# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_contact_author_name        'Jonathan L. Sessler'
_publ_contact_author_address     
;
Department of Chemistry and
Biochemistry
University of Texas at Austin
1 University Station-A5300
Austin
TX
78712-0165
UNITED STATES OF AMERICA
;

_publ_section_title              
;
Mono-palladium(II) complexes of
diamidopyridine-dipyrromethane hybrid macrocycles.
;
_publ_contact_author_email       SESSLER@MAIL.UTEXAS.EDU
loop_
_publ_author_name
J.L.Sessler
E.Katayev
V.Lynch
Y.Ustynyuk

# Attachment 'spoxpd-final.cif'

data_spoxpd
_database_code_depnum_ccdc_archive 'CCDC 615936'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H63 Cl N8 O3 Pd'
_chemical_formula_weight         1025.98

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   35.3431(8)
_cell_length_b                   16.0453(6)
_cell_length_c                   21.7368(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.270(2)
_cell_angle_gamma                90.00
_cell_volume                     9809.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needles
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4288
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15320
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8607
_reflns_number_gt                4083
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838.

Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

;
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_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 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^)+(0.0550P)^2^] 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         8607
_refine_ls_number_parameters     516
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004

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
Pd1 Pd 0.463214(18) 0.37289(3) 0.38486(3) 0.03610(19) Uani 1 1 d . . .
Cl1 Cl 0.40598(6) 0.38276(11) 0.40553(9) 0.0421(4) Uani 1 1 d . . .
O1 O 0.32445(17) 0.1822(3) 0.1613(3) 0.0541(13) Uani 1 1 d . . .
O2 O 0.23849(17) 0.5684(3) 0.1753(3) 0.0553(14) Uani 1 1 d . . .
N1 N 0.51067(18) 0.3488(4) 0.3686(3) 0.0400(15) Uani 1 1 d . . .
N2 N 0.45614(19) 0.2445(3) 0.3720(3) 0.0377(14) Uani 1 1 d . . .
N3 N 0.35425(19) 0.2520(4) 0.2737(3) 0.0423(15) Uani 1 1 d . . .
H3N H 0.3570 0.3032 0.2930 0.051 Uiso 1 1 d R . .
N4 N 0.29689(18) 0.3805(4) 0.1942(3) 0.0402(14) Uani 1 1 d . . .
N5 N 0.30254(19) 0.5048(3) 0.2812(3) 0.0412(14) Uani 1 1 d . . .
H5N H 0.3221 0.4607 0.2970 0.049 Uiso 1 1 d R . .
N6 N 0.3862(2) 0.5951(3) 0.3662(3) 0.0420(15) Uani 1 1 d . . .
N7 N 0.48158(17) 0.4955(3) 0.3945(3) 0.0314(13) Uani 1 1 d . . .
C1 C 0.5421(2) 0.3934(4) 0.3658(4) 0.0380(17) Uani 1 1 d . . .
C2 C 0.5677(2) 0.3363(4) 0.3517(4) 0.0375(17) Uani 1 1 d . . .
C3 C 0.5516(2) 0.2570(4) 0.3488(4) 0.0349(17) Uani 1 1 d . . .
C4 C 0.5158(2) 0.2660(4) 0.3589(4) 0.0375(17) Uani 1 1 d . . .
C5 C 0.4852(2) 0.2119(4) 0.3620(4) 0.0409(18) Uani 1 1 d . . .
H5A H 0.4863 0.1529 0.3557 0.049 Uiso 1 1 d R . .
C6 C 0.4286(3) 0.1854(4) 0.3795(4) 0.0400(18) Uani 1 1 d . . .
C7 C 0.4520(3) 0.1233(5) 0.4365(4) 0.0489(18) Uani 1 1 d . . .
H7A H 0.4862 0.1218 0.4708 0.059 Uiso 1 1 d R . .
C8 C 0.4249(3) 0.0638(5) 0.4403(5) 0.064(2) Uani 1 1 d . . .
H8A H 0.4406 0.0218 0.4798 0.077 Uiso 1 1 d R . .
C9 C 0.3758(3) 0.0647(5) 0.3884(5) 0.064(2) Uani 1 1 d . . .
H9A H 0.3579 0.0220 0.3911 0.076 Uiso 1 1 d R . .
C10 C 0.3525(3) 0.1263(5) 0.3333(5) 0.061(2) Uani 1 1 d . . .
H10A H 0.3184 0.1269 0.2984 0.073 Uiso 1 1 d R . .
C11 C 0.3786(3) 0.1872(4) 0.3278(4) 0.0427(18) Uani 1 1 d . . .
C12 C 0.3276(2) 0.2453(5) 0.1968(5) 0.0435(19) Uani 1 1 d . . .
C13 C 0.2983(2) 0.3207(4) 0.1522(4) 0.0364(17) Uani 1 1 d . . .
C14 C 0.2739(2) 0.3261(5) 0.0741(4) 0.049(2) Uani 1 1 d . . .
H14A H 0.2775 0.2839 0.0467 0.059 Uiso 1 1 d R . .
C15 C 0.2444(3) 0.3941(5) 0.0343(4) 0.055(2) Uani 1 1 d . . .
H15A H 0.2264 0.3983 -0.0208 0.065 Uiso 1 1 d R . .
C16 C 0.2408(2) 0.4565(5) 0.0761(4) 0.0447(19) Uani 1 1 d . . .
H16A H 0.2203 0.5039 0.0509 0.054 Uiso 1 1 d R . .
C17 C 0.2684(2) 0.4472(5) 0.1561(4) 0.0440(19) Uani 1 1 d . . .
C18 C 0.2679(3) 0.5132(5) 0.2044(4) 0.0434(19) Uani 1 1 d . . .
C19 C 0.3098(2) 0.5602(4) 0.3378(4) 0.0384(18) Uani 1 1 d . . .
C20 C 0.2761(2) 0.5715(4) 0.3487(4) 0.0433(18) Uani 1 1 d . . .
H20A H 0.2468 0.5410 0.3175 0.052 Uiso 1 1 d R . .
C21 C 0.2847(3) 0.6278(5) 0.4040(4) 0.054(2) Uani 1 1 d . . .
H21A H 0.2608 0.6368 0.4114 0.064 Uiso 1 1 d R . .
C22 C 0.3276(3) 0.6709(5) 0.4500(4) 0.0487(19) Uani 1 1 d . . .
H22A H 0.3331 0.7090 0.4887 0.058 Uiso 1 1 d R . .
C23 C 0.3617(2) 0.6555(4) 0.4398(4) 0.0441(19) Uani 1 1 d . . .
H23A H 0.3917 0.6840 0.4712 0.053 Uiso 1 1 d R . .
C24 C 0.3526(2) 0.6025(4) 0.3832(4) 0.0378(18) Uani 1 1 d . . .
C25 C 0.4256(2) 0.5599(4) 0.4159(4) 0.0377(17) Uani 1 1 d . . .
H25A H 0.4318 0.5346 0.4612 0.045 Uiso 1 1 d R . .
C26 C 0.4623(2) 0.5597(4) 0.4017(3) 0.0344(17) Uani 1 1 d . . .
C27 C 0.4816(2) 0.6385(4) 0.4011(4) 0.0451(18) Uani 1 1 d . . .
C28 C 0.5168(2) 0.6180(4) 0.3934(4) 0.0412(17) Uani 1 1 d . . .
C29 C 0.5164(2) 0.5298(4) 0.3879(4) 0.0388(18) Uani 1 1 d . . .
C30 C 0.5454(2) 0.4812(4) 0.3769(3) 0.0389(18) Uani 1 1 d . . .
C31 C 0.6060(2) 0.3537(4) 0.3430(4) 0.049(2) Uani 1 1 d . . .
H31A H 0.6163 0.3025 0.3346 0.073 Uiso 1 1 d R . .
H31B H 0.5936 0.3901 0.2996 0.073 Uiso 1 1 d R . .
H31C H 0.6325 0.3800 0.3891 0.073 Uiso 1 1 d R . .
C32 C 0.5677(2) 0.1767(4) 0.3380(4) 0.0471(19) Uani 1 1 d . . .
H32A H 0.5731 0.1844 0.3001 0.057 Uiso 1 1 d R . .
H32B H 0.5423 0.1373 0.3177 0.057 Uiso 1 1 d R . .
C33 C 0.6108(3) 0.1381(5) 0.4097(4) 0.060(2) Uani 1 1 d . . .
H33A H 0.6360 0.1780 0.4307 0.071 Uiso 1 1 d R . .
H33B H 0.6201 0.0886 0.3972 0.071 Uiso 1 1 d R . .
C34 C 0.6052(3) 0.1165(5) 0.4711(5) 0.083(3) Uani 1 1 d . . .
H34A H 0.6342 0.0945 0.5163 0.124 Uiso 1 1 d R . .
H34B H 0.5965 0.1660 0.4847 0.124 Uiso 1 1 d R . .
H34C H 0.5804 0.0757 0.4509 0.124 Uiso 1 1 d R . .
C35 C 0.4684(3) 0.7234(4) 0.4123(4) 0.049(2) Uani 1 1 d . . .
H35A H 0.4954 0.7594 0.4336 0.059 Uiso 1 1 d R . .
H35B H 0.4617 0.7199 0.4489 0.059 Uiso 1 1 d R . .
C36 C 0.4277(3) 0.7638(5) 0.3400(5) 0.064(2) Uani 1 1 d D . .
H36A H 0.4004 0.7282 0.3162 0.077 Uiso 1 1 d R . .
H36B H 0.4347 0.7727 0.3043 0.077 Uiso 0.60 1 d PR . .
H36C H 0.4194 0.8147 0.3525 0.077 Uiso 0.40 1 d PR . .
C37 C 0.4170(5) 0.8488(8) 0.3618(9) 0.091(5) Uani 0.60 1 d PDU . .
H37A H 0.4129 0.8389 0.4009 0.137 Uiso 0.60 1 d PR . .
H37B H 0.4431 0.8865 0.3813 0.137 Uiso 0.60 1 d PR . .
H37C H 0.3885 0.8727 0.3171 0.137 Uiso 0.60 1 d PR . .
C37A C 0.4336(7) 0.7847(13) 0.2760(11) 0.085(7) Uani 0.40 1 d PDU . .
H37D H 0.4402 0.7336 0.2612 0.127 Uiso 0.40 1 d PR . .
H37E H 0.4050 0.8089 0.2316 0.127 Uiso 0.40 1 d PR . .
H37F H 0.4596 0.8227 0.2959 0.127 Uiso 0.40 1 d PR . .
C38 C 0.5467(3) 0.6841(4) 0.3913(5) 0.059(2) Uani 1 1 d . . .
H38A H 0.5394 0.7388 0.4017 0.088 Uiso 1 1 calc R . .
H38B H 0.5396 0.6845 0.3402 0.088 Uiso 1 1 calc R . .
H38C H 0.5805 0.6716 0.4308 0.088 Uiso 1 1 calc R . .
C39 C 0.5846(2) 0.5249(4) 0.3816(4) 0.0369(17) Uani 1 1 d . . .
C40 C 0.6280(2) 0.5384(4) 0.4508(4) 0.0445(18) Uani 1 1 d . . .
H40A H 0.6331 0.5198 0.4973 0.053 Uiso 1 1 d R . .
C41 C 0.6648(2) 0.5778(4) 0.4556(4) 0.0464(19) Uani 1 1 d . . .
H41A H 0.6949 0.5882 0.5046 0.056 Uiso 1 1 d R . .
C42 C 0.6575(3) 0.6039(4) 0.3890(5) 0.051(2) Uani 1 1 d . . .
C43 C 0.6148(3) 0.5887(5) 0.3180(5) 0.056(2) Uani 1 1 d . . .
H43A H 0.6102 0.6054 0.2715 0.067 Uiso 1 1 d R . .
C44 C 0.5785(3) 0.5499(5) 0.3149(4) 0.056(2) Uani 1 1 d . . .
H44A H 0.5487 0.5380 0.2658 0.067 Uiso 1 1 d R . .
C45 C 0.6965(3) 0.6524(5) 0.3946(5) 0.076(3) Uani 1 1 d . . .
H45A H 0.6891 0.7121 0.3886 0.114 Uiso 1 1 calc R . .
H45B H 0.6985 0.6341 0.3536 0.114 Uiso 1 1 calc R . .
H45C H 0.7270 0.6424 0.4451 0.114 Uiso 1 1 calc R . .

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
Pd1 0.0316(3) 0.0402(3) 0.0391(3) -0.0001(3) 0.0228(3) 0.0001(3)
Cl1 0.0383(10) 0.0488(11) 0.0456(11) -0.0031(10) 0.0287(9) -0.0013(9)
O1 0.055(3) 0.054(3) 0.064(4) -0.020(3) 0.041(3) -0.015(3)
O2 0.049(3) 0.070(4) 0.047(3) 0.007(3) 0.030(3) 0.017(3)
N1 0.034(3) 0.050(4) 0.041(4) -0.007(3) 0.026(3) 0.002(3)
N2 0.043(4) 0.035(3) 0.045(4) 0.005(3) 0.032(3) 0.004(3)
N3 0.039(4) 0.045(4) 0.043(4) -0.013(3) 0.025(3) -0.010(3)
N4 0.031(3) 0.050(4) 0.041(3) -0.010(4) 0.022(3) -0.006(3)
N5 0.034(3) 0.047(4) 0.038(4) 0.000(3) 0.019(3) 0.004(3)
N6 0.038(4) 0.049(4) 0.045(4) -0.004(3) 0.028(3) -0.002(3)
N7 0.029(3) 0.030(3) 0.037(3) -0.002(3) 0.021(3) 0.001(3)
C1 0.039(4) 0.045(5) 0.037(4) 0.000(4) 0.027(4) -0.007(4)
C2 0.033(4) 0.052(5) 0.028(4) -0.002(4) 0.018(4) -0.004(4)
C3 0.030(4) 0.042(5) 0.029(4) -0.004(3) 0.016(3) 0.000(4)
C4 0.031(4) 0.030(4) 0.044(5) -0.001(4) 0.018(4) -0.004(4)
C5 0.041(4) 0.042(5) 0.040(5) -0.007(4) 0.025(4) 0.001(4)
C6 0.045(5) 0.029(4) 0.057(5) -0.007(4) 0.036(4) -0.006(4)
C7 0.055(5) 0.039(4) 0.058(5) 0.007(4) 0.036(4) 0.007(4)
C8 0.087(7) 0.043(5) 0.071(6) 0.008(5) 0.052(6) -0.007(5)
C9 0.072(7) 0.052(6) 0.085(7) 0.000(5) 0.057(6) -0.015(5)
C10 0.062(5) 0.059(5) 0.081(6) -0.007(6) 0.054(5) -0.009(5)
C11 0.051(5) 0.035(4) 0.052(5) -0.001(4) 0.036(4) 0.000(4)
C12 0.040(5) 0.041(5) 0.068(6) -0.009(5) 0.042(5) -0.014(4)
C13 0.027(4) 0.045(5) 0.038(5) -0.009(4) 0.019(4) -0.004(4)
C14 0.028(4) 0.065(6) 0.041(5) -0.023(4) 0.014(4) -0.008(4)
C15 0.044(5) 0.080(6) 0.036(5) -0.011(5) 0.022(4) -0.015(5)
C16 0.036(4) 0.057(5) 0.040(5) -0.005(4) 0.022(4) -0.005(4)
C17 0.039(4) 0.054(5) 0.039(5) -0.008(4) 0.024(4) -0.007(4)
C18 0.037(5) 0.054(5) 0.046(5) 0.001(4) 0.028(4) 0.003(4)
C19 0.042(5) 0.047(5) 0.034(4) -0.005(4) 0.027(4) 0.008(4)
C20 0.041(5) 0.042(5) 0.040(5) 0.001(4) 0.021(4) 0.006(4)
C21 0.056(5) 0.064(5) 0.053(5) 0.012(5) 0.039(5) 0.021(5)
C22 0.052(5) 0.057(5) 0.033(4) -0.011(4) 0.023(4) 0.000(4)
C23 0.042(4) 0.045(5) 0.049(5) -0.005(4) 0.029(4) -0.002(4)
C24 0.044(5) 0.038(4) 0.043(5) 0.007(4) 0.033(4) 0.010(4)
C25 0.037(4) 0.036(4) 0.035(4) -0.007(4) 0.019(4) 0.000(4)
C26 0.027(4) 0.043(5) 0.028(4) -0.002(4) 0.014(3) -0.001(4)
C27 0.046(4) 0.043(5) 0.046(5) 0.000(4) 0.028(4) 0.001(4)
C28 0.032(4) 0.042(5) 0.034(4) 0.004(4) 0.012(3) 0.001(4)
C29 0.037(4) 0.035(4) 0.047(5) -0.004(4) 0.027(4) -0.001(4)
C30 0.029(4) 0.056(5) 0.026(4) 0.003(4) 0.013(4) -0.004(4)
C31 0.048(5) 0.059(5) 0.052(5) -0.009(4) 0.037(4) -0.005(4)
C32 0.043(5) 0.051(5) 0.049(5) -0.006(4) 0.029(4) -0.003(4)
C33 0.056(5) 0.054(5) 0.066(6) 0.002(5) 0.036(5) 0.010(5)
C34 0.103(7) 0.083(7) 0.083(7) 0.015(6) 0.068(6) 0.012(6)
C35 0.061(5) 0.035(4) 0.059(5) 0.004(4) 0.041(5) 0.013(4)
C36 0.093(7) 0.043(5) 0.085(7) 0.012(5) 0.069(6) 0.021(5)
C37 0.095(11) 0.077(10) 0.092(11) 0.015(8) 0.051(9) 0.037(8)
C37A 0.067(13) 0.063(13) 0.100(15) -0.012(11) 0.038(11) -0.008(10)
C38 0.051(5) 0.050(5) 0.080(6) -0.001(5) 0.042(5) -0.002(4)
C39 0.031(4) 0.048(5) 0.032(4) 0.007(4) 0.019(4) 0.001(4)
C40 0.044(5) 0.053(5) 0.037(5) 0.002(4) 0.025(4) 0.003(4)
C41 0.027(4) 0.060(5) 0.053(5) 0.002(4) 0.025(4) -0.005(4)
C42 0.056(5) 0.044(5) 0.072(6) 0.001(4) 0.050(5) -0.010(4)
C43 0.054(5) 0.062(5) 0.057(6) 0.008(4) 0.037(5) -0.012(4)
C44 0.051(5) 0.063(6) 0.036(5) -0.012(4) 0.017(4) -0.017(4)
C45 0.065(6) 0.066(6) 0.120(8) -0.006(5) 0.068(6) -0.011(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.951(5) . ?
Pd1 N7 2.042(5) . ?
Pd1 N2 2.073(5) . ?
Pd1 Cl1 2.3279(15) . ?
O1 C12 1.236(7) . ?
O2 C18 1.212(8) . ?
N1 C1 1.354(7) . ?
N1 C4 1.375(7) . ?
N2 C5 1.284(7) . ?
N2 C6 1.437(8) . ?
N3 C12 1.336(8) . ?
N3 C11 1.408(8) . ?
N3 H3N 0.9000 . ?
N4 C13 1.346(8) . ?
N4 C17 1.356(8) . ?
N5 C18 1.353(8) . ?
N5 C19 1.411(7) . ?
N5 H5N 0.9000 . ?
N6 C25 1.267(7) . ?
N6 C24 1.445(7) . ?
N7 C26 1.297(7) . ?
N7 C29 1.432(7) . ?
C1 C30 1.422(9) . ?
C1 C2 1.445(9) . ?
C2 C3 1.378(8) . ?
C2 C31 1.502(8) . ?
C3 C4 1.418(8) . ?
C3 C32 1.483(9) . ?
C4 C5 1.419(8) . ?
C5 H5A 0.9600 . ?
C6 C11 1.406(9) . ?
C6 C7 1.406(9) . ?
C7 C8 1.391(9) . ?
C7 H7A 0.9601 . ?
C8 C9 1.383(10) . ?
C8 H8A 0.9600 . ?
C9 C10 1.376(10) . ?
C9 H9A 0.9598 . ?
C10 C11 1.397(9) . ?
C10 H10A 0.9601 . ?
C12 C13 1.504(9) . ?
C13 C14 1.363(9) . ?
C14 C15 1.390(9) . ?
C14 H14A 0.9602 . ?
C15 C16 1.408(9) . ?
C15 H15A 0.9599 . ?
C16 C17 1.395(9) . ?
C16 H16A 0.9601 . ?
C17 C18 1.497(9) . ?
C19 C20 1.357(8) . ?
C19 C24 1.385(9) . ?
C20 C21 1.383(9) . ?
C20 H20A 0.9599 . ?
C21 C22 1.393(10) . ?
C21 H21A 0.9600 . ?
C22 C23 1.374(9) . ?
C22 H22A 0.9599 . ?
C23 C24 1.364(8) . ?
C23 H23A 0.9598 . ?
C25 C26 1.504(8) . ?
C25 H25A 0.9600 . ?
C26 C27 1.441(9) . ?
C27 C28 1.390(9) . ?
C27 C35 1.506(9) . ?
C28 C29 1.419(9) . ?
C28 C38 1.518(9) . ?
C29 C30 1.420(8) . ?
C30 C39 1.500(8) . ?
C31 H31A 0.9601 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9600 . ?
C32 C33 1.503(9) . ?
C32 H32A 0.9602 . ?
C32 H32B 0.9597 . ?
C33 C34 1.505(9) . ?
C33 H33A 0.9599 . ?
C33 H33B 0.9601 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9599 . ?
C35 C36 1.491(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9599 . ?
C36 C37 1.561(12) . ?
C36 C37A 1.564(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9603 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9600 . ?
C37A H37D 0.9599 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9601 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.366(8) . ?
C39 C44 1.390(9) . ?
C40 C41 1.395(8) . ?
C40 H40A 0.9598 . ?
C41 C42 1.371(9) . ?
C41 H41A 0.9601 . ?
C42 C43 1.378(10) . ?
C42 C45 1.524(9) . ?
C43 C44 1.390(9) . ?
C43 H43A 0.9601 . ?
C44 H44A 0.9600 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N1 Pd1 N7 87.4(2) . . ?
N1 Pd1 N2 80.0(2) . . ?
N7 Pd1 N2 167.3(2) . . ?
N1 Pd1 Cl1 172.46(17) . . ?
N7 Pd1 Cl1 100.03(14) . . ?
N2 Pd1 Cl1 92.60(15) . . ?
C1 N1 C4 108.5(5) . . ?
C1 N1 Pd1 136.3(5) . . ?
C4 N1 Pd1 115.3(4) . . ?
C5 N2 C6 114.6(5) . . ?
C5 N2 Pd1 112.6(4) . . ?
C6 N2 Pd1 132.5(4) . . ?
C12 N3 C11 126.7(6) . . ?
C12 N3 H3N 116.9 . . ?
C11 N3 H3N 116.4 . . ?
C13 N4 C17 117.9(6) . . ?
C18 N5 C19 124.4(6) . . ?
C18 N5 H5N 117.4 . . ?
C19 N5 H5N 118.2 . . ?
C25 N6 C24 117.9(6) . . ?
C26 N7 C29 104.6(5) . . ?
C26 N7 Pd1 128.3(4) . . ?
C29 N7 Pd1 126.9(4) . . ?
N1 C1 C30 120.1(6) . . ?
N1 C1 C2 108.1(6) . . ?
C30 C1 C2 131.9(6) . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 C31 122.9(6) . . ?
C1 C2 C31 129.5(6) . . ?
C2 C3 C4 106.4(6) . . ?
C2 C3 C32 128.5(6) . . ?
C4 C3 C32 125.1(6) . . ?
N1 C4 C5 114.2(6) . . ?
N1 C4 C3 109.5(6) . . ?
C5 C4 C3 136.3(6) . . ?
N2 C5 C4 118.0(6) . . ?
N2 C5 H5A 122.0 . . ?
C4 C5 H5A 120.0 . . ?
C11 C6 C7 120.2(6) . . ?
C11 C6 N2 120.4(6) . . ?
C7 C6 N2 119.3(6) . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 H7A 121.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 120.9(8) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 120.3 . . ?
C6 C11 C10 119.5(7) . . ?
C6 C11 N3 121.3(6) . . ?
C10 C11 N3 119.1(7) . . ?
O1 C12 N3 125.1(7) . . ?
O1 C12 C13 119.4(7) . . ?
N3 C12 C13 115.4(6) . . ?
N4 C13 C14 123.0(7) . . ?
N4 C13 C12 115.5(6) . . ?
C14 C13 C12 121.5(7) . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 118.9(7) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 121.9 . . ?
N4 C17 C16 123.0(6) . . ?
N4 C17 C18 116.8(6) . . ?
C16 C17 C18 120.2(7) . . ?
O2 C18 N5 124.4(7) . . ?
O2 C18 C17 121.5(7) . . ?
N5 C18 C17 114.1(7) . . ?
C20 C19 C24 120.4(6) . . ?
C20 C19 N5 121.4(7) . . ?
C24 C19 N5 118.2(6) . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 121.4 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22A 121.6 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C19 120.4(6) . . ?
C23 C24 N6 120.1(6) . . ?
C19 C24 N6 119.3(6) . . ?
N6 C25 C26 117.8(6) . . ?
N6 C25 H25A 120.9 . . ?
C26 C25 H25A 121.3 . . ?
N7 C26 C27 114.2(6) . . ?
N7 C26 C25 127.5(6) . . ?
C27 C26 C25 118.2(6) . . ?
C28 C27 C26 104.8(6) . . ?
C28 C27 C35 128.3(7) . . ?
C26 C27 C35 126.7(6) . . ?
C27 C28 C29 106.4(6) . . ?
C27 C28 C38 121.9(6) . . ?
C29 C28 C38 131.7(6) . . ?
C30 C29 N7 123.8(6) . . ?
C30 C29 C28 126.2(6) . . ?
N7 C29 C28 109.9(5) . . ?
C29 C30 C1 125.4(6) . . ?
C29 C30 C39 117.6(6) . . ?
C1 C30 C39 116.8(6) . . ?
C2 C31 H31A 109.9 . . ?
C2 C31 H31B 109.0 . . ?
H31A C31 H31B 109.5 . . ?
C2 C31 H31C 109.6 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 C33 116.0(6) . . ?
C3 C32 H32A 108.6 . . ?
C33 C32 H32A 109.8 . . ?
C3 C32 H32B 107.8 . . ?
C33 C32 H32B 106.5 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 114.8(6) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 106.5 . . ?
C34 C33 H33B 108.3 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 108.9 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C27 114.8(6) . . ?
C36 C35 H35A 106.9 . . ?
C27 C35 H35A 108.0 . . ?
C36 C35 H35B 109.4 . . ?
C27 C35 H35B 109.7 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 108.5(8) . . ?
C35 C36 C37A 117.8(10) . . ?
C37 C36 C37A 105.7(11) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 109.6 . . ?
C37A C36 H36A 106.2 . . ?
C35 C36 H36B 111.0 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.7 . . ?
C35 C36 H36C 109.8 . . ?
C37A C36 H36C 107.3 . . ?
H36A C36 H36C 106.3 . . ?
H36B C36 H36C 112.0 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.8 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37A H37D 107.8 . . ?
C36 C37A H37E 110.7 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.9 . . ?
H36B C37A H37F 106.1 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 117.7(6) . . ?
C40 C39 C30 121.5(6) . . ?
C44 C39 C30 120.7(6) . . ?
C39 C40 C41 121.9(6) . . ?
C39 C40 H40A 118.8 . . ?
C41 C40 H40A 119.3 . . ?
C42 C41 C40 119.2(7) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 121.1 . . ?
C41 C42 C43 120.5(6) . . ?
C41 C42 C45 119.2(7) . . ?
C43 C42 C45 120.2(7) . . ?
C42 C43 C44 119.0(7) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.8 . . ?
C43 C44 C39 121.5(7) . . ?
C43 C44 H44A 120.1 . . ?
C39 C44 H44A 118.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
N7 Pd1 N1 C1 0.6(6) . . . . ?
N2 Pd1 N1 C1 -179.1(7) . . . . ?
Cl1 Pd1 N1 C1 -169.5(9) . . . . ?
N7 Pd1 N1 C4 178.8(5) . . . . ?
N2 Pd1 N1 C4 -0.9(5) . . . . ?
Cl1 Pd1 N1 C4 8.6(16) . . . . ?
N1 Pd1 N2 C5 1.5(5) . . . . ?
N7 Pd1 N2 C5 0.2(12) . . . . ?
Cl1 Pd1 N2 C5 -177.2(4) . . . . ?
N1 Pd1 N2 C6 174.6(6) . . . . ?
N7 Pd1 N2 C6 173.3(8) . . . . ?
Cl1 Pd1 N2 C6 -4.1(6) . . . . ?
N1 Pd1 N7 C26 174.8(6) . . . . ?
N2 Pd1 N7 C26 176.2(8) . . . . ?
Cl1 Pd1 N7 C26 -6.5(6) . . . . ?
N1 Pd1 N7 C29 0.7(5) . . . . ?
N2 Pd1 N7 C29 2.0(13) . . . . ?
Cl1 Pd1 N7 C29 179.4(5) . . . . ?
C4 N1 C1 C30 -177.9(6) . . . . ?
Pd1 N1 C1 C30 0.4(10) . . . . ?
C4 N1 C1 C2 1.5(7) . . . . ?
Pd1 N1 C1 C2 179.7(5) . . . . ?
N1 C1 C2 C3 -1.9(7) . . . . ?
C30 C1 C2 C3 177.3(7) . . . . ?
N1 C1 C2 C31 179.6(6) . . . . ?
C30 C1 C2 C31 -1.1(12) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C31 C2 C3 C4 -179.8(6) . . . . ?
C1 C2 C3 C32 -178.0(6) . . . . ?
C31 C2 C3 C32 0.6(11) . . . . ?
C1 N1 C4 C5 178.9(6) . . . . ?
Pd1 N1 C4 C5 0.3(7) . . . . ?
C1 N1 C4 C3 -0.5(7) . . . . ?
Pd1 N1 C4 C3 -179.2(4) . . . . ?
C2 C3 C4 N1 -0.7(8) . . . . ?
C32 C3 C4 N1 178.9(6) . . . . ?
C2 C3 C4 C5 -180.0(7) . . . . ?
C32 C3 C4 C5 -0.3(13) . . . . ?
C6 N2 C5 C4 -176.3(6) . . . . ?
Pd1 N2 C5 C4 -1.8(8) . . . . ?
N1 C4 C5 N2 1.1(9) . . . . ?
C3 C4 C5 N2 -179.7(7) . . . . ?
C5 N2 C6 C11 -121.4(7) . . . . ?
Pd1 N2 C6 C11 65.6(8) . . . . ?
C5 N2 C6 C7 55.5(8) . . . . ?
Pd1 N2 C6 C7 -117.6(6) . . . . ?
C11 C6 C7 C8 0.3(10) . . . . ?
N2 C6 C7 C8 -176.6(6) . . . . ?
C6 C7 C8 C9 1.1(11) . . . . ?
C7 C8 C9 C10 -2.4(12) . . . . ?
C8 C9 C10 C11 2.2(12) . . . . ?
C7 C6 C11 C10 -0.5(10) . . . . ?
N2 C6 C11 C10 176.4(6) . . . . ?
C7 C6 C11 N3 175.6(6) . . . . ?
N2 C6 C11 N3 -7.5(10) . . . . ?
C9 C10 C11 C6 -0.8(10) . . . . ?
C9 C10 C11 N3 -177.0(7) . . . . ?
C12 N3 C11 C6 114.1(7) . . . . ?
C12 N3 C11 C10 -69.8(9) . . . . ?
C11 N3 C12 O1 -8.5(10) . . . . ?
C11 N3 C12 C13 169.0(6) . . . . ?
C17 N4 C13 C14 2.6(9) . . . . ?
C17 N4 C13 C12 -175.6(5) . . . . ?
O1 C12 C13 N4 168.0(5) . . . . ?
N3 C12 C13 N4 -9.6(8) . . . . ?
O1 C12 C13 C14 -10.3(9) . . . . ?
N3 C12 C13 C14 172.2(6) . . . . ?
N4 C13 C14 C15 -2.9(10) . . . . ?
C12 C13 C14 C15 175.2(6) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C13 N4 C17 C16 -0.2(9) . . . . ?
C13 N4 C17 C18 -179.3(5) . . . . ?
C15 C16 C17 N4 -1.8(10) . . . . ?
C15 C16 C17 C18 177.3(6) . . . . ?
C19 N5 C18 O2 -1.7(11) . . . . ?
C19 N5 C18 C17 178.7(6) . . . . ?
N4 C17 C18 O2 -168.4(6) . . . . ?
C16 C17 C18 O2 12.4(10) . . . . ?
N4 C17 C18 N5 11.2(8) . . . . ?
C16 C17 C18 N5 -167.9(6) . . . . ?
C18 N5 C19 C20 62.5(9) . . . . ?
C18 N5 C19 C24 -118.2(7) . . . . ?
C24 C19 C20 C21 2.0(10) . . . . ?
N5 C19 C20 C21 -178.7(6) . . . . ?
C19 C20 C21 C22 -2.0(11) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C21 C22 C23 C24 3.4(10) . . . . ?
C22 C23 C24 C19 -3.4(10) . . . . ?
C22 C23 C24 N6 171.8(6) . . . . ?
C20 C19 C24 C23 0.6(10) . . . . ?
N5 C19 C24 C23 -178.7(6) . . . . ?
C20 C19 C24 N6 -174.6(6) . . . . ?
N5 C19 C24 N6 6.1(9) . . . . ?
C25 N6 C24 C23 69.9(8) . . . . ?
C25 N6 C24 C19 -114.9(7) . . . . ?
C24 N6 C25 C26 -174.1(6) . . . . ?
C29 N7 C26 C27 -0.3(7) . . . . ?
Pd1 N7 C26 C27 -175.5(4) . . . . ?
C29 N7 C26 C25 -175.7(6) . . . . ?
Pd1 N7 C26 C25 9.2(10) . . . . ?
N6 C25 C26 N7 -120.3(7) . . . . ?
N6 C25 C26 C27 64.4(8) . . . . ?
N7 C26 C27 C28 -0.7(8) . . . . ?
C25 C26 C27 C28 175.2(6) . . . . ?
N7 C26 C27 C35 -176.8(6) . . . . ?
C25 C26 C27 C35 -0.9(10) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C35 C27 C28 C29 177.3(7) . . . . ?
C26 C27 C28 C38 -179.2(6) . . . . ?
C35 C27 C28 C38 -3.2(11) . . . . ?
C26 N7 C29 C30 -178.3(6) . . . . ?
Pd1 N7 C29 C30 -3.1(9) . . . . ?
C26 N7 C29 C28 1.2(7) . . . . ?
Pd1 N7 C29 C28 176.4(4) . . . . ?
C27 C28 C29 C30 177.9(6) . . . . ?
C38 C28 C29 C30 -1.6(12) . . . . ?
C27 C28 C29 N7 -1.6(7) . . . . ?
C38 C28 C29 N7 179.0(6) . . . . ?
N7 C29 C30 C1 4.4(10) . . . . ?
C28 C29 C30 C1 -175.0(7) . . . . ?
N7 C29 C30 C39 -172.1(6) . . . . ?
C28 C29 C30 C39 8.5(10) . . . . ?
N1 C1 C30 C29 -3.0(10) . . . . ?
C2 C1 C30 C29 177.8(7) . . . . ?
N1 C1 C30 C39 173.5(6) . . . . ?
C2 C1 C30 C39 -5.7(11) . . . . ?
C2 C3 C32 C33 84.2(9) . . . . ?
C4 C3 C32 C33 -95.3(8) . . . . ?
C3 C32 C33 C34 61.2(9) . . . . ?
C28 C27 C35 C36 96.4(9) . . . . ?
C26 C27 C35 C36 -88.4(9) . . . . ?
C27 C35 C36 C37 177.3(8) . . . . ?
C27 C35 C36 C37A -62.8(12) . . . . ?
C29 C30 C39 C40 84.5(8) . . . . ?
C1 C30 C39 C40 -92.3(8) . . . . ?
C29 C30 C39 C44 -98.2(8) . . . . ?
C1 C30 C39 C44 85.0(8) . . . . ?
C44 C39 C40 C41 1.7(10) . . . . ?
C30 C39 C40 C41 179.0(6) . . . . ?
C39 C40 C41 C42 0.0(11) . . . . ?
C40 C41 C42 C43 -2.4(11) . . . . ?
C40 C41 C42 C45 175.7(6) . . . . ?
C41 C42 C43 C44 3.0(11) . . . . ?
C45 C42 C43 C44 -175.1(7) . . . . ?
C42 C43 C44 C39 -1.2(12) . . . . ?
C40 C39 C44 C43 -1.1(11) . . . . ?
C30 C39 C44 C43 -178.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.093

# Attachment 'sppd-final.cif'

data_zh39
_database_code_depnum_ccdc_archive 'CCDC 615937'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.57 H46.24 Cl3.24 N7 O2 Pd'
_chemical_formula_weight         957.24

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'
O O 0.0106 0.0060 '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'

_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                   10.3506(4)
_cell_length_b                   15.7321(5)
_cell_length_c                   15.8708(6)
_cell_angle_alpha                60.823(2)
_cell_angle_beta                 87.392(2)
_cell_angle_gamma                86.802(2)
_cell_volume                     2252.43(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       lathes
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             983
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13785
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.2135
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7817
_reflns_number_gt                3930
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

;

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_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 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^)+(0.0419P)^2^+3.3176P] 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       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     603
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_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
Pd1 Pd 0.24790(6) 0.33794(4) 0.48669(4) 0.0348(2) Uani 1 1 d . . .
O1 O -0.1006(5) 0.0828(3) 0.4126(3) 0.0389(13) Uani 1 1 d . . .
O2 O 0.1950(4) 0.5097(3) 0.0788(3) 0.0368(13) Uani 1 1 d . . .
N1 N 0.1356(6) 0.2626(4) 0.5962(4) 0.0368(16) Uani 1 1 d . . .
N2 N 0.2547(6) 0.2055(4) 0.4832(4) 0.0327(15) Uani 1 1 d . . .
N3 N 0.1145(5) 0.0931(4) 0.4151(4) 0.0292(14) Uani 1 1 d . . .
H3N H 0.1123 0.0380 0.4724 0.035 Uiso 1 1 d R . .
N4 N 0.0790(5) 0.2896(4) 0.2660(4) 0.0273(14) Uani 1 1 d . . .
N5 N 0.2641(5) 0.4094(4) 0.2314(4) 0.0316(15) Uani 1 1 d . . .
H5N H 0.2364 0.3660 0.2909 0.038 Uiso 1 1 d R . .
N6 N 0.3584(5) 0.4468(4) 0.3744(4) 0.0314(15) Uani 1 1 d . . .
N7 N 0.2168(6) 0.4434(4) 0.5166(4) 0.0357(15) Uani 1 1 d . . .
C1 C 0.0627(7) 0.2814(6) 0.6576(6) 0.043(2) Uani 1 1 d . . .
C2 C -0.0014(8) 0.1957(7) 0.7240(6) 0.054(2) Uani 1 1 d . . .
C3 C 0.0355(8) 0.1221(6) 0.7022(6) 0.054(2) Uani 1 1 d . . .
C4 C 0.1214(8) 0.1663(6) 0.6201(6) 0.047(2) Uani 1 1 d . . .
C5 C 0.1885(7) 0.1394(6) 0.5579(5) 0.040(2) Uani 1 1 d . . .
H5 H 0.1877 0.0737 0.5691 0.048 Uiso 1 1 d R . .
C6 C 0.3090(7) 0.1786(5) 0.4165(5) 0.0342(19) Uani 1 1 d . . .
C7 C 0.4351(7) 0.2064(5) 0.3817(5) 0.0362(19) Uani 1 1 d . . .
H7 H 0.4823 0.2390 0.4075 0.043 Uiso 1 1 d R . .
C8 C 0.4925(8) 0.1864(6) 0.3133(6) 0.049(2) Uani 1 1 d . . .
H8 H 0.5773 0.2093 0.2883 0.059 Uiso 1 1 d R . .
C9 C 0.4264(8) 0.1347(5) 0.2789(6) 0.047(2) Uani 1 1 d . . .
H9 H 0.4675 0.1191 0.2325 0.057 Uiso 1 1 d R . .
C10 C 0.3026(7) 0.1066(5) 0.3132(5) 0.039(2) Uani 1 1 d . . .
H10 H 0.2564 0.0713 0.2899 0.047 Uiso 1 1 d R . .
C11 C 0.2421(6) 0.1276(5) 0.3804(5) 0.0253(16) Uani 1 1 d . . .
C12 C -0.0022(7) 0.1303(5) 0.3766(5) 0.0315(18) Uani 1 1 d . . .
C13 C -0.0151(7) 0.2276(5) 0.2870(5) 0.0322(18) Uani 1 1 d . . .
C14 C -0.1240(7) 0.2469(5) 0.2322(5) 0.0326(18) Uani 1 1 d . . .
H14 H -0.1876 0.1984 0.2504 0.039 Uiso 1 1 d R . .
C15 C -0.1365(7) 0.3367(5) 0.1511(5) 0.0330(18) Uani 1 1 d . . .
H15 H -0.2110 0.3531 0.1114 0.040 Uiso 1 1 d R . .
C16 C -0.0412(7) 0.4038(5) 0.1271(5) 0.0380(19) Uani 1 1 d . . .
H16 H -0.0485 0.4676 0.0718 0.046 Uiso 1 1 d R . .
C17 C 0.0655(6) 0.3769(5) 0.1857(5) 0.0245(16) Uani 1 1 d . . .
C18 C 0.1797(7) 0.4393(5) 0.1595(5) 0.0296(17) Uani 1 1 d . . .
C19 C 0.3930(7) 0.4403(5) 0.2229(5) 0.0311(18) Uani 1 1 d . . .
C20 C 0.4707(7) 0.4549(5) 0.1440(5) 0.0386(19) Uani 1 1 d . . .
H20 H 0.4370 0.4453 0.0940 0.046 Uiso 1 1 d R . .
C21 C 0.5957(7) 0.4832(5) 0.1365(6) 0.044(2) Uani 1 1 d . . .
H21 H 0.6481 0.4958 0.0804 0.053 Uiso 1 1 d R . .
C22 C 0.6462(7) 0.4932(5) 0.2105(6) 0.042(2) Uani 1 1 d . . .
H22 H 0.7347 0.5106 0.2059 0.051 Uiso 1 1 d R . .
C23 C 0.5685(7) 0.4789(5) 0.2892(5) 0.0369(19) Uani 1 1 d . . .
H23 H 0.6032 0.4868 0.3400 0.044 Uiso 1 1 d R . .
C24 C 0.4402(7) 0.4537(5) 0.2962(5) 0.0302(18) Uani 1 1 d . . .
C25 C 0.3502(7) 0.5261(6) 0.3831(5) 0.041(2) Uani 1 1 d . . .
H25 H 0.3974 0.5823 0.3394 0.049 Uiso 1 1 d R . .
C26 C 0.2736(8) 0.5298(6) 0.4565(6) 0.041(2) Uani 1 1 d . . .
C27 C 0.2307(8) 0.6001(5) 0.4830(5) 0.045(2) Uani 1 1 d . A .
C28 C 0.1458(8) 0.5547(6) 0.5613(6) 0.043(2) Uani 1 1 d . . .
C29 C 0.1389(7) 0.4570(6) 0.5806(6) 0.041(2) Uani 1 1 d . . .
C30 C 0.0603(7) 0.3771(5) 0.6588(5) 0.038(2) Uani 1 1 d . . .
H30 H -0.0282 0.4010 0.6516 0.046 Uiso 1 1 d R . .
C31 C -0.0962(9) 0.1877(7) 0.8032(7) 0.078(3) Uani 1 1 d . . .
H31A H -0.1281 0.1230 0.8379 0.117 Uiso 1 1 d R . .
H31B H -0.0529 0.2019 0.8469 0.117 Uiso 1 1 d R . .
H31C H -0.1673 0.2337 0.7749 0.117 Uiso 1 1 d R . .
C32 C -0.0007(10) 0.0168(7) 0.7527(7) 0.079(4) Uani 1 1 d . . .
H32A H -0.0075 -0.0038 0.7053 0.095 Uiso 1 1 d R . .
H32B H -0.0844 0.0122 0.7830 0.095 Uiso 1 1 d R . .
C33 C 0.0925(14) -0.0517(8) 0.8319(8) 0.118(5) Uani 1 1 d . . .
H33A H 0.1769 -0.0450 0.8021 0.142 Uiso 1 1 d R . .
H33B H 0.0686 -0.1180 0.8568 0.142 Uiso 1 1 d R . .
C34 C 0.0934(16) -0.0295(9) 0.9085(9) 0.164(7) Uani 1 1 d . . .
H34A H 0.1551 -0.0734 0.9546 0.246 Uiso 1 1 d R . .
H34B H 0.1188 0.0363 0.8840 0.246 Uiso 1 1 d R . .
H34C H 0.0095 -0.0373 0.9392 0.246 Uiso 1 1 d R . .
C35 C 0.2621(11) 0.7049(6) 0.4340(7) 0.081(3) Uani 1 1 d D . .
H35C H 0.2127 0.7389 0.3762 0.097 Uiso 0.38 1 d PR A .
H35D H 0.2385 0.7326 0.4750 0.097 Uiso 0.38 1 d PR . .
H35A H 0.1816 0.7422 0.4198 0.097 Uiso 0.62 1 d PR . .
H35B H 0.3053 0.7206 0.3736 0.097 Uiso 0.62 1 d PR . .
C36 C 0.3351(13) 0.7409(9) 0.4846(10) 0.053(4) Uani 0.62 1 d PDU A 1
H36A H 0.4223 0.7156 0.4869 0.064 Uiso 0.62 1 d PR A 1
H36B H 0.3021 0.7149 0.5496 0.064 Uiso 0.62 1 d PR A 1
C37 C 0.3323(16) 0.8538(9) 0.4361(11) 0.085(5) Uani 0.62 1 d PDU A 1
H37A H 0.3848 0.8728 0.4720 0.127 Uiso 0.62 1 d PR A 1
H37B H 0.3664 0.8795 0.3714 0.127 Uiso 0.62 1 d PR A 1
H37C H 0.2452 0.8788 0.4346 0.127 Uiso 0.62 1 d PR A 1
C36A C 0.3984(18) 0.7197(15) 0.402(2) 0.112(11) Uani 0.38 1 d PDU A 2
H36C H 0.4464 0.6801 0.4592 0.134 Uiso 0.38 1 d PR A 2
H36D H 0.4192 0.6957 0.3573 0.134 Uiso 0.38 1 d PR A 2
C37A C 0.445(2) 0.8233(16) 0.3626(18) 0.085(8) Uani 0.38 1 d PDU A 2
H37D H 0.5368 0.8251 0.3485 0.128 Uiso 0.38 1 d PR A 2
H37E H 0.3996 0.8633 0.3041 0.128 Uiso 0.38 1 d PR A 2
H37F H 0.4271 0.8475 0.4072 0.128 Uiso 0.38 1 d PR A 2
C38 C 0.0712(8) 0.6000(6) 0.6139(6) 0.054(2) Uani 1 1 d . . .
H38A H 0.1155 0.5837 0.6735 0.082 Uiso 1 1 calc R . .
H38B H -0.0162 0.5748 0.6298 0.082 Uiso 1 1 calc R . .
H38C H 0.0657 0.6709 0.5728 0.082 Uiso 1 1 calc R . .
C39 C 0.1021(7) 0.3520(5) 0.7612(5) 0.0368(19) Uani 1 1 d . . .
C40 C 0.2182(7) 0.3009(5) 0.7971(6) 0.042(2) Uani 1 1 d . . .
H40 H 0.2758 0.2878 0.7553 0.050 Uiso 1 1 d R . .
C41 C 0.2506(8) 0.2700(5) 0.8918(6) 0.046(2) Uani 1 1 d . . .
H41 H 0.3299 0.2334 0.9176 0.055 Uiso 1 1 d R . .
C42 C 0.1697(8) 0.2910(6) 0.9517(5) 0.042(2) Uani 1 1 d . . .
C43 C 0.0556(8) 0.3421(5) 0.9157(6) 0.043(2) Uani 1 1 d . . .
H43 H -0.0016 0.3570 0.9564 0.052 Uiso 1 1 d R . .
C44 C 0.0227(7) 0.3734(5) 0.8208(5) 0.0380(19) Uani 1 1 d . . .
H44 H -0.0576 0.4092 0.7965 0.046 Uiso 1 1 d R . .
C45 C 0.2070(8) 0.2548(6) 1.0568(5) 0.058(2) Uani 1 1 d . . .
H45A H 0.2462 0.3075 1.0616 0.087 Uiso 1 1 calc R . .
H45B H 0.2692 0.1994 1.0773 0.087 Uiso 1 1 calc R . .
H45C H 0.1294 0.2345 1.0985 0.087 Uiso 1 1 calc R . .
Cl1A Cl 0.4180(7) 0.7289(6) -0.0550(4) 0.0615(18) Uani 0.57 1 d PDU B 1
Cl2A Cl 0.3899(7) 0.7182(5) 0.1288(4) 0.0768(19) Uani 0.57 1 d PDU B 1
C1A C 0.3076(14) 0.7091(12) 0.0400(8) 0.060(5) Uani 0.57 1 d PDU B 1
H1AA H 0.2748 0.6450 0.0669 0.072 Uiso 0.57 1 d PR B 1
H1AB H 0.2363 0.7559 0.0168 0.072 Uiso 0.57 1 d PR B 1
Cl4A Cl 0.3861(9) 0.7736(5) 0.1065(6) 0.075(3) Uani 0.43 1 d PDU C 2
Cl3A Cl 0.3787(13) 0.7638(9) -0.0676(7) 0.113(5) Uani 0.43 1 d PDU C 2
C1AA C 0.377(3) 0.6944(11) 0.0590(10) 0.086(9) Uani 0.43 1 d PDU C 2
H1AC H 0.2955 0.6635 0.0792 0.103 Uiso 0.43 1 d PR C 2
H1AD H 0.4453 0.6449 0.0819 0.103 Uiso 0.43 1 d PR C 2
Cl1B Cl 0.3964(7) 1.0070(4) 0.1011(5) 0.168(3) Uani 0.62 1 d PDU . .
Cl2B Cl 0.5823(10) 0.8921(8) 0.2435(7) 0.268(5) Uani 0.62 1 d PDU . .
C1B C 0.5571(13) 0.9659(16) 0.1183(10) 0.159(9) Uani 0.62 1 d PDU A .
H1BA H 0.6130 1.0201 0.0899 0.191 Uiso 0.62 1 d PR . .
H1BB H 0.5748 0.9274 0.0869 0.191 Uiso 0.62 1 d 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
Pd1 0.0402(4) 0.0377(4) 0.0313(4) -0.0200(3) 0.0016(3) -0.0079(3)
O1 0.044(3) 0.029(3) 0.034(3) -0.006(3) -0.001(3) -0.016(3)
O2 0.041(3) 0.028(3) 0.029(3) -0.002(3) -0.006(2) -0.006(2)
N1 0.044(4) 0.045(4) 0.031(4) -0.026(3) 0.008(3) -0.017(3)
N2 0.049(4) 0.025(3) 0.030(4) -0.017(3) 0.004(3) -0.008(3)
N3 0.032(4) 0.025(3) 0.024(3) -0.006(3) 0.000(3) -0.007(3)
N4 0.033(4) 0.025(3) 0.023(3) -0.010(3) 0.002(3) -0.005(3)
N5 0.033(4) 0.040(4) 0.021(3) -0.013(3) 0.000(3) -0.007(3)
N6 0.040(4) 0.029(4) 0.026(4) -0.014(3) -0.003(3) -0.008(3)
N7 0.047(4) 0.035(4) 0.036(4) -0.026(3) -0.005(3) 0.000(3)
C1 0.039(5) 0.066(6) 0.045(5) -0.043(5) 0.007(4) -0.017(4)
C2 0.058(6) 0.075(7) 0.060(6) -0.057(6) 0.022(5) -0.032(5)
C3 0.058(6) 0.065(6) 0.047(5) -0.032(5) 0.021(5) -0.038(5)
C4 0.062(6) 0.049(6) 0.042(5) -0.031(5) 0.007(4) -0.024(5)
C5 0.060(6) 0.037(5) 0.028(5) -0.019(4) 0.002(4) -0.014(4)
C6 0.043(5) 0.026(4) 0.027(4) -0.008(4) 0.001(4) -0.001(4)
C7 0.043(5) 0.032(5) 0.035(5) -0.017(4) -0.004(4) -0.008(4)
C8 0.047(5) 0.048(5) 0.052(6) -0.023(5) 0.006(4) -0.007(4)
C9 0.058(6) 0.046(5) 0.044(5) -0.028(5) 0.015(4) -0.002(5)
C10 0.052(5) 0.038(5) 0.035(5) -0.022(4) 0.002(4) -0.008(4)
C11 0.027(4) 0.027(4) 0.021(4) -0.011(3) -0.004(3) -0.002(3)
C12 0.042(5) 0.024(4) 0.028(4) -0.012(4) 0.006(4) -0.008(4)
C13 0.042(5) 0.030(4) 0.027(4) -0.016(4) 0.000(4) 0.000(4)
C14 0.033(4) 0.023(4) 0.037(5) -0.010(4) -0.001(4) -0.006(3)
C15 0.026(4) 0.035(5) 0.038(5) -0.017(4) -0.008(4) 0.001(4)
C16 0.047(5) 0.035(5) 0.031(5) -0.015(4) 0.001(4) -0.003(4)
C17 0.033(4) 0.024(4) 0.018(4) -0.012(4) -0.003(3) 0.000(3)
C18 0.038(5) 0.024(4) 0.027(4) -0.013(4) 0.000(4) 0.001(4)
C19 0.032(4) 0.029(4) 0.027(4) -0.008(4) -0.005(4) -0.004(3)
C20 0.044(5) 0.039(5) 0.031(5) -0.016(4) -0.001(4) -0.008(4)
C21 0.044(5) 0.045(5) 0.034(5) -0.012(4) 0.004(4) -0.008(4)
C22 0.034(5) 0.035(5) 0.049(5) -0.013(4) -0.004(4) 0.003(4)
C23 0.046(5) 0.033(5) 0.030(5) -0.013(4) -0.007(4) 0.001(4)
C24 0.027(4) 0.027(4) 0.031(4) -0.009(4) -0.002(4) -0.003(3)
C25 0.055(6) 0.034(5) 0.026(5) -0.008(4) -0.008(4) -0.009(4)
C26 0.053(5) 0.036(5) 0.035(5) -0.017(4) -0.012(4) -0.001(4)
C27 0.082(6) 0.029(5) 0.030(5) -0.018(4) -0.010(4) 0.000(4)
C28 0.057(6) 0.041(5) 0.039(5) -0.025(5) -0.015(4) 0.013(4)
C29 0.045(5) 0.050(6) 0.039(5) -0.030(5) -0.020(4) 0.011(4)
C30 0.028(4) 0.052(5) 0.050(5) -0.036(5) -0.001(4) -0.003(4)
C31 0.085(7) 0.091(8) 0.080(7) -0.059(6) 0.051(6) -0.045(6)
C32 0.108(8) 0.087(8) 0.077(8) -0.065(7) 0.062(7) -0.075(7)
C33 0.221(16) 0.053(7) 0.067(9) -0.020(7) 0.035(9) -0.021(9)
C34 0.32(2) 0.109(11) 0.069(9) -0.047(9) 0.015(11) 0.005(12)
C35 0.128(10) 0.056(7) 0.062(7) -0.033(6) 0.028(6) -0.008(6)
C36 0.053(7) 0.044(7) 0.059(7) -0.022(6) -0.013(6) 0.001(6)
C37 0.098(9) 0.070(8) 0.083(9) -0.033(7) -0.016(7) -0.005(7)
C36A 0.119(14) 0.094(13) 0.126(14) -0.054(10) -0.023(9) 0.001(9)
C37A 0.087(12) 0.090(12) 0.080(11) -0.040(9) -0.010(9) -0.007(9)
C38 0.067(6) 0.052(6) 0.058(6) -0.038(5) -0.021(5) 0.020(5)
C39 0.036(5) 0.045(5) 0.044(5) -0.032(4) 0.003(4) -0.009(4)
C40 0.035(5) 0.053(5) 0.045(5) -0.031(5) 0.009(4) -0.007(4)
C41 0.046(5) 0.042(5) 0.048(6) -0.020(4) -0.007(4) 0.001(4)
C42 0.055(6) 0.042(5) 0.041(5) -0.028(4) 0.016(4) -0.016(4)
C43 0.048(5) 0.046(5) 0.044(5) -0.028(4) 0.005(4) -0.007(4)
C44 0.037(5) 0.049(5) 0.036(5) -0.027(4) 0.002(4) -0.001(4)
C45 0.063(6) 0.070(6) 0.047(6) -0.033(5) -0.003(5) -0.001(5)
Cl1A 0.062(3) 0.076(4) 0.048(3) -0.031(3) 0.013(2) -0.015(3)
Cl2A 0.076(4) 0.089(4) 0.053(3) -0.025(4) 0.004(3) 0.003(4)
C1A 0.053(8) 0.052(8) 0.060(8) -0.015(6) 0.005(7) -0.017(7)
Cl4A 0.068(4) 0.074(5) 0.091(6) -0.049(5) 0.021(4) -0.003(5)
Cl3A 0.135(9) 0.118(9) 0.088(6) -0.047(5) 0.013(5) -0.064(7)
C1AA 0.089(13) 0.077(12) 0.087(13) -0.034(9) -0.014(9) -0.010(9)
Cl1B 0.171(5) 0.108(4) 0.217(6) -0.069(4) -0.026(5) -0.029(4)
Cl2B 0.263(8) 0.289(9) 0.271(8) -0.158(7) 0.001(7) 0.047(7)
C1B 0.148(12) 0.146(12) 0.168(13) -0.063(9) -0.002(9) -0.016(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.934(6) . ?
Pd1 N7 1.943(6) . ?
Pd1 N2 2.109(6) . ?
Pd1 N6 2.116(5) . ?
O1 C12 1.240(8) . ?
O2 C18 1.229(7) . ?
N1 C1 1.339(9) . ?
N1 C4 1.386(9) . ?
N2 C5 1.327(8) . ?
N2 C6 1.403(9) . ?
N3 C12 1.348(8) . ?
N3 C11 1.437(8) . ?
N3 H3N 0.9001 . ?
N4 C13 1.330(8) . ?
N4 C17 1.349(8) . ?
N5 C18 1.344(8) . ?
N5 C19 1.423(8) . ?
N5 H5N 0.9001 . ?
N6 C25 1.317(9) . ?
N6 C24 1.433(8) . ?
N7 C29 1.358(9) . ?
N7 C26 1.370(9) . ?
C1 C2 1.421(10) . ?
C1 C30 1.514(10) . ?
C2 C3 1.391(11) . ?
C2 C31 1.520(10) . ?
C3 C4 1.432(10) . ?
C3 C32 1.508(11) . ?
C4 C5 1.396(10) . ?
C5 H5 0.9599 . ?
C6 C7 1.401(9) . ?
C6 C11 1.412(9) . ?
C7 C8 1.371(10) . ?
C7 H7 0.9600 . ?
C8 C9 1.399(10) . ?
C8 H8 0.9598 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9601 . ?
C10 C11 1.378(9) . ?
C10 H10 0.9599 . ?
C12 C13 1.502(9) . ?
C13 C14 1.383(9) . ?
C14 C15 1.375(9) . ?
C14 H14 0.9601 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9599 . ?
C16 C17 1.386(9) . ?
C16 H16 0.9601 . ?
C17 C18 1.490(9) . ?
C19 C20 1.384(9) . ?
C19 C24 1.394(9) . ?
C20 C21 1.373(9) . ?
C20 H20 0.9600 . ?
C21 C22 1.387(10) . ?
C21 H21 0.9600 . ?
C22 C23 1.383(9) . ?
C22 H22 0.9600 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9599 . ?
C25 C26 1.403(10) . ?
C25 H25 0.9599 . ?
C26 C27 1.407(10) . ?
C27 C28 1.390(10) . ?
C27 C35 1.489(11) . ?
C28 C29 1.420(10) . ?
C28 C38 1.504(10) . ?
C29 C30 1.511(10) . ?
C30 C39 1.552(10) . ?
C30 H30 0.9599 . ?
C31 H31A 0.9601 . ?
C31 H31B 0.9597 . ?
C31 H31C 0.9599 . ?
C32 C33 1.531(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C33 C34 1.421(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9599 . ?
C35 C36 1.443(13) . ?
C35 C36A 1.471(15) . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9598 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9599 . ?
C36 C37 1.553(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9599 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9599 . ?
C37 H37F 1.0849 . ?
C36A C37A 1.534(17) . ?
C36A H36C 0.9599 . ?
C36A H36D 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9601 . ?
C37A H37F 0.9601 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.375(9) . ?
C39 C40 1.387(10) . ?
C40 C41 1.386(10) . ?
C40 H40 0.9601 . ?
C41 C42 1.384(10) . ?
C41 H41 0.9601 . ?
C42 C43 1.370(10) . ?
C42 C45 1.537(10) . ?
C43 C44 1.390(10) . ?
C43 H43 0.9599 . ?
C44 H44 0.9600 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Cl1A C1A 1.761(9) . ?
Cl2A C1A 1.747(9) . ?
C1A H1AA 0.9601 . ?
C1A H1AB 0.9599 . ?
Cl4A C1AA 1.752(10) . ?
Cl3A C1AA 1.757(10) . ?
C1AA H1AC 0.9601 . ?
C1AA H1AD 0.9600 . ?
Cl1B C1B 1.735(10) . ?
Cl2B C1B 1.770(10) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9601 . ?

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 Pd1 N7 86.6(3) . . ?
N1 Pd1 N2 80.2(2) . . ?
N7 Pd1 N2 166.7(2) . . ?
N1 Pd1 N6 166.6(2) . . ?
N7 Pd1 N6 80.1(2) . . ?
N2 Pd1 N6 113.3(2) . . ?
C1 N1 C4 108.6(6) . . ?
C1 N1 Pd1 134.8(5) . . ?
C4 N1 Pd1 116.6(5) . . ?
C5 N2 C6 117.6(6) . . ?
C5 N2 Pd1 110.0(5) . . ?
C6 N2 Pd1 132.3(5) . . ?
C12 N3 C11 130.6(6) . . ?
C12 N3 H3N 114.8 . . ?
C11 N3 H3N 114.6 . . ?
C13 N4 C17 116.9(6) . . ?
C18 N5 C19 126.5(6) . . ?
C18 N5 H5N 117.0 . . ?
C19 N5 H5N 116.5 . . ?
C25 N6 C24 114.6(6) . . ?
C25 N6 Pd1 109.1(5) . . ?
C24 N6 Pd1 136.3(5) . . ?
C29 N7 C26 107.8(6) . . ?
C29 N7 Pd1 134.7(5) . . ?
C26 N7 Pd1 117.2(5) . . ?
N1 C1 C2 108.9(7) . . ?
N1 C1 C30 124.1(7) . . ?
C2 C1 C30 126.8(7) . . ?
C3 C2 C1 108.3(7) . . ?
C3 C2 C31 126.4(8) . . ?
C1 C2 C31 125.3(8) . . ?
C2 C3 C4 105.2(7) . . ?
C2 C3 C32 129.4(7) . . ?
C4 C3 C32 125.3(8) . . ?
N1 C4 C5 113.7(7) . . ?
N1 C4 C3 108.9(7) . . ?
C5 C4 C3 137.3(8) . . ?
N2 C5 C4 119.4(7) . . ?
N2 C5 H5 120.0 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 N2 118.2(7) . . ?
C7 C6 C11 118.2(7) . . ?
N2 C6 C11 123.6(6) . . ?
C8 C7 C6 121.5(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 120.0(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 122.1(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 119.4(6) . . ?
C10 C11 N3 118.8(6) . . ?
C6 C11 N3 121.8(6) . . ?
O1 C12 N3 120.3(6) . . ?
O1 C12 C13 118.7(7) . . ?
N3 C12 C13 120.9(6) . . ?
N4 C13 C14 124.5(6) . . ?
N4 C13 C12 117.6(6) . . ?
C14 C13 C12 117.9(6) . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.2(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 121.4 . . ?
N4 C17 C16 123.0(6) . . ?
N4 C17 C18 114.8(6) . . ?
C16 C17 C18 122.0(6) . . ?
O2 C18 N5 124.1(6) . . ?
O2 C18 C17 122.3(6) . . ?
N5 C18 C17 113.5(6) . . ?
C20 C19 C24 120.6(6) . . ?
C20 C19 N5 120.5(6) . . ?
C24 C19 N5 118.8(6) . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.2(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 118.1(7) . . ?
C23 C24 N6 120.4(6) . . ?
C19 C24 N6 121.5(6) . . ?
N6 C25 C26 120.9(7) . . ?
N6 C25 H25 120.4 . . ?
C26 C25 H25 118.8 . . ?
N7 C26 C25 112.8(7) . . ?
N7 C26 C27 109.4(7) . . ?
C25 C26 C27 137.6(8) . . ?
C28 C27 C26 106.9(7) . . ?
C28 C27 C35 125.6(8) . . ?
C26 C27 C35 127.4(8) . . ?
C27 C28 C29 106.6(7) . . ?
C27 C28 C38 127.3(7) . . ?
C29 C28 C38 126.0(8) . . ?
N7 C29 C28 109.3(7) . . ?
N7 C29 C30 123.1(7) . . ?
C28 C29 C30 127.7(7) . . ?
C29 C30 C1 116.4(6) . . ?
C29 C30 C39 112.0(6) . . ?
C1 C30 C39 106.1(6) . . ?
C29 C30 H30 107.2 . . ?
C1 C30 H30 107.1 . . ?
C39 C30 H30 107.6 . . ?
C2 C31 H31A 110.1 . . ?
C2 C31 H31B 109.1 . . ?
H31A C31 H31B 109.5 . . ?
C2 C31 H31C 109.2 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 C33 114.1(8) . . ?
C3 C32 H32A 108.7 . . ?
C33 C32 H32A 110.6 . . ?
C3 C32 H32B 108.3 . . ?
C33 C32 H32B 107.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 111.8(11) . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33A 107.1 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 110.9 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C27 119.2(9) . . ?
C36A C35 C27 111.9(11) . . ?
C27 C35 H35C 108.6 . . ?
C36A C35 H35D 112.2 . . ?
C27 C35 H35D 110.2 . . ?
H35C C35 H35D 108.3 . . ?
C36 C35 H35A 104.8 . . ?
C27 C35 H35A 107.4 . . ?
C36 C35 H35B 109.0 . . ?
C27 C35 H35B 108.3 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 113.5(10) . . ?
C35 C36 H36A 106.2 . . ?
C37 C36 H36A 110.5 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 110.3 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36A C37A 116.0(14) . . ?
C35 C36A H36D 111.4 . . ?
C37A C36A H36D 111.2 . . ?
H36C C36A H36D 107.7 . . ?
C36A C37A Cl2B 124.3(18) . . ?
C36A C37A H37D 110.4 . . ?
C36A C37A H37E 106.0 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 111.9 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 118.4(7) . . ?
C44 C39 C30 121.6(7) . . ?
C40 C39 C30 119.8(7) . . ?
C41 C40 C39 120.2(7) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 121.1(7) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 120.8 . . ?
C43 C42 C41 118.4(8) . . ?
C43 C42 C45 121.5(7) . . ?
C41 C42 C45 120.1(8) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 121.0(7) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.9 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl2A C1A Cl1A 108.2(7) . . ?
Cl2A C1A H1AA 109.2 . . ?
Cl1A C1A H1AA 109.5 . . ?
Cl2A C1A H1AB 110.8 . . ?
Cl1A C1A H1AB 110.4 . . ?
H1AA C1A H1AB 108.7 . . ?
Cl4A C1AA Cl3A 108.4(8) . . ?
Cl4A C1AA H1AC 107.8 . . ?
Cl3A C1AA H1AC 107.9 . . ?
Cl4A C1AA H1AD 111.8 . . ?
Cl3A C1AA H1AD 112.1 . . ?
H1AC C1AA H1AD 108.7 . . ?
Cl1B C1B Cl2B 108.7(9) . . ?
Cl1B C1B H1BA 110.2 . . ?
Cl2B C1B H1BA 111.8 . . ?
Cl1B C1B H1BB 108.9 . . ?
Cl2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 108.2 . . ?

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
N7 Pd1 N1 C1 4.9(7) . . . . ?
N2 Pd1 N1 C1 -175.7(7) . . . . ?
N6 Pd1 N1 C1 0.5(15) . . . . ?
N7 Pd1 N1 C4 -176.2(6) . . . . ?
N2 Pd1 N1 C4 3.2(5) . . . . ?
N6 Pd1 N1 C4 179.5(8) . . . . ?
N1 Pd1 N2 C5 -3.9(5) . . . . ?
N7 Pd1 N2 C5 -1.2(13) . . . . ?
N6 Pd1 N2 C5 177.1(4) . . . . ?
N1 Pd1 N2 C6 172.7(7) . . . . ?
N7 Pd1 N2 C6 175.4(9) . . . . ?
N6 Pd1 N2 C6 -6.4(7) . . . . ?
N1 Pd1 N6 C25 4.9(13) . . . . ?
N7 Pd1 N6 C25 0.5(5) . . . . ?
N2 Pd1 N6 C25 -179.1(4) . . . . ?
N1 Pd1 N6 C24 -177.5(9) . . . . ?
N7 Pd1 N6 C24 178.1(7) . . . . ?
N2 Pd1 N6 C24 -1.5(7) . . . . ?
N1 Pd1 N7 C29 -5.9(7) . . . . ?
N2 Pd1 N7 C29 -8.6(15) . . . . ?
N6 Pd1 N7 C29 173.1(7) . . . . ?
N1 Pd1 N7 C26 -178.2(5) . . . . ?
N2 Pd1 N7 C26 179.1(9) . . . . ?
N6 Pd1 N7 C26 0.8(5) . . . . ?
C4 N1 C1 C2 0.1(9) . . . . ?
Pd1 N1 C1 C2 179.1(5) . . . . ?
C4 N1 C1 C30 175.5(7) . . . . ?
Pd1 N1 C1 C30 -5.5(12) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
C30 C1 C2 C3 -174.6(7) . . . . ?
N1 C1 C2 C31 -178.0(8) . . . . ?
C30 C1 C2 C31 6.7(14) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C31 C2 C3 C4 177.6(8) . . . . ?
C1 C2 C3 C32 177.5(9) . . . . ?
C31 C2 C3 C32 -3.9(16) . . . . ?
C1 N1 C4 C5 177.2(7) . . . . ?
Pd1 N1 C4 C5 -2.0(9) . . . . ?
C1 N1 C4 C3 -0.8(9) . . . . ?
Pd1 N1 C4 C3 -180.0(5) . . . . ?
C2 C3 C4 N1 1.1(9) . . . . ?
C32 C3 C4 N1 -177.5(8) . . . . ?
C2 C3 C4 C5 -176.1(10) . . . . ?
C32 C3 C4 C5 5.3(17) . . . . ?
C6 N2 C5 C4 -173.1(7) . . . . ?
Pd1 N2 C5 C4 4.0(9) . . . . ?
N1 C4 C5 N2 -1.6(11) . . . . ?
C3 C4 C5 N2 175.5(9) . . . . ?
C5 N2 C6 C7 -137.4(7) . . . . ?
Pd1 N2 C6 C7 46.2(9) . . . . ?
C5 N2 C6 C11 44.5(10) . . . . ?
Pd1 N2 C6 C11 -131.9(6) . . . . ?
N2 C6 C7 C8 -177.2(7) . . . . ?
C11 C6 C7 C8 1.1(10) . . . . ?
C6 C7 C8 C9 -2.0(11) . . . . ?
C7 C8 C9 C10 1.5(12) . . . . ?
C8 C9 C10 C11 -0.2(11) . . . . ?
C9 C10 C11 C6 -0.7(11) . . . . ?
C9 C10 C11 N3 -178.0(6) . . . . ?
C7 C6 C11 C10 0.2(10) . . . . ?
N2 C6 C11 C10 178.4(6) . . . . ?
C7 C6 C11 N3 177.4(6) . . . . ?
N2 C6 C11 N3 -4.4(10) . . . . ?
C12 N3 C11 C10 -82.4(9) . . . . ?
C12 N3 C11 C6 100.4(8) . . . . ?
C11 N3 C12 O1 171.2(6) . . . . ?
C11 N3 C12 C13 -5.9(11) . . . . ?
C17 N4 C13 C14 0.3(10) . . . . ?
C17 N4 C13 C12 -179.5(6) . . . . ?
O1 C12 C13 N4 160.2(6) . . . . ?
N3 C12 C13 N4 -22.6(10) . . . . ?
O1 C12 C13 C14 -19.6(10) . . . . ?
N3 C12 C13 C14 157.6(6) . . . . ?
N4 C13 C14 C15 -0.9(11) . . . . ?
C12 C13 C14 C15 178.9(6) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C13 N4 C17 C16 1.0(10) . . . . ?
C13 N4 C17 C18 -173.6(6) . . . . ?
C15 C16 C17 N4 -1.6(10) . . . . ?
C15 C16 C17 C18 172.6(6) . . . . ?
C19 N5 C18 O2 -12.6(11) . . . . ?
C19 N5 C18 C17 165.8(6) . . . . ?
N4 C17 C18 O2 163.1(6) . . . . ?
C16 C17 C18 O2 -11.5(10) . . . . ?
N4 C17 C18 N5 -15.3(8) . . . . ?
C16 C17 C18 N5 170.0(6) . . . . ?
C18 N5 C19 C20 -39.3(10) . . . . ?
C18 N5 C19 C24 141.9(7) . . . . ?
C24 C19 C20 C21 -0.2(11) . . . . ?
N5 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C22 2.8(11) . . . . ?
C20 C21 C22 C23 -3.0(11) . . . . ?
C21 C22 C23 C24 0.6(11) . . . . ?
C22 C23 C24 C19 2.0(10) . . . . ?
C22 C23 C24 N6 -175.0(6) . . . . ?
C20 C19 C24 C23 -2.2(10) . . . . ?
N5 C19 C24 C23 176.7(6) . . . . ?
C20 C19 C24 N6 174.8(6) . . . . ?
N5 C19 C24 N6 -6.4(10) . . . . ?
C25 N6 C24 C23 55.7(9) . . . . ?
Pd1 N6 C24 C23 -121.7(7) . . . . ?
C25 N6 C24 C19 -121.1(7) . . . . ?
Pd1 N6 C24 C19 61.4(9) . . . . ?
C24 N6 C25 C26 -179.9(6) . . . . ?
Pd1 N6 C25 C26 -1.8(8) . . . . ?
C29 N7 C26 C25 -176.1(6) . . . . ?
Pd1 N7 C26 C25 -1.8(8) . . . . ?
C29 N7 C26 C27 -0.1(8) . . . . ?
Pd1 N7 C26 C27 174.2(5) . . . . ?
N6 C25 C26 N7 2.5(10) . . . . ?
N6 C25 C26 C27 -172.0(8) . . . . ?
N7 C26 C27 C28 0.1(9) . . . . ?
C25 C26 C27 C28 174.7(9) . . . . ?
N7 C26 C27 C35 -176.3(8) . . . . ?
C25 C26 C27 C35 -1.8(16) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C35 C27 C28 C29 176.4(8) . . . . ?
C26 C27 C28 C38 -178.1(7) . . . . ?
C35 C27 C28 C38 -1.6(14) . . . . ?
C26 N7 C29 C28 0.0(8) . . . . ?
Pd1 N7 C29 C28 -172.8(5) . . . . ?
C26 N7 C29 C30 -179.7(6) . . . . ?
Pd1 N7 C29 C30 7.5(11) . . . . ?
C27 C28 C29 N7 0.1(9) . . . . ?
C38 C28 C29 N7 178.1(7) . . . . ?
C27 C28 C29 C30 179.8(7) . . . . ?
C38 C28 C29 C30 -2.2(12) . . . . ?
N7 C29 C30 C1 -5.3(10) . . . . ?
C28 C29 C30 C1 175.1(7) . . . . ?
N7 C29 C30 C39 117.0(7) . . . . ?
C28 C29 C30 C39 -62.6(10) . . . . ?
N1 C1 C30 C29 4.4(11) . . . . ?
C2 C1 C30 C29 179.0(7) . . . . ?
N1 C1 C30 C39 -121.0(8) . . . . ?
C2 C1 C30 C39 53.6(10) . . . . ?
C2 C3 C32 C33 -90.9(12) . . . . ?
C4 C3 C32 C33 87.3(11) . . . . ?
C3 C32 C33 C34 63.7(13) . . . . ?
C28 C27 C35 C36 68.8(14) . . . . ?
C26 C27 C35 C36 -115.4(11) . . . . ?
C28 C27 C35 C36A 144.0(16) . . . . ?
C26 C27 C35 C36A -40.2(19) . . . . ?
C36A C35 C36 C37 90.8(15) . . . . ?
C27 C35 C36 C37 -166.0(11) . . . . ?
C36 C35 C36A C37A -58(2) . . . . ?
C27 C35 C36A C37A -172(2) . . . . ?
C35 C36A C37A Cl2B -143.4(18) . . . . ?
C29 C30 C39 C44 111.4(8) . . . . ?
C1 C30 C39 C44 -120.6(7) . . . . ?
C29 C30 C39 C40 -73.2(9) . . . . ?
C1 C30 C39 C40 54.8(8) . . . . ?
C44 C39 C40 C41 1.7(11) . . . . ?
C30 C39 C40 C41 -173.8(7) . . . . ?
C39 C40 C41 C42 -1.2(12) . . . . ?
C40 C41 C42 C43 0.8(11) . . . . ?
C40 C41 C42 C45 179.2(7) . . . . ?
C41 C42 C43 C44 -1.0(11) . . . . ?
C45 C42 C43 C44 -179.3(7) . . . . ?
C40 C39 C44 C43 -1.9(11) . . . . ?
C30 C39 C44 C43 173.6(7) . . . . ?
C42 C43 C44 C39 1.6(11) . . . . ?
C36A C37A Cl2B C1B 91(3) . . . . ?
C37A Cl2B C1B Cl1B 16(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.101