_correction_T_max  0.7847
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84753
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8741
_reflns_number_gt                8685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?




_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0205P)²+26.8132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8741
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_restrained_S_all      1.331
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7680(3) -0.0034(4) 0.7176(3) 0.0166(10) Uani 1 1 d . . .
C2 C 0.8097(3) -0.1299(5) 0.6564(3) 0.0188(11) Uani 1 1 d . . .
C3 C 0.8623(3) 0.0631(4) 0.6693(3) 0.0187(11) Uani 1 1 d . . .
C4 C 0.9344(3) 0.0849(5) 0.7345(3) 0.0183(11) Uani 1 1 d . . .
H4 H 0.9496 0.0484 0.7856 0.022 Uiso 1 1 calc R . .
C5 C 0.9837(3) 0.1595(5) 0.7249(4) 0.0202(11) Uani 1 1 d . . .
H5 H 1.0334 0.1741 0.7688 0.024 Uiso 1 1 calc R . .
C6 C 0.9597(3) 0.2131(5) 0.6499(4) 0.0214(11) Uani 1 1 d . . .
C7 C 0.8872(3) 0.1931(5) 0.5844(4) 0.0240(12) Uani 1 1 d . . .
H7 H 0.8714 0.2302 0.5335 0.029 Uiso 1 1 calc R . .
C8 C 0.8387(3) 0.1176(5) 0.5954(4) 0.0236(12) Uani 1 1 d . . .
H8 H 0.7888 0.1031 0.5518 0.028 Uiso 1 1 calc R . .
C9 C 0.8473(3) -0.1886(5) 0.6130(3) 0.0190(11) Uani 1 1 d . . .
C10 C 0.9076(4) -0.1470(5) 0.5986(4) 0.0262(13) Uani 1 1 d . . .
H10 H 0.9262 -0.0740 0.6152 0.031 Uiso 1 1 calc R . .
C11 C 0.9403(4) -0.2126(6) 0.5597(4) 0.0308(14) Uani 1 1 d . . .
H11 H 0.9804 -0.1834 0.5487 0.037 Uiso 1 1 calc R . .
C12 C 0.9153(4) -0.3197(5) 0.5368(4) 0.0288(13) Uani 1 1 d . . .
H12 H 0.9395 -0.3647 0.5123 0.035 Uiso 1 1 calc R . .
C13 C 0.8549(4) -0.3612(5) 0.5498(4) 0.0269(13) Uani 1 1 d . . .
H13 H 0.8370 -0.4345 0.5335 0.032 Uiso 1 1 calc R . .
C14 C 0.8207(3) -0.2958(5) 0.5865(3) 0.0212(11) Uani 1 1 d . . .
H14 H 0.7783 -0.3241 0.5939 0.025 Uiso 1 1 calc R . .
C15 C 0.6879(3) -0.1464(4) 0.7527(4) 0.0213(11) Uani 1 1 d . . .
C16 C 0.7405(4) -0.2100(6) 0.8298(4) 0.0329(15) Uani 1 1 d . . .
H16A H 0.7653 -0.2710 0.8152 0.049 Uiso 1 1 calc R . .
H16B H 0.7096 -0.2395 0.8558 0.049 Uiso 1 1 calc R . .
H16C H 0.7804 -0.1603 0.8682 0.049 Uiso 1 1 calc R . .
C17 C 0.6486(4) -0.0518(5) 0.7738(4) 0.0253(13) Uani 1 1 d . . .
H17A H 0.6879 -0.0058 0.8164 0.038 Uiso 1 1 calc R . .
H17B H 0.6130 -0.0814 0.7939 0.038 Uiso 1 1 calc R . .
H17C H 0.6194 -0.0071 0.7246 0.038 Uiso 1 1 calc R . .
C18 C 0.6271(4) -0.2219(5) 0.6896(4) 0.0299(14) Uani 1 1 d . . .
H18A H 0.5961 -0.1799 0.6395 0.045 Uiso 1 1 calc R . .
H18B H 0.5931 -0.2511 0.7120 0.045 Uiso 1 1 calc R . .
H18C H 0.6529 -0.2833 0.6767 0.045 Uiso 1 1 calc R . .
C19 C 0.7393(3) 0.2925(4) 0.8068(3) 0.0175(10) Uani 1 1 d . . .
C20 C 0.6917(3) 0.4183(5) 0.8625(3) 0.0189(11) Uani 1 1 d . . .
C21 C 0.6373(3) 0.2252(5) 0.8453(4) 0.0206(11) Uani 1 1 d . . .
C22 C 0.6557(4) 0.1784(5) 0.9210(4) 0.0238(12) Uani 1 1 d . . .
H22 H 0.7022 0.1985 0.9676 0.029 Uiso 1 1 calc R . .
C23 C 0.6053(4) 0.1013(5) 0.9284(4) 0.0285(13) Uani 1 1 d . . .
H23 H 0.6169 0.0684 0.9799 0.034 Uiso 1 1 calc R . .
C24 C 0.5383(4) 0.0738(5) 0.8593(4) 0.0260(13) Uani 1 1 d . . .
C25 C 0.5192(3) 0.1207(5) 0.7833(4) 0.0239(12) Uani 1 1 d . . .
H25 H 0.4725 0.1009 0.7367 0.029 Uiso 1 1 calc R . .
C26 C 0.5698(3) 0.1974(5) 0.7767(4) 0.0220(11) Uani 1 1 d . . .
H26 H 0.5580 0.2306 0.7252 0.026 Uiso 1 1 calc R . .
C27 C 0.6472(3) 0.4760(4) 0.8990(3) 0.0190(11) Uani 1 1 d . . .
C28 C 0.5746(3) 0.4424(5) 0.8900(4) 0.0207(11) Uani 1 1 d . . .
H28 H 0.5526 0.3748 0.8633 0.025 Uiso 1 1 calc R . .
C29 C 0.5347(3) 0.5088(5) 0.9206(4) 0.0232(12) Uani 1 1 d . . .
H29 H 0.4853 0.4858 0.9146 0.028 Uiso 1 1 calc R . .
C30 C 0.5653(3) 0.6072(5) 0.9595(4) 0.0239(12) Uani 1 1 d . . .
H30 H 0.5368 0.6522 0.9792 0.029 Uiso 1 1 calc R . .
C31 C 0.6381(4) 0.6405(5) 0.9696(4) 0.0262(13) Uani 1 1 d . . .
H31 H 0.6598 0.7079 0.9971 0.031 Uiso 1 1 calc R . .
C32 C 0.6793(3) 0.5756(5) 0.9398(4) 0.0221(11) Uani 1 1 d . . .
H32 H 0.7291 0.5985 0.9471 0.027 Uiso 1 1 calc R . .
C33 C 0.8315(4) 0.4333(5) 0.7886(4) 0.0277(13) Uani 1 1 d . . .
C34 C 0.8700(4) 0.3379(5) 0.7664(4) 0.0271(13) Uani 1 1 d . . .
H34A H 0.8959 0.2895 0.8141 0.041 Uiso 1 1 calc R . .
H34B H 0.9083 0.3671 0.7498 0.041 Uiso 1 1 calc R . .
H34C H 0.8305 0.2958 0.7209 0.041 Uiso 1 1 calc R . .
C35 C 0.8914(4) 0.4979(6) 0.8621(6) 0.044(2) Uani 1 1 d . . .
H35A H 0.8660 0.5605 0.8741 0.066 Uiso 1 1 calc R . .
H35B H 0.9324 0.5253 0.8489 0.066 Uiso 1 1 calc R . .
H35C H 0.9142 0.4493 0.9100 0.066 Uiso 1 1 calc R . .
C36 C 0.7886(5) 0.5064(6) 0.7143(5) 0.0442(19) Uani 1 1 d . . .
H36A H 0.7508 0.4620 0.6691 0.066 Uiso 1 1 calc R . .
H36B H 0.8257 0.5393 0.6975 0.066 Uiso 1 1 calc R . .
H36C H 0.7615 0.5652 0.7281 0.066 Uiso 1 1 calc R . .
N1 N 0.8140(3) -0.0199(4) 0.6792(3) 0.0158(9) Uani 1 1 d . . .
N2 N 0.7378(3) -0.1036(4) 0.7158(3) 0.0180(9) Uani 1 1 d . . .
N3 N 0.7633(3) -0.1824(4) 0.6791(3) 0.0199(9) Uani 1 1 d . . .
N4 N 0.6873(3) 0.3090(4) 0.8384(3) 0.0172(9) Uani 1 1 d . . .
N5 N 0.7722(3) 0.3908(4) 0.8141(3) 0.0206(10) Uani 1 1 d . . .
N6 N 0.7433(3) 0.4704(4) 0.8473(3) 0.0206(10) Uani 1 1 d . . .
Br1 Br 1.02776(4) 0.31699(6) 0.63699(4) 0.02950(14) Uani 1 1 d . . .
Br2 Br 0.46975(4) -0.03415(6) 0.86812(5) 0.03904(18) Uani 1 1 d . . .
Pd1 Pd 0.75419(2) 0.14459(3) 0.76213(3) 0.01643(10) Uani 1 1 d . . .
I1 I 0.86242(2) 0.09219(3) 0.90670(2) 0.02440(10) Uani 1 1 d . . .
I2 I 0.65207(2) 0.20297(4) 0.61561(2) 0.02713(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.340(7) . ?
C1 N1 1.368(7) . ?
C1 Pd1 2.034(5) . ?
C2 N3 1.308(7) . ?
C2 N1 1.386(7) . ?
C2 C9 1.474(7) . ?
C3 C8 1.380(8) . ?
C3 C4 1.389(8) . ?
C3 N1 1.435(7) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(8) . ?
C6 Br1 1.907(5) . ?
C7 C8 1.385(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.397(8) . ?
C9 C14 1.399(8) . ?
C10 C11 1.390(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.491(7) . ?
C15 C17 1.515(7) . ?
C15 C16 1.522(8) . ?
C15 C18 1.525(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N5 1.326(7) . ?
C19 N4 1.375(7) . ?
C19 Pd1 2.040(5) . ?
C20 N6 1.309(7) . ?
C20 N4 1.384(7) . ?
C20 C27 1.476(7) . ?
C21 C26 1.381(8) . ?
C21 C22 1.384(8) . ?
C21 N4 1.444(7) . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(9) . ?
C24 Br2 1.916(6) . ?
C25 C26 1.391(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(8) . ?
C27 C32 1.407(8) . ?
C28 C29 1.391(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N5 1.505(7) . ?
C33 C36 1.516(10) . ?
C33 C34 1.522(8) . ?
C33 C35 1.534(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N2 N3 1.376(6) . ?
N5 N6 1.381(6) . ?
Pd1 I1 2.6014(7) . ?
Pd1 I2 2.6058(7) . ?

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 C1 N1 103.4(4) . . ?
N2 C1 Pd1 132.3(4) . . ?
N1 C1 Pd1 124.3(4) . . ?
N3 C2 N1 109.3(5) . . ?
N3 C2 C9 120.4(5) . . ?
N1 C2 C9 130.3(5) . . ?
C8 C3 C4 120.6(5) . . ?
C8 C3 N1 120.6(5) . . ?
C4 C3 N1 118.8(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 Br1 119.0(4) . . ?
C7 C6 Br1 119.3(4) . . ?
C8 C7 C6 118.2(5) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C3 C8 C7 120.6(5) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C14 118.5(5) . . ?
C10 C9 C2 125.4(5) . . ?
C14 C9 C2 116.1(5) . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
N2 C15 C17 110.4(4) . . ?
N2 C15 C16 107.2(5) . . ?
C17 C15 C16 110.5(5) . . ?
N2 C15 C18 107.5(5) . . ?
C17 C15 C18 109.9(5) . . ?
C16 C15 C18 111.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N4 103.5(4) . . ?
N5 C19 Pd1 132.8(4) . . ?
N4 C19 Pd1 123.7(4) . . ?
N6 C20 N4 109.7(5) . . ?
N6 C20 C27 121.3(5) . . ?
N4 C20 C27 129.0(5) . . ?
C26 C21 C22 121.3(5) . . ?
C26 C21 N4 119.2(5) . . ?
C22 C21 N4 119.5(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.7(6) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.2(6) . . ?
C23 C24 Br2 119.1(5) . . ?
C25 C24 Br2 118.7(5) . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C32 119.5(5) . . ?
C28 C27 C20 124.4(5) . . ?
C32 C27 C20 115.9(5) . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
N5 C33 C36 106.9(5) . . ?
N5 C33 C34 110.6(5) . . ?
C36 C33 C34 109.9(6) . . ?
N5 C33 C35 106.5(5) . . ?
C36 C33 C35 112.2(6) . . ?
C34 C33 C35 110.7(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C2 109.1(4) . . ?
C1 N1 C3 124.7(4) . . ?
C2 N1 C3 126.1(4) . . ?
C1 N2 N3 113.1(4) . . ?
C1 N2 C15 131.7(5) . . ?
N3 N2 C15 114.9(4) . . ?
C2 N3 N2 105.2(4) . . ?
C19 N4 C20 108.6(4) . . ?
C19 N4 C21 125.1(4) . . ?
C20 N4 C21 126.3(4) . . ?
C19 N5 N6 113.6(4) . . ?
C19 N5 C33 132.2(5) . . ?
N6 N5 C33 114.1(4) . . ?
C20 N6 N5 104.5(4) . . ?
C1 Pd1 C19 179.4(2) . . ?
C1 Pd1 I1 90.02(15) . . ?
C19 Pd1 I1 90.14(15) . . ?
C1 Pd1 I2 90.22(15) . . ?
C19 Pd1 I2 89.65(16) . . ?
I1 Pd1 I2 176.59(2) . . ?

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
C8 C3 C4 C5 -1.6(8) . . . . ?
N1 C3 C4 C5 176.2(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C4 C5 C6 Br1 179.6(4) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
Br1 C6 C7 C8 -179.8(5) . . . . ?
C4 C3 C8 C7 1.5(9) . . . . ?
N1 C3 C8 C7 -176.3(5) . . . . ?
C6 C7 C8 C3 -0.7(9) . . . . ?
N3 C2 C9 C10 -168.2(6) . . . . ?
N1 C2 C9 C10 12.3(10) . . . . ?
N3 C2 C9 C14 10.2(8) . . . . ?
N1 C2 C9 C14 -169.2(6) . . . . ?
C14 C9 C10 C11 -1.0(9) . . . . ?
C2 C9 C10 C11 177.4(6) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
C10 C11 C12 C13 2.5(10) . . . . ?
C11 C12 C13 C14 -0.9(10) . . . . ?
C12 C13 C14 C9 -1.7(9) . . . . ?
C10 C9 C14 C13 2.6(9) . . . . ?
C2 C9 C14 C13 -175.9(5) . . . . ?
C26 C21 C22 C23 0.2(9) . . . . ?
N4 C21 C22 C23 176.9(5) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
C22 C23 C24 C25 -0.6(9) . . . . ?
C22 C23 C24 Br2 178.7(5) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
Br2 C24 C25 C26 -178.7(4) . . . . ?
C22 C21 C26 C25 -0.2(9) . . . . ?
N4 C21 C26 C25 -176.9(5) . . . . ?
C24 C25 C26 C21 -0.2(8) . . . . ?
N6 C20 C27 C28 155.4(6) . . . . ?
N4 C20 C27 C28 -23.7(9) . . . . ?
N6 C20 C27 C32 -19.7(8) . . . . ?
N4 C20 C27 C32 161.2(6) . . . . ?
C32 C27 C28 C29 1.0(8) . . . . ?
C20 C27 C28 C29 -174.0(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
C30 C31 C32 C27 0.2(9) . . . . ?
C28 C27 C32 C31 -1.1(9) . . . . ?
C20 C27 C32 C31 174.2(5) . . . . ?
N2 C1 N1 C2 -0.4(6) . . . . ?
Pd1 C1 N1 C2 -179.7(4) . . . . ?
N2 C1 N1 C3 -176.8(5) . . . . ?
Pd1 C1 N1 C3 3.9(7) . . . . ?
N3 C2 N1 C1 -0.2(6) . . . . ?
C9 C2 N1 C1 179.3(6) . . . . ?
N3 C2 N1 C3 176.2(5) . . . . ?
C9 C2 N1 C3 -4.3(9) . . . . ?
C8 C3 N1 C1 -101.0(7) . . . . ?
C4 C3 N1 C1 81.2(7) . . . . ?
C8 C3 N1 C2 83.2(7) . . . . ?
C4 C3 N1 C2 -94.6(7) . . . . ?
N1 C1 N2 N3 0.8(6) . . . . ?
Pd1 C1 N2 N3 180.0(4) . . . . ?
N1 C1 N2 C15 174.4(5) . . . . ?
Pd1 C1 N2 C15 -6.3(9) . . . . ?
C17 C15 N2 C1 19.3(8) . . . . ?
C16 C15 N2 C1 -101.1(7) . . . . ?
C18 C15 N2 C1 139.3(6) . . . . ?
C17 C15 N2 N3 -167.1(5) . . . . ?
C16 C15 N2 N3 72.5(6) . . . . ?
C18 C15 N2 N3 -47.2(6) . . . . ?
N1 C2 N3 N2 0.6(6) . . . . ?
C9 C2 N3 N2 -179.0(5) . . . . ?
C1 N2 N3 C2 -0.9(6) . . . . ?
C15 N2 N3 C2 -175.6(5) . . . . ?
N5 C19 N4 C20 0.5(6) . . . . ?
Pd1 C19 N4 C20 -179.6(4) . . . . ?
N5 C19 N4 C21 -179.1(5) . . . . ?
Pd1 C19 N4 C21 0.8(8) . . . . ?
N6 C20 N4 C19 0.2(6) . . . . ?
C27 C20 N4 C19 179.4(5) . . . . ?
N6 C20 N4 C21 179.9(5) . . . . ?
C27 C20 N4 C21 -1.0(9) . . . . ?
C26 C21 N4 C19 -79.7(7) . . . . ?
C22 C21 N4 C19 103.4(7) . . . . ?
C26 C21 N4 C20 100.7(7) . . . . ?
C22 C21 N4 C20 -76.1(7) . . . . ?
N4 C19 N5 N6 -1.1(6) . . . . ?
Pd1 C19 N5 N6 179.0(4) . . . . ?
N4 C19 N5 C33 -177.0(6) . . . . ?
Pd1 C19 N5 C33 3.2(10) . . . . ?
C36 C33 N5 C19 105.9(7) . . . . ?
C34 C33 N5 C19 -13.7(9) . . . . ?
C35 C33 N5 C19 -134.0(7) . . . . ?
C36 C33 N5 N6 -69.9(7) . . . . ?
C34 C33 N5 N6 170.5(5) . . . . ?
C35 C33 N5 N6 50.2(7) . . . . ?
N4 C20 N6 N5 -0.8(6) . . . . ?
C27 C20 N6 N5 179.9(5) . . . . ?
C19 N5 N6 C20 1.3(7) . . . . ?
C33 N5 N6 C20 177.9(5) . . . . ?
N2 C1 Pd1 I1 85.8(5) . . . . ?
N1 C1 Pd1 I1 -95.1(4) . . . . ?
N2 C1 Pd1 I2 -97.6(5) . . . . ?
N1 C1 Pd1 I2 81.5(4) . . . . ?
N5 C19 Pd1 I1 88.8(6) . . . . ?
N4 C19 Pd1 I1 -91.0(4) . . . . ?
N5 C19 Pd1 I2 -87.8(6) . . . . ?
N4 C19 Pd1 I2 92.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.137

_database_code_depnum_ccdc_archive 'CCDC 1000719'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 N3'
_chemical_formula_sum            'C24 H31 N3'
_chemical_formula_weight         361.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.988(5)
_cell_length_b                   10.458(4)
_cell_length_c                   15.065(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.960(5)
_cell_angle_gamma                90.00
_cell_volume                     2203.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6777
_cell_measurement_theta_min      1.9474
_cell_measurement_theta_max      31.7995


_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22884
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5057
_reflns_number_gt                4160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5057
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.68984(8) 0.02389(11) 0.67918(7) 0.0234(2) Uani 1 1 d . . .
C2 C 0.79792(7) 0.18587(10) 0.66946(7) 0.0204(2) Uani 1 1 d . . .
C3 C 0.66371(7) 0.20998(10) 0.77868(7) 0.0208(2) Uani 1 1 d . . .
C4 C 0.58210(8) 0.28260(11) 0.75798(7) 0.0255(3) Uani 1 1 d . . .
C5 C 0.53748(8) 0.34681(11) 0.82755(8) 0.0285(3) Uani 1 1 d . . .
H5 H 0.4817 0.3961 0.8157 0.034 Uiso 1 1 calc R . .
C6 C 0.57380(9) 0.33920(12) 0.91337(8) 0.0321(3) Uani 1 1 d . . .
H6 H 0.5430 0.3838 0.9598 0.038 Uiso 1 1 calc R . .
C7 C 0.65451(9) 0.26716(12) 0.93206(8) 0.0294(3) Uani 1 1 d . . .
H7 H 0.6787 0.2634 0.9913 0.035 Uiso 1 1 calc R . .
C8 C 0.70116(8) 0.19970(10) 0.86522(7) 0.0225(2) Uani 1 1 d . . .
C9 C 0.54144(10) 0.29419(14) 0.66410(8) 0.0379(3) Uani 1 1 d . . .
H9 H 0.5847 0.2469 0.6234 0.046 Uiso 1 1 calc R . .
C10 C 0.53641(13) 0.43311(18) 0.63332(11) 0.0608(5) Uani 1 1 d . . .
H10A H 0.4910 0.4801 0.6699 0.091 Uiso 1 1 calc R . .
H10B H 0.5152 0.4361 0.5710 0.091 Uiso 1 1 calc R . .
H10C H 0.5998 0.4723 0.6392 0.091 Uiso 1 1 calc R . .
C11 C 0.44253(13) 0.23280(18) 0.65752(12) 0.0613(5) Uani 1 1 d . . .
H11A H 0.4466 0.1436 0.6771 0.092 Uiso 1 1 calc R . .
H11B H 0.4193 0.2359 0.5958 0.092 Uiso 1 1 calc R . .
H11C H 0.3983 0.2795 0.6955 0.092 Uiso 1 1 calc R . .
C12 C 0.78913(8) 0.11982(11) 0.88844(7) 0.0259(3) Uani 1 1 d . . .
H12 H 0.8108 0.0771 0.8329 0.031 Uiso 1 1 calc R . .
C13 C 0.87129(9) 0.20344(13) 0.92357(8) 0.0336(3) Uani 1 1 d . . .
H13A H 0.8888 0.2657 0.8781 0.050 Uiso 1 1 calc R . .
H13B H 0.9266 0.1494 0.9381 0.050 Uiso 1 1 calc R . .
H13C H 0.8510 0.2487 0.9770 0.050 Uiso 1 1 calc R . .
C14 C 0.76430(11) 0.01514(14) 0.95556(10) 0.0444(4) Uani 1 1 d . . .
H14A H 0.7405 0.0546 1.0099 0.067 Uiso 1 1 calc R . .
H14B H 0.8216 -0.0353 0.9697 0.067 Uiso 1 1 calc R . .
H14C H 0.7149 -0.0408 0.9300 0.067 Uiso 1 1 calc R . .
C15 C 0.85191(8) 0.30542(10) 0.68540(7) 0.0223(2) Uani 1 1 d . . .
C16 C 0.94806(9) 0.30666(12) 0.66050(8) 0.0299(3) Uani 1 1 d . . .
H16 H 0.9753 0.2332 0.6338 0.036 Uiso 1 1 calc R . .
C17 C 1.00339(10) 0.41488(13) 0.67480(9) 0.0402(3) Uani 1 1 d . . .
H17 H 1.0685 0.4150 0.6579 0.048 Uiso 1 1 calc R . .
C18 C 0.96471(11) 0.52249(13) 0.71332(9) 0.0421(3) Uani 1 1 d . . .
H18 H 1.0032 0.5961 0.7234 0.050 Uiso 1 1 calc R . .
C19 C 0.86960(11) 0.52247(12) 0.73722(9) 0.0392(3) Uani 1 1 d . . .
H19 H 0.8428 0.5965 0.7635 0.047 Uiso 1 1 calc R . .
C20 C 0.81292(9) 0.41464(11) 0.72301(8) 0.0308(3) Uani 1 1 d . . .
H20 H 0.7475 0.4157 0.7390 0.037 Uiso 1 1 calc R . .
C21 C 0.78013(8) -0.11867(11) 0.57171(8) 0.0271(3) Uani 1 1 d . . .
C22 C 0.70374(11) -0.21610(13) 0.59354(11) 0.0479(4) Uani 1 1 d . . .
H22A H 0.7049 -0.2328 0.6576 0.072 Uiso 1 1 calc R . .
H22B H 0.7161 -0.2958 0.5615 0.072 Uiso 1 1 calc R . .
H22C H 0.6409 -0.1827 0.5757 0.072 Uiso 1 1 calc R . .
C23 C 0.77731(13) -0.08560(15) 0.47319(9) 0.0512(4) Uani 1 1 d . . .
H23A H 0.7146 -0.0496 0.4573 0.077 Uiso 1 1 calc R . .
H23B H 0.7882 -0.1631 0.4383 0.077 Uiso 1 1 calc R . .
H23C H 0.8273 -0.0228 0.4606 0.077 Uiso 1 1 calc R . .
C24 C 0.87862(10) -0.16870(14) 0.59872(12) 0.0490(4) Uani 1 1 d . . .
H24A H 0.9273 -0.1053 0.5834 0.074 Uiso 1 1 calc R . .
H24B H 0.8912 -0.2488 0.5672 0.074 Uiso 1 1 calc R . .
H24C H 0.8808 -0.1842 0.6629 0.074 Uiso 1 1 calc R . .
N1 N 0.71402(6) 0.14540(8) 0.70826(6) 0.0201(2) Uani 1 1 d . . .
N2 N 0.82911(6) 0.09695(9) 0.61562(6) 0.0231(2) Uani 1 1 d . . .
N3 N 0.76211(6) 0.00044(8) 0.62327(6) 0.0223(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.3491(14) . ?
C1 N1 1.3843(15) . ?
C2 N2 1.3134(14) . ?
C2 N1 1.3860(14) . ?
C2 C15 1.4781(15) . ?
C3 C8 1.4011(16) . ?
C3 C4 1.4018(16) . ?
C3 N1 1.4498(13) . ?
C4 C5 1.4004(16) . ?
C4 C9 1.5204(17) . ?
C5 C6 1.3834(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3824(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3997(16) . ?
C7 H7 0.9500 . ?
C8 C12 1.5232(15) . ?
C9 C10 1.526(2) . ?
C9 C11 1.527(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5314(17) . ?
C12 C14 1.5340(17) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3905(16) . ?
C15 C16 1.4024(17) . ?
C16 C17 1.3859(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3930(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N3 1.4917(14) . ?
C21 C22 1.5165(18) . ?
C21 C24 1.5227(18) . ?
C21 C23 1.5239(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2 N3 1.3834(13) . ?

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
N3 C1 N1 100.53(9) . . ?
N2 C2 N1 109.67(9) . . ?
N2 C2 C15 121.68(10) . . ?
N1 C2 C15 128.59(10) . . ?
C8 C3 C4 122.62(10) . . ?
C8 C3 N1 117.81(9) . . ?
C4 C3 N1 119.54(10) . . ?
C5 C4 C3 117.70(11) . . ?
C5 C4 C9 119.57(10) . . ?
C3 C4 C9 122.73(10) . . ?
C6 C5 C4 120.70(11) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.51(11) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.14(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 117.33(10) . . ?
C7 C8 C12 119.72(10) . . ?
C3 C8 C12 122.95(9) . . ?
C4 C9 C10 111.91(12) . . ?
C4 C9 C11 110.56(12) . . ?
C10 C9 C11 110.09(13) . . ?
C4 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C11 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 111.40(10) . . ?
C8 C12 C14 110.60(10) . . ?
C13 C12 C14 110.90(11) . . ?
C8 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.06(10) . . ?
C20 C15 C2 123.93(11) . . ?
C16 C15 C2 117.01(10) . . ?
C17 C16 C15 120.10(12) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.61(13) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.63(12) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.48(12) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.10(12) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N3 C21 C22 108.80(9) . . ?
N3 C21 C24 107.92(10) . . ?
C22 C21 C24 110.42(12) . . ?
N3 C21 C23 108.41(10) . . ?
C22 C21 C23 110.91(12) . . ?
C24 C21 C23 110.29(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 N1 C2 110.55(9) . . ?
C1 N1 C3 122.70(9) . . ?
C2 N1 C3 126.24(9) . . ?
C2 N2 N3 103.45(9) . . ?
C1 N3 N2 115.80(9) . . ?
C1 N3 C21 127.72(9) . . ?
N2 N3 C21 116.44(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 0.12(17) . . . . ?
N1 C3 C4 C5 -177.95(10) . . . . ?
C8 C3 C4 C9 179.85(11) . . . . ?
N1 C3 C4 C9 1.78(17) . . . . ?
C3 C4 C5 C6 0.60(17) . . . . ?
C9 C4 C5 C6 -179.13(12) . . . . ?
C4 C5 C6 C7 -0.48(19) . . . . ?
C5 C6 C7 C8 -0.38(19) . . . . ?
C6 C7 C8 C3 1.06(17) . . . . ?
C6 C7 C8 C12 -179.16(11) . . . . ?
C4 C3 C8 C7 -0.93(16) . . . . ?
N1 C3 C8 C7 177.17(10) . . . . ?
C4 C3 C8 C12 179.30(10) . . . . ?
N1 C3 C8 C12 -2.60(15) . . . . ?
C5 C4 C9 C10 57.63(16) . . . . ?
C3 C4 C9 C10 -122.10(14) . . . . ?
C5 C4 C9 C11 -65.48(16) . . . . ?
C3 C4 C9 C11 114.80(14) . . . . ?
C7 C8 C12 C13 -63.48(14) . . . . ?
C3 C8 C12 C13 116.29(12) . . . . ?
C7 C8 C12 C14 60.34(14) . . . . ?
C3 C8 C12 C14 -119.89(12) . . . . ?
N2 C2 C15 C20 163.43(11) . . . . ?
N1 C2 C15 C20 -19.92(18) . . . . ?
N2 C2 C15 C16 -16.50(15) . . . . ?
N1 C2 C15 C16 160.14(11) . . . . ?
C20 C15 C16 C17 1.08(18) . . . . ?
C2 C15 C16 C17 -178.98(11) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
C16 C15 C20 C19 -1.31(18) . . . . ?
C2 C15 C20 C19 178.76(11) . . . . ?
C18 C19 C20 C15 0.7(2) . . . . ?
N3 C1 N1 C2 -0.54(11) . . . . ?
N3 C1 N1 C3 -172.78(9) . . . . ?
N2 C2 N1 C1 0.68(12) . . . . ?
C15 C2 N1 C1 -176.28(10) . . . . ?
N2 C2 N1 C3 172.59(9) . . . . ?
C15 C2 N1 C3 -4.38(17) . . . . ?
C8 C3 N1 C1 94.44(12) . . . . ?
C4 C3 N1 C1 -87.40(13) . . . . ?
C8 C3 N1 C2 -76.54(13) . . . . ?
C4 C3 N1 C2 101.62(13) . . . . ?
N1 C2 N2 N3 -0.48(11) . . . . ?
C15 C2 N2 N3 176.74(9) . . . . ?
N1 C1 N3 N2 0.25(12) . . . . ?
N1 C1 N3 C21 177.70(10) . . . . ?
C2 N2 N3 C1 0.14(12) . . . . ?
C2 N2 N3 C21 -177.61(9) . . . . ?
C22 C21 N3 C1 -1.51(16) . . . . ?
C24 C21 N3 C1 -121.34(13) . . . . ?
C23 C21 N3 C1 119.20(13) . . . . ?
C22 C21 N3 N2 175.92(11) . . . . ?
C24 C21 N3 N2 56.09(13) . . . . ?
C23 C21 N3 N2 -63.37(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045

_database_code_depnum_ccdc_archive 'CCDC 1000720'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 Cl2 N4 Pd, C2 H3 N'
_chemical_formula_sum            'C28 H37 Cl2 N5 Pd'
_chemical_formula_weight         620.93

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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   15.164(3)
_cell_length_b                   11.1580(17)
_cell_length_c                   35.432(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.668(6)
_cell_angle_gamma                90.00
_cell_volume                     5909.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10393
_cell_measurement_theta_min      1.3888
_cell_measurement_theta_max      31.9370

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_process_details   
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku SCX-Mini Mercury CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24783
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5194
_reflns_number_gt                4827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5194
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.003
_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
C1 C -0.08166(18) 0.2456(3) 0.63838(8) 0.0129(6) Uani 1 1 d . . .
C2 C -0.08093(18) 0.0764(3) 0.67160(8) 0.0121(6) Uani 1 1 d . . .
C3 C -0.2083(2) 0.3436(3) 0.66797(9) 0.0166(6) Uani 1 1 d . . .
C4 C -0.2915(2) 0.3186(3) 0.63841(10) 0.0257(7) Uani 1 1 d . . .
H4A H -0.3368 0.3767 0.6410 0.039 Uiso 1 1 calc R . .
H4B H -0.3134 0.2397 0.6424 0.039 Uiso 1 1 calc R . .
H4C H -0.2767 0.3237 0.6132 0.039 Uiso 1 1 calc R . .
C5 C -0.2298(2) 0.3300(3) 0.70831(9) 0.0248(7) Uani 1 1 d . . .
H5A H -0.1755 0.3345 0.7266 0.037 Uiso 1 1 calc R . .
H5B H -0.2579 0.2539 0.7106 0.037 Uiso 1 1 calc R . .
H5C H -0.2695 0.3931 0.7131 0.037 Uiso 1 1 calc R . .
C6 C -0.1711(2) 0.4667(3) 0.66341(11) 0.0279(8) Uani 1 1 d . . .
H6A H -0.1633 0.4780 0.6373 0.042 Uiso 1 1 calc R . .
H6B H -0.1145 0.4748 0.6800 0.042 Uiso 1 1 calc R . .
H6C H -0.2119 0.5258 0.6700 0.042 Uiso 1 1 calc R . .
C7 C -0.05810(18) -0.0428(3) 0.68900(8) 0.0132(6) Uani 1 1 d . . .
C8 C -0.07217(19) -0.0576(3) 0.72652(9) 0.0171(6) Uani 1 1 d . . .
H8 H -0.0938 0.0061 0.7392 0.021 Uiso 1 1 calc R . .
C9 C -0.0542(2) -0.1661(3) 0.74506(9) 0.0227(7) Uani 1 1 d . . .
H9 H -0.0627 -0.1747 0.7703 0.027 Uiso 1 1 calc R . .
C10 C -0.0234(2) -0.2623(3) 0.72591(10) 0.0258(7) Uani 1 1 d . . .
H10 H -0.0124 -0.3358 0.7382 0.031 Uiso 1 1 calc R . .
C11 C -0.0089(2) -0.2487(3) 0.68804(10) 0.0232(7) Uani 1 1 d . . .
H11 H 0.0117 -0.3127 0.6752 0.028 Uiso 1 1 calc R . .
C12 C -0.0259(2) -0.1382(3) 0.66996(10) 0.0174(7) Uani 1 1 d . . .
H12 H -0.0156 -0.1281 0.6450 0.021 Uiso 1 1 calc R . .
C14 C 0.02379(19) 0.0829(2) 0.62360(8) 0.0120(6) Uani 1 1 d . . .
C15 C -0.0051(2) 0.0286(3) 0.58792(8) 0.0150(6) Uani 1 1 d . . .
C16 C 0.0593(2) -0.0316(3) 0.57110(9) 0.0206(7) Uani 1 1 d . . .
H16 H 0.0426 -0.0691 0.5475 0.025 Uiso 1 1 calc R . .
C17 C 0.1479(2) -0.0359(3) 0.58916(9) 0.0226(7) Uani 1 1 d . . .
H17 H 0.1900 -0.0760 0.5775 0.027 Uiso 1 1 calc R . .
C18 C 0.1738(2) 0.0181(3) 0.62385(9) 0.0201(7) Uani 1 1 d . . .
H18 H 0.2334 0.0139 0.6355 0.024 Uiso 1 1 calc R . .
C19 C 0.11280(19) 0.0794(2) 0.64226(8) 0.0139(6) Uani 1 1 d . . .
C20 C -0.1020(2) 0.0263(3) 0.56776(9) 0.0191(7) Uani 1 1 d . . .
H20 H -0.1350 0.0876 0.5794 0.023 Uiso 1 1 calc R . .
C21 C -0.1454(2) -0.0954(3) 0.57261(10) 0.0260(7) Uani 1 1 d . . .
H21A H -0.1086 -0.1580 0.5650 0.039 Uiso 1 1 calc R . .
H21B H -0.2034 -0.0982 0.5569 0.039 Uiso 1 1 calc R . .
H21C H -0.1513 -0.1063 0.5989 0.039 Uiso 1 1 calc R . .
C22 C -0.1090(2) 0.0556(3) 0.52478(9) 0.0273(8) Uani 1 1 d . . .
H22A H -0.0742 0.1258 0.5218 0.041 Uiso 1 1 calc R . .
H22B H -0.1704 0.0701 0.5139 0.041 Uiso 1 1 calc R . .
H22C H -0.0868 -0.0107 0.5119 0.041 Uiso 1 1 calc R . .
C23 C 0.1444(2) 0.1350(2) 0.68174(10) 0.0144(7) Uani 1 1 d . . .
H23 H 0.0951 0.1824 0.6887 0.017 Uiso 1 1 calc R . .
C24 C 0.1699(2) 0.0384(3) 0.71238(9) 0.0214(7) Uani 1 1 d . . .
H24A H 0.1205 -0.0154 0.7123 0.032 Uiso 1 1 calc R . .
H24B H 0.1844 0.0756 0.7371 0.032 Uiso 1 1 calc R . .
H24C H 0.2208 -0.0055 0.7070 0.032 Uiso 1 1 calc R . .
C25 C 0.2244(2) 0.2198(3) 0.68026(10) 0.0257(7) Uani 1 1 d . . .
H25A H 0.2745 0.1741 0.6750 0.039 Uiso 1 1 calc R . .
H25B H 0.2402 0.2597 0.7044 0.039 Uiso 1 1 calc R . .
H25C H 0.2081 0.2782 0.6604 0.039 Uiso 1 1 calc R . .
C26 C 0.0338(2) 0.5625(3) 0.55239(9) 0.0211(7) Uani 1 1 d . . .
C27 C 0.0802(3) 0.6434(3) 0.53050(11) 0.0303(9) Uani 1 1 d . . .
H27A H 0.1322 0.6749 0.5467 0.045 Uiso 1 1 calc R . .
H27B H 0.0411 0.7081 0.5208 0.045 Uiso 1 1 calc R . .
H27C H 0.0981 0.6008 0.5095 0.045 Uiso 1 1 calc R . .
C28 C 0.1656(3) 0.3191(4) 0.53758(15) 0.0533(12) Uani 1 1 d . . .
C29 C 0.2211(3) 0.3659(4) 0.57180(15) 0.0504(13) Uani 1 1 d . . .
H29A H 0.2466 0.4411 0.5660 0.076 Uiso 1 1 calc R . .
H29B H 0.2682 0.3101 0.5806 0.076 Uiso 1 1 calc R . .
H29C H 0.1853 0.3776 0.5914 0.076 Uiso 1 1 calc R . .
Pd1 Pd -0.047311(15) 0.369977(19) 0.604458(7) 0.01457(14) Uani 1 1 d . . .
Cl1 Cl -0.16762(5) 0.32782(8) 0.55722(2) 0.0233(2) Uani 1 1 d . . .
Cl2 Cl 0.06287(5) 0.42643(7) 0.65409(2) 0.0226(2) Uani 1 1 d . . .
N1 N -0.13942(16) 0.2495(2) 0.66273(7) 0.0117(5) Uani 1 1 d . . .
N2 N -0.14037(17) 0.1456(2) 0.68348(7) 0.0133(5) Uani 1 1 d . . .
N3 N -0.04379(16) 0.1345(2) 0.64352(7) 0.0113(5) Uani 1 1 d . . .
N4 N -0.00116(18) 0.4975(2) 0.56986(8) 0.0228(6) Uani 1 1 d . . .
N5 N 0.1209(3) 0.2840(5) 0.51136(15) 0.092(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.329(4) . ?
C1 N3 1.366(4) . ?
C1 Pd1 1.963(3) . ?
C2 N2 1.309(4) . ?
C2 N3 1.384(4) . ?
C2 C7 1.482(4) . ?
C3 C6 1.504(4) . ?
C3 N1 1.514(4) . ?
C3 C4 1.524(4) . ?
C3 C5 1.526(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.391(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.400(4) . ?
C14 C15 1.404(4) . ?
C14 N3 1.457(4) . ?
C15 C16 1.398(4) . ?
C15 C20 1.522(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(4) . ?
C18 H18 0.9300 . ?
C19 C23 1.532(4) . ?
C20 C21 1.531(5) . ?
C20 C22 1.544(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.533(4) . ?
C23 C25 1.546(4) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N4 1.140(4) . ?
C26 C27 1.447(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N5 1.125(6) . ?
C28 C29 1.452(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Pd1 N4 2.075(3) . ?
Pd1 Cl2 2.3009(8) . ?
Pd1 Cl1 2.3078(8) . ?
N1 N2 1.375(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 104.6(2) . . ?
N1 C1 Pd1 130.2(2) . . ?
N3 C1 Pd1 125.1(2) . . ?
N2 C2 N3 109.9(2) . . ?
N2 C2 C7 121.4(2) . . ?
N3 C2 C7 128.6(2) . . ?
C6 C3 N1 109.9(2) . . ?
C6 C3 C4 112.0(3) . . ?
N1 C3 C4 107.3(2) . . ?
C6 C3 C5 109.5(3) . . ?
N1 C3 C5 107.8(2) . . ?
C4 C3 C5 110.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 119.7(3) . . ?
C8 C7 C2 116.2(3) . . ?
C12 C7 C2 124.1(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C19 C14 C15 122.9(3) . . ?
C19 C14 N3 118.9(3) . . ?
C15 C14 N3 117.9(3) . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 C20 118.7(3) . . ?
C14 C15 C20 124.1(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 117.0(3) . . ?
C18 C19 C23 119.7(3) . . ?
C14 C19 C23 123.3(3) . . ?
C15 C20 C21 111.2(3) . . ?
C15 C20 C22 111.2(3) . . ?
C21 C20 C22 109.8(3) . . ?
C15 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 111.4(2) . . ?
C19 C23 C25 110.1(3) . . ?
C24 C23 C25 110.4(3) . . ?
C19 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 178.6(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 178.4(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 Pd1 N4 175.73(11) . . ?
C1 Pd1 Cl2 87.65(8) . . ?
N4 Pd1 Cl2 89.43(8) . . ?
C1 Pd1 Cl1 92.36(8) . . ?
N4 Pd1 Cl1 90.88(8) . . ?
Cl2 Pd1 Cl1 173.88(3) . . ?
C1 N1 N2 112.7(2) . . ?
C1 N1 C3 130.2(2) . . ?
N2 N1 C3 116.7(2) . . ?
C2 N2 N1 104.8(2) . . ?
C1 N3 C2 108.0(2) . . ?
C1 N3 C14 127.4(2) . . ?
C2 N3 C14 124.6(2) . . ?
C26 N4 Pd1 172.1(3) . . ?

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 C2 C7 C8 -25.4(4) . . . . ?
N3 C2 C7 C8 151.0(3) . . . . ?
N2 C2 C7 C12 153.3(3) . . . . ?
N3 C2 C7 C12 -30.2(5) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C2 C7 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C8 C7 C12 C11 0.9(4) . . . . ?
C2 C7 C12 C11 -177.8(3) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
N3 C14 C15 C16 -173.3(3) . . . . ?
C19 C14 C15 C20 177.2(3) . . . . ?
N3 C14 C15 C20 3.6(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C20 C15 C16 C17 -177.5(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C17 C18 C19 C23 178.0(3) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
N3 C14 C19 C18 173.4(2) . . . . ?
C15 C14 C19 C23 -178.0(3) . . . . ?
N3 C14 C19 C23 -4.4(4) . . . . ?
C16 C15 C20 C21 75.3(4) . . . . ?
C14 C15 C20 C21 -101.6(3) . . . . ?
C16 C15 C20 C22 -47.3(4) . . . . ?
C14 C15 C20 C22 135.8(3) . . . . ?
C18 C19 C23 C24 -68.1(4) . . . . ?
C14 C19 C23 C24 109.7(3) . . . . ?
C18 C19 C23 C25 54.7(3) . . . . ?
C14 C19 C23 C25 -127.5(3) . . . . ?
N1 C1 Pd1 Cl2 89.6(3) . . . . ?
N3 C1 Pd1 Cl2 -85.4(2) . . . . ?
N1 C1 Pd1 Cl1 -84.3(3) . . . . ?
N3 C1 Pd1 Cl1 100.7(2) . . . . ?
N3 C1 N1 N2 0.1(3) . . . . ?
Pd1 C1 N1 N2 -175.7(2) . . . . ?
N3 C1 N1 C3 -173.3(3) . . . . ?
Pd1 C1 N1 C3 11.0(5) . . . . ?
C6 C3 N1 C1 -38.8(4) . . . . ?
C4 C3 N1 C1 83.3(4) . . . . ?
C5 C3 N1 C1 -158.1(3) . . . . ?
C6 C3 N1 N2 148.1(3) . . . . ?
C4 C3 N1 N2 -89.9(3) . . . . ?
C5 C3 N1 N2 28.7(3) . . . . ?
N3 C2 N2 N1 -0.8(3) . . . . ?
C7 C2 N2 N1 176.3(2) . . . . ?
C1 N1 N2 C2 0.4(3) . . . . ?
C3 N1 N2 C2 174.8(2) . . . . ?
N1 C1 N3 C2 -0.6(3) . . . . ?
Pd1 C1 N3 C2 175.50(19) . . . . ?
N1 C1 N3 C14 179.4(3) . . . . ?
Pd1 C1 N3 C14 -4.5(4) . . . . ?
N2 C2 N3 C1 0.9(3) . . . . ?
C7 C2 N3 C1 -175.9(3) . . . . ?
N2 C2 N3 C14 -179.1(3) . . . . ?
C7 C2 N3 C14 4.1(4) . . . . ?
C19 C14 N3 C1 102.1(3) . . . . ?
C15 C14 N3 C1 -84.0(4) . . . . ?
C19 C14 N3 C2 -77.9(4) . . . . ?
C15 C14 N3 C2 96.0(3) . . . . ?


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.160
_database_code_depnum_ccdc_archive 'CCDC 1000721'
