# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global
_publ_contact_author_email       BRJ@CHEM.UBC.CA
_publ_contact_author_name        'Prof Brian Robert James'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
B.R.James
N.D.Jones
S.J.L.Foo
B.O.Patrick

data_bj333/NDJ6/1
_database_code_CSD               200674
#------------------------------------------------------------------------------
_audit_creation_date             2000-12-04
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             
;
?
;
#------------------------------------------------------------------------------
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_structure_solution    
;
SIR97 (Altomare, et. al. 1998)
;
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   44.988(4)
_cell_length_b                   9.984(2)
_cell_length_c                   24.531(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.73(1)
_cell_angle_gamma                90
_cell_volume                     9269(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    198.2
_cell_measurement_reflns_used    5532
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      23.04
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c      '
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2+y,   +z'
'   -x,   +y,1/2-z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
'1/2-x,1/2-y,   -z'
'   +x,   -y,1/2+z'
1/2+x,1/2-y,1/2+z
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         1079.13
_chemical_formula_analytical     ?
_chemical_formula_sum            'C35 H44 Cl8 N4 P2 Pd2 '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             4320.00
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_special_details           
;
Data were collected in 0.50\% oscillations with 78.0 s exposures.
A sweep of data was done using \f oscillations from 0.0 to 190.0\%
at \c = -90\%
and a second sweep was performed using \w oscillations between
-17.0 and 23.0\% at \c = 90.0\%.
The crystal-to-detector distance was 38.33 mm.
The detector swing angle was -5.53\%.
The absorption correction is based on a three-dimensional analysis
of symmetry-equivalent data and is performed along with batch scaling
in a single step. The resulting transmission factors, therefore,
include contributions from absorption, crystal decay, and
detectable variations in beam intensity.
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      198.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_method       'area detector'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_reflns_number            29756
_reflns_number_total             6419
_reflns_number_gt                3341
_reflns_threshold_expression     I>3.00\s(I)
_diffrn_reflns_av_R_equivalents  0.10912
_diffrn_reflns_av_sigmaI/netI    0.180
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         23.04
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 280 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 352 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 32 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 16 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd 0 16 -1.177 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 64 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pd(1) 0.36711(3) 0.31833(9) 0.86120(5) 0.0193(3) 1.000 . Uani d ?
Pd(2) 0.34242(3) 0.11232(9) 0.79054(5) 0.0193(3) 1.000 . Uani d ?
Cl(1) 0.3395(1) 0.2935(3) 0.9207(2) 0.037(1) 1.000 . Uani d ?
Cl(2) 0.3700(1) -0.0319(3) 0.8814(2) 0.036(1) 1.000 . Uani d ?
Cl(3) 0.4325(1) 0.1527(5) 1.0891(2) 0.082(2) 1.000 . Uani d ?
Cl(4) 0.3689(1) 0.0133(6) 1.0558(2) 0.076(2) 1.000 . Uani d ?
Cl(5) 0.4249(1) -0.1241(5) 1.0545(3) 0.084(2) 1.000 . Uani d ?
Cl(6) 0.1931(1) -0.0673(4) 0.4581(2) 0.064(2) 1.000 . Uani d ?
Cl(7) 0.1213(1) -0.1357(5) 0.3662(2) 0.086(2) 1.000 . Uani d ?
Cl(8) 0.1385(2) 0.1055(5) 0.4436(2) 0.078(2) 1.000 . Uani d ?
P(1) 0.38928(9) 0.3373(3) 0.8027(2) 0.0223(9) 1.000 . Uani d ?
P(2) 0.31898(9) 0.2477(3) 0.7075(2) 0.0181(9) 1.000 . Uani d ?
N(1) 0.3939(3) 0.513(1) 0.9055(5) 0.021(3) 1.000 . Uani d ?
N(2) 0.4581(3) 0.249(1) 0.9138(5) 0.033(3) 1.000 . Uani d ?
N(3) 0.3291(3) -0.054(1) 0.7184(5) 0.029(3) 1.000 . Uani d ?
N(4) 0.2503(3) 0.1441(9) 0.6740(5) 0.024(3) 1.000 . Uani d ?
C(1) 0.4119(3) 0.568(1) 0.8766(6) 0.022(4) 1.000 . Uani d ?
C(2) 0.4275(4) 0.695(1) 0.8955(7) 0.034(4) 1.000 . Uani d ?
C(3) 0.4454(5) 0.746(2) 0.8682(8) 0.054(5) 1.000 . Uani d ?
C(4) 0.4470(4) 0.682(2) 0.8223(9) 0.063(6) 1.000 . Uani d ?
C(5) 0.4292(5) 0.553(2) 0.8011(7) 0.052(5) 1.000 . Uani d ?
C(6) 0.4118(3) 0.496(1) 0.8286(6) 0.025(4) 1.000 . Uani d ?
C(7) 0.3658(4) 0.607(1) 0.8942(9) 0.053(5) 1.000 . Uani d ?
C(8) 0.4190(4) 0.489(1) 0.9767(7) 0.035(4) 1.000 . Uani d ?
C(9) 0.4511(3) 0.188(1) 0.8540(7) 0.032(4) 1.000 . Uani d ?
C(10) 0.4746(4) 0.105(2) 0.8529(8) 0.051(5) 1.000 . Uani d ?
C(11) 0.4667(5) 0.050(2) 0.795(1) 0.069(7) 1.000 . Uani d ?
C(12) 0.4354(5) 0.078(2) 0.7389(9) 0.071(7) 1.000 . Uani d ?
C(13) 0.4118(4) 0.163(2) 0.7389(7) 0.046(5) 1.000 . Uani d ?
C(14) 0.4192(4) 0.220(1) 0.7968(6) 0.034(4) 1.000 . Uani d ?
C(15) 0.4568(5) 0.153(2) 0.9566(8) 0.056(6) 1.000 . Uani d ?
C(16) 0.4908(4) 0.327(2) 0.9479(8) 0.059(5) 1.000 . Uani d ?
C(17) 0.3530(3) 0.366(1) 0.7181(6) 0.027(4) 1.000 . Uani d ?
C(18) 0.3140(4) 0.000(1) 0.6526(6) 0.028(4) 1.000 . Uani d ?
C(19) 0.3038(4) -0.089(1) 0.6005(7) 0.036(4) 1.000 . Uani d ?
C(20) 0.2907(4) -0.040(2) 0.5393(7) 0.044(5) 1.000 . Uani d ?
C(21) 0.2865(4) 0.099(2) 0.5279(6) 0.036(4) 1.000 . Uani d ?
C(22) 0.2955(3) 0.187(1) 0.5770(6) 0.025(4) 1.000 . Uani d ?
C(23) 0.3088(3) 0.139(1) 0.6408(6) 0.018(4) 1.000 . Uani d ?
C(24) 0.3619(4) -0.129(1) 0.7395(7) 0.036(4) 1.000 . Uani d ?
C(25) 0.3034(4) -0.146(1) 0.7222(7) 0.045(5) 1.000 . Uani d ?
C(26) 0.2479(3) 0.283(1) 0.6594(6) 0.020(4) 1.000 . Uani d ?
C(27) 0.2167(3) 0.354(1) 0.6323(6) 0.029(4) 1.000 . Uani d ?
C(28) 0.2160(4) 0.490(1) 0.6199(6) 0.033(4) 1.000 . Uani d ?
C(29) 0.2448(4) 0.556(1) 0.6319(6) 0.029(4) 1.000 . Uani d ?
C(30) 0.2771(4) 0.486(1) 0.6589(6) 0.027(4) 1.000 . Uani d ?
C(31) 0.2790(3) 0.349(1) 0.6736(6) 0.021(4) 1.000 . Uani d ?
C(32) 0.2460(5) 0.118(1) 0.7273(8) 0.051(5) 1.000 . Uani d ?
C(33) 0.2257(4) 0.067(1) 0.6161(7) 0.042(5) 1.000 . Uani d ?
C(34) 0.4024(4) 0.030(2) 1.0403(7) 0.044(5) 1.000 . Uani d ?
C(35) 0.1509(4) -0.061(2) 0.4441(8) 0.050(5) 1.000 . Uani d ?
H(2) 0.4260 0.7466 0.9277 0.040 1.000 . Uiso c ?
H(3) 0.4573 0.8333 0.8833 0.064 1.000 . Uiso c ?
H(4) 0.4596 0.7195 0.8035 0.076 1.000 . Uiso c ?
H(5) 0.4295 0.5046 0.7666 0.063 1.000 . Uiso c ?
H(7B) 0.3525 0.5690 0.9116 0.064 1.000 . Uiso c ?
H(7C) 0.3499 0.6225 0.8476 0.064 1.000 . Uiso c ?
H(7A) 0.3765 0.6920 0.9160 0.064 1.000 . Uiso c ?
H(8A) 0.4366 0.4224 0.9834 0.042 1.000 . Uiso c ?
H(8B) 0.4058 0.4568 0.9955 0.042 1.000 . Uiso c ?
H(8C) 0.4309 0.5734 0.9978 0.042 1.000 . Uiso c ?
H(10) 0.4971 0.0842 0.8932 0.061 1.000 . Uiso c ?
H(11) 0.4838 -0.0098 0.7942 0.083 1.000 . Uiso c ?
H(12) 0.4299 0.0373 0.6981 0.085 1.000 . Uiso c ?
H(13) 0.3895 0.1830 0.6982 0.055 1.000 . Uiso c ?
H(15C) 0.4759 0.0874 0.9712 0.067 1.000 . Uiso c ?
H(15A) 0.4340 0.1062 0.9334 0.067 1.000 . Uiso c ?
H(15B) 0.4596 0.1992 0.9943 0.067 1.000 . Uiso c ?
H(16B) 0.4942 0.3635 0.9880 0.071 1.000 . Uiso c ?
H(16C) 0.4894 0.4010 0.9202 0.071 1.000 . Uiso c ?
H(16A) 0.5108 0.2692 0.9584 0.071 1.000 . Uiso c ?
H(17A) 0.3444 0.4583 0.7116 0.032 1.000 . Uiso c ?
H(17B) 0.3604 0.3457 0.6881 0.032 1.000 . Uiso c ?
H(19) 0.3061 -0.1855 0.6080 0.043 1.000 . Uiso c ?
H(20) 0.2843 -0.1015 0.5036 0.052 1.000 . Uiso c ?
H(21) 0.2769 0.1329 0.4840 0.043 1.000 . Uiso c ?
H(22) 0.2927 0.2831 0.5683 0.030 1.000 . Uiso c ?
H(24C) 0.3774 -0.0747 0.7316 0.043 1.000 . Uiso c ?
H(24A) 0.3561 -0.2129 0.7150 0.043 1.000 . Uiso c ?
H(24B) 0.3740 -0.1491 0.7859 0.043 1.000 . Uiso c ?
H(25B) 0.3133 -0.1723 0.7674 0.054 1.000 . Uiso c ?
H(25C) 0.2993 -0.2263 0.6960 0.054 1.000 . Uiso c ?
H(25A) 0.2810 -0.0990 0.7057 0.054 1.000 . Uiso c ?
H(27) 0.1950 0.3077 0.6217 0.035 1.000 . Uiso c ?
H(28) 0.1938 0.5392 0.6019 0.040 1.000 . Uiso c ?
H(29) 0.2435 0.6517 0.6220 0.035 1.000 . Uiso c ?
H(30) 0.2983 0.5329 0.6675 0.033 1.000 . Uiso c ?
H(32A) 0.2652 0.1611 0.7666 0.061 1.000 . Uiso c ?
H(32B) 0.2467 0.0211 0.7344 0.061 1.000 . Uiso c ?
H(32C) 0.2233 0.1539 0.7170 0.061 1.000 . Uiso c ?
H(33C) 0.2323 0.0757 0.5843 0.051 1.000 . Uiso c ?
H(33A) 0.2017 0.1023 0.5975 0.051 1.000 . Uiso c ?
H(33B) 0.2264 -0.0269 0.6277 0.051 1.000 . Uiso c ?
H(34) 0.3917 0.0548 0.9947 0.053 1.000 . Uiso c ?
H(35) 0.1503 -0.1115 0.4778 0.060 1.000 . Uiso c ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd(1) 0.0192(6) 0.0199(5) 0.0167(6) -0.0023(5) 0.0084(5) -0.0024(5)
Pd(2) 0.0216(6) 0.0190(5) 0.0126(5) -0.0012(4) 0.0062(5) 0.0000(4)
Cl(1) 0.055(3) 0.029(2) 0.045(2) -0.010(2) 0.040(2) -0.009(2)
Cl(2) 0.052(3) 0.028(2) 0.021(2) 0.005(2) 0.014(2) 0.006(2)
Cl(3) 0.083(4) 0.100(4) 0.062(3) -0.032(3) 0.038(3) -0.023(3)
Cl(4) 0.048(3) 0.120(4) 0.064(3) 0.002(3) 0.033(3) 0.014(3)
Cl(5) 0.074(4) 0.090(4) 0.072(4) 0.018(3) 0.028(3) -0.006(3)
Cl(6) 0.066(3) 0.066(3) 0.067(3) -0.003(2) 0.042(3) -0.020(2)
Cl(7) 0.082(4) 0.099(4) 0.058(3) -0.025(3) 0.026(3) -0.008(3)
Cl(8) 0.106(4) 0.077(3) 0.072(3) 0.030(3) 0.062(3) 0.012(3)
P(1) 0.017(2) 0.030(2) 0.017(2) -0.003(2) 0.008(2) 0.000(1)
P(2) 0.016(2) 0.022(2) 0.014(2) -0.002(1) 0.007(2) -0.002(1)
N(1) 0.012(6) 0.025(6) 0.026(7) 0.008(5) 0.010(5) 0.006(5)
N(2) 0.024(7) 0.037(7) 0.024(7) -0.008(6) 0.005(6) -0.007(6)
N(3) 0.041(8) 0.025(6) 0.016(6) 0.006(5) 0.012(6) 0.001(5)
N(4) 0.032(7) 0.024(6) 0.026(6) -0.004(5) 0.022(6) -0.001(5)
C(1) 0.005(7) 0.028(7) 0.017(7) 0.001(5) -0.004(6) 0.003(6)
C(2) 0.026(8) 0.035(8) 0.033(9) -0.005(7) 0.011(7) 0.003(7)
C(3) 0.07(1) 0.05(1) 0.03(1) -0.015(9) 0.01(1) -0.009(8)
C(4) 0.04(1) 0.07(1) 0.06(1) -0.035(9) 0.01(1) 0.02(1)
C(5) 0.06(1) 0.06(1) 0.021(9) -0.002(9) 0.010(9) 0.001(8)
C(6) 0.014(8) 0.035(8) 0.023(8) 0.001(6) 0.008(7) 0.017(6)
C(7) 0.05(1) 0.033(9) 0.08(1) 0.004(8) 0.03(1) -0.006(9)
C(8) 0.034(9) 0.035(8) 0.034(9) -0.007(7) 0.017(8) -0.006(7)
C(9) 0.021(8) 0.040(8) 0.034(9) 0.001(7) 0.015(7) 0.000(7)
C(10) 0.03(1) 0.06(1) 0.06(1) 0.015(9) 0.023(9) -0.007(9)
C(11) 0.05(1) 0.10(1) 0.08(2) 0.01(1) 0.05(1) -0.02(1)
C(12) 0.06(1) 0.12(2) 0.05(1) 0.00(1) 0.04(1) -0.04(1)
C(13) 0.034(9) 0.07(1) 0.027(9) 0.005(8) 0.016(8) -0.012(8)
C(14) 0.023(9) 0.05(1) 0.020(8) -0.008(7) 0.006(7) 0.000(7)
C(15) 0.07(1) 0.05(1) 0.04(1) 0.015(9) 0.03(1) 0.009(8)
C(16) 0.04(1) 0.07(1) 0.04(1) -0.011(9) 0.004(9) -0.018(9)
C(17) 0.019(7) 0.037(8) 0.020(7) -0.009(6) 0.007(6) 0.003(6)
C(18) 0.027(8) 0.037(8) 0.019(8) 0.004(6) 0.011(7) 0.002(6)
C(19) 0.05(1) 0.030(8) 0.033(9) -0.001(7) 0.025(8) -0.015(7)
C(20) 0.06(1) 0.05(1) 0.013(8) 0.008(9) 0.021(8) -0.008(7)
C(21) 0.038(9) 0.06(1) 0.014(8) 0.008(8) 0.017(7) -0.001(7)
C(22) 0.016(7) 0.036(8) 0.014(7) 0.004(6) 0.003(6) -0.002(6)
C(23) 0.012(7) 0.021(7) 0.017(7) 0.001(5) 0.006(6) 0.000(5)
C(24) 0.030(9) 0.045(9) 0.027(8) 0.017(7) 0.011(7) -0.003(7)
C(25) 0.06(1) 0.026(8) 0.031(9) -0.018(7) 0.009(8) -0.001(6)
C(26) 0.020(8) 0.030(8) 0.012(7) 0.007(6) 0.010(6) 0.000(6)
C(27) 0.020(8) 0.044(9) 0.022(8) 0.001(6) 0.010(7) -0.001(6)
C(28) 0.030(9) 0.039(9) 0.023(8) 0.024(7) 0.010(7) 0.003(7)
C(29) 0.04(1) 0.025(7) 0.024(8) 0.008(7) 0.019(8) 0.003(6)
C(30) 0.030(9) 0.030(8) 0.015(7) -0.008(6) 0.008(7) -0.007(6)
C(31) 0.032(8) 0.014(7) 0.012(7) 0.002(5) 0.009(6) -0.005(5)
C(32) 0.08(1) 0.038(9) 0.05(1) 0.010(9) 0.04(1) 0.011(8)
C(33) 0.022(9) 0.05(1) 0.05(1) -0.010(7) 0.011(8) -0.018(8)
C(34) 0.030(9) 0.06(1) 0.028(9) -0.004(8) 0.004(8) 0.000(8)
C(35) 0.06(1) 0.05(1) 0.04(1) 0.004(8) 0.028(9) 0.010(8)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         6419
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_all         0.1714
_refine_ls_wR_factor_ref         0.171
_refine_ls_goodness_of_fit_all   1.393
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_min         -1.36
_refine_diff_density_max         3.25
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd(1) Pd(2) 2.527(1) . . yes
Pd(1) Cl(1) 2.384(4) . . yes
Pd(1) P(1) 2.153(4) . . yes
Pd(1) N(1) 2.23(1) . . yes
Pd(2) Cl(2) 2.364(3) . . yes
Pd(2) P(2) 2.184(3) . . yes
Pd(2) N(3) 2.26(1) . . yes
Cl(3) C(34) 1.74(2) . . yes
Cl(4) C(34) 1.75(2) . . yes
Cl(5) C(34) 1.77(2) . . yes
Cl(6) C(35) 1.74(2) . . yes
Cl(7) C(35) 1.80(2) . . yes
Cl(8) C(35) 1.75(2) . . yes
P(1) C(6) 1.80(1) . . yes
P(1) C(14) 1.84(1) . . yes
P(1) C(17) 1.84(1) . . yes
P(2) C(17) 1.83(1) . . yes
P(2) C(23) 1.80(1) . . yes
P(2) C(31) 1.83(1) . . yes
N(1) C(1) 1.44(2) . . yes
N(1) C(7) 1.47(2) . . yes
N(1) C(8) 1.50(2) . . yes
N(2) C(9) 1.45(2) . . yes
N(2) C(15) 1.45(2) . . yes
N(2) C(16) 1.46(2) . . yes
N(3) C(18) 1.47(2) . . yes
N(3) C(24) 1.48(2) . . yes
N(3) C(25) 1.52(2) . . yes
N(4) C(26) 1.42(1) . . yes
N(4) C(32) 1.44(2) . . yes
N(4) C(33) 1.46(2) . . yes
C(1) C(2) 1.40(2) . . yes
C(1) C(6) 1.38(2) . . yes
C(2) C(3) 1.40(2) . . yes
C(2) H(2) 0.98 . . no
C(3) C(4) 1.33(2) . . yes
C(3) H(3) 0.98 . . no
C(4) C(5) 1.45(2) . . yes
C(4) H(4) 0.98 . . no
C(5) C(6) 1.40(2) . . yes
C(5) H(5) 0.98 . . no
C(7) H(7B) 0.98 . . no
C(7) H(7C) 0.98 . . no
C(7) H(7A) 0.98 . . no
C(8) H(8A) 0.98 . . no
C(8) H(8B) 0.98 . . no
C(8) H(8C) 0.98 . . no
C(9) C(10) 1.36(2) . . yes
C(9) C(14) 1.40(2) . . yes
C(10) C(11) 1.38(2) . . yes
C(10) H(10) 0.98 . . no
C(11) C(12) 1.37(3) . . yes
C(11) H(11) 0.98 . . no
C(12) C(13) 1.36(2) . . yes
C(12) H(12) 0.98 . . no
C(13) C(14) 1.40(2) . . yes
C(13) H(13) 0.98 . . no
C(15) H(15C) 0.98 . . no
C(15) H(15A) 0.98 . . no
C(15) H(15B) 0.98 . . no
C(16) H(16B) 0.98 . . no
C(16) H(16C) 0.98 . . no
C(16) H(16A) 0.98 . . no
C(17) H(17A) 0.98 . . no
C(17) H(17B) 0.98 . . no
C(18) C(19) 1.41(2) . . yes
C(18) C(23) 1.42(2) . . yes
C(19) C(20) 1.37(2) . . yes
C(19) H(19) 0.98 . . no
C(20) C(21) 1.40(2) . . yes
C(20) H(20) 0.98 . . no
C(21) C(22) 1.36(2) . . yes
C(21) H(21) 0.98 . . no
C(22) C(23) 1.42(2) . . yes
C(22) H(22) 0.98 . . no
C(24) H(24C) 0.98 . . no
C(24) H(24A) 0.98 . . no
C(24) H(24B) 0.98 . . no
C(25) H(25B) 0.98 . . no
C(25) H(25C) 0.98 . . no
C(25) H(25A) 0.98 . . no
C(26) C(27) 1.38(2) . . yes
C(26) C(31) 1.41(2) . . yes
C(27) C(28) 1.39(2) . . yes
C(27) H(27) 0.98 . . no
C(28) C(29) 1.33(2) . . yes
C(28) H(28) 0.98 . . no
C(29) C(30) 1.41(2) . . yes
C(29) H(29) 0.98 . . no
C(30) C(31) 1.40(2) . . yes
C(30) H(30) 0.98 . . no
C(32) H(32A) 0.98 . . no
C(32) H(32B) 0.98 . . no
C(32) H(32C) 0.98 . . no
C(33) H(33C) 0.98 . . no
C(33) H(33A) 0.98 . . no
C(33) H(33B) 0.98 . . no
C(34) H(34) 0.98 . . no
C(35) H(35) 0.98 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd(2) Pd(1) Cl(1) 98.86(9) . . . yes
Pd(2) Pd(1) P(1) 78.7(1) . . . yes
Pd(2) Pd(1) N(1) 164.4(3) . . . yes
Cl(1) Pd(1) P(1) 176.8(1) . . . yes
Cl(1) Pd(1) N(1) 96.6(3) . . . yes
P(1) Pd(1) N(1) 85.8(3) . . . yes
Pd(1) Pd(2) Cl(2) 92.12(9) . . . yes
Pd(1) Pd(2) P(2) 86.99(9) . . . yes
Pd(1) Pd(2) N(3) 165.5(3) . . . yes
Cl(2) Pd(2) P(2) 177.8(1) . . . yes
Cl(2) Pd(2) N(3) 94.1(3) . . . yes
P(2) Pd(2) N(3) 86.3(3) . . . yes
Pd(1) P(1) C(6) 102.5(5) . . . yes
Pd(1) P(1) C(14) 128.1(5) . . . yes
Pd(1) P(1) C(17) 108.4(4) . . . yes
C(6) P(1) C(14) 107.0(6) . . . yes
C(6) P(1) C(17) 104.3(6) . . . yes
C(14) P(1) C(17) 104.4(6) . . . yes
Pd(2) P(2) C(17) 108.7(4) . . . yes
Pd(2) P(2) C(23) 103.4(4) . . . yes
Pd(2) P(2) C(31) 129.0(4) . . . yes
C(17) P(2) C(23) 107.4(6) . . . yes
C(17) P(2) C(31) 104.3(6) . . . yes
C(23) P(2) C(31) 102.5(5) . . . yes
Pd(1) N(1) C(1) 113.1(8) . . . yes
Pd(1) N(1) C(7) 106.4(8) . . . yes
Pd(1) N(1) C(8) 107.5(7) . . . yes
C(1) N(1) C(7) 108(1) . . . yes
C(1) N(1) C(8) 111(1) . . . yes
C(7) N(1) C(8) 110(1) . . . yes
C(9) N(2) C(15) 112(1) . . . yes
C(9) N(2) C(16) 114(1) . . . yes
C(15) N(2) C(16) 111(1) . . . yes
Pd(2) N(3) C(18) 110.9(7) . . . yes
Pd(2) N(3) C(24) 107.8(8) . . . yes
Pd(2) N(3) C(25) 106.5(8) . . . yes
C(18) N(3) C(24) 111(1) . . . yes
C(18) N(3) C(25) 112(1) . . . yes
C(24) N(3) C(25) 109(1) . . . yes
C(26) N(4) C(32) 112(1) . . . yes
C(26) N(4) C(33) 111(1) . . . yes
C(32) N(4) C(33) 113(1) . . . yes
N(1) C(1) C(2) 120(1) . . . yes
N(1) C(1) C(6) 118(1) . . . yes
C(2) C(1) C(6) 121(1) . . . yes
C(1) C(2) C(3) 120(1) . . . yes
C(1) C(2) H(2) 120.2 . . . no
C(3) C(2) H(2) 120.2 . . . no
C(2) C(3) C(4) 122(2) . . . yes
C(2) C(3) H(3) 118.9 . . . no
C(4) C(3) H(3) 118.9 . . . no
C(3) C(4) C(5) 117(2) . . . yes
C(3) C(4) H(4) 121.2 . . . no
C(5) C(4) H(4) 121.3 . . . no
C(4) C(5) C(6) 122(2) . . . yes
C(4) C(5) H(5) 119.1 . . . no
C(6) C(5) H(5) 119.1 . . . no
P(1) C(6) C(1) 120(1) . . . yes
P(1) C(6) C(5) 123(1) . . . yes
C(1) C(6) C(5) 117(1) . . . yes
N(1) C(7) H(7B) 109.5 . . . no
N(1) C(7) H(7C) 109.5 . . . no
N(1) C(7) H(7A) 109.5 . . . no
H(7B) C(7) H(7C) 109.5 . . . no
H(7B) C(7) H(7A) 109.5 . . . no
H(7C) C(7) H(7A) 109.5 . . . no
N(1) C(8) H(8A) 109.5 . . . no
N(1) C(8) H(8B) 109.5 . . . no
N(1) C(8) H(8C) 109.5 . . . no
H(8A) C(8) H(8B) 109.5 . . . no
H(8A) C(8) H(8C) 109.5 . . . no
H(8B) C(8) H(8C) 109.5 . . . no
N(2) C(9) C(10) 122(1) . . . yes
N(2) C(9) C(14) 117(1) . . . yes
C(10) C(9) C(14) 121(1) . . . yes
C(9) C(10) C(11) 120(2) . . . yes
C(9) C(10) H(10) 120.1 . . . no
C(11) C(10) H(10) 120.2 . . . no
C(10) C(11) C(12) 120(2) . . . yes
C(10) C(11) H(11) 119.8 . . . no
C(12) C(11) H(11) 119.8 . . . no
C(11) C(12) C(13) 121(2) . . . yes
C(11) C(12) H(12) 119.7 . . . no
C(13) C(12) H(12) 119.7 . . . no
C(12) C(13) C(14) 120(1) . . . yes
C(12) C(13) H(13) 120.0 . . . no
C(14) C(13) H(13) 120.0 . . . no
P(1) C(14) C(9) 118(1) . . . yes
P(1) C(14) C(13) 124(1) . . . yes
C(9) C(14) C(13) 118(1) . . . yes
N(2) C(15) H(15C) 109.5 . . . no
N(2) C(15) H(15A) 109.5 . . . no
N(2) C(15) H(15B) 109.5 . . . no
H(15C) C(15) H(15A) 109.5 . . . no
H(15C) C(15) H(15B) 109.5 . . . no
H(15A) C(15) H(15B) 109.5 . . . no
N(2) C(16) H(16B) 109.5 . . . no
N(2) C(16) H(16C) 109.5 . . . no
N(2) C(16) H(16A) 109.5 . . . no
H(16B) C(16) H(16C) 109.5 . . . no
H(16B) C(16) H(16A) 109.5 . . . no
H(16C) C(16) H(16A) 109.5 . . . no
P(1) C(17) P(2) 102.9(6) . . . yes
P(1) C(17) H(17A) 111.1 . . . no
P(1) C(17) H(17B) 111.1 . . . no
P(2) C(17) H(17A) 111.1 . . . no
P(2) C(17) H(17B) 111.1 . . . no
H(17A) C(17) H(17B) 109.5 . . . no
N(3) C(18) C(19) 120(1) . . . yes
N(3) C(18) C(23) 121(1) . . . yes
C(19) C(18) C(23) 119(1) . . . yes
C(18) C(19) C(20) 120(1) . . . yes
C(18) C(19) H(19) 119.8 . . . no
C(20) C(19) H(19) 119.8 . . . no
C(19) C(20) C(21) 120(1) . . . yes
C(19) C(20) H(20) 120.0 . . . no
C(21) C(20) H(20) 120.0 . . . no
C(20) C(21) C(22) 121(1) . . . yes
C(20) C(21) H(21) 119.5 . . . no
C(22) C(21) H(21) 119.5 . . . no
C(21) C(22) C(23) 120(1) . . . yes
C(21) C(22) H(22) 119.8 . . . no
C(23) C(22) H(22) 119.8 . . . no
P(2) C(23) C(18) 118.3(9) . . . yes
P(2) C(23) C(22) 123.1(9) . . . yes
C(18) C(23) C(22) 119(1) . . . yes
N(3) C(24) H(24C) 109.5 . . . no
N(3) C(24) H(24A) 109.5 . . . no
N(3) C(24) H(24B) 109.5 . . . no
H(24C) C(24) H(24A) 109.5 . . . no
H(24C) C(24) H(24B) 109.5 . . . no
H(24A) C(24) H(24B) 109.5 . . . no
N(3) C(25) H(25B) 109.5 . . . no
N(3) C(25) H(25C) 109.5 . . . no
N(3) C(25) H(25A) 109.5 . . . no
H(25B) C(25) H(25C) 109.5 . . . no
H(25B) C(25) H(25A) 109.5 . . . no
H(25C) C(25) H(25A) 109.5 . . . no
N(4) C(26) C(27) 123(1) . . . yes
N(4) C(26) C(31) 118(1) . . . yes
C(27) C(26) C(31) 120(1) . . . yes
C(26) C(27) C(28) 120(1) . . . yes
C(26) C(27) H(27) 120.0 . . . no
C(28) C(27) H(27) 120.0 . . . no
C(27) C(28) C(29) 122(1) . . . yes
C(27) C(28) H(28) 119.0 . . . no
C(29) C(28) H(28) 119.0 . . . no
C(28) C(29) C(30) 119(1) . . . yes
C(28) C(29) H(29) 120.5 . . . no
C(30) C(29) H(29) 120.5 . . . no
C(29) C(30) C(31) 121(1) . . . yes
C(29) C(30) H(30) 119.6 . . . no
C(31) C(30) H(30) 119.6 . . . no
P(2) C(31) C(26) 116.9(8) . . . yes
P(2) C(31) C(30) 125(1) . . . yes
C(26) C(31) C(30) 118(1) . . . yes
N(4) C(32) H(32A) 109.5 . . . no
N(4) C(32) H(32B) 109.5 . . . no
N(4) C(32) H(32C) 109.5 . . . no
H(32A) C(32) H(32B) 109.5 . . . no
H(32A) C(32) H(32C) 109.5 . . . no
H(32B) C(32) H(32C) 109.5 . . . no
N(4) C(33) H(33C) 109.5 . . . no
N(4) C(33) H(33A) 109.5 . . . no
N(4) C(33) H(33B) 109.5 . . . no
H(33C) C(33) H(33A) 109.5 . . . no
H(33C) C(33) H(33B) 109.5 . . . no
H(33A) C(33) H(33B) 109.5 . . . no
Cl(3) C(34) Cl(4) 111.0(9) . . . yes
Cl(3) C(34) Cl(5) 109.1(8) . . . yes
Cl(3) C(34) H(34) 108.8 . . . no
Cl(4) C(34) Cl(5) 110.1(9) . . . yes
Cl(4) C(34) H(34) 108.8 . . . no
Cl(5) C(34) H(34) 108.9 . . . no
Cl(6) C(35) Cl(7) 107.3(9) . . . yes
Cl(6) C(35) Cl(8) 110.3(9) . . . yes
Cl(6) C(35) H(35) 109.8 . . . no
Cl(7) C(35) Cl(8) 109.6(9) . . . yes
Cl(7) C(35) H(35) 109.8 . . . no
Cl(8) C(35) H(35) 109.8 . . . no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) C(35) 3.43(2) . 6_556 no
Cl(2) C(34) 3.40(2) . . no
Cl(4) C(20) 3.33(2) . 4 no
Cl(4) C(21) 3.57(1) . 4 no
Cl(6) C(33) 3.58(2) . . no
Cl(7) C(5) 3.55(2) . 7_556 no
C(3) C(24) 3.58(2) . 1_565 no
C(28) C(32) 3.42(2) . 6_556 no
C(29) C(32) 3.31(2) . 6_556 no
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pd(1) Pd(2) P(2) C(17) . . . . 48.5(5) no
Pd(1) Pd(2) P(2) C(23) . . . . 162.4(4) no
Pd(1) Pd(2) P(2) C(31) . . . . -79.0(5) no
Pd(1) Pd(2) N(3) C(18) . . . . -59(2) no
Pd(1) Pd(2) N(3) C(24) . . . . 62(1) no
Pd(1) Pd(2) N(3) C(25) . . . . 179.2(8) no
Pd(1) P(1) C(6) C(1) . . . . 2(1) no
Pd(1) P(1) C(6) C(5) . . . . -177(1) no
Pd(1) P(1) C(14) C(9) . . . . -57(1) no
Pd(1) P(1) C(14) C(13) . . . . 123(1) no
Pd(1) P(1) C(17) P(2) . . . . -42.3(7) no
Pd(1) N(1) C(1) C(2) . . . . 175.0(9) no
Pd(1) N(1) C(1) C(6) . . . . -2(1) no
Pd(2) Pd(1) P(1) C(6) . . . . 175.9(4) no
Pd(2) Pd(1) P(1) C(14) . . . . -60.5(6) no
Pd(2) Pd(1) P(1) C(17) . . . . 66.0(4) no
Pd(2) Pd(1) N(1) C(1) . . . . -5(2) no
Pd(2) Pd(1) N(1) C(7) . . . . 114(1) no
Pd(2) Pd(1) N(1) C(8) . . . . -127.9(9) no
Pd(2) P(2) C(17) P(1) . . . . -11.2(7) no
Pd(2) P(2) C(23) C(18) . . . . 6(1) no
Pd(2) P(2) C(23) C(22) . . . . -174.8(9) no
Pd(2) P(2) C(31) C(26) . . . . -52(1) no
Pd(2) P(2) C(31) C(30) . . . . 131(1) no
Pd(2) N(3) C(18) C(19) . . . . -180(1) no
Pd(2) N(3) C(18) C(23) . . . . -1(2) no
Cl(1) Pd(1) Pd(2) Cl(2) . . . . -61.9(1) no
Cl(1) Pd(1) Pd(2) P(2) . . . . 120.1(1) no
Cl(1) Pd(1) Pd(2) N(3) . . . . -177(1) no
Cl(1) Pd(1) P(1) C(6) . . . . 134(2) no
Cl(1) Pd(1) P(1) C(14) . . . . -102(2) no
Cl(1) Pd(1) P(1) C(17) . . . . 24(3) no
Cl(1) Pd(1) N(1) C(1) . . . . -175.1(7) no
Cl(1) Pd(1) N(1) C(7) . . . . -56.5(9) no
Cl(1) Pd(1) N(1) C(8) . . . . 61.6(8) no
Cl(2) Pd(2) Pd(1) P(1) . . . . 120.2(1) no
Cl(2) Pd(2) Pd(1) N(1) . . . . 127.7(9) no
Cl(2) Pd(2) P(2) C(17) . . . . -18(3) no
Cl(2) Pd(2) P(2) C(23) . . . . 96(3) no
Cl(2) Pd(2) P(2) C(31) . . . . -145(3) no
Cl(2) Pd(2) N(3) C(18) . . . . -174.0(8) no
Cl(2) Pd(2) N(3) C(24) . . . . -52.8(8) no
Cl(2) Pd(2) N(3) C(25) . . . . 64.1(8) no
P(1) Pd(1) Pd(2) P(2) . . . . -57.8(1) no
P(1) Pd(1) Pd(2) N(3) . . . . 5(1) no
P(1) Pd(1) N(1) C(1) . . . . 2.6(7) no
P(1) Pd(1) N(1) C(7) . . . . 121.3(9) no
P(1) Pd(1) N(1) C(8) . . . . -120.6(8) no
P(1) C(6) C(1) N(1) . . . . 0(2) no
P(1) C(6) C(1) C(2) . . . . -176.8(9) no
P(1) C(6) C(5) C(4) . . . . 180(1) no
P(1) C(14) C(9) N(2) . . . . 0(2) no
P(1) C(14) C(9) C(10) . . . . -179(1) no
P(1) C(14) C(13) C(12) . . . . 179(1) no
P(1) C(17) P(2) C(23) . . . . -122.4(6) no
P(1) C(17) P(2) C(31) . . . . 129.3(6) no
P(2) Pd(2) Pd(1) N(1) . . . . -50.3(9) no
P(2) Pd(2) N(3) C(18) . . . . 3.9(8) no
P(2) Pd(2) N(3) C(24) . . . . 125.1(8) no
P(2) Pd(2) N(3) C(25) . . . . -118.0(8) no
P(2) C(17) P(1) C(6) . . . . -151.0(6) no
P(2) C(17) P(1) C(14) . . . . 96.9(7) no
P(2) C(23) C(18) N(3) . . . . -3(2) no
P(2) C(23) C(18) C(19) . . . . 175(1) no
P(2) C(23) C(22) C(21) . . . . -176(1) no
P(2) C(31) C(26) N(4) . . . . 1(1) no
P(2) C(31) C(26) C(27) . . . . -178(1) no
P(2) C(31) C(30) C(29) . . . . 179.1(9) no
N(1) Pd(1) Pd(2) N(3) . . . . 12(1) no
N(1) Pd(1) P(1) C(6) . . . . -2.1(5) no
N(1) Pd(1) P(1) C(14) . . . . 121.5(6) no
N(1) Pd(1) P(1) C(17) . . . . -112.0(5) no
N(1) C(1) C(2) C(3) . . . . 179(1) no
N(1) C(1) C(6) C(5) . . . . 180(1) no
N(2) C(9) C(10) C(11) . . . . -180(2) no
N(2) C(9) C(14) C(13) . . . . -180(1) no
N(3) Pd(2) P(2) C(17) . . . . -118.6(6) no
N(3) Pd(2) P(2) C(23) . . . . -4.7(5) no
N(3) Pd(2) P(2) C(31) . . . . 113.9(6) no
N(3) C(18) C(19) C(20) . . . . -178(1) no
N(3) C(18) C(23) C(22) . . . . 177(1) no
N(4) C(26) C(27) C(28) . . . . 179(1) no
N(4) C(26) C(31) C(30) . . . . 179(1) no
C(1) C(2) C(3) C(4) . . . . 3(2) no
C(1) C(6) P(1) C(14) . . . . -135(1) no
C(1) C(6) P(1) C(17) . . . . 115(1) no
C(1) C(6) C(5) C(4) . . . . 0(2) no
C(2) C(1) N(1) C(7) . . . . 57(1) no
C(2) C(1) N(1) C(8) . . . . -64(1) no
C(2) C(1) C(6) C(5) . . . . 2(2) no
C(2) C(3) C(4) C(5) . . . . 0(3) no
C(3) C(2) C(1) C(6) . . . . -4(2) no
C(3) C(4) C(5) C(6) . . . . -2(2) no
C(5) C(6) P(1) C(14) . . . . 46(1) no
C(5) C(6) P(1) C(17) . . . . -64(1) no
C(6) P(1) C(14) C(9) . . . . 65(1) no
C(6) P(1) C(14) C(13) . . . . -115(1) no
C(6) C(1) N(1) C(7) . . . . -120(1) no
C(6) C(1) N(1) C(8) . . . . 119(1) no
C(9) C(10) C(11) C(12) . . . . 0(3) no
C(9) C(14) P(1) C(17) . . . . 175(1) no
C(9) C(14) C(13) C(12) . . . . 0(2) no
C(10) C(9) N(2) C(15) . . . . -71(2) no
C(10) C(9) N(2) C(16) . . . . 56(2) no
C(10) C(9) C(14) C(13) . . . . 1(2) no
C(10) C(11) C(12) C(13) . . . . 1(3) no
C(11) C(10) C(9) C(14) . . . . -1(3) no
C(11) C(12) C(13) C(14) . . . . -1(3) no
C(13) C(14) P(1) C(17) . . . . -5(1) no
C(14) C(9) N(2) C(15) . . . . 110(2) no
C(14) C(9) N(2) C(16) . . . . -123(1) no
C(17) P(2) C(23) C(18) . . . . 121(1) no
C(17) P(2) C(23) C(22) . . . . -60(1) no
C(17) P(2) C(31) C(26) . . . . 179.3(9) no
C(17) P(2) C(31) C(30) . . . . 1(1) no
C(18) C(19) C(20) C(21) . . . . -2(2) no
C(18) C(23) P(2) C(31) . . . . -130(1) no
C(18) C(23) C(22) C(21) . . . . 3(2) no
C(19) C(18) N(3) C(24) . . . . 61(2) no
C(19) C(18) N(3) C(25) . . . . -61(2) no
C(19) C(18) C(23) C(22) . . . . -4(2) no
C(19) C(20) C(21) C(22) . . . . 1(2) no
C(20) C(19) C(18) C(23) . . . . 3(2) no
C(20) C(21) C(22) C(23) . . . . -1(2) no
C(22) C(23) P(2) C(31) . . . . 50(1) no
C(23) P(2) C(31) C(26) . . . . 67(1) no
C(23) P(2) C(31) C(30) . . . . -110(1) no
C(23) C(18) N(3) C(24) . . . . -121(1) no
C(23) C(18) N(3) C(25) . . . . 118(1) no
C(26) C(27) C(28) C(29) . . . . 2(2) no
C(26) C(31) C(30) C(29) . . . . 1(2) no
C(27) C(26) N(4) C(32) . . . . -70(2) no
C(27) C(26) N(4) C(33) . . . . 57(2) no
C(27) C(26) C(31) C(30) . . . . 0(2) no
C(27) C(28) C(29) C(30) . . . . -1(2) no
C(28) C(27) C(26) C(31) . . . . -1(2) no
C(28) C(29) C(30) C(31) . . . . -1(2) no
C(31) C(26) N(4) C(32) . . . . 111(1) no
C(31) C(26) N(4) C(33) . . . . -123(1) no
#------------------------------------------------------------------------------
#===END

data_shelxl/2c+Cl-
_database_code_CSD               200675

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cl3 N4 O P2 Pd2 S'
_chemical_formula_weight         968.96

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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/n

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

_cell_length_a                   9.3678(3)
_cell_length_b                   17.2299(5)
_cell_length_c                   24.7803(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.755(2)
_cell_angle_gamma                90.00
_cell_volume                     3997.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22821
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.88

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      173(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            36546
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.88
_reflns_number_total             8920
_reflns_number_gt                6866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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 w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8920
_refine_ls_number_parameters     477
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.008

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.90985(2) 0.207620(12) 0.110863(9) 0.01249(6) Uani 1 d . A 1
Pd2 Pd 0.88549(2) 0.097790(12) 0.251302(9) 0.01398(6) Uani 1 d . A 1
Cl1 Cl 1.13942(9) 0.20474(5) 0.07480(4) 0.0338(2) Uani 1 d . A 1
Cl2 Cl 0.88923(9) -0.04051(4) 0.24877(3) 0.02446(17) Uani 1 d . A 1
Cl3 Cl 1.14644(10) 0.54510(5) 0.08441(3) 0.02887(19) Uani 1 d . B 1
S1 S 0.93273(15) 0.09477(7) 0.16017(5) 0.0130(3) Uani 0.841(5) d PD A 1
P1 P 0.70082(8) 0.22067(4) 0.14727(3) 0.01191(15) Uani 1 d . A 1
P2 P 0.86934(8) 0.22511(4) 0.25510(3) 0.01373(16) Uani 1 d . A 1
O1 O 0.6653(3) 0.05087(14) 0.47889(11) 0.0337(6) Uani 1 d . C 1
N1 N 0.8378(3) 0.29865(13) 0.05659(10) 0.0156(5) Uani 1 d . A 1
N2 N 0.6225(3) 0.11718(14) 0.05809(11) 0.0216(6) Uani 1 d . A 1
N3 N 0.8286(3) 0.09990(13) 0.33485(10) 0.0209(6) Uani 1 d . A 1
N4 N 1.1509(3) 0.21297(15) 0.30759(11) 0.0234(6) Uani 1 d . A 1
C1 C 0.6107(3) 0.29187(15) 0.10563(11) 0.0137(6) Uani 1 d . A 1
C2 C 0.6884(3) 0.32317(15) 0.06386(12) 0.0153(6) Uani 1 d . A 1
C3 C 0.6228(3) 0.37755(17) 0.02924(13) 0.0225(7) Uani 1 d . A 1
H3 H 0.6744 0.3996 0.0006 0.027 Uiso 1 calc R A 1
C4 C 0.4840(3) 0.39897(16) 0.03675(14) 0.0235(7) Uani 1 d . A 1
H4 H 0.4399 0.4356 0.0129 0.028 Uiso 1 calc R A 1
C5 C 0.4065(3) 0.36826(17) 0.07853(14) 0.0241(7) Uani 1 d . A 1
H5 H 0.3104 0.3839 0.0833 0.029 Uiso 1 calc R A 1
C6 C 0.4702(3) 0.31470(16) 0.11330(13) 0.0199(7) Uani 1 d . A 1
H6 H 0.4183 0.2937 0.1422 0.024 Uiso 1 calc R A 1
C7 C 0.9332(3) 0.36808(17) 0.06187(13) 0.0238(7) Uani 1 d . A 1
H7A H 0.9102 0.4048 0.0327 0.036 Uiso 1 calc R A 1
H7B H 1.0330 0.3517 0.0597 0.036 Uiso 1 calc R A 1
H7C H 0.9188 0.3933 0.0968 0.036 Uiso 1 calc R A 1
C8 C 0.8517(4) 0.26638(19) 0.00070(12) 0.0257(7) Uani 1 d . A 1
H8A H 0.7851 0.2230 -0.0046 0.039 Uiso 1 calc R A 1
H8B H 0.9497 0.2480 -0.0038 0.039 Uiso 1 calc R A 1
H8C H 0.8296 0.3070 -0.0259 0.039 Uiso 1 calc R A 1
C9 C 0.5932(3) 0.13437(15) 0.15405(13) 0.0168(6) Uani 1 d . A 1
C10 C 0.5766(3) 0.08704(16) 0.10868(13) 0.0201(7) Uani 1 d . A 1
C11 C 0.5162(4) 0.01376(18) 0.11405(16) 0.0315(8) Uani 1 d . A 1
H11 H 0.5064 -0.0193 0.0835 0.038 Uiso 1 calc R A 1
C12 C 0.4703(4) -0.01123(19) 0.16369(17) 0.0369(9) Uani 1 d . A 1
H12 H 0.4297 -0.0615 0.1669 0.044 Uiso 1 calc R A 1
C13 C 0.4828(4) 0.03560(18) 0.20834(16) 0.0314(8) Uani 1 d . A 1
H13 H 0.4494 0.0185 0.2421 0.038 Uiso 1 calc R A 1
C14 C 0.5452(3) 0.10877(18) 0.20342(14) 0.0255(7) Uani 1 d . A 1
H14 H 0.5550 0.1414 0.2342 0.031 Uiso 1 calc R A 1
C15 C 0.5030(4) 0.14719(19) 0.02498(15) 0.0324(8) Uani 1 d . A 1
H15A H 0.4446 0.1038 0.0113 0.049 Uiso 1 calc R A 1
H15B H 0.5397 0.1766 -0.0055 0.049 Uiso 1 calc R A 1
H15C H 0.4444 0.1813 0.0469 0.049 Uiso 1 calc R A 1
C16 C 0.7081(4) 0.0616(2) 0.02767(16) 0.0363(9) Uani 1 d . A 1
H16A H 0.7834 0.0399 0.0515 0.054 Uiso 1 calc R A 1
H16B H 0.7515 0.0882 -0.0027 0.054 Uiso 1 calc R A 1
H16C H 0.6464 0.0196 0.0140 0.054 Uiso 1 calc R A 1
C17 C 0.7157(3) 0.26289(15) 0.21519(11) 0.0146(6) Uani 1 d . A 1
H17A H 0.6270 0.2518 0.2345 0.018 Uiso 1 calc R A 1
H17B H 0.7248 0.3199 0.2120 0.018 Uiso 1 calc R A 1
C18 C 0.8247(3) 0.24346(16) 0.32406(12) 0.0176(6) Uani 1 d . A 1
C19 C 0.8114(4) 0.17982(17) 0.35740(12) 0.0220(7) Uani 1 d . A 1
C20 C 0.7806(4) 0.18960(19) 0.41154(13) 0.0309(8) Uani 1 d . A 1
H20 H 0.7716 0.1459 0.4345 0.037 Uiso 1 calc R A 1
C21 C 0.7632(4) 0.2641(2) 0.43151(14) 0.0331(8) Uani 1 d . A 1
H21 H 0.7420 0.2713 0.4684 0.040 Uiso 1 calc R A 1
C22 C 0.7762(4) 0.32784(19) 0.39826(14) 0.0284(8) Uani 1 d . A 1
H22 H 0.7652 0.3787 0.4124 0.034 Uiso 1 calc R A 1
C23 C 0.8052(3) 0.31779(18) 0.34446(13) 0.0241(7) Uani 1 d . A 1
H23 H 0.8119 0.3616 0.3214 0.029 Uiso 1 calc R A 1
C24 C 0.6890(4) 0.05774(19) 0.33989(14) 0.0337(9) Uani 1 d . A 1
H24A H 0.6940 0.0076 0.3214 0.051 Uiso 1 calc R A 1
H24B H 0.6118 0.0889 0.3234 0.051 Uiso 1 calc R A 1
H24C H 0.6703 0.0493 0.3781 0.051 Uiso 1 calc R A 1
C25 C 0.9422(4) 0.0578(2) 0.36635(14) 0.0383(10) Uani 1 d . A 1
H25A H 0.9158 0.0545 0.4042 0.058 Uiso 1 calc R A 1
H25B H 1.0328 0.0858 0.3638 0.058 Uiso 1 calc R A 1
H25C H 0.9528 0.0054 0.3517 0.058 Uiso 1 calc R A 1
C26 C 1.0168(3) 0.28826(16) 0.24028(12) 0.0158(6) Uani 1 d . A 1
C27 C 1.1462(3) 0.27623(16) 0.26916(12) 0.0191(6) Uani 1 d . A 1
C28 C 1.2607(4) 0.32429(19) 0.26005(14) 0.0281(8) Uani 1 d . A 1
H28 H 1.3476 0.3171 0.2802 0.034 Uiso 1 calc R A 1
C29 C 1.2507(4) 0.38298(19) 0.22181(14) 0.0277(8) Uani 1 d . A 1
H29 H 1.3310 0.4151 0.2157 0.033 Uiso 1 calc R A 1
C30 C 1.1250(3) 0.39515(17) 0.19260(13) 0.0220(7) Uani 1 d . A 1
H30 H 1.1185 0.4352 0.1663 0.026 Uiso 1 calc R A 1
C31 C 1.0082(3) 0.34822(16) 0.20211(12) 0.0188(6) Uani 1 d . A 1
H31 H 0.9210 0.3568 0.1825 0.023 Uiso 1 calc R A 1
C32 C 1.2522(4) 0.1532(2) 0.29125(16) 0.0406(10) Uani 1 d . A 1
H32A H 1.2253 0.1345 0.2550 0.061 Uiso 1 calc R A 1
H32B H 1.2505 0.1099 0.3168 0.061 Uiso 1 calc R A 1
H32C H 1.3486 0.1753 0.2910 0.061 Uiso 1 calc R A 1
C33 C 1.1823(4) 0.2394(2) 0.36285(14) 0.0384(9) Uani 1 d . A 1
H33A H 1.2786 0.2616 0.3651 0.058 Uiso 1 calc R A 1
H33B H 1.1768 0.1953 0.3877 0.058 Uiso 1 calc R A 1
H33C H 1.1125 0.2789 0.3727 0.058 Uiso 1 calc R A 1
C34 C 1.1144(4) 0.0571(2) 0.15466(15) 0.0211(9) Uani 0.841(5) d PD A 1
H34A H 1.1836 0.1006 0.1546 0.025 Uiso 0.841(5) calc PR A 1
H34B H 1.1386 0.0231 0.1858 0.025 Uiso 0.841(5) calc PR A 1
C35 C 1.1216(4) 0.0110(2) 0.10182(18) 0.0316(11) Uani 0.841(5) d PD A 1
H35A H 1.0730 0.0412 0.0727 0.038 Uiso 0.841(5) calc PR A 1
H35B H 1.2230 0.0054 0.0924 0.038 Uiso 0.841(5) calc PR A 1
C36 C 1.0555(6) -0.0677(3) 0.1038(2) 0.0681(15) Uani 1 d D A 1
H36A H 1.1161 -0.1020 0.1261 0.102 Uiso 1 calc R A 1
H36B H 1.0463 -0.0888 0.0671 0.102 Uiso 1 calc R A 1
H36C H 0.9608 -0.0639 0.1193 0.102 Uiso 1 calc R A 1
H1A H 0.672(7) 0.022(4) 0.524(3) 0.16(3) Uiso 1 d . D 1
H1B H 0.578(6) 0.047(3) 0.463(2) 0.086(19) Uiso 1 d . E 1
S1B S 0.9974(11) 0.1171(4) 0.1730(3) 0.022(2) Uani 0.159(5) d PD A 2
C34B C 0.964(3) 0.0291(10) 0.1331(10) 0.049(7) Uiso 0.159(5) d PD A 2
H34C H 0.8860 -0.0026 0.1474 0.058 Uiso 0.159(5) calc PR A 2
H34D H 0.9449 0.0406 0.0945 0.058 Uiso 0.159(5) calc PR A 2
C35B C 1.111(3) -0.0089(15) 0.1430(13) 0.082(11) Uiso 0.159(5) d PD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.01315(11) 0.01495(10) 0.00954(11) 0.00301(8) 0.00322(8) 0.00030(8)
Pd2 0.02170(12) 0.01045(10) 0.00993(12) 0.00327(8) 0.00256(9) 0.00108(8)
Cl1 0.0180(4) 0.0489(5) 0.0353(5) 0.0189(4) 0.0130(4) 0.0046(4)
Cl2 0.0369(5) 0.0112(3) 0.0253(4) 0.0029(3) 0.0013(4) 0.0010(3)
Cl3 0.0399(5) 0.0278(4) 0.0186(4) 0.0026(3) -0.0037(4) -0.0078(4)
S1 0.0159(6) 0.0128(5) 0.0104(5) 0.0006(4) 0.0016(4) 0.0030(4)
P1 0.0128(4) 0.0121(3) 0.0110(4) 0.0013(3) 0.0025(3) 0.0003(3)
P2 0.0218(4) 0.0106(3) 0.0089(4) 0.0017(3) 0.0019(3) -0.0004(3)
O1 0.0328(15) 0.0361(14) 0.0325(16) 0.0037(11) 0.0052(12) -0.0080(12)
N1 0.0158(13) 0.0193(12) 0.0119(13) 0.0066(10) 0.0012(10) -0.0028(10)
N2 0.0219(14) 0.0221(13) 0.0208(15) -0.0060(11) -0.0018(11) -0.0001(11)
N3 0.0380(16) 0.0141(12) 0.0108(13) 0.0021(10) 0.0034(11) -0.0038(11)
N4 0.0312(16) 0.0253(14) 0.0134(14) 0.0017(11) -0.0032(12) 0.0070(12)
C1 0.0176(15) 0.0097(12) 0.0139(15) 0.0000(10) -0.0017(12) -0.0010(11)
C2 0.0179(15) 0.0143(13) 0.0134(15) 0.0007(11) -0.0032(12) -0.0026(11)
C3 0.0261(18) 0.0203(15) 0.0207(18) 0.0070(12) -0.0057(14) -0.0018(13)
C4 0.0261(17) 0.0132(14) 0.0303(19) 0.0066(13) -0.0107(14) 0.0009(12)
C5 0.0178(17) 0.0175(15) 0.037(2) 0.0004(13) -0.0057(15) 0.0043(12)
C6 0.0173(15) 0.0185(14) 0.0240(18) 0.0044(12) 0.0040(13) 0.0028(12)
C7 0.0217(17) 0.0257(16) 0.0239(18) 0.0122(13) -0.0031(14) -0.0095(13)
C8 0.0298(19) 0.0338(18) 0.0136(17) 0.0022(13) 0.0001(14) 0.0027(14)
C9 0.0138(15) 0.0127(13) 0.0239(17) 0.0067(11) 0.0014(13) 0.0001(11)
C10 0.0147(15) 0.0178(15) 0.0277(18) 0.0001(12) -0.0014(13) 0.0012(12)
C11 0.030(2) 0.0186(16) 0.046(2) -0.0050(15) -0.0006(17) -0.0059(14)
C12 0.030(2) 0.0150(16) 0.065(3) 0.0102(17) -0.0003(19) -0.0057(14)
C13 0.0241(18) 0.0253(17) 0.045(2) 0.0187(16) 0.0030(16) -0.0064(14)
C14 0.0255(18) 0.0226(16) 0.0285(19) 0.0059(13) 0.0036(15) -0.0058(13)
C15 0.034(2) 0.0306(18) 0.032(2) -0.0012(15) -0.0121(17) -0.0037(15)
C16 0.040(2) 0.0318(19) 0.038(2) -0.0154(16) 0.0084(18) -0.0010(16)
C17 0.0172(15) 0.0133(13) 0.0137(15) -0.0024(11) 0.0043(12) 0.0020(11)
C18 0.0221(16) 0.0177(14) 0.0133(16) -0.0011(11) 0.0020(13) -0.0020(12)
C19 0.0326(19) 0.0212(15) 0.0124(16) -0.0013(12) 0.0040(14) -0.0045(13)
C20 0.047(2) 0.0311(18) 0.0153(18) 0.0043(13) 0.0042(16) -0.0074(16)
C21 0.045(2) 0.042(2) 0.0131(18) -0.0076(14) 0.0080(16) -0.0090(17)
C22 0.037(2) 0.0266(17) 0.0219(19) -0.0090(14) 0.0042(15) -0.0027(15)
C23 0.0309(19) 0.0229(15) 0.0186(17) -0.0019(13) 0.0047(14) -0.0015(13)
C24 0.054(2) 0.0278(18) 0.0208(19) -0.0016(14) 0.0162(17) -0.0185(17)
C25 0.067(3) 0.0326(19) 0.0147(18) 0.0091(14) -0.0064(18) 0.0100(18)
C26 0.0219(16) 0.0138(13) 0.0118(15) -0.0007(11) 0.0027(12) 0.0009(11)
C27 0.0214(16) 0.0224(15) 0.0135(16) -0.0038(12) 0.0018(13) 0.0032(12)
C28 0.0191(17) 0.0399(19) 0.0251(19) -0.0036(15) -0.0013(14) -0.0031(14)
C29 0.0270(19) 0.0284(17) 0.028(2) -0.0049(14) 0.0070(15) -0.0104(14)
C30 0.0323(19) 0.0182(15) 0.0158(16) -0.0026(12) 0.0062(14) -0.0059(13)
C31 0.0263(17) 0.0147(14) 0.0152(16) 0.0020(11) -0.0022(13) -0.0041(12)
C32 0.048(3) 0.041(2) 0.032(2) 0.0025(17) -0.0002(19) 0.0194(18)
C33 0.053(3) 0.044(2) 0.0169(19) 0.0034(16) -0.0121(18) -0.0006(19)
C34 0.0165(19) 0.028(2) 0.019(2) 0.0023(15) -0.0005(15) 0.0086(15)
C35 0.022(2) 0.039(2) 0.034(3) -0.0140(19) 0.0064(19) 0.0091(18)
C36 0.085(4) 0.053(3) 0.067(4) -0.013(2) 0.017(3) -0.009(3)
S1B 0.035(5) 0.021(3) 0.012(3) 0.002(2) 0.010(3) 0.009(3)

_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 2.161(2) . ?
Pd1 P1 2.1925(8) . ?
Pd1 S1 2.3030(10) . ?
Pd1 Cl1 2.3545(8) . ?
Pd2 N3 2.154(3) . ?
Pd2 P2 2.2011(7) . ?
Pd2 S1 2.3150(10) . ?
Pd2 Cl2 2.3840(7) . ?
S1 C34 1.830(4) . ?
P1 C1 1.797(3) . ?
P1 C9 1.807(3) . ?
P1 C17 1.835(3) . ?
P2 C18 1.800(3) . ?
P2 C26 1.805(3) . ?
P2 C17 1.840(3) . ?
N1 C2 1.478(4) . ?
N1 C7 1.497(4) . ?
N1 C8 1.502(4) . ?
N2 C10 1.435(4) . ?
N2 C15 1.463(4) . ?
N2 C16 1.472(4) . ?
N3 C25 1.489(4) . ?
N3 C19 1.497(4) . ?
N3 C24 1.504(4) . ?
N4 C27 1.447(4) . ?
N4 C33 1.464(4) . ?
N4 C32 1.466(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.370(4) . ?
C4 C5 1.388(5) . ?
C5 C6 1.385(4) . ?
C9 C14 1.388(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.384(5) . ?
C12 C13 1.372(5) . ?
C13 C14 1.397(4) . ?
C18 C19 1.381(4) . ?
C18 C23 1.391(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.387(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.380(4) . ?
C26 C31 1.401(4) . ?
C26 C27 1.403(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.387(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.386(4) . ?
C34 C35 1.535(5) . ?
C35 C36 1.492(6) . ?
S1B C34B 1.831(6) . ?
C34B C35B 1.535(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
N1 Pd1 P1 85.16(7) . . ?
N1 Pd1 S1 164.86(8) . . ?
P1 Pd1 S1 86.45(3) . . ?
N1 Pd1 Cl1 92.91(7) . . ?
P1 Pd1 Cl1 174.86(3) . . ?
S1 Pd1 Cl1 96.45(4) . . ?
N3 Pd2 P2 85.57(7) . . ?
N3 Pd2 S1 176.67(8) . . ?
P2 Pd2 S1 94.57(4) . . ?
N3 Pd2 Cl2 92.66(7) . . ?
P2 Pd2 Cl2 176.73(3) . . ?
S1 Pd2 Cl2 87.05(4) . . ?
C34 S1 Pd1 109.34(13) . . ?
C34 S1 Pd2 106.66(13) . . ?
Pd1 S1 Pd2 118.76(5) . . ?
C1 P1 C9 111.20(13) . . ?
C1 P1 C17 106.10(13) . . ?
C9 P1 C17 105.53(14) . . ?
C1 P1 Pd1 104.08(10) . . ?
C9 P1 Pd1 117.50(10) . . ?
C17 P1 Pd1 111.99(10) . . ?
C18 P2 C26 106.80(14) . . ?
C18 P2 C17 104.33(14) . . ?
C26 P2 C17 105.57(13) . . ?
C18 P2 Pd2 103.53(10) . . ?
C26 P2 Pd2 122.54(10) . . ?
C17 P2 Pd2 112.53(9) . . ?
C2 N1 C7 109.0(2) . . ?
C2 N1 C8 109.1(2) . . ?
C7 N1 C8 107.9(2) . . ?
C2 N1 Pd1 114.24(17) . . ?
C7 N1 Pd1 110.57(17) . . ?
C8 N1 Pd1 105.71(17) . . ?
C10 N2 C15 111.9(3) . . ?
C10 N2 C16 113.2(3) . . ?
C15 N2 C16 111.3(3) . . ?
C25 N3 C19 109.6(3) . . ?
C25 N3 C24 109.3(3) . . ?
C19 N3 C24 108.1(2) . . ?
C25 N3 Pd2 107.5(2) . . ?
C19 N3 Pd2 114.01(18) . . ?
C24 N3 Pd2 108.24(19) . . ?
C27 N4 C33 112.5(3) . . ?
C27 N4 C32 110.7(3) . . ?
C33 N4 C32 111.3(3) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 P1 116.4(2) . . ?
C6 C1 P1 122.9(2) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 N1 119.9(2) . . ?
C3 C2 N1 121.1(3) . . ?
C4 C3 C2 119.9(3) . . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C1 119.6(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 P1 122.7(2) . . ?
C10 C9 P1 117.1(2) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 N2 123.1(3) . . ?
C9 C10 N2 117.6(2) . . ?
C12 C11 C10 120.4(3) . . ?
C13 C12 C11 120.9(3) . . ?
C12 C13 C14 119.1(3) . . ?
C9 C14 C13 120.8(3) . . ?
P1 C17 P2 112.89(14) . . ?
C19 C18 C23 119.9(3) . . ?
C19 C18 P2 117.2(2) . . ?
C23 C18 P2 122.9(2) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 N3 119.6(3) . . ?
C20 C19 N3 120.0(3) . . ?
C21 C20 C19 119.1(3) . . ?
C22 C21 C20 120.6(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C18 119.9(3) . . ?
C31 C26 C27 119.0(3) . . ?
C31 C26 P2 123.6(2) . . ?
C27 C26 P2 117.5(2) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 N4 123.5(3) . . ?
C26 C27 N4 117.1(3) . . ?
C27 C28 C29 120.8(3) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 119.2(3) . . ?
C30 C31 C26 121.0(3) . . ?
C35 C34 S1 108.2(3) . . ?
C36 C35 C34 114.5(4) . . ?
C35B C34B S1B 97.5(11) . . ?

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
N1 Pd1 S1 C34 131.9(3) . . . . ?
P1 Pd1 S1 C34 -171.66(14) . . . . ?
Cl1 Pd1 S1 C34 4.08(14) . . . . ?
N1 Pd1 S1 Pd2 -105.4(3) . . . . ?
P1 Pd1 S1 Pd2 -49.03(7) . . . . ?
Cl1 Pd1 S1 Pd2 126.71(7) . . . . ?
N3 Pd2 S1 C34 -153.2(12) . . . . ?
P2 Pd2 S1 C34 114.68(14) . . . . ?
Cl2 Pd2 S1 C34 -68.17(14) . . . . ?
N3 Pd2 S1 Pd1 82.9(12) . . . . ?
P2 Pd2 S1 Pd1 -9.27(7) . . . . ?
Cl2 Pd2 S1 Pd1 167.87(7) . . . . ?
N1 Pd1 P1 C1 3.37(11) . . . . ?
S1 Pd1 P1 C1 -164.02(10) . . . . ?
Cl1 Pd1 P1 C1 71.5(4) . . . . ?
N1 Pd1 P1 C9 126.80(13) . . . . ?
S1 Pd1 P1 C9 -40.59(12) . . . . ?
Cl1 Pd1 P1 C9 -165.1(3) . . . . ?
N1 Pd1 P1 C17 -110.81(12) . . . . ?
S1 Pd1 P1 C17 81.80(10) . . . . ?
Cl1 Pd1 P1 C17 -42.7(4) . . . . ?
N3 Pd2 P2 C18 1.21(13) . . . . ?
S1 Pd2 P2 C18 177.87(11) . . . . ?
Cl2 Pd2 P2 C18 58.4(5) . . . . ?
N3 Pd2 P2 C26 121.61(14) . . . . ?
S1 Pd2 P2 C26 -61.72(12) . . . . ?
Cl2 Pd2 P2 C26 179(13) . . . . ?
N3 Pd2 P2 C17 -110.84(13) . . . . ?
S1 Pd2 P2 C17 65.82(11) . . . . ?
Cl2 Pd2 P2 C17 -53.6(5) . . . . ?
P1 Pd1 N1 C2 -4.57(17) . . . . ?
S1 Pd1 N1 C2 52.0(4) . . . . ?
Cl1 Pd1 N1 C2 -179.80(18) . . . . ?
P1 Pd1 N1 C7 118.85(19) . . . . ?
S1 Pd1 N1 C7 175.4(2) . . . . ?
Cl1 Pd1 N1 C7 -56.38(19) . . . . ?
P1 Pd1 N1 C8 -124.58(18) . . . . ?
S1 Pd1 N1 C8 -68.0(3) . . . . ?
Cl1 Pd1 N1 C8 60.19(18) . . . . ?
P2 Pd2 N3 C25 -124.3(2) . . . . ?
S1 Pd2 N3 C25 143.3(11) . . . . ?
Cl2 Pd2 N3 C25 58.5(2) . . . . ?
P2 Pd2 N3 C19 -2.5(2) . . . . ?
S1 Pd2 N3 C19 -94.9(12) . . . . ?
Cl2 Pd2 N3 C19 -179.8(2) . . . . ?
P2 Pd2 N3 C24 117.7(2) . . . . ?
S1 Pd2 N3 C24 25.3(13) . . . . ?
Cl2 Pd2 N3 C24 -59.5(2) . . . . ?
C9 P1 C1 C2 -129.6(2) . . . . ?
C17 P1 C1 C2 116.1(2) . . . . ?
Pd1 P1 C1 C2 -2.2(2) . . . . ?
C9 P1 C1 C6 49.4(3) . . . . ?
C17 P1 C1 C6 -64.9(3) . . . . ?
Pd1 P1 C1 C6 176.8(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
P1 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 N1 179.6(3) . . . . ?
P1 C1 C2 N1 -1.4(3) . . . . ?
C7 N1 C2 C1 -119.7(3) . . . . ?
C8 N1 C2 C1 122.6(3) . . . . ?
Pd1 N1 C2 C1 4.5(3) . . . . ?
C7 N1 C2 C3 60.4(3) . . . . ?
C8 N1 C2 C3 -57.3(3) . . . . ?
Pd1 N1 C2 C3 -175.3(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
N1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
P1 C1 C6 C5 -178.1(2) . . . . ?
C1 P1 C9 C14 -118.0(3) . . . . ?
C17 P1 C9 C14 -3.4(3) . . . . ?
Pd1 P1 C9 C14 122.2(2) . . . . ?
C1 P1 C9 C10 71.2(3) . . . . ?
C17 P1 C9 C10 -174.2(2) . . . . ?
Pd1 P1 C9 C10 -48.5(3) . . . . ?
C14 C9 C10 C11 -2.0(4) . . . . ?
P1 C9 C10 C11 169.0(2) . . . . ?
C14 C9 C10 N2 177.5(3) . . . . ?
P1 C9 C10 N2 -11.4(4) . . . . ?
C15 N2 C10 C11 79.9(4) . . . . ?
C16 N2 C10 C11 -46.8(4) . . . . ?
C15 N2 C10 C9 -99.6(3) . . . . ?
C16 N2 C10 C9 133.7(3) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
N2 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
P1 C9 C14 C13 -169.4(2) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C1 P1 C17 P2 -152.93(15) . . . . ?
C9 P1 C17 P2 88.98(17) . . . . ?
Pd1 P1 C17 P2 -40.00(17) . . . . ?
C18 P2 C17 P1 -158.59(15) . . . . ?
C26 P2 C17 P1 89.04(17) . . . . ?
Pd2 P2 C17 P1 -47.03(17) . . . . ?
C26 P2 C18 C19 -130.4(3) . . . . ?
C17 P2 C18 C19 118.1(3) . . . . ?
Pd2 P2 C18 C19 0.2(3) . . . . ?
C26 P2 C18 C23 48.9(3) . . . . ?
C17 P2 C18 C23 -62.6(3) . . . . ?
Pd2 P2 C18 C23 179.5(3) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
P2 C18 C19 C20 178.4(3) . . . . ?
C23 C18 C19 N3 178.4(3) . . . . ?
P2 C18 C19 N3 -2.4(4) . . . . ?
C25 N3 C19 C18 124.0(3) . . . . ?
C24 N3 C19 C18 -116.9(3) . . . . ?
Pd2 N3 C19 C18 3.4(4) . . . . ?
C25 N3 C19 C20 -56.7(4) . . . . ?
C24 N3 C19 C20 62.3(4) . . . . ?
Pd2 N3 C19 C20 -177.3(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
N3 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C18 -1.5(5) . . . . ?
C19 C18 C23 C22 1.6(5) . . . . ?
P2 C18 C23 C22 -177.6(3) . . . . ?
C18 P2 C26 C31 -115.3(3) . . . . ?
C17 P2 C26 C31 -4.7(3) . . . . ?
Pd2 P2 C26 C31 125.8(2) . . . . ?
C18 P2 C26 C27 64.2(3) . . . . ?
C17 P2 C26 C27 174.9(2) . . . . ?
Pd2 P2 C26 C27 -54.6(3) . . . . ?
C31 C26 C27 C28 1.1(4) . . . . ?
P2 C26 C27 C28 -178.5(2) . . . . ?
C31 C26 C27 N4 -179.1(3) . . . . ?
P2 C26 C27 N4 1.3(4) . . . . ?
C33 N4 C27 C28 60.5(4) . . . . ?
C32 N4 C27 C28 -64.8(4) . . . . ?
C33 N4 C27 C26 -119.3(3) . . . . ?
C32 N4 C27 C26 115.5(3) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
N4 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 C26 -0.9(5) . . . . ?
C27 C26 C31 C30 0.2(4) . . . . ?
P2 C26 C31 C30 179.7(2) . . . . ?
Pd1 S1 C34 C35 -82.7(3) . . . . ?
Pd2 S1 C34 C35 147.7(2) . . . . ?
S1 C34 C35 C36 -76.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.905
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.102