# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rac-MMF-2
_database_code_depnum_ccdc_archive 'CCDC 989061'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C90.09 H108.55 Cl24.19 N12 O6.18 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 6.09(C H2 Cl2), 6.18(H2 O)'
_chemical_formula_weight         2954.44
_chemical_melting_point          ?
_chemical_absolute_configuration unk

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.4049(6)
_cell_length_b                   31.4049(6)
_cell_length_c                   31.4049(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30973.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    100571
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11758.08
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.711

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            149996
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located.
;

_reflns_number_total             11849
_reflns_number_gt                11338
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1548
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11849
_refine_ls_number_parameters     409
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1177P)²+3.7526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5604 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.50(5)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.288542(18) 0.515260(18) 0.466794(18) 0.04881(13) Uani 1.0 24 d . . .
Pd2 Pd 0.33598(3) 0.68411(2) 0.57710(2) 0.0670(2) Uani 1.0 24 d . . .
Cl1S Cl 0.2301(6) 0.4868(8) 0.6837(7) 0.136(7) Uiso 0.35(2) 24 d . . .
Cl1T Cl 0.2236(4) 0.5036(5) 0.6869(4) 0.117(4) Uiso 0.49(3) 24 d . . .
Cl1 Cl 0.25636(7) 0.45510(6) 0.43856(6) 0.0562(4) Uani 1.0 24 d . . .
Cl2 Cl 0.24852(7) 0.56133(7) 0.42624(7) 0.0631(5) Uani 1.0 24 d . . .
Cl2S Cl 0.3173(4) 0.4814(4) 0.7010(4) 0.104(5) Uiso 0.35(2) 24 d . . .
Cl2T Cl 0.3035(6) 0.4577(6) 0.6832(6) 0.175(8) Uiso 0.49(3) 24 d . . .
Cl3S Cl 0.4363(9) 0.4526(8) 0.7211(9) 0.274(12) Uiso 0.588(18) 24 d . . .
Cl3 Cl 0.39359(14) 0.7219(3) 0.55347(11) 0.139(3) Uani 1.0 24 d . . .
Cl4 Cl 0.30847(9) 0.67512(9) 0.50983(7) 0.0807(8) Uani 1.0 24 d . . .
Cl4S Cl 0.3979(3) 0.3805(3) 0.6771(3) 0.120(4) Uiso 0.588(18) 24 d . . .
Cl5S Cl 0.2444(11) 0.6680(13) 0.8303(12) 0.333(16) Uiso 0.6000 24 d . . .
Cl6S Cl 0.3123(9) 0.6471(9) 0.8801(9) 0.259(10) Uiso 0.6000 24 d . . .
O1W O 0.4430(6) 0.6622(5) 0.6472(5) 0.138(5) Uiso 1.0 24 d . . .
O2W O 0.3493(4) 0.8493(4) 0.6507(4) 0.083(8) Uiso 0.73(7) 8 d . . .
O3W O 0.3761(15) 0.3761(15) 0.3761(15) 0.28(3) Uiso 1.0 8 d . . .
O4W O 0.5386(10) 0.5549(9) 0.4873(9) 0.120(13) Uiso 0.48(6) 24 d . . .
N1 N 0.3253(2) 0.47859(19) 0.50592(19) 0.0501(13) Uani 1.0 24 d . . .
N2 N 0.3227(3) 0.5644(3) 0.4937(3) 0.0557(15) Uani 1.0 24 d . . .
N3 N 0.3582(4) 0.6897(3) 0.6380(3) 0.073(3) Uani 1.0 24 d . . .
N4 N 0.2864(3) 0.6502(3) 0.6036(3) 0.069(3) Uani 1.0 24 d . . .
C1S C 0.2807(7) 0.4897(15) 0.6605(8) 0.077(9) Uiso 0.35(2) 24 d . . .
C1T C 0.2708(8) 0.4949(10) 0.6606(9) 0.085(8) Uiso 0.49(3) 24 d . . .
C1 C 0.3438(3) 0.5053(3) 0.5383(2) 0.0507(15) Uani 1.0 24 d . . .
C2S C 0.4460(7) 0.4053(7) 0.6939(9) 0.098(7) Uiso 0.588(18) 24 d . . .
C2 C 0.3594(4) 0.4891(4) 0.5759(4) 0.070(3) Uani 1.0 24 d . . .
C3S C 0.265(4) 0.678(5) 0.882(3) 0.49(12) Uiso 0.6000 24 d . . .
C3 C 0.3785(4) 0.5172(6) 0.6030(4) 0.092(5) Uani 1.0 24 d . . .
C4 C 0.3825(4) 0.5597(4) 0.5945(4) 0.081(3) Uani 1.0 24 d . . .
C5 C 0.3669(3) 0.5751(3) 0.5590(3) 0.062(2) Uani 1.0 24 d . . .
C6 C 0.3453(3) 0.5483(3) 0.5296(3) 0.0545(17) Uani 1.0 24 d . . .
C7 C 0.3497(3) 0.5893(3) 0.4611(4) 0.062(2) Uani 1.0 24 d . . .
C8 C 0.3775(3) 0.5600(3) 0.4354(3) 0.0489(15) Uani 1.0 24 d . . .
C9 C 0.3614(3) 0.5444(3) 0.3979(3) 0.0505(16) Uani 1.0 24 d . . .
C10 C 0.4179(3) 0.5483(3) 0.4495(3) 0.0588(18) Uani 1.0 24 d . . .
C11 C 0.3850(3) 0.5160(3) 0.3713(3) 0.0528(16) Uani 1.0 24 d . . .
C12 C 0.4415(3) 0.5212(3) 0.4254(3) 0.0538(16) Uani 1.0 24 d . . .
C13 C 0.3857(3) 0.4269(3) 0.5052(3) 0.0522(16) Uani 1.0 24 d . . .
C14 C 0.3570(3) 0.4535(3) 0.4782(3) 0.0489(15) Uani 1.0 24 d . . .
C15 C 0.3349(4) 0.6561(3) 0.6641(3) 0.064(2) Uani 1.0 24 d . . .
C16 C 0.3523(5) 0.6413(4) 0.7019(3) 0.080(3) Uani 1.0 24 d . . .
C17 C 0.3266(4) 0.6117(3) 0.7267(4) 0.074(3) Uani 1.0 24 d . . .
C18 C 0.2874(6) 0.5966(4) 0.7111(4) 0.090(4) Uani 1.0 24 d . . .
C19 C 0.2762(7) 0.6109(4) 0.6686(4) 0.108(6) Uani 1.0 24 d . . .
C20 C 0.2977(5) 0.6389(4) 0.6471(3) 0.084(4) Uani 1.0 24 d . . .
C21 C 0.2430(4) 0.6695(3) 0.5990(3) 0.064(2) Uani 1.0 24 d . . .
C22 C 0.3864(3) 0.7420(3) 0.7860(3) 0.0574(18) Uani 1.0 24 d . . .
C23 C 0.4166(3) 0.7501(4) 0.7527(3) 0.065(2) Uani 1.0 24 d . . .
C24 C 0.3446(3) 0.7323(3) 0.7745(3) 0.063(2) Uani 1.0 24 d . . .
C25 C 0.4028(3) 0.7481(4) 0.7115(4) 0.068(3) Uani 1.0 24 d . . .
C26 C 0.3302(3) 0.7324(3) 0.7330(3) 0.0592(19) Uani 1.0 24 d . . .
C27 C 0.3614(3) 0.7386(3) 0.6999(3) 0.0563(18) Uani 1.0 24 d . . .
C28 C 0.3492(4) 0.7348(3) 0.6548(3) 0.072(3) Uani 1.0 24 d . . .
H1N H 0.3075 0.4591 0.5193 0.0601 Uiso 1.0 24 calc R . .
H1SA H 0.2838 0.4677 0.6382 0.0928 Uiso 0.35(2) 24 calc R . .
H1SB H 0.2851 0.5181 0.6474 0.0928 Uiso 0.35(2) 24 calc R . .
H1TA H 0.2644 0.4860 0.6311 0.1024 Uiso 0.49(3) 24 calc R . .
H1TB H 0.2865 0.5222 0.6590 0.1024 Uiso 0.49(3) 24 calc R . .
H2 H 0.3569 0.4597 0.5828 0.0836 Uiso 1.0 24 calc R . .
H2Sa H 0.4618 0.3855 0.7128 0.1173 Uiso 0.588(18) 24 calc R . .
H2Sb H 0.4640 0.4112 0.6688 0.1173 Uiso 0.588(18) 24 calc R . .
H3 H 0.3897 0.5067 0.6290 0.1100 Uiso 1.0 24 calc R . .
H3N H 0.3874 0.6844 0.6386 0.0875 Uiso 1.0 24 calc R . .
H3Sa H 0.2718 0.7088 0.8864 0.5925 Uiso 0.6000 24 calc R . .
H3Sb H 0.2458 0.6684 0.9049 0.5925 Uiso 0.6000 24 calc R . .
H4 H 0.3965 0.5780 0.6142 0.0968 Uiso 1.0 24 calc R . .
H4N H 0.2853 0.6246 0.5888 0.0826 Uiso 1.0 24 calc R . .
H5 H 0.3700 0.6046 0.5528 0.0748 Uiso 1.0 24 calc R . .
H6N H 0.3028 0.5836 0.5043 0.0668 Uiso 1.0 24 calc R . .
H7 H 0.3306 0.6052 0.4417 0.0745 Uiso 1.0 24 calc R . .
H8 H 0.3678 0.6102 0.4762 0.0745 Uiso 1.0 24 calc R . .
H9 H 0.3337 0.5528 0.3893 0.0606 Uiso 1.0 24 calc R . .
H10 H 0.4288 0.5591 0.4755 0.0706 Uiso 1.0 24 calc R . .
H11 H 0.3736 0.5049 0.3456 0.0634 Uiso 1.0 24 calc R . .
H12 H 0.4687 0.5127 0.4355 0.0645 Uiso 1.0 24 calc R . .
H14 H 0.3411 0.4349 0.4583 0.0587 Uiso 1.0 24 calc R . .
H15 H 0.3743 0.4736 0.4612 0.0587 Uiso 1.0 24 calc R . .
H16 H 0.3797 0.6501 0.7112 0.0963 Uiso 1.0 24 calc R . .
H17 H 0.3364 0.6024 0.7538 0.0885 Uiso 1.0 24 calc R . .
H18 H 0.2695 0.5783 0.7273 0.1074 Uiso 1.0 24 calc R . .
H19 H 0.2515 0.5990 0.6557 0.1291 Uiso 1.0 24 calc R . .
H21 H 0.2343 0.6683 0.5687 0.0766 Uiso 1.0 24 calc R . .
H22 H 0.2223 0.6526 0.6158 0.0766 Uiso 1.0 24 calc R . .
H23 H 0.4454 0.7566 0.7592 0.0775 Uiso 1.0 24 calc R . .
H24 H 0.3250 0.7251 0.7964 0.0751 Uiso 1.0 24 calc R . .
H25 H 0.4229 0.7537 0.6896 0.0813 Uiso 1.0 24 calc R . .
H26 H 0.3010 0.7286 0.7265 0.0710 Uiso 1.0 24 calc R . .
H28 H 0.3653 0.7559 0.6377 0.0866 Uiso 1.0 24 calc R . .
H29 H 0.3184 0.7412 0.6517 0.0866 Uiso 1.0 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.319(2) yes . .
Pd1 Cl2 2.301(3) yes . .
Pd1 N1 2.042(7) yes . .
Pd1 N2 2.061(7) yes . .
Pd2 Cl3 2.287(6) yes . .
Pd2 Cl4 2.300(3) yes . .
Pd2 N3 2.044(8) yes . .
Pd2 N4 2.063(9) yes . .
Cl1S C1S 1.75(3) yes . .
Cl1T C1T 1.72(3) yes . .
Cl2S C1S 1.73(3) yes . .
Cl2T C1T 1.71(4) yes . .
Cl3S C2S 1.74(4) yes . .
Cl4S C2S 1.78(3) yes . .
Cl5S C3S 1.79(9) yes . .
Cl6S C3S 1.77(12) yes . .
N1 C1 1.440(10) yes . .
N1 C14 1.539(10) yes . .
N2 C6 1.427(11) yes . .
N2 C7 1.542(12) yes . .
N3 C15 1.523(13) yes . .
N3 C28 1.539(13) yes . .
N4 C20 1.456(13) yes . .
N4 C21 1.498(14) yes . .
C1 C2 1.376(13) yes . .
C1 C6 1.379(13) yes . .
C2 C3 1.366(18) yes . .
C3 C4 1.37(2) yes . .
C4 C5 1.312(16) yes . .
C5 C6 1.420(13) yes . .
C7 C8 1.502(12) yes . .
C8 C9 1.370(11) yes . .
C8 C10 1.395(12) yes . .
C9 C11 1.429(11) yes . .
C10 C12 1.356(12) yes . .
C11 C13 1.432(11) yes . 2_555
C12 C13 1.420(12) yes . 2_555
C13 C14 1.495(11) yes . .
C15 C16 1.387(14) yes . .
C15 C20 1.394(17) yes . .
C16 C17 1.457(16) yes . .
C17 C18 1.41(2) yes . .
C18 C19 1.452(18) yes . .
C19 C20 1.299(19) yes . .
C21 C22 1.470(13) yes . 5_466
C22 C23 1.432(12) yes . .
C22 C24 1.397(13) yes . .
C23 C25 1.366(14) yes . .
C24 C26 1.378(13) yes . .
C25 C27 1.384(13) yes . .
C26 C27 1.442(12) yes . .
C27 C28 1.472(12) yes . .
N1 H1N 0.930 no . .
N2 H6N 0.930 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C1T H1TA 0.990 no . .
C1T H1TB 0.990 no . .
C2S H2Sa 0.990 no . .
C2S H2Sb 0.990 no . .
C2 H2 0.950 no . .
C3S H3Sa 0.990 no . .
C3S H3Sb 0.990 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.990 no . .
C7 H8 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.990 no . .
C14 H15 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.990 no . .
C21 H22 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.990 no . .
C28 H29 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.59(8) yes . . .
Cl1 Pd1 N1 90.97(18) yes . . .
Cl1 Pd1 N2 173.7(2) yes . . .
Cl2 Pd1 N1 175.24(18) yes . . .
Cl2 Pd1 N2 92.3(2) yes . . .
N1 Pd1 N2 83.2(3) yes . . .
Cl3 Pd2 Cl4 93.60(12) yes . . .
Cl3 Pd2 N3 89.4(3) yes . . .
Cl3 Pd2 N4 175.0(3) yes . . .
Cl4 Pd2 N3 177.0(3) yes . . .
Cl4 Pd2 N4 91.4(3) yes . . .
N3 Pd2 N4 85.7(4) yes . . .
Pd1 N1 C1 109.0(5) yes . . .
Pd1 N1 C14 108.3(5) yes . . .
C1 N1 C14 115.8(6) yes . . .
Pd1 N2 C6 108.5(6) yes . . .
Pd1 N2 C7 113.1(5) yes . . .
C6 N2 C7 115.6(7) yes . . .
Pd2 N3 C15 106.2(6) yes . . .
Pd2 N3 C28 109.7(6) yes . . .
C15 N3 C28 111.4(7) yes . . .
Pd2 N4 C20 108.7(8) yes . . .
Pd2 N4 C21 116.1(6) yes . . .
C20 N4 C21 114.3(9) yes . . .
Cl1S C1S Cl2S 106.8(16) yes . . .
Cl1T C1T Cl2T 115.2(18) yes . . .
N1 C1 C2 122.3(8) yes . . .
N1 C1 C6 116.4(7) yes . . .
C2 C1 C6 121.3(8) yes . . .
Cl3S C2S Cl4S 111.7(15) yes . . .
C1 C2 C3 116.9(11) yes . . .
Cl5S C3S Cl6S 100(6) yes . . .
C2 C3 C4 123.5(12) yes . . .
C3 C4 C5 119.4(11) yes . . .
C4 C5 C6 120.8(10) yes . . .
N2 C6 C1 119.1(7) yes . . .
N2 C6 C5 122.7(8) yes . . .
C1 C6 C5 118.0(8) yes . . .
N2 C7 C8 111.5(7) yes . . .
C7 C8 C9 117.8(7) yes . . .
C7 C8 C10 121.3(8) yes . . .
C9 C8 C10 120.9(7) yes . . .
C8 C9 C11 122.3(7) yes . . .
C8 C10 C12 119.0(8) yes . . .
C9 C11 C13 116.1(7) yes . . 2_555
C10 C12 C13 122.3(8) yes . . 2_555
C11 C13 C12 119.3(7) yes 3_555 . 3_555
C11 C13 C14 117.2(7) yes 3_555 . .
C12 C13 C14 123.4(7) yes 3_555 . .
N1 C14 C13 110.9(6) yes . . .
N3 C15 C16 120.2(10) yes . . .
N3 C15 C20 117.8(8) yes . . .
C16 C15 C20 121.8(10) yes . . .
C15 C16 C17 117.0(12) yes . . .
C16 C17 C18 121.0(10) yes . . .
C17 C18 C19 115.3(13) yes . . .
C18 C19 C20 124.2(16) yes . . .
N4 C20 C15 117.9(10) yes . . .
N4 C20 C19 121.8(13) yes . . .
C15 C20 C19 120.0(12) yes . . .
N4 C21 C22 111.8(8) yes . . 5_466
C21 C22 C23 119.0(8) yes 8_656 . .
C21 C22 C24 122.9(8) yes 8_656 . .
C23 C22 C24 118.1(8) yes . . .
C22 C23 C25 118.4(8) yes . . .
C22 C24 C26 123.5(9) yes . . .
C23 C25 C27 123.9(9) yes . . .
C24 C26 C27 117.4(8) yes . . .
C25 C27 C26 118.4(8) yes . . .
C25 C27 C28 121.2(9) yes . . .
C26 C27 C28 120.4(8) yes . . .
N3 C28 C27 110.8(8) yes . . .
Pd1 N1 H1N 107.828 no . . .
C1 N1 H1N 107.844 no . . .
C14 N1 H1N 107.866 no . . .
Pd1 N2 H6N 106.341 no . . .
C6 N2 H6N 106.327 no . . .
C7 N2 H6N 106.339 no . . .
Pd2 N3 H3N 109.839 no . . .
C15 N3 H3N 109.824 no . . .
C28 N3 H3N 109.843 no . . .
Pd2 N4 H4N 105.623 no . . .
C20 N4 H4N 105.602 no . . .
C21 N4 H4N 105.596 no . . .
Cl1S C1S H1SA 110.349 no . . .
Cl1S C1S H1SB 110.361 no . . .
Cl2S C1S H1SA 110.367 no . . .
Cl2S C1S H1SB 110.372 no . . .
H1SA C1S H1SB 108.607 no . . .
Cl1T C1T H1TA 108.487 no . . .
Cl1T C1T H1TB 108.472 no . . .
Cl2T C1T H1TA 108.475 no . . .
Cl2T C1T H1TB 108.465 no . . .
H1TA C1T H1TB 107.483 no . . .
Cl3S C2S H2Sa 109.272 no . . .
Cl3S C2S H2Sb 109.283 no . . .
Cl4S C2S H2Sa 109.294 no . . .
Cl4S C2S H2Sb 109.271 no . . .
H2Sa C2S H2Sb 107.956 no . . .
C1 C2 H2 121.564 no . . .
C3 C2 H2 121.571 no . . .
Cl5S C3S H3Sa 111.760 no . . .
Cl5S C3S H3Sb 111.764 no . . .
Cl6S C3S H3Sa 111.768 no . . .
Cl6S C3S H3Sb 111.755 no . . .
H3Sa C3S H3Sb 109.487 no . . .
C2 C3 H3 118.255 no . . .
C4 C3 H3 118.283 no . . .
C3 C4 H4 120.320 no . . .
C5 C4 H4 120.289 no . . .
C4 C5 H5 119.601 no . . .
C6 C5 H5 119.591 no . . .
N2 C7 H7 109.319 no . . .
N2 C7 H8 109.310 no . . .
C8 C7 H7 109.329 no . . .
C8 C7 H8 109.311 no . . .
H7 C7 H8 107.949 no . . .
C8 C9 H9 118.860 no . . .
C11 C9 H9 118.851 no . . .
C8 C10 H10 120.492 no . . .
C12 C10 H10 120.474 no . . .
C9 C11 H11 121.980 no . . .
C13 C11 H11 121.958 no 2_555 . .
C10 C12 H12 118.824 no . . .
C13 C12 H12 118.826 no 2_555 . .
N1 C14 H14 109.464 no . . .
N1 C14 H15 109.479 no . . .
C13 C14 H14 109.461 no . . .
C13 C14 H15 109.460 no . . .
H14 C14 H15 108.055 no . . .
C15 C16 H16 121.515 no . . .
C17 C16 H16 121.519 no . . .
C16 C17 H17 119.515 no . . .
C18 C17 H17 119.510 no . . .
C17 C18 H18 122.355 no . . .
C19 C18 H18 122.345 no . . .
C18 C19 H19 117.925 no . . .
C20 C19 H19 117.921 no . . .
N4 C21 H21 109.224 no . . .
N4 C21 H22 109.258 no . . .
C22 C21 H21 109.261 no 5_466 . .
C22 C21 H22 109.262 no 5_466 . .
H21 C21 H22 107.936 no . . .
C22 C23 H23 120.812 no . . .
C25 C23 H23 120.831 no . . .
C22 C24 H24 118.250 no . . .
C26 C24 H24 118.267 no . . .
C23 C25 H25 118.077 no . . .
C27 C25 H25 118.073 no . . .
C24 C26 H26 121.290 no . . .
C27 C26 H26 121.285 no . . .
N3 C28 H28 109.493 no . . .
N3 C28 H29 109.479 no . . .
C27 C28 H28 109.486 no . . .
C27 C28 H29 109.476 no . . .
H28 C28 H29 108.072 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.3(4) no . . . .
Cl1 Pd1 N1 C14 67.9(3) no . . . .
Cl2 Pd1 N2 C6 166.3(4) no . . . .
Cl2 Pd1 N2 C7 -64.1(4) no . . . .
N1 Pd1 N2 C6 -12.2(4) no . . . .
N1 Pd1 N2 C7 117.5(5) no . . . .
N2 Pd1 N1 C1 17.2(4) no . . . .
N2 Pd1 N1 C14 -109.6(4) no . . . .
Cl3 Pd2 N3 C15 -162.8(5) no . . . .
Cl3 Pd2 N3 C28 76.8(5) no . . . .
Cl4 Pd2 N4 C20 165.4(4) no . . . .
Cl4 Pd2 N4 C21 -64.1(5) no . . . .
N3 Pd2 N4 C20 -13.9(5) no . . . .
N3 Pd2 N4 C21 116.5(5) no . . . .
N4 Pd2 N3 C15 16.8(5) no . . . .
N4 Pd2 N3 C28 -103.7(6) no . . . .
Pd1 N1 C1 C2 160.2(5) no . . . .
Pd1 N1 C1 C6 -19.8(7) no . . . .
Pd1 N1 C14 C13 178.4(4) no . . . .
C1 N1 C14 C13 55.7(8) no . . . .
C14 N1 C1 C2 -77.5(8) no . . . .
C14 N1 C1 C6 102.5(7) no . . . .
Pd1 N2 C6 C1 4.7(8) no . . . .
Pd1 N2 C6 C5 -170.3(5) no . . . .
Pd1 N2 C7 C8 -52.6(8) no . . . .
C6 N2 C7 C8 73.4(9) no . . . .
C7 N2 C6 C1 -123.5(7) no . . . .
C7 N2 C6 C5 61.4(10) no . . . .
Pd2 N3 C15 C16 157.5(6) no . . . .
Pd2 N3 C15 C20 -18.1(9) no . . . .
Pd2 N3 C28 C27 175.0(6) no . . . .
C15 N3 C28 C27 57.7(11) no . . . .
C28 N3 C15 C16 -83.2(10) no . . . .
C28 N3 C15 C20 101.3(9) no . . . .
Pd2 N4 C20 C15 7.3(11) no . . . .
Pd2 N4 C20 C19 -166.7(8) no . . . .
Pd2 N4 C21 C22 -52.0(8) no . . . 5_466
C20 N4 C21 C22 75.7(9) no . . . 5_466
C21 N4 C20 C15 -124.1(10) no . . . .
C21 N4 C20 C19 61.9(12) no . . . .
N1 C1 C2 C3 176.1(7) no . . . .
N1 C1 C6 N2 10.3(10) no . . . .
N1 C1 C6 C5 -174.4(6) no . . . .
C2 C1 C6 N2 -169.7(8) no . . . .
C2 C1 C6 C5 5.7(12) no . . . .
C6 C1 C2 C3 -3.9(13) no . . . .
C1 C2 C3 C4 0.5(16) no . . . .
C2 C3 C4 C5 0.9(18) no . . . .
C3 C4 C5 C6 1.0(16) no . . . .
C4 C5 C6 N2 171.0(9) no . . . .
C4 C5 C6 C1 -4.2(13) no . . . .
N2 C7 C8 C9 91.2(8) no . . . .
N2 C7 C8 C10 -87.5(8) no . . . .
C7 C8 C9 C11 -179.2(6) no . . . .
C7 C8 C10 C12 178.8(7) no . . . .
C9 C8 C10 C12 0.2(12) no . . . .
C10 C8 C9 C11 -0.5(12) no . . . .
C8 C9 C11 C13 -1.1(11) no . . . 2_555
C8 C10 C12 C13 1.8(13) no . . . 2_555
C9 C11 C13 C12 2.9(11) no . . 2_555 .
C9 C11 C13 C14 -175.4(6) no . . 2_555 2_555
C10 C12 C13 C11 -3.4(12) no . . 2_555 .
C10 C12 C13 C14 174.8(7) no . . 2_555 2_555
C11 C13 C14 N1 87.8(8) no 3_555 . . .
C12 C13 C14 N1 -90.4(9) no 3_555 . . .
N3 C15 C16 C17 175.3(8) no . . . .
N3 C15 C20 N4 7.5(14) no . . . .
N3 C15 C20 C19 -178.4(9) no . . . .
C16 C15 C20 N4 -168.0(9) no . . . .
C16 C15 C20 C19 6.1(16) no . . . .
C20 C15 C16 C17 -9.4(15) no . . . .
C15 C16 C17 C18 4.6(15) no . . . .
C16 C17 C18 C19 3.0(16) no . . . .
C17 C18 C19 C20 -7(2) no . . . .
C18 C19 C20 N4 176.3(12) no . . . .
C18 C19 C20 C15 2(2) no . . . .
N4 C21 C22 C23 91.3(9) no . . 5_466 5_466
N4 C21 C22 C24 -90.9(10) no . . 5_466 5_466
C21 C22 C23 C25 178.5(8) no 8_656 . . .
C21 C22 C24 C26 178.1(8) no 8_656 . . .
C23 C22 C24 C26 -4.0(14) no . . . .
C24 C22 C23 C25 0.6(14) no . . . .
C22 C23 C25 C27 -0.4(16) no . . . .
C22 C24 C26 C27 6.9(13) no . . . .
C23 C25 C27 C26 3.4(15) no . . . .
C23 C25 C27 C28 -176.8(9) no . . . .
C24 C26 C27 C25 -6.4(12) no . . . .
C24 C26 C27 C28 173.8(7) no . . . .
C25 C27 C28 N3 85.2(11) no . . . .
C26 C27 C28 N3 -95.0(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C8 3.278(8) no . .
Pd1 C9 3.281(8) no . .
Pd2 C22 3.301(9) no . 5_466
Pd2 C23 3.354(11) no . 5_466
Cl1 C14 3.397(8) no . .
Cl2 C7 3.472(10) no . .
Cl3 C28 3.499(10) no . .
Cl4 C21 3.479(10) no . .
N1 C11 3.291(10) no . 3_555
N1 C12 3.389(11) no . 3_555
N2 C9 3.306(11) no . .
N2 C10 3.336(12) no . .
N3 C25 3.265(14) no . .
N3 C26 3.388(12) no . .
N4 C23 3.315(12) no . 5_466
N4 C24 3.335(13) no . 5_466
C1 C4 2.743(15) no . .
C1 C7 3.588(12) no . .
C1 C12 3.297(12) no . 3_555
C1 C13 2.978(11) no . .
C2 C5 2.764(15) no . .
C2 C12 3.081(14) no . 3_555
C2 C13 3.072(14) no . .
C2 C14 3.267(13) no . .
C3 C6 2.710(15) no . .
C5 C7 3.154(14) no . .
C6 C8 3.149(11) no . .
C6 C10 3.396(12) no . .
C6 C14 3.406(12) no . .
C8 C13 2.793(11) no . 2_555
C9 C12 2.756(11) no . .
C10 C11 2.849(12) no . .
C15 C18 2.811(16) no . .
C15 C21 3.562(14) no . .
C15 C26 3.234(12) no . .
C15 C27 2.945(12) no . .
C16 C19 2.78(3) no . .
C16 C26 3.103(15) no . .
C16 C27 3.070(15) no . .
C16 C28 3.290(15) no . .
C17 C20 2.792(15) no . .
C19 C21 3.043(16) no . .
C20 C22 3.118(15) no . 5_466
C20 C24 3.418(16) no . 5_466
C20 C28 3.427(16) no . .
C22 C27 2.819(12) no . .
C23 C26 2.835(12) no . .
C24 C25 2.739(14) no . .
Pd1 Pd1 3.1954(8) no . 24_556
Cl1 N1 3.187(7) no . 24_556
Cl1 C1S 3.49(3) no . 24_556
Cl1 C1T 3.46(3) no . 24_556
Cl1 C1 3.594(8) no . 24_556
Cl2 N2 3.367(8) no . 24_556
Cl2 N4 3.142(8) no . 24_556
Cl2 C1T 3.49(3) no . 24_556
Cl2 C1 3.572(8) no . 24_556
Cl2 C6 3.283(8) no . 24_556
Cl2 C19 3.450(13) no . 24_556
Cl2 C21 3.499(10) no . 24_556
Cl2S Cl2S 3.295(17) no . 16_566
Cl3S Cl3S 3.49(4) no . 16_566
Cl3 C2S 3.51(2) no . 2_555
Cl4 N2 3.542(8) no . .
Cl4 C7 3.360(9) no . .
Cl4S Cl6S 3.35(3) no . 16_566
Cl4S C7 3.532(13) no . 3_555
Cl5S Cl5S 3.35(6) no . 5_466
Cl5S Cl5S 3.35(6) no . 8_656
Cl6S Cl4S 3.35(3) no . 16_566
Cl6S C9 3.59(3) no . 18_566
O1W N3 2.81(2) no . .
O1W C15 3.44(2) no . .
O1W C16 3.39(3) no . .
O1W C25 3.598(19) no . .
O2W C28 3.598(15) no . .
O2W C28 3.598(15) no . 5_466
O2W C28 3.598(15) no . 8_656
O4W O4W 2.71(4) no . 2_555
O4W O4W 2.71(4) no . 3_555
O4W C4 3.58(3) no . 2_555
N1 Cl1 3.187(7) no . 24_556
N2 Cl2 3.367(8) no . 24_556
N2 Cl4 3.542(8) no . .
N3 O1W 2.81(2) no . .
N4 Cl2 3.142(8) no . 24_556
C1S Cl1 3.49(3) no . 24_556
C1T Cl1 3.46(3) no . 24_556
C1T Cl2 3.49(3) no . 24_556
C1 Cl1 3.594(8) no . 24_556
C1 Cl2 3.572(8) no . 24_556
C2S Cl3 3.51(2) no . 3_555
C3S C18 3.57(15) no . 8_656
C4 O4W 3.58(3) no . 3_555
C6 Cl2 3.283(8) no . 24_556
C7 Cl4 3.360(9) no . .
C7 Cl4S 3.532(13) no . 2_555
C9 Cl6S 3.59(3) no . 23_665
C15 O1W 3.44(2) no . .
C16 O1W 3.39(3) no . .
C18 C3S 3.57(15) no . 5_466
C19 Cl2 3.450(13) no . 24_556
C21 Cl2 3.499(10) no . 24_556
C25 O1W 3.598(19) no . .
C28 O2W 3.598(15) no . .
Pd1 H7 3.2155 no . .
Pd1 H9 3.0543 no . .
Pd1 H14 3.0269 no . .
Pd1 H15 2.9980 no . .
Pd2 H21 3.2439 no . .
Pd2 H23 3.1441 no . 5_466
Pd2 H28 3.0902 no . .
Pd2 H29 3.0018 no . .
Cl1 H1N 3.0060 no . .
Cl1 H14 2.8056 no . .
Cl2 H6N 3.0663 no . .
Cl2 H7 2.9616 no . .
Cl2 H9 2.9273 no . .
Cl3 H3N 2.9267 no . .
Cl3 H28 2.9890 no . .
Cl4 H4N 3.0310 no . .
Cl4 H21 2.9834 no . .
Cl4 H23 2.9814 no . 5_466
N1 H2 2.6754 no . .
N1 H6N 3.3723 no . .
N1 H11 3.3594 no . 3_555
N1 H12 3.4819 no . 3_555
N2 H1N 3.4386 no . .
N2 H5 2.6910 no . .
N2 H9 3.3177 no . .
N2 H10 3.3860 no . .
N2 H15 3.4345 no . .
N3 H4N 3.4365 no . .
N3 H16 2.6991 no . .
N3 H25 3.2830 no . .
N3 H26 3.5298 no . .
N4 H3N 3.5246 no . .
N4 H19 2.5423 no . .
N4 H23 3.3674 no . 5_466
N4 H24 3.3960 no . 5_466
N4 H29 3.3855 no . .
C1 H3 3.1942 no . .
C1 H5 3.2569 no . .
C1 H6N 2.9744 no . .
C1 H12 3.2024 no . 3_555
C1 H14 3.3461 no . .
C1 H15 2.7864 no . .
C2 H1N 2.5873 no . .
C2 H4 3.2552 no . .
C2 H12 3.1742 no . 3_555
C3 H5 3.1749 no . .
C4 H2 3.2632 no . .
C5 H3 3.1581 no . .
C5 H6N 2.6591 no . .
C5 H8 2.8226 no . .
C5 H10 3.3032 no . .
C6 H1N 3.0603 no . .
C6 H2 3.2638 no . .
C6 H4 3.2413 no . .
C6 H7 3.3217 no . .
C6 H8 2.6615 no . .
C6 H10 3.1435 no . .
C6 H15 3.3085 no . .
C7 H5 2.9901 no . .
C7 H9 2.5777 no . .
C7 H10 2.6983 no . .
C8 H6N 3.2772 no . .
C8 H11 3.3100 no . .
C8 H12 3.2274 no . .
C8 H15 2.8332 no . .
C9 H2 3.5555 no . 2_555
C9 H7 2.5440 no . .
C9 H8 3.2175 no . .
C9 H10 3.2614 no . .
C9 H15 3.0091 no . .
C10 H2 3.3693 no . 2_555
C10 H7 3.2829 no . .
C10 H8 2.6386 no . .
C10 H9 3.2551 no . .
C10 H12 3.2412 no . 3_555
C10 H15 2.7410 no . .
C11 H1N 3.0713 no . 2_555
C11 H2 3.1798 no . 2_555
C11 H12 3.3132 no . .
C11 H14 2.5779 no . 2_555
C11 H15 3.1372 no . .
C11 H15 3.2749 no . 2_555
C12 H2 2.9501 no . 2_555
C12 H11 3.3305 no . .
C12 H12 3.2044 no . 3_555
C12 H14 3.3106 no . 2_555
C12 H15 2.8184 no . .
C12 H15 2.6765 no . 2_555
C13 H1N 2.6929 no . .
C13 H2 2.7969 no . .
C13 H9 3.2894 no . 3_555
C13 H10 3.2890 no . 3_555
C13 H15 3.0527 no . 3_555
C14 H2 3.2898 no . .
C14 H11 2.6710 no . 3_555
C14 H12 2.7346 no . 3_555
C15 H4N 2.9989 no . .
C15 H17 3.2821 no . .
C15 H19 3.1845 no . .
C15 H26 3.1903 no . .
C15 H28 3.3780 no . .
C15 H29 2.7510 no . .
C16 H3N 2.6460 no . .
C16 H18 3.3623 no . .
C16 H26 3.2745 no . .
C17 H19 3.2672 no . .
C18 H16 3.3498 no . .
C19 H4N 2.5617 no . .
C19 H17 3.2854 no . .
C19 H22 2.7099 no . .
C19 H24 3.3297 no . 5_466
C20 H3N 3.1707 no . .
C20 H16 3.2869 no . .
C20 H18 3.2778 no . .
C20 H21 3.2986 no . .
C20 H22 2.6009 no . .
C20 H24 3.1755 no . 5_466
C20 H29 3.2817 no . .
C21 H19 2.8550 no . .
C21 H23 2.6727 no . 5_466
C21 H24 2.6752 no . 5_466
C22 H4N 3.2138 no . 8_656
C22 H25 3.2588 no . .
C22 H26 3.2976 no . .
C22 H29 2.8143 no . 8_656
C23 H16 3.5932 no . .
C23 H21 2.5712 no . 8_656
C23 H22 3.2593 no . 8_656
C23 H24 3.2804 no . .
C23 H29 3.0398 no . 8_656
C24 H16 3.4394 no . .
C24 H21 3.2621 no . 8_656
C24 H22 2.6242 no . 8_656
C24 H23 3.2916 no . .
C24 H26 3.1070 no . 8_656
C24 H29 2.7532 no . 8_656
C25 H3N 3.0799 no . .
C25 H16 3.1648 no . .
C25 H26 3.2912 no . .
C25 H28 2.6113 no . .
C25 H29 3.2558 no . .
C25 H29 3.1635 no . 8_656
C26 H16 3.0938 no . .
C26 H25 3.2817 no . .
C26 H26 3.0429 no . 8_656
C26 H28 3.2721 no . .
C26 H29 2.5954 no . .
C26 H29 2.8757 no . 8_656
C27 H3N 2.6948 no . .
C27 H16 2.8606 no . .
C27 H23 3.2774 no . .
C27 H24 3.2669 no . .
C27 H29 3.1431 no . 8_656
C28 H16 3.3379 no . .
C28 H25 2.6270 no . .
C28 H26 2.7207 no . .
H1N H2 2.5230 no . .
H1N H11 2.9736 no . 3_555
H1N H14 2.3165 no . .
H1N H15 2.8182 no . .
H2 H3 2.3129 no . .
H2 H12 3.3206 no . 3_555
H3 H4 2.2967 no . .
H3N H16 2.5341 no . .
H3N H25 2.9212 no . .
H3N H28 2.3479 no . .
H3N H29 2.8351 no . .
H4 H5 2.2603 no . .
H4N H19 2.4898 no . .
H4N H21 2.2021 no . .
H4N H22 2.3271 no . .
H5 H6N 2.6850 no . .
H5 H8 2.4124 no . .
H5 H10 3.3682 no . .
H6N H7 2.2565 no . .
H6N H8 2.3752 no . .
H7 H9 2.3291 no . .
H7 H10 3.5698 no . .
H8 H9 3.4418 no . .
H8 H10 2.4995 no . .
H9 H11 2.3908 no . .
H9 H15 3.5929 no . .
H10 H12 2.2958 no . .
H10 H12 3.0792 no . 3_555
H10 H15 3.2170 no . .
H11 H14 2.4248 no . 2_555
H11 H15 3.5462 no . 2_555
H12 H12 2.9780 no . 2_555
H12 H12 2.9780 no . 3_555
H12 H14 3.5814 no . 2_555
H12 H15 3.3074 no . .
H12 H15 2.5184 no . 2_555
H16 H17 2.4229 no . .
H16 H25 3.5901 no . .
H16 H26 3.5264 no . .
H17 H18 2.3824 no . .
H18 H19 2.4073 no . .
H19 H21 3.5352 no . .
H19 H22 2.2937 no . .
H19 H24 3.4423 no . 5_466
H21 H23 2.4244 no . 5_466
H21 H24 3.5282 no . 5_466
H22 H23 3.5382 no . 5_466
H22 H24 2.4557 no . 5_466
H23 H25 2.2998 no . .
H24 H26 2.3234 no . .
H24 H26 2.9851 no . 8_656
H24 H29 3.2434 no . 8_656
H25 H28 2.4340 no . .
H25 H29 3.5105 no . .
H26 H26 2.8078 no . 5_466
H26 H26 2.8078 no . 8_656
H26 H28 3.5478 no . .
H26 H29 2.4451 no . .
H26 H29 3.3448 no . 8_656
Pd1 H1N 3.5227 no . 24_556
Pd2 H5 2.8217 no . .
Cl1S H11 3.4311 no . 24_556
Cl1S H18 3.4150 no . .
Cl1T H9 3.3667 no . 24_556
Cl1T H11 3.2163 no . 24_556
Cl1T H18 3.0339 no . .
Cl1T H19 3.2712 no . .
Cl1 H1N 2.4062 no . 24_556
Cl1 H1SA 2.7474 no . 24_556
Cl1 H1SB 3.5894 no . 24_556
Cl1 H1TA 2.4789 no . 24_556
Cl2 H1SB 2.8817 no . 24_556
Cl2 H1TA 3.0010 no . 24_556
Cl2 H1TB 3.1423 no . 24_556
Cl2 H4N 2.3030 no . 24_556
Cl2 H6N 2.7995 no . 24_556
Cl2 H19 2.8328 no . 24_556
Cl2 H21 3.4060 no . 24_556
Cl2 H22 3.2870 no . 24_556
Cl2S H3 3.3024 no . .
Cl2S H17 3.0513 no . 16_566
Cl2S H18 3.4945 no . .
Cl2S H18 3.2925 no . 16_566
Cl2T H2 3.5727 no . .
Cl2T H3 3.5498 no . .
Cl2T H17 2.9241 no . 16_566
Cl2T H18 3.2106 no . 16_566
Cl3 H2Sa 2.9041 no . 2_555
Cl3 H2Sb 3.3128 no . 2_555
Cl4 H2Sa 3.0871 no . 2_555
Cl4 H2Sb 3.5382 no . 2_555
Cl4 H5 3.2344 no . .
Cl4 H6N 2.8859 no . .
Cl4 H7 3.1438 no . .
Cl4 H8 2.9567 no . .
Cl4 H21 2.8165 no . 24_556
Cl4 H23 3.5396 no . 23_665
Cl4S H7 3.0736 no . 3_555
Cl4S H8 3.2594 no . 3_555
Cl4S H17 2.9562 no . 16_566
Cl4S H22 3.3455 no . 21_655
Cl5S H24 3.2814 no . .
Cl6S H9 3.2620 no . 18_566
Cl6S H19 3.4921 no . 8_656
Cl6S H22 3.4254 no . 8_656
O1W H3N 1.9003 no . .
O1W H4 3.1956 no . .
O1W H16 2.8516 no . .
O1W H25 3.2266 no . .
O2W H28 3.0053 no . .
O2W H28 3.0053 no . 5_466
O2W H28 3.0053 no . 8_656
O2W H29 3.5305 no . .
O2W H29 3.5305 no . 5_466
O2W H29 3.5305 no . 8_656
O3W H14 3.3579 no . .
O3W H14 3.3579 no . 2_555
O3W H14 3.3579 no . 3_555
O4W H10 3.4701 no . .
O4W H10 3.1619 no . 2_555
O4W H12 3.0372 no . .
N4 H5 3.3911 no . .
C1S H2 3.5455 no . .
C1S H18 3.5028 no . .
C1S H19 3.5537 no . .
C1T H18 3.3548 no . .
C1T H19 3.3267 no . .
C2S H8 3.0350 no . 3_555
C2 H1SA 3.1481 no . .
C2 H1SB 3.3617 no . .
C2 H1TA 3.4509 no . .
C3S H18 3.1314 no . 8_656
C3S H19 3.4331 no . 8_656
C3S H24 3.5967 no . .
C3 H1SA 3.5358 no . .
C3 H1SB 3.2492 no . .
C3 H1TB 3.3866 no . .
C5 H4N 3.1384 no . .
C6 H4N 3.5704 no . .
C7 H2Sb 3.1592 no . 2_555
C15 H4 3.4943 no . .
C18 H1SB 3.1787 no . .
C18 H1TB 2.8531 no . .
C18 H3Sa 2.5808 no . 5_466
C19 H1SB 3.0044 no . .
C19 H1TB 2.8191 no . .
C19 H3Sa 2.8246 no . 5_466
C21 H7 3.3233 no . 24_556
H1N Pd1 3.5227 no . 24_556
H1N Cl1 2.4062 no . 24_556
H1SA Cl1 2.7474 no . 24_556
H1SA C2 3.1481 no . .
H1SA C3 3.5358 no . .
H1SA H2 2.8912 no . .
H1SA H3 3.5573 no . .
H1SB Cl1 3.5894 no . 24_556
H1SB Cl2 2.8817 no . 24_556
H1SB C2 3.3617 no . .
H1SB C3 3.2492 no . .
H1SB C18 3.1787 no . .
H1SB C19 3.0044 no . .
H1SB H2 3.5423 no . .
H1SB H3 3.3547 no . .
H1SB H18 3.1829 no . .
H1SB H19 2.7640 no . .
H1TA Cl1 2.4789 no . 24_556
H1TA Cl2 3.0010 no . 24_556
H1TA C2 3.4509 no . .
H1TA H2 3.3785 no . .
H1TB Cl2 3.1423 no . 24_556
H1TB C3 3.3866 no . .
H1TB C18 2.8531 no . .
H1TB C19 2.8191 no . .
H1TB H3 3.4097 no . .
H1TB H18 2.8282 no . .
H1TB H19 2.6502 no . .
H2 Cl2T 3.5727 no . .
H2 C1S 3.5455 no . .
H2 H1SA 2.8912 no . .
H2 H1SB 3.5423 no . .
H2 H1TA 3.3785 no . .
H2Sa Cl3 2.9041 no . 3_555
H2Sa Cl4 3.0871 no . 3_555
H2Sa H8 3.3017 no . 3_555
H2Sb Cl3 3.3128 no . 3_555
H2Sb Cl4 3.5382 no . 3_555
H2Sb C7 3.1592 no . 3_555
H2Sb H7 3.3008 no . 3_555
H2Sb H8 2.3235 no . 3_555
H2Sb H10 3.5060 no . 3_555
H3 Cl2S 3.3024 no . .
H3 Cl2T 3.5498 no . .
H3 H1SA 3.5573 no . .
H3 H1SB 3.3547 no . .
H3 H1TB 3.4097 no . .
H3N O1W 1.9003 no . .
H3N H4 3.4419 no . .
H3Sa C18 2.5808 no . 8_656
H3Sa C19 2.8246 no . 8_656
H3Sa H18 2.2047 no . 8_656
H3Sa H19 2.6811 no . 8_656
H3Sa H24 3.3231 no . .
H3Sb H18 3.3278 no . 8_656
H4 O1W 3.1956 no . .
H4 C15 3.4943 no . .
H4 H3N 3.4419 no . .
H4N Cl2 2.3030 no . 24_556
H4N C5 3.1384 no . .
H4N C6 3.5704 no . .
H4N H5 2.9563 no . .
H4N H6N 2.9991 no . .
H5 Pd2 2.8217 no . .
H5 Cl4 3.2344 no . .
H5 N4 3.3911 no . .
H5 H4N 2.9563 no . .
H6N Cl2 2.7995 no . 24_556
H6N Cl4 2.8859 no . .
H6N H4N 2.9991 no . .
H6N H6N 3.3249 no . 24_556
H7 Cl4 3.1438 no . .
H7 Cl4S 3.0736 no . 2_555
H7 C21 3.3233 no . 24_556
H7 H2Sb 3.3008 no . 2_555
H7 H21 2.8595 no . 24_556
H7 H22 2.8681 no . 24_556
H8 Cl4 2.9567 no . .
H8 Cl4S 3.2594 no . 2_555
H8 C2S 3.0350 no . 2_555
H8 H2Sa 3.3017 no . 2_555
H8 H2Sb 2.3235 no . 2_555
H9 Cl1T 3.3667 no . 24_556
H9 Cl6S 3.2620 no . 23_665
H9 H19 3.3548 no . 24_556
H9 H22 3.5964 no . 24_556
H10 O4W 3.4701 no . .
H10 O4W 3.1619 no . 3_555
H10 H2Sb 3.5060 no . 2_555
H11 Cl1S 3.4311 no . 24_556
H11 Cl1T 3.2163 no . 24_556
H12 O4W 3.0372 no . .
H14 O3W 3.3579 no . .
H16 O1W 2.8516 no . .
H17 Cl2S 3.0513 no . 16_566
H17 Cl2T 2.9241 no . 16_566
H17 Cl4S 2.9562 no . 16_566
H18 Cl1S 3.4150 no . .
H18 Cl1T 3.0339 no . .
H18 Cl2S 3.4945 no . .
H18 Cl2S 3.2925 no . 16_566
H18 Cl2T 3.2106 no . 16_566
H18 C1S 3.5028 no . .
H18 C1T 3.3548 no . .
H18 C3S 3.1314 no . 5_466
H18 H1SB 3.1829 no . .
H18 H1TB 2.8282 no . .
H18 H3Sa 2.2047 no . 5_466
H18 H3Sb 3.3278 no . 5_466
H19 Cl1T 3.2712 no . .
H19 Cl2 2.8328 no . 24_556
H19 Cl6S 3.4921 no . 5_466
H19 C1S 3.5537 no . .
H19 C1T 3.3267 no . .
H19 C3S 3.4331 no . 5_466
H19 H1SB 2.7640 no . .
H19 H1TB 2.6502 no . .
H19 H3Sa 2.6811 no . 5_466
H19 H9 3.3548 no . 24_556
H21 Cl2 3.4060 no . 24_556
H21 Cl4 2.8165 no . 24_556
H21 H7 2.8595 no . 24_556
H22 Cl2 3.2870 no . 24_556
H22 Cl4S 3.3455 no . 19_556
H22 Cl6S 3.4254 no . 5_466
H22 H7 2.8681 no . 24_556
H22 H9 3.5964 no . 24_556
H23 Cl4 3.5396 no . 18_566
H23 H23 3.4550 no . 22_665
H24 Cl5S 3.2814 no . .
H24 C3S 3.5967 no . .
H24 H3Sa 3.3231 no . .
H25 O1W 3.2266 no . .
H28 O2W 3.0053 no . .
H29 O2W 3.5305 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . . 24_556 3.187(7) 0.930 2.406 141.6 no
N3 H3N O1W . . . 2.81(2) 0.930 1.900 166.5 no
N4 H4N Cl2 . . 24_556 3.142(8) 0.930 2.303 149.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P-MMF-2
_database_code_depnum_ccdc_archive 'CCDC 989062'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.77 H103.38 Cl21.54 N12 O4.92 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.77(C H2 Cl2), 4.92(H2 O)'
_chemical_formula_weight         2819.27
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.4950(7)
_cell_length_b                   31.4950(7)
_cell_length_c                   31.4950(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     31240.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    72327
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11212.32
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.797

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            136000
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. 
Hydrogen atoms of water molecules were not located.
;
_reflns_number_total             11931
_reflns_number_gt                8758
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2429
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11931
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5643 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.07(8)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.71671(3) 0.26525(3) 0.46147(3) 0.0566(3) Uani 1.0 24 d . . .
Pd2 Pd 0.67276(3) 0.43440(4) 0.58576(4) 0.0761(4) Uani 1.0 24 d . . .
Cl1 Cl 0.68859(9) 0.20516(10) 0.49371(10) 0.0663(7) Uani 1.0 24 d . . .
Cl1S Cl 0.5637(15) 0.218(2) 0.4778(8) 0.244(19) Uiso 0.33(3) 24 d . . .
Cl1T Cl 0.5507(5) 0.2318(6) 0.5672(5) 0.104(7) Uiso 0.33(3) 24 d . . .
Cl2 Cl 0.67639(10) 0.31127(11) 0.50172(10) 0.0719(8) Uani 1.0 24 d . . .
Cl2S Cl 0.5642(4) 0.2497(4) 0.4762(4) 0.134(4) Uiso 0.67(3) 24 d . . .
Cl2T Cl 0.5664(8) 0.2049(8) 0.5563(7) 0.232(9) Uiso 0.67(3) 24 d . . .
Cl3 Cl 0.69663(16) 0.4723(3) 0.64318(18) 0.135(3) Uani 1.0 24 d . . .
Cl3S Cl 0.8517(4) 0.4266(4) 0.6313(4) 0.130(5) Uiso 0.59(2) 24 d . . .
Cl3T Cl 0.7935(7) 0.4116(7) 0.6940(7) 0.207(9) Uiso 0.59(2) 24 d . . .
Cl4 Cl 0.74016(11) 0.42525(13) 0.55830(14) 0.0903(12) Uani 1.0 24 d . . .
O1W O 0.6058(9) 0.4104(9) 0.6933(9) 0.139(13) Uiso 0.71(6) 24 d . . .
O2W O 0.6318(9) 0.1318(9) 0.3682(9) 0.185(15) Uiso 1.0 8 d . . .
O3W O 0.5980(6) 0.5980(6) 0.5980(6) 0.092(15) Uiso 0.66(9) 8 d . . .
O4W O 0.4782(12) 0.4188(12) 0.4900(11) 0.106(17) Uiso 0.38(6) 24 d . . .
N1 N 0.7552(3) 0.2288(3) 0.4253(4) 0.054(2) Uani 1.0 24 d . . .
N2 N 0.7436(4) 0.3142(3) 0.4278(4) 0.063(3) Uani 1.0 24 d . . .
N3 N 0.6128(4) 0.4380(4) 0.6066(4) 0.076(3) Uani 1.0 24 d . . .
N4 N 0.6474(4) 0.4007(4) 0.5380(5) 0.075(3) Uani 1.0 24 d . . .
C1 C 0.7878(4) 0.2556(4) 0.4068(4) 0.058(3) Uani 1.0 24 d . . .
C1S C 0.5875(10) 0.2387(17) 0.5248(8) 0.068(13) Uiso 0.33(3) 24 d . . .
C2 C 0.8249(5) 0.2398(6) 0.3902(4) 0.073(4) Uani 1.0 24 d . . .
C2S C 0.5867(16) 0.2496(13) 0.5282(8) 0.16(3) Uiso 0.67(3) 24 d . . .
C3 C 0.8534(7) 0.2683(8) 0.3728(6) 0.104(6) Uani 1.0 24 d . . .
C3S C 0.8015(13) 0.4455(17) 0.6501(15) 0.17(2) Uiso 0.59(2) 24 d . . .
C4 C 0.8461(7) 0.3089(6) 0.3685(5) 0.089(5) Uani 1.0 24 d . . .
C5 C 0.8087(6) 0.3263(5) 0.3835(5) 0.076(4) Uani 1.0 24 d . . .
C6 C 0.7802(5) 0.2985(5) 0.4042(4) 0.065(3) Uani 1.0 24 d . . .
C7 C 0.7101(6) 0.3408(5) 0.4001(5) 0.077(4) Uani 1.0 24 d . . .
C8 C 0.6848(4) 0.3091(4) 0.3734(5) 0.064(3) Uani 1.0 24 d . . .
C9 C 0.6483(4) 0.2941(4) 0.3881(4) 0.054(3) Uani 1.0 24 d . . .
C10 C 0.6993(4) 0.2982(5) 0.3319(5) 0.068(4) Uani 1.0 24 d . . .
C11 C 0.6216(5) 0.2674(4) 0.3646(4) 0.064(3) Uani 1.0 24 d . . .
C12 C 0.6755(4) 0.2715(4) 0.3089(4) 0.058(3) Uani 1.0 24 d . . .
C13 C 0.6353(5) 0.2560(4) 0.3234(4) 0.062(3) Uani 1.0 24 d . . .
C14 C 0.7287(4) 0.2041(4) 0.3934(4) 0.057(3) Uani 1.0 24 d . . .
C15 C 0.5867(4) 0.4065(4) 0.5851(6) 0.076(4) Uani 1.0 24 d . . .
C16 C 0.5476(5) 0.3904(6) 0.6024(7) 0.094(6) Uani 1.0 24 d . . .
C17 C 0.5256(6) 0.3606(5) 0.5808(8) 0.110(8) Uani 1.0 24 d . . .
C18 C 0.5390(6) 0.3451(6) 0.5390(11) 0.125(9) Uani 1.0 24 d . . .
C19 C 0.5805(6) 0.3612(6) 0.5246(8) 0.103(7) Uani 1.0 24 d . . .
C20 C 0.6030(5) 0.3891(5) 0.5491(7) 0.089(5) Uani 1.0 24 d . . .
C21 C 0.6506(5) 0.4191(5) 0.4936(6) 0.074(4) Uani 1.0 24 d . . .
C22 C 0.4640(4) 0.4903(5) 0.6360(4) 0.067(4) Uani 1.0 24 d . . .
C23 C 0.4966(4) 0.4998(5) 0.6660(5) 0.070(4) Uani 1.0 24 d . . .
C24 C 0.4753(4) 0.4827(4) 0.5951(4) 0.061(3) Uani 1.0 24 d . . .
C25 C 0.5385(6) 0.4981(5) 0.6517(6) 0.083(5) Uani 1.0 24 d . . .
C26 C 0.5160(5) 0.4822(5) 0.5804(5) 0.075(4) Uani 1.0 24 d . . .
C27 C 0.5484(4) 0.4883(4) 0.6119(4) 0.065(3) Uani 1.0 24 d . . .
C28 C 0.5958(4) 0.4849(5) 0.5991(6) 0.081(5) Uani 1.0 24 d . . .
H1N H 0.7686 0.2094 0.4431 0.0649 Uiso 1.0 24 calc R . .
H2 H 0.8308 0.2102 0.3906 0.0879 Uiso 1.0 24 calc R . .
H2N H 0.7543 0.3330 0.4479 0.0752 Uiso 1.0 24 calc R . .
H3 H 0.8800 0.2577 0.3633 0.1250 Uiso 1.0 24 calc R . .
H3N H 0.6125 0.4323 0.6356 0.0916 Uiso 1.0 24 calc R . .
H4 H 0.8666 0.3265 0.3551 0.1073 Uiso 1.0 24 calc R . .
H4N H 0.6623 0.3752 0.5373 0.0899 Uiso 1.0 24 calc R . .
H5 H 0.8025 0.3556 0.3800 0.0917 Uiso 1.0 24 calc R . .
H7A H 0.6908 0.3569 0.4190 0.0918 Uiso 1.0 24 calc R . .
H7B H 0.7251 0.3611 0.3815 0.0918 Uiso 1.0 24 calc R . .
H9 H 0.6399 0.3017 0.4160 0.0653 Uiso 1.0 24 calc R . .
H10 H 0.7250 0.3095 0.3209 0.0819 Uiso 1.0 24 calc R . .
H11 H 0.5954 0.2574 0.3758 0.0768 Uiso 1.0 24 calc R . .
H12 H 0.6856 0.2624 0.2820 0.0698 Uiso 1.0 24 calc R . .
H14A H 0.7083 0.1859 0.4089 0.0687 Uiso 1.0 24 calc R . .
H14B H 0.7123 0.2243 0.3758 0.0687 Uiso 1.0 24 calc R . .
H16 H 0.5373 0.4007 0.6289 0.1122 Uiso 1.0 24 calc R . .
H17 H 0.5005 0.3493 0.5932 0.1316 Uiso 1.0 24 calc R . .
H18 H 0.5223 0.3261 0.5225 0.1498 Uiso 1.0 24 calc R . .
H19 H 0.5917 0.3522 0.4981 0.1240 Uiso 1.0 24 calc R . .
H21A H 0.6806 0.4175 0.4842 0.0886 Uiso 1.0 24 calc R . .
H21B H 0.6336 0.4014 0.4740 0.0886 Uiso 1.0 24 calc R . .
H23 H 0.4901 0.5069 0.6945 0.0840 Uiso 1.0 24 calc R . .
H24 H 0.4532 0.4773 0.5753 0.0735 Uiso 1.0 24 calc R . .
H25 H 0.5607 0.5043 0.6712 0.0998 Uiso 1.0 24 calc R . .
H26 H 0.5225 0.4780 0.5513 0.0904 Uiso 1.0 24 calc R . .
H28A H 0.6128 0.5051 0.6161 0.0969 Uiso 1.0 24 calc R . .
H28B H 0.5990 0.4925 0.5688 0.0969 Uiso 1.0 24 calc R . .
H1SA H 0.6142 0.2233 0.5311 0.0815 Uiso 0.33(3) 24 calc R . .
H1SB H 0.5942 0.2692 0.5211 0.0815 Uiso 0.33(3) 24 calc R . .
H2SA H 0.6180 0.2478 0.5263 0.1913 Uiso 0.67(3) 24 calc R . .
H2SB H 0.5791 0.2761 0.5432 0.1913 Uiso 0.67(3) 24 calc R . .
H3SA H 0.8029 0.4757 0.6588 0.2067 Uiso 0.59(2) 24 calc R . .
H3SB H 0.7789 0.4420 0.6284 0.2067 Uiso 0.59(2) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.323(4) yes . .
Pd1 Cl2 2.307(4) yes . .
Pd1 N1 2.021(9) yes . .
Pd1 N2 2.053(10) yes . .
Pd2 Cl3 2.293(7) yes . .
Pd2 Cl4 2.310(4) yes . .
Pd2 N3 2.003(12) yes . .
Pd2 N4 2.007(13) yes . .
Cl1S C1S 1.78(5) yes . .
Cl1T C1S 1.78(3) yes . .
Cl2S C2S 1.78(4) yes . .
Cl2T C2S 1.78(5) yes . .
Cl3S C3S 1.79(5) yes . .
Cl3T C3S 1.77(6) yes . .
N1 C1 1.451(15) yes . .
N1 C14 1.520(15) yes . .
N2 C6 1.460(17) yes . .
N2 C7 1.604(19) yes . .
N3 C15 1.452(19) yes . .
N3 C28 1.589(19) yes . .
N4 C20 1.48(2) yes . .
N4 C21 1.52(2) yes . .
C1 C2 1.376(18) yes . .
C1 C6 1.373(18) yes . .
C2 C3 1.38(3) yes . .
C3 C4 1.31(3) yes . .
C4 C5 1.38(3) yes . .
C5 C6 1.41(2) yes . .
C7 C8 1.53(2) yes . .
C8 C9 1.326(17) yes . .
C8 C10 1.43(2) yes . .
C9 C11 1.402(17) yes . .
C10 C12 1.341(18) yes . .
C11 C13 1.413(18) yes . .
C12 C13 1.430(18) yes . .
C13 C14 1.520(17) yes . 8_645
C15 C16 1.44(2) yes . .
C15 C20 1.36(3) yes . .
C16 C17 1.35(3) yes . .
C17 C18 1.47(4) yes . .
C18 C19 1.47(3) yes . .
C19 C20 1.37(3) yes . .
C21 C22 1.492(18) yes . 3_555
C22 C23 1.428(18) yes . .
C22 C24 1.357(18) yes . .
C23 C25 1.39(2) yes . .
C24 C26 1.36(2) yes . .
C25 C27 1.33(2) yes . .
C26 C27 1.44(2) yes . .
C27 C28 1.549(19) yes . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2 H2 0.950 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .
C3 H3 0.950 no . .
C3S H3SA 0.990 no . .
C3S H3SB 0.990 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.54(12) yes . . .
Cl1 Pd1 N1 90.7(3) yes . . .
Cl1 Pd1 N2 173.9(3) yes . . .
Cl2 Pd1 N1 175.4(3) yes . . .
Cl2 Pd1 N2 92.2(3) yes . . .
N1 Pd1 N2 83.6(4) yes . . .
Cl3 Pd2 Cl4 93.37(17) yes . . .
Cl3 Pd2 N3 91.2(4) yes . . .
Cl3 Pd2 N4 175.3(4) yes . . .
Cl4 Pd2 N3 175.1(4) yes . . .
Cl4 Pd2 N4 91.1(4) yes . . .
N3 Pd2 N4 84.2(5) yes . . .
Pd1 N1 C1 108.7(7) yes . . .
Pd1 N1 C14 109.5(7) yes . . .
C1 N1 C14 114.8(10) yes . . .
Pd1 N2 C6 109.5(8) yes . . .
Pd1 N2 C7 113.7(8) yes . . .
C6 N2 C7 114.8(10) yes . . .
Pd2 N3 C15 110.0(9) yes . . .
Pd2 N3 C28 108.7(8) yes . . .
C15 N3 C28 112.0(11) yes . . .
Pd2 N4 C20 109.2(11) yes . . .
Pd2 N4 C21 117.5(9) yes . . .
C20 N4 C21 112.0(12) yes . . .
N1 C1 C2 122.9(12) yes . . .
N1 C1 C6 118.2(10) yes . . .
C2 C1 C6 118.8(12) yes . . .
Cl1S C1S Cl1T 108(3) yes . . .
C1 C2 C3 117.9(16) yes . . .
Cl2S C2S Cl2T 108(3) yes . . .
C2 C3 C4 124.1(19) yes . . .
Cl3S C3S Cl3T 101(3) yes . . .
C3 C4 C5 120.3(18) yes . . .
C4 C5 C6 116.9(15) yes . . .
N2 C6 C1 116.1(11) yes . . .
N2 C6 C5 121.8(12) yes . . .
C1 C6 C5 121.7(13) yes . . .
N2 C7 C8 107.7(10) yes . . .
C7 C8 C9 119.5(12) yes . . .
C7 C8 C10 119.6(12) yes . . .
C9 C8 C10 120.8(12) yes . . .
C8 C9 C11 123.4(12) yes . . .
C8 C10 C12 117.7(12) yes . . .
C9 C11 C13 116.9(12) yes . . .
C10 C12 C13 122.5(11) yes . . .
C11 C13 C12 118.6(11) yes . . .
C11 C13 C14 119.0(12) yes . . 8_645
C12 C13 C14 122.4(11) yes . . 8_645
N1 C14 C13 112.0(9) yes . . 5_556
N3 C15 C16 123.2(15) yes . . .
N3 C15 C20 116.8(13) yes . . .
C16 C15 C20 119.7(15) yes . . .
C15 C16 C17 119.6(19) yes . . .
C16 C17 C18 122.5(18) yes . . .
C17 C18 C19 114.6(19) yes . . .
C18 C19 C20 121(2) yes . . .
N4 C20 C15 116.8(14) yes . . .
N4 C20 C19 120.9(17) yes . . .
C15 C20 C19 122.2(16) yes . . .
N4 C21 C22 113.9(12) yes . . 3_555
C21 C22 C23 117.6(11) yes 2_555 . .
C21 C22 C24 123.7(12) yes 2_555 . .
C23 C22 C24 118.4(12) yes . . .
C22 C23 C25 117.4(13) yes . . .
C22 C24 C26 124.7(13) yes . . .
C23 C25 C27 122.3(15) yes . . .
C24 C26 C27 115.6(13) yes . . .
C25 C27 C26 121.1(14) yes . . .
C25 C27 C28 119.3(13) yes . . .
C26 C27 C28 119.6(13) yes . . .
N3 C28 C27 110.5(11) yes . . .
Pd1 N1 H1N 107.871 no . . .
C1 N1 H1N 107.873 no . . .
C14 N1 H1N 107.872 no . . .
Pd1 N2 H2N 106.063 no . . .
C6 N2 H2N 106.054 no . . .
C7 N2 H2N 106.061 no . . .
Pd2 N3 H3N 108.703 no . . .
C15 N3 H3N 108.668 no . . .
C28 N3 H3N 108.696 no . . .
Pd2 N4 H4N 105.789 no . . .
C20 N4 H4N 105.765 no . . .
C21 N4 H4N 105.781 no . . .
Cl1S C1S H1SA 110.162 no . . .
Cl1S C1S H1SB 110.151 no . . .
Cl1T C1S H1SA 110.155 no . . .
Cl1T C1S H1SB 110.155 no . . .
H1SA C1S H1SB 108.482 no . . .
C1 C2 H2 121.037 no . . .
C3 C2 H2 121.052 no . . .
Cl2S C2S H2SA 110.011 no . . .
Cl2S C2S H2SB 110.036 no . . .
Cl2T C2S H2SA 110.020 no . . .
Cl2T C2S H2SB 109.999 no . . .
H2SA C2S H2SB 108.376 no . . .
C2 C3 H3 117.918 no . . .
C4 C3 H3 117.942 no . . .
Cl3S C3S H3SA 111.645 no . . .
Cl3S C3S H3SB 111.679 no . . .
Cl3T C3S H3SA 111.651 no . . .
Cl3T C3S H3SB 111.645 no . . .
H3SA C3S H3SB 109.431 no . . .
C3 C4 H4 119.837 no . . .
C5 C4 H4 119.860 no . . .
C4 C5 H5 121.561 no . . .
C6 C5 H5 121.529 no . . .
N2 C7 H7A 110.190 no . . .
N2 C7 H7B 110.179 no . . .
C8 C7 H7A 110.168 no . . .
C8 C7 H7B 110.149 no . . .
H7A C7 H7B 108.483 no . . .
C8 C9 H9 118.289 no . . .
C11 C9 H9 118.283 no . . .
C8 C10 H10 121.183 no . . .
C12 C10 H10 121.166 no . . .
C9 C11 H11 121.584 no . . .
C13 C11 H11 121.556 no . . .
C10 C12 H12 118.703 no . . .
C13 C12 H12 118.753 no . . .
N1 C14 H14A 109.203 no . . .
N1 C14 H14B 109.208 no . . .
C13 C14 H14A 109.197 no 5_556 . .
C13 C14 H14B 109.213 no 5_556 . .
H14A C14 H14B 107.901 no . . .
C15 C16 H16 120.216 no . . .
C17 C16 H16 120.232 no . . .
C16 C17 H17 118.742 no . . .
C18 C17 H17 118.772 no . . .
C17 C18 H18 122.706 no . . .
C19 C18 H18 122.723 no . . .
C18 C19 H19 119.694 no . . .
C20 C19 H19 119.708 no . . .
N4 C21 H21A 108.773 no . . .
N4 C21 H21B 108.768 no . . .
C22 C21 H21A 108.772 no 3_555 . .
C22 C21 H21B 108.780 no 3_555 . .
H21A C21 H21B 107.666 no . . .
C22 C23 H23 121.276 no . . .
C25 C23 H23 121.285 no . . .
C22 C24 H24 117.631 no . . .
C26 C24 H24 117.632 no . . .
C23 C25 H25 118.827 no . . .
C27 C25 H25 118.837 no . . .
C24 C26 H26 122.190 no . . .
C27 C26 H26 122.181 no . . .
N3 C28 H28A 109.553 no . . .
N3 C28 H28B 109.563 no . . .
C27 C28 H28A 109.569 no . . .
C27 C28 H28B 109.554 no . . .
H28A C28 H28B 108.097 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.1(5) no . . . .
Cl1 Pd1 N1 C14 68.7(5) no . . . .
Cl2 Pd1 N2 C6 166.5(6) no . . . .
Cl2 Pd1 N2 C7 -63.7(6) no . . . .
N1 Pd1 N2 C6 -11.7(6) no . . . .
N1 Pd1 N2 C7 118.1(6) no . . . .
N2 Pd1 N1 C1 17.0(6) no . . . .
N2 Pd1 N1 C14 -109.1(6) no . . . .
Cl3 Pd2 N3 C15 -163.1(7) no . . . .
Cl3 Pd2 N3 C28 73.9(7) no . . . .
Cl4 Pd2 N4 C20 165.8(6) no . . . .
Cl4 Pd2 N4 C21 -65.4(7) no . . . .
N3 Pd2 N4 C20 -12.5(7) no . . . .
N3 Pd2 N4 C21 116.3(8) no . . . .
N4 Pd2 N3 C15 15.8(7) no . . . .
N4 Pd2 N3 C28 -107.2(7) no . . . .
Pd1 N1 C1 C2 162.0(8) no . . . .
Pd1 N1 C1 C6 -20.7(12) no . . . .
Pd1 N1 C14 C13 179.1(6) no . . . 5_556
C1 N1 C14 C13 56.5(11) no . . . 5_556
C14 N1 C1 C2 -75.0(12) no . . . .
C14 N1 C1 C6 102.3(11) no . . . .
Pd1 N2 C6 C1 3.6(12) no . . . .
Pd1 N2 C6 C5 -170.0(8) no . . . .
Pd1 N2 C7 C8 -51.7(11) no . . . .
C6 N2 C7 C8 75.5(13) no . . . .
C7 N2 C6 C1 -125.6(11) no . . . .
C7 N2 C6 C5 60.8(14) no . . . .
Pd2 N3 C15 C16 157.1(9) no . . . .
Pd2 N3 C15 C20 -16.5(14) no . . . .
Pd2 N3 C28 C27 176.1(8) no . . . .
C15 N3 C28 C27 54.4(16) no . . . .
C28 N3 C15 C16 -81.9(15) no . . . .
C28 N3 C15 C20 104.5(13) no . . . .
Pd2 N4 C20 C15 7.0(16) no . . . .
Pd2 N4 C20 C19 -170.9(11) no . . . .
Pd2 N4 C21 C22 -50.8(13) no . . . 3_555
C20 N4 C21 C22 76.7(13) no . . . 3_555
C21 N4 C20 C15 -124.8(14) no . . . .
C21 N4 C20 C19 57.3(17) no . . . .
N1 C1 C2 C3 179.1(10) no . . . .
N1 C1 C6 N2 11.5(16) no . . . .
N1 C1 C6 C5 -174.8(9) no . . . .
C2 C1 C6 N2 -171.1(10) no . . . .
C2 C1 C6 C5 2.6(18) no . . . .
C6 C1 C2 C3 1.9(17) no . . . .
C1 C2 C3 C4 -5(3) no . . . .
C2 C3 C4 C5 3(3) no . . . .
C3 C4 C5 C6 2(3) no . . . .
C4 C5 C6 N2 168.9(12) no . . . .
C4 C5 C6 C1 -4(2) no . . . .
N2 C7 C8 C9 92.9(13) no . . . .
N2 C7 C8 C10 -90.8(12) no . . . .
C7 C8 C9 C11 175.3(10) no . . . .
C7 C8 C10 C12 -177.9(11) no . . . .
C9 C8 C10 C12 -1.7(19) no . . . .
C10 C8 C9 C11 -0.9(18) no . . . .
C8 C9 C11 C13 1.0(18) no . . . .
C8 C10 C12 C13 4.1(19) no . . . .
C9 C11 C13 C12 1.3(17) no . . . .
C9 C11 C13 C14 -177.3(10) no . . . 8_645
C10 C12 C13 C11 -4.0(18) no . . . .
C10 C12 C13 C14 174.6(11) no . . . 8_645
C11 C13 C14 N1 86.2(13) no . . 8_645 8_645
C12 C13 C14 N1 -92.4(13) no . . 8_645 8_645
N3 C15 C16 C17 -178.9(13) no . . . .
N3 C15 C20 N4 6(2) no . . . .
N3 C15 C20 C19 -175.8(12) no . . . .
C16 C15 C20 N4 -167.5(13) no . . . .
C16 C15 C20 C19 10(3) no . . . .
C20 C15 C16 C17 -5(3) no . . . .
C15 C16 C17 C18 -3(3) no . . . .
C16 C17 C18 C19 6(3) no . . . .
C17 C18 C19 C20 -1(3) no . . . .
C18 C19 C20 N4 171.0(15) no . . . .
C18 C19 C20 C15 -7(3) no . . . .
N4 C21 C22 C23 85.7(14) no . . 3_555 3_555
N4 C21 C22 C24 -88.0(16) no . . 3_555 3_555
C21 C22 C23 C25 -177.7(12) no 2_555 . . .
C21 C22 C24 C26 175.6(12) no 2_555 . . .
C23 C22 C24 C26 2(2) no . . . .
C24 C22 C23 C25 -4(2) no . . . .
C22 C23 C25 C27 0(2) no . . . .
C22 C24 C26 C27 3.0(19) no . . . .
C23 C25 C27 C26 5(2) no . . . .
C23 C25 C27 C28 -176.9(12) no . . . .
C24 C26 C27 C25 -6.6(18) no . . . .
C24 C26 C27 C28 175.4(10) no . . . .
C25 C27 C28 N3 88.9(15) no . . . .
C26 C27 C28 N3 -93.1(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C8 3.259(13) no . .
Pd1 C9 3.287(12) no . .
Pd2 C22 3.354(15) no . 3_555
Pd2 C23 3.350(15) no . 3_555
Cl1 C14 3.402(13) no . .
Cl2 C7 3.497(14) no . .
Cl3 C28 3.490(15) no . .
Cl4 C21 3.484(15) no . .
N1 C11 3.314(16) no . 5_556
N1 C12 3.428(16) no . 5_556
N2 C9 3.311(15) no . .
N2 C10 3.366(18) no . .
N3 C25 3.33(2) no . .
N3 C26 3.450(19) no . .
N4 C23 3.306(17) no . 3_555
N4 C24 3.357(17) no . 3_555
C1 C4 2.76(3) no . .
C1 C12 3.332(17) no . 5_556
C1 C13 2.993(17) no . 5_556
C2 C5 2.78(3) no . .
C2 C12 3.077(19) no . 5_556
C2 C13 3.05(2) no . 5_556
C2 C14 3.234(18) no . .
C3 C6 2.68(3) no . .
C5 C7 3.18(3) no . .
C6 C8 3.176(19) no . .
C6 C10 3.416(19) no . .
C6 C14 3.403(18) no . .
C8 C13 2.775(18) no . .
C9 C12 2.730(17) no . .
C10 C11 2.830(19) no . .
C15 C18 2.85(3) no . .
C15 C21 3.54(3) no . .
C15 C26 3.26(2) no . .
C15 C27 2.967(19) no . .
C16 C19 2.82(3) no . .
C16 C26 3.13(3) no . .
C16 C27 3.10(3) no . .
C16 C28 3.34(3) no . .
C17 C20 2.78(3) no . .
C19 C21 3.03(3) no . .
C20 C22 3.17(3) no . 3_555
C20 C24 3.43(3) no . 3_555
C20 C28 3.41(3) no . .
C22 C27 2.766(18) no . .
C23 C26 2.82(2) no . .
C24 C25 2.72(2) no . .
Pd1 Pd1 3.2074(14) no . 24_656
Pd2 C5 3.587(16) no . 24_656
Cl1 N1 3.192(10) no . 24_656
Cl1 C1 3.593(12) no . 24_656
Cl1 C1S 3.49(4) no . .
Cl1T Cl1T 3.39(3) no . 22_655
Cl2 N2 3.360(11) no . 24_656
Cl2 N4 3.174(12) no . .
Cl2 C1 3.557(12) no . 24_656
Cl2 C2S 3.53(5) no . .
Cl2 C6 3.289(13) no . 24_656
Cl2 C19 3.481(18) no . .
Cl2 C21 3.500(14) no . .
Cl3 C3S 3.41(4) no . .
Cl3S C7 3.476(19) no . 24_656
Cl4 N2 3.561(11) no . 24_656
Cl4 C3S 3.53(5) no . .
Cl4 C7 3.355(15) no . 24_656
O1W N3 2.87(3) no . .
O1W C15 3.46(4) no . .
O1W C16 3.46(4) no . .
O3W C28 3.56(3) no . .
O3W C28 3.56(3) no . 2_555
O3W C28 3.56(3) no . 3_555
O4W O4W 2.94(5) no . 2_555
O4W O4W 2.94(5) no . 3_555
O4W C18 3.38(5) no . .
N1 Cl1 3.192(10) no . 24_656
N2 Cl2 3.360(11) no . 24_656
N2 Cl4 3.561(11) no . 24_656
N3 O1W 2.87(3) no . .
N4 Cl2 3.174(12) no . .
C1 Cl1 3.593(12) no . 24_656
C1 Cl2 3.557(12) no . 24_656
C1S Cl1 3.49(4) no . .
C2S Cl2 3.53(5) no . .
C2S C18 3.38(5) no . .
C2S C19 3.52(5) no . .
C3S Cl3 3.41(4) no . .
C3S Cl4 3.53(5) no . .
C5 Pd2 3.587(16) no . 24_656
C6 Cl2 3.289(13) no . 24_656
C7 Cl3S 3.476(19) no . 24_656
C7 Cl4 3.355(15) no . 24_656
C15 O1W 3.46(4) no . .
C16 O1W 3.46(4) no . .
C18 O4W 3.38(5) no . .
C18 C2S 3.38(5) no . .
C19 Cl2 3.481(18) no . .
C19 C2S 3.52(5) no . .
C21 Cl2 3.500(14) no . .
C28 O3W 3.56(3) no . .
Pd1 H7A 3.2850 no . .
Pd1 H9 3.0359 no . .
Pd1 H14A 3.0105 no . .
Pd1 H14B 2.9938 no . .
Pd2 H21A 3.2524 no . .
Pd2 H23 3.1169 no . 3_555
Pd2 H28A 3.0731 no . .
Pd2 H28B 3.0058 no . .
Cl1 H1N 2.9844 no . .
Cl1 H14A 2.8097 no . .
Cl2 H2N 3.0589 no . .
Cl2 H7A 3.0108 no . .
Cl2 H9 2.9481 no . .
Cl3 H3N 2.9437 no . .
Cl3 H28A 2.9617 no . .
Cl4 H4N 2.9879 no . .
Cl4 H21A 3.0044 no . .
Cl4 H23 2.9755 no . 3_555
N1 H2 2.6844 no . .
N1 H2N 3.3580 no . .
N1 H11 3.3608 no . 5_556
N1 H12 3.5180 no . 5_556
N2 H1N 3.4288 no . .
N2 H5 2.7227 no . .
N2 H9 3.3086 no . .
N2 H10 3.4216 no . .
N2 H14B 3.4172 no . .
N3 H4N 3.3323 no . .
N3 H16 2.7438 no . .
N3 H25 3.3443 no . .
N3 H26 3.5636 no . .
N4 H3N 3.4121 no . .
N4 H19 2.6433 no . .
N4 H23 3.3314 no . 3_555
N4 H24 3.3982 no . 3_555
N4 H28B 3.4100 no . .
C1 H2N 2.9554 no . .
C1 H3 3.2124 no . .
C1 H5 3.2929 no . .
C1 H12 3.2423 no . 5_556
C1 H14A 3.3306 no . .
C1 H14B 2.7531 no . .
C2 H1N 2.6169 no . .
C2 H4 3.2246 no . .
C2 H12 3.1703 no . 5_556
C3 H5 3.1925 no . .
C4 H2 3.2210 no . .
C5 H2N 2.6658 no . .
C5 H3 3.1811 no . .
C5 H7B 2.8523 no . .
C5 H10 3.3338 no . .
C6 H1N 3.0846 no . .
C6 H2 3.2332 no . .
C6 H4 3.2510 no . .
C6 H7A 3.3954 no . .
C6 H7B 2.7211 no . .
C6 H10 3.1654 no . .
C6 H14B 3.2920 no . .
C7 H5 3.0151 no . .
C7 H9 2.5777 no . .
C7 H10 2.7234 no . .
C8 H2N 3.2971 no . .
C8 H11 3.2535 no . .
C8 H12 3.2318 no . .
C8 H14B 2.8109 no . .
C9 H2 3.5268 no . 8_645
C9 H7A 2.5789 no . .
C9 H7B 3.2178 no . .
C9 H10 3.2496 no . .
C9 H14B 3.0061 no . .
C10 H2 3.2929 no . 8_645
C10 H7A 3.3180 no . .
C10 H7B 2.6495 no . .
C10 H9 3.2468 no . .
C10 H12 3.2618 no . 5_556
C10 H14B 2.7399 no . .
C11 H1N 3.0930 no . 8_645
C11 H2 3.1142 no . 8_645
C11 H12 3.2958 no . .
C11 H14A 2.6283 no . 8_645
C11 H14B 3.1829 no . .
C11 H14B 3.2950 no . 8_645
C12 H2 2.8629 no . 8_645
C12 H11 3.3157 no . .
C12 H12 3.2195 no . 5_556
C12 H14A 3.3221 no . 8_645
C12 H14B 2.8262 no . .
C12 H14B 2.6790 no . 8_645
C13 H1N 2.7040 no . 8_645
C13 H2 2.7101 no . 8_645
C13 H9 3.2557 no . .
C13 H10 3.2921 no . .
C13 H14B 3.0978 no . .
C14 H2 3.2229 no . .
C14 H11 2.6979 no . 5_556
C14 H12 2.7411 no . 5_556
C15 H4N 2.9845 no . .
C15 H17 3.2692 no . .
C15 H19 3.2354 no . .
C15 H26 3.2086 no . .
C15 H28A 3.3563 no . .
C15 H28B 2.7849 no . .
C16 H3N 2.6482 no . .
C16 H18 3.3263 no . .
C16 H26 3.2911 no . .
C17 H19 3.3451 no . .
C18 H16 3.3285 no . .
C19 H4N 2.6451 no . .
C19 H17 3.3385 no . .
C19 H21B 2.6326 no . .
C19 H24 3.2611 no . 3_555
C20 H3N 3.0594 no . .
C20 H16 3.2759 no . .
C20 H18 3.3315 no . .
C20 H21A 3.3085 no . .
C20 H21B 2.5811 no . .
C20 H24 3.1531 no . 3_555
C20 H28B 3.3176 no . .
C21 H19 2.8119 no . .
C21 H23 2.6623 no . 3_555
C21 H24 2.6561 no . 3_555
C22 H4N 3.2707 no . 2_555
C22 H25 3.2723 no . .
C22 H26 3.2667 no . .
C22 H28B 2.8766 no . 2_555
C23 H16 3.5700 no . .
C23 H21A 2.5820 no . 2_555
C23 H21B 3.2713 no . 2_555
C23 H24 3.2458 no . .
C23 H28B 3.0307 no . 2_555
C24 H16 3.4085 no . .
C24 H21A 3.2502 no . 2_555
C24 H21B 2.6376 no . 2_555
C24 H23 3.2570 no . .
C24 H26 3.1459 no . 2_555
C24 H28B 2.7684 no . 2_555
C25 H3N 3.1594 no . .
C25 H16 3.1539 no . .
C25 H26 3.2655 no . .
C25 H28A 2.6038 no . .
C25 H28B 3.2392 no . .
C25 H28B 3.1295 no . 2_555
C26 H16 3.0602 no . .
C26 H25 3.2613 no . .
C26 H26 3.0810 no . 2_555
C26 H28A 3.3278 no . .
C26 H28B 2.6600 no . .
C26 H28B 2.8859 no . 2_555
C27 H3N 2.7806 no . .
C27 H16 2.8334 no . .
C27 H23 3.2385 no . .
C27 H24 3.2328 no . .
C27 H28B 3.1113 no . 2_555
C28 H16 3.3639 no . .
C28 H25 2.5972 no . .
C28 H26 2.7627 no . .
H1N H2 2.5638 no . .
H1N H11 2.9642 no . 5_556
H1N H14A 2.3035 no . .
H1N H14B 2.8016 no . .
H2 H3 2.3179 no . .
H2 H11 3.5903 no . 5_556
H2 H12 3.2366 no . 5_556
H2N H5 2.7176 no . .
H2N H7A 2.3227 no . .
H2N H7B 2.4499 no . .
H3 H4 2.2249 no . .
H3N H16 2.5784 no . .
H3N H25 3.0080 no . .
H3N H28A 2.3728 no . .
H3N H28B 2.8645 no . .
H4 H5 2.3512 no . .
H4N H19 2.6458 no . .
H4N H21A 2.2144 no . .
H4N H21B 2.3393 no . .
H5 H7B 2.4426 no . .
H5 H10 3.3950 no . .
H7A H9 2.3653 no . .
H7A H10 3.5960 no . .
H7B H9 3.4473 no . .
H7B H10 2.5057 no . .
H9 H11 2.3495 no . .
H9 H14B 3.5704 no . .
H10 H12 2.2897 no . .
H10 H12 3.1214 no . 5_556
H10 H14B 3.2196 no . .
H11 H14A 2.4871 no . 8_645
H11 H14B 3.5755 no . 8_645
H12 H12 2.9735 no . 5_556
H12 H12 2.9735 no . 8_645
H12 H14A 3.5752 no . 8_645
H12 H14B 3.2968 no . .
H12 H14B 2.5053 no . 8_645
H16 H17 2.2845 no . .
H16 H26 3.4818 no . .
H17 H18 2.4403 no . .
H18 H19 2.4572 no . .
H19 H21A 3.5021 no . .
H19 H21B 2.1714 no . .
H19 H24 3.2891 no . 3_555
H21A H23 2.4353 no . 3_555
H21A H24 3.5096 no . 3_555
H21B H23 3.5447 no . 3_555
H21B H24 2.4586 no . 3_555
H23 H25 2.3452 no . .
H23 H28B 3.5852 no . 2_555
H24 H26 2.3122 no . .
H24 H26 2.9652 no . 2_555
H24 H28B 3.2237 no . 2_555
H25 H28A 2.3862 no . .
H25 H28B 3.4632 no . .
H26 H26 2.8478 no . 2_555
H26 H26 2.8478 no . 3_555
H26 H28B 2.5127 no . .
H26 H28B 3.3650 no . 2_555
Pd1 H1N 3.5154 no . 24_656
Pd2 H5 2.8148 no . 24_656
Cl1 H1N 2.4095 no . 24_656
Cl1 H1SA 2.6832 no . .
Cl1 H2SA 2.7929 no . .
Cl1S H11 3.5823 no . .
Cl1S H18 3.3566 no . 22_655
Cl1T H3 3.1980 no . 24_656
Cl1T H17 3.1298 no . 22_655
Cl1T H18 3.4046 no . .
Cl1T H18 3.2544 no . 22_655
Cl2 H2N 2.7846 no . 24_656
Cl2 H4N 2.3475 no . .
Cl2 H19 2.9641 no . .
Cl2 H21A 3.3929 no . .
Cl2 H21B 3.2604 no . .
Cl2 H1SA 3.5172 no . .
Cl2 H1SB 2.9716 no . .
Cl2 H2SA 2.8227 no . .
Cl2 H2SB 3.5098 no . .
Cl2S H9 3.4581 no . .
Cl2S H11 3.3186 no . .
Cl2S H18 3.1071 no . .
Cl2S H19 3.4111 no . .
Cl2T H3 3.4685 no . 24_656
Cl2T H17 2.9519 no . 22_655
Cl2T H18 3.1463 no . 22_655
Cl3 H3SA 3.3852 no . .
Cl3 H3SB 2.8010 no . .
Cl3S H7A 3.0205 no . 24_656
Cl3S H7B 3.2064 no . 24_656
Cl3S H17 2.9663 no . 20_656
Cl3S H21B 3.4440 no . 24_656
Cl3T H3 3.1373 no . 15_545
Cl3T H7B 2.9194 no . 24_656
Cl3T H10 3.2999 no . 24_656
Cl4 H2N 2.9167 no . 24_656
Cl4 H5 3.2225 no . 24_656
Cl4 H7A 3.1427 no . 24_656
Cl4 H7B 2.9791 no . 24_656
Cl4 H21A 2.8424 no . 24_656
Cl4 H23 3.5515 no . 20_656
Cl4 H3SB 2.5778 no . .
O1W H3N 1.9562 no . .
O1W H4 3.1710 no . 24_656
O1W H16 2.9794 no . .
O1W H25 3.3553 no . .
O2W H14A 3.2172 no . .
O2W H14A 3.2172 no . 5_556
O2W H14A 3.2172 no . 8_645
O3W H28A 3.0165 no . .
O3W H28A 3.0165 no . 2_555
O3W H28A 3.0165 no . 3_555
O3W H28B 3.4466 no . .
O3W H28B 3.4466 no . 2_555
O3W H28B 3.4466 no . 3_555
O4W H18 3.3923 no . .
O4W H24 3.3521 no . .
O4W H24 3.2675 no . 3_555
O4W H26 3.0263 no . .
N4 H5 3.3415 no . 24_656
C1S H18 3.4349 no . .
C2 H1SA 3.1787 no . 24_656
C2 H2SA 3.1955 no . 24_656
C2S H3 3.5862 no . 24_656
C2S H18 3.1533 no . .
C2S H19 3.3694 no . .
C3 H1SA 3.4971 no . 24_656
C3 H2SA 3.3660 no . 24_656
C3 H2SB 3.4021 no . 24_656
C3S H7A 3.5454 no . 24_656
C3S H7B 2.9590 no . 24_656
C5 H4N 3.0696 no . 24_656
C6 H4N 3.5371 no . 24_656
C7 H3SB 3.3300 no . 24_656
C15 H4 3.4704 no . 24_656
C17 H2SB 3.3657 no . .
C18 H1SB 3.0089 no . .
C18 H2SB 2.5152 no . .
C19 H1SB 2.9339 no . .
C19 H2SB 2.7438 no . .
C21 H7A 3.3102 no . .
H1N Pd1 3.5154 no . 24_656
H1N Cl1 2.4095 no . 24_656
H2 H1SA 3.0413 no . 24_656
H2 H2SA 3.2922 no . 24_656
H2N Cl2 2.7846 no . 24_656
H2N Cl4 2.9167 no . 24_656
H2N H2N 3.2915 no . 24_656
H2N H4N 2.9802 no . 24_656
H3 Cl1T 3.1980 no . 24_656
H3 Cl2T 3.4685 no . 24_656
H3 Cl3T 3.1373 no . 14_544
H3 C2S 3.5862 no . 24_656
H3 H1SA 3.5055 no . 24_656
H3 H2SA 3.4926 no . 24_656
H3 H2SB 3.2663 no . 24_656
H3N O1W 1.9562 no . .
H3N H4 3.4095 no . 24_656
H4 O1W 3.1710 no . 24_656
H4 C15 3.4704 no . 24_656
H4 H3N 3.4095 no . 24_656
H4N Cl2 2.3475 no . .
H4N C5 3.0696 no . 24_656
H4N C6 3.5371 no . 24_656
H4N H2N 2.9802 no . 24_656
H4N H5 2.8953 no . 24_656
H5 Pd2 2.8148 no . 24_656
H5 Cl4 3.2225 no . 24_656
H5 N4 3.3415 no . 24_656
H5 H4N 2.8953 no . 24_656
H7A Cl3S 3.0205 no . 24_656
H7A Cl4 3.1427 no . 24_656
H7A C3S 3.5454 no . 24_656
H7A C21 3.3102 no . .
H7A H21A 2.8220 no . .
H7A H21B 2.8669 no . .
H7A H3SB 3.2114 no . 24_656
H7B Cl3S 3.2064 no . 24_656
H7B Cl3T 2.9194 no . 24_656
H7B Cl4 2.9791 no . 24_656
H7B C3S 2.9590 no . 24_656
H7B H3SB 2.5692 no . 24_656
H9 Cl2S 3.4581 no . .
H9 H19 3.3932 no . .
H10 Cl3T 3.2999 no . 24_656
H11 Cl1S 3.5823 no . .
H11 Cl2S 3.3186 no . .
H14A O2W 3.2172 no . .
H16 O1W 2.9794 no . .
H16 H3SA 3.4476 no . 17_566
H17 Cl1T 3.1298 no . 22_655
H17 Cl2T 2.9519 no . 22_655
H17 Cl3S 2.9663 no . 17_566
H17 H3SA 3.3746 no . 17_566
H18 Cl1S 3.3566 no . 22_655
H18 Cl1T 3.4046 no . .
H18 Cl1T 3.2544 no . 22_655
H18 Cl2S 3.1071 no . .
H18 Cl2T 3.1463 no . 22_655
H18 O4W 3.3923 no . .
H18 C1S 3.4349 no . .
H18 C2S 3.1533 no . .
H18 H1SB 2.8884 no . .
H18 H2SB 2.4699 no . .
H19 Cl2 2.9641 no . .
H19 Cl2S 3.4111 no . .
H19 C2S 3.3694 no . .
H19 H9 3.3932 no . .
H19 H1SB 2.7140 no . .
H19 H2SA 3.5026 no . .
H19 H2SB 2.8126 no . .
H21A Cl2 3.3929 no . .
H21A Cl4 2.8424 no . 24_656
H21A H7A 2.8220 no . .
H21B Cl2 3.2604 no . .
H21B Cl3S 3.4440 no . 24_656
H21B H7A 2.8669 no . .
H23 Cl4 3.5515 no . 17_566
H23 H23 3.5203 no . 16_566
H24 O4W 3.3521 no . .
H24 O4W 3.2675 no . 2_555
H25 O1W 3.3553 no . .
H26 O4W 3.0263 no . .
H28A O3W 3.0165 no . .
H28B O3W 3.4466 no . .
H1SA Cl1 2.6832 no . .
H1SA Cl2 3.5172 no . .
H1SA C2 3.1787 no . 24_656
H1SA C3 3.4971 no . 24_656
H1SA H2 3.0413 no . 24_656
H1SA H3 3.5055 no . 24_656
H1SB Cl2 2.9716 no . .
H1SB C18 3.0089 no . .
H1SB C19 2.9339 no . .
H1SB H18 2.8884 no . .
H1SB H19 2.7140 no . .
H2SA Cl1 2.7929 no . .
H2SA Cl2 2.8227 no . .
H2SA C2 3.1955 no . 24_656
H2SA C3 3.3660 no . 24_656
H2SA H2 3.2922 no . 24_656
H2SA H3 3.4926 no . 24_656
H2SA H19 3.5026 no . .
H2SB Cl2 3.5098 no . .
H2SB C3 3.4021 no . 24_656
H2SB C17 3.3657 no . .
H2SB C18 2.5152 no . .
H2SB C19 2.7438 no . .
H2SB H3 3.2663 no . 24_656
H2SB H18 2.4699 no . .
H2SB H19 2.8126 no . .
H3SA Cl3 3.3852 no . .
H3SA H16 3.4476 no . 20_656
H3SA H17 3.3746 no . 20_656
H3SB Cl3 2.8010 no . .
H3SB Cl4 2.5778 no . .
H3SB C7 3.3300 no . 24_656
H3SB H7A 3.2114 no . 24_656
H3SB H7B 2.5692 no . 24_656

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . . 24_656 3.192(10) 0.930 2.410 141.8 no
N3 H3N O1W . . . 2.87(3) 0.930 1.956 168.8 no
N4 H4N Cl2 . . . 3.174(12) 0.930 2.347 147.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_M-MMF-2
_database_code_depnum_ccdc_archive 'CCDC 989063'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.81 H104.70 Cl21.61 N12 O5.54 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.81(C H2 Cl2), 5.52(H2 O)'
_chemical_formula_weight         2833.48
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.3834(10)
_cell_length_b                   31.3834(10)
_cell_length_c                   31.3834(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30909.9(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    92359
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    95
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11274.00
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.761

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      95
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            142621
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (0-10 -100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located. 
;
_reflns_number_total             11829
_reflns_number_gt                10202
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2381
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11829
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1896P)²+8.0152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.020
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5594 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(7)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.71154(2) 0.48461(2) 0.53328(2) 0.05183(18) Uani 1.0 24 d . . .
Pd2 Pd 0.83562(3) 0.31555(3) 0.57710(2) 0.0712(3) Uani 1.0 24 d . . .
Cl1 Cl 0.75169(8) 0.43848(8) 0.57376(8) 0.0672(6) Uani 1.0 24 d . . .
Cl1S Cl 0.8163(4) 0.5194(5) 0.6988(4) 0.116(6) Uiso 0.40(3) 24 d . . .
Cl1T Cl 0.7252(4) 0.4999(5) 0.6847(5) 0.103(5) Uiso 0.40(3) 24 d . . .
Cl2 Cl 0.74376(8) 0.54503(8) 0.56141(7) 0.0622(5) Uani 1.0 24 d . . .
Cl2S Cl 0.8040(7) 0.5448(8) 0.6824(8) 0.217(9) Uiso 0.60(3) 24 d . . .
Cl2T Cl 0.7277(11) 0.5042(14) 0.6864(14) 0.29(2) Uiso 0.60(3) 24 d . . .
Cl3 Cl 0.80847(11) 0.32452(10) 0.50964(8) 0.0828(9) Uani 1.0 24 d . . .
Cl3S Cl 0.6166(4) 0.3253(4) 0.6018(4) 0.128(4) Uiso 0.602(19) 24 d . . .
Cl3T Cl 0.5546(7) 0.3380(8) 0.5424(7) 0.226(9) Uiso 0.602(19) 24 d . . .
Cl4 Cl 0.89294(15) 0.2773(3) 0.55310(13) 0.131(2) Uani 1.0 24 d . . .
O1W O 0.9423(7) 0.3389(7) 0.6435(7) 0.133(10) Uiso 0.76(6) 24 d . . .
O2W O 0.6176(8) 0.6176(8) 0.6176(8) 0.171(13) Uiso 1.0 8 d . . .
O3W O 0.5124(8) 0.4609(8) 0.4460(8) 0.108(11) Uiso 0.52(6) 24 d . . .
O4W O 0.8483(5) 0.1517(5) 0.6517(5) 0.091(11) Uiso 0.68(8) 8 d . . .
N1 N 0.6778(3) 0.4355(3) 0.5075(3) 0.0565(16) Uani 1.0 24 d . . .
N2 N 0.6747(3) 0.5217(2) 0.4945(2) 0.0495(15) Uani 1.0 24 d . . .
N3 N 0.7872(4) 0.3493(3) 0.6032(3) 0.067(2) Uani 1.0 24 d . . .
N4 N 0.8569(4) 0.3110(4) 0.6385(3) 0.073(3) Uani 1.0 24 d . . .
C1 C 0.6541(3) 0.4513(3) 0.4700(3) 0.0562(19) Uani 1.0 24 d . . .
C1S C 0.7754(6) 0.5106(11) 0.6611(7) 0.063(7) Uiso 0.40(3) 24 d . . .
C2 C 0.6334(4) 0.4235(4) 0.4410(4) 0.072(3) Uani 1.0 24 d . . .
C2S C 0.7799(12) 0.4966(12) 0.6641(18) 0.15(2) Uiso 0.60(3) 24 d . . .
C3 C 0.6186(5) 0.4416(5) 0.4044(5) 0.086(4) Uani 1.0 24 d . . .
C3S C 0.6000(14) 0.3057(17) 0.5507(12) 0.18(2) Uiso 0.602(19) 24 d . . .
C4 C 0.6232(4) 0.4827(6) 0.3945(4) 0.084(4) Uani 1.0 24 d . . .
C5 C 0.6410(4) 0.5111(4) 0.4244(4) 0.069(3) Uani 1.0 24 d . . .
C6 C 0.6558(3) 0.4945(4) 0.4615(3) 0.058(2) Uani 1.0 24 d . . .
C7 C 0.6432(3) 0.5458(3) 0.5211(3) 0.0539(19) Uani 1.0 24 d . . .
C8 C 0.6144(3) 0.5734(3) 0.4950(3) 0.057(2) Uani 1.0 24 d . . .
C9 C 0.6281(3) 0.6145(3) 0.4824(3) 0.0577(19) Uani 1.0 24 d . . .
C10 C 0.5749(3) 0.5587(3) 0.4797(3) 0.0558(18) Uani 1.0 24 d . . .
C11 C 0.6023(3) 0.6385(4) 0.4562(3) 0.058(2) Uani 1.0 24 d . . .
C12 C 0.5512(3) 0.5819(4) 0.4519(3) 0.059(2) Uani 1.0 24 d . . .
C13 C 0.5645(3) 0.6234(4) 0.4397(3) 0.058(2) Uani 1.0 24 d . . .
C14 C 0.6501(4) 0.4102(4) 0.5394(4) 0.070(3) Uani 1.0 24 d . . .
C15 C 0.7986(5) 0.3617(4) 0.6476(4) 0.080(4) Uani 1.0 24 d . . .
C16 C 0.7755(7) 0.3887(5) 0.6704(5) 0.104(6) Uani 1.0 24 d . . .
C17 C 0.7879(8) 0.4036(5) 0.7108(5) 0.109(6) Uani 1.0 24 d . . .
C18 C 0.8303(7) 0.3896(4) 0.7244(4) 0.101(6) Uani 1.0 24 d . . .
C19 C 0.8529(5) 0.3591(5) 0.7025(4) 0.082(4) Uani 1.0 24 d . . .
C20 C 0.8355(5) 0.3436(4) 0.6635(4) 0.073(3) Uani 1.0 24 d . . .
C21 C 0.8491(5) 0.2655(4) 0.6547(4) 0.073(3) Uani 1.0 24 d . . .
C22 C 0.8615(4) 0.2615(4) 0.7008(3) 0.061(3) Uani 1.0 24 d . . .
C23 C 0.9028(4) 0.2514(4) 0.7104(4) 0.071(3) Uani 1.0 24 d . . .
C24 C 0.8302(4) 0.2682(4) 0.7333(4) 0.065(3) Uani 1.0 24 d . . .
C25 C 0.9163(4) 0.2504(4) 0.7530(4) 0.067(3) Uani 1.0 24 d . . .
C26 C 0.8448(4) 0.2676(4) 0.7750(4) 0.065(3) Uani 1.0 24 d . . .
C27 C 0.8865(4) 0.2595(4) 0.7857(4) 0.065(3) Uani 1.0 24 d . . .
C28 C 0.7420(4) 0.3315(4) 0.5991(4) 0.069(3) Uani 1.0 24 d . . .
H1N H 0.6978 0.4163 0.4971 0.0678 Uiso 1.0 24 calc R . .
H2 H 0.6301 0.3939 0.4468 0.0867 Uiso 1.0 24 calc R . .
H2N H 0.6924 0.5414 0.4811 0.0594 Uiso 1.0 24 calc R . .
H3 H 0.6040 0.4238 0.3847 0.1027 Uiso 1.0 24 calc R . .
H3Sa H 0.6220 0.3105 0.5286 0.2120 Uiso 0.602(19) 24 calc R . .
H3Sb H 0.5926 0.2751 0.5517 0.2120 Uiso 0.602(19) 24 calc R . .
H3N H 0.7867 0.3748 0.5881 0.0801 Uiso 1.0 24 calc R . .
H4 H 0.6145 0.4929 0.3674 0.1006 Uiso 1.0 24 calc R . .
H4N H 0.8861 0.3163 0.6389 0.0881 Uiso 1.0 24 calc R . .
H5 H 0.6427 0.5408 0.4188 0.0829 Uiso 1.0 24 calc R . .
H7A H 0.6258 0.5253 0.5376 0.0647 Uiso 1.0 24 calc R . .
H7B H 0.6589 0.5639 0.5417 0.0647 Uiso 1.0 24 calc R . .
H9 H 0.6547 0.6253 0.4919 0.0692 Uiso 1.0 24 calc R . .
H10 H 0.5645 0.5319 0.4891 0.0670 Uiso 1.0 24 calc R . .
H11 H 0.6110 0.6667 0.4493 0.0700 Uiso 1.0 24 calc R . .
H12 H 0.5256 0.5703 0.4405 0.0703 Uiso 1.0 24 calc R . .
H14A H 0.6317 0.3899 0.5238 0.0839 Uiso 1.0 24 calc R . .
H14B H 0.6687 0.3937 0.5588 0.0839 Uiso 1.0 24 calc R . .
H16 H 0.7492 0.3984 0.6589 0.1253 Uiso 1.0 24 calc R . .
H17 H 0.7702 0.4213 0.7279 0.1308 Uiso 1.0 24 calc R . .
H18 H 0.8426 0.4020 0.7492 0.1214 Uiso 1.0 24 calc R . .
H19 H 0.8793 0.3486 0.7130 0.0987 Uiso 1.0 24 calc R . .
H21A H 0.8186 0.2582 0.6513 0.0879 Uiso 1.0 24 calc R . .
H21B H 0.8660 0.2451 0.6374 0.0879 Uiso 1.0 24 calc R . .
H23 H 0.9223 0.2451 0.6882 0.0846 Uiso 1.0 24 calc R . .
H24 H 0.8011 0.2729 0.7266 0.0777 Uiso 1.0 24 calc R . .
H25 H 0.9450 0.2436 0.7598 0.0807 Uiso 1.0 24 calc R . .
H26 H 0.8250 0.2730 0.7973 0.0777 Uiso 1.0 24 calc R . .
H28A H 0.7223 0.3487 0.6167 0.0832 Uiso 1.0 24 calc R . .
H28B H 0.7326 0.3334 0.5691 0.0832 Uiso 1.0 24 calc R . .
H1SA H 0.7834 0.4863 0.6427 0.0752 Uiso 0.40(3) 24 calc R . .
H1SB H 0.7728 0.5361 0.6427 0.0752 Uiso 0.40(3) 24 calc R . .
H2SA H 0.7941 0.4710 0.6759 0.1857 Uiso 0.60(3) 24 calc R . .
H2SB H 0.7792 0.4949 0.6327 0.1857 Uiso 0.60(3) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.302(3) yes . .
Pd1 Cl2 2.323(3) yes . .
Pd1 N1 2.039(8) yes . .
Pd1 N2 2.044(7) yes . .
Pd2 Cl3 2.299(3) yes . .
Pd2 Cl4 2.290(6) yes . .
Pd2 N3 2.024(10) yes . .
Pd2 N4 2.046(9) yes . .
Cl1S C1S 1.77(3) yes . .
Cl1T C1S 1.77(3) yes . .
Cl2S C2S 1.79(5) yes . .
Cl2T C2S 1.80(6) yes . .
Cl3S C3S 1.79(4) yes . .
Cl3T C3S 1.77(6) yes . .
N1 C1 1.479(12) yes . .
N1 C14 1.544(14) yes . .
N2 C6 1.468(12) yes . .
N2 C7 1.498(11) yes . .
N3 C15 1.490(14) yes . .
N3 C28 1.530(16) yes . .
N4 C20 1.455(15) yes . .
N4 C21 1.535(15) yes . .
C1 C2 1.418(16) yes . .
C1 C6 1.383(14) yes . .
C2 C3 1.364(19) yes . .
C3 C4 1.34(3) yes . .
C4 C5 1.408(18) yes . .
C5 C6 1.356(14) yes . .
C7 C8 1.495(13) yes . .
C8 C9 1.416(14) yes . .
C8 C10 1.407(14) yes . .
C9 C11 1.377(14) yes . .
C10 C12 1.359(14) yes . .
C11 C13 1.380(14) yes . .
C12 C13 1.421(15) yes . .
C13 C14 1.477(15) yes . 3_555
C15 C16 1.33(2) yes . .
C15 C20 1.383(19) yes . .
C16 C17 1.41(3) yes . .
C17 C18 1.47(3) yes . .
C18 C19 1.38(2) yes . .
C19 C20 1.425(16) yes . .
C21 C22 1.503(14) yes . .
C22 C23 1.368(16) yes . .
C22 C24 1.431(14) yes . .
C23 C25 1.402(15) yes . .
C24 C26 1.388(15) yes . .
C25 C27 1.418(15) yes . .
C26 C27 1.376(15) yes . .
C27 C28 1.506(15) yes . 9_665
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2 H2 0.950 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .
C3 H3 0.950 no . .
C3S H3Sa 0.990 no . .
C3S H3Sb 0.990 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.75(9) yes . . .
Cl1 Pd1 N1 91.6(3) yes . . .
Cl1 Pd1 N2 175.7(2) yes . . .
Cl2 Pd1 N1 174.0(3) yes . . .
Cl2 Pd1 N2 90.4(2) yes . . .
N1 Pd1 N2 84.3(3) yes . . .
Cl3 Pd2 Cl4 93.01(14) yes . . .
Cl3 Pd2 N3 91.7(3) yes . . .
Cl3 Pd2 N4 175.9(3) yes . . .
Cl4 Pd2 N3 175.2(3) yes . . .
Cl4 Pd2 N4 90.9(3) yes . . .
N3 Pd2 N4 84.3(4) yes . . .
Pd1 N1 C1 108.8(6) yes . . .
Pd1 N1 C14 115.1(6) yes . . .
C1 N1 C14 114.0(8) yes . . .
Pd1 N2 C6 108.5(6) yes . . .
Pd1 N2 C7 109.1(5) yes . . .
C6 N2 C7 115.0(7) yes . . .
Pd2 N3 C15 109.5(8) yes . . .
Pd2 N3 C28 118.1(6) yes . . .
C15 N3 C28 113.4(9) yes . . .
Pd2 N4 C20 107.8(8) yes . . .
Pd2 N4 C21 108.9(7) yes . . .
C20 N4 C21 113.8(9) yes . . .
N1 C1 C2 122.3(9) yes . . .
N1 C1 C6 117.6(8) yes . . .
C2 C1 C6 119.8(9) yes . . .
Cl1S C1S Cl1T 113.2(13) yes . . .
C1 C2 C3 116.1(12) yes . . .
Cl2S C2S Cl2T 99(3) yes . . .
C2 C3 C4 124.2(14) yes . . .
Cl3S C3S Cl3T 100(3) yes . . .
C3 C4 C5 120.0(12) yes . . .
C4 C5 C6 117.7(12) yes . . .
N2 C6 C1 116.8(8) yes . . .
N2 C6 C5 121.3(10) yes . . .
C1 C6 C5 121.9(10) yes . . .
N2 C7 C8 112.6(7) yes . . .
C7 C8 C9 119.7(9) yes . . .
C7 C8 C10 122.1(8) yes . . .
C9 C8 C10 118.0(9) yes . . .
C8 C9 C11 119.2(9) yes . . .
C8 C10 C12 121.9(9) yes . . .
C9 C11 C13 122.7(10) yes . . .
C10 C12 C13 120.1(9) yes . . .
C11 C13 C12 117.9(9) yes . . .
C11 C13 C14 119.9(10) yes . . 3_555
C12 C13 C14 122.2(9) yes . . 3_555
N1 C14 C13 110.0(8) yes . . 2_555
N3 C15 C16 122.7(14) yes . . .
N3 C15 C20 115.6(11) yes . . .
C16 C15 C20 121.7(13) yes . . .
C15 C16 C17 123.2(19) yes . . .
C16 C17 C18 114.5(16) yes . . .
C17 C18 C19 122.0(13) yes . . .
C18 C19 C20 118.1(14) yes . . .
N4 C20 C15 118.8(10) yes . . .
N4 C20 C19 121.7(12) yes . . .
C15 C20 C19 119.4(11) yes . . .
N4 C21 C22 110.7(9) yes . . .
C21 C22 C23 118.5(10) yes . . .
C21 C22 C24 119.8(10) yes . . .
C23 C22 C24 121.7(9) yes . . .
C22 C23 C25 120.3(10) yes . . .
C22 C24 C26 116.4(10) yes . . .
C23 C25 C27 119.0(10) yes . . .
C24 C26 C27 123.1(10) yes . . .
C25 C27 C26 119.3(10) yes . . .
C25 C27 C28 119.2(9) yes . . 9_665
C26 C27 C28 121.5(10) yes . . 9_665
N3 C28 C27 110.7(9) yes . . 7_646
Pd1 N1 H1N 106.070 no . . .
C1 N1 H1N 106.081 no . . .
C14 N1 H1N 106.076 no . . .
Pd1 N2 H2N 108.027 no . . .
C6 N2 H2N 108.041 no . . .
C7 N2 H2N 108.015 no . . .
Pd2 N3 H3N 104.819 no . . .
C15 N3 H3N 104.810 no . . .
C28 N3 H3N 104.817 no . . .
Pd2 N4 H4N 108.723 no . . .
C20 N4 H4N 108.720 no . . .
C21 N4 H4N 108.719 no . . .
Cl1S C1S H1SA 108.924 no . . .
Cl1S C1S H1SB 108.920 no . . .
Cl1T C1S H1SA 108.943 no . . .
Cl1T C1S H1SB 108.934 no . . .
H1SA C1S H1SB 107.739 no . . .
C1 C2 H2 121.964 no . . .
C3 C2 H2 121.952 no . . .
Cl2S C2S H2SA 112.071 no . . .
Cl2S C2S H2SB 112.044 no . . .
Cl2T C2S H2SA 112.054 no . . .
Cl2T C2S H2SB 112.046 no . . .
H2SA C2S H2SB 109.708 no . . .
C2 C3 H3 117.931 no . . .
C4 C3 H3 117.916 no . . .
Cl3S C3S H3Sa 111.808 no . . .
Cl3S C3S H3Sb 111.792 no . . .
Cl3T C3S H3Sa 111.811 no . . .
Cl3T C3S H3Sb 111.825 no . . .
H3Sa C3S H3Sb 109.548 no . . .
C3 C4 H4 120.013 no . . .
C5 C4 H4 120.023 no . . .
C4 C5 H5 121.158 no . . .
C6 C5 H5 121.166 no . . .
N2 C7 H7A 109.073 no . . .
N2 C7 H7B 109.087 no . . .
C8 C7 H7A 109.055 no . . .
C8 C7 H7B 109.048 no . . .
H7A C7 H7B 107.841 no . . .
C8 C9 H9 120.402 no . . .
C11 C9 H9 120.394 no . . .
C8 C10 H10 119.050 no . . .
C12 C10 H10 119.046 no . . .
C9 C11 H11 118.651 no . . .
C13 C11 H11 118.635 no . . .
C10 C12 H12 119.972 no . . .
C13 C12 H12 119.967 no . . .
N1 C14 H14A 109.664 no . . .
N1 C14 H14B 109.652 no . . .
C13 C14 H14A 109.667 no 2_555 . .
C13 C14 H14B 109.666 no 2_555 . .
H14A C14 H14B 108.159 no . . .
C15 C16 H16 118.368 no . . .
C17 C16 H16 118.402 no . . .
C16 C17 H17 122.766 no . . .
C18 C17 H17 122.771 no . . .
C17 C18 H18 119.005 no . . .
C19 C18 H18 118.983 no . . .
C18 C19 H19 120.988 no . . .
C20 C19 H19 120.957 no . . .
N4 C21 H21A 109.500 no . . .
N4 C21 H21B 109.500 no . . .
C22 C21 H21A 109.502 no . . .
C22 C21 H21B 109.503 no . . .
H21A C21 H21B 108.073 no . . .
C22 C23 H23 119.872 no . . .
C25 C23 H23 119.855 no . . .
C22 C24 H24 121.778 no . . .
C26 C24 H24 121.780 no . . .
C23 C25 H25 120.498 no . . .
C27 C25 H25 120.494 no . . .
C24 C26 H26 118.458 no . . .
C27 C26 H26 118.453 no . . .
N3 C28 H28A 109.528 no . . .
N3 C28 H28B 109.522 no . . .
C27 C28 H28A 109.518 no 7_646 . .
C27 C28 H28B 109.505 no 7_646 . .
H28A C28 H28B 108.062 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.8(4) no . . . .
Cl1 Pd1 N1 C14 64.8(5) no . . . .
Cl2 Pd1 N2 C6 165.2(4) no . . . .
Cl2 Pd1 N2 C7 -68.9(4) no . . . .
N1 Pd1 N2 C6 -17.8(4) no . . . .
N1 Pd1 N2 C7 108.2(5) no . . . .
N2 Pd1 N1 C1 12.8(5) no . . . .
N2 Pd1 N1 C14 -116.5(5) no . . . .
Cl3 Pd2 N3 C15 -164.4(5) no . . . .
Cl3 Pd2 N3 C28 63.8(5) no . . . .
Cl4 Pd2 N4 C20 161.9(6) no . . . .
Cl4 Pd2 N4 C21 -74.2(6) no . . . .
N3 Pd2 N4 C20 -17.7(6) no . . . .
N3 Pd2 N4 C21 106.3(6) no . . . .
N4 Pd2 N3 C15 14.5(5) no . . . .
N4 Pd2 N3 C28 -117.3(6) no . . . .
Pd1 N1 C1 C2 169.1(6) no . . . .
Pd1 N1 C1 C6 -5.1(9) no . . . .
Pd1 N1 C14 C13 51.0(9) no . . . 2_555
C1 N1 C14 C13 -75.7(10) no . . . 2_555
C14 N1 C1 C2 -61.0(11) no . . . .
C14 N1 C1 C6 124.8(8) no . . . .
Pd1 N2 C6 C1 20.3(9) no . . . .
Pd1 N2 C6 C5 -159.4(6) no . . . .
Pd1 N2 C7 C8 -179.1(5) no . . . .
C6 N2 C7 C8 -57.0(9) no . . . .
C7 N2 C6 C1 -102.2(8) no . . . .
C7 N2 C6 C5 78.1(10) no . . . .
Pd2 N3 C15 C16 170.9(9) no . . . .
Pd2 N3 C15 C20 -8.4(11) no . . . .
Pd2 N3 C28 C27 50.9(9) no . . . 7_646
C15 N3 C28 C27 -79.2(10) no . . . 7_646
C28 N3 C15 C16 -54.9(13) no . . . .
C28 N3 C15 C20 125.9(10) no . . . .
Pd2 N4 C20 C15 18.6(12) no . . . .
Pd2 N4 C20 C19 -157.8(7) no . . . .
Pd2 N4 C21 C22 -176.0(7) no . . . .
C20 N4 C21 C22 -55.6(13) no . . . .
C21 N4 C20 C15 -102.4(11) no . . . .
C21 N4 C20 C19 81.3(13) no . . . .
N1 C1 C2 C3 -170.0(8) no . . . .
N1 C1 C6 N2 -10.4(12) no . . . .
N1 C1 C6 C5 169.2(7) no . . . .
C2 C1 C6 N2 175.3(8) no . . . .
C2 C1 C6 C5 -5.0(14) no . . . .
C6 C1 C2 C3 4.0(14) no . . . .
C1 C2 C3 C4 1.4(19) no . . . .
C2 C3 C4 C5 -6(2) no . . . .
C3 C4 C5 C6 4.7(17) no . . . .
C4 C5 C6 N2 -179.7(9) no . . . .
C4 C5 C6 C1 0.7(15) no . . . .
N2 C7 C8 C9 -83.7(10) no . . . .
N2 C7 C8 C10 91.5(10) no . . . .
C7 C8 C9 C11 176.1(8) no . . . .
C7 C8 C10 C12 -171.9(8) no . . . .
C9 C8 C10 C12 3.4(14) no . . . .
C10 C8 C9 C11 0.7(13) no . . . .
C8 C9 C11 C13 -3.7(14) no . . . .
C8 C10 C12 C13 -4.5(14) no . . . .
C9 C11 C13 C12 2.6(14) no . . . .
C9 C11 C13 C14 -177.0(8) no . . . 3_555
C10 C12 C13 C11 1.5(14) no . . . .
C10 C12 C13 C14 -178.9(8) no . . . 3_555
C11 C13 C14 N1 -90.1(11) no . . 3_555 3_555
C12 C13 C14 N1 90.3(11) no . . 3_555 3_555
N3 C15 C16 C17 -174.1(11) no . . . .
N3 C15 C20 N4 -7.2(16) no . . . .
N3 C15 C20 C19 169.3(9) no . . . .
C16 C15 C20 N4 173.6(12) no . . . .
C16 C15 C20 C19 -10.0(19) no . . . .
C20 C15 C16 C17 5(3) no . . . .
C15 C16 C17 C18 5(3) no . . . .
C16 C17 C18 C19 -10(2) no . . . .
C17 C18 C19 C20 5(2) no . . . .
C18 C19 C20 N4 -179.1(11) no . . . .
C18 C19 C20 C15 4.6(18) no . . . .
N4 C21 C22 C23 -87.7(12) no . . . .
N4 C21 C22 C24 92.2(12) no . . . .
C21 C22 C23 C25 175.5(9) no . . . .
C21 C22 C24 C26 -174.7(9) no . . . .
C23 C22 C24 C26 5.2(15) no . . . .
C24 C22 C23 C25 -4.4(16) no . . . .
C22 C23 C25 C27 0.5(17) no . . . .
C22 C24 C26 C27 -2.2(15) no . . . .
C23 C25 C27 C26 2.5(17) no . . . .
C23 C25 C27 C28 179.4(10) no . . . 9_665
C24 C26 C27 C25 -1.6(16) no . . . .
C24 C26 C27 C28 -178.4(9) no . . . 9_665
C25 C27 C28 N3 -87.1(12) no . . 9_665 9_665
C26 C27 C28 N3 89.7(12) no . . 9_665 9_665

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.278(10) no . 2_555
Pd1 C13 3.256(10) no . 2_555
Pd2 C25 3.343(12) no . 7_646
Pd2 C27 3.332(11) no . 7_646
Cl1 C14 3.480(12) no . .
Cl2 C7 3.399(10) no . .
Cl3 C28 3.505(12) no . .
Cl4 C21 3.492(12) no . .
N1 C11 3.286(13) no . 2_555
N1 C12 3.346(13) no . 2_555
N2 C9 3.279(12) no . .
N2 C10 3.371(12) no . .
N3 C25 3.301(14) no . 7_646
N3 C26 3.325(14) no . 7_646
N4 C23 3.264(15) no . .
N4 C24 3.368(14) no . .
C1 C4 2.743(16) no . .
C1 C7 3.390(13) no . .
C1 C12 3.409(14) no . 2_555
C1 C13 3.139(14) no . 2_555
C2 C5 2.808(18) no . .
C2 C14 3.161(18) no . .
C3 C6 2.707(18) no . .
C5 C7 3.227(14) no . .
C5 C8 3.072(15) no . .
C5 C10 3.092(15) no . .
C6 C8 2.987(14) no . .
C6 C10 3.292(13) no . .
C8 C13 2.816(14) no . .
C9 C12 2.792(14) no . .
C10 C11 2.748(14) no . .
C15 C18 2.752(18) no . .
C15 C21 3.418(17) no . .
C15 C26 3.432(17) no . 7_646
C15 C27 3.189(17) no . 7_646
C16 C19 2.79(3) no . .
C16 C28 3.054(19) no . .
C17 C20 2.83(3) no . .
C19 C21 3.302(17) no . .
C19 C22 3.076(17) no . .
C19 C24 3.094(17) no . .
C20 C22 2.947(15) no . .
C20 C24 3.229(15) no . .
C20 C28 3.584(18) no . .
C22 C27 2.780(14) no . .
C23 C26 2.771(16) no . .
C24 C25 2.828(15) no . .
Pd1 Pd1 3.1923(9) no . 24_656
Pd2 C2 3.569(13) no . 24_656
Cl1 N1 3.380(8) no . 24_656
Cl1 N3 3.152(9) no . .
Cl1 C1 3.286(9) no . 24_656
Cl1 C2S 3.49(5) no . .
Cl1 C6 3.570(10) no . 24_656
Cl1 C16 3.492(15) no . .
Cl1 C28 3.465(11) no . .
Cl1S Cl1S 3.439(19) no . 16_566
Cl2 N2 3.188(8) no . 24_656
Cl2 C1S 3.45(3) no . .
Cl3 N1 3.549(9) no . 24_656
Cl3 C3S 3.49(5) no . 24_656
Cl3 C14 3.360(12) no . 24_656
Cl3S C14 3.467(15) no . .
Cl4 C3S 3.38(4) no . 24_656
O1W N4 2.82(3) no . .
O1W C19 3.42(3) no . .
O1W C20 3.41(3) no . .
O3W O3W 2.68(4) no . 2_555
O3W O3W 2.68(4) no . 3_555
O4W C21 3.571(19) no . .
O4W C21 3.571(19) no . 7_646
O4W C21 3.571(19) no . 9_665
N1 Cl1 3.380(8) no . 24_656
N1 Cl3 3.549(9) no . 24_656
N2 Cl2 3.188(8) no . 24_656
N3 Cl1 3.152(9) no . .
N4 O1W 2.82(3) no . .
C1 Cl1 3.286(9) no . 24_656
C1S Cl2 3.45(3) no . .
C2 Pd2 3.569(13) no . 24_656
C2S Cl1 3.49(5) no . .
C2S C4 3.58(5) no . 24_656
C2S C16 3.40(4) no . .
C2S C17 3.27(5) no . .
C3S Cl3 3.49(5) no . 24_656
C3S Cl4 3.38(4) no . 24_656
C4 C2S 3.58(5) no . 24_656
C6 Cl1 3.570(10) no . 24_656
C14 Cl3 3.360(12) no . 24_656
C14 Cl3S 3.467(15) no . .
C16 Cl1 3.492(15) no . .
C16 C2S 3.40(4) no . .
C17 C2S 3.27(5) no . .
C19 O1W 3.42(3) no . .
C20 O1W 3.41(3) no . .
C21 O4W 3.571(19) no . .
C28 Cl1 3.465(11) no . .
Pd1 H7A 2.9819 no . .
Pd1 H7B 2.9992 no . .
Pd1 H11 3.0258 no . 2_555
Pd1 H14B 3.2554 no . .
Pd2 H21A 2.9911 no . .
Pd2 H21B 3.0627 no . .
Pd2 H25 3.1179 no . 7_646
Pd2 H28B 3.2925 no . .
Cl1 H1N 3.0218 no . .
Cl1 H11 2.9320 no . 2_555
Cl1 H14B 2.9966 no . .
Cl2 H2N 2.9940 no . .
Cl2 H7B 2.7980 no . .
Cl3 H3N 3.0016 no . .
Cl3 H25 2.9696 no . 7_646
Cl3 H28B 3.0391 no . .
Cl4 H4N 2.9649 no . .
Cl4 H21B 2.9571 no . .
N1 H2 2.7522 no . .
N1 H2N 3.4580 no . .
N1 H7A 3.3917 no . .
N1 H11 3.2933 no . 2_555
N1 H12 3.4242 no . 2_555
N2 H1N 3.3891 no . .
N2 H5 2.6481 no . .
N2 H9 3.3118 no . .
N2 H10 3.4752 no . .
N3 H4N 3.4583 no . .
N3 H16 2.6182 no . .
N3 H21A 3.3788 no . .
N3 H25 3.3327 no . 7_646
N3 H26 3.3633 no . 7_646
N4 H3N 3.3727 no . .
N4 H19 2.7116 no . .
N4 H23 3.3038 no . .
N4 H24 3.4857 no . .
C1 H2N 3.0931 no . .
C1 H3 3.2219 no . .
C1 H5 3.2556 no . .
C1 H7A 3.2684 no . .
C1 H12 3.1738 no . 2_555
C1 H14A 2.6563 no . .
C1 H14B 3.3550 no . .
C2 H1N 2.6899 no . .
C2 H4 3.2304 no . .
C2 H12 3.3554 no . 2_555
C2 H14A 2.8042 no . .
C3 H5 3.2344 no . .
C4 H2 3.2398 no . .
C5 H2N 2.5830 no . .
C5 H3 3.2246 no . .
C5 H10 3.2116 no . .
C6 H1N 3.0021 no . .
C6 H2 3.2897 no . .
C6 H4 3.2260 no . .
C6 H7A 2.7432 no . .
C6 H7B 3.3312 no . .
C6 H10 3.2142 no . .
C7 H5 3.2164 no . .
C7 H9 2.6829 no . .
C7 H10 2.7020 no . .
C8 H2N 2.6797 no . .
C8 H5 2.7501 no . .
C8 H7A 3.0701 no . 3_555
C8 H11 3.2634 no . .
C8 H12 3.2715 no . .
C9 H2N 3.0536 no . .
C9 H5 3.0897 no . .
C9 H7A 3.2908 no . .
C9 H7A 3.1644 no . 3_555
C9 H7B 2.6300 no . .
C9 H10 3.2775 no . .
C10 H5 2.9152 no . .
C10 H7A 2.6350 no . .
C10 H7A 2.8019 no . 3_555
C10 H7B 3.2794 no . .
C10 H9 3.2845 no . .
C10 H10 3.1556 no . 3_555
C11 H5 3.5204 no . .
C11 H7A 2.9985 no . 3_555
C11 H12 3.2599 no . .
C11 H14A 3.2335 no . 3_555
C11 H14B 2.5730 no . 3_555
C12 H5 3.3149 no . .
C12 H7A 2.7193 no . 3_555
C12 H10 3.2229 no . 3_555
C12 H11 3.2579 no . .
C12 H14A 2.6397 no . 3_555
C12 H14B 3.2902 no . 3_555
C13 H1N 3.2365 no . 3_555
C13 H7A 2.8170 no . 3_555
C13 H9 3.2703 no . .
C13 H10 3.2632 no . .
C14 H2 3.0194 no . .
C14 H11 2.6104 no . 2_555
C14 H12 2.7152 no . 2_555
C15 H4N 3.1051 no . .
C15 H17 3.2632 no . .
C15 H19 3.2850 no . .
C15 H21A 3.3102 no . .
C15 H26 3.1441 no . 7_646
C15 H28A 2.6172 no . .
C15 H28B 3.3399 no . .
C16 H3N 2.6439 no . .
C16 H18 3.2758 no . .
C16 H26 3.2500 no . 7_646
C16 H28A 2.6834 no . .
C17 H19 3.3492 no . .
C18 H16 3.2846 no . .
C19 H4N 2.6216 no . .
C19 H17 3.3449 no . .
C19 H24 3.2463 no . .
C20 H3N 2.9835 no . .
C20 H16 3.2119 no . .
C20 H18 3.2618 no . .
C20 H21A 2.7604 no . .
C20 H21B 3.3379 no . .
C20 H24 3.1667 no . .
C21 H19 3.3263 no . .
C21 H23 2.6079 no . .
C21 H24 2.7257 no . .
C22 H4N 2.7068 no . .
C22 H19 2.8189 no . .
C22 H21A 3.1174 no . 9_665
C22 H25 3.2596 no . .
C22 H26 3.2585 no . .
C23 H4N 3.0755 no . .
C23 H19 3.1404 no . .
C23 H21A 3.2359 no . .
C23 H21A 3.1539 no . 9_665
C23 H21B 2.5731 no . .
C23 H24 3.3021 no . .
C24 H19 3.0240 no . .
C24 H21A 2.6180 no . .
C24 H21A 2.8933 no . 9_665
C24 H21B 3.2912 no . .
C24 H23 3.2996 no . .
C24 H24 3.0756 no . 9_665
C25 H19 3.5270 no . .
C25 H21A 3.0341 no . 9_665
C25 H26 3.2636 no . .
C25 H28A 3.2918 no . 9_665
C25 H28B 2.6212 no . 9_665
C26 H19 3.3809 no . .
C26 H21A 2.7585 no . 9_665
C26 H24 3.1099 no . 9_665
C26 H25 3.2701 no . .
C26 H28A 2.6277 no . 9_665
C26 H28B 3.2656 no . 9_665
C27 H3N 3.2487 no . 9_665
C27 H21A 2.8570 no . 9_665
C27 H23 3.2902 no . .
C27 H24 3.2874 no . .
C28 H16 2.8248 no . .
C28 H25 2.6803 no . 7_646
C28 H26 2.6536 no . 7_646
H1N H2 2.7400 no . .
H1N H14A 2.3860 no . .
H1N H14B 2.2568 no . .
H2 H3 2.3123 no . .
H2 H12 3.4328 no . 2_555
H2 H14A 2.4219 no . .
H2N H5 2.5026 no . .
H2N H7A 2.7851 no . .
H2N H7B 2.2845 no . .
H2N H9 2.9056 no . .
H3 H4 2.2566 no . .
H3N H16 2.6220 no . .
H3N H28A 2.3598 no . .
H3N H28B 2.2195 no . .
H4 H5 2.3761 no . .
H4N H19 2.5467 no . .
H4N H21A 2.8221 no . .
H4N H21B 2.3218 no . .
H4N H23 2.9460 no . .
H5 H9 3.5279 no . .
H5 H10 3.3110 no . .
H7A H9 3.5682 no . .
H7A H10 2.4596 no . .
H7A H10 3.2703 no . 2_555
H7A H11 3.5563 no . 2_555
H7A H12 3.2028 no . 2_555
H7B H9 2.4864 no . .
H7B H10 3.5356 no . .
H9 H11 2.3139 no . .
H10 H10 2.9071 no . 2_555
H10 H10 2.9071 no . 3_555
H10 H12 2.2957 no . .
H10 H12 3.0920 no . 2_555
H11 H14A 3.4872 no . 3_555
H11 H14B 2.3935 no . 3_555
H12 H14A 2.4991 no . 3_555
H12 H14B 3.5769 no . 3_555
H16 H17 2.3743 no . .
H16 H26 3.2880 no . 7_646
H16 H28A 2.2134 no . .
H16 H28B 3.5174 no . .
H17 H18 2.4461 no . .
H18 H19 2.3278 no . .
H19 H24 3.4438 no . .
H21A H23 3.4811 no . .
H21A H24 2.4714 no . .
H21A H24 3.3856 no . 7_646
H21A H25 3.5976 no . 7_646
H21A H26 3.2123 no . 7_646
H21B H23 2.3815 no . .
H21B H24 3.5703 no . .
H23 H25 2.3570 no . .
H24 H24 2.8729 no . 7_646
H24 H24 2.8729 no . 9_665
H24 H26 2.3412 no . .
H24 H26 2.9349 no . 7_646
H25 H28A 3.5617 no . 9_665
H25 H28B 2.4689 no . 9_665
H26 H28A 2.4432 no . 9_665
H26 H28B 3.5162 no . 9_665
Pd1 H2N 3.5325 no . 24_656
Pd2 H2 2.7878 no . 24_656
Pd2 H3Sa 3.5772 no . 24_656
Cl1 H1N 2.8180 no . 24_656
Cl1 H3N 2.3259 no . .
Cl1 H16 2.9537 no . .
Cl1 H28A 3.2575 no . .
Cl1 H28B 3.3546 no . .
Cl1 H1SA 2.8146 no . .
Cl1 H2SB 2.7005 no . .
Cl1S H4 3.1179 no . 24_656
Cl1S H17 3.5219 no . .
Cl1S H17 3.2955 no . 16_566
Cl1S H18 3.0713 no . 16_566
Cl1T H9 3.2835 no . 2_555
Cl1T H11 3.3561 no . 2_555
Cl1T H16 3.3731 no . .
Cl1T H17 3.1470 no . .
Cl2 H2N 2.4111 no . 24_656
Cl2 H1SA 3.3850 no . .
Cl2 H1SB 2.7220 no . .
Cl2 H2SB 2.9514 no . .
Cl2S H4 3.4134 no . 24_656
Cl2S H5 3.5913 no . 24_656
Cl2S H17 3.1918 no . 16_566
Cl2S H18 2.9770 no . 16_566
Cl2T H9 3.3838 no . 2_555
Cl2T H11 3.4983 no . 2_555
Cl2T H16 3.4978 no . .
Cl2T H17 3.2003 no . .
Cl3 H1N 2.8945 no . 24_656
Cl3 H2 3.2153 no . 24_656
Cl3 H3Sa 2.5294 no . 24_656
Cl3 H14A 2.9726 no . 24_656
Cl3 H14B 3.1369 no . 24_656
Cl3 H25 3.5193 no . 14_544
Cl3 H28B 2.8000 no . 24_656
Cl3S H14A 3.2117 no . .
Cl3S H14B 3.0144 no . .
Cl3S H18 3.0164 no . 7_646
Cl3S H28A 3.4281 no . .
Cl3T H4 3.1178 no . 2_555
Cl3T H12 3.2971 no . 2_555
Cl3T H14A 2.9747 no . .
Cl4 H3Sa 2.8065 no . 24_656
Cl4 H3Sb 3.3226 no . 24_656
O1W H3 3.1623 no . 24_656
O1W H4N 1.9051 no . .
O1W H19 2.9587 no . .
O1W H23 3.3197 no . .
O2W H7B 3.1914 no . .
O2W H7B 3.1914 no . 2_555
O2W H7B 3.1914 no . 3_555
O3W H10 3.0773 no . .
O3W H12 3.4611 no . .
O3W H12 3.1548 no . 2_555
O4W H21A 3.4705 no . .
O4W H21A 3.4705 no . 7_646
O4W H21A 3.4705 no . 9_665
O4W H21B 3.0167 no . .
O4W H21B 3.0167 no . 7_646
O4W H21B 3.0167 no . 9_665
N3 H2 3.3407 no . 24_656
C1 H3N 3.5421 no . 24_656
C1S H17 3.5028 no . .
C2 H3N 3.0753 no . 24_656
C2S H4 3.4633 no . 24_656
C2S H16 3.2328 no . .
C2S H17 3.1094 no . .
C3S H14A 2.9461 no . .
C3S H14B 3.5116 no . .
C4 H1SA 3.1572 no . 24_656
C4 H2SA 3.4281 no . 24_656
C4 H2SB 3.2036 no . 24_656
C5 H1SA 3.2655 no . 24_656
C5 H1SB 3.5166 no . 24_656
C5 H2SB 3.1205 no . 24_656
C6 H2SB 3.5907 no . 24_656
C14 H3Sa 3.2684 no . .
C15 H2SA 3.5469 no . .
C16 H1SA 3.1931 no . .
C16 H2SA 2.6552 no . .
C16 H2SB 3.5387 no . .
C17 H1SA 3.3633 no . .
C17 H2SA 2.3901 no . .
C18 H2SA 3.1841 no . .
C20 H3 3.4952 no . 24_656
C28 H14B 3.2706 no . .
H1N Cl1 2.8180 no . 24_656
H1N Cl3 2.8945 no . 24_656
H1N H1N 3.2802 no . 24_656
H1N H3N 3.0133 no . 24_656
H2 Pd2 2.7878 no . 24_656
H2 Cl3 3.2153 no . 24_656
H2 N3 3.3407 no . 24_656
H2 H3N 2.8943 no . 24_656
H2N Pd1 3.5325 no . 24_656
H2N Cl2 2.4111 no . 24_656
H3 O1W 3.1623 no . 24_656
H3 C20 3.4952 no . 24_656
H3 H4N 3.4698 no . 24_656
H3Sa Pd2 3.5772 no . 24_656
H3Sa Cl3 2.5294 no . 24_656
H3Sa Cl4 2.8065 no . 24_656
H3Sa C14 3.2684 no . .
H3Sa H14A 2.5147 no . .
H3Sa H14B 3.1406 no . .
H3Sb Cl4 3.3226 no . 24_656
H3Sb H18 3.4177 no . 7_646
H3Sb H19 3.4481 no . 7_646
H3N Cl1 2.3259 no . .
H3N C1 3.5421 no . 24_656
H3N C2 3.0753 no . 24_656
H3N H1N 3.0133 no . 24_656
H3N H2 2.8943 no . 24_656
H4 Cl1S 3.1179 no . 24_656
H4 Cl2S 3.4134 no . 24_656
H4 Cl3T 3.1178 no . 3_555
H4 C2S 3.4633 no . 24_656
H4 H1SA 3.2274 no . 24_656
H4 H2SA 3.2474 no . 24_656
H4 H2SB 3.3392 no . 24_656
H4N O1W 1.9051 no . .
H4N H3 3.4698 no . 24_656
H5 Cl2S 3.5913 no . 24_656
H5 H1SA 3.4685 no . 24_656
H5 H1SB 3.2839 no . 24_656
H5 H2SB 3.2708 no . 24_656
H7B O2W 3.1914 no . .
H9 Cl1T 3.2835 no . 3_555
H9 Cl2T 3.3838 no . 3_555
H10 O3W 3.0773 no . .
H11 Cl1T 3.3561 no . 3_555
H11 Cl2T 3.4983 no . 3_555
H11 H16 3.3939 no . 3_555
H12 Cl3T 3.2971 no . 3_555
H12 O3W 3.4611 no . .
H12 O3W 3.1548 no . 3_555
H14A Cl3 2.9726 no . 24_656
H14A Cl3S 3.2117 no . .
H14A Cl3T 2.9747 no . .
H14A C3S 2.9461 no . .
H14A H3Sa 2.5147 no . .
H14B Cl3 3.1369 no . 24_656
H14B Cl3S 3.0144 no . .
H14B C3S 3.5116 no . .
H14B C28 3.2706 no . .
H14B H3Sa 3.1406 no . .
H14B H28A 2.8488 no . .
H14B H28B 2.7734 no . .
H16 Cl1 2.9537 no . .
H16 Cl1T 3.3731 no . .
H16 Cl2T 3.4978 no . .
H16 C2S 3.2328 no . .
H16 H11 3.3939 no . 2_555
H16 H1SA 3.0026 no . .
H16 H2SA 2.7327 no . .
H16 H2SB 3.2757 no . .
H17 Cl1S 3.5219 no . .
H17 Cl1S 3.2955 no . 16_566
H17 Cl1T 3.1470 no . .
H17 Cl2S 3.1918 no . 16_566
H17 Cl2T 3.2003 no . .
H17 C1S 3.5028 no . .
H17 C2S 3.1094 no . .
H17 H1SA 3.3861 no . .
H17 H2SA 2.3782 no . .
H18 Cl1S 3.0713 no . 16_566
H18 Cl2S 2.9770 no . 16_566
H18 Cl3S 3.0164 no . 9_665
H18 H3Sb 3.4177 no . 9_665
H18 H2SA 3.5074 no . .
H19 O1W 2.9587 no . .
H19 H3Sb 3.4481 no . 9_665
H21A O4W 3.4705 no . .
H21B O4W 3.0167 no . .
H23 O1W 3.3197 no . .
H25 Cl3 3.5193 no . 15_545
H25 H25 3.4744 no . 22_755
H28A Cl1 3.2575 no . .
H28A Cl3S 3.4281 no . .
H28A H14B 2.8488 no . .
H28B Cl1 3.3546 no . .
H28B Cl3 2.8000 no . 24_656
H28B H14B 2.7734 no . .
H1SA Cl1 2.8146 no . .
H1SA Cl2 3.3850 no . .
H1SA C4 3.1572 no . 24_656
H1SA C5 3.2655 no . 24_656
H1SA C16 3.1931 no . .
H1SA C17 3.3633 no . .
H1SA H4 3.2274 no . 24_656
H1SA H5 3.4685 no . 24_656
H1SA H16 3.0026 no . .
H1SA H17 3.3861 no . .
H1SB Cl2 2.7220 no . .
H1SB C5 3.5166 no . 24_656
H1SB H5 3.2839 no . 24_656
H2SA C4 3.4281 no . 24_656
H2SA C15 3.5469 no . .
H2SA C16 2.6552 no . .
H2SA C17 2.3901 no . .
H2SA C18 3.1841 no . .
H2SA H4 3.2474 no . 24_656
H2SA H16 2.7327 no . .
H2SA H17 2.3782 no . .
H2SA H18 3.5074 no . .
H2SB Cl1 2.7005 no . .
H2SB Cl2 2.9514 no . .
H2SB C4 3.2036 no . 24_656
H2SB C5 3.1205 no . 24_656
H2SB C6 3.5907 no . 24_656
H2SB C16 3.5387 no . .
H2SB H4 3.3392 no . 24_656
H2SB H5 3.2708 no . 24_656
H2SB H16 3.2757 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 . . 24_656 3.188(8) 0.930 2.411 141.0 no
N3 H3N Cl1 . . . 3.152(9) 0.930 2.326 147.8 no
N4 H4N O1W . . . 2.82(3) 0.930 1.905 167.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_P-MMF-2-ribonolactone
_database_code_depnum_ccdc_archive 'CCDC 989064'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.28 H102.34 Cl20.56 N12 O4.89 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.28(C H2 Cl2), 4.89(H2 O)'
_chemical_formula_weight         2777.11
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.4527(16)
_cell_length_b                   31.4527(16)
_cell_length_c                   31.4527(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     31115(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    64592
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11045.28
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  0.790

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            137623
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (-100 00-1 0-10), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. 
Hydrogen atoms of water molecules were not located.
;
_reflns_number_total             11870
_reflns_number_gt                9860
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2416
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11870
_refine_ls_number_parameters     399
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.430
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5610 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.25(9)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.71705(3) 0.26567(3) 0.46124(3) 0.0547(3) Uani 1.0 24 d . . .
Pd2 Pd 0.67248(4) 0.43408(4) 0.58507(4) 0.0751(4) Uani 1.0 24 d . . .
Cl1 Cl 0.68903(10) 0.20521(11) 0.49353(11) 0.0670(8) Uani 1.0 24 d . . .
Cl1S Cl 0.5602(8) 0.2552(8) 0.4761(6) 0.188(9) Uiso 0.72(3) 24 d . . .
Cl1T Cl 0.5533(6) 0.2285(6) 0.5640(5) 0.187(8) Uiso 0.72(3) 24 d . . .
Cl2 Cl 0.67683(11) 0.31185(12) 0.50134(11) 0.0722(9) Uani 1.0 24 d . . .
Cl2S Cl 0.5675(8) 0.2448(8) 0.4754(6) 0.094(7) Uiso 0.28(3) 24 d . . .
Cl2T Cl 0.5743(13) 0.1942(11) 0.5506(10) 0.161(16) Uiso 0.28(3) 24 d . . .
Cl3 Cl 0.69690(17) 0.4721(4) 0.64226(19) 0.133(3) Uani 1.0 24 d . . .
Cl3S Cl 0.6475(5) 0.4259(5) 0.3685(5) 0.106(5) Uiso 0.43(2) 24 d . . .
Cl3T Cl 0.7021(8) 0.4121(9) 0.3057(8) 0.168(9) Uiso 0.43(2) 24 d . . .
Cl4 Cl 0.74084(11) 0.42506(13) 0.55882(16) 0.0888(13) Uani 1.0 24 d . . .
O1W O 0.6033(8) 0.4117(9) 0.6933(9) 0.107(11) Uiso 0.63(6) 24 d . . .
O2W O 0.6436(10) 0.1270(16) 0.3772(14) 0.091(11) Uiso 0.3333 24 d . . .
O3W O 0.5970(7) 0.5970(7) 0.5970(7) 0.088(16) Uiso 0.59(10) 8 d . . .
O4W O 0.4793(11) 0.4186(11) 0.4878(11) 0.105(15) Uiso 0.47(7) 24 d . . .
N1 N 0.7568(3) 0.2282(3) 0.4241(4) 0.053(2) Uani 1.0 24 d . . .
N2 N 0.7434(3) 0.3139(4) 0.4274(4) 0.059(3) Uani 1.0 24 d . . .
N3 N 0.6136(4) 0.4381(5) 0.6057(6) 0.081(4) Uani 1.0 24 d . . .
N4 N 0.6459(4) 0.4005(4) 0.5370(5) 0.076(4) Uani 1.0 24 d . . .
C1 C 0.7878(4) 0.2572(5) 0.4063(4) 0.060(3) Uani 1.0 24 d . . .
C1S C 0.5882(9) 0.2326(18) 0.5196(9) 0.142(16) Uiso 0.72(3) 24 d . . .
C2 C 0.8253(5) 0.2416(7) 0.3897(5) 0.078(5) Uani 1.0 24 d . . .
C2T C 0.5876(12) 0.2445(10) 0.5283(8) 0.046(10) Uiso 0.28(3) 24 d . . .
C3 C 0.8539(7) 0.2692(9) 0.3708(6) 0.097(6) Uani 1.0 24 d . . .
C3S C 0.6920(12) 0.4516(11) 0.3446(13) 0.099(13) Uiso 0.43(2) 24 d . . .
C4 C 0.8470(7) 0.3088(6) 0.3679(6) 0.085(5) Uani 1.0 24 d . . .
C5 C 0.8111(6) 0.3267(5) 0.3831(5) 0.073(4) Uani 1.0 24 d . . .
C6 C 0.7812(5) 0.2983(5) 0.4033(4) 0.060(3) Uani 1.0 24 d . . .
C7 C 0.7107(6) 0.3398(6) 0.3993(5) 0.084(5) Uani 1.0 24 d . . .
C8 C 0.8100(4) 0.1286(4) 0.3142(5) 0.059(3) Uani 1.0 24 d . . .
C9 C 0.7944(4) 0.1124(4) 0.3515(4) 0.055(3) Uani 1.0 24 d . . .
C10 C 0.7974(5) 0.1666(5) 0.2995(4) 0.059(3) Uani 1.0 24 d . . .
C11 C 0.7671(5) 0.1351(5) 0.3791(5) 0.063(3) Uani 1.0 24 d . . .
C12 C 0.7721(4) 0.1919(4) 0.3249(4) 0.050(3) Uani 1.0 24 d . . .
C13 C 0.7552(4) 0.1760(4) 0.3644(4) 0.054(3) Uani 1.0 24 d . . .
C14 C 0.7280(4) 0.2050(4) 0.3943(5) 0.056(3) Uani 1.0 24 d . . .
C15 C 0.5870(5) 0.4058(5) 0.5850(6) 0.074(4) Uani 1.0 24 d . . .
C16 C 0.5477(4) 0.3915(5) 0.6025(6) 0.073(4) Uani 1.0 24 d . . .
C17 C 0.5251(6) 0.3588(6) 0.5783(8) 0.093(6) Uani 1.0 24 d . . .
C18 C 0.5395(7) 0.3430(6) 0.5403(10) 0.111(8) Uani 1.0 24 d . . .
C19 C 0.5808(7) 0.3609(8) 0.5264(10) 0.113(8) Uani 1.0 24 d . . .
C20 C 0.6025(5) 0.3891(6) 0.5481(9) 0.094(7) Uani 1.0 24 d . . .
C21 C 0.6496(5) 0.4180(5) 0.4898(8) 0.091(6) Uani 1.0 24 d . . .
C22 C 0.4635(4) 0.4902(5) 0.6362(4) 0.064(4) Uani 1.0 24 d . . .
C23 C 0.4967(5) 0.4984(6) 0.6667(6) 0.077(4) Uani 1.0 24 d . . .
C24 C 0.4738(4) 0.4825(5) 0.5942(5) 0.065(3) Uani 1.0 24 d . . .
C25 C 0.5382(6) 0.4982(6) 0.6509(5) 0.081(5) Uani 1.0 24 d . . .
C26 C 0.5160(5) 0.4817(5) 0.5790(6) 0.070(4) Uani 1.0 24 d . . .
C27 C 0.5493(4) 0.4884(5) 0.6101(4) 0.060(3) Uani 1.0 24 d . . .
C28 C 0.5950(5) 0.4833(5) 0.5975(6) 0.073(4) Uani 1.0 24 d . . .
H1N H 0.7707 0.2086 0.4414 0.0639 Uiso 1.0 24 calc R . .
H2 H 0.8315 0.2120 0.3914 0.0937 Uiso 1.0 24 calc R . .
H2N H 0.7538 0.3330 0.4473 0.0704 Uiso 1.0 24 calc R . .
H3 H 0.8797 0.2580 0.3597 0.1164 Uiso 1.0 24 calc R . .
H3SA H 0.6844 0.4793 0.3318 0.1194 Uiso 0.43(2) 24 calc R . .
H3SB H 0.7160 0.4551 0.3646 0.1194 Uiso 0.43(2) 24 calc R . .
H3N H 0.6136 0.4331 0.6348 0.0977 Uiso 1.0 24 calc R . .
H4 H 0.8677 0.3264 0.3546 0.1021 Uiso 1.0 24 calc R . .
H4N H 0.6606 0.3748 0.5367 0.0913 Uiso 1.0 24 calc R . .
H5 H 0.8057 0.3563 0.3807 0.0879 Uiso 1.0 24 calc R . .
H7A H 0.6910 0.3557 0.4180 0.1005 Uiso 1.0 24 calc R . .
H7B H 0.7262 0.3606 0.3815 0.1005 Uiso 1.0 24 calc R . .
H9 H 0.8023 0.0843 0.3592 0.0664 Uiso 1.0 24 calc R . .
H10 H 0.8057 0.1760 0.2720 0.0713 Uiso 1.0 24 calc R . .
H11 H 0.7575 0.1239 0.4055 0.0757 Uiso 1.0 24 calc R . .
H12 H 0.7658 0.2202 0.3162 0.0596 Uiso 1.0 24 calc R . .
H14A H 0.7116 0.2256 0.3771 0.0676 Uiso 1.0 24 calc R . .
H14B H 0.7077 0.1874 0.4107 0.0676 Uiso 1.0 24 calc R . .
H16 H 0.5368 0.4026 0.6284 0.0880 Uiso 1.0 24 calc R . .
H17 H 0.4992 0.3481 0.5894 0.1114 Uiso 1.0 24 calc R . .
H18 H 0.5243 0.3224 0.5242 0.1333 Uiso 1.0 24 calc R . .
H19 H 0.5922 0.3514 0.5001 0.1358 Uiso 1.0 24 calc R . .
H21A H 0.6792 0.4155 0.4796 0.1092 Uiso 1.0 24 calc R . .
H21B H 0.6310 0.4014 0.4706 0.1092 Uiso 1.0 24 calc R . .
H23 H 0.4906 0.5036 0.6959 0.0923 Uiso 1.0 24 calc R . .
H24 H 0.4514 0.4776 0.5746 0.0775 Uiso 1.0 24 calc R . .
H25 H 0.5604 0.5055 0.6700 0.0975 Uiso 1.0 24 calc R . .
H26 H 0.5222 0.4771 0.5498 0.0843 Uiso 1.0 24 calc R . .
H28A H 0.6122 0.5043 0.6134 0.0873 Uiso 1.0 24 calc R . .
H28B H 0.5978 0.4900 0.5668 0.0873 Uiso 1.0 24 calc R . .
H1SA H 0.6129 0.2506 0.5270 0.1709 Uiso 0.72(3) 24 calc R . .
H1SB H 0.5989 0.2040 0.5117 0.1709 Uiso 0.72(3) 24 calc R . .
H2SA H 0.6188 0.2486 0.5283 0.0548 Uiso 0.28(3) 24 calc R . .
H2SB H 0.5745 0.2677 0.5452 0.0548 Uiso 0.28(3) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.329(4) yes . .
Pd1 Cl2 2.302(4) yes . .
Pd1 N1 2.079(10) yes . .
Pd1 N2 2.030(11) yes . .
Pd2 Cl3 2.293(8) yes . .
Pd2 Cl4 2.321(4) yes . .
Pd2 N3 1.965(14) yes . .
Pd2 N4 2.025(15) yes . .
Cl1S C1S 1.78(4) yes . .
Cl1T C1S 1.78(4) yes . .
Cl2S C2T 1.78(4) yes . .
Cl2T C2T 1.78(5) yes . .
Cl3S C3S 1.78(4) yes . .
Cl3T C3S 1.77(5) yes . .
O2W O2W 0.85(6) yes . 5_556
O2W O2W 0.85(6) yes . 8_645
N1 C1 1.447(16) yes . .
N1 C14 1.493(16) yes . .
N2 C6 1.494(17) yes . .
N2 C7 1.58(2) yes . .
N3 C15 1.47(2) yes . .
N3 C28 1.56(2) yes . .
N4 C20 1.45(2) yes . .
N4 C21 1.59(3) yes . .
C1 C2 1.38(2) yes . .
C1 C6 1.31(2) yes . .
C2 C3 1.38(3) yes . .
C3 C4 1.27(4) yes . .
C4 C5 1.35(3) yes . .
C5 C6 1.44(2) yes . .
C7 C8 1.50(2) yes . 8_645
C8 C9 1.370(18) yes . .
C8 C10 1.342(19) yes . .
C9 C11 1.417(19) yes . .
C10 C12 1.379(17) yes . .
C11 C13 1.415(18) yes . .
C12 C13 1.444(16) yes . .
C13 C14 1.565(17) yes . .
C15 C16 1.42(2) yes . .
C15 C20 1.37(3) yes . .
C16 C17 1.46(3) yes . .
C17 C18 1.37(4) yes . .
C18 C19 1.48(4) yes . .
C19 C20 1.31(4) yes . .
C21 C22 1.49(2) yes . 3_555
C22 C23 1.44(2) yes . .
C22 C24 1.38(2) yes . .
C23 C25 1.40(3) yes . .
C24 C26 1.41(2) yes . .
C25 C27 1.37(2) yes . .
C26 C27 1.45(2) yes . .
C27 C28 1.499(18) yes . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2 H2 0.950 no . .
C2T H2SA 0.990 no . .
C2T H2SB 0.990 no . .
C3 H3 0.950 no . .
C3S H3SA 0.990 no . .
C3S H3SB 0.990 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.92(13) yes . . .
Cl1 Pd1 N1 90.6(3) yes . . .
Cl1 Pd1 N2 173.3(3) yes . . .
Cl2 Pd1 N1 175.2(3) yes . . .
Cl2 Pd1 N2 92.3(3) yes . . .
N1 Pd1 N2 83.3(4) yes . . .
Cl3 Pd2 Cl4 91.86(19) yes . . .
Cl3 Pd2 N3 91.3(5) yes . . .
Cl3 Pd2 N4 175.0(5) yes . . .
Cl4 Pd2 N3 176.3(5) yes . . .
Cl4 Pd2 N4 93.1(4) yes . . .
N3 Pd2 N4 83.7(6) yes . . .
O2W O2W O2W 60(5) yes 5_556 . 8_645
Pd1 N1 C1 105.4(8) yes . . .
Pd1 N1 C14 105.3(7) yes . . .
C1 N1 C14 118.3(10) yes . . .
Pd1 N2 C6 110.3(8) yes . . .
Pd1 N2 C7 114.4(9) yes . . .
C6 N2 C7 113.9(10) yes . . .
Pd2 N3 C15 110.3(11) yes . . .
Pd2 N3 C28 111.0(10) yes . . .
C15 N3 C28 110.1(12) yes . . .
Pd2 N4 C20 109.7(13) yes . . .
Pd2 N4 C21 119.1(9) yes . . .
C20 N4 C21 112.3(15) yes . . .
N1 C1 C2 119.7(13) yes . . .
N1 C1 C6 122.9(12) yes . . .
C2 C1 C6 117.3(14) yes . . .
Cl1S C1S Cl1T 109.0(19) yes . . .
C1 C2 C3 119.6(19) yes . . .
Cl2S C2T Cl2T 107(2) yes . . .
C2 C3 C4 122(2) yes . . .
Cl3S C3S Cl3T 97(2) yes . . .
C3 C4 C5 122(2) yes . . .
C4 C5 C6 116.4(15) yes . . .
N2 C6 C1 114.3(12) yes . . .
N2 C6 C5 122.6(12) yes . . .
C1 C6 C5 122.6(13) yes . . .
N2 C7 C8 110.0(13) yes . . 8_645
C7 C8 C9 116.8(12) yes 5_556 . .
C7 C8 C10 121.7(13) yes 5_556 . .
C9 C8 C10 121.3(12) yes . . .
C8 C9 C11 123.7(12) yes . . .
C8 C10 C12 119.1(12) yes . . .
C9 C11 C13 114.7(12) yes . . .
C10 C12 C13 120.6(11) yes . . .
C11 C13 C12 120.0(11) yes . . .
C11 C13 C14 118.5(11) yes . . .
C12 C13 C14 121.1(10) yes . . .
N1 C14 C13 109.3(10) yes . . .
N3 C15 C16 123.0(15) yes . . .
N3 C15 C20 116.1(13) yes . . .
C16 C15 C20 120.9(15) yes . . .
C15 C16 C17 116.4(16) yes . . .
C16 C17 C18 123.1(17) yes . . .
C17 C18 C19 114(2) yes . . .
C18 C19 C20 124(3) yes . . .
N4 C20 C15 116.3(16) yes . . .
N4 C20 C19 122(2) yes . . .
C15 C20 C19 121.2(19) yes . . .
N4 C21 C22 107.7(16) yes . . 3_555
C21 C22 C23 120.5(12) yes 2_555 . .
C21 C22 C24 119.7(12) yes 2_555 . .
C23 C22 C24 119.9(12) yes . . .
C22 C23 C25 116.0(14) yes . . .
C22 C24 C26 123.3(13) yes . . .
C23 C25 C27 125.1(16) yes . . .
C24 C26 C27 116.7(14) yes . . .
C25 C27 C26 118.7(13) yes . . .
C25 C27 C28 121.2(13) yes . . .
C26 C27 C28 120.0(12) yes . . .
N3 C28 C27 114.4(12) yes . . .
Pd1 N1 H1N 109.156 no . . .
C1 N1 H1N 109.141 no . . .
C14 N1 H1N 109.147 no . . .
Pd1 N2 H2N 105.848 no . . .
C6 N2 H2N 105.830 no . . .
C7 N2 H2N 105.839 no . . .
Pd2 N3 H3N 108.449 no . . .
C15 N3 H3N 108.443 no . . .
C28 N3 H3N 108.461 no . . .
Pd2 N4 H4N 104.785 no . . .
C20 N4 H4N 104.777 no . . .
C21 N4 H4N 104.771 no . . .
Cl1S C1S H1SA 109.871 no . . .
Cl1S C1S H1SB 109.873 no . . .
Cl1T C1S H1SA 109.881 no . . .
Cl1T C1S H1SB 109.858 no . . .
H1SA C1S H1SB 108.300 no . . .
C1 C2 H2 120.218 no . . .
C3 C2 H2 120.200 no . . .
Cl2S C2T H2SA 110.367 no . . .
Cl2S C2T H2SB 110.358 no . . .
Cl2T C2T H2SA 110.356 no . . .
Cl2T C2T H2SB 110.353 no . . .
H2SA C2T H2SB 108.563 no . . .
C2 C3 H3 118.757 no . . .
C4 C3 H3 118.785 no . . .
Cl3S C3S H3SA 112.427 no . . .
Cl3S C3S H3SB 112.433 no . . .
Cl3T C3S H3SA 112.444 no . . .
Cl3T C3S H3SB 112.457 no . . .
H3SA C3S H3SB 109.959 no . . .
C3 C4 H4 119.148 no . . .
C5 C4 H4 119.131 no . . .
C4 C5 H5 121.799 no . . .
C6 C5 H5 121.823 no . . .
N2 C7 H7A 109.674 no . . .
N2 C7 H7B 109.649 no . . .
C8 C7 H7A 109.663 no 8_645 . .
C8 C7 H7B 109.656 no 8_645 . .
H7A C7 H7B 108.146 no . . .
C8 C9 H9 118.135 no . . .
C11 C9 H9 118.149 no . . .
C8 C10 H10 120.450 no . . .
C12 C10 H10 120.438 no . . .
C9 C11 H11 122.643 no . . .
C13 C11 H11 122.646 no . . .
C10 C12 H12 119.697 no . . .
C13 C12 H12 119.664 no . . .
N1 C14 H14A 109.819 no . . .
N1 C14 H14B 109.821 no . . .
C13 C14 H14A 109.825 no . . .
C13 C14 H14B 109.833 no . . .
H14A C14 H14B 108.269 no . . .
C15 C16 H16 121.800 no . . .
C17 C16 H16 121.823 no . . .
C16 C17 H17 118.432 no . . .
C18 C17 H17 118.426 no . . .
C17 C18 H18 122.962 no . . .
C19 C18 H18 122.916 no . . .
C18 C19 H19 117.988 no . . .
C20 C19 H19 117.961 no . . .
N4 C21 H21A 110.157 no . . .
N4 C21 H21B 110.170 no . . .
C22 C21 H21A 110.157 no 3_555 . .
C22 C21 H21B 110.154 no 3_555 . .
H21A C21 H21B 108.484 no . . .
C22 C23 H23 121.995 no . . .
C25 C23 H23 122.034 no . . .
C22 C24 H24 118.345 no . . .
C26 C24 H24 118.350 no . . .
C23 C25 H25 117.448 no . . .
C27 C25 H25 117.442 no . . .
C24 C26 H26 121.646 no . . .
C27 C26 H26 121.641 no . . .
N3 C28 H28A 108.651 no . . .
N3 C28 H28B 108.672 no . . .
C27 C28 H28A 108.651 no . . .
C27 C28 H28B 108.679 no . . .
H28A C28 H28B 107.611 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -166.0(5) no . . . .
Cl1 Pd1 N1 C14 68.2(5) no . . . .
Cl2 Pd1 N2 C6 165.8(6) no . . . .
Cl2 Pd1 N2 C7 -64.3(6) no . . . .
N1 Pd1 N2 C6 -12.3(6) no . . . .
N1 Pd1 N2 C7 117.6(7) no . . . .
N2 Pd1 N1 C1 16.6(6) no . . . .
N2 Pd1 N1 C14 -109.2(6) no . . . .
Cl3 Pd2 N3 C15 -161.9(9) no . . . .
Cl3 Pd2 N3 C28 75.8(9) no . . . .
Cl4 Pd2 N4 C20 164.8(7) no . . . .
Cl4 Pd2 N4 C21 -63.9(8) no . . . .
N3 Pd2 N4 C20 -13.3(8) no . . . .
N3 Pd2 N4 C21 118.0(9) no . . . .
N4 Pd2 N3 C15 17.5(9) no . . . .
N4 Pd2 N3 C28 -104.8(9) no . . . .
O2W O2W O2W O2W -0(4) no 5_556 . 8_645 5_556
O2W O2W O2W O2W -0(4) no 8_645 . 5_556 8_645
Pd1 N1 C1 C2 162.1(8) no . . . .
Pd1 N1 C1 C6 -20.8(13) no . . . .
Pd1 N1 C14 C13 179.5(6) no . . . .
C1 N1 C14 C13 62.1(12) no . . . .
C14 N1 C1 C2 -80.5(13) no . . . .
C14 N1 C1 C6 96.5(13) no . . . .
Pd1 N2 C6 C1 4.7(12) no . . . .
Pd1 N2 C6 C5 -167.7(8) no . . . .
Pd1 N2 C7 C8 -53.2(12) no . . . 8_645
C6 N2 C7 C8 74.8(13) no . . . 8_645
C7 N2 C6 C1 -125.4(12) no . . . .
C7 N2 C6 C5 62.2(15) no . . . .
Pd2 N3 C15 C16 158.9(10) no . . . .
Pd2 N3 C15 C20 -19.5(16) no . . . .
Pd2 N3 C28 C27 176.7(9) no . . . .
C15 N3 C28 C27 54.3(17) no . . . .
C28 N3 C15 C16 -78.2(17) no . . . .
C28 N3 C15 C20 103.3(14) no . . . .
Pd2 N4 C20 C15 6.1(18) no . . . .
Pd2 N4 C20 C19 -167.3(14) no . . . .
Pd2 N4 C21 C22 -49.7(13) no . . . 3_555
C20 N4 C21 C22 80.5(14) no . . . 3_555
C21 N4 C20 C15 -128.7(16) no . . . .
C21 N4 C20 C19 58(2) no . . . .
N1 C1 C2 C3 176.8(11) no . . . .
N1 C1 C6 N2 11.6(17) no . . . .
N1 C1 C6 C5 -176.0(10) no . . . .
C2 C1 C6 N2 -171.3(11) no . . . .
C2 C1 C6 C5 1.1(19) no . . . .
C6 C1 C2 C3 -0.4(19) no . . . .
C1 C2 C3 C4 -0(3) no . . . .
C2 C3 C4 C5 0(3) no . . . .
C3 C4 C5 C6 1(3) no . . . .
C4 C5 C6 N2 170.5(13) no . . . .
C4 C5 C6 C1 -1(3) no . . . .
N2 C7 C8 C9 90.7(14) no . . 8_645 8_645
N2 C7 C8 C10 -85.7(14) no . . 8_645 8_645
C7 C8 C9 C11 178.0(11) no 5_556 . . .
C7 C8 C10 C12 -176.1(12) no 5_556 . . .
C9 C8 C10 C12 7.7(19) no . . . .
C10 C8 C9 C11 -5.6(19) no . . . .
C8 C9 C11 C13 2.8(19) no . . . .
C8 C10 C12 C13 -7.3(18) no . . . .
C9 C11 C13 C12 -2.3(17) no . . . .
C9 C11 C13 C14 -175.3(10) no . . . .
C10 C12 C13 C11 4.7(17) no . . . .
C10 C12 C13 C14 177.5(10) no . . . .
C11 C13 C14 N1 84.6(13) no . . . .
C12 C13 C14 N1 -88.3(13) no . . . .
N3 C15 C16 C17 -179.4(12) no . . . .
N3 C15 C20 N4 9(3) no . . . .
N3 C15 C20 C19 -177.9(14) no . . . .
C16 C15 C20 N4 -169.8(14) no . . . .
C16 C15 C20 C19 4(3) no . . . .
C20 C15 C16 C17 -1(3) no . . . .
C15 C16 C17 C18 -2(3) no . . . .
C16 C17 C18 C19 2(3) no . . . .
C17 C18 C19 C20 1(4) no . . . .
C18 C19 C20 N4 169.5(19) no . . . .
C18 C19 C20 C15 -3(4) no . . . .
N4 C21 C22 C23 88.5(15) no . . 3_555 3_555
N4 C21 C22 C24 -91.7(16) no . . 3_555 3_555
C21 C22 C23 C25 -179.8(16) no 2_555 . . .
C21 C22 C24 C26 -179.1(15) no 2_555 . . .
C23 C22 C24 C26 1(3) no . . . .
C24 C22 C23 C25 0(3) no . . . .
C22 C23 C25 C27 -4(3) no . . . .
C22 C24 C26 C27 2(2) no . . . .
C23 C25 C27 C26 7(3) no . . . .
C23 C25 C27 C28 -171.7(15) no . . . .
C24 C26 C27 C25 -5.1(19) no . . . .
C24 C26 C27 C28 173.4(12) no . . . .
C25 C27 C28 N3 85.1(17) no . . . .
C26 C27 C28 N3 -93.3(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C8 3.300(13) no . 8_645
Pd1 C9 3.289(12) no . 8_645
Pd2 C22 3.326(15) no . 3_555
Pd2 C23 3.367(18) no . 3_555
Cl1 C14 3.352(14) no . .
Cl2 C7 3.492(17) no . .
Cl3 C28 3.518(15) no . .
N1 C11 3.266(17) no . .
N1 C12 3.357(15) no . .
N2 C9 3.292(16) no . 8_645
N2 C10 3.290(17) no . 8_645
N3 C25 3.35(3) no . .
N3 C26 3.47(2) no . .
N4 C23 3.33(2) no . 3_555
N4 C24 3.301(19) no . 3_555
C1 C4 2.75(3) no . .
C1 C7 3.56(3) no . .
C1 C12 3.319(17) no . .
C1 C13 3.051(18) no . .
C2 C5 2.72(3) no . .
C2 C12 3.07(2) no . .
C2 C13 3.12(2) no . .
C2 C14 3.27(2) no . .
C3 C6 2.67(3) no . .
C5 C7 3.23(3) no . .
C6 C8 3.185(19) no . 8_645
C6 C10 3.359(18) no . 8_645
C6 C14 3.390(18) no . .
C8 C13 2.773(18) no . .
C9 C12 2.730(17) no . .
C10 C11 2.856(19) no . .
C10 C14 3.587(18) no . 5_556
C15 C18 2.85(3) no . .
C15 C26 3.28(2) no . .
C15 C27 2.96(2) no . .
C16 C19 2.78(4) no . .
C16 C26 3.10(3) no . .
C16 C27 3.06(2) no . .
C16 C28 3.25(2) no . .
C17 C20 2.78(3) no . .
C19 C21 3.04(3) no . .
C20 C22 3.15(3) no . 3_555
C20 C24 3.38(3) no . 3_555
C20 C28 3.36(3) no . .
C22 C27 2.824(18) no . .
C23 C26 2.87(3) no . .
C24 C25 2.74(3) no . .
Pd1 Pd1 3.2002(14) no . 24_656
Pd2 C5 3.562(16) no . 24_656
Cl1 N1 3.185(11) no . 24_656
Cl1 C1S 3.39(3) no . .
Cl1 C2T 3.59(4) no . .
Cl1S C18 3.48(4) no . .
Cl2 N2 3.366(11) no . 24_656
Cl2 N4 3.159(13) no . .
Cl2 C1 3.555(13) no . 24_656
Cl2 C6 3.305(13) no . 24_656
Cl2 C19 3.48(3) no . .
Cl2 C21 3.466(16) no . .
Cl3 C3S 3.58(4) no . 24_656
Cl3S C7 3.50(3) no . .
Cl4 N2 3.559(11) no . 24_656
Cl4 C7 3.354(18) no . 24_656
O1W N3 2.90(4) no . .
O1W C15 3.45(4) no . .
O1W C16 3.41(4) no . .
O3W C28 3.58(3) no . .
O3W C28 3.58(3) no . 2_555
O3W C28 3.58(3) no . 3_555
O4W O4W 2.91(5) no . 2_555
O4W O4W 2.91(5) no . 3_555
O4W C18 3.46(4) no . .
N1 Cl1 3.185(11) no . 24_656
N2 Cl2 3.366(11) no . 24_656
N2 Cl4 3.559(11) no . 24_656
N3 O1W 2.90(4) no . .
N4 Cl2 3.159(13) no . .
C1 Cl2 3.555(13) no . 24_656
C1S Cl1 3.39(3) no . .
C2T Cl1 3.59(4) no . .
C2T C18 3.47(4) no . .
C3S Cl3 3.58(4) no . 24_656
C5 Pd2 3.562(16) no . 24_656
C6 Cl2 3.305(13) no . 24_656
C7 Cl3S 3.50(3) no . .
C7 Cl4 3.354(18) no . 24_656
C15 O1W 3.45(4) no . .
C16 O1W 3.41(4) no . .
C18 Cl1S 3.48(4) no . .
C18 O4W 3.46(4) no . .
C18 C2T 3.47(4) no . .
C19 Cl2 3.48(3) no . .
C21 Cl2 3.466(16) no . .
C28 O3W 3.58(3) no . .
Pd1 H7A 3.2459 no . .
Pd1 H9 3.0215 no . 8_645
Pd1 H14A 2.9355 no . .
Pd1 H14B 2.9455 no . .
Pd2 H21A 3.3743 no . .
Pd2 H23 3.2053 no . 3_555
Pd2 H28A 3.0445 no . .
Pd2 H28B 2.9889 no . .
Cl1 H1N 3.0498 no . .
Cl1 H14B 2.7286 no . .
Cl2 H2N 3.0324 no . .
Cl2 H7A 2.9938 no . .
Cl2 H9 2.9368 no . 8_645
Cl3 H3N 2.9034 no . .
Cl3 H28A 2.9904 no . .
Cl4 H4N 3.0586 no . .
Cl4 H21A 3.1700 no . .
Cl4 H23 3.0449 no . 3_555
N1 H2 2.6139 no . .
N1 H2N 3.3784 no . .
N1 H11 3.3329 no . .
N1 H12 3.4138 no . .
N2 H1N 3.4484 no . .
N2 H5 2.7899 no . .
N2 H9 3.2674 no . 8_645
N2 H10 3.2956 no . 8_645
N2 H14A 3.3478 no . .
N3 H4N 3.2939 no . .
N3 H16 2.7563 no . .
N3 H25 3.3747 no . .
N3 H26 3.5867 no . .
N4 H3N 3.3982 no . .
N4 H19 2.5641 no . .
N4 H23 3.4096 no . 3_555
N4 H24 3.3299 no . 3_555
N4 H28B 3.3304 no . .
C1 H2N 2.9142 no . .
C1 H3 3.2408 no . .
C1 H5 3.2680 no . .
C1 H10 3.5433 no . 8_645
C1 H12 3.1405 no . .
C1 H14A 2.7512 no . .
C1 H14B 3.3439 no . .
C2 H1N 2.5805 no . .
C2 H4 3.1808 no . .
C2 H12 3.0522 no . .
C3 H5 3.1457 no . .
C4 H2 3.1699 no . .
C5 H2N 2.7132 no . .
C5 H3 3.1392 no . .
C5 H7B 2.8763 no . .
C5 H10 3.2738 no . 8_645
C6 H1N 3.0821 no . .
C6 H2 3.1625 no . .
C6 H4 3.2430 no . .
C6 H7A 3.3960 no . .
C6 H7B 2.7029 no . .
C6 H10 3.0121 no . 8_645
C6 H14A 3.2719 no . .
C7 H5 3.0912 no . .
C7 H9 2.5467 no . 8_645
C7 H10 2.6560 no . 8_645
C8 H2N 3.2865 no . 5_556
C8 H11 3.3151 no . .
C8 H12 3.1994 no . .
C8 H14A 2.7816 no . 5_556
C9 H2 3.5729 no . .
C9 H7A 2.5330 no . 5_556
C9 H7B 3.2150 no . 5_556
C9 H10 3.2201 no . .
C9 H14A 2.9535 no . 5_556
C10 H2 3.3972 no . .
C10 H7A 3.2473 no . 5_556
C10 H7B 2.6259 no . 5_556
C10 H9 3.2025 no . .
C10 H12 3.2259 no . 5_556
C10 H14A 2.6670 no . 5_556
C11 H1N 3.0314 no . .
C11 H2 3.1785 no . .
C11 H12 3.3274 no . .
C11 H14A 3.3390 no . .
C11 H14A 3.1612 no . 5_556
C11 H14B 2.6789 no . .
C12 H2 2.8752 no . .
C12 H11 3.3500 no . .
C12 H12 3.2949 no . 5_556
C12 H14A 2.7293 no . .
C12 H14A 2.8587 no . 5_556
C12 H14B 3.3788 no . .
C13 H1N 2.6735 no . .
C13 H2 2.7859 no . .
C13 H9 3.2463 no . .
C13 H10 3.3125 no . .
C13 H14A 3.0617 no . 5_556
C14 H2 3.2636 no . .
C14 H11 2.7372 no . .
C14 H12 2.7706 no . .
C15 H4N 2.9357 no . .
C15 H17 3.3098 no . .
C15 H19 3.1773 no . .
C15 H26 3.2260 no . .
C15 H28A 3.3205 no . .
C15 H28B 2.7293 no . .
C16 H3N 2.6522 no . .
C16 H18 3.3646 no . .
C16 H26 3.2607 no . .
C17 H19 3.2496 no . .
C18 H16 3.3457 no . .
C19 H4N 2.5682 no . .
C19 H17 3.2689 no . .
C19 H21B 2.6823 no . .
C19 H24 3.2383 no . 3_555
C20 H3N 3.0783 no . .
C20 H16 3.2889 no . .
C20 H18 3.3173 no . .
C20 H21A 3.3410 no . .
C20 H21B 2.6273 no . .
C20 H24 3.0881 no . 3_555
C20 H28B 3.2320 no . .
C21 H19 2.7823 no . .
C21 H23 2.7445 no . 3_555
C21 H24 2.6103 no . 3_555
C22 H4N 3.2405 no . 2_555
C22 H25 3.2661 no . .
C22 H26 3.3111 no . .
C22 H28B 2.8216 no . 2_555
C23 H16 3.4838 no . .
C23 H21A 2.6485 no . 2_555
C23 H21B 3.3180 no . 2_555
C23 H24 3.2957 no . .
C23 H28B 3.0624 no . 2_555
C24 H16 3.3782 no . .
C24 H21A 3.2440 no . 2_555
C24 H21B 2.5825 no . 2_555
C24 H23 3.3093 no . .
C24 H26 3.1005 no . 2_555
C24 H28B 2.7023 no . 2_555
C25 H3N 3.1728 no . .
C25 H16 3.0911 no . .
C25 H26 3.2879 no . .
C25 H28A 2.6172 no . .
C25 H28B 3.2515 no . .
C25 H28B 3.1216 no . 2_555
C26 H16 3.0073 no . .
C26 H25 3.2733 no . .
C26 H26 3.0442 no . 2_555
C26 H28A 3.2939 no . .
C26 H28B 2.6164 no . .
C26 H28B 2.8608 no . 2_555
C27 H3N 2.7759 no . .
C27 H16 2.7872 no . .
C27 H23 3.3047 no . .
C27 H24 3.2948 no . .
C27 H28B 3.1184 no . 2_555
C28 H16 3.2783 no . .
C28 H25 2.6221 no . .
C28 H26 2.7457 no . .
H1N H2 2.4782 no . .
H1N H11 2.9247 no . .
H1N H14A 2.7973 no . .
H1N H14B 2.3026 no . .
H2 H3 2.3197 no . .
H2 H12 3.1517 no . .
H2N H5 2.7563 no . .
H2N H7A 2.2949 no . .
H2N H7B 2.4076 no . .
H3 H4 2.1889 no . .
H3N H16 2.6054 no . .
H3N H25 3.0340 no . .
H3N H28A 2.3398 no . .
H3N H28B 2.8308 no . .
H4 H5 2.3127 no . .
H4N H19 2.5474 no . .
H4N H21A 2.2822 no . .
H4N H21B 2.4269 no . .
H5 H7B 2.5065 no . .
H5 H10 3.4182 no . 8_645
H7A H9 2.3055 no . 8_645
H7A H10 3.5448 no . 8_645
H7B H9 3.4249 no . 8_645
H7B H10 2.4991 no . 8_645
H9 H11 2.3778 no . .
H9 H14A 3.5006 no . 5_556
H10 H12 2.3330 no . .
H10 H12 2.9530 no . 5_556
H10 H14A 3.0674 no . 5_556
H11 H14B 2.5442 no . .
H12 H12 3.1632 no . 5_556
H12 H12 3.1632 no . 8_645
H12 H14A 2.5702 no . .
H12 H14A 3.4235 no . 5_556
H16 H17 2.4175 no . .
H16 H25 3.5709 no . .
H16 H26 3.4368 no . .
H17 H18 2.3413 no . .
H18 H19 2.4437 no . .
H19 H21A 3.4597 no . .
H19 H21B 2.1949 no . .
H19 H24 3.2696 no . 3_555
H21A H23 2.5349 no . 3_555
H21A H24 3.4802 no . 3_555
H21B H24 2.3811 no . 3_555
H23 H25 2.3416 no . .
H24 H26 2.3595 no . .
H24 H26 2.9205 no . 2_555
H24 H28B 3.1456 no . 2_555
H25 H28A 2.4140 no . .
H25 H28B 3.4858 no . .
H26 H26 2.8278 no . 2_555
H26 H26 2.8278 no . 3_555
H26 H28A 3.5724 no . .
H26 H28B 2.4727 no . .
H26 H28B 3.3586 no . 2_555
Pd1 H1N 3.5707 no . 24_656
Pd2 H5 2.7601 no . 24_656
Cl1 H1N 2.4101 no . 24_656
Cl1 H1SA 2.9797 no . .
Cl1 H1SB 2.8927 no . .
Cl1 H2SA 2.8179 no . .
Cl1S H9 3.4956 no . 8_645
Cl1S H11 3.3250 no . 8_645
Cl1S H18 2.8340 no . .
Cl1S H19 3.2764 no . .
Cl1T H3 3.3279 no . 24_656
Cl1T H17 3.0279 no . 22_655
Cl1T H18 3.3336 no . .
Cl1T H18 3.1765 no . 22_655
Cl2 H2N 2.7937 no . 24_656
Cl2 H4N 2.3285 no . .
Cl2 H19 2.9384 no . .
Cl2 H21A 3.3327 no . .
Cl2 H21B 3.3084 no . .
Cl2 H1SA 2.8978 no . .
Cl2 H2SA 2.8303 no . .
Cl2S H9 3.4797 no . 8_645
Cl2S H11 3.2599 no . 8_645
Cl2S H18 3.1875 no . .
Cl2S H19 3.5291 no . .
Cl2T H2 3.5239 no . 24_656
Cl2T H17 2.9329 no . 22_655
Cl2T H18 3.2540 no . 22_655
Cl3 H3SB 2.7996 no . 24_656
Cl3S H7A 3.0291 no . .
Cl3S H7B 3.2412 no . .
Cl3S H17 3.0102 no . 3_555
Cl3S H21B 3.3440 no . .
Cl3T H3 2.9711 no . 8_645
Cl3T H7B 2.9823 no . .
Cl3T H10 3.4925 no . 8_645
Cl4 H2N 2.9065 no . 24_656
Cl4 H3SB 2.9219 no . 24_656
Cl4 H5 3.2326 no . 24_656
Cl4 H7A 3.1444 no . 24_656
Cl4 H7B 2.9515 no . 24_656
Cl4 H21A 2.8054 no . 24_656
Cl4 H23 3.4743 no . 20_656
O1W H3N 1.9851 no . .
O1W H4 3.2096 no . 24_656
O1W H16 2.9376 no . .
O1W H25 3.3263 no . .
O2W H14B 2.9624 no . .
O2W H14B 3.2305 no . 5_556
O3W H28A 2.9988 no . .
O3W H28A 2.9988 no . 2_555
O3W H28A 2.9988 no . 3_555
O3W H28B 3.4984 no . .
O3W H28B 3.4984 no . 2_555
O3W H28B 3.4984 no . 3_555
O4W H18 3.5314 no . .
O4W H24 3.4156 no . .
O4W H24 3.1861 no . 3_555
O4W H26 3.0017 no . .
N4 H5 3.3090 no . 24_656
C1 H2SA 3.5999 no . 24_656
C1S H18 3.4710 no . .
C2 H1SA 3.2737 no . 24_656
C2 H2SA 3.1295 no . 24_656
C2T H18 3.1586 no . .
C2T H19 3.4815 no . .
C3 H1SA 3.4292 no . 24_656
C3 H2SA 3.3510 no . 24_656
C3 H2SB 3.4725 no . 24_656
C3S H7B 3.2700 no . .
C3S H17 3.5577 no . 3_555
C5 H4N 3.0742 no . 24_656
C6 H4N 3.5645 no . 24_656
C15 H4 3.4477 no . 24_656
C17 H2SB 3.4226 no . .
C18 H2SB 2.6171 no . .
C19 H2SB 2.9981 no . .
C21 H7A 3.2604 no . .
H1N Pd1 3.5707 no . 24_656
H1N Cl1 2.4101 no . 24_656
H2 Cl2T 3.5239 no . 24_656
H2 H1SA 3.3357 no . 24_656
H2 H2SA 3.1875 no . 24_656
H2N Cl2 2.7937 no . 24_656
H2N Cl4 2.9065 no . 24_656
H2N H2N 3.3220 no . 24_656
H2N H4N 3.0378 no . 24_656
H3 Cl1T 3.3279 no . 24_656
H3 Cl3T 2.9711 no . 5_556
H3 H1SA 3.5807 no . 24_656
H3 H2SA 3.5377 no . 24_656
H3 H2SB 3.3369 no . 24_656
H3SA H16 3.3652 no . 3_555
H3SA H17 3.0937 no . 3_555
H3SB Cl3 2.7996 no . 24_656
H3SB Cl4 2.9219 no . 24_656
H3SB H7B 3.0370 no . .
H3N O1W 1.9851 no . .
H3N H4 3.4249 no . 24_656
H3N H5 3.5382 no . 24_656
H4 O1W 3.2096 no . 24_656
H4 C15 3.4477 no . 24_656
H4 H3N 3.4249 no . 24_656
H4N Cl2 2.3285 no . .
H4N C5 3.0742 no . 24_656
H4N C6 3.5645 no . 24_656
H4N H2N 3.0378 no . 24_656
H4N H5 2.8662 no . 24_656
H5 Pd2 2.7601 no . 24_656
H5 Cl4 3.2326 no . 24_656
H5 N4 3.3090 no . 24_656
H5 H3N 3.5382 no . 24_656
H5 H4N 2.8662 no . 24_656
H7A Cl3S 3.0291 no . .
H7A Cl4 3.1444 no . 24_656
H7A C21 3.2604 no . .
H7A H21A 2.7254 no . .
H7A H21B 2.8903 no . .
H7B Cl3S 3.2412 no . .
H7B Cl3T 2.9823 no . .
H7B Cl4 2.9515 no . 24_656
H7B C3S 3.2700 no . .
H7B H3SB 3.0370 no . .
H9 Cl1S 3.4956 no . 5_556
H9 Cl2S 3.4797 no . 5_556
H9 H19 3.4296 no . 5_556
H9 H21B 3.5750 no . 5_556
H10 Cl3T 3.4925 no . 5_556
H11 Cl1S 3.3250 no . 5_556
H11 Cl2S 3.2599 no . 5_556
H14B O2W 2.9624 no . .
H14B O2W 3.2305 no . 8_645
H16 O1W 2.9376 no . .
H16 H3SA 3.3652 no . 2_555
H17 Cl1T 3.0279 no . 22_655
H17 Cl2T 2.9329 no . 22_655
H17 Cl3S 3.0102 no . 2_555
H17 C3S 3.5577 no . 2_555
H17 H3SA 3.0937 no . 2_555
H18 Cl1S 2.8340 no . .
H18 Cl1T 3.3336 no . .
H18 Cl1T 3.1765 no . 22_655
H18 Cl2S 3.1875 no . .
H18 Cl2T 3.2540 no . 22_655
H18 O4W 3.5314 no . .
H18 C1S 3.4710 no . .
H18 C2T 3.1586 no . .
H18 H1SA 3.5878 no . .
H18 H2SB 2.4256 no . .
H19 Cl1S 3.2764 no . .
H19 Cl2 2.9384 no . .
H19 Cl2S 3.5291 no . .
H19 C2T 3.4815 no . .
H19 H9 3.4296 no . 8_645
H19 H1SA 3.3452 no . .
H19 H2SA 3.4561 no . .
H19 H2SB 3.0428 no . .
H21A Cl2 3.3327 no . .
H21A Cl4 2.8054 no . 24_656
H21A H7A 2.7254 no . .
H21B Cl2 3.3084 no . .
H21B Cl3S 3.3440 no . .
H21B H7A 2.8903 no . .
H21B H9 3.5750 no . 8_645
H23 Cl4 3.4743 no . 17_566
H23 H23 3.4113 no . 16_566
H24 O4W 3.4156 no . .
H24 O4W 3.1861 no . 2_555
H25 O1W 3.3263 no . .
H26 O4W 3.0017 no . .
H28A O3W 2.9988 no . .
H28B O3W 3.4984 no . .
H1SA Cl1 2.9797 no . .
H1SA Cl2 2.8978 no . .
H1SA C2 3.2737 no . 24_656
H1SA C3 3.4292 no . 24_656
H1SA H2 3.3357 no . 24_656
H1SA H3 3.5807 no . 24_656
H1SA H18 3.5878 no . .
H1SA H19 3.3452 no . .
H1SB Cl1 2.8927 no . .
H2SA Cl1 2.8179 no . .
H2SA Cl2 2.8303 no . .
H2SA C1 3.5999 no . 24_656
H2SA C2 3.1295 no . 24_656
H2SA C3 3.3510 no . 24_656
H2SA H2 3.1875 no . 24_656
H2SA H3 3.5377 no . 24_656
H2SA H19 3.4561 no . .
H2SB C3 3.4725 no . 24_656
H2SB C17 3.4226 no . .
H2SB C18 2.6171 no . .
H2SB C19 2.9981 no . .
H2SB H3 3.3369 no . 24_656
H2SB H18 2.4256 no . .
H2SB H19 3.0428 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . . 24_656 3.185(11) 0.930 2.410 140.7 no
N3 H3N O1W . . . 2.90(4) 0.930 1.985 166.2 no
N4 H4N Cl2 . . . 3.159(13) 0.930 2.328 148.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_M-MMF-2-gulonicacid
_database_code_depnum_ccdc_archive 'CCDC 989065'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.82 H106.67 Cl21.63 N12 O6.52 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.82(C H2 Cl2), 6.52(H2 O)'
_chemical_formula_weight         2851.97
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.493(3)
_cell_length_b                   31.493(3)
_cell_length_c                   31.493(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     31236(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25781
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11355.68
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_T_max  0.850

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            154203
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (-100 00-1 0-10), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. 
Hydrogen atoms of water molecules were not located.
;
_reflns_number_total             11897
_reflns_number_gt                10346
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2137
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11897
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5623 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.17(8)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1T Cl 0.4267(9) 0.8003(8) 0.4377(7) 0.191(10) Uiso 0.52(3) 24 d . . .
H3SA H 0.2794 0.5506 0.6313 0.1263 Uiso 0.606(19) 24 calc R . .
H3SB H 0.3077 0.5214 0.6626 0.1263 Uiso 0.606(19) 24 calc R . .
Pd1 Pd 0.28351(2) 0.73451(2) 0.53835(2) 0.04422(18) Uani 1.0 24 d . . .
Cl1 Cl 0.32367(10) 0.68835(10) 0.49812(9) 0.0615(7) Uani 1.0 24 d . . .
Cl2 Cl 0.31165(8) 0.79441(9) 0.50598(9) 0.0541(6) Uani 1.0 24 d . . .
N1 N 0.2584(4) 0.6857(3) 0.5724(3) 0.054(3) Uani 1.0 24 d . . .
N2 N 0.2454(3) 0.7708(3) 0.5736(3) 0.0403(17) Uani 1.0 24 d . . .
C1 C 0.2204(4) 0.7015(4) 0.5960(3) 0.049(3) Uani 1.0 24 d . . .
C2 C 0.1918(5) 0.6740(5) 0.6173(5) 0.068(4) Uani 1.0 24 d . . .
C3 C 0.1549(6) 0.6910(6) 0.6323(5) 0.077(5) Uani 1.0 24 d . . .
C4 C 0.1465(5) 0.7314(7) 0.6290(6) 0.089(6) Uani 1.0 24 d . . .
C5 C 0.1755(4) 0.7600(5) 0.6099(4) 0.059(3) Uani 1.0 24 d . . .
C6 C 0.2129(3) 0.7439(4) 0.5937(4) 0.049(3) Uani 1.0 24 d . . .
C7 C 0.2725(4) 0.7963(3) 0.6055(4) 0.049(3) Uani 1.0 24 d . . .
C8 C 0.2447(4) 0.8238(4) 0.6348(4) 0.050(3) Uani 1.0 24 d . . .
C9 C 0.2339(4) 0.8646(4) 0.6211(4) 0.049(3) Uani 1.0 24 d . . .
C10 C 0.2294(4) 0.8081(3) 0.6744(3) 0.044(2) Uani 1.0 24 d . . .
C11 C 0.2065(4) 0.8889(4) 0.6472(4) 0.048(3) Uani 1.0 24 d . . .
C12 C 0.2023(4) 0.8327(4) 0.6995(4) 0.049(3) Uani 1.0 24 d . . .
C13 C 0.1910(4) 0.8731(4) 0.6841(4) 0.055(3) Uani 1.0 24 d . . .
C14 C 0.2910(5) 0.6605(4) 0.5987(4) 0.063(4) Uani 1.0 24 d . . .
H1N H 0.2479 0.6666 0.5524 0.0646 Uiso 1.0 24 calc R . .
H2 H 0.1982 0.6447 0.6209 0.0814 Uiso 1.0 24 calc R . .
H2N H 0.2318 0.7900 0.5557 0.0483 Uiso 1.0 24 calc R . .
H3 H 0.1347 0.6729 0.6456 0.0925 Uiso 1.0 24 calc R . .
H4 H 0.1203 0.7420 0.6395 0.1069 Uiso 1.0 24 calc R . .
H5 H 0.1694 0.7895 0.6084 0.0706 Uiso 1.0 24 calc R . .
H7A H 0.2895 0.7764 0.6229 0.0591 Uiso 1.0 24 calc R . .
H7B H 0.2924 0.8148 0.5897 0.0591 Uiso 1.0 24 calc R . .
H9 H 0.2446 0.8756 0.5951 0.0593 Uiso 1.0 24 calc R . .
H10 H 0.2376 0.7806 0.6838 0.0530 Uiso 1.0 24 calc R . .
H11 H 0.1988 0.9168 0.6387 0.0573 Uiso 1.0 24 calc R . .
H12 H 0.1918 0.8226 0.7259 0.0589 Uiso 1.0 24 calc R . .
H14A H 0.2762 0.6392 0.6165 0.0757 Uiso 1.0 24 calc R . .
H14B H 0.3107 0.6453 0.5795 0.0757 Uiso 1.0 24 calc R . .
Pd2 Pd 0.32677(3) 0.56519(4) 0.41336(4) 0.0692(4) Uani 1.0 24 d . . .
Cl3 Cl 0.25950(10) 0.57497(13) 0.44067(14) 0.0852(12) Uani 1.0 24 d . . .
Cl4 Cl 0.30320(15) 0.5282(3) 0.35605(19) 0.134(3) Uani 1.0 24 d . . .
N3 N 0.3527(4) 0.5992(4) 0.4618(5) 0.075(4) Uani 1.0 24 d . . .
N4 N 0.3858(4) 0.5605(4) 0.3931(4) 0.071(4) Uani 1.0 24 d . . .
C15 C 0.3962(5) 0.6100(4) 0.4502(6) 0.075(5) Uani 1.0 24 d . . .
C16 C 0.4191(7) 0.6381(6) 0.4735(11) 0.126(10) Uani 1.0 24 d . . .
C17 C 0.4605(6) 0.6533(5) 0.4601(10) 0.117(9) Uani 1.0 24 d . . .
C18 C 0.4760(6) 0.6385(5) 0.4215(7) 0.091(6) Uani 1.0 24 d . . .
C19 C 0.4518(4) 0.6071(6) 0.3974(7) 0.086(5) Uani 1.0 24 d . . .
C20 C 0.4127(4) 0.5927(4) 0.4152(5) 0.065(4) Uani 1.0 24 d . . .
C21 C 0.4041(4) 0.5154(4) 0.4008(5) 0.065(4) Uani 1.0 24 d . . .
C22 C 0.4510(4) 0.5103(4) 0.3881(4) 0.056(3) Uani 1.0 24 d . . .
C23 C 0.4610(6) 0.5005(5) 0.3468(5) 0.075(4) Uani 1.0 24 d . . .
C24 C 0.4831(4) 0.5162(4) 0.4175(5) 0.062(3) Uani 1.0 24 d . . .
C25 C 0.5022(4) 0.4988(5) 0.3335(4) 0.063(4) Uani 1.0 24 d . . .
C26 C 0.5248(4) 0.5167(4) 0.4055(4) 0.056(3) Uani 1.0 24 d . . .
C27 C 0.5354(4) 0.5075(5) 0.3623(4) 0.061(3) Uani 1.0 24 d . . .
C28 C 0.3489(4) 0.5809(5) 0.5060(5) 0.068(4) Uani 1.0 24 d . . .
H3N H 0.3379 0.6248 0.4624 0.0903 Uiso 1.0 24 calc R . .
H4N H 0.3863 0.5660 0.3641 0.0851 Uiso 1.0 24 calc R . .
H16 H 0.4077 0.6482 0.4995 0.1513 Uiso 1.0 24 calc R . .
H17 H 0.4763 0.6727 0.4770 0.1406 Uiso 1.0 24 calc R . .
H18 H 0.5023 0.6488 0.4108 0.1092 Uiso 1.0 24 calc R . .
H19 H 0.4617 0.5967 0.3709 0.1028 Uiso 1.0 24 calc R . .
H21A H 0.4011 0.5084 0.4313 0.0783 Uiso 1.0 24 calc R . .
H21B H 0.3869 0.4946 0.3846 0.0783 Uiso 1.0 24 calc R . .
H23 H 0.4389 0.4949 0.3271 0.0897 Uiso 1.0 24 calc R . .
H24 H 0.4761 0.5199 0.4466 0.0740 Uiso 1.0 24 calc R . .
H25 H 0.5085 0.4916 0.3049 0.0759 Uiso 1.0 24 calc R . .
H26 H 0.5464 0.5231 0.4255 0.0667 Uiso 1.0 24 calc R . .
H28A H 0.3668 0.5976 0.5258 0.0817 Uiso 1.0 24 calc R . .
H28B H 0.3191 0.5832 0.5157 0.0817 Uiso 1.0 24 calc R . .
Cl1S Cl 0.4360(9) 0.7614(9) 0.5190(7) 0.180(9) Uiso 0.52(3) 24 d . . .
Cl2S Cl 0.4346(5) 0.7457(6) 0.5237(4) 0.116(5) Uiso 0.48(3) 24 d . . .
Cl2T Cl 0.4482(5) 0.7710(5) 0.4337(4) 0.124(6) Uiso 0.48(3) 24 d . . .
C1S C 0.4141(13) 0.7540(9) 0.4673(9) 0.088(12) Uiso 0.52(3) 24 d . . .
C2S C 0.4115(7) 0.7646(15) 0.4759(7) 0.079(11) Uiso 0.48(3) 24 d . . .
Cl3S Cl 0.3511(4) 0.5698(4) 0.6265(4) 0.125(5) Uiso 0.606(19) 24 d . . .
Cl3T Cl 0.2971(5) 0.5876(5) 0.6921(5) 0.160(6) Uiso 0.606(19) 24 d . . .
C3S C 0.3037(9) 0.5504(10) 0.6512(10) 0.105(10) Uiso 0.606(19) 24 d . . .
O1W O 0.3968(9) 0.5888(9) 0.3067(9) 0.129(13) Uiso 0.69(6) 24 d . . .
O2W O 0.4011(4) 0.4011(4) 0.4011(4) 0.050(8) Uiso 0.71(7) 8 d . . .
O3W O 0.3688(13) 0.8688(13) 0.6312(13) 0.24(3) Uiso 1.0 8 d . . .
O4W O 0.1942(8) 0.7189(9) 0.7414(9) 0.164(15) Uiso 0.91(9) 24 d . . .
H1SA H 0.4265 0.7285 0.4537 0.1053 Uiso 0.52(3) 24 calc R . .
H1SB H 0.3829 0.7502 0.4690 0.1053 Uiso 0.52(3) 24 calc R . .
H2SA H 0.3891 0.7445 0.4669 0.0948 Uiso 0.48(3) 24 calc R . .
H2SB H 0.3978 0.7923 0.4816 0.0948 Uiso 0.48(3) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1T C1S 1.78(4) yes . .
Pd1 Cl1 2.306(4) yes . .
Pd1 Cl2 2.320(3) yes . .
Pd1 N1 2.035(10) yes . .
Pd1 N2 1.995(8) yes . .
N1 C1 1.493(15) yes . .
N1 C14 1.540(17) yes . .
N2 C6 1.474(13) yes . .
N2 C7 1.541(14) yes . .
C1 C2 1.417(18) yes . .
C1 C6 1.359(17) yes . .
C2 C3 1.37(3) yes . .
C3 C4 1.30(3) yes . .
C4 C5 1.41(3) yes . .
C5 C6 1.379(16) yes . .
C7 C8 1.538(16) yes . .
C8 C9 1.398(15) yes . .
C8 C10 1.425(16) yes . .
C9 C11 1.418(16) yes . .
C10 C12 1.399(15) yes . .
C11 C13 1.354(16) yes . .
C12 C13 1.404(16) yes . .
C13 C14 1.526(18) yes . 5_466
Pd2 Cl3 2.307(4) yes . .
Pd2 Cl4 2.273(8) yes . .
Pd2 N3 2.036(14) yes . .
Pd2 N4 1.971(12) yes . .
N3 C15 1.458(19) yes . .
N3 C28 1.51(2) yes . .
N4 C20 1.497(18) yes . .
N4 C21 1.551(17) yes . .
C15 C16 1.36(3) yes . .
C15 C20 1.34(3) yes . .
C16 C17 1.45(3) yes . .
C17 C18 1.39(4) yes . .
C18 C19 1.46(3) yes . .
C19 C20 1.43(2) yes . .
C21 C22 1.540(17) yes . .
C22 C23 1.37(2) yes . .
C22 C24 1.383(18) yes . .
C23 C25 1.36(2) yes . .
C24 C26 1.366(18) yes . .
C25 C27 1.411(17) yes . .
C26 C27 1.431(17) yes . .
C27 C28 1.493(18) yes . 2_555
Cl1S C1S 1.78(4) yes . .
Cl2S C2S 1.77(3) yes . .
Cl2T C2S 1.77(3) yes . .
Cl3S C3S 1.79(3) yes . .
Cl3T C3S 1.75(4) yes . .
H3SA C3S 0.990 no . .
H3SB C3S 0.990 no . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.54(11) yes . . .
Cl1 Pd1 N1 91.5(3) yes . . .
Cl1 Pd1 N2 175.5(3) yes . . .
Cl2 Pd1 N1 174.0(3) yes . . .
Cl2 Pd1 N2 90.5(3) yes . . .
N1 Pd1 N2 84.6(4) yes . . .
Pd1 N1 C1 108.8(7) yes . . .
Pd1 N1 C14 114.4(8) yes . . .
C1 N1 C14 116.0(9) yes . . .
Pd1 N2 C6 109.1(6) yes . . .
Pd1 N2 C7 109.2(6) yes . . .
C6 N2 C7 113.8(8) yes . . .
N1 C1 C2 122.7(11) yes . . .
N1 C1 C6 116.1(10) yes . . .
C2 C1 C6 121.1(11) yes . . .
C1 C2 C3 117.6(13) yes . . .
C2 C3 C4 121.8(16) yes . . .
C3 C4 C5 121.6(16) yes . . .
C4 C5 C6 118.3(14) yes . . .
N2 C6 C1 117.9(9) yes . . .
N2 C6 C5 122.8(11) yes . . .
C1 C6 C5 119.3(11) yes . . .
N2 C7 C8 111.7(8) yes . . .
C7 C8 C9 117.9(10) yes . . .
C7 C8 C10 121.6(9) yes . . .
C9 C8 C10 120.5(10) yes . . .
C8 C9 C11 117.7(10) yes . . .
C8 C10 C12 120.5(9) yes . . .
C9 C11 C13 121.2(11) yes . . .
C10 C12 C13 117.4(10) yes . . .
C11 C13 C12 122.6(11) yes . . .
C11 C13 C14 116.9(11) yes . . 5_466
C12 C13 C14 120.5(11) yes . . 5_466
N1 C14 C13 109.3(9) yes . . 8_656
Cl3 Pd2 Cl4 93.70(17) yes . . .
Cl3 Pd2 N3 91.0(4) yes . . .
Cl3 Pd2 N4 175.4(4) yes . . .
Cl4 Pd2 N3 175.0(4) yes . . .
Cl4 Pd2 N4 90.7(4) yes . . .
N3 Pd2 N4 84.5(5) yes . . .
Pd2 N3 C15 108.1(11) yes . . .
Pd2 N3 C28 117.2(9) yes . . .
C15 N3 C28 113.2(12) yes . . .
Pd2 N4 C20 109.4(9) yes . . .
Pd2 N4 C21 111.6(8) yes . . .
C20 N4 C21 109.7(10) yes . . .
N3 C15 C16 121.1(17) yes . . .
N3 C15 C20 118.7(13) yes . . .
C16 C15 C20 120.2(16) yes . . .
C15 C16 C17 122(3) yes . . .
C16 C17 C18 117(2) yes . . .
C17 C18 C19 119.8(16) yes . . .
C18 C19 C20 117.4(17) yes . . .
N4 C20 C15 116.1(12) yes . . .
N4 C20 C19 121.4(14) yes . . .
C15 C20 C19 122.3(14) yes . . .
N4 C21 C22 114.2(10) yes . . .
C21 C22 C23 119.3(12) yes . . .
C21 C22 C24 120.9(12) yes . . .
C23 C22 C24 119.8(13) yes . . .
C22 C23 C25 121.1(14) yes . . .
C22 C24 C26 121.3(13) yes . . .
C23 C25 C27 120.0(12) yes . . .
C24 C26 C27 119.0(12) yes . . .
C25 C27 C26 118.5(11) yes . . .
C25 C27 C28 121.5(11) yes . . 2_555
C26 C27 C28 119.9(11) yes . . 2_555
N3 C28 C27 111.9(12) yes . . 3_555
Cl1T C1S Cl1S 107(2) yes . . .
Cl2S C2S Cl2T 114.1(14) yes . . .
Cl3S C3S Cl3T 101.0(16) yes . . .
Pd1 N1 H1N 105.551 no . . .
C1 N1 H1N 105.551 no . . .
C14 N1 H1N 105.526 no . . .
Pd1 N2 H2N 108.190 no . . .
C6 N2 H2N 108.195 no . . .
C7 N2 H2N 108.198 no . . .
C1 C2 H2 121.189 no . . .
C3 C2 H2 121.187 no . . .
C2 C3 H3 119.097 no . . .
C4 C3 H3 119.092 no . . .
C3 C4 H4 119.182 no . . .
C5 C4 H4 119.178 no . . .
C4 C5 H5 120.832 no . . .
C6 C5 H5 120.829 no . . .
N2 C7 H7A 109.268 no . . .
N2 C7 H7B 109.274 no . . .
C8 C7 H7A 109.264 no . . .
C8 C7 H7B 109.284 no . . .
H7A C7 H7B 107.926 no . . .
C8 C9 H9 121.146 no . . .
C11 C9 H9 121.149 no . . .
C8 C10 H10 119.741 no . . .
C12 C10 H10 119.715 no . . .
C9 C11 H11 119.394 no . . .
C13 C11 H11 119.428 no . . .
C10 C12 H12 121.283 no . . .
C13 C12 H12 121.277 no . . .
N1 C14 H14A 109.819 no . . .
N1 C14 H14B 109.799 no . . .
C13 C14 H14A 109.805 no 8_656 . .
C13 C14 H14B 109.792 no 8_656 . .
H14A C14 H14B 108.271 no . . .
Pd2 N3 H3N 105.816 no . . .
C15 N3 H3N 105.817 no . . .
C28 N3 H3N 105.822 no . . .
Pd2 N4 H4N 108.680 no . . .
C20 N4 H4N 108.664 no . . .
C21 N4 H4N 108.666 no . . .
C15 C16 H16 118.780 no . . .
C17 C16 H16 118.774 no . . .
C16 C17 H17 121.344 no . . .
C18 C17 H17 121.330 no . . .
C17 C18 H18 120.091 no . . .
C19 C18 H18 120.091 no . . .
C18 C19 H19 121.306 no . . .
C20 C19 H19 121.324 no . . .
N4 C21 H21A 108.700 no . . .
N4 C21 H21B 108.693 no . . .
C22 C21 H21A 108.702 no . . .
C22 C21 H21B 108.713 no . . .
H21A C21 H21B 107.591 no . . .
C22 C23 H23 119.474 no . . .
C25 C23 H23 119.443 no . . .
C22 C24 H24 119.370 no . . .
C26 C24 H24 119.367 no . . .
C23 C25 H25 119.976 no . . .
C27 C25 H25 119.980 no . . .
C24 C26 H26 120.496 no . . .
C27 C26 H26 120.517 no . . .
N3 C28 H28A 109.215 no . . .
N3 C28 H28B 109.235 no . . .
C27 C28 H28A 109.236 no 3_555 . .
C27 C28 H28B 109.246 no 3_555 . .
H28A C28 H28B 107.898 no . . .
Cl1T C1S H1SA 110.413 no . . .
Cl1T C1S H1SB 110.423 no . . .
Cl1S C1S H1SA 110.400 no . . .
Cl1S C1S H1SB 110.412 no . . .
H1SA C1S H1SB 108.625 no . . .
Cl2S C2S H2SA 108.728 no . . .
Cl2S C2S H2SB 108.732 no . . .
Cl2T C2S H2SA 108.730 no . . .
Cl2T C2S H2SB 108.744 no . . .
H2SA C2S H2SB 107.647 no . . .
H3SA C3S H3SB 109.384 no . . .
H3SA C3S Cl3S 111.557 no . . .
H3SA C3S Cl3T 111.575 no . . .
H3SB C3S Cl3S 111.548 no . . .
H3SB C3S Cl3T 111.564 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.0(5) no . . . .
Cl1 Pd1 N1 C14 63.5(5) no . . . .
Cl2 Pd1 N2 C6 166.8(4) no . . . .
Cl2 Pd1 N2 C7 -68.2(4) no . . . .
N1 Pd1 N2 C6 -16.6(5) no . . . .
N1 Pd1 N2 C7 108.3(5) no . . . .
N2 Pd1 N1 C1 12.8(6) no . . . .
N2 Pd1 N1 C14 -118.8(6) no . . . .
Pd1 N1 C1 C2 169.7(7) no . . . .
Pd1 N1 C1 C6 -6.1(10) no . . . .
Pd1 N1 C14 C13 54.0(10) no . . . 8_656
C1 N1 C14 C13 -74.0(12) no . . . 8_656
C14 N1 C1 C2 -59.6(13) no . . . .
C14 N1 C1 C6 124.6(9) no . . . .
Pd1 N2 C6 C1 18.5(10) no . . . .
Pd1 N2 C6 C5 -161.3(7) no . . . .
Pd1 N2 C7 C8 -177.8(5) no . . . .
C6 N2 C7 C8 -55.6(10) no . . . .
C7 N2 C6 C1 -103.7(9) no . . . .
C7 N2 C6 C5 76.5(11) no . . . .
N1 C1 C2 C3 -170.3(10) no . . . .
N1 C1 C6 N2 -8.2(13) no . . . .
N1 C1 C6 C5 171.6(8) no . . . .
C2 C1 C6 N2 176.0(10) no . . . .
C2 C1 C6 C5 -4.2(16) no . . . .
C6 C1 C2 C3 5.2(17) no . . . .
C1 C2 C3 C4 -3(2) no . . . .
C2 C3 C4 C5 -1(3) no . . . .
C3 C4 C5 C6 2(3) no . . . .
C4 C5 C6 N2 -179.4(11) no . . . .
C4 C5 C6 C1 0.7(17) no . . . .
N2 C7 C8 C9 -87.8(10) no . . . .
N2 C7 C8 C10 90.5(11) no . . . .
C7 C8 C9 C11 176.7(9) no . . . .
C7 C8 C10 C12 -176.4(9) no . . . .
C9 C8 C10 C12 1.9(15) no . . . .
C10 C8 C9 C11 -1.7(16) no . . . .
C8 C9 C11 C13 -0.5(16) no . . . .
C8 C10 C12 C13 0.0(15) no . . . .
C9 C11 C13 C12 2.5(17) no . . . .
C9 C11 C13 C14 -177.8(9) no . . . 5_466
C10 C12 C13 C11 -2.2(17) no . . . .
C10 C12 C13 C14 178.1(9) no . . . 5_466
C11 C13 C14 N1 -92.7(12) no . . 5_466 5_466
C12 C13 C14 N1 87.0(13) no . . 5_466 5_466
Cl3 Pd2 N3 C15 -165.5(6) no . . . .
Cl3 Pd2 N3 C28 65.2(7) no . . . .
Cl4 Pd2 N4 C20 162.5(7) no . . . .
Cl4 Pd2 N4 C21 -75.8(7) no . . . .
N3 Pd2 N4 C20 -15.9(7) no . . . .
N3 Pd2 N4 C21 105.7(8) no . . . .
N4 Pd2 N3 C15 13.4(7) no . . . .
N4 Pd2 N3 C28 -115.9(8) no . . . .
Pd2 N3 C15 C16 169.8(10) no . . . .
Pd2 N3 C15 C20 -8.0(15) no . . . .
Pd2 N3 C28 C27 49.2(12) no . . . 3_555
C15 N3 C28 C27 -77.7(13) no . . . 3_555
C28 N3 C15 C16 -58.7(16) no . . . .
C28 N3 C15 C20 123.6(13) no . . . .
Pd2 N4 C20 C15 16.3(13) no . . . .
Pd2 N4 C20 C19 -157.5(8) no . . . .
Pd2 N4 C21 C22 -176.5(8) no . . . .
C20 N4 C21 C22 -55.1(15) no . . . .
C21 N4 C20 C15 -106.5(12) no . . . .
C21 N4 C20 C19 79.7(14) no . . . .
N3 C15 C16 C17 -172.4(14) no . . . .
N3 C15 C20 N4 -5.3(18) no . . . .
N3 C15 C20 C19 168.5(11) no . . . .
C16 C15 C20 N4 176.9(15) no . . . .
C16 C15 C20 C19 -9(3) no . . . .
C20 C15 C16 C17 5(3) no . . . .
C15 C16 C17 C18 1(3) no . . . .
C16 C17 C18 C19 -3(3) no . . . .
C17 C18 C19 C20 -0(3) no . . . .
C18 C19 C20 N4 -179.7(12) no . . . .
C18 C19 C20 C15 7(2) no . . . .
N4 C21 C22 C23 -85.8(14) no . . . .
N4 C21 C22 C24 93.2(14) no . . . .
C21 C22 C23 C25 175.3(11) no . . . .
C21 C22 C24 C26 -172.2(10) no . . . .
C23 C22 C24 C26 6.8(18) no . . . .
C24 C22 C23 C25 -4(2) no . . . .
C22 C23 C25 C27 -1(3) no . . . .
C22 C24 C26 C27 -5.2(18) no . . . .
C23 C25 C27 C26 2(2) no . . . .
C23 C25 C27 C28 -179.8(13) no . . . 2_555
C24 C26 C27 C25 0.7(18) no . . . .
C24 C26 C27 C28 -177.3(11) no . . . 2_555
C25 C27 C28 N3 -87.0(15) no . . 2_555 2_555
C26 C27 C28 N3 91.0(14) no . . 2_555 2_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.284(11) no . 8_656
Pd1 C13 3.271(12) no . 8_656
Cl1 C14 3.444(13) no . .
Cl2 C7 3.368(12) no . .
N1 C11 3.279(15) no . 8_656
N1 C12 3.309(15) no . 8_656
N2 C9 3.329(13) no . .
N2 C10 3.422(13) no . .
C1 C4 2.72(2) no . .
C1 C7 3.420(15) no . .
C1 C12 3.376(15) no . 8_656
C1 C13 3.178(17) no . 8_656
C2 C5 2.77(2) no . .
C2 C14 3.21(3) no . .
C3 C6 2.75(2) no . .
C5 C7 3.263(16) no . .
C5 C8 3.066(17) no . .
C5 C10 3.048(16) no . .
C6 C8 3.002(16) no . .
C6 C10 3.288(15) no . .
C8 C13 2.771(16) no . .
C9 C12 2.846(16) no . .
C10 C11 2.781(15) no . .
Pd2 C25 3.348(15) no . 3_555
Pd2 C27 3.306(14) no . 3_555
Cl3 C28 3.492(15) no . .
Cl4 C21 3.499(14) no . .
N3 C25 3.325(17) no . 3_555
N3 C26 3.354(17) no . 3_555
N4 C23 3.36(2) no . .
N4 C24 3.455(17) no . .
C15 C18 2.82(3) no . .
C15 C21 3.37(2) no . .
C15 C26 3.42(2) no . 3_555
C15 C27 3.15(2) no . 3_555
C16 C19 2.79(4) no . .
C16 C28 3.03(3) no . .
C17 C20 2.81(3) no . .
C19 C21 3.26(2) no . .
C19 C22 3.06(2) no . .
C19 C24 3.09(2) no . .
C20 C22 2.987(17) no . .
C20 C24 3.277(17) no . .
C20 C28 3.52(2) no . .
C22 C27 2.780(17) no . .
C23 C26 2.78(2) no . .
C24 C25 2.767(18) no . .
Cl1T Cl3S 3.57(3) no . 23_665
Pd1 Pd1 3.2078(10) no . 24_556
Cl1 N1 3.408(11) no . 24_556
Cl1 C1 3.299(11) no . 24_556
Cl1 C6 3.570(11) no . 24_556
Cl1 N3 3.165(12) no . .
Cl1 C16 3.48(2) no . .
Cl1 C28 3.485(15) no . .
Cl2 N2 3.172(9) no . 24_556
Cl2 C2S 3.42(3) no . .
N1 Cl1 3.408(11) no . 24_556
N1 Cl3 3.556(10) no . 24_556
N2 Cl2 3.172(9) no . 24_556
C1 Cl1 3.299(11) no . 24_556
C6 Cl1 3.570(11) no . 24_556
C14 Cl3 3.365(13) no . 24_556
C14 Cl3S 3.536(17) no . .
Cl3 N1 3.556(10) no . 24_556
Cl3 C14 3.365(13) no . 24_556
Cl3 C3S 3.60(3) no . 24_556
Cl4 C3S 3.45(3) no . 24_556
N3 Cl1 3.165(12) no . .
N4 O1W 2.88(3) no . .
C16 Cl1 3.48(2) no . .
C17 C1S 3.50(4) no . .
C19 O1W 3.39(4) no . .
C20 O1W 3.46(4) no . .
C21 O2W 3.600(16) no . .
C28 Cl1 3.485(15) no . .
Cl2T Cl2T 3.52(2) no . 22_665
C1S C17 3.50(4) no . .
C2S Cl2 3.42(3) no . .
Cl3S Cl1T 3.57(3) no . 18_566
Cl3S C14 3.536(17) no . .
C3S Cl3 3.60(3) no . 24_556
C3S Cl4 3.45(3) no . 24_556
O1W N4 2.88(3) no . .
O1W C19 3.39(4) no . .
O1W C20 3.46(4) no . .
O2W C21 3.600(16) no . .
O2W C21 3.600(16) no . 2_555
O2W C21 3.600(16) no . 3_555
O4W O4W 2.50(4) no . 5_466
O4W O4W 2.50(4) no . 8_656
Pd1 H7A 2.9770 no . .
Pd1 H7B 3.0153 no . .
Pd1 H11 3.0422 no . 8_656
Pd1 H14B 3.2095 no . .
Cl1 H1N 3.0144 no . .
Cl1 H11 2.9477 no . 8_656
Cl1 H14B 2.9272 no . .
Cl2 H2N 2.9667 no . .
Cl2 H7B 2.7809 no . .
N1 H2 2.7558 no . .
N1 H2N 3.4299 no . .
N1 H7A 3.4129 no . .
N1 H11 3.2848 no . 8_656
N1 H12 3.3477 no . 8_656
N2 H1N 3.3495 no . .
N2 H5 2.6964 no . .
N2 H9 3.3692 no . .
N2 H10 3.4935 no . .
C1 H2N 3.0834 no . .
C1 H3 3.2445 no . .
C1 H5 3.2259 no . .
C1 H7A 3.3197 no . .
C1 H12 3.0850 no . 8_656
C1 H14A 2.7114 no . .
C1 H14B 3.3893 no . .
C2 H1N 2.7090 no . .
C2 H4 3.1865 no . .
C2 H12 3.2571 no . 8_656
C2 H14A 2.8739 no . .
C3 H5 3.2231 no . .
C4 H2 3.1895 no . .
C5 H2N 2.6360 no . .
C5 H3 3.2285 no . .
C5 H10 3.1077 no . .
C6 H1N 2.9708 no . .
C6 H2 3.2728 no . .
C6 H4 3.2525 no . .
C6 H7A 2.7772 no . .
C6 H7B 3.3580 no . .
C6 H10 3.1621 no . .
C7 H5 3.2527 no . .
C7 H9 2.6673 no . .
C7 H10 2.7456 no . .
C8 H2N 2.7404 no . .
C8 H5 2.7351 no . .
C8 H7A 3.0827 no . 5_466
C8 H11 3.2696 no . .
C8 H12 3.3173 no . .
C9 H2N 3.1250 no . .
C9 H5 3.1432 no . .
C9 H7A 3.2821 no . .
C9 H7A 3.1435 no . 5_466
C9 H7B 2.6113 no . .
C9 H10 3.3027 no . .
C10 H5 2.8677 no . .
C10 H7A 2.6851 no . .
C10 H7A 2.8672 no . 5_466
C10 H7B 3.3314 no . .
C10 H9 3.3150 no . .
C10 H10 3.2170 no . 5_466
C11 H5 3.5589 no . .
C11 H7A 2.9935 no . 5_466
C11 H12 3.2731 no . .
C11 H14A 3.2139 no . 5_466
C11 H14B 2.5410 no . 5_466
C12 H5 3.3399 no . .
C12 H7A 2.7439 no . 5_466
C12 H10 3.2071 no . 5_466
C12 H11 3.2685 no . .
C12 H14A 2.6616 no . 5_466
C12 H14B 3.3105 no . 5_466
C13 H1N 3.2676 no . 5_466
C13 H7A 2.8176 no . 5_466
C13 H9 3.2716 no . .
C13 H10 3.2601 no . .
C14 H2 3.0474 no . .
C14 H11 2.5676 no . 8_656
C14 H12 2.7200 no . 8_656
H1N H2 2.7540 no . .
H1N H14A 2.3683 no . .
H1N H14B 2.2553 no . .
H2 H3 2.3214 no . .
H2 H12 3.3291 no . 8_656
H2 H14A 2.4684 no . .
H2N H5 2.5708 no . .
H2N H7A 2.8210 no . .
H2N H7B 2.3238 no . .
H2N H9 2.9970 no . .
H3 H4 2.2292 no . .
H4 H5 2.3638 no . .
H5 H10 3.2133 no . .
H7A H9 3.5388 no . .
H7A H10 2.5238 no . .
H7A H10 3.3823 no . 8_656
H7A H11 3.5563 no . 8_656
H7A H12 3.2059 no . 8_656
H7B H9 2.4409 no . .
H7B H10 3.5948 no . .
H9 H11 2.3760 no . .
H10 H10 3.0351 no . 5_466
H10 H10 3.0351 no . 8_656
H10 H12 2.3635 no . .
H10 H12 3.0294 no . 8_656
H11 H14A 3.4348 no . 5_466
H11 H14B 2.3214 no . 5_466
H12 H14A 2.5358 no . 5_466
Pd2 H21A 2.9992 no . .
Pd2 H21B 3.0575 no . .
Pd2 H25 3.1189 no . 3_555
Pd2 H28B 3.2816 no . .
Cl3 H3N 3.0062 no . .
Cl3 H25 2.9988 no . 3_555
Cl3 H28B 3.0279 no . .
Cl4 H4N 2.8870 no . .
Cl4 H21B 2.9793 no . .
N3 H4N 3.4188 no . .
N3 H16 2.6053 no . .
N3 H21A 3.3815 no . .
N3 H25 3.3618 no . 3_555
N3 H26 3.4288 no . 3_555
N4 H3N 3.3394 no . .
N4 H19 2.7385 no . .
N4 H23 3.3739 no . .
N4 H24 3.5436 no . .
C15 H4N 3.0615 no . .
C15 H17 3.3135 no . .
C15 H19 3.2683 no . .
C15 H21A 3.2587 no . .
C15 H26 3.1825 no . 3_555
C15 H28A 2.5827 no . .
C15 H28B 3.2958 no . .
C16 H3N 2.6143 no . .
C16 H18 3.2975 no . .
C16 H26 3.2880 no . 3_555
C16 H28A 2.6561 no . .
C17 H19 3.3305 no . .
C18 H16 3.2815 no . .
C19 H4N 2.6501 no . .
C19 H17 3.3401 no . .
C19 H24 3.2451 no . .
C20 H3N 2.9635 no . .
C20 H16 3.1817 no . .
C20 H18 3.3303 no . .
C20 H21A 2.7288 no . .
C20 H21B 3.3370 no . .
C20 H24 3.1966 no . .
C21 H19 3.2753 no . .
C21 H23 2.6478 no . .
C21 H24 2.6903 no . .
C22 H4N 2.7939 no . .
C22 H19 2.7924 no . .
C22 H21A 3.1022 no . 2_555
C22 H25 3.2395 no . .
C22 H26 3.2527 no . .
C23 H4N 3.1768 no . .
C23 H19 3.1212 no . .
C23 H21A 3.2737 no . .
C23 H21A 3.1472 no . 2_555
C23 H21B 2.6260 no . .
C23 H24 3.2374 no . .
C24 H19 3.0065 no . .
C24 H21A 2.6321 no . .
C24 H21A 2.8359 no . 2_555
C24 H21B 3.2731 no . .
C24 H23 3.2409 no . .
C24 H24 3.0896 no . 2_555
C25 H19 3.5382 no . .
C25 H21A 3.0129 no . 2_555
C25 H26 3.3059 no . .
C25 H28A 3.2934 no . 2_555
C25 H28B 2.6457 no . 2_555
C26 H19 3.3889 no . .
C26 H21A 2.7424 no . 2_555
C26 H24 3.1374 no . 2_555
C26 H25 3.3051 no . .
C26 H28A 2.6122 no . 2_555
C26 H28B 3.2852 no . 2_555
C27 H3N 3.2461 no . 2_555
C27 H21A 2.8250 no . 2_555
C27 H23 3.2614 no . .
C27 H24 3.2700 no . .
C28 H16 2.8217 no . .
C28 H25 2.7043 no . 3_555
C28 H26 2.7007 no . 3_555
H3N H16 2.5945 no . .
H3N H28A 2.3531 no . .
H3N H28B 2.2106 no . .
H4N H19 2.5709 no . .
H4N H21A 2.8271 no . .
H4N H21B 2.3388 no . .
H4N H23 3.0202 no . .
H16 H17 2.4024 no . .
H16 H26 3.3356 no . 3_555
H16 H28A 2.2085 no . .
H16 H28B 3.4977 no . .
H17 H18 2.3628 no . .
H18 H19 2.4327 no . .
H19 H23 3.5625 no . .
H19 H24 3.4263 no . .
H21A H23 3.5177 no . .
H21A H24 2.4371 no . .
H21A H24 3.2971 no . 3_555
H21A H25 3.5750 no . 3_555
H21A H26 3.2222 no . 3_555
H21B H23 2.4399 no . .
H21B H24 3.5106 no . .
H23 H25 2.3055 no . .
H24 H24 2.8452 no . 2_555
H24 H24 2.8452 no . 3_555
H24 H26 2.3156 no . .
H24 H26 3.0062 no . 3_555
H25 H28A 3.5803 no . 2_555
H25 H28B 2.5106 no . 2_555
H26 H28A 2.4558 no . 2_555
H26 H28B 3.5555 no . 2_555
Cl1T H4 3.3876 no . 24_556
Cl1T H5 3.3750 no . 24_556
Cl1T H17 3.4045 no . 22_665
Cl1T H18 2.8786 no . 22_665
H3SA H14A 2.8301 no . .
H3SA H14B 3.5400 no . .
H3SA Cl3 2.6888 no . 24_556
H3SA Cl4 2.7244 no . 24_556
H3SB Cl4 3.5470 no . 24_556
H3SB H18 3.3319 no . 3_555
H3SB H19 3.4353 no . 3_555
Pd1 H2N 3.4724 no . 24_556
Cl1 H1N 2.8434 no . 24_556
Cl1 H3N 2.3379 no . .
Cl1 H16 2.9333 no . .
Cl1 H28A 3.2810 no . .
Cl1 H28B 3.3603 no . .
Cl1 H1SB 2.8486 no . .
Cl1 H2SA 2.8891 no . .
Cl2 H2N 2.3799 no . 24_556
Cl2 H1SB 2.8866 no . .
Cl2 H2SA 3.1533 no . .
Cl2 H2SB 2.8196 no . .
C1 H3N 3.5475 no . 24_556
C2 H3N 3.0935 no . 24_556
C4 H1SA 3.4751 no . 24_556
C4 H1SB 3.2749 no . 24_556
C4 H2SA 3.2463 no . 24_556
C5 H1SB 3.1087 no . 24_556
C5 H2SA 3.1997 no . 24_556
H1N Cl1 2.8434 no . 24_556
H1N H1N 3.3057 no . 24_556
H1N Cl3 2.9045 no . 24_556
H1N H3N 3.0431 no . 24_556
H2 Pd2 2.8371 no . 24_556
H2 Cl3 3.2187 no . 24_556
H2 N3 3.3759 no . 24_556
H2 H3N 2.9279 no . 24_556
H2N Pd1 3.4724 no . 24_556
H2N Cl2 2.3799 no . 24_556
H3 C20 3.5045 no . 24_556
H3 H4N 3.4449 no . 24_556
H3 O1W 3.2023 no . 24_556
H4 Cl1T 3.3876 no . 24_556
H4 Cl2T 3.2877 no . 24_556
H4 C1S 3.5540 no . 24_556
H4 Cl3T 3.0600 no . 5_466
H4 H1SA 3.3126 no . 24_556
H4 H1SB 3.4289 no . 24_556
H4 H2SA 3.3648 no . 24_556
H5 Cl1T 3.3750 no . 24_556
H5 H1SB 3.1926 no . 24_556
H5 H2SA 3.3213 no . 24_556
H5 H2SB 3.5392 no . 24_556
H7B O3W 3.2234 no . .
H9 Cl1S 3.4989 no . 5_466
H9 Cl2S 3.3052 no . 5_466
H10 O4W 2.9897 no . .
H11 H16 3.4089 no . 5_466
H11 Cl2S 3.3198 no . 5_466
H12 Cl3T 3.3946 no . 5_466
H12 O4W 3.3039 no . .
H12 O4W 3.3345 no . 5_466
H14A H3SA 2.8301 no . .
H14A Cl3 2.9322 no . 24_556
H14A Cl3S 3.2308 no . .
H14A Cl3T 2.9569 no . .
H14A C3S 3.1251 no . .
H14B H3SA 3.5400 no . .
H14B Cl3 3.1936 no . 24_556
H14B C28 3.3035 no . .
H14B H28A 2.8698 no . .
H14B H28B 2.8160 no . .
H14B Cl3S 3.0766 no . .
Pd2 H2 2.8371 no . 24_556
Cl3 H3SA 2.6888 no . 24_556
Cl3 H1N 2.9045 no . 24_556
Cl3 H2 3.2187 no . 24_556
Cl3 H14A 2.9322 no . 24_556
Cl3 H14B 3.1936 no . 24_556
Cl3 H28B 2.8417 no . 24_556
Cl4 H3SA 2.7244 no . 24_556
Cl4 H3SB 3.5470 no . 24_556
N3 H2 3.3759 no . 24_556
C16 H1SA 2.9240 no . .
C16 H2SA 3.4873 no . .
C17 H1SA 2.6051 no . .
C18 H1SA 3.3896 no . .
C20 H3 3.5045 no . 24_556
C28 H14B 3.3035 no . .
H3N Cl1 2.3379 no . .
H3N C1 3.5475 no . 24_556
H3N C2 3.0935 no . 24_556
H3N H1N 3.0431 no . 24_556
H3N H2 2.9279 no . 24_556
H4N H3 3.4449 no . 24_556
H4N O1W 1.9720 no . .
H16 Cl1 2.9333 no . .
H16 H11 3.4089 no . 8_656
H16 Cl2S 3.2765 no . .
H16 C1S 3.4893 no . .
H16 H1SA 2.9737 no . .
H16 H1SB 3.4437 no . .
H16 H2SA 3.2567 no . .
H17 Cl1T 3.4045 no . 22_665
H17 Cl1S 3.3427 no . .
H17 Cl2S 3.0294 no . .
H17 Cl2T 3.4978 no . .
H17 Cl2T 3.2648 no . 22_665
H17 C1S 3.2386 no . .
H17 C2S 3.5418 no . .
H17 H1SA 2.4677 no . .
H17 H2SA 3.5714 no . .
H18 Cl1T 2.8786 no . 22_665
H18 H3SB 3.3319 no . 2_555
H18 Cl2T 3.0541 no . 22_665
H18 Cl3S 2.9242 no . 2_555
H19 H3SB 3.4353 no . 2_555
H19 Cl3S 3.5865 no . 2_555
H19 O1W 2.8831 no . .
H21A O2W 3.5095 no . .
H21B O2W 3.0243 no . .
H23 O1W 3.3050 no . .
H25 H25 3.4982 no . 16_565
H28A Cl1 3.2810 no . .
H28A H14B 2.8698 no . .
H28A Cl3S 3.3269 no . .
H28B Cl1 3.3603 no . .
H28B H14B 2.8160 no . .
H28B Cl3 2.8417 no . 24_556
Cl1S H9 3.4989 no . 8_656
Cl1S H17 3.3427 no . .
Cl2S H9 3.3052 no . 8_656
Cl2S H11 3.3198 no . 8_656
Cl2S H16 3.2765 no . .
Cl2S H17 3.0294 no . .
Cl2T H4 3.2877 no . 24_556
Cl2T H17 3.4978 no . .
Cl2T H17 3.2648 no . 22_665
Cl2T H18 3.0541 no . 22_665
C1S H4 3.5540 no . 24_556
C1S H16 3.4893 no . .
C1S H17 3.2386 no . .
C2S H17 3.5418 no . .
Cl3S H14A 3.2308 no . .
Cl3S H14B 3.0766 no . .
Cl3S H18 2.9242 no . 3_555
Cl3S H19 3.5865 no . 3_555
Cl3S H28A 3.3269 no . .
Cl3T H4 3.0600 no . 8_656
Cl3T H12 3.3946 no . 8_656
Cl3T H14A 2.9569 no . .
C3S H14A 3.1251 no . .
O1W H3 3.2023 no . 24_556
O1W H4N 1.9720 no . .
O1W H19 2.8831 no . .
O1W H23 3.3050 no . .
O2W H21A 3.5095 no . .
O2W H21A 3.5095 no . 2_555
O2W H21A 3.5095 no . 3_555
O2W H21B 3.0243 no . .
O2W H21B 3.0243 no . 2_555
O2W H21B 3.0243 no . 3_555
O3W H7B 3.2234 no . .
O3W H7B 3.2234 no . 5_466
O3W H7B 3.2234 no . 8_656
O4W H10 2.9897 no . .
O4W H12 3.3039 no . .
O4W H12 3.3345 no . 8_656
H1SA C4 3.4751 no . 24_556
H1SA H4 3.3126 no . 24_556
H1SA C16 2.9240 no . .
H1SA C17 2.6051 no . .
H1SA C18 3.3896 no . .
H1SA H16 2.9737 no . .
H1SA H17 2.4677 no . .
H1SB Cl1 2.8486 no . .
H1SB Cl2 2.8866 no . .
H1SB C4 3.2749 no . 24_556
H1SB C5 3.1087 no . 24_556
H1SB H4 3.4289 no . 24_556
H1SB H5 3.1926 no . 24_556
H1SB H16 3.4437 no . .
H2SA Cl1 2.8891 no . .
H2SA Cl2 3.1533 no . .
H2SA C4 3.2463 no . 24_556
H2SA C5 3.1997 no . 24_556
H2SA H4 3.3648 no . 24_556
H2SA H5 3.3213 no . 24_556
H2SA C16 3.4873 no . .
H2SA H16 3.2567 no . .
H2SA H17 3.5714 no . .
H2SB Cl2 2.8196 no . .
H2SB H5 3.5392 no . 24_556

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 . . 24_556 3.172(9) 0.930 2.380 142.9 no
N3 H3N Cl1 . . . 3.165(12) 0.930 2.338 147.9 no
N4 H4N O1W . . . 2.88(3) 0.930 1.972 166.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MMF-3
_database_code_depnum_ccdc_archive 'CCDC 989066'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47.41 H49.41 Cl22.23 N6 O Pd3'
_chemical_formula_moiety         '(C42 H42 N6 Pd3 Cl6), 4.41(C H Cl3), (H2 O)'
_chemical_formula_weight         1826.60
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 3/4+Y,1/4-X,3/4-Z
5 3/4+Z,1/4-Y,3/4-X
6 3/4+X,1/4-Z,3/4-Y
7 -X,1/2-Y,+Z
8 1/2-Z,+X,-Y
9 1/2-X,+Y,-Z
10 -Y,1/2-Z,+X
11 -Z,1/2-X,+Y
12 1/4-Y,1/4+X,3/4-Z
13 1/4-Z,1/4+Y,3/4-X
14 1/4-X,1/4+Z,3/4-Y
15 1/2-Y,+Z,-X
16 3/4+Z,3/4+Y,3/4+X
17 3/4+X,3/4+Z,3/4+Y
18 3/4+Y,3/4+X,3/4+Z
19 1/2+Y,1/2-Z,-X
20 3/4-Y,1/4-X,1/4+Z
21 3/4-Z,1/4-Y,1/4+X
22 3/4-X,1/4-Z,1/4+Y
23 1/2+X,1/2-Y,-Z
24 1/2+Z,1/2-X,-Y
25 1/2+X,1/2+Y,1/2+Z
26 1/2+Y,1/2+Z,1/2+X
27 1/2+Z,1/2+X,1/2+Y
28 1/4+Y,3/4-X,1/4-Z
29 1/4+Z,3/4-Y,1/4-X
30 1/4+X,3/4-Z,1/4-Y
31 1/2-X,-Y,1/2+Z
32 -Z,1/2+X,1/2-Y
33 -X,1/2+Y,1/2-Z
34 1/2-Y,-Z,1/2+X
35 1/2-Z,-X,1/2+Y
36 3/4-Y,3/4+X,1/4-Z
37 3/4-Z,3/4+Y,1/4-X
38 3/4-X,3/4+Z,1/4-Y
39 -Y,1/2+Z,1/2-X
40 1/4+Z,1/4+Y,1/4+X
41 1/4+X,1/4+Z,1/4+Y
42 1/4+Y,1/4+X,1/4+Z
43 +Y,-Z,1/2-X
44 1/4-Y,3/4-X,3/4+Z
45 1/4-Z,3/4-Y,3/4+X
46 1/4-X,3/4-Z,3/4+Y
47 +X,-Y,1/2-Z
48 +Z,-X,1/2-Y
#------------------------------------------------------------------------------
_cell_length_a                   31.3274(6)
_cell_length_b                   31.3274(6)
_cell_length_c                   31.3274(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30745.0(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    112216
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14396.48
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.729

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            143862
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes and one CHCl3 
were refined anisotropically, while those of solvents were refined 
isotropically. Hydrogen atoms were placed at calculated positions and refined 
as a riding model. Hydrogen atoms of water molecules were not located.
;
_reflns_number_total             5866
_reflns_number_gt                5602
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1823
_refine_ls_number_restraints     8
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5866
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1259P)²+120.1672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.050
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2771 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(6)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.290403(16) 0.523174(16) 0.466747(15) 0.04102(16) Uani 1.0 48 d . . .
Cl1S Cl 0.19817(18) 0.5631(2) 0.31533(11) 0.1342(17) Uani 1.0 48 d . . .
Cl1 Cl 0.25528(6) 0.46631(7) 0.43592(6) 0.0576(5) Uani 1.0 48 d . . .
Cl2 Cl 0.25182(5) 0.57300(6) 0.42955(5) 0.0460(4) Uani 1.0 48 d . . .
Cl2S Cl 0.27606(14) 0.5137(4) 0.31699(16) 0.246(6) Uani 1.0 48 d . . .
Cl3S Cl 0.1937(3) 0.4722(3) 0.31616(18) 0.175(3) Uani 1.0 48 d . . .
Cl4S Cl 0.56107(18) 0.48847(18) 0.53938(19) 0.1413(16) Uiso 1.0 48 d . . .
Cl5S Cl 0.3061(4) 0.3456(5) 0.4124(4) 0.150(5) Uiso 0.470(10) 48 d . . .
Cl6S Cl 0.2528(2) 0.3649(2) 0.48251(19) 0.081(2) Uiso 0.470(10) 48 d . . .
Cl7S Cl 0.2094(6) 0.3614(7) 0.4030(6) 0.202(8) Uiso 0.470(10) 48 d . . .
O1W O 0.3913(7) 0.3913(7) 0.3913(7) 0.183(11) Uiso 1.0 16 d . . .
N1 N 0.32545(19) 0.4836(2) 0.50537(18) 0.0461(14) Uani 1.0 48 d . . .
N2 N 0.32769(17) 0.57062(19) 0.49332(18) 0.0418(12) Uani 1.0 48 d . . .
C1S C 0.2247(5) 0.5136(6) 0.3346(5) 0.107(5) Uani 1.0 48 d . . .
C1 C 0.3452(3) 0.5096(3) 0.5372(3) 0.0482(16) Uani 1.0 48 d . . .
C2S C 0.5417(5) 0.5417(5) 0.5417(5) 0.062(7) Uiso 0.5000 16 d . . .
C2T C 0.5170(7) 0.5170(7) 0.5170(7) 0.093(12) Uiso 0.5000 16 d . . .
C2 C 0.3603(3) 0.4928(3) 0.5759(2) 0.0523(18) Uani 1.0 48 d . . .
C3S C 0.2538(7) 0.3424(11) 0.4317(7) 0.125(12) Uiso 0.470(10) 48 d . . .
C3 C 0.3798(3) 0.5179(4) 0.6051(3) 0.064(3) Uani 1.0 48 d . . .
C4 C 0.3854(3) 0.5617(4) 0.5962(3) 0.063(2) Uani 1.0 48 d . . .
C5 C 0.3706(3) 0.5788(3) 0.5597(3) 0.0555(18) Uani 1.0 48 d . . .
C6 C 0.3494(3) 0.5527(3) 0.5308(2) 0.0463(15) Uani 1.0 48 d . . .
C7 C 0.3570(3) 0.5927(2) 0.4620(3) 0.0438(14) Uani 1.0 48 d . . .
C8 C 0.4354(3) 0.3815(3) 0.5615(3) 0.0453(15) Uani 1.0 48 d . . .
C9 C 0.3970(3) 0.3658(3) 0.5463(3) 0.0476(16) Uani 1.0 48 d . . .
C10 C 0.4489(2) 0.4222(3) 0.5476(3) 0.0436(14) Uani 1.0 48 d . . .
C11 C 0.3718(2) 0.3898(3) 0.5182(3) 0.0493(16) Uani 1.0 48 d . . .
C12 C 0.4239(2) 0.4459(2) 0.5193(3) 0.0417(14) Uani 1.0 48 d . . .
C13 C 0.3850(2) 0.4295(2) 0.5052(3) 0.0421(14) Uani 1.0 48 d . . .
C14 C 0.3562(3) 0.4572(3) 0.4781(3) 0.0465(16) Uani 1.0 48 d . . .
H1N H 0.3068 0.4649 0.5189 0.0553 Uiso 1.0 48 calc R . .
H1S H 0.2246 0.5133 0.3665 0.1289 Uiso 1.0 48 calc R . .
H2 H 0.3568 0.4632 0.5817 0.0628 Uiso 1.0 48 calc R . .
H2N H 0.3090 0.5913 0.5035 0.0501 Uiso 1.0 48 calc R . .
H3 H 0.3896 0.5062 0.6313 0.0764 Uiso 1.0 48 calc R . .
H3S H 0.2483 0.3113 0.4361 0.1498 Uiso 0.470(10) 48 calc R . .
H4 H 0.3999 0.5793 0.6162 0.0757 Uiso 1.0 48 calc R . .
H5 H 0.3746 0.6083 0.5538 0.0666 Uiso 1.0 48 calc R . .
H7A H 0.3399 0.6113 0.4430 0.0526 Uiso 1.0 48 calc R . .
H7B H 0.3773 0.6111 0.4779 0.0526 Uiso 1.0 48 calc R . .
H9 H 0.3875 0.3383 0.5550 0.0571 Uiso 1.0 48 calc R . .
H10 H 0.4752 0.4336 0.5576 0.0523 Uiso 1.0 48 calc R . .
H11 H 0.3455 0.3785 0.5081 0.0592 Uiso 1.0 48 calc R . .
H12 H 0.4333 0.4731 0.5096 0.0500 Uiso 1.0 48 calc R . .
H14A H 0.3396 0.4389 0.4584 0.0558 Uiso 1.0 48 calc R . .
H14B H 0.3739 0.4767 0.4607 0.0558 Uiso 1.0 48 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.306(3) yes . .
Pd1 Cl2 2.2925(18) yes . .
Pd1 N1 2.052(6) yes . .
Pd1 N2 2.066(6) yes . .
Cl1S C1S 1.860(19) yes . .
Cl2S C1S 1.701(15) yes . .
Cl3S C1S 1.719(18) yes . .
Cl4S C2S 1.777(17) yes . .
Cl4S C2T 1.79(3) yes . .
Cl5S C3S 1.75(3) yes . .
Cl6S Cl6S 1.110(9) yes . 9_556
Cl6S C3S 1.74(3) yes . .
Cl7S C3S 1.76(3) yes . .
N1 C1 1.428(10) yes . .
N1 C14 1.529(10) yes . .
N2 C6 1.470(9) yes . .
N2 C7 1.513(9) yes . .
C1 C2 1.407(10) yes . .
C1 C6 1.371(12) yes . .
C2S C2T 1.34(3) yes . .
C2 C3 1.351(12) yes . .
C3 C4 1.412(15) yes . .
C4 C5 1.343(13) yes . .
C5 C6 1.390(11) yes . .
C7 C8 1.496(10) yes . 2_555
C8 C9 1.387(10) yes . .
C8 C10 1.411(10) yes . .
C9 C11 1.399(11) yes . .
C10 C12 1.398(10) yes . .
C11 C13 1.373(10) yes . .
C12 C13 1.393(10) yes . .
C13 C14 1.514(10) yes . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C1S H1S 1.000 no . .
C2 H2 0.950 no . .
C3S H3S 1.000 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.53(7) yes . . .
Cl1 Pd1 N1 92.01(19) yes . . .
Cl1 Pd1 N2 174.03(17) yes . . .
Cl2 Pd1 N1 173.60(18) yes . . .
Cl2 Pd1 N2 90.75(17) yes . . .
N1 Pd1 N2 84.0(3) yes . . .
C2S Cl4S C2T 44.3(9) yes . . .
Cl6S Cl6S C3S 154.9(12) yes 9_556 . .
Pd1 N1 C1 107.3(5) yes . . .
Pd1 N1 C14 109.5(4) yes . . .
C1 N1 C14 115.2(6) yes . . .
Pd1 N2 C6 108.0(5) yes . . .
Pd1 N2 C7 114.3(4) yes . . .
C6 N2 C7 114.3(5) yes . . .
Cl1S C1S Cl2S 108.5(10) yes . . .
Cl1S C1S Cl3S 105.5(8) yes . . .
Cl2S C1S Cl3S 115.2(10) yes . . .
N1 C1 C2 122.2(8) yes . . .
N1 C1 C6 120.3(7) yes . . .
C2 C1 C6 117.5(7) yes . . .
Cl4S C2S Cl4S 107.2(9) yes . . 2_555
Cl4S C2S Cl4S 107.2(9) yes . . 3_555
Cl4S C2S C2T 68.3(12) yes . . .
Cl4S C2S Cl4S 107.2(9) yes 2_555 . 3_555
Cl4S C2S C2T 68.3(12) yes 2_555 . .
Cl4S C2S C2T 68.3(12) yes 3_555 . .
Cl4S C2T Cl4S 106.2(12) yes . . 2_555
Cl4S C2T Cl4S 106.2(12) yes . . 3_555
Cl4S C2T C2S 67.4(12) yes . . .
Cl4S C2T Cl4S 106.2(12) yes 2_555 . 3_555
Cl4S C2T C2S 67.4(12) yes 2_555 . .
Cl4S C2T C2S 67.4(12) yes 3_555 . .
C1 C2 C3 121.1(9) yes . . .
Cl5S C3S Cl6S 108.1(13) yes . . .
Cl5S C3S Cl7S 122.9(15) yes . . .
Cl6S C3S Cl7S 108.4(15) yes . . .
C2 C3 C4 119.4(8) yes . . .
C3 C4 C5 120.8(9) yes . . .
C4 C5 C6 118.9(9) yes . . .
N2 C6 C1 116.5(6) yes . . .
N2 C6 C5 121.2(7) yes . . .
C1 C6 C5 122.2(7) yes . . .
N2 C7 C8 111.9(6) yes . . 2_555
C7 C8 C9 121.8(7) yes 3_555 . .
C7 C8 C10 119.9(7) yes 3_555 . .
C9 C8 C10 118.3(7) yes . . .
C8 C9 C11 121.0(7) yes . . .
C8 C10 C12 120.5(7) yes . . .
C9 C11 C13 120.2(7) yes . . .
C10 C12 C13 119.7(6) yes . . .
C11 C13 C12 120.3(7) yes . . .
C11 C13 C14 120.5(6) yes . . .
C12 C13 C14 119.1(6) yes . . .
N1 C14 C13 111.8(6) yes . . .
Pd1 N1 H1N 108.219 no . . .
C1 N1 H1N 108.235 no . . .
C14 N1 H1N 108.227 no . . .
Pd1 N2 H2N 106.532 no . . .
C6 N2 H2N 106.532 no . . .
C7 N2 H2N 106.539 no . . .
Cl1S C1S H1S 109.162 no . . .
Cl2S C1S H1S 109.170 no . . .
Cl3S C1S H1S 109.163 no . . .
C1 C2 H2 119.447 no . . .
C3 C2 H2 119.453 no . . .
Cl5S C3S H3S 105.341 no . . .
Cl6S C3S H3S 105.359 no . . .
Cl7S C3S H3S 105.353 no . . .
C2 C3 H3 120.313 no . . .
C4 C3 H3 120.322 no . . .
C3 C4 H4 119.606 no . . .
C5 C4 H4 119.562 no . . .
C4 C5 H5 120.551 no . . .
C6 C5 H5 120.556 no . . .
N2 C7 H7A 109.216 no . . .
N2 C7 H7B 109.235 no . . .
C8 C7 H7A 109.222 no 2_555 . .
C8 C7 H7B 109.243 no 2_555 . .
H7A C7 H7B 107.914 no . . .
C8 C9 H9 119.488 no . . .
C11 C9 H9 119.508 no . . .
C8 C10 H10 119.757 no . . .
C12 C10 H10 119.742 no . . .
C9 C11 H11 119.898 no . . .
C13 C11 H11 119.920 no . . .
C10 C12 H12 120.166 no . . .
C13 C12 H12 120.162 no . . .
N1 C14 H14A 109.244 no . . .
N1 C14 H14B 109.253 no . . .
C13 C14 H14A 109.255 no . . .
C13 C14 H14B 109.247 no . . .
H14A C14 H14B 107.933 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -166.9(3) no . . . .
Cl1 Pd1 N1 C14 67.4(4) no . . . .
Cl2 Pd1 N2 C6 162.5(3) no . . . .
Cl2 Pd1 N2 C7 -69.0(3) no . . . .
N1 Pd1 N2 C6 -13.9(3) no . . . .
N1 Pd1 N2 C7 114.6(4) no . . . .
N2 Pd1 N1 C1 17.5(4) no . . . .
N2 Pd1 N1 C14 -108.1(4) no . . . .
C2S Cl4S C2T Cl4S -56.4(11) no . . . 2_555
C2S Cl4S C2T Cl4S 56.4(11) no . . . 3_555
C2S Cl4S C2T C2S 0.0(8) no . . . .
C2T Cl4S C2S Cl4S 57.4(12) no . . . 2_555
C2T Cl4S C2S Cl4S -57.4(12) no . . . 3_555
C2T Cl4S C2S C2T 0.0(10) no . . . .
Cl6S Cl6S C3S Cl5S -121(2) no 9_556 . . .
Cl6S Cl6S C3S Cl7S 103(3) no 9_556 . . .
C3S Cl6S Cl6S C3S 35(3) no . . 9_556 9_556
Pd1 N1 C1 C2 159.8(5) no . . . .
Pd1 N1 C1 C6 -19.3(7) no . . . .
Pd1 N1 C14 C13 176.2(4) no . . . .
C1 N1 C14 C13 55.2(8) no . . . .
C14 N1 C1 C2 -78.0(8) no . . . .
C14 N1 C1 C6 102.9(7) no . . . .
Pd1 N2 C6 C1 7.5(7) no . . . .
Pd1 N2 C6 C5 -168.2(5) no . . . .
Pd1 N2 C7 C8 -48.7(6) no . . . 2_555
C6 N2 C7 C8 76.6(7) no . . . 2_555
C7 N2 C6 C1 -121.0(6) no . . . .
C7 N2 C6 C5 63.3(8) no . . . .
N1 C1 C2 C3 178.4(6) no . . . .
N1 C1 C6 N2 8.3(10) no . . . .
N1 C1 C6 C5 -176.1(6) no . . . .
C2 C1 C6 N2 -170.9(6) no . . . .
C2 C1 C6 C5 4.7(10) no . . . .
C6 C1 C2 C3 -2.5(10) no . . . .
Cl4S C2S C2T Cl4S -0.0(2) no . . . .
Cl4S C2S C2T Cl4S 120.0(9) no . . . 2_555
Cl4S C2S C2T Cl4S -120.0(9) no . . . 3_555
Cl4S C2S C2T Cl4S -120.0(9) no 2_555 . . .
Cl4S C2S C2T Cl4S -0.0(2) no 2_555 . . 2_555
Cl4S C2S C2T Cl4S 120.0(9) no 2_555 . . 3_555
Cl4S C2S C2T Cl4S 120.0(9) no 3_555 . . .
Cl4S C2S C2T Cl4S -120.0(9) no 3_555 . . 2_555
Cl4S C2S C2T Cl4S -0.0(2) no 3_555 . . 3_555
C1 C2 C3 C4 -0.7(11) no . . . .
C2 C3 C4 C5 1.9(13) no . . . .
C3 C4 C5 C6 0.2(12) no . . . .
C4 C5 C6 N2 171.8(7) no . . . .
C4 C5 C6 C1 -3.6(11) no . . . .
N2 C7 C8 C9 89.5(7) no . . 2_555 2_555
N2 C7 C8 C10 -91.9(7) no . . 2_555 2_555
C7 C8 C9 C11 177.8(6) no 3_555 . . .
C7 C8 C10 C12 -178.4(6) no 3_555 . . .
C9 C8 C10 C12 0.2(10) no . . . .
C10 C8 C9 C11 -0.8(10) no . . . .
C8 C9 C11 C13 0.0(11) no . . . .
C8 C10 C12 C13 1.0(10) no . . . .
C9 C11 C13 C12 1.2(11) no . . . .
C9 C11 C13 C14 -174.4(6) no . . . .
C10 C12 C13 C11 -1.8(10) no . . . .
C10 C12 C13 C14 174.0(6) no . . . .
C11 C13 C14 N1 86.1(8) no . . . .
C12 C13 C14 N1 -89.6(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C8 3.249(8) no . 2_555
Pd1 C9 3.299(8) no . 2_555
Cl1 C14 3.439(8) no . .
Cl2 C7 3.505(7) no . .
N1 C11 3.302(10) no . .
N1 C12 3.330(9) no . .
N2 C9 3.335(9) no . 2_555
N2 C10 3.350(9) no . 2_555
C1 C4 2.770(12) no . .
C1 C7 3.531(11) no . .
C1 C12 3.222(10) no . .
C1 C13 2.976(11) no . .
C2 C5 2.763(13) no . .
C2 C12 3.045(10) no . .
C2 C13 3.071(11) no . .
C2 C14 3.263(10) no . .
C3 C6 2.738(11) no . .
C5 C7 3.122(11) no . .
C6 C8 3.166(10) no . 2_555
C6 C10 3.436(10) no . 2_555
C6 C14 3.423(11) no . .
C8 C13 2.804(10) no . .
C9 C12 2.779(10) no . .
C10 C11 2.778(10) no . .
Pd1 Pd1 3.2786(7) no . 9_556
Cl1 Cl6S 3.498(7) no . .
Cl1 N1 3.173(7) no . 9_556
Cl1 C1 3.529(8) no . 9_556
Cl2 N2 3.351(7) no . 5_465
Cl2 N2 3.471(6) no . 9_556
Cl2 C6 3.465(7) no . 9_556
Cl2 C7 3.137(7) no . 5_465
Cl2S Cl6S 3.569(9) no . 2_555
Cl2S Cl6S 3.541(8) no . 43_565
Cl2S C3S 3.49(3) no . 43_565
Cl4S C4 3.481(11) no . 3_555
Cl5S O1W 3.10(3) no . .
Cl6S Cl1 3.498(7) no . .
Cl6S Cl2S 3.569(9) no . 3_555
Cl6S Cl2S 3.541(8) no . 8_556
O1W Cl5S 3.10(3) no . .
O1W Cl5S 3.10(3) no . 2_555
O1W Cl5S 3.10(3) no . 3_555
O1W C14 3.59(3) no . .
O1W C14 3.59(3) no . 2_555
O1W C14 3.59(3) no . 3_555
N1 Cl1 3.173(7) no . 9_556
N2 Cl2 3.471(6) no . 9_556
N2 Cl2 3.351(7) no . 21_565
C1 Cl1 3.529(8) no . 9_556
C3S Cl2S 3.49(3) no . 8_556
C4 Cl4S 3.481(11) no . 2_555
C6 Cl2 3.465(7) no . 9_556
C7 Cl2 3.137(7) no . 21_565
C14 O1W 3.59(3) no . .
Pd1 H7A 3.2540 no . .
Pd1 H9 3.0672 no . 2_555
Pd1 H14A 3.0678 no . .
Pd1 H14B 3.0002 no . .
Cl1 H1N 3.0603 no . .
Cl1 H14A 2.8657 no . .
Cl2 H2N 2.9841 no . .
Cl2 H7A 3.0396 no . .
Cl2 H9 3.0653 no . 2_555
Cl6S H3S 3.0528 no . 9_556
N1 H2 2.6634 no . .
N1 H2N 3.4160 no . .
N1 H11 3.3513 no . .
N1 H12 3.3982 no . .
N2 H1N 3.4702 no . .
N2 H5 2.6738 no . .
N2 H9 3.3662 no . 2_555
N2 H10 3.3899 no . 2_555
N2 H14B 3.4350 no . .
C1 H2N 2.9915 no . .
C1 H3 3.2620 no . .
C1 H5 3.2691 no . .
C1 H12 3.1122 no . .
C1 H14A 3.3190 no . .
C1 H14B 2.7601 no . .
C2 H1N 2.6007 no . .
C2 H4 3.2378 no . .
C2 H12 3.1513 no . .
C3 H5 3.2593 no . .
C4 H2 3.2462 no . .
C5 H2N 2.6431 no . .
C5 H3 3.2478 no . .
C5 H7B 2.7642 no . .
C5 H10 3.3682 no . 2_555
C6 H1N 3.0809 no . .
C6 H2 3.2339 no . .
C6 H4 3.2158 no . .
C6 H7A 3.3209 no . .
C6 H7B 2.6188 no . .
C6 H10 3.1633 no . 2_555
C6 H14B 3.3298 no . .
C7 H5 2.9699 no . .
C7 H9 2.6795 no . 2_555
C7 H10 2.6705 no . 2_555
C8 H2N 3.2526 no . 3_555
C8 H11 3.2773 no . .
C8 H12 3.2962 no . .
C8 H14B 2.7822 no . 3_555
C9 H2 3.4827 no . .
C9 H7A 2.6264 no . 3_555
C9 H7B 3.2672 no . 3_555
C9 H10 3.2620 no . .
C9 H14B 2.9657 no . 3_555
C10 H2 3.3359 no . .
C10 H7A 3.2660 no . 3_555
C10 H7B 2.5984 no . 3_555
C10 H9 3.2640 no . .
C10 H12 3.0326 no . 3_555
C10 H14B 2.7120 no . 3_555
C11 H1N 3.1133 no . .
C11 H2 3.0784 no . .
C11 H12 3.2547 no . .
C11 H14A 2.6257 no . .
C11 H14B 3.2674 no . .
C11 H14B 3.1115 no . 3_555
C12 H2 2.9234 no . .
C12 H11 3.2562 no . .
C12 H12 3.0774 no . 3_555
C12 H14A 3.2637 no . .
C12 H14B 2.5989 no . .
C12 H14B 2.8615 no . 3_555
C13 H1N 2.7245 no . .
C13 H2 2.7644 no . .
C13 H9 3.2547 no . .
C13 H10 3.2689 no . .
C13 H14B 3.0732 no . 3_555
C14 H2 3.2519 no . .
C14 H11 2.6600 no . .
C14 H12 2.6568 no . .
H1N H2 2.5156 no . .
H1N H11 2.9855 no . .
H1N H14A 2.3049 no . .
H1N H14B 2.8104 no . .
H2 H3 2.2977 no . .
H2 H11 3.5333 no . .
H2 H12 3.3097 no . .
H2N H5 2.6444 no . .
H2N H7A 2.2170 no . .
H2N H7B 2.3672 no . .
H3 H4 2.3611 no . .
H4 H5 2.2945 no . .
H5 H7B 2.3830 no . .
H5 H10 3.4655 no . 2_555
H7A H9 2.4778 no . 2_555
H7A H10 3.5300 no . 2_555
H7B H9 3.5470 no . 2_555
H7B H10 2.4331 no . 2_555
H9 H11 2.3403 no . .
H9 H14B 3.5363 no . 3_555
H10 H12 2.3462 no . .
H10 H12 2.8592 no . 3_555
H10 H14B 3.1802 no . 3_555
H11 H14A 2.4564 no . .
H11 H14B 3.5306 no . .
H12 H12 2.9287 no . 2_555
H12 H12 2.9287 no . 3_555
H12 H14A 3.5126 no . .
H12 H14B 2.4148 no . .
H12 H14B 3.3820 no . 3_555
Pd1 H1N 3.5776 no . 9_556
Cl1S H3 3.3820 no . 6_465
Cl1S H7B 3.1218 no . 5_465
Cl1 H1N 2.4042 no . 9_556
Cl1 H1S 2.7974 no . .
Cl1 H2 3.5543 no . 9_556
Cl2 H1S 2.8497 no . .
Cl2 H2N 2.7078 no . 5_465
Cl2 H2N 2.8921 no . 9_556
Cl2 H5 3.1879 no . 5_465
Cl2 H7A 2.8271 no . 5_465
Cl2 H7B 2.8292 no . 5_465
Cl2S H3S 3.4263 no . 2_555
Cl2S H3S 2.8076 no . 43_565
Cl2S H9 3.2204 no . 2_555
Cl2S H11 3.3365 no . 2_555
Cl3S H2 3.5789 no . 9_556
Cl3S H3 3.2639 no . 9_556
Cl4S H4 3.5003 no . 3_555
Cl4S H10 3.2433 no . .
Cl4S H10 3.3425 no . 3_555
Cl4S H12 3.1460 no . 3_555
Cl5S H11 3.4030 no . .
Cl5S H14A 3.4239 no . .
Cl6S H11 3.0437 no . .
Cl6S H11 3.1238 no . 9_556
Cl7S H4 2.9697 no . 17_444
Cl7S H5 3.5012 no . 17_444
Cl7S H9 3.3869 no . 9_556
Cl7S H11 3.3180 no . 9_556
O1W H14A 3.0445 no . .
O1W H14A 3.0445 no . 2_555
O1W H14A 3.0445 no . 3_555
O1W H14B 3.4888 no . .
O1W H14B 3.4888 no . 2_555
O1W H14B 3.4888 no . 3_555
C2T H10 3.1871 no . .
C2T H10 3.1871 no . 2_555
C2T H10 3.1871 no . 3_555
C2T H12 2.9688 no . .
C2T H12 2.9688 no . 2_555
C2T H12 2.9688 no . 3_555
C2 H1S 3.2763 no . 9_556
C3 H1S 3.3906 no . 9_556
C4 H7A 3.4477 no . 21_565
C5 H7A 2.8956 no . 21_565
C6 H7A 3.5281 no . 21_565
C7 H5 3.5338 no . 5_465
H1N Pd1 3.5776 no . 9_556
H1N Cl1 2.4042 no . 9_556
H1S Cl1 2.7974 no . .
H1S Cl2 2.8497 no . .
H1S C2 3.2763 no . 9_556
H1S C3 3.3906 no . 9_556
H1S H2 3.4037 no . 9_556
H1S H3 3.5830 no . 9_556
H2 Cl1 3.5543 no . 9_556
H2 Cl3S 3.5789 no . 9_556
H2 H1S 3.4037 no . 9_556
H2N Cl2 2.8921 no . 9_556
H2N Cl2 2.7078 no . 21_565
H2N H2N 3.3628 no . 5_465
H2N H2N 3.3628 no . 21_565
H2N H7A 3.0877 no . 21_565
H3 Cl1S 3.3820 no . 30_556
H3 Cl3S 3.2639 no . 9_556
H3 H1S 3.5830 no . 9_556
H3S Cl2S 3.4263 no . 3_555
H3S Cl2S 2.8076 no . 8_556
H4 Cl4S 3.5003 no . 2_555
H4 Cl7S 2.9697 no . 41_555
H4 H7A 3.5498 no . 21_565
H5 Cl2 3.1879 no . 21_565
H5 Cl7S 3.5012 no . 41_555
H5 C7 3.5338 no . 21_565
H5 H7A 2.5827 no . 21_565
H5 H9 2.9467 no . 22_565
H7A Cl2 2.8271 no . 21_565
H7A C4 3.4477 no . 5_465
H7A C5 2.8956 no . 5_465
H7A C6 3.5281 no . 5_465
H7A H2N 3.0877 no . 5_465
H7A H4 3.5498 no . 5_465
H7A H5 2.5827 no . 5_465
H7B Cl1S 3.1218 no . 21_565
H7B Cl2 2.8292 no . 21_565
H9 Cl2S 3.2204 no . 3_555
H9 Cl7S 3.3869 no . 9_556
H9 H5 2.9467 no . 38_546
H10 Cl4S 3.2433 no . .
H10 Cl4S 3.3425 no . 2_555
H10 C2T 3.1871 no . .
H11 Cl2S 3.3365 no . 3_555
H11 Cl5S 3.4030 no . .
H11 Cl6S 3.0437 no . .
H11 Cl6S 3.1238 no . 9_556
H11 Cl7S 3.3180 no . 9_556
H12 Cl4S 3.1460 no . 2_555
H12 C2T 2.9688 no . .
H14A Cl5S 3.4239 no . .
H14A O1W 3.0445 no . .
H14B O1W 3.4888 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . . 9_556 3.173(7) 0.930 2.404 140.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_M-MMF-2-seed
_database_code_depnum_ccdc_archive 'CCDC 989067'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.53 H106.99 Cl21.07 N12 O6.96 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.53(C H2 Cl2), 6.96(H2 O)'
_chemical_formula_weight         2836.00
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.3922(6)
_cell_length_b                   31.3922(6)
_cell_length_c                   31.3922(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30936.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    85940
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11296.32
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.850

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            146665
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located.
;
_reflns_number_total             11810
_reflns_number_gt                9198
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2535
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11810
_refine_ls_number_parameters     396
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.990
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5580 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.20(9)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1T Cl 0.8019(13) 0.5600(10) 0.0675(15) 0.275(18) Uiso 0.57(4) 24 d . . .
H3SA H 0.5458 0.6355 0.2837 0.1297 Uiso 0.51(3) 24 calc R . .
H3SB H 0.5212 0.6691 0.3144 0.1297 Uiso 0.51(3) 24 calc R . .
Pd1 Pd 0.73395(3) 0.53855(3) 0.28319(3) 0.0587(3) Uani 1.0 24 d . . .
Cl1 Cl 0.68738(14) 0.49851(12) 0.32313(12) 0.0814(11) Uani 1.0 24 d . . .
Cl2 Cl 0.79415(12) 0.50610(12) 0.31171(11) 0.0715(9) Uani 1.0 24 d . . .
N1 N 0.6860(4) 0.5721(4) 0.2574(4) 0.066(3) Uani 1.0 24 d . . .
N2 N 0.7710(4) 0.5750(4) 0.2440(3) 0.057(3) Uani 1.0 24 d . . .
C1 C 0.7016(5) 0.5965(5) 0.2191(6) 0.069(4) Uani 1.0 24 d . . .
C2 C 0.6730(5) 0.6184(6) 0.1902(6) 0.077(4) Uani 1.0 24 d . . .
C3 C 0.6911(7) 0.6340(6) 0.1529(10) 0.107(8) Uani 1.0 24 d . . .
C4 C 0.7326(10) 0.6282(6) 0.1462(7) 0.109(8) Uani 1.0 24 d . . .
C5 C 0.7584(6) 0.6098(5) 0.1756(5) 0.076(4) Uani 1.0 24 d . . .
C6 C 0.7440(5) 0.5934(5) 0.2126(5) 0.065(3) Uani 1.0 24 d . . .
C7 C 0.7950(4) 0.6061(5) 0.2723(5) 0.062(4) Uani 1.0 24 d . . .
C8 C 0.8243(5) 0.6355(5) 0.2445(5) 0.063(3) Uani 1.0 24 d . . .
C9 C 0.8649(5) 0.6207(5) 0.2330(5) 0.063(3) Uani 1.0 24 d . . .
C10 C 0.8080(4) 0.6754(4) 0.2272(4) 0.049(3) Uani 1.0 24 d . . .
C11 C 0.8880(5) 0.6482(5) 0.2062(5) 0.063(4) Uani 1.0 24 d . . .
C12 C 0.8320(4) 0.6998(4) 0.2019(5) 0.057(3) Uani 1.0 24 d . . .
C13 C 0.8728(5) 0.6846(5) 0.1905(4) 0.070(4) Uani 1.0 24 d . . .
C14 C 0.6592(5) 0.5999(6) 0.2911(7) 0.092(6) Uani 1.0 24 d . . .
H1N H 0.6670 0.5520 0.2469 0.0788 Uiso 1.0 24 calc R . .
H2 H 0.6436 0.6219 0.1965 0.0925 Uiso 1.0 24 calc R . .
H2N H 0.7907 0.5574 0.2305 0.0681 Uiso 1.0 24 calc R . .
H3 H 0.6741 0.6485 0.1325 0.1280 Uiso 1.0 24 calc R . .
H4 H 0.7445 0.6372 0.1199 0.1308 Uiso 1.0 24 calc R . .
H5 H 0.7881 0.6084 0.1698 0.0913 Uiso 1.0 24 calc R . .
H7A H 0.8126 0.5902 0.2930 0.0741 Uiso 1.0 24 calc R . .
H7B H 0.7745 0.6238 0.2884 0.0741 Uiso 1.0 24 calc R . .
H9 H 0.8759 0.5942 0.2425 0.0762 Uiso 1.0 24 calc R . .
H10 H 0.7798 0.6842 0.2340 0.0584 Uiso 1.0 24 calc R . .
H11 H 0.9163 0.6403 0.1989 0.0751 Uiso 1.0 24 calc R . .
H12 H 0.8220 0.7266 0.1919 0.0682 Uiso 1.0 24 calc R . .
H14A H 0.6383 0.6181 0.2760 0.1106 Uiso 1.0 24 calc R . .
H14B H 0.6435 0.5810 0.3109 0.1106 Uiso 1.0 24 calc R . .
Pd2 Pd 0.56501(5) 0.41362(5) 0.32656(4) 0.0868(5) Uani 1.0 24 d . . .
Cl3 Cl 0.57439(14) 0.44052(19) 0.25861(12) 0.1019(17) Uani 1.0 24 d . . .
Cl4 Cl 0.5267(4) 0.3569(3) 0.30204(18) 0.149(4) Uani 1.0 24 d . . .
N3 N 0.5986(4) 0.4616(6) 0.3532(5) 0.086(4) Uani 1.0 24 d . . .
N4 N 0.5606(5) 0.3930(6) 0.3841(5) 0.095(5) Uani 1.0 24 d . . .
C15 C 0.6096(6) 0.4489(10) 0.3963(6) 0.111(9) Uani 1.0 24 d . . .
C16 C 0.6391(7) 0.4726(10) 0.4181(9) 0.115(8) Uani 1.0 24 d . . .
C17 C 0.6554(7) 0.4606(14) 0.4594(8) 0.139(12) Uani 1.0 24 d . . .
C18 C 0.6401(6) 0.4202(8) 0.4745(6) 0.095(6) Uani 1.0 24 d . . .
C19 C 0.6080(7) 0.3961(11) 0.4522(4) 0.115(9) Uani 1.0 24 d . . .
C20 C 0.5924(6) 0.4151(6) 0.4123(5) 0.080(5) Uani 1.0 24 d . . .
C21 C 0.5155(6) 0.4017(7) 0.4031(6) 0.087(6) Uani 1.0 24 d . . .
C22 C 0.5103(5) 0.3887(5) 0.4502(5) 0.071(4) Uani 1.0 24 d . . .
C23 C 0.5005(6) 0.3477(6) 0.4614(7) 0.093(6) Uani 1.0 24 d . . .
C24 C 0.5168(6) 0.4197(7) 0.4823(6) 0.083(5) Uani 1.0 24 d . . .
C25 C 0.4976(8) 0.3322(5) 0.5026(6) 0.088(5) Uani 1.0 24 d . . .
C26 C 0.5168(5) 0.4055(5) 0.5251(5) 0.069(4) Uani 1.0 24 d . . .
C27 C 0.5082(6) 0.3629(5) 0.5353(4) 0.070(4) Uani 1.0 24 d . . .
C28 C 0.5812(6) 0.5064(9) 0.3484(5) 0.099(7) Uani 1.0 24 d . . .
H3N H 0.6243 0.4618 0.3385 0.1026 Uiso 1.0 24 calc R . .
H4N H 0.5658 0.3638 0.3845 0.1136 Uiso 1.0 24 calc R . .
H16 H 0.6493 0.4981 0.4054 0.1379 Uiso 1.0 24 calc R . .
H17 H 0.6746 0.4779 0.4752 0.1671 Uiso 1.0 24 calc R . .
H18 H 0.6515 0.4089 0.5001 0.1138 Uiso 1.0 24 calc R . .
H19 H 0.5977 0.3696 0.4625 0.1382 Uiso 1.0 24 calc R . .
H21A H 0.5092 0.4324 0.4004 0.1039 Uiso 1.0 24 calc R . .
H21B H 0.4942 0.3860 0.3859 0.1039 Uiso 1.0 24 calc R . .
H23 H 0.4953 0.3281 0.4389 0.1111 Uiso 1.0 24 calc R . .
H24 H 0.5209 0.4489 0.4754 0.0995 Uiso 1.0 24 calc R . .
H25 H 0.4894 0.3038 0.5089 0.1052 Uiso 1.0 24 calc R . .
H26 H 0.5227 0.4252 0.5473 0.0823 Uiso 1.0 24 calc R . .
H28A H 0.5831 0.5153 0.3182 0.1187 Uiso 1.0 24 calc R . .
H28B H 0.5985 0.5263 0.3656 0.1187 Uiso 1.0 24 calc R . .
Cl1S Cl 0.7581(9) 0.4794(7) 0.0648(8) 0.167(8) Uiso 0.57(4) 24 d . . .
Cl2S Cl 0.7438(8) 0.4737(6) 0.0620(7) 0.124(7) Uiso 0.43(4) 24 d . . .
Cl2T Cl 0.7700(7) 0.5631(6) 0.0517(6) 0.139(9) Uiso 0.43(4) 24 d . . .
C1S C 0.7538(12) 0.5334(10) 0.0817(19) 0.127(16) Uiso 0.57(4) 24 d . . .
C2S C 0.7646(15) 0.5194(8) 0.0876(8) 0.081(11) Uiso 0.43(4) 24 d . . .
Cl3S Cl 0.5755(5) 0.6343(5) 0.3522(5) 0.121(5) Uiso 0.51(3) 24 d . . .
Cl3T Cl 0.5883(9) 0.6954(9) 0.2957(9) 0.202(11) Uiso 0.51(3) 24 d . . .
C3S C 0.5492(11) 0.6564(13) 0.3071(12) 0.108(13) Uiso 0.51(3) 24 d . . .
O1W O 0.5860(10) 0.3027(11) 0.3975(10) 0.151(15) Uiso 0.80(8) 24 d . . .
O3W O 0.7176(16) 0.7434(16) 0.1978(14) 0.244(17) Uiso 1.0 24 d . . .
O4W O 0.4017(6) 0.4017(6) 0.4017(6) 0.072(14) Uiso 0.57(9) 8 d . . .
O2W O 0.8669(10) 0.6331(10) 0.3669(10) 0.186(18) Uiso 1.0 8 d . . .
H1SA H 0.7495 0.5347 0.1129 0.1527 Uiso 0.57(4) 24 calc R . .
H1SB H 0.7292 0.5472 0.0676 0.1527 Uiso 0.57(4) 24 calc R . .
H2SA H 0.7929 0.5125 0.0999 0.0969 Uiso 0.43(4) 24 calc R . .
H2SB H 0.7455 0.5277 0.1113 0.0969 Uiso 0.43(4) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1T C1S 1.78(6) yes . .
Pd1 Cl1 2.300(5) yes . .
Pd1 Cl2 2.326(4) yes . .
Pd1 N1 2.007(12) yes . .
Pd1 N2 2.043(10) yes . .
N1 C1 1.508(19) yes . .
N1 C14 1.61(3) yes . .
N2 C6 1.423(17) yes . .
N2 C7 1.520(17) yes . .
C1 C2 1.45(3) yes . .
C1 C6 1.35(2) yes . .
C2 C3 1.39(4) yes . .
C3 C4 1.33(4) yes . .
C4 C5 1.36(3) yes . .
C5 C6 1.35(2) yes . .
C7 C8 1.566(19) yes . .
C8 C9 1.405(19) yes . .
C8 C10 1.459(18) yes . .
C9 C11 1.41(2) yes . .
C10 C12 1.338(17) yes . .
C11 C13 1.33(2) yes . .
C12 C13 1.412(19) yes . .
C13 C14 1.51(3) yes . 11_664
Pd2 Cl3 2.313(5) yes . .
Pd2 Cl4 2.281(9) yes . .
Pd2 N3 2.019(17) yes . .
Pd2 N4 1.925(15) yes . .
N3 C15 1.45(3) yes . .
N3 C28 1.52(4) yes . .
N4 C20 1.50(3) yes . .
N4 C21 1.56(3) yes . .
C15 C16 1.37(4) yes . .
C15 C20 1.29(4) yes . .
C16 C17 1.44(4) yes . .
C17 C18 1.44(5) yes . .
C18 C19 1.44(3) yes . .
C19 C20 1.47(3) yes . .
C21 C22 1.54(3) yes . .
C22 C23 1.37(3) yes . .
C22 C24 1.42(3) yes . .
C23 C25 1.39(3) yes . .
C24 C26 1.41(3) yes . .
C25 C27 1.45(2) yes . .
C26 C27 1.40(2) yes . .
C27 C28 1.51(2) yes . 2_555
Cl1S C1S 1.78(4) yes . .
Cl2S C2S 1.77(4) yes . .
Cl2T C2S 1.78(3) yes . .
Cl3S C3S 1.78(4) yes . .
Cl3T C3S 1.77(5) yes . .
H3SA C3S 0.990 no . .
H3SB C3S 0.990 no . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.86(15) yes . . .
Cl1 Pd1 N1 91.7(4) yes . . .
Cl1 Pd1 N2 175.0(3) yes . . .
Cl2 Pd1 N1 173.8(4) yes . . .
Cl2 Pd1 N2 90.8(3) yes . . .
N1 Pd1 N2 83.7(5) yes . . .
Pd1 N1 C1 110.2(9) yes . . .
Pd1 N1 C14 114.4(9) yes . . .
C1 N1 C14 114.7(12) yes . . .
Pd1 N2 C6 107.7(8) yes . . .
Pd1 N2 C7 106.9(7) yes . . .
C6 N2 C7 116.1(11) yes . . .
N1 C1 C2 122.7(13) yes . . .
N1 C1 C6 113.7(13) yes . . .
C2 C1 C6 123.5(15) yes . . .
C1 C2 C3 116.1(16) yes . . .
C2 C3 C4 119(3) yes . . .
C3 C4 C5 122(3) yes . . .
C4 C5 C6 123.2(19) yes . . .
N2 C6 C1 120.9(13) yes . . .
N2 C6 C5 123.5(14) yes . . .
C1 C6 C5 115.6(15) yes . . .
N2 C7 C8 110.1(11) yes . . .
C7 C8 C9 118.8(12) yes . . .
C7 C8 C10 120.5(11) yes . . .
C9 C8 C10 120.4(12) yes . . .
C8 C9 C11 114.8(13) yes . . .
C8 C10 C12 121.0(11) yes . . .
C9 C11 C13 124.2(14) yes . . .
C10 C12 C13 117.9(12) yes . . .
C11 C13 C12 121.5(13) yes . . .
C11 C13 C14 118.1(14) yes . . 11_664
C12 C13 C14 120.4(14) yes . . 11_664
N1 C14 C13 107.4(11) yes . . 6_566
Cl3 Pd2 Cl4 92.3(2) yes . . .
Cl3 Pd2 N3 92.5(5) yes . . .
Cl3 Pd2 N4 176.3(6) yes . . .
Cl4 Pd2 N3 175.2(5) yes . . .
Cl4 Pd2 N4 90.9(6) yes . . .
N3 Pd2 N4 84.3(7) yes . . .
Pd2 N3 C15 107.8(15) yes . . .
Pd2 N3 C28 117.6(10) yes . . .
C15 N3 C28 115.6(17) yes . . .
Pd2 N4 C20 110.4(12) yes . . .
Pd2 N4 C21 111.4(11) yes . . .
C20 N4 C21 107.3(13) yes . . .
N3 C15 C16 118(3) yes . . .
N3 C15 C20 119.3(19) yes . . .
C16 C15 C20 122(2) yes . . .
C15 C16 C17 123(3) yes . . .
C16 C17 C18 114(3) yes . . .
C17 C18 C19 122.5(19) yes . . .
C18 C19 C20 116(3) yes . . .
N4 C20 C15 115.2(15) yes . . .
N4 C20 C19 122.3(18) yes . . .
C15 C20 C19 121.8(18) yes . . .
N4 C21 C22 114.5(14) yes . . .
C21 C22 C23 121.2(15) yes . . .
C21 C22 C24 119.0(15) yes . . .
C23 C22 C24 119.8(16) yes . . .
C22 C23 C25 125.7(17) yes . . .
C22 C24 C26 117.3(17) yes . . .
C23 C25 C27 114.5(14) yes . . .
C24 C26 C27 121.2(15) yes . . .
C25 C27 C26 121.1(13) yes . . .
C25 C27 C28 117.9(13) yes . . 2_555
C26 C27 C28 120.9(13) yes . . 2_555
N3 C28 C27 110.3(17) yes . . 3_555
Cl1T C1S Cl1S 108(3) yes . . .
Cl2S C2S Cl2T 111.8(16) yes . . .
Cl3S C3S Cl3T 96(2) yes . . .
Pd1 N1 H1N 105.507 no . . .
C1 N1 H1N 105.523 no . . .
C14 N1 H1N 105.502 no . . .
Pd1 N2 H2N 108.595 no . . .
C6 N2 H2N 108.629 no . . .
C7 N2 H2N 108.593 no . . .
C1 C2 H2 121.949 no . . .
C3 C2 H2 121.973 no . . .
C2 C3 H3 120.465 no . . .
C4 C3 H3 120.453 no . . .
C3 C4 H4 118.873 no . . .
C5 C4 H4 118.869 no . . .
C4 C5 H5 118.393 no . . .
C6 C5 H5 118.388 no . . .
N2 C7 H7A 109.653 no . . .
N2 C7 H7B 109.624 no . . .
C8 C7 H7A 109.653 no . . .
C8 C7 H7B 109.625 no . . .
H7A C7 H7B 108.138 no . . .
C8 C9 H9 122.590 no . . .
C11 C9 H9 122.618 no . . .
C8 C10 H10 119.486 no . . .
C12 C10 H10 119.485 no . . .
C9 C11 H11 117.876 no . . .
C13 C11 H11 117.881 no . . .
C10 C12 H12 121.053 no . . .
C13 C12 H12 121.067 no . . .
N1 C14 H14A 110.231 no . . .
N1 C14 H14B 110.238 no . . .
C13 C14 H14A 110.256 no 6_566 . .
C13 C14 H14B 110.236 no 6_566 . .
H14A C14 H14B 108.520 no . . .
Pd2 N3 H3N 104.833 no . . .
C15 N3 H3N 104.841 no . . .
C28 N3 H3N 104.813 no . . .
Pd2 N4 H4N 109.189 no . . .
C20 N4 H4N 109.193 no . . .
C21 N4 H4N 109.195 no . . .
C15 C16 H16 118.430 no . . .
C17 C16 H16 118.423 no . . .
C16 C17 H17 123.009 no . . .
C18 C17 H17 122.993 no . . .
C17 C18 H18 118.732 no . . .
C19 C18 H18 118.721 no . . .
C18 C19 H19 122.200 no . . .
C20 C19 H19 122.168 no . . .
N4 C21 H21A 108.629 no . . .
N4 C21 H21B 108.629 no . . .
C22 C21 H21A 108.626 no . . .
C22 C21 H21B 108.607 no . . .
H21A C21 H21B 107.596 no . . .
C22 C23 H23 117.160 no . . .
C25 C23 H23 117.140 no . . .
C22 C24 H24 121.372 no . . .
C26 C24 H24 121.363 no . . .
C23 C25 H25 122.723 no . . .
C27 C25 H25 122.760 no . . .
C24 C26 H26 119.418 no . . .
C27 C26 H26 119.387 no . . .
N3 C28 H28A 109.603 no . . .
N3 C28 H28B 109.594 no . . .
C27 C28 H28A 109.583 no 3_555 . .
C27 C28 H28B 109.564 no 3_555 . .
H28A C28 H28B 108.116 no . . .
Cl1T C1S H1SA 110.134 no . . .
Cl1T C1S H1SB 110.128 no . . .
Cl1S C1S H1SA 110.128 no . . .
Cl1S C1S H1SB 110.123 no . . .
H1SA C1S H1SB 108.456 no . . .
Cl2S C2S H2SA 109.268 no . . .
Cl2S C2S H2SB 109.239 no . . .
Cl2T C2S H2SA 109.255 no . . .
Cl2T C2S H2SB 109.253 no . . .
H2SA C2S H2SB 107.935 no . . .
H3SA C3S H3SB 110.063 no . . .
H3SA C3S Cl3S 112.517 no . . .
H3SA C3S Cl3T 112.527 no . . .
H3SB C3S Cl3S 112.517 no . . .
H3SB C3S Cl3T 112.535 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.5(6) no . . . .
Cl1 Pd1 N1 C14 63.5(7) no . . . .
Cl2 Pd1 N2 C6 166.0(6) no . . . .
Cl2 Pd1 N2 C7 -68.5(6) no . . . .
N1 Pd1 N2 C6 -17.0(6) no . . . .
N1 Pd1 N2 C7 108.5(6) no . . . .
N2 Pd1 N1 C1 12.4(7) no . . . .
N2 Pd1 N1 C14 -118.7(7) no . . . .
Pd1 N1 C1 C2 170.4(9) no . . . .
Pd1 N1 C1 C6 -5.1(13) no . . . .
Pd1 N1 C14 C13 53.4(14) no . . . 6_566
C1 N1 C14 C13 -75.4(15) no . . . 6_566
C14 N1 C1 C2 -58.7(16) no . . . .
C14 N1 C1 C6 125.8(12) no . . . .
Pd1 N2 C6 C1 20.3(14) no . . . .
Pd1 N2 C6 C5 -161.9(9) no . . . .
Pd1 N2 C7 C8 -179.9(6) no . . . .
C6 N2 C7 C8 -59.6(13) no . . . .
C7 N2 C6 C1 -99.6(13) no . . . .
C7 N2 C6 C5 78.3(14) no . . . .
N1 C1 C2 C3 -170.5(12) no . . . .
N1 C1 C6 N2 -10.6(18) no . . . .
N1 C1 C6 C5 171.4(10) no . . . .
C2 C1 C6 N2 173.9(13) no . . . .
C2 C1 C6 C5 -4(2) no . . . .
C6 C1 C2 C3 5(3) no . . . .
C1 C2 C3 C4 -0(3) no . . . .
C2 C3 C4 C5 -4(3) no . . . .
C3 C4 C5 C6 5(3) no . . . .
C4 C5 C6 N2 -178.3(14) no . . . .
C4 C5 C6 C1 -0(3) no . . . .
N2 C7 C8 C9 -84.6(13) no . . . .
N2 C7 C8 C10 89.0(13) no . . . .
C7 C8 C9 C11 176.8(11) no . . . .
C7 C8 C10 C12 -177.0(10) no . . . .
C9 C8 C10 C12 -3.6(18) no . . . .
C10 C8 C9 C11 3.3(18) no . . . .
C8 C9 C11 C13 -3(2) no . . . .
C8 C10 C12 C13 3.5(18) no . . . .
C9 C11 C13 C12 4(3) no . . . .
C9 C11 C13 C14 -174.9(12) no . . . 11_664
C10 C12 C13 C11 -3.6(19) no . . . .
C10 C12 C13 C14 175.0(11) no . . . 11_664
C11 C13 C14 N1 -92.3(16) no . . 11_664 11_664
C12 C13 C14 N1 89.1(15) no . . 11_664 11_664
Cl3 Pd2 N3 C15 -164.4(7) no . . . .
Cl3 Pd2 N3 C28 62.8(8) no . . . .
Cl4 Pd2 N4 C20 164.4(10) no . . . .
Cl4 Pd2 N4 C21 -76.4(10) no . . . .
N3 Pd2 N4 C20 -15.3(10) no . . . .
N3 Pd2 N4 C21 103.9(11) no . . . .
N4 Pd2 N3 C15 14.0(9) no . . . .
N4 Pd2 N3 C28 -118.8(10) no . . . .
Pd2 N3 C15 C16 167.8(14) no . . . .
Pd2 N3 C15 C20 -10(3) no . . . .
Pd2 N3 C28 C27 52.5(14) no . . . 3_555
C15 N3 C28 C27 -76.7(17) no . . . 3_555
C28 N3 C15 C16 -58(2) no . . . .
C28 N3 C15 C20 124(2) no . . . .
Pd2 N4 C20 C15 14.4(18) no . . . .
Pd2 N4 C20 C19 -156.2(11) no . . . .
Pd2 N4 C21 C22 -176.2(11) no . . . .
C20 N4 C21 C22 -55.1(19) no . . . .
C21 N4 C20 C15 -107.3(16) no . . . .
C21 N4 C20 C19 82.1(18) no . . . .
N3 C15 C16 C17 -173.8(18) no . . . .
N3 C15 C20 N4 -2(3) no . . . .
N3 C15 C20 C19 168.2(15) no . . . .
C16 C15 C20 N4 179.9(19) no . . . .
C16 C15 C20 C19 -9(4) no . . . .
C20 C15 C16 C17 4(4) no . . . .
C15 C16 C17 C18 4(4) no . . . .
C16 C17 C18 C19 -6(3) no . . . .
C17 C18 C19 C20 1(3) no . . . .
C18 C19 C20 N4 176.9(15) no . . . .
C18 C19 C20 C15 7(3) no . . . .
N4 C21 C22 C23 -84.3(19) no . . . .
N4 C21 C22 C24 94.4(18) no . . . .
C21 C22 C23 C25 176.0(14) no . . . .
C21 C22 C24 C26 -172.6(13) no . . . .
C23 C22 C24 C26 6(3) no . . . .
C24 C22 C23 C25 -3(3) no . . . .
C22 C23 C25 C27 -3(3) no . . . .
C22 C24 C26 C27 -4(3) no . . . .
C23 C25 C27 C26 5(3) no . . . .
C23 C25 C27 C28 -179.2(15) no . . . 2_555
C24 C26 C27 C25 -2(3) no . . . .
C24 C26 C27 C28 -177.3(13) no . . . 2_555
C25 C27 C28 N3 -86.3(18) no . . 2_555 2_555
C26 C27 C28 N3 89.1(19) no . . 2_555 2_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.273(14) no . 6_566
Pd1 C13 3.259(15) no . 6_566
Cl1 C14 3.454(19) no . .
Cl2 C7 3.375(15) no . .
N1 C11 3.278(17) no . 6_566
N1 C12 3.332(17) no . 6_566
N2 C9 3.296(17) no . .
N2 C10 3.399(15) no . .
C1 C4 2.68(3) no . .
C1 C7 3.39(2) no . .
C1 C12 3.394(19) no . 6_566
C1 C13 3.19(3) no . 6_566
C2 C5 2.73(3) no . .
C2 C14 3.25(3) no . .
C3 C6 2.81(3) no . .
C5 C7 3.25(2) no . .
C5 C8 3.10(3) no . .
C5 C10 3.05(2) no . .
C6 C8 3.02(2) no . .
C6 C10 3.298(18) no . .
C8 C13 2.75(2) no . .
C9 C12 2.861(19) no . .
C10 C11 2.734(18) no . .
Pd2 C25 3.29(3) no . 3_555
Pd2 C27 3.315(17) no . 3_555
Cl3 C28 3.50(2) no . .
Cl4 C21 3.487(19) no . .
N3 C21 3.58(3) no . .
N3 C25 3.29(3) no . 3_555
N3 C26 3.32(2) no . 3_555
N4 C23 3.38(3) no . .
N4 C24 3.48(3) no . .
C15 C18 2.79(3) no . .
C15 C21 3.31(3) no . .
C15 C26 3.41(3) no . 3_555
C15 C27 3.16(3) no . 3_555
C16 C19 2.81(4) no . .
C16 C28 3.04(4) no . .
C17 C20 2.85(4) no . .
C19 C21 3.29(3) no . .
C19 C22 3.08(3) no . .
C19 C24 3.11(3) no . .
C20 C22 2.96(3) no . .
C20 C24 3.24(3) no . .
C20 C28 3.52(3) no . .
C22 C27 2.792(19) no . .
C23 C26 2.75(3) no . .
C24 C25 2.88(3) no . .
Cl1T C18 3.50(5) no . 10_664
Cl1T Cl3S 3.41(4) no . 11_664
Pd1 Pd1 3.1938(14) no . 16_565
Cl1 N1 3.364(12) no . 16_565
Cl1 C1 3.294(15) no . 16_565
Cl1 C6 3.568(15) no . 16_565
Cl1 N3 3.163(15) no . .
Cl1 C16 3.44(3) no . .
Cl1 C28 3.435(18) no . .
Cl2 N2 3.174(11) no . 16_565
Cl2 C6 3.579(14) no . 16_565
Cl2 C2S 3.39(3) no . 16_565
N1 Cl1 3.364(12) no . 16_565
N1 Cl3 3.563(13) no . 16_565
N2 Cl2 3.174(11) no . 16_565
C1 Cl1 3.294(15) no . 16_565
C2 Pd2 3.574(17) no . 16_565
C6 Cl1 3.568(15) no . 16_565
C6 Cl2 3.579(14) no . 16_565
C14 Cl3 3.337(17) no . 16_565
C14 Cl3S 3.43(3) no . .
Pd2 C2 3.574(17) no . 16_565
Cl3 N1 3.563(13) no . 16_565
Cl3 C14 3.337(17) no . 16_565
Cl4 C3S 3.52(4) no . 16_565
N3 Cl1 3.163(15) no . .
N4 O1W 2.98(4) no . .
C16 Cl1 3.44(3) no . .
C17 Cl2S 3.52(4) no . 16_565
C17 C1S 3.35(5) no . 16_565
C18 Cl1T 3.50(5) no . 10_665
C19 O1W 3.47(5) no . .
C20 O1W 3.57(4) no . .
C21 O4W 3.57(3) no . .
C28 Cl1 3.435(18) no . .
Cl2S C17 3.52(4) no . 16_565
Cl2T Cl2T 3.48(3) no . 24_655
C1S C17 3.35(5) no . 16_565
C2S Cl2 3.39(3) no . 16_565
Cl3S Cl1T 3.41(4) no . 6_566
Cl3S C14 3.43(3) no . .
C3S Cl4 3.52(4) no . 16_565
O1W N4 2.98(4) no . .
O1W C19 3.47(5) no . .
O1W C20 3.57(4) no . .
O3W O3W 2.30(7) no . 6_566
O3W O3W 2.30(7) no . 11_664
O4W C21 3.57(3) no . .
O4W C21 3.57(3) no . 2_555
O4W C21 3.57(3) no . 3_555
Pd1 H7A 2.9709 no . .
Pd1 H7B 2.9689 no . .
Pd1 H11 2.9973 no . 6_566
Pd1 H14B 3.2539 no . .
Cl1 H1N 2.9929 no . .
Cl1 H11 2.9321 no . 6_566
Cl1 H14B 2.9581 no . .
Cl2 H2N 3.0165 no . .
Cl2 H7A 2.7653 no . .
N1 H2 2.8082 no . .
N1 H2N 3.4226 no . .
N1 H7B 3.3607 no . .
N1 H11 3.2548 no . 6_566
N1 H12 3.3657 no . 6_566
N2 H1N 3.3444 no . .
N2 H5 2.6111 no . .
N2 H9 3.3481 no . .
N2 H10 3.4524 no . .
C1 H2N 3.0754 no . .
C1 H3 3.2847 no . .
C1 H5 3.1480 no . .
C1 H7B 3.2736 no . .
C1 H12 3.0899 no . 6_566
C1 H14A 2.7567 no . .
C1 H14B 3.4440 no . .
C2 H1N 2.7464 no . .
C2 H4 3.2052 no . .
C2 H12 3.2670 no . 6_566
C2 H14A 2.9043 no . .
C3 H5 3.1934 no . .
C4 H2 3.2158 no . .
C4 H10 3.5903 no . .
C5 H2N 2.5894 no . .
C5 H3 3.2106 no . .
C5 H10 3.0445 no . .
C6 H1N 2.9462 no . .
C6 H2 3.3169 no . .
C6 H4 3.2209 no . .
C6 H7A 3.3215 no . .
C6 H7B 2.7379 no . .
C6 H10 3.1374 no . .
C7 H5 3.2262 no . .
C7 H9 2.7317 no . .
C7 H10 2.7711 no . .
C8 H2N 2.7041 no . .
C8 H5 2.7418 no . .
C8 H7B 3.0411 no . 11_664
C8 H11 3.2278 no . .
C8 H12 3.3033 no . .
C9 H2N 3.0637 no . .
C9 H5 3.1466 no . .
C9 H7A 2.6767 no . .
C9 H7B 3.3307 no . .
C9 H7B 3.1568 no . 11_664
C9 H10 3.3327 no . .
C10 H5 2.8388 no . .
C10 H7A 3.3839 no . .
C10 H7B 2.7236 no . .
C10 H7B 2.8427 no . 11_664
C10 H9 3.3590 no . .
C10 H10 3.3001 no . 11_664
C11 H5 3.5651 no . .
C11 H7B 2.9481 no . 11_664
C11 H12 3.2472 no . .
C11 H14A 3.2004 no . 11_664
C11 H14B 2.5438 no . 11_664
C12 H5 3.3398 no . .
C12 H7B 2.6930 no . 11_664
C12 H10 3.2511 no . 11_664
C12 H11 3.2385 no . .
C12 H14A 2.6463 no . 11_664
C12 H14B 3.3039 no . 11_664
C13 H1N 3.2785 no . 11_664
C13 H7B 2.7712 no . 11_664
C13 H9 3.2753 no . .
C13 H10 3.2220 no . .
C14 H2 3.0893 no . .
C14 H11 2.5389 no . 6_566
C14 H12 2.7128 no . 6_566
H1N H2 2.8051 no . .
H1N H14A 2.4417 no . .
H1N H14B 2.3259 no . .
H2 H3 2.3759 no . .
H2 H12 3.3521 no . 6_566
H2 H14A 2.5058 no . .
H2N H5 2.4907 no . .
H2N H7A 2.3207 no . .
H2N H7B 2.8116 no . .
H2N H9 2.9390 no . .
H3 H4 2.2730 no . .
H4 H5 2.2692 no . .
H5 H10 3.1285 no . .
H7A H9 2.5450 no . .
H7B H10 2.5567 no . .
H7B H10 3.3921 no . 6_566
H7B H11 3.4964 no . 6_566
H7B H12 3.1365 no . 6_566
H9 H11 2.3633 no . .
H10 H10 3.1549 no . 6_566
H10 H10 3.1549 no . 11_664
H10 H12 2.2960 no . .
H10 H12 3.0329 no . 6_566
H11 H14A 3.4174 no . 11_664
H11 H14B 2.3180 no . 11_664
H12 H14A 2.5219 no . 11_664
H12 H14B 3.5981 no . 11_664
Pd2 H21A 2.9647 no . .
Pd2 H21B 3.0285 no . .
Pd2 H25 3.0452 no . 3_555
Pd2 H28A 3.2533 no . .
Cl3 H3N 3.0334 no . .
Cl3 H25 2.9321 no . 3_555
Cl3 H28A 3.0146 no . .
Cl4 H4N 2.8719 no . .
Cl4 H21B 2.9683 no . .
N3 H4N 3.3814 no . .
N3 H16 2.5574 no . .
N3 H21A 3.3031 no . .
N3 H25 3.3310 no . 3_555
N3 H26 3.3752 no . 3_555
N4 H3N 3.2749 no . .
N4 H19 2.8200 no . .
N4 H23 3.3616 no . .
N4 H24 3.5830 no . .
C15 H4N 3.0252 no . .
C15 H17 3.3370 no . .
C15 H19 3.2662 no . .
C15 H21A 3.1963 no . .
C15 H26 3.1647 no . 3_555
C15 H28A 3.3227 no . .
C15 H28B 2.6372 no . .
C16 H3N 2.5617 no . .
C16 H18 3.2833 no . .
C16 H26 3.2915 no . 3_555
C16 H28B 2.6795 no . .
C17 H19 3.3867 no . .
C18 H16 3.2818 no . .
C19 H4N 2.7008 no . .
C19 H17 3.3903 no . .
C19 H24 3.2812 no . .
C20 H3N 2.9197 no . .
C20 H16 3.1676 no . .
C20 H18 3.3278 no . .
C20 H21A 2.6958 no . .
C20 H21B 3.3215 no . .
C20 H24 3.1759 no . .
C21 H19 3.3388 no . .
C21 H23 2.6440 no . .
C21 H24 2.7162 no . .
C22 H4N 2.8120 no . .
C22 H19 2.8326 no . .
C22 H21A 3.0885 no . 2_555
C22 H25 3.3040 no . .
C22 H26 3.2785 no . .
C23 H4N 3.2077 no . .
C23 H19 3.1251 no . .
C23 H21A 3.2885 no . .
C23 H21A 3.0913 no . 2_555
C23 H21B 2.6632 no . .
C23 H24 3.2697 no . .
C24 H19 3.0516 no . .
C24 H21A 2.6136 no . .
C24 H21A 2.8441 no . 2_555
C24 H21B 3.2825 no . .
C24 H23 3.2521 no . .
C24 H24 3.0094 no . 2_555
C24 H24 3.5874 no . 3_555
C25 H19 3.5796 no . .
C25 H21A 2.9679 no . 2_555
C25 H26 3.3329 no . .
C25 H28A 2.6248 no . 2_555
C25 H28B 3.3136 no . 2_555
C26 H19 3.4023 no . .
C26 H21A 2.6995 no . 2_555
C26 H24 3.0602 no . 2_555
C26 H25 3.3463 no . .
C26 H28A 3.2919 no . 2_555
C26 H28B 2.6413 no . 2_555
C27 H3N 3.2424 no . 2_555
C27 H21A 2.7780 no . 2_555
C27 H23 3.2433 no . .
C27 H24 3.3144 no . .
C28 H16 2.8002 no . .
C28 H25 2.7210 no . 3_555
C28 H26 2.6861 no . 3_555
H3N H16 2.5132 no . .
H3N H28A 2.2139 no . .
H3N H28B 2.3410 no . .
H4N H19 2.6525 no . .
H4N H21A 2.8373 no . .
H4N H21B 2.3552 no . .
H4N H23 3.0136 no . .
H16 H17 2.4147 no . .
H16 H26 3.3535 no . 3_555
H16 H28A 3.4790 no . .
H16 H28B 2.2105 no . .
H17 H18 2.4138 no . .
H18 H19 2.4040 no . .
H19 H23 3.5455 no . .
H19 H24 3.4887 no . .
H21A H23 3.5169 no . .
H21A H24 2.4387 no . .
H21A H24 3.3400 no . 3_555
H21A H25 3.5192 no . 3_555
H21A H26 3.1734 no . 3_555
H21B H23 2.4619 no . .
H21B H24 3.5335 no . .
H23 H25 2.3330 no . .
H24 H24 2.7995 no . 2_555
H24 H24 2.7995 no . 3_555
H24 H26 2.3766 no . .
H24 H26 2.9208 no . 3_555
H25 H28A 2.5102 no . 2_555
H26 H28A 3.5508 no . 2_555
H26 H28B 2.4707 no . 2_555
Cl1T H4 3.4387 no . .
Cl1T H5 3.5783 no . .
Cl1T H17 3.2191 no . 10_664
Cl1T H18 2.7496 no . 10_664
H3SA H14A 2.9661 no . .
H3SA Cl3 2.8751 no . 16_565
H3SA Cl4 2.7670 no . 16_565
H3SB H18 3.0908 no . 3_555
H3SB H19 3.3799 no . 3_555
Pd1 H2N 3.5256 no . 16_565
Cl1 H1N 2.7838 no . 16_565
Cl1 H3N 2.3402 no . .
Cl1 H16 2.8455 no . .
Cl1 H28A 3.3194 no . .
Cl1 H28B 3.2131 no . .
Cl1 H1SA 2.9866 no . 16_565
Cl1 H2SB 2.8716 no . 16_565
Cl2 H2N 2.3971 no . 16_565
Cl2 H1SA 3.0341 no . 16_565
Cl2 H2SA 2.8371 no . 16_565
Cl2 H2SB 3.0494 no . 16_565
C1 H3N 3.5361 no . 16_565
C2 H3N 3.0811 no . 16_565
C4 H1SA 3.1591 no . .
C4 H1SB 3.5419 no . .
C4 H2SB 3.3640 no . .
C5 H1SA 3.0822 no . .
C5 H2SB 3.2982 no . .
H1N Cl1 2.7838 no . 16_565
H1N H1N 3.2701 no . 16_565
H1N Cl3 2.9230 no . 16_565
H1N H3N 3.0290 no . 16_565
H2 Pd2 2.8016 no . 16_565
H2 Cl3 3.2481 no . 16_565
H2 N3 3.3607 no . 16_565
H2 H3N 2.9132 no . 16_565
H2 H4N 3.5501 no . 16_565
H2N Pd1 3.5256 no . 16_565
H2N Cl2 2.3971 no . 16_565
H3 C20 3.5415 no . 16_565
H3 H4N 3.4622 no . 16_565
H3 O1W 3.2995 no . 16_565
H4 Cl1T 3.4387 no . .
H4 Cl2T 3.2612 no . .
H4 C1S 3.4851 no . .
H4 Cl3T 2.9948 no . 11_664
H4 H1SA 3.2301 no . .
H4 H1SB 3.3023 no . .
H4 H2SB 3.4503 no . .
H5 Cl1T 3.5783 no . .
H5 H1SA 3.1634 no . .
H5 H2SB 3.4029 no . .
H7A O2W 3.1762 no . .
H9 Cl1S 3.4124 no . 14_554
H9 Cl2S 3.2301 no . 14_554
H10 O3W 2.9274 no . .
H11 H16 3.4205 no . 11_664
H11 Cl2S 3.3586 no . 14_554
H12 Cl3T 3.3696 no . 11_664
H12 O3W 3.3268 no . .
H12 O3W 3.2427 no . 11_664
H14A H3SA 2.9661 no . .
H14A Cl3 2.9325 no . 16_565
H14A Cl3S 3.1418 no . .
H14A Cl3T 2.9540 no . .
H14A C3S 3.1979 no . .
H14B Cl3 3.1502 no . 16_565
H14B C28 3.2714 no . .
H14B H28A 2.8115 no . .
H14B H28B 2.8100 no . .
H14B Cl3S 3.0080 no . .
Pd2 H2 2.8016 no . 16_565
Cl3 H3SA 2.8751 no . 16_565
Cl3 H1N 2.9230 no . 16_565
Cl3 H2 3.2481 no . 16_565
Cl3 H14A 2.9325 no . 16_565
Cl3 H14B 3.1502 no . 16_565
Cl3 H25 3.5938 no . 18_565
Cl3 H28A 2.7947 no . 16_565
Cl4 H3SA 2.7670 no . 16_565
N3 H2 3.3607 no . 16_565
C16 H1SB 2.9307 no . 16_565
C16 H2SB 3.4655 no . 16_565
C17 H1SB 2.4783 no . 16_565
C18 H1SB 3.2588 no . 16_565
C20 H3 3.5415 no . 16_565
C28 H14B 3.2714 no . .
H3N Cl1 2.3402 no . .
H3N C1 3.5361 no . 16_565
H3N C2 3.0811 no . 16_565
H3N H1N 3.0290 no . 16_565
H3N H2 2.9132 no . 16_565
H4N H2 3.5501 no . 16_565
H4N H3 3.4622 no . 16_565
H4N O1W 2.0629 no . .
H16 Cl1 2.8455 no . .
H16 H11 3.4205 no . 6_566
H16 Cl2S 3.2607 no . 16_565
H16 C1S 3.4503 no . 16_565
H16 H1SA 3.3588 no . 16_565
H16 H1SB 3.0055 no . 16_565
H16 H2SB 3.1704 no . 16_565
H17 Cl1T 3.2191 no . 10_665
H17 Cl1S 3.2013 no . 16_565
H17 Cl2S 2.8966 no . 16_565
H17 Cl2T 3.2342 no . 10_665
H17 Cl2T 3.3662 no . 16_565
H17 C1S 3.0816 no . 16_565
H17 C2S 3.4466 no . 16_565
H17 H1SB 2.3164 no . 16_565
H17 H2SB 3.5146 no . 16_565
H18 Cl1T 2.7496 no . 10_665
H18 H3SB 3.0908 no . 2_555
H18 Cl2T 3.0780 no . 10_665
H18 Cl3S 3.0104 no . 2_555
H18 C3S 3.5525 no . 2_555
H18 H1SB 3.5163 no . 16_565
H19 H3SB 3.3799 no . 2_555
H19 O1W 2.9522 no . .
H21A O4W 3.5092 no . .
H21B O4W 2.9860 no . .
H23 O1W 3.2313 no . .
H25 Cl3 3.5938 no . 23_655
H25 H25 3.4431 no . 22_655
H28A Cl1 3.3194 no . .
H28A H14B 2.8115 no . .
H28A Cl3 2.7947 no . 16_565
H28B Cl1 3.2131 no . .
H28B H14B 2.8100 no . .
H28B Cl3S 3.4912 no . .
Cl1S H9 3.4124 no . 15_544
Cl1S H17 3.2013 no . 16_565
Cl2S H9 3.2301 no . 15_544
Cl2S H11 3.3586 no . 15_544
Cl2S H16 3.2607 no . 16_565
Cl2S H17 2.8966 no . 16_565
Cl2T H4 3.2612 no . .
Cl2T H17 3.2342 no . 10_664
Cl2T H17 3.3662 no . 16_565
Cl2T H18 3.0780 no . 10_664
C1S H4 3.4851 no . .
C1S H16 3.4503 no . 16_565
C1S H17 3.0816 no . 16_565
C2S H17 3.4466 no . 16_565
Cl3S H14A 3.1418 no . .
Cl3S H14B 3.0080 no . .
Cl3S H18 3.0104 no . 3_555
Cl3S H28B 3.4912 no . .
Cl3T H4 2.9948 no . 6_566
Cl3T H12 3.3696 no . 6_566
Cl3T H14A 2.9540 no . .
C3S H14A 3.1979 no . .
C3S H18 3.5525 no . 3_555
O1W H3 3.2995 no . 16_565
O1W H4N 2.0629 no . .
O1W H19 2.9522 no . .
O1W H23 3.2313 no . .
O3W H10 2.9274 no . .
O3W H12 3.3268 no . .
O3W H12 3.2427 no . 6_566
O4W H21A 3.5092 no . .
O4W H21A 3.5092 no . 2_555
O4W H21A 3.5092 no . 3_555
O4W H21B 2.9860 no . .
O4W H21B 2.9860 no . 2_555
O4W H21B 2.9860 no . 3_555
O2W H7A 3.1762 no . .
O2W H7A 3.1762 no . 6_566
O2W H7A 3.1762 no . 11_664
H1SA Cl1 2.9866 no . 16_565
H1SA Cl2 3.0341 no . 16_565
H1SA C4 3.1591 no . .
H1SA C5 3.0822 no . .
H1SA H4 3.2301 no . .
H1SA H5 3.1634 no . .
H1SA H16 3.3588 no . 16_565
H1SB C4 3.5419 no . .
H1SB H4 3.3023 no . .
H1SB C16 2.9307 no . 16_565
H1SB C17 2.4783 no . 16_565
H1SB C18 3.2588 no . 16_565
H1SB H16 3.0055 no . 16_565
H1SB H17 2.3164 no . 16_565
H1SB H18 3.5163 no . 16_565
H2SA Cl2 2.8371 no . 16_565
H2SB Cl1 2.8716 no . 16_565
H2SB Cl2 3.0494 no . 16_565
H2SB C4 3.3640 no . .
H2SB C5 3.2982 no . .
H2SB H4 3.4503 no . .
H2SB H5 3.4029 no . .
H2SB C16 3.4655 no . 16_565
H2SB H16 3.1704 no . 16_565
H2SB H17 3.5146 no . 16_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 . . 16_565 3.174(11) 0.930 2.397 140.9 no
N3 H3N Cl1 . . . 3.163(15) 0.930 2.340 147.3 no
N4 H4N O1W . . . 2.98(4) 0.930 2.063 166.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_M-MMF-2-seed-aftergrowth
_database_code_depnum_ccdc_archive 'CCDC 989068'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.34 H103.54 Cl20.68 N12 O5.43 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.34(C H2 Cl2), 5.43(H2 O)'
_chemical_formula_weight         2791.93
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.3469(8)
_cell_length_b                   31.3469(8)
_cell_length_c                   31.3469(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30802.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    91030
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.64
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11108.64
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_T_max  0.805

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            142347
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located.
;
_reflns_number_total             11787
_reflns_number_gt                10190
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2120
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11787
_refine_ls_number_parameters     395
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1537P)²+3.6834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5574 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.46(8)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1T Cl 0.6783(10) 0.8051(8) 0.5522(9) 0.200(13) Uiso 0.45(3) 24 d . . .
Pd1 Pd 0.48406(3) 0.53307(3) 0.71126(3) 0.0576(2) Uani 1.0 24 d . . .
Cl1 Cl 0.43764(11) 0.57339(10) 0.75152(10) 0.0735(8) Uani 1.0 24 d . . .
Cl2 Cl 0.54421(10) 0.56132(9) 0.74341(10) 0.0685(7) Uani 1.0 24 d . . .
N1 N 0.4349(4) 0.5057(3) 0.6777(4) 0.068(3) Uani 1.0 24 d . . .
N2 N 0.5211(3) 0.4938(3) 0.6745(4) 0.057(2) Uani 1.0 24 d . . .
C1 C 0.4516(4) 0.4684(5) 0.6538(4) 0.066(3) Uani 1.0 24 d . . .
C2 C 0.4243(5) 0.4395(5) 0.6331(4) 0.070(3) Uani 1.0 24 d . . .
C3 C 0.4406(6) 0.4029(8) 0.6166(5) 0.101(7) Uani 1.0 24 d . . .
C4 C 0.4814(9) 0.3975(6) 0.6215(5) 0.105(7) Uani 1.0 24 d . . .
C5 C 0.5081(6) 0.4244(5) 0.6400(5) 0.081(4) Uani 1.0 24 d . . .
C6 C 0.4940(4) 0.4624(4) 0.6562(4) 0.062(3) Uani 1.0 24 d . . .
C7 C 0.5452(4) 0.5212(4) 0.6432(4) 0.058(3) Uani 1.0 24 d . . .
C8 C 0.5731(3) 0.4944(4) 0.6140(4) 0.061(3) Uani 1.0 24 d . . .
C9 C 0.6160(4) 0.4838(5) 0.6298(4) 0.064(3) Uani 1.0 24 d . . .
C10 C 0.5580(4) 0.4778(4) 0.5740(3) 0.052(2) Uani 1.0 24 d . . .
C11 C 0.6386(4) 0.4553(4) 0.6018(4) 0.058(3) Uani 1.0 24 d . . .
C12 C 0.5816(4) 0.4519(5) 0.5503(4) 0.064(3) Uani 1.0 24 d . . .
C13 C 0.6225(4) 0.4394(4) 0.5648(4) 0.057(3) Uani 1.0 24 d . . .
C14 C 0.4089(4) 0.5409(6) 0.6504(5) 0.085(5) Uani 1.0 24 d . . .
H1N H 0.4159 0.4950 0.6978 0.0821 Uiso 1.0 24 calc R . .
H2 H 0.3947 0.4455 0.6306 0.0834 Uiso 1.0 24 calc R . .
H2N H 0.5407 0.4802 0.6921 0.0682 Uiso 1.0 24 calc R . .
H3 H 0.4232 0.3826 0.6024 0.1217 Uiso 1.0 24 calc R . .
H4 H 0.4932 0.3717 0.6108 0.1258 Uiso 1.0 24 calc R . .
H5 H 0.5375 0.4172 0.6421 0.0977 Uiso 1.0 24 calc R . .
H7A H 0.5633 0.5416 0.6591 0.0696 Uiso 1.0 24 calc R . .
H7B H 0.5247 0.5377 0.6259 0.0696 Uiso 1.0 24 calc R . .
H9 H 0.6276 0.4946 0.6556 0.0768 Uiso 1.0 24 calc R . .
H10 H 0.5304 0.4855 0.5643 0.0627 Uiso 1.0 24 calc R . .
H11 H 0.6666 0.4470 0.6097 0.0701 Uiso 1.0 24 calc R . .
H12 H 0.5712 0.4418 0.5238 0.0768 Uiso 1.0 24 calc R . .
H14A H 0.3871 0.5266 0.6326 0.1016 Uiso 1.0 24 calc R . .
H14B H 0.3943 0.5609 0.6699 0.1016 Uiso 1.0 24 calc R . .
Pd2 Pd 0.31469(4) 0.42373(3) 0.66304(4) 0.0789(4) Uani 1.0 24 d . . .
Cl3 Cl 0.32387(12) 0.49155(10) 0.69092(15) 0.0911(12) Uani 1.0 24 d . . .
Cl4 Cl 0.2768(3) 0.44825(16) 0.60612(19) 0.129(3) Uani 1.0 24 d . . .
N3 N 0.3478(4) 0.3968(4) 0.7116(5) 0.079(3) Uani 1.0 24 d . . .
N4 N 0.3096(5) 0.3665(4) 0.6413(6) 0.094(4) Uani 1.0 24 d . . .
C15 C 0.3603(5) 0.3535(5) 0.7001(7) 0.096(6) Uani 1.0 24 d . . .
C16 C 0.3876(6) 0.3328(6) 0.7209(10) 0.119(8) Uani 1.0 24 d . . .
C17 C 0.4052(6) 0.2889(6) 0.7076(10) 0.119(8) Uani 1.0 24 d . . .
C18 C 0.3885(5) 0.2753(5) 0.6699(8) 0.097(6) Uani 1.0 24 d . . .
C19 C 0.3571(6) 0.2983(4) 0.6442(9) 0.109(8) Uani 1.0 24 d . . .
C20 C 0.3427(4) 0.3378(4) 0.6641(6) 0.076(4) Uani 1.0 24 d . . .
C21 C 0.2647(5) 0.3470(4) 0.6517(6) 0.084(5) Uani 1.0 24 d . . .
C22 C 0.2600(4) 0.3006(4) 0.6389(4) 0.066(3) Uani 1.0 24 d . . .
C23 C 0.2502(5) 0.2886(5) 0.5978(5) 0.076(4) Uani 1.0 24 d . . .
C24 C 0.2669(5) 0.2679(4) 0.6679(5) 0.074(4) Uani 1.0 24 d . . .
C25 C 0.2496(6) 0.2474(5) 0.5822(4) 0.077(4) Uani 1.0 24 d . . .
C26 C 0.2666(4) 0.2251(4) 0.6545(5) 0.068(3) Uani 1.0 24 d . . .
C27 C 0.2851(4) 0.3865(4) 0.7579(5) 0.068(3) Uani 1.0 24 d . . .
C28 C 0.3309(4) 0.4017(4) 0.7565(6) 0.079(4) Uani 1.0 24 d . . .
H3N H 0.3734 0.4118 0.7119 0.0944 Uiso 1.0 24 calc R . .
H4N H 0.3143 0.3662 0.6120 0.1130 Uiso 1.0 24 calc R . .
H16 H 0.3981 0.3451 0.7465 0.1428 Uiso 1.0 24 calc R . .
H17 H 0.4254 0.2732 0.7238 0.1426 Uiso 1.0 24 calc R . .
H18 H 0.3980 0.2485 0.6594 0.1169 Uiso 1.0 24 calc R . .
H19 H 0.3471 0.2885 0.6173 0.1314 Uiso 1.0 24 calc R . .
H21A H 0.2594 0.3495 0.6828 0.1003 Uiso 1.0 24 calc R . .
H21B H 0.2425 0.3639 0.6369 0.1003 Uiso 1.0 24 calc R . .
H23 H 0.2432 0.3107 0.5783 0.0910 Uiso 1.0 24 calc R . .
H24 H 0.2719 0.2745 0.6971 0.0885 Uiso 1.0 24 calc R . .
H25 H 0.2441 0.2410 0.5531 0.0929 Uiso 1.0 24 calc R . .
H26 H 0.2726 0.2031 0.6744 0.0815 Uiso 1.0 24 calc R . .
H28A H 0.3325 0.4320 0.7654 0.0946 Uiso 1.0 24 calc R . .
H28B H 0.3485 0.3846 0.7765 0.0946 Uiso 1.0 24 calc R . .
Cl1S Cl 0.6836(7) 0.7268(6) 0.5043(7) 0.129(7) Uiso 0.45(3) 24 d . . .
Cl2S Cl 0.6909(8) 0.7258(6) 0.4929(8) 0.162(8) Uiso 0.55(3) 24 d . . .
Cl2T Cl 0.6985(6) 0.8142(5) 0.5199(6) 0.157(7) Uiso 0.55(3) 24 d . . .
C1S C 0.6629(12) 0.7797(8) 0.5037(9) 0.084(11) Uiso 0.45(3) 24 d . . .
C2S C 0.6630(9) 0.7700(9) 0.5149(19) 0.120(14) Uiso 0.55(3) 24 d . . .
Cl3S Cl 0.5538(8) 0.3393(9) 0.5436(8) 0.188(10) Uiso 0.446(19) 24 d . . .
Cl3T Cl 0.6179(4) 0.3256(4) 0.6034(4) 0.106(5) Uiso 0.446(19) 24 d . . .
C3S C 0.5926(13) 0.3011(11) 0.5589(12) 0.112(14) Uiso 0.446(19) 24 d . . .
O1W O 0.3338(7) 0.3519(7) 0.5536(8) 0.151(7) Uiso 1.0 24 d . . .
O3W O 0.4676(12) 0.4508(11) 0.5084(12) 0.091(9) Uiso 0.3333 24 d . . .
O2W O 0.6192(11) 0.6192(11) 0.6192(11) 0.205(19) Uiso 1.0 8 d . . .
O4W O 0.1512(8) 0.3488(8) 0.6512(8) 0.083(18) Uiso 0.43(8) 8 d . . .
H1SA H 0.6314 0.7790 0.5014 0.1009 Uiso 0.45(3) 24 calc R . .
H1SB H 0.6744 0.7956 0.4790 0.1009 Uiso 0.45(3) 24 calc R . .
H2SA H 0.6514 0.7622 0.5432 0.1434 Uiso 0.55(3) 24 calc R . .
H2SB H 0.6388 0.7777 0.4961 0.1434 Uiso 0.55(3) 24 calc R . .
H3SA H 0.6132 0.2958 0.5355 0.1349 Uiso 0.446(19) 24 calc R . .
H3SB H 0.5790 0.2738 0.5671 0.1349 Uiso 0.446(19) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1T C1S 1.78(4) yes . .
Pd1 Cl1 2.304(4) yes . .
Pd1 Cl2 2.314(4) yes . .
Pd1 N1 2.055(11) yes . .
Pd1 N2 2.048(9) yes . .
N1 C1 1.484(16) yes . .
N1 C14 1.614(19) yes . .
N2 C6 1.421(15) yes . .
N2 C7 1.505(15) yes . .
C1 C2 1.406(19) yes . .
C1 C6 1.345(18) yes . .
C2 C3 1.36(3) yes . .
C3 C4 1.30(3) yes . .
C4 C5 1.32(3) yes . .
C5 C6 1.369(19) yes . .
C7 C8 1.519(16) yes . .
C8 C9 1.473(16) yes . .
C8 C10 1.437(16) yes . .
C9 C11 1.439(17) yes . .
C10 C12 1.326(16) yes . .
C11 C13 1.359(16) yes . .
C12 C13 1.414(17) yes . .
C13 C14 1.497(18) yes . 3_555
Pd2 Cl3 2.317(4) yes . .
Pd2 Cl4 2.277(7) yes . .
Pd2 N3 2.026(13) yes . .
Pd2 N4 1.926(13) yes . .
N3 C15 1.46(2) yes . .
N3 C28 1.51(3) yes . .
N4 C20 1.55(2) yes . .
N4 C21 1.568(19) yes . .
C15 C16 1.26(3) yes . .
C15 C20 1.35(3) yes . .
C16 C17 1.54(3) yes . .
C17 C18 1.36(4) yes . .
C18 C19 1.46(3) yes . .
C19 C20 1.46(2) yes . .
C21 C22 1.516(17) yes . .
C22 C23 1.377(19) yes . .
C22 C24 1.388(18) yes . .
C23 C25 1.38(2) yes . .
C24 C26 1.406(18) yes . .
C25 C27 1.437(17) yes . 6_456
C26 C27 1.351(19) yes . 6_456
C27 C28 1.516(17) yes . .
Cl1S C1S 1.78(4) yes . .
Cl2S C2S 1.78(4) yes . .
Cl2T C2S 1.79(4) yes . .
Cl3S C3S 1.77(5) yes . .
Cl3T C3S 1.78(4) yes . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .
C3S H3SA 0.990 no . .
C3S H3SB 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.79(12) yes . . .
Cl1 Pd1 N1 92.0(3) yes . . .
Cl1 Pd1 N2 175.1(3) yes . . .
Cl2 Pd1 N1 173.9(3) yes . . .
Cl2 Pd1 N2 90.8(3) yes . . .
N1 Pd1 N2 83.5(4) yes . . .
Pd1 N1 C1 108.8(8) yes . . .
Pd1 N1 C14 111.4(8) yes . . .
C1 N1 C14 116.7(10) yes . . .
Pd1 N2 C6 107.8(7) yes . . .
Pd1 N2 C7 107.9(6) yes . . .
C6 N2 C7 115.6(9) yes . . .
N1 C1 C2 121.8(12) yes . . .
N1 C1 C6 115.6(11) yes . . .
C2 C1 C6 122.4(12) yes . . .
C1 C2 C3 119.5(14) yes . . .
C2 C3 C4 115.8(18) yes . . .
C3 C4 C5 126.2(19) yes . . .
C4 C5 C6 121.0(17) yes . . .
N2 C6 C1 121.0(11) yes . . .
N2 C6 C5 124.1(12) yes . . .
C1 C6 C5 114.9(13) yes . . .
N2 C7 C8 111.5(9) yes . . .
C7 C8 C9 116.5(11) yes . . .
C7 C8 C10 122.5(9) yes . . .
C9 C8 C10 120.8(10) yes . . .
C8 C9 C11 112.6(11) yes . . .
C8 C10 C12 121.8(10) yes . . .
C9 C11 C13 124.5(11) yes . . .
C10 C12 C13 119.7(11) yes . . .
C11 C13 C12 120.6(11) yes . . .
C11 C13 C14 116.4(11) yes . . 3_555
C12 C13 C14 123.0(11) yes . . 3_555
N1 C14 C13 109.3(10) yes . . 2_555
Cl3 Pd2 Cl4 92.90(18) yes . . .
Cl3 Pd2 N3 92.0(4) yes . . .
Cl3 Pd2 N4 177.2(5) yes . . .
Cl4 Pd2 N3 175.1(4) yes . . .
Cl4 Pd2 N4 89.6(5) yes . . .
N3 Pd2 N4 85.5(6) yes . . .
Pd2 N3 C15 109.7(11) yes . . .
Pd2 N3 C28 118.6(8) yes . . .
C15 N3 C28 114.7(13) yes . . .
Pd2 N4 C20 108.8(10) yes . . .
Pd2 N4 C21 111.3(10) yes . . .
C20 N4 C21 106.2(11) yes . . .
N3 C15 C16 122.2(19) yes . . .
N3 C15 C20 116.0(15) yes . . .
C16 C15 C20 121.6(18) yes . . .
C15 C16 C17 124(3) yes . . .
C16 C17 C18 112.2(19) yes . . .
C17 C18 C19 125.7(16) yes . . .
C18 C19 C20 113(2) yes . . .
N4 C20 C15 116.6(12) yes . . .
N4 C20 C19 120.2(16) yes . . .
C15 C20 C19 122.8(15) yes . . .
N4 C21 C22 113.8(11) yes . . .
C21 C22 C23 122.2(12) yes . . .
C21 C22 C24 121.3(13) yes . . .
C23 C22 C24 116.5(12) yes . . .
C22 C23 C25 126.2(13) yes . . .
C22 C24 C26 120.5(13) yes . . .
C23 C25 C27 114.7(11) yes . . 6_456
C24 C26 C27 120.7(12) yes . . 6_456
C25 C27 C26 121.3(11) yes 11_565 . 11_565
C25 C27 C28 116.9(11) yes 11_565 . .
C26 C27 C28 121.9(11) yes 11_565 . .
N3 C28 C27 109.0(12) yes . . .
Cl1T C1S Cl1S 108(2) yes . . .
Cl2S C2S Cl2T 109.4(19) yes . . .
Cl3S C3S Cl3T 103(2) yes . . .
Pd1 N1 H1N 106.477 no . . .
C1 N1 H1N 106.494 no . . .
C14 N1 H1N 106.487 no . . .
Pd1 N2 H2N 108.453 no . . .
C6 N2 H2N 108.448 no . . .
C7 N2 H2N 108.450 no . . .
C1 C2 H2 120.258 no . . .
C3 C2 H2 120.248 no . . .
C2 C3 H3 122.096 no . . .
C4 C3 H3 122.078 no . . .
C3 C4 H4 116.894 no . . .
C5 C4 H4 116.890 no . . .
C4 C5 H5 119.500 no . . .
C6 C5 H5 119.520 no . . .
N2 C7 H7A 109.324 no . . .
N2 C7 H7B 109.322 no . . .
C8 C7 H7A 109.314 no . . .
C8 C7 H7B 109.342 no . . .
H7A C7 H7B 107.957 no . . .
C8 C9 H9 123.718 no . . .
C11 C9 H9 123.714 no . . .
C8 C10 H10 119.113 no . . .
C12 C10 H10 119.079 no . . .
C9 C11 H11 117.755 no . . .
C13 C11 H11 117.752 no . . .
C10 C12 H12 120.171 no . . .
C13 C12 H12 120.143 no . . .
N1 C14 H14A 109.805 no . . .
N1 C14 H14B 109.818 no . . .
C13 C14 H14A 109.800 no 2_555 . .
C13 C14 H14B 109.812 no 2_555 . .
H14A C14 H14B 108.249 no . . .
Pd2 N3 H3N 103.955 no . . .
C15 N3 H3N 103.948 no . . .
C28 N3 H3N 103.959 no . . .
Pd2 N4 H4N 110.152 no . . .
C20 N4 H4N 110.137 no . . .
C21 N4 H4N 110.152 no . . .
C15 C16 H16 117.846 no . . .
C17 C16 H16 117.852 no . . .
C16 C17 H17 123.872 no . . .
C18 C17 H17 123.911 no . . .
C17 C18 H18 117.149 no . . .
C19 C18 H18 117.162 no . . .
C18 C19 H19 123.495 no . . .
C20 C19 H19 123.506 no . . .
N4 C21 H21A 108.807 no . . .
N4 C21 H21B 108.779 no . . .
C22 C21 H21A 108.787 no . . .
C22 C21 H21B 108.779 no . . .
H21A C21 H21B 107.671 no . . .
C22 C23 H23 116.890 no . . .
C25 C23 H23 116.905 no . . .
C22 C24 H24 119.749 no . . .
C26 C24 H24 119.779 no . . .
C23 C25 H25 122.652 no . . .
C27 C25 H25 122.659 no 6_456 . .
C24 C26 H26 119.632 no . . .
C27 C26 H26 119.636 no 6_456 . .
N3 C28 H28A 109.866 no . . .
N3 C28 H28B 109.887 no . . .
C27 C28 H28A 109.865 no . . .
C27 C28 H28B 109.876 no . . .
H28A C28 H28B 108.304 no . . .
Cl1T C1S H1SA 110.111 no . . .
Cl1T C1S H1SB 110.099 no . . .
Cl1S C1S H1SA 110.106 no . . .
Cl1S C1S H1SB 110.104 no . . .
H1SA C1S H1SB 108.446 no . . .
Cl2S C2S H2SA 109.792 no . . .
Cl2S C2S H2SB 109.811 no . . .
Cl2T C2S H2SA 109.795 no . . .
Cl2T C2S H2SB 109.802 no . . .
H2SA C2S H2SB 108.250 no . . .
Cl3S C3S H3SA 111.138 no . . .
Cl3S C3S H3SB 111.130 no . . .
Cl3T C3S H3SA 111.145 no . . .
Cl3T C3S H3SB 111.138 no . . .
H3SA C3S H3SB 109.070 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -166.6(6) no . . . .
Cl1 Pd1 N1 C14 63.5(6) no . . . .
Cl2 Pd1 N2 C6 166.0(5) no . . . .
Cl2 Pd1 N2 C7 -68.6(5) no . . . .
N1 Pd1 N2 C6 -15.9(6) no . . . .
N1 Pd1 N2 C7 109.6(6) no . . . .
N2 Pd1 N1 C1 11.6(6) no . . . .
N2 Pd1 N1 C14 -118.3(6) no . . . .
Pd1 N1 C1 C2 170.3(8) no . . . .
Pd1 N1 C1 C6 -4.9(12) no . . . .
Pd1 N1 C14 C13 54.6(12) no . . . 2_555
C1 N1 C14 C13 -71.1(13) no . . . 2_555
C14 N1 C1 C2 -62.8(14) no . . . .
C14 N1 C1 C6 122.1(11) no . . . .
Pd1 N2 C6 C1 19.0(12) no . . . .
Pd1 N2 C6 C5 -160.7(8) no . . . .
Pd1 N2 C7 C8 -179.0(6) no . . . .
C6 N2 C7 C8 -58.3(11) no . . . .
C7 N2 C6 C1 -101.8(11) no . . . .
C7 N2 C6 C5 78.5(12) no . . . .
N1 C1 C2 C3 -171.2(10) no . . . .
N1 C1 C6 N2 -9.8(16) no . . . .
N1 C1 C6 C5 169.9(9) no . . . .
C2 C1 C6 N2 175.1(10) no . . . .
C2 C1 C6 C5 -5.2(17) no . . . .
C6 C1 C2 C3 3.5(18) no . . . .
C1 C2 C3 C4 0(3) no . . . .
C2 C3 C4 C5 -2(3) no . . . .
C3 C4 C5 C6 -0(3) no . . . .
C4 C5 C6 N2 -176.7(13) no . . . .
C4 C5 C6 C1 4(2) no . . . .
N2 C7 C8 C9 -86.4(11) no . . . .
N2 C7 C8 C10 89.9(12) no . . . .
C7 C8 C9 C11 174.7(9) no . . . .
C7 C8 C10 C12 -174.9(9) no . . . .
C9 C8 C10 C12 1.2(16) no . . . .
C10 C8 C9 C11 -1.6(16) no . . . .
C8 C9 C11 C13 -0.3(16) no . . . .
C8 C10 C12 C13 1.2(18) no . . . .
C9 C11 C13 C12 2.6(17) no . . . .
C9 C11 C13 C14 -177.9(10) no . . . 3_555
C10 C12 C13 C11 -3.1(17) no . . . .
C10 C12 C13 C14 177.5(10) no . . . 3_555
C11 C13 C14 N1 -93.7(13) no . . 3_555 3_555
C12 C13 C14 N1 85.8(14) no . . 3_555 3_555
Cl3 Pd2 N3 C15 -163.8(6) no . . . .
Cl3 Pd2 N3 C28 61.7(7) no . . . .
Cl4 Pd2 N4 C20 163.9(8) no . . . .
Cl4 Pd2 N4 C21 -79.4(9) no . . . .
N3 Pd2 N4 C20 -16.1(9) no . . . .
N3 Pd2 N4 C21 100.5(10) no . . . .
N4 Pd2 N3 C15 15.0(7) no . . . .
N4 Pd2 N3 C28 -119.6(8) no . . . .
Pd2 N3 C15 C16 166.3(12) no . . . .
Pd2 N3 C15 C20 -9.7(16) no . . . .
Pd2 N3 C28 C27 53.7(12) no . . . .
C15 N3 C28 C27 -78.7(13) no . . . .
C28 N3 C15 C16 -57.2(18) no . . . .
C28 N3 C15 C20 126.8(14) no . . . .
Pd2 N4 C20 C15 15.8(15) no . . . .
Pd2 N4 C20 C19 -157.2(9) no . . . .
Pd2 N4 C21 C22 -174.9(9) no . . . .
C20 N4 C21 C22 -56.6(17) no . . . .
C21 N4 C20 C15 -104.2(13) no . . . .
C21 N4 C20 C19 82.8(15) no . . . .
N3 C15 C16 C17 -173.6(15) no . . . .
N3 C15 C20 N4 -4(2) no . . . .
N3 C15 C20 C19 169.2(12) no . . . .
C16 C15 C20 N4 -179.7(17) no . . . .
C16 C15 C20 C19 -7(3) no . . . .
C20 C15 C16 C17 2(4) no . . . .
C15 C16 C17 C18 1(3) no . . . .
C16 C17 C18 C19 -1(3) no . . . .
C17 C18 C19 C20 -3(3) no . . . .
C18 C19 C20 N4 179.6(12) no . . . .
C18 C19 C20 C15 7(3) no . . . .
N4 C21 C22 C23 -82.3(16) no . . . .
N4 C21 C22 C24 95.5(16) no . . . .
C21 C22 C23 C25 173.0(11) no . . . .
C21 C22 C24 C26 -173.7(11) no . . . .
C23 C22 C24 C26 4.2(19) no . . . .
C24 C22 C23 C25 -5(2) no . . . .
C22 C23 C25 C27 4(3) no . . . 6_456
C22 C24 C26 C27 -3(2) no . . . 6_456
C23 C25 C27 C26 -2(3) no . . 6_456 .
C23 C25 C27 C28 178.6(12) no . . 6_456 6_456
C24 C26 C27 C25 1(2) no . . 6_456 .
C24 C26 C27 C28 -178.9(12) no . . 6_456 6_456
C25 C27 C28 N3 -90.0(14) no 11_565 . . .
C26 C27 C28 N3 90.3(16) no 11_565 . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.263(12) no . 2_555
Pd1 C13 3.270(11) no . 2_555
Cl1 C14 3.449(16) no . .
Cl2 C7 3.383(12) no . .
N1 C11 3.315(15) no . 2_555
N1 C12 3.363(17) no . 2_555
N2 C9 3.303(15) no . .
N2 C10 3.392(14) no . .
C1 C4 2.62(3) no . .
C1 C7 3.385(17) no . .
C1 C12 3.423(18) no . 2_555
C1 C13 3.200(18) no . 2_555
C2 C5 2.68(3) no . .
C2 C14 3.26(3) no . .
C3 C6 2.80(3) no . .
C5 C7 3.251(19) no . .
C5 C8 3.10(2) no . .
C5 C10 3.087(19) no . .
C6 C8 2.983(16) no . .
C6 C10 3.300(15) no . .
C8 C13 2.784(16) no . .
C9 C12 2.894(17) no . .
C10 C11 2.763(16) no . .
Pd2 C25 3.344(16) no . 11_565
Pd2 C27 3.326(15) no . .
Cl3 C28 3.495(16) no . .
Cl4 C21 3.502(15) no . .
N3 C21 3.572(19) no . .
N3 C25 3.279(18) no . 11_565
N3 C26 3.283(18) no . 11_565
N4 C23 3.36(2) no . .
N4 C24 3.469(18) no . .
C15 C18 2.77(3) no . .
C15 C21 3.36(3) no . .
C15 C26 3.40(3) no . 11_565
C15 C27 3.15(3) no . .
C16 C19 2.80(4) no . .
C16 C28 3.01(3) no . .
C17 C20 2.83(3) no . .
C19 C21 3.28(2) no . .
C19 C22 3.05(3) no . .
C19 C24 3.07(3) no . .
C20 C22 2.949(18) no . .
C20 C24 3.232(19) no . .
C20 C28 3.54(3) no . .
C22 C27 2.801(15) no . 6_456
C23 C26 2.72(2) no . .
C24 C25 2.815(19) no . .
Cl1T Cl3T 3.53(3) no . 23_665
Pd1 Pd1 3.1933(14) no . 16_566
Cl1 N1 3.329(11) no . 16_566
Cl1 C1 3.272(12) no . 16_566
Cl1 C6 3.571(12) no . 16_566
Cl1 N3 3.184(12) no . 16_566
Cl1 C16 3.44(2) no . 16_566
Cl1 C28 3.444(13) no . 16_566
Cl1 C1S 3.60(4) no . 3_555
Cl2 N2 3.183(10) no . 16_566
Cl2 C6 3.597(12) no . 16_566
Cl2 C2S 3.42(3) no . 3_555
N1 Cl1 3.329(11) no . 16_566
N1 Cl3 3.532(11) no . .
N2 Cl2 3.183(10) no . 16_566
C1 Cl1 3.272(12) no . 16_566
C2 Pd2 3.596(14) no . .
C6 Cl1 3.571(12) no . 16_566
C6 Cl2 3.597(12) no . 16_566
C14 Cl3 3.334(15) no . .
C14 Cl3T 3.422(19) no . 2_555
Pd2 C2 3.596(14) no . .
Cl3 N1 3.532(11) no . .
Cl3 C14 3.334(15) no . .
Cl4 C3S 3.58(4) no . 2_555
N3 Cl1 3.184(12) no . 16_566
N4 O1W 2.89(3) no . .
C16 Cl1 3.44(2) no . 16_566
C17 Cl2S 3.51(4) no . 18_566
C17 C1S 3.46(4) no . 18_566
C19 O1W 3.38(4) no . .
C20 O1W 3.50(3) no . .
C21 O4W 3.56(3) no . .
C23 O1W 3.57(3) no . .
C28 Cl1 3.444(13) no . 16_566
Cl2S C17 3.51(4) no . 23_665
Cl2T Cl2T 3.46(3) no . 24_656
C1S Cl1 3.60(4) no . 2_555
C1S C17 3.46(4) no . 23_665
C2S Cl2 3.42(3) no . 2_555
Cl3T Cl1T 3.53(3) no . 18_566
Cl3T C14 3.422(19) no . 3_555
C3S Cl4 3.58(4) no . 3_555
O1W N4 2.89(3) no . .
O1W C19 3.38(4) no . .
O1W C20 3.50(3) no . .
O1W C23 3.57(3) no . .
O3W O3W 2.28(5) no . 2_555
O3W O3W 2.28(5) no . 3_555
O4W C21 3.56(3) no . .
O4W C21 3.56(3) no . 6_456
O4W C21 3.56(3) no . 11_565
Pd1 H7A 2.9860 no . .
Pd1 H7B 2.9673 no . .
Pd1 H11 3.0132 no . 2_555
Pd1 H14B 3.2182 no . .
Cl1 H1N 3.0551 no . .
Cl1 H11 2.9095 no . 2_555
Cl1 H14B 2.9223 no . .
Cl2 H2N 3.0119 no . .
Cl2 H7A 2.7795 no . .
N1 H2 2.7065 no . .
N1 H2N 3.4434 no . .
N1 H7B 3.4019 no . .
N1 H11 3.3003 no . 2_555
N1 H12 3.3944 no . 2_555
N2 H1N 3.3794 no . .
N2 H5 2.6572 no . .
N2 H9 3.3894 no . .
N2 H10 3.4763 no . .
C1 H2N 3.0627 no . .
C1 H3 3.2609 no . .
C1 H4 3.5659 no . .
C1 H5 3.1561 no . .
C1 H7B 3.2771 no . .
C1 H12 3.1342 no . 2_555
C1 H14A 2.8033 no . .
C1 H14B 3.4476 no . .
C2 H1N 2.6867 no . .
C2 H4 3.1102 no . .
C2 H12 3.3236 no . 2_555
C2 H14A 2.9696 no . .
C3 H5 3.1725 no . .
C4 H2 3.1215 no . .
C5 H2N 2.6029 no . .
C5 H3 3.1914 no . .
C5 H10 3.1298 no . .
C6 H1N 2.9584 no . .
C6 H2 3.2583 no . .
C6 H4 3.1791 no . .
C6 H7A 3.3009 no . .
C6 H7B 2.7209 no . .
C6 H10 3.1818 no . .
C7 H5 3.2680 no . .
C7 H9 2.7406 no . .
C7 H10 2.7552 no . .
C8 H2N 2.6876 no . .
C8 H5 2.8066 no . .
C8 H7B 3.0587 no . 3_555
C8 H11 3.2906 no . .
C8 H12 3.2755 no . .
C9 H2N 3.0658 no . .
C9 H5 3.2516 no . .
C9 H7A 2.6187 no . .
C9 H7B 3.3273 no . .
C9 H7B 3.1728 no . 3_555
C9 H10 3.3810 no . .
C10 H5 2.9272 no . .
C10 H7A 3.3388 no . .
C10 H7B 2.6959 no . .
C10 H7B 2.8253 no . 3_555
C10 H9 3.4036 no . .
C10 H10 3.2327 no . 3_555
C11 H7B 2.9867 no . 3_555
C11 H12 3.2608 no . .
C11 H14A 3.1880 no . 3_555
C11 H14B 2.5031 no . 3_555
C12 H5 3.3714 no . .
C12 H7B 2.6994 no . 3_555
C12 H10 3.2363 no . 3_555
C12 H11 3.2540 no . .
C12 H14A 2.6898 no . 3_555
C12 H14B 3.3213 no . 3_555
C13 H1N 3.3026 no . 3_555
C13 H7B 2.8061 no . 3_555
C13 H9 3.3366 no . .
C13 H10 3.2294 no . .
C14 H2 3.0854 no . .
C14 H11 2.5177 no . 2_555
C14 H12 2.7420 no . 2_555
H1N H2 2.6993 no . .
H1N H14A 2.4437 no . .
H1N H14B 2.3426 no . .
H2 H3 2.3398 no . .
H2 H12 3.4165 no . 2_555
H2 H14A 2.5544 no . .
H2N H5 2.5233 no . .
H2N H7A 2.2989 no . .
H2N H7B 2.7961 no . .
H2N H9 2.9875 no . .
H3 H4 2.2371 no . .
H4 H5 2.2175 no . .
H5 H10 3.2527 no . .
H7A H9 2.4980 no . .
H7B H10 2.5373 no . .
H7B H10 3.3409 no . 2_555
H7B H11 3.5567 no . 2_555
H7B H12 3.1448 no . 2_555
H9 H11 2.4088 no . .
H10 H10 3.0331 no . 2_555
H10 H10 3.0331 no . 3_555
H10 H12 2.2651 no . .
H10 H12 3.0327 no . 2_555
H11 H14A 3.3836 no . 3_555
H11 H14B 2.2539 no . 3_555
H12 H14A 2.5807 no . 3_555
Pd2 H21A 2.9651 no . .
Pd2 H21B 3.0499 no . .
Pd2 H25 3.1680 no . 11_565
Pd2 H28A 3.2660 no . .
Cl3 H3N 3.0161 no . .
Cl3 H25 2.9791 no . 11_565
Cl3 H28A 3.0010 no . .
Cl4 H4N 2.8335 no . .
Cl4 H21B 3.0110 no . .
N3 H4N 3.4317 no . .
N3 H16 2.5141 no . .
N3 H21A 3.2696 no . .
N3 H25 3.3545 no . 11_565
N3 H26 3.3442 no . 11_565
N4 H3N 3.3059 no . .
N4 H19 2.8151 no . .
N4 H23 3.3583 no . .
N4 H24 3.5729 no . .
C15 H4N 3.1395 no . .
C15 H17 3.3238 no . .
C15 H19 3.3233 no . .
C15 H21A 3.2090 no . .
C15 H26 3.1418 no . 11_565
C15 H28A 3.3175 no . .
C15 H28B 2.6133 no . .
C16 H3N 2.5316 no . .
C16 H18 3.2853 no . .
C16 H26 3.2798 no . 11_565
C16 H28B 2.6800 no . .
C17 H19 3.3636 no . .
C18 H16 3.2614 no . .
C19 H4N 2.7117 no . .
C19 H17 3.3792 no . .
C19 H24 3.2296 no . .
C20 H3N 2.9263 no . .
C20 H16 3.1219 no . .
C20 H18 3.2940 no . .
C20 H21A 2.6993 no . .
C20 H21B 3.3549 no . .
C20 H24 3.1500 no . .
C21 H19 3.3473 no . .
C21 H23 2.6537 no . .
C21 H24 2.6906 no . .
C22 H4N 2.7982 no . .
C22 H19 2.8378 no . .
C22 H21A 3.0891 no . 6_456
C22 H25 3.3120 no . .
C22 H26 3.2772 no . .
C23 H4N 3.1867 no . .
C23 H19 3.0987 no . .
C23 H21A 3.2912 no . .
C23 H21A 3.0765 no . 6_456
C23 H21B 2.6720 no . .
C23 H24 3.2159 no . .
C24 H19 3.0416 no . .
C24 H21A 2.6115 no . .
C24 H21A 2.8275 no . 6_456
C24 H21B 3.2547 no . .
C24 H23 3.2001 no . .
C24 H24 3.1011 no . 6_456
C25 H19 3.4959 no . .
C25 H21A 3.0024 no . 6_456
C25 H26 3.2869 no . .
C25 H28A 2.5905 no . 6_456
C25 H28B 3.2899 no . 6_456
C26 H19 3.4177 no . .
C26 H21A 2.6750 no . 6_456
C26 H24 3.1179 no . 6_456
C26 H25 3.2932 no . .
C26 H28A 3.2558 no . 6_456
C26 H28B 2.6299 no . 6_456
C27 H3N 3.2208 no . .
C27 H21A 2.7440 no . .
C27 H23 3.2308 no . 11_565
C27 H24 3.2461 no . 11_565
C28 H16 2.7720 no . .
C28 H25 2.6923 no . 11_565
C28 H26 2.6608 no . 11_565
H3N H16 2.4802 no . .
H3N H28A 2.2027 no . .
H3N H28B 2.3303 no . .
H4N H19 2.6496 no . .
H4N H21A 2.8543 no . .
H4N H21B 2.3806 no . .
H4N H23 3.0168 no . .
H16 H17 2.5124 no . .
H16 H26 3.3316 no . 11_565
H16 H28A 3.4650 no . .
H16 H28B 2.2003 no . .
H17 H18 2.3242 no . .
H18 H19 2.4199 no . .
H19 H23 3.5474 no . .
H19 H24 3.4643 no . .
H21A H23 3.5300 no . .
H21A H24 2.4266 no . .
H21A H24 3.3276 no . 11_565
H21A H26 3.1415 no . 11_565
H21B H23 2.4804 no . .
H21B H24 3.5031 no . .
H23 H25 2.3234 no . .
H24 H24 2.9010 no . 6_456
H24 H24 2.9010 no . 11_565
H24 H26 2.3482 no . .
H24 H26 2.9638 no . 11_565
H25 H28A 2.4434 no . 6_456
H25 H28B 3.5654 no . 6_456
H26 H28A 3.5235 no . 6_456
H26 H28B 2.4600 no . 6_456
Cl1T H4 3.5810 no . 23_665
Cl1T H5 3.4531 no . 23_665
Cl1T H17 3.1878 no . 5_566
Cl1T H18 2.9190 no . 5_566
Pd1 H2N 3.5359 no . 16_566
Cl1 H1N 2.7542 no . 16_566
Cl1 H3N 2.3621 no . 16_566
Cl1 H16 2.8415 no . 16_566
Cl1 H28A 3.3432 no . 16_566
Cl1 H28B 3.2118 no . 16_566
Cl1 H1SA 2.8356 no . 3_555
Cl1 H2SB 2.8693 no . 3_555
Cl2 H2N 2.4061 no . 16_566
Cl2 H1SA 2.8063 no . 3_555
Cl2 H2SA 2.8849 no . 3_555
Cl2 H2SB 3.0537 no . 3_555
C1 H3N 3.5313 no . .
C2 H3N 3.0671 no . .
C4 H1SA 3.3058 no . 18_566
C4 H1SB 3.4394 no . 18_566
C4 H2SB 3.3877 no . 18_566
C5 H1SA 3.0897 no . 18_566
C5 H2SB 3.2730 no . 18_566
C6 H1SA 3.5809 no . 18_566
H1N Cl1 2.7542 no . 16_566
H1N H1N 3.2856 no . 16_566
H1N Cl3 2.8938 no . .
H1N H3N 2.9616 no . .
H2 Pd2 2.7901 no . .
H2 Cl3 3.2529 no . .
H2 N3 3.3059 no . .
H2 H3N 2.8384 no . .
H2 H4N 3.5876 no . .
H2N Pd1 3.5359 no . 16_566
H2N Cl2 2.4061 no . 16_566
H3 C20 3.4778 no . .
H3 H4N 3.4659 no . .
H3 O1W 3.3346 no . .
H4 Cl1T 3.5810 no . 18_566
H4 Cl2T 3.3255 no . 18_566
H4 Cl3S 3.0134 no . .
H4 H1SA 3.4643 no . 18_566
H4 H1SB 3.3001 no . 18_566
H4 H2SB 3.5107 no . 18_566
H5 Cl1T 3.4531 no . 18_566
H5 H1SA 3.1181 no . 18_566
H5 H2SB 3.3293 no . 18_566
H7A O2W 3.2473 no . .
H9 Cl1S 3.2457 no . 2_555
H9 Cl2S 3.2727 no . 2_555
H10 O3W 2.8506 no . .
H11 H16 3.4306 no . 20_656
H11 H28B 3.5709 no . 20_656
H11 Cl1S 3.4852 no . 2_555
H11 Cl2S 3.4629 no . 2_555
H12 Cl3S 3.3162 no . .
H12 O3W 3.2951 no . .
H12 O3W 3.1215 no . 3_555
H14A Cl3 2.9108 no . .
H14A Cl3S 2.9372 no . 2_555
H14A Cl3T 3.1183 no . 2_555
H14A C3S 3.1404 no . 2_555
H14A H3SA 2.9389 no . 2_555
H14B Cl3 3.1677 no . .
H14B C28 3.2611 no . 16_566
H14B H28A 2.8142 no . 16_566
H14B H28B 2.7927 no . 16_566
H14B Cl3T 3.0123 no . 2_555
Pd2 H2 2.7901 no . .
Cl3 H1N 2.8938 no . .
Cl3 H2 3.2529 no . .
Cl3 H14A 2.9108 no . .
Cl3 H14B 3.1677 no . .
Cl3 H25 3.4649 no . 19_556
Cl3 H28A 2.7742 no . 16_566
Cl3 H3SA 2.9349 no . 2_555
Cl4 H3SA 2.8095 no . 2_555
N3 H2 3.3059 no . .
C16 H1SB 2.9196 no . 18_566
C16 H2SB 3.5159 no . 18_566
C17 H1SB 2.5853 no . 18_566
C18 H1SB 3.4210 no . 18_566
C20 H3 3.4778 no . .
C28 H14B 3.2611 no . 16_566
H3N Cl1 2.3621 no . 16_566
H3N C1 3.5313 no . .
H3N C2 3.0671 no . .
H3N H1N 2.9616 no . .
H3N H2 2.8384 no . .
H4N H2 3.5876 no . .
H4N H3 3.4659 no . .
H4N O1W 1.9813 no . .
H16 Cl1 2.8415 no . 16_566
H16 H11 3.4306 no . 17_566
H16 Cl1S 3.5468 no . 18_566
H16 Cl2S 3.2934 no . 18_566
H16 C1S 3.4204 no . 18_566
H16 H1SA 3.4152 no . 18_566
H16 H1SB 2.9235 no . 18_566
H16 H2SB 3.2048 no . 18_566
H17 Cl1T 3.1878 no . 8_646
H17 Cl1S 3.2171 no . 18_566
H17 Cl2S 2.8701 no . 18_566
H17 Cl2T 3.1384 no . 8_646
H17 Cl2T 3.3148 no . 18_566
H17 C1S 3.1712 no . 18_566
H17 C2S 3.4513 no . 18_566
H17 H1SB 2.4271 no . 18_566
H17 H2SB 3.5399 no . 18_566
H18 Cl1T 2.9190 no . 8_646
H18 Cl2T 3.1250 no . 8_646
H18 Cl3T 2.9549 no . 22_655
H18 C3S 3.5273 no . 22_655
H18 H3SB 3.0635 no . 22_655
H19 O1W 2.8491 no . .
H19 H3SB 3.4130 no . 22_655
H21A O4W 3.5343 no . .
H21B O4W 2.9372 no . .
H23 O1W 3.2123 no . .
H25 Cl3 3.4649 no . 21_655
H25 H25 3.3482 no . 24_556
H28A Cl1 3.3432 no . 16_566
H28A H14B 2.8142 no . 16_566
H28A Cl3 2.7742 no . 16_566
H28B Cl1 3.2118 no . 16_566
H28B H11 3.5709 no . 17_566
H28B H14B 2.7927 no . 16_566
H28B Cl3T 3.4075 no . 17_566
Cl1S H9 3.2457 no . 3_555
Cl1S H11 3.4852 no . 3_555
Cl1S H16 3.5468 no . 23_665
Cl1S H17 3.2171 no . 23_665
Cl2S H9 3.2727 no . 3_555
Cl2S H11 3.4629 no . 3_555
Cl2S H16 3.2934 no . 23_665
Cl2S H17 2.8701 no . 23_665
Cl2T H4 3.3255 no . 23_665
Cl2T H17 3.1384 no . 5_566
Cl2T H17 3.3148 no . 23_665
Cl2T H18 3.1250 no . 5_566
C1S H16 3.4204 no . 23_665
C1S H17 3.1712 no . 23_665
C2S H17 3.4513 no . 23_665
Cl3S H4 3.0134 no . .
Cl3S H12 3.3162 no . .
Cl3S H14A 2.9372 no . 3_555
Cl3T H14A 3.1183 no . 3_555
Cl3T H14B 3.0123 no . 3_555
Cl3T H18 2.9549 no . 22_655
Cl3T H28B 3.4075 no . 20_656
C3S H14A 3.1404 no . 3_555
C3S H18 3.5273 no . 22_655
O1W H3 3.3346 no . .
O1W H4N 1.9813 no . .
O1W H19 2.8491 no . .
O1W H23 3.2123 no . .
O3W H10 2.8506 no . .
O3W H12 3.2951 no . .
O3W H12 3.1215 no . 2_555
O2W H7A 3.2473 no . .
O2W H7A 3.2473 no . 2_555
O2W H7A 3.2473 no . 3_555
O4W H21A 3.5343 no . .
O4W H21A 3.5343 no . 6_456
O4W H21A 3.5343 no . 11_565
O4W H21B 2.9372 no . .
O4W H21B 2.9372 no . 6_456
O4W H21B 2.9372 no . 11_565
H1SA Cl1 2.8356 no . 2_555
H1SA Cl2 2.8063 no . 2_555
H1SA C4 3.3058 no . 23_665
H1SA C5 3.0897 no . 23_665
H1SA C6 3.5809 no . 23_665
H1SA H4 3.4643 no . 23_665
H1SA H5 3.1181 no . 23_665
H1SA H16 3.4152 no . 23_665
H1SB C4 3.4394 no . 23_665
H1SB H4 3.3001 no . 23_665
H1SB C16 2.9196 no . 23_665
H1SB C17 2.5853 no . 23_665
H1SB C18 3.4210 no . 23_665
H1SB H16 2.9235 no . 23_665
H1SB H17 2.4271 no . 23_665
H2SA Cl2 2.8849 no . 2_555
H2SB Cl1 2.8693 no . 2_555
H2SB Cl2 3.0537 no . 2_555
H2SB C4 3.3877 no . 23_665
H2SB C5 3.2730 no . 23_665
H2SB H4 3.5107 no . 23_665
H2SB H5 3.3293 no . 23_665
H2SB C16 3.5159 no . 23_665
H2SB H16 3.2048 no . 23_665
H2SB H17 3.5399 no . 23_665
H3SA H14A 2.9389 no . 3_555
H3SA Cl3 2.9349 no . 3_555
H3SA Cl4 2.8095 no . 3_555
H3SB H18 3.0635 no . 22_655
H3SB H19 3.4130 no . 22_655

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 . . 16_566 3.183(10) 0.930 2.406 141.0 no
N3 H3N Cl1 . . 16_566 3.184(12) 0.930 2.362 147.2 no
N4 H4N O1W . . . 2.89(3) 0.930 1.981 164.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rac-MMF-2-seed
_database_code_depnum_ccdc_archive 'CCDC 989069'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.49 H103.18 Cl20.98 N12 O5.10 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.49(C H2 Cl2), 5.10(H2 O)'
_chemical_formula_weight         2798.73
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.4043(6)
_cell_length_b                   31.4043(6)
_cell_length_c                   31.4043(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     30971.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    79059
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11132.64
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.832

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            129995
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located. 
;
_reflns_number_total             11841
_reflns_number_gt                9336
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2102
_refine_ls_number_restraints     26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11841
_refine_ls_number_parameters     398
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5598 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.41(8)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.73442(3) 0.53862(3) 0.28310(3) 0.0480(2) Uani 1.0 24 d . . .
Cl1 Cl 0.79430(10) 0.50634(10) 0.31124(10) 0.0581(7) Uani 1.0 24 d . . .
Cl2 Cl 0.68826(11) 0.49841(10) 0.32347(10) 0.0626(8) Uani 1.0 24 d . . .
N1 N 0.7712(3) 0.5749(4) 0.2445(3) 0.046(3) Uani 1.0 24 d . . .
N2 N 0.6857(3) 0.5725(3) 0.2570(3) 0.048(3) Uani 1.0 24 d . . .
C1 C 0.7011(4) 0.5967(4) 0.2194(4) 0.049(3) Uani 1.0 24 d . . .
C2 C 0.6744(5) 0.6167(5) 0.1916(6) 0.067(4) Uani 1.0 24 d . . .
C3 C 0.6914(6) 0.6327(6) 0.1529(7) 0.084(5) Uani 1.0 24 d . . .
C4 C 0.7302(8) 0.6279(5) 0.1470(6) 0.086(6) Uani 1.0 24 d . . .
C5 C 0.7599(6) 0.6108(5) 0.1739(5) 0.064(4) Uani 1.0 24 d . . .
C6 C 0.7437(5) 0.5937(4) 0.2120(4) 0.049(3) Uani 1.0 24 d . . .
C7 C 0.7956(4) 0.6058(4) 0.2710(4) 0.046(3) Uani 1.0 24 d . . .
C8 C 0.8232(4) 0.6358(4) 0.2439(4) 0.049(3) Uani 1.0 24 d . . .
C9 C 0.8650(4) 0.6217(5) 0.2337(5) 0.056(3) Uani 1.0 24 d . . .
C10 C 0.8079(4) 0.6759(4) 0.2280(4) 0.047(3) Uani 1.0 24 d . . .
C11 C 0.8885(4) 0.6479(4) 0.2060(4) 0.049(3) Uani 1.0 24 d . . .
C12 C 0.8317(4) 0.7000(4) 0.2027(5) 0.054(3) Uani 1.0 24 d . . .
C13 C 0.8727(4) 0.6853(4) 0.1907(4) 0.052(3) Uani 1.0 24 d . . .
C14 C 0.6597(5) 0.5985(5) 0.2904(6) 0.070(4) Uani 1.0 24 d . . .
H1N H 0.7906 0.5571 0.2309 0.0554 Uiso 1.0 24 calc R . .
H2 H 0.6450 0.6199 0.1979 0.0801 Uiso 1.0 24 calc R . .
H2N H 0.6669 0.5523 0.2463 0.0580 Uiso 1.0 24 calc R . .
H3 H 0.6739 0.6465 0.1324 0.1013 Uiso 1.0 24 calc R . .
H4 H 0.7406 0.6373 0.1202 0.1033 Uiso 1.0 24 calc R . .
H5 H 0.7894 0.6105 0.1673 0.0770 Uiso 1.0 24 calc R . .
H7A H 0.8141 0.5899 0.2909 0.0557 Uiso 1.0 24 calc R . .
H7B H 0.7754 0.6229 0.2881 0.0557 Uiso 1.0 24 calc R . .
H9 H 0.8764 0.5960 0.2450 0.0677 Uiso 1.0 24 calc R . .
H10 H 0.7802 0.6854 0.2357 0.0565 Uiso 1.0 24 calc R . .
H11 H 0.9163 0.6392 0.1976 0.0583 Uiso 1.0 24 calc R . .
H12 H 0.8215 0.7267 0.1927 0.0643 Uiso 1.0 24 calc R . .
H14A H 0.6378 0.6159 0.2759 0.0837 Uiso 1.0 24 calc R . .
H14B H 0.6452 0.5789 0.3105 0.0837 Uiso 1.0 24 calc R . .
Pd2 Pd 0.56551(4) 0.41415(4) 0.32720(4) 0.0661(3) Uani 1.0 24 d . . .
Cl3 Cl 0.5275(3) 0.35729(18) 0.30306(16) 0.119(3) Uani 1.0 24 d . . .
Cl4 Cl 0.57450(13) 0.44136(14) 0.25949(11) 0.0777(12) Uani 1.0 24 d . . .
N3 N 0.5991(4) 0.4625(5) 0.3540(4) 0.064(3) Uani 1.0 24 d . . .
N4 N 0.5605(4) 0.3936(5) 0.3856(4) 0.074(4) Uani 1.0 24 d . . .
C15 C 0.6109(5) 0.4509(7) 0.3975(5) 0.079(6) Uani 1.0 24 d . . .
C16 C 0.6384(6) 0.4741(9) 0.4187(6) 0.095(7) Uani 1.0 24 d . . .
C17 C 0.6546(5) 0.4596(9) 0.4607(6) 0.095(7) Uani 1.0 24 d . . .
C18 C 0.6390(5) 0.4210(7) 0.4754(5) 0.082(6) Uani 1.0 24 d . . .
C19 C 0.6084(5) 0.3983(6) 0.4523(4) 0.069(4) Uani 1.0 24 d . . .
C20 C 0.5938(4) 0.4161(4) 0.4130(4) 0.055(3) Uani 1.0 24 d . . .
C21 C 0.5163(5) 0.4019(6) 0.4042(4) 0.071(5) Uani 1.0 24 d . . .
C22 C 0.5111(4) 0.3890(5) 0.4506(4) 0.057(4) Uani 1.0 24 d . . .
C23 C 0.5017(5) 0.3480(5) 0.4620(5) 0.071(4) Uani 1.0 24 d . . .
C24 C 0.5173(4) 0.4196(5) 0.4839(5) 0.059(3) Uani 1.0 24 d . . .
C25 C 0.5001(6) 0.3337(4) 0.5030(5) 0.067(4) Uani 1.0 24 d . . .
C26 C 0.5171(5) 0.4048(5) 0.5250(4) 0.060(4) Uani 1.0 24 d . . .
C27 C 0.5090(5) 0.3636(4) 0.5353(4) 0.060(4) Uani 1.0 24 d . . .
C28 C 0.5813(5) 0.5081(6) 0.3491(5) 0.065(4) Uani 1.0 24 d . . .
H3N H 0.6247 0.4628 0.3392 0.0767 Uiso 1.0 24 calc R . .
H4N H 0.5657 0.3644 0.3861 0.0889 Uiso 1.0 24 calc R . .
H16 H 0.6481 0.5003 0.4071 0.1143 Uiso 1.0 24 calc R . .
H17 H 0.6745 0.4759 0.4767 0.1139 Uiso 1.0 24 calc R . .
H18 H 0.6493 0.4098 0.5015 0.0983 Uiso 1.0 24 calc R . .
H19 H 0.5977 0.3719 0.4624 0.0833 Uiso 1.0 24 calc R . .
H21A H 0.5100 0.4327 0.4016 0.0851 Uiso 1.0 24 calc R . .
H21B H 0.4950 0.3864 0.3869 0.0851 Uiso 1.0 24 calc R . .
H23 H 0.4959 0.3282 0.4399 0.0855 Uiso 1.0 24 calc R . .
H24 H 0.5214 0.4489 0.4778 0.0706 Uiso 1.0 24 calc R . .
H25 H 0.4933 0.3050 0.5094 0.0808 Uiso 1.0 24 calc R . .
H26 H 0.5228 0.4244 0.5473 0.0717 Uiso 1.0 24 calc R . .
H28A H 0.5984 0.5282 0.3665 0.0784 Uiso 1.0 24 calc R . .
H28B H 0.5832 0.5172 0.3190 0.0784 Uiso 1.0 24 calc R . .
Cl1S Cl 0.5647(5) 0.7526(5) 0.5242(4) 0.112(5) Uiso 0.56(3) 24 d . . .
Cl1T Cl 0.5697(9) 0.7024(9) 0.4467(8) 0.208(11) Uiso 0.56(3) 24 d . . .
Cl2S Cl 0.5648(11) 0.7368(14) 0.5225(6) 0.209(15) Uiso 0.44(3) 24 d . . .
Cl2T Cl 0.5506(5) 0.7305(6) 0.4324(5) 0.122(7) Uiso 0.44(3) 24 d . . .
C1S C 0.540(3) 0.712(3) 0.494(2) 1.0(5) Uiso 0.56(3) 24 d . . .
C2S C 0.5891(6) 0.7428(9) 0.4720(6) 0.048(7) Uiso 0.44(3) 24 d . . .
Cl3T Cl 0.5870(7) 0.6933(7) 0.2960(7) 0.174(8) Uiso 0.496(18) 24 d . . .
Cl3S Cl 0.5720(4) 0.6299(4) 0.3523(4) 0.109(5) Uiso 0.496(18) 24 d . . .
C3S C 0.5495(11) 0.6520(11) 0.3054(10) 0.093(11) Uiso 0.496(18) 24 d . . .
O1W O 0.5885(7) 0.3071(7) 0.3975(6) 0.117(9) Uiso 0.87(6) 24 d . . .
O4W O 0.4021(6) 0.4021(6) 0.4021(6) 0.061(14) Uiso 0.49(8) 8 d . . .
O2W O 0.858(2) 0.616(3) 0.382(3) 0.16(3) Uiso 0.3333 24 d . . .
O3W O 0.7166(12) 0.7412(12) 0.1971(11) 0.083(9) Uiso 0.3333 24 d . . .
H1SA H 0.5381 0.6852 0.5109 1.1487 Uiso 0.56(3) 24 calc R . .
H1SB H 0.5104 0.7204 0.4864 1.1487 Uiso 0.56(3) 24 calc R . .
H2SA H 0.6138 0.7234 0.4695 0.0573 Uiso 0.44(3) 24 calc R . .
H2SB H 0.5993 0.7724 0.4684 0.0573 Uiso 0.44(3) 24 calc R . .
H3SA H 0.5206 0.6634 0.3105 0.1115 Uiso 0.496(18) 24 calc R . .
H3SB H 0.5487 0.6312 0.2818 0.1115 Uiso 0.496(18) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.312(4) yes . .
Pd1 Cl2 2.303(4) yes . .
Pd1 N1 2.025(9) yes . .
Pd1 N2 2.035(10) yes . .
N1 C6 1.460(15) yes . .
N1 C7 1.490(15) yes . .
N2 C1 1.484(15) yes . .
N2 C14 1.560(18) yes . .
C1 C2 1.37(2) yes . .
C1 C6 1.362(19) yes . .
C2 C3 1.42(3) yes . .
C3 C4 1.24(3) yes . .
C4 C5 1.37(3) yes . .
C5 C6 1.406(19) yes . .
C7 C8 1.537(17) yes . .
C8 C9 1.422(17) yes . .
C8 C10 1.438(17) yes . .
C9 C11 1.408(18) yes . .
C10 C12 1.330(18) yes . .
C11 C13 1.363(17) yes . .
C12 C13 1.417(18) yes . .
C13 C14 1.533(19) yes . 11_664
Pd2 Cl3 2.278(7) yes . .
Pd2 Cl4 2.309(4) yes . .
Pd2 N3 2.031(13) yes . .
Pd2 N4 1.953(13) yes . .
N3 C15 1.46(2) yes . .
N3 C28 1.55(2) yes . .
N4 C20 1.527(18) yes . .
N4 C21 1.527(19) yes . .
C15 C16 1.31(3) yes . .
C15 C20 1.31(3) yes . .
C16 C17 1.49(3) yes . .
C17 C18 1.39(4) yes . .
C18 C19 1.40(3) yes . .
C19 C20 1.430(19) yes . .
C21 C22 1.521(19) yes . .
C22 C23 1.37(2) yes . .
C22 C24 1.434(19) yes . .
C23 C25 1.36(2) yes . .
C24 C26 1.370(19) yes . .
C25 C27 1.412(19) yes . .
C26 C27 1.36(2) yes . .
C27 C28 1.515(19) yes . 2_555
Cl1S C1S 1.78(8) yes . .
Cl1T C1S 1.78(7) yes . .
Cl2S C2S 1.77(3) yes . .
Cl2T C2S 1.78(3) yes . .
Cl3T C3S 1.78(4) yes . .
Cl3S C3S 1.77(4) yes . .
O2W O2W 1.14(11) yes . 6_566
O2W O2W 1.14(11) yes . 11_664
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .
C3S H3SA 0.990 no . .
C3S H3SB 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.51(12) yes . . .
Cl1 Pd1 N1 90.7(3) yes . . .
Cl1 Pd1 N2 173.9(3) yes . . .
Cl2 Pd1 N1 175.5(3) yes . . .
Cl2 Pd1 N2 92.0(3) yes . . .
N1 Pd1 N2 83.9(4) yes . . .
Pd1 N1 C6 108.0(7) yes . . .
Pd1 N1 C7 109.0(7) yes . . .
C6 N1 C7 115.4(10) yes . . .
Pd1 N2 C1 110.1(7) yes . . .
Pd1 N2 C14 113.3(8) yes . . .
C1 N2 C14 116.0(10) yes . . .
N2 C1 C2 123.1(12) yes . . .
N2 C1 C6 114.9(10) yes . . .
C2 C1 C6 121.7(12) yes . . .
C1 C2 C3 118.7(14) yes . . .
C2 C3 C4 117.0(19) yes . . .
C3 C4 C5 129(2) yes . . .
C4 C5 C6 115.4(16) yes . . .
N1 C6 C1 119.3(10) yes . . .
N1 C6 C5 122.3(12) yes . . .
C1 C6 C5 118.3(12) yes . . .
N1 C7 C8 112.3(9) yes . . .
C7 C8 C9 117.0(11) yes . . .
C7 C8 C10 122.7(10) yes . . .
C9 C8 C10 120.3(11) yes . . .
C8 C9 C11 116.2(12) yes . . .
C8 C10 C12 121.2(11) yes . . .
C9 C11 C13 121.9(12) yes . . .
C10 C12 C13 118.9(11) yes . . .
C11 C13 C12 121.4(12) yes . . .
C11 C13 C14 115.8(12) yes . . 11_664
C12 C13 C14 122.8(12) yes . . 11_664
N2 C14 C13 108.1(10) yes . . 6_566
Cl3 Pd2 Cl4 92.73(18) yes . . .
Cl3 Pd2 N3 174.9(4) yes . . .
Cl3 Pd2 N4 90.6(5) yes . . .
Cl4 Pd2 N3 92.4(4) yes . . .
Cl4 Pd2 N4 176.6(5) yes . . .
N3 Pd2 N4 84.3(6) yes . . .
Pd2 N3 C15 109.4(11) yes . . .
Pd2 N3 C28 117.7(8) yes . . .
C15 N3 C28 114.6(13) yes . . .
Pd2 N4 C20 108.6(9) yes . . .
Pd2 N4 C21 112.0(9) yes . . .
C20 N4 C21 109.2(11) yes . . .
N3 C15 C16 120.1(18) yes . . .
N3 C15 C20 116.9(14) yes . . .
C16 C15 C20 122.9(17) yes . . .
C15 C16 C17 120(2) yes . . .
C16 C17 C18 116.3(18) yes . . .
C17 C18 C19 121.0(15) yes . . .
C18 C19 C20 118.0(16) yes . . .
N4 C20 C15 117.2(12) yes . . .
N4 C20 C19 121.6(13) yes . . .
C15 C20 C19 121.0(13) yes . . .
N4 C21 C22 114.7(12) yes . . .
C21 C22 C23 121.7(13) yes . . .
C21 C22 C24 120.4(13) yes . . .
C23 C22 C24 117.9(13) yes . . .
C22 C23 C25 124.3(14) yes . . .
C22 C24 C26 117.4(13) yes . . .
C23 C25 C27 117.0(13) yes . . .
C24 C26 C27 123.2(13) yes . . .
C25 C27 C26 119.9(12) yes . . .
C25 C27 C28 118.9(12) yes . . 2_555
C26 C27 C28 121.2(12) yes . . 2_555
N3 C28 C27 109.3(12) yes . . 3_555
Cl1S C1S Cl1T 109(4) yes . . .
Cl2S C2S Cl2T 108.1(15) yes . . .
Cl3T C3S Cl3S 99.2(18) yes . . .
O2W O2W O2W 60(7) yes 6_566 . 11_664
Pd1 N1 H1N 108.060 no . . .
C6 N1 H1N 108.073 no . . .
C7 N1 H1N 108.071 no . . .
Pd1 N2 H2N 105.478 no . . .
C1 N2 H2N 105.485 no . . .
C14 N2 H2N 105.472 no . . .
C1 C2 H2 120.643 no . . .
C3 C2 H2 120.656 no . . .
C2 C3 H3 121.544 no . . .
C4 C3 H3 121.502 no . . .
C3 C4 H4 115.641 no . . .
C5 C4 H4 115.637 no . . .
C4 C5 H5 122.327 no . . .
C6 C5 H5 122.312 no . . .
N1 C7 H7A 109.151 no . . .
N1 C7 H7B 109.131 no . . .
C8 C7 H7A 109.150 no . . .
C8 C7 H7B 109.135 no . . .
H7A C7 H7B 107.846 no . . .
C8 C9 H9 121.894 no . . .
C11 C9 H9 121.905 no . . .
C8 C10 H10 119.431 no . . .
C12 C10 H10 119.396 no . . .
C9 C11 H11 119.052 no . . .
C13 C11 H11 119.029 no . . .
C10 C12 H12 120.528 no . . .
C13 C12 H12 120.554 no . . .
N2 C14 H14A 110.074 no . . .
N2 C14 H14B 110.097 no . . .
C13 C14 H14A 110.091 no 6_566 . .
C13 C14 H14B 110.084 no 6_566 . .
H14A C14 H14B 108.413 no . . .
Pd2 N3 H3N 104.547 no . . .
C15 N3 H3N 104.585 no . . .
C28 N3 H3N 104.575 no . . .
Pd2 N4 H4N 108.991 no . . .
C20 N4 H4N 108.978 no . . .
C21 N4 H4N 108.998 no . . .
C15 C16 H16 119.818 no . . .
C17 C16 H16 119.823 no . . .
C16 C17 H17 121.864 no . . .
C18 C17 H17 121.840 no . . .
C17 C18 H18 119.477 no . . .
C19 C18 H18 119.513 no . . .
C18 C19 H19 121.014 no . . .
C20 C19 H19 121.008 no . . .
N4 C21 H21A 108.597 no . . .
N4 C21 H21B 108.594 no . . .
C22 C21 H21A 108.586 no . . .
C22 C21 H21B 108.591 no . . .
H21A C21 H21B 107.565 no . . .
C22 C23 H23 117.871 no . . .
C25 C23 H23 117.852 no . . .
C22 C24 H24 121.286 no . . .
C26 C24 H24 121.287 no . . .
C23 C25 H25 121.499 no . . .
C27 C25 H25 121.478 no . . .
C24 C26 H26 118.390 no . . .
C27 C26 H26 118.392 no . . .
N3 C28 H28A 109.820 no . . .
N3 C28 H28B 109.813 no . . .
C27 C28 H28A 109.829 no 3_555 . .
C27 C28 H28B 109.804 no 3_555 . .
H28A C28 H28B 108.245 no . . .
Cl1S C1S H1SA 109.803 no . . .
Cl1S C1S H1SB 109.785 no . . .
Cl1T C1S H1SA 109.802 no . . .
Cl1T C1S H1SB 109.809 no . . .
H1SA C1S H1SB 108.260 no . . .
Cl2S C2S H2SA 110.072 no . . .
Cl2S C2S H2SB 110.073 no . . .
Cl2T C2S H2SA 110.085 no . . .
Cl2T C2S H2SB 110.097 no . . .
H2SA C2S H2SB 108.421 no . . .
Cl3T C3S H3SA 111.917 no . . .
Cl3T C3S H3SB 111.930 no . . .
Cl3S C3S H3SA 111.930 no . . .
Cl3S C3S H3SB 111.933 no . . .
H3SA C3S H3SB 109.619 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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C6 165.6(5) no . . . .
Cl1 Pd1 N1 C7 -68.3(5) no . . . .
Cl2 Pd1 N2 C1 -166.0(5) no . . . .
Cl2 Pd1 N2 C14 62.2(5) no . . . .
N1 Pd1 N2 C1 12.2(6) no . . . .
N1 Pd1 N2 C14 -119.5(6) no . . . .
N2 Pd1 N1 C6 -17.2(6) no . . . .
N2 Pd1 N1 C7 108.9(6) no . . . .
Pd1 N1 C6 C1 20.8(11) no . . . .
Pd1 N1 C6 C5 -162.1(7) no . . . .
Pd1 N1 C7 C8 -177.9(6) no . . . .
C6 N1 C7 C8 -56.2(11) no . . . .
C7 N1 C6 C1 -101.4(11) no . . . .
C7 N1 C6 C5 75.7(12) no . . . .
Pd1 N2 C1 C2 169.1(8) no . . . .
Pd1 N2 C1 C6 -4.2(11) no . . . .
Pd1 N2 C14 C13 55.7(11) no . . . 6_566
C1 N2 C14 C13 -73.1(13) no . . . 6_566
C14 N2 C1 C2 -60.5(14) no . . . .
C14 N2 C1 C6 126.1(10) no . . . .
N2 C1 C2 C3 -169.3(10) no . . . .
N2 C1 C6 N1 -11.3(15) no . . . .
N2 C1 C6 C5 171.4(9) no . . . .
C2 C1 C6 N1 175.2(11) no . . . .
C2 C1 C6 C5 -2.0(17) no . . . .
C6 C1 C2 C3 3.6(19) no . . . .
C1 C2 C3 C4 -1(3) no . . . .
C2 C3 C4 C5 -4(3) no . . . .
C3 C4 C5 C6 5(3) no . . . .
C4 C5 C6 N1 -179.1(11) no . . . .
C4 C5 C6 C1 -1.9(18) no . . . .
N1 C7 C8 C9 -88.2(11) no . . . .
N1 C7 C8 C10 90.0(13) no . . . .
C7 C8 C9 C11 174.9(10) no . . . .
C7 C8 C10 C12 -176.2(10) no . . . .
C9 C8 C10 C12 1.9(18) no . . . .
C10 C8 C9 C11 -3.3(17) no . . . .
C8 C9 C11 C13 1.9(18) no . . . .
C8 C10 C12 C13 1.0(18) no . . . .
C9 C11 C13 C12 1.0(18) no . . . .
C9 C11 C13 C14 -178.1(10) no . . . 11_664
C10 C12 C13 C11 -2.5(19) no . . . .
C10 C12 C13 C14 176.5(11) no . . . 11_664
C11 C13 C14 N2 -94.7(13) no . . 11_664 11_664
C12 C13 C14 N2 86.2(14) no . . 11_664 11_664
Cl3 Pd2 N4 C20 162.9(7) no . . . .
Cl3 Pd2 N4 C21 -76.4(8) no . . . .
Cl4 Pd2 N3 C15 -164.5(6) no . . . .
Cl4 Pd2 N3 C28 62.4(7) no . . . .
N3 Pd2 N4 C20 -16.7(8) no . . . .
N3 Pd2 N4 C21 104.0(9) no . . . .
N4 Pd2 N3 C15 14.7(7) no . . . .
N4 Pd2 N3 C28 -118.3(8) no . . . .
Pd2 N3 C15 C16 169.0(11) no . . . .
Pd2 N3 C15 C20 -8.8(16) no . . . .
Pd2 N3 C28 C27 52.3(12) no . . . 3_555
C15 N3 C28 C27 -78.4(13) no . . . 3_555
C28 N3 C15 C16 -56.4(17) no . . . .
C28 N3 C15 C20 125.8(14) no . . . .
Pd2 N4 C20 C15 17.3(13) no . . . .
Pd2 N4 C20 C19 -157.8(8) no . . . .
Pd2 N4 C21 C22 -176.6(9) no . . . .
C20 N4 C21 C22 -56.2(16) no . . . .
C21 N4 C20 C15 -105.1(13) no . . . .
C21 N4 C20 C19 79.8(15) no . . . .
N3 C15 C16 C17 -172.4(14) no . . . .
N3 C15 C20 N4 -5.4(19) no . . . .
N3 C15 C20 C19 169.8(11) no . . . .
C16 C15 C20 N4 176.8(16) no . . . .
C16 C15 C20 C19 -8(3) no . . . .
C20 C15 C16 C17 5(3) no . . . .
C15 C16 C17 C18 0(3) no . . . .
C16 C17 C18 C19 -3(3) no . . . .
C17 C18 C19 C20 0(3) no . . . .
C18 C19 C20 N4 -180.0(12) no . . . .
C18 C19 C20 C15 5(2) no . . . .
N4 C21 C22 C23 -83.6(16) no . . . .
N4 C21 C22 C24 94.3(16) no . . . .
C21 C22 C23 C25 174.3(12) no . . . .
C21 C22 C24 C26 -172.4(11) no . . . .
C23 C22 C24 C26 5.6(18) no . . . .
C24 C22 C23 C25 -4(2) no . . . .
C22 C23 C25 C27 -0(3) no . . . .
C22 C24 C26 C27 -3.7(19) no . . . .
C23 C25 C27 C26 2(3) no . . . .
C23 C25 C27 C28 -179.2(13) no . . . 2_555
C24 C26 C27 C25 -0(3) no . . . .
C24 C26 C27 C28 -178.6(12) no . . . 2_555
C25 C27 C28 N3 -88.8(16) no . . 2_555 2_555
C26 C27 C28 N3 89.5(16) no . . 2_555 2_555
O2W O2W O2W O2W 0(5) no 6_566 . 11_664 6_566
O2W O2W O2W O2W -0(5) no 11_664 . 6_566 11_664

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.276(12) no . 6_566
Pd1 C13 3.260(12) no . 6_566
Cl1 C7 3.370(13) no . .
Cl2 C14 3.428(16) no . .
N1 C9 3.309(16) no . .
N1 C10 3.415(16) no . .
N2 C11 3.289(15) no . 6_566
N2 C12 3.338(16) no . 6_566
C1 C4 2.64(3) no . .
C1 C7 3.392(17) no . .
C1 C12 3.384(17) no . 6_566
C1 C13 3.161(17) no . 6_566
C2 C5 2.75(3) no . .
C2 C14 3.19(3) no . .
C3 C6 2.77(3) no . .
C5 C7 3.250(19) no . .
C5 C8 3.06(2) no . .
C5 C10 3.055(19) no . .
C6 C8 2.995(17) no . .
C6 C10 3.312(17) no . .
C8 C13 2.760(17) no . .
C9 C12 2.846(19) no . .
C10 C11 2.770(17) no . .
Pd2 C25 3.344(17) no . 3_555
Pd2 C27 3.328(16) no . 3_555
Cl3 C21 3.489(15) no . .
Cl4 C28 3.516(16) no . .
N3 C21 3.586(19) no . .
N3 C25 3.304(18) no . 3_555
N3 C26 3.302(18) no . 3_555
N4 C23 3.35(2) no . .
N4 C24 3.468(18) no . .
C15 C18 2.77(3) no . .
C15 C21 3.35(3) no . .
C15 C26 3.41(3) no . 3_555
C15 C27 3.18(3) no . 3_555
C16 C19 2.77(3) no . .
C16 C28 3.02(3) no . .
C17 C20 2.78(3) no . .
C19 C21 3.27(2) no . .
C19 C22 3.07(2) no . .
C19 C24 3.10(2) no . .
C20 C22 2.979(18) no . .
C20 C24 3.280(18) no . .
C20 C28 3.54(2) no . .
C22 C27 2.779(18) no . .
C23 C26 2.71(2) no . .
C24 C25 2.81(2) no . .
Pd1 Pd1 3.1947(14) no . 16_565
Cl1 N1 3.178(11) no . 16_565
Cl1 C6 3.596(12) no . 16_565
Cl1 C2S 3.51(2) no . 19_656
Cl2 N2 3.370(10) no . 16_565
Cl2 C1 3.301(12) no . 16_565
Cl2 C6 3.557(12) no . 16_565
Cl2 N3 3.167(12) no . .
Cl2 C16 3.46(2) no . .
Cl2 C28 3.467(15) no . .
Cl2 C2S 3.59(3) no . 19_656
N1 Cl1 3.178(11) no . 16_565
N2 Cl2 3.370(10) no . 16_565
N2 Cl4 3.558(10) no . 16_565
C1 Cl2 3.301(12) no . 16_565
C6 Cl1 3.596(12) no . 16_565
C6 Cl2 3.557(12) no . 16_565
C14 Cl4 3.344(15) no . 16_565
C14 Cl3S 3.51(2) no . .
Cl3 C3S 3.49(4) no . 16_565
Cl4 N2 3.558(10) no . 16_565
Cl4 C14 3.344(15) no . 16_565
N3 Cl2 3.167(12) no . .
N4 O1W 2.88(3) no . .
C16 Cl2 3.46(2) no . .
C17 C1S 3.25(8) no . 2_555
C19 O1W 3.40(3) no . .
C20 O1W 3.46(3) no . .
C21 O4W 3.59(3) no . .
C28 Cl2 3.467(15) no . .
Cl1S C1S 3.60(7) no . 22_665
Cl2T Cl2T 3.41(3) no . 22_665
C1S C17 3.25(8) no . 3_555
C1S Cl1S 3.60(7) no . 22_665
C1S C1S 3.47(11) no . 22_665
C2S Cl1 3.51(2) no . 21_665
C2S Cl2 3.59(3) no . 21_665
Cl3S C14 3.51(2) no . .
C3S Cl3 3.49(4) no . 16_565
O1W N4 2.88(3) no . .
O1W C19 3.40(3) no . .
O1W C20 3.46(3) no . .
O4W C21 3.59(3) no . .
O4W C21 3.59(3) no . 2_555
O4W C21 3.59(3) no . 3_555
O3W O3W 2.42(6) no . 6_566
O3W O3W 2.42(6) no . 11_664
Pd1 H7A 2.9863 no . .
Pd1 H7B 2.9484 no . .
Pd1 H11 3.0477 no . 6_566
Pd1 H14B 3.1917 no . .
Cl1 H1N 2.9867 no . .
Cl1 H7A 2.7716 no . .
Cl2 H2N 3.0313 no . .
Cl2 H11 2.9377 no . 6_566
Cl2 H14B 2.8955 no . .
N1 H2N 3.3508 no . .
N1 H5 2.7285 no . .
N1 H9 3.3693 no . .
N1 H10 3.4919 no . .
N2 H1N 3.4272 no . .
N2 H2 2.7015 no . .
N2 H7B 3.3746 no . .
N2 H11 3.2982 no . 6_566
N2 H12 3.3740 no . 6_566
C1 H1N 3.0934 no . .
C1 H3 3.2639 no . .
C1 H4 3.5884 no . .
C1 H5 3.2493 no . .
C1 H7B 3.2820 no . .
C1 H12 3.0872 no . 6_566
C1 H14A 2.7321 no . .
C1 H14B 3.4007 no . .
C2 H2N 2.6654 no . .
C2 H4 3.1248 no . .
C2 H12 3.2683 no . 6_566
C2 H14A 2.8885 no . .
C3 H5 3.1893 no . .
C4 H2 3.1271 no . .
C5 H1N 2.6398 no . .
C5 H3 3.2023 no . .
C5 H10 3.1076 no . .
C6 H2 3.2384 no . .
C6 H2N 2.9440 no . .
C6 H4 3.1933 no . .
C6 H7A 3.3225 no . .
C6 H7B 2.7443 no . .
C6 H10 3.1856 no . .
C7 H5 3.2632 no . .
C7 H9 2.6826 no . .
C7 H10 2.7759 no . .
C8 H1N 2.7053 no . .
C8 H5 2.7439 no . .
C8 H7B 3.0929 no . 11_664
C8 H11 3.2669 no . .
C8 H12 3.2767 no . .
C9 H1N 3.0950 no . .
C9 H5 3.1774 no . .
C9 H7A 2.6035 no . .
C9 H7B 3.2911 no . .
C9 H7B 3.1465 no . 11_664
C9 H10 3.3315 no . .
C10 H5 2.8612 no . .
C10 H7A 3.3527 no . .
C10 H7B 2.7141 no . .
C10 H7B 2.8671 no . 11_664
C10 H9 3.3481 no . .
C10 H10 3.2305 no . 11_664
C11 H5 3.5412 no . .
C11 H7B 2.9894 no . 11_664
C11 H12 3.2763 no . .
C11 H14A 3.2135 no . 11_664
C11 H14B 2.5294 no . 11_664
C12 H5 3.3025 no . .
C12 H7B 2.7177 no . 11_664
C12 H10 3.2082 no . 11_664
C12 H11 3.2748 no . .
C12 H14A 2.7238 no . 11_664
C12 H14B 3.3520 no . 11_664
C13 H2N 3.2750 no . 11_664
C13 H5 3.5908 no . .
C13 H7B 2.7915 no . 11_664
C13 H9 3.2823 no . .
C13 H10 3.2297 no . .
C14 H2 3.0179 no . .
C14 H11 2.5519 no . 6_566
C14 H12 2.7708 no . 6_566
H1N H5 2.6065 no . .
H1N H7A 2.2720 no . .
H1N H7B 2.7792 no . .
H1N H9 2.9913 no . .
H2 H2N 2.6993 no . .
H2 H3 2.4011 no . .
H2 H12 3.3513 no . 6_566
H2 H14A 2.4631 no . .
H2N H14A 2.3850 no . .
H2N H14B 2.2849 no . .
H3 H4 2.1488 no . .
H4 H5 2.2911 no . .
H5 H10 3.1984 no . .
H7A H9 2.4380 no . .
H7B H9 3.5497 no . .
H7B H10 2.5629 no . .
H7B H10 3.3915 no . 6_566
H7B H11 3.5640 no . 6_566
H7B H12 3.1626 no . 6_566
H9 H11 2.3718 no . .
H10 H10 3.0433 no . 6_566
H10 H10 3.0433 no . 11_664
H10 H12 2.2788 no . .
H10 H12 2.9981 no . 6_566
H11 H14A 3.4135 no . 11_664
H11 H14B 2.2869 no . 11_664
H12 H14A 2.6157 no . 11_664
Pd2 H21A 2.9723 no . .
Pd2 H21B 3.0294 no . .
Pd2 H25 3.1244 no . 3_555
Pd2 H28B 3.2920 no . .
Cl3 H4N 2.8796 no . .
Cl3 H21B 2.9679 no . .
Cl4 H3N 3.0337 no . .
Cl4 H25 2.9792 no . 3_555
Cl4 H28B 3.0374 no . .
N3 H4N 3.4054 no . .
N3 H16 2.5596 no . .
N3 H21A 3.3073 no . .
N3 H25 3.3512 no . 3_555
N3 H26 3.3356 no . 3_555
N4 H3N 3.3070 no . .
N4 H19 2.7630 no . .
N4 H23 3.3520 no . .
N4 H24 3.5909 no . .
C15 H4N 3.0830 no . .
C15 H17 3.2850 no . .
C15 H19 3.2371 no . .
C15 H21A 3.2218 no . .
C15 H26 3.1321 no . 3_555
C15 H28A 2.6446 no . .
C15 H28B 3.3420 no . .
C16 H3N 2.5575 no . .
C16 H18 3.3119 no . .
C16 H26 3.2498 no . 3_555
C16 H28A 2.6740 no . .
C17 H19 3.2827 no . .
C18 H16 3.2993 no . .
C19 H4N 2.6923 no . .
C19 H17 3.2891 no . .
C19 H24 3.2614 no . .
C20 H3N 2.9105 no . .
C20 H16 3.1510 no . .
C20 H18 3.2874 no . .
C20 H21A 2.7080 no . .
C20 H21B 3.3412 no . .
C20 H24 3.2214 no . .
C21 H19 3.2799 no . .
C21 H23 2.6529 no . .
C21 H24 2.7456 no . .
C22 H4N 2.7651 no . .
C22 H19 2.7974 no . .
C22 H21A 3.1133 no . 2_555
C22 H25 3.2691 no . .
C22 H26 3.2562 no . .
C23 H4N 3.1612 no . .
C23 H19 3.1072 no . .
C23 H21A 3.2777 no . .
C23 H21A 3.1299 no . 2_555
C23 H21B 2.6545 no . .
C23 H24 3.2669 no . .
C24 H19 3.0123 no . .
C24 H21A 2.6286 no . .
C24 H21A 2.8358 no . 2_555
C24 H21B 3.2940 no . .
C24 H23 3.2566 no . .
C24 H24 3.0555 no . 2_555
C25 H19 3.5289 no . .
C25 H21A 3.0102 no . 2_555
C25 H26 3.2489 no . .
C25 H28A 3.2888 no . 2_555
C25 H28B 2.6170 no . 2_555
C26 H19 3.3684 no . .
C26 H21A 2.6921 no . 2_555
C26 H24 3.1367 no . 2_555
C26 H25 3.2595 no . .
C26 H28A 2.6246 no . 2_555
C26 H28B 3.2576 no . 2_555
C27 H3N 3.2519 no . 2_555
C27 H21A 2.7907 no . 2_555
C27 H23 3.2245 no . .
C27 H24 3.2538 no . .
C28 H16 2.7864 no . .
C28 H25 2.6892 no . 3_555
C28 H26 2.6352 no . 3_555
H3N H16 2.5431 no . .
H3N H28A 2.3722 no . .
H3N H28B 2.2397 no . .
H4N H19 2.6078 no . .
H4N H21A 2.8110 no . .
H4N H21B 2.3248 no . .
H4N H23 2.9943 no . .
H16 H17 2.4606 no . .
H16 H26 3.2872 no . 3_555
H16 H28A 2.1962 no . .
H16 H28B 3.4770 no . .
H17 H18 2.3541 no . .
H18 H19 2.3565 no . .
H19 H23 3.5511 no . .
H19 H24 3.4381 no . .
H21A H23 3.5250 no . .
H21A H24 2.4722 no . .
H21A H24 3.3151 no . 3_555
H21A H25 3.5799 no . 3_555
H21A H26 3.1460 no . 3_555
H21B H23 2.4709 no . .
H21B H24 3.5608 no . .
H23 H25 2.3040 no . .
H24 H24 2.8074 no . 2_555
H24 H24 2.8074 no . 3_555
H24 H26 2.3162 no . .
H24 H26 2.9768 no . 3_555
H25 H28A 3.5677 no . 2_555
H25 H28B 2.4726 no . 2_555
H26 H28A 2.4315 no . 2_555
H26 H28B 3.5023 no . 2_555
Pd1 H1N 3.5127 no . 16_565
Cl1 H1N 2.3946 no . 16_565
Cl1 H2SA 2.6804 no . 19_656
Cl2 H2N 2.7908 no . 16_565
Cl2 H3N 2.3390 no . .
Cl2 H16 2.9136 no . .
Cl2 H28A 3.2651 no . .
Cl2 H28B 3.3557 no . .
Cl2 H2SA 3.5213 no . 19_656
Cl2 H2SB 2.8803 no . 19_656
C1 H3N 3.5541 no . 16_565
C2 H3N 3.0995 no . 16_565
C4 H2SA 3.5447 no . 11_664
C4 H2SB 3.3742 no . 11_664
C5 H2SA 3.1929 no . 11_664
C5 H2SB 3.5639 no . 11_664
H1N Pd1 3.5127 no . 16_565
H1N Cl1 2.3946 no . 16_565
H2 Pd2 2.8277 no . 16_565
H2 Cl4 3.2231 no . 16_565
H2 N3 3.3809 no . 16_565
H2 H3N 2.9181 no . 16_565
H2N Cl2 2.7908 no . 16_565
H2N H2N 3.2944 no . 16_565
H2N Cl4 2.9145 no . 16_565
H2N H3N 3.0305 no . 16_565
H3 C20 3.4957 no . 16_565
H3 H4N 3.4635 no . 16_565
H3 O1W 3.1950 no . 16_565
H4 Cl1T 3.5605 no . 11_664
H4 Cl2T 3.2222 no . 11_664
H4 Cl3T 3.1279 no . 11_664
H4 H2SA 3.5446 no . 11_664
H4 H2SB 3.4072 no . 11_664
H5 Cl1T 3.5625 no . 11_664
H5 H2SA 3.0482 no . 11_664
H7A O2W 3.2656 no . .
H7A O2W 3.1652 no . 11_664
H9 Cl1S 3.2741 no . 20_656
H9 Cl2S 3.3737 no . 20_656
H10 O3W 2.9209 no . .
H11 H16 3.3754 no . 11_664
H11 H28A 3.5756 no . 11_664
H11 Cl1S 3.3780 no . 20_656
H12 Cl3T 3.4255 no . 11_664
H12 O3W 3.3284 no . .
H12 O3W 3.1889 no . 11_664
H14A Cl4 2.9025 no . 16_565
H14A Cl3T 2.9734 no . .
H14A Cl3S 3.1959 no . .
H14A C3S 3.1357 no . .
H14A H3SB 2.8448 no . .
H14B Cl4 3.1877 no . 16_565
H14B C28 3.2309 no . .
H14B H28A 2.7917 no . .
H14B H28B 2.7620 no . .
H14B Cl3S 3.0942 no . .
H14B H3SB 3.5625 no . .
Pd2 H2 2.8277 no . 16_565
Cl3 H3SB 2.7704 no . 16_565
Cl4 H2 3.2231 no . 16_565
Cl4 H2N 2.9145 no . 16_565
Cl4 H14A 2.9025 no . 16_565
Cl4 H14B 3.1877 no . 16_565
Cl4 H25 3.5340 no . 18_565
Cl4 H28B 2.8000 no . 16_565
Cl4 H3SB 2.7441 no . 16_565
N3 H2 3.3809 no . 16_565
C16 H2SB 2.8625 no . 19_656
C17 H1SA 3.0713 no . 2_555
C17 H1SB 2.7229 no . 2_555
C17 H2SB 2.9810 no . 19_656
C18 H1SB 3.4574 no . 2_555
C20 H3 3.4957 no . 16_565
C28 H14B 3.2309 no . .
H3N Cl2 2.3390 no . .
H3N C1 3.5541 no . 16_565
H3N C2 3.0995 no . 16_565
H3N H2 2.9181 no . 16_565
H3N H2N 3.0305 no . 16_565
H4N H3 3.4635 no . 16_565
H4N O1W 1.9701 no . .
H16 Cl2 2.9136 no . .
H16 H11 3.3754 no . 6_566
H16 Cl1S 3.3308 no . 19_656
H16 C2S 3.5428 no . 19_656
H16 H2SB 2.6991 no . 19_656
H17 Cl1S 3.0405 no . 19_656
H17 Cl1T 3.1845 no . 2_555
H17 Cl2S 3.4066 no . 19_656
H17 Cl2T 3.2184 no . 2_555
H17 Cl2T 3.3915 no . 19_656
H17 C1S 2.3686 no . 2_555
H17 C2S 3.3208 no . 19_656
H17 H1SA 2.2474 no . 2_555
H17 H1SB 1.8197 no . 2_555
H17 H1SB 3.3422 no . 19_656
H17 H2SB 2.9202 no . 19_656
H18 Cl1T 2.9496 no . 2_555
H18 Cl2T 3.0639 no . 2_555
H18 C1S 3.5006 no . 2_555
H18 Cl3S 2.9206 no . 2_555
H18 H1SA 3.5608 no . 2_555
H18 H1SB 3.2937 no . 2_555
H18 H3SA 3.2046 no . 2_555
H19 O1W 2.8958 no . .
H19 H3SA 3.3641 no . 2_555
H21A O4W 3.5212 no . .
H21B O4W 2.9983 no . .
H23 O1W 3.2660 no . .
H25 Cl4 3.5340 no . 23_655
H25 H25 3.4802 no . 22_655
H28A Cl2 3.2651 no . .
H28A H11 3.5756 no . 6_566
H28A H14B 2.7917 no . .
H28A Cl3S 3.3300 no . .
H28B Cl2 3.3557 no . .
H28B H14B 2.7620 no . .
H28B Cl4 2.8000 no . 16_565
Cl1S H9 3.2741 no . 17_566
Cl1S H11 3.3780 no . 17_566
Cl1S H16 3.3308 no . 21_665
Cl1S H17 3.0405 no . 21_665
Cl1S H1SB 2.7741 no . 22_665
Cl1T H4 3.5605 no . 6_566
Cl1T H5 3.5625 no . 6_566
Cl1T H17 3.1845 no . 3_555
Cl1T H18 2.9496 no . 3_555
Cl2S H9 3.3737 no . 17_566
Cl2S H17 3.4066 no . 21_665
Cl2T H4 3.2222 no . 6_566
Cl2T H17 3.2184 no . 3_555
Cl2T H17 3.3915 no . 21_665
Cl2T H18 3.0639 no . 3_555
C1S H17 2.3686 no . 3_555
C1S H18 3.5006 no . 3_555
C1S H1SB 2.6607 no . 22_665
C2S H16 3.5428 no . 21_665
C2S H17 3.3208 no . 21_665
Cl3T H4 3.1279 no . 6_566
Cl3T H12 3.4255 no . 6_566
Cl3T H14A 2.9734 no . .
Cl3S H14A 3.1959 no . .
Cl3S H14B 3.0942 no . .
Cl3S H18 2.9206 no . 3_555
Cl3S H28A 3.3300 no . .
C3S H14A 3.1357 no . .
O1W H3 3.1950 no . 16_565
O1W H4N 1.9701 no . .
O1W H19 2.8958 no . .
O1W H23 3.2660 no . .
O4W H21A 3.5212 no . .
O4W H21A 3.5212 no . 2_555
O4W H21A 3.5212 no . 3_555
O4W H21B 2.9983 no . .
O4W H21B 2.9983 no . 2_555
O4W H21B 2.9983 no . 3_555
O2W H7A 3.2656 no . .
O2W H7A 3.1652 no . 6_566
O3W H10 2.9209 no . .
O3W H12 3.3284 no . .
O3W H12 3.1889 no . 6_566
H1SA C17 3.0713 no . 3_555
H1SA H17 2.2474 no . 3_555
H1SA H18 3.5608 no . 3_555
H1SA H1SB 3.4200 no . 22_665
H1SB C17 2.7229 no . 3_555
H1SB C18 3.4574 no . 3_555
H1SB H17 1.8197 no . 3_555
H1SB H17 3.3422 no . 21_665
H1SB H18 3.2937 no . 3_555
H1SB Cl1S 2.7741 no . 22_665
H1SB C1S 2.6607 no . 22_665
H1SB H1SA 3.4200 no . 22_665
H1SB H1SB 1.9695 no . 22_665
H2SA Cl1 2.6804 no . 21_665
H2SA Cl2 3.5213 no . 21_665
H2SA C4 3.5447 no . 6_566
H2SA C5 3.1929 no . 6_566
H2SA H4 3.5446 no . 6_566
H2SA H5 3.0482 no . 6_566
H2SB Cl2 2.8803 no . 21_665
H2SB C4 3.3742 no . 6_566
H2SB C5 3.5639 no . 6_566
H2SB H4 3.4072 no . 6_566
H2SB C16 2.8625 no . 21_665
H2SB C17 2.9810 no . 21_665
H2SB H16 2.6991 no . 21_665
H2SB H17 2.9202 no . 21_665
H3SA H18 3.2046 no . 3_555
H3SA H19 3.3641 no . 3_555
H3SB H14A 2.8448 no . .
H3SB H14B 3.5625 no . .
H3SB Cl3 2.7704 no . 16_565
H3SB Cl4 2.7441 no . 16_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Cl1 . . 16_565 3.178(11) 0.930 2.395 141.7 no
N3 H3N Cl2 . . . 3.167(12) 0.930 2.339 148.2 no
N4 H4N O1W . . . 2.88(3) 0.930 1.970 165.2 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rac-MMF-2-seed-aftergrowth
_database_code_depnum_ccdc_archive 'CCDC 989070'
_audit_update_record             
;
2014-02-27 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C88.52 H103.31 Cl21.04 N12 O5.14 Pd6'
_chemical_formula_moiety         
'2(C42 H42 N6 Pd3 Cl6), 4.52(C H2 Cl2), 5.14(H2 O)'
_chemical_formula_weight         2801.99
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_Int_Tables_number      199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 1/2+X,1/2-Y,-Z
5 1/2+Y,1/2-Z,-X
6 1/2+Z,1/2-X,-Y
7 -Y,1/2+Z,1/2-X
8 -Z,1/2+X,1/2-Y
9 1/2-Z,-X,1/2+Y
10 1/2-X,-Y,1/2+Z
11 1/2-Y,-Z,1/2+X
12 -X,1/2+Y,1/2-Z
13 1/2+X,1/2+Y,1/2+Z
14 1/2+Y,1/2+Z,1/2+X
15 1/2+Z,1/2+X,1/2+Y
16 +X,-Y,1/2-Z
17 +Y,-Z,1/2-X
18 +Z,-X,1/2-Y
19 1/2-Y,+Z,-X
20 1/2-Z,+X,-Y
21 -Z,1/2-X,+Y
22 -X,1/2-Y,+Z
23 -Y,1/2-Z,+X
24 1/2-X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.4477(6)
_cell_length_b                   31.4477(6)
_cell_length_c                   31.4477(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     31100.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    93354
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11145.84
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.789

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            135501
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
The crystal structure was solved as twin by inversion and rotation 
with twin laws (-100 0-10 00-1) and (010 100 00-1), respectively.
The restraints (DFIX and DANG) were applied to CH2Cl2 solvents.
All of the non-hydrogen atoms of the Pd complexes were refined anisotropically,
while those of solvents were refined isotropically. Hydrogen atoms were placed 
at calculated positions and refined as a riding model. Hydrogen atoms of water 
molecules were not located.
;
_reflns_number_total             11895
_reflns_number_gt                10340
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1999
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11895
_refine_ls_number_parameters     396
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5625 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.19(7)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl2T Cl 0.7992(7) 0.4474(7) 0.4286(8) 0.201(9) Uiso 0.57(2) 24 d . . .
Pd1 Pd 0.73451(2) 0.53863(2) 0.28309(2) 0.04700(17) Uani 1.0 24 d . . .
Cl1 Cl 0.68844(9) 0.49844(8) 0.32332(9) 0.0622(7) Uani 1.0 24 d . . .
Cl2 Cl 0.79458(8) 0.50633(8) 0.31130(8) 0.0561(6) Uani 1.0 24 d . . .
N1 N 0.6855(3) 0.5729(3) 0.2567(3) 0.0540(19) Uani 1.0 24 d . . .
N2 N 0.7712(3) 0.5755(3) 0.2441(2) 0.0437(16) Uani 1.0 24 d . . .
C1 C 0.7018(4) 0.5961(3) 0.2193(4) 0.052(2) Uani 1.0 24 d . . .
C2 C 0.6743(4) 0.6168(4) 0.1908(5) 0.067(3) Uani 1.0 24 d . . .
C3 C 0.6915(5) 0.6322(5) 0.1530(6) 0.082(4) Uani 1.0 24 d . . .
C4 C 0.7317(7) 0.6277(5) 0.1460(5) 0.087(5) Uani 1.0 24 d . . .
C5 C 0.7598(5) 0.6102(4) 0.1742(4) 0.069(4) Uani 1.0 24 d . . .
C6 C 0.7442(3) 0.5933(3) 0.2124(3) 0.0457(19) Uani 1.0 24 d . . .
C7 C 0.7960(3) 0.6063(3) 0.2718(3) 0.046(2) Uani 1.0 24 d . . .
C8 C 0.8232(3) 0.6360(4) 0.2442(4) 0.051(3) Uani 1.0 24 d . . .
C9 C 0.7327(4) 0.6354(3) 0.3784(4) 0.051(2) Uani 1.0 24 d . . .
C10 C 0.7286(3) 0.6917(3) 0.3249(3) 0.049(2) Uani 1.0 24 d . . .
C11 C 0.7065(3) 0.6113(3) 0.3516(3) 0.049(2) Uani 1.0 24 d . . .
C12 C 0.7020(4) 0.6681(3) 0.3004(3) 0.050(2) Uani 1.0 24 d . . .
C13 C 0.6901(3) 0.6275(4) 0.3150(4) 0.054(3) Uani 1.0 24 d . . .
C14 C 0.6601(4) 0.5995(4) 0.2900(5) 0.066(3) Uani 1.0 24 d . . .
H1N H 0.6664 0.5529 0.2462 0.0648 Uiso 1.0 24 calc R . .
H2 H 0.6449 0.6200 0.1970 0.0802 Uiso 1.0 24 calc R . .
H2N H 0.7906 0.5578 0.2305 0.0524 Uiso 1.0 24 calc R . .
H3 H 0.6739 0.6460 0.1327 0.0985 Uiso 1.0 24 calc R . .
H4 H 0.7425 0.6372 0.1194 0.1041 Uiso 1.0 24 calc R . .
H5 H 0.7893 0.6095 0.1681 0.0827 Uiso 1.0 24 calc R . .
H7A H 0.8146 0.5901 0.2914 0.0555 Uiso 1.0 24 calc R . .
H7B H 0.7760 0.6233 0.2891 0.0555 Uiso 1.0 24 calc R . .
H9 H 0.7423 0.6247 0.4050 0.0612 Uiso 1.0 24 calc R . .
H10 H 0.7369 0.7191 0.3153 0.0586 Uiso 1.0 24 calc R . .
H11 H 0.7001 0.5827 0.3592 0.0583 Uiso 1.0 24 calc R . .
H12 H 0.6916 0.6788 0.2741 0.0597 Uiso 1.0 24 calc R . .
H14A H 0.6388 0.6174 0.2753 0.0795 Uiso 1.0 24 calc R . .
H14B H 0.6449 0.5802 0.3096 0.0795 Uiso 1.0 24 calc R . .
Pd2 Pd 0.56548(3) 0.41429(3) 0.32727(3) 0.0657(3) Uani 1.0 24 d . . .
Cl3 Cl 0.5275(3) 0.35712(16) 0.30323(14) 0.123(2) Uani 1.0 24 d . . .
Cl4 Cl 0.57475(11) 0.44143(12) 0.25969(9) 0.0775(10) Uani 1.0 24 d . . .
N3 N 0.5993(3) 0.4627(4) 0.3534(3) 0.066(3) Uani 1.0 24 d . . .
N4 N 0.5609(4) 0.3927(4) 0.3871(4) 0.070(3) Uani 1.0 24 d . . .
C15 C 0.6114(4) 0.4516(6) 0.3972(4) 0.077(5) Uani 1.0 24 d . . .
C16 C 0.6389(5) 0.4737(8) 0.4187(5) 0.095(6) Uani 1.0 24 d . . .
C17 C 0.6545(5) 0.4595(8) 0.4613(5) 0.103(6) Uani 1.0 24 d . . .
C18 C 0.6388(4) 0.4205(7) 0.4746(5) 0.089(6) Uani 1.0 24 d . . .
C19 C 0.6085(5) 0.3966(6) 0.4521(3) 0.076(4) Uani 1.0 24 d . . .
C20 C 0.5935(4) 0.4152(5) 0.4129(4) 0.063(3) Uani 1.0 24 d . . .
C21 C 0.5154(4) 0.4020(5) 0.4051(4) 0.068(4) Uani 1.0 24 d . . .
C22 C 0.5110(4) 0.3891(3) 0.4504(4) 0.054(3) Uani 1.0 24 d . . .
C23 C 0.5019(4) 0.3479(4) 0.4611(4) 0.065(3) Uani 1.0 24 d . . .
C24 C 0.5180(4) 0.4195(4) 0.4841(4) 0.059(3) Uani 1.0 24 d . . .
C25 C 0.5001(5) 0.3340(4) 0.5031(4) 0.066(3) Uani 1.0 24 d . . .
C26 C 0.5174(4) 0.4054(4) 0.5252(4) 0.055(3) Uani 1.0 24 d . . .
C27 C 0.5095(4) 0.3638(3) 0.5365(4) 0.058(3) Uani 1.0 24 d . . .
C28 C 0.5816(4) 0.5072(5) 0.3491(4) 0.064(3) Uani 1.0 24 d . . .
H3N H 0.6248 0.4631 0.3383 0.0793 Uiso 1.0 24 calc R . .
H4N H 0.5661 0.3636 0.3876 0.0843 Uiso 1.0 24 calc R . .
H16 H 0.6493 0.4995 0.4071 0.1134 Uiso 1.0 24 calc R . .
H17 H 0.6737 0.4759 0.4780 0.1232 Uiso 1.0 24 calc R . .
H18 H 0.6492 0.4091 0.5006 0.1068 Uiso 1.0 24 calc R . .
H19 H 0.5985 0.3699 0.4621 0.0917 Uiso 1.0 24 calc R . .
H21A H 0.5094 0.4328 0.4025 0.0815 Uiso 1.0 24 calc R . .
H21B H 0.4941 0.3866 0.3878 0.0815 Uiso 1.0 24 calc R . .
H23 H 0.4967 0.3280 0.4390 0.0782 Uiso 1.0 24 calc R . .
H24 H 0.5230 0.4486 0.4779 0.0705 Uiso 1.0 24 calc R . .
H25 H 0.4928 0.3054 0.5096 0.0788 Uiso 1.0 24 calc R . .
H26 H 0.5227 0.4254 0.5472 0.0658 Uiso 1.0 24 calc R . .
H28A H 0.5991 0.5270 0.3661 0.0763 Uiso 1.0 24 calc R . .
H28B H 0.5833 0.5162 0.3190 0.0763 Uiso 1.0 24 calc R . .
Cl1S Cl 0.7657(12) 0.5225(5) 0.4347(9) 0.197(12) Uiso 0.43(2) 24 d . . .
Cl1T Cl 0.7704(5) 0.4323(4) 0.4488(4) 0.117(6) Uiso 0.43(2) 24 d . . .
Cl2S Cl 0.7475(5) 0.5242(3) 0.4348(4) 0.111(4) Uiso 0.57(2) 24 d . . .
C1S C 0.7583(7) 0.4722(5) 0.4107(5) 0.046(6) Uiso 0.43(2) 24 d . . .
C2S C 0.755(4) 0.472(3) 0.454(5) 0.39(9) Uiso 0.57(2) 24 d . . .
Cl3T Cl 0.5878(7) 0.3048(6) 0.2047(6) 0.173(7) Uiso 0.506(18) 24 d . . .
Cl3S Cl 0.5717(4) 0.3716(4) 0.1480(4) 0.111(4) Uiso 0.506(18) 24 d . . .
C3S C 0.5527(10) 0.3476(10) 0.1959(9) 0.097(10) Uiso 0.506(18) 24 d . . .
O1W O 0.5884(6) 0.3071(7) 0.3956(6) 0.122(9) Uiso 0.86(6) 24 d . . .
O2W O 0.8687(9) 0.6313(9) 0.3687(9) 0.178(15) Uiso 1.0 8 d . . .
O4W O 0.4016(5) 0.4016(5) 0.4016(5) 0.069(12) Uiso 0.55(7) 8 d . . .
O3W O 0.7119(10) 0.7373(9) 0.1950(9) 0.074(7) Uiso 0.3333 24 d . . .
H1SA H 0.7772 0.4693 0.3857 0.0552 Uiso 0.43(2) 24 calc R . .
H1SB H 0.7285 0.4692 0.4010 0.0552 Uiso 0.43(2) 24 calc R . .
H2SA H 0.7290 0.4546 0.4489 0.4679 Uiso 0.57(2) 24 calc R . .
H2SB H 0.7599 0.4725 0.4854 0.4679 Uiso 0.57(2) 24 calc R . .
H3SA H 0.5536 0.3680 0.2199 0.1166 Uiso 0.506(18) 24 calc R . .
H3SB H 0.5232 0.3373 0.1924 0.1166 Uiso 0.506(18) 24 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl2T C2S 1.78(12) yes . .
Pd1 Cl1 2.302(3) yes . .
Pd1 Cl2 2.321(3) yes . .
Pd1 N1 2.056(9) yes . .
Pd1 N2 2.044(8) yes . .
N1 C1 1.476(14) yes . .
N1 C14 1.558(16) yes . .
N2 C6 1.422(12) yes . .
N2 C7 1.520(12) yes . .
C1 C2 1.406(17) yes . .
C1 C6 1.355(15) yes . .
C2 C3 1.39(3) yes . .
C3 C4 1.29(3) yes . .
C4 C5 1.37(3) yes . .
C5 C6 1.402(15) yes . .
C7 C8 1.533(14) yes . .
C8 C9 1.427(14) yes . 11_664
C8 C10 1.405(15) yes . 11_664
C9 C11 1.402(14) yes . .
C10 C12 1.359(14) yes . .
C11 C13 1.361(15) yes . .
C12 C13 1.407(15) yes . .
C13 C14 1.509(16) yes . .
Pd2 Cl3 2.288(6) yes . .
Pd2 Cl4 2.309(4) yes . .
Pd2 N3 2.029(11) yes . .
Pd2 N4 2.004(11) yes . .
N3 C15 1.472(16) yes . .
N3 C28 1.513(18) yes . .
N4 C20 1.487(16) yes . .
N4 C21 1.565(16) yes . .
C15 C16 1.30(3) yes . .
C15 C20 1.37(2) yes . .
C16 C17 1.49(3) yes . .
C17 C18 1.39(3) yes . .
C18 C19 1.40(2) yes . .
C19 C20 1.443(17) yes . .
C21 C22 1.490(15) yes . .
C22 C23 1.367(16) yes . .
C22 C24 1.446(16) yes . .
C23 C25 1.392(18) yes . .
C24 C26 1.364(16) yes . .
C25 C27 1.437(16) yes . .
C26 C27 1.381(15) yes . .
C27 C28 1.495(16) yes . 2_555
Cl1S C1S 1.77(3) yes . .
Cl1T C1S 1.78(2) yes . .
Cl2S C2S 1.78(8) yes . .
Cl3T C3S 1.76(4) yes . .
Cl3S C3S 1.79(3) yes . .
N1 H1N 0.930 no . .
N2 H2N 0.930 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
N3 H3N 0.930 no . .
N4 H4N 0.930 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C1S H1SA 0.990 no . .
C1S H1SB 0.990 no . .
C2S H2SA 0.990 no . .
C2S H2SB 0.990 no . .
C3S H3SA 0.990 no . .
C3S H3SB 0.990 no . .
H2SB H2SB 1.111 no . 24_656

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 93.55(10) yes . . .
Cl1 Pd1 N1 92.1(3) yes . . .
Cl1 Pd1 N2 175.1(2) yes . . .
Cl2 Pd1 N1 173.7(3) yes . . .
Cl2 Pd1 N2 91.1(2) yes . . .
N1 Pd1 N2 83.3(4) yes . . .
Pd1 N1 C1 108.6(7) yes . . .
Pd1 N1 C14 113.2(7) yes . . .
C1 N1 C14 116.6(8) yes . . .
Pd1 N2 C6 107.9(6) yes . . .
Pd1 N2 C7 107.9(5) yes . . .
C6 N2 C7 117.2(8) yes . . .
N1 C1 C2 121.6(10) yes . . .
N1 C1 C6 116.0(9) yes . . .
C2 C1 C6 122.2(10) yes . . .
C1 C2 C3 117.8(12) yes . . .
C2 C3 C4 119.2(15) yes . . .
C3 C4 C5 124.4(16) yes . . .
C4 C5 C6 118.9(14) yes . . .
N2 C6 C1 120.0(9) yes . . .
N2 C6 C5 122.8(10) yes . . .
C1 C6 C5 117.2(10) yes . . .
N2 C7 C8 110.5(8) yes . . .
C7 C8 C9 117.3(9) yes . . 11_664
C7 C8 C10 123.1(9) yes . . 11_664
C9 C8 C10 119.5(9) yes 11_664 . 11_664
C8 C9 C11 116.9(10) yes 6_566 . .
C8 C10 C12 122.1(9) yes 6_566 . .
C9 C11 C13 122.0(10) yes . . .
C10 C12 C13 118.3(10) yes . . .
C11 C13 C12 121.0(10) yes . . .
C11 C13 C14 117.3(10) yes . . .
C12 C13 C14 121.7(10) yes . . .
N1 C14 C13 110.0(9) yes . . .
Cl3 Pd2 Cl4 93.00(15) yes . . .
Cl3 Pd2 N3 175.3(4) yes . . .
Cl3 Pd2 N4 90.4(4) yes . . .
Cl4 Pd2 N3 91.7(3) yes . . .
Cl4 Pd2 N4 176.3(4) yes . . .
N3 Pd2 N4 84.9(5) yes . . .
Pd2 N3 C15 109.7(9) yes . . .
Pd2 N3 C28 117.7(7) yes . . .
C15 N3 C28 113.4(11) yes . . .
Pd2 N4 C20 107.6(8) yes . . .
Pd2 N4 C21 110.0(8) yes . . .
C20 N4 C21 110.1(10) yes . . .
N3 C15 C16 122.2(15) yes . . .
N3 C15 C20 115.5(12) yes . . .
C16 C15 C20 122.2(14) yes . . .
C15 C16 C17 121.8(19) yes . . .
C16 C17 C18 114.5(16) yes . . .
C17 C18 C19 124.3(14) yes . . .
C18 C19 C20 115.8(15) yes . . .
N4 C20 C15 118.9(11) yes . . .
N4 C20 C19 120.0(12) yes . . .
C15 C20 C19 120.9(12) yes . . .
N4 C21 C22 112.4(10) yes . . .
C21 C22 C23 121.0(11) yes . . .
C21 C22 C24 120.4(10) yes . . .
C23 C22 C24 118.5(10) yes . . .
C22 C23 C25 122.8(12) yes . . .
C22 C24 C26 118.5(11) yes . . .
C23 C25 C27 118.5(11) yes . . .
C24 C26 C27 123.6(11) yes . . .
C25 C27 C26 117.9(10) yes . . .
C25 C27 C28 118.8(10) yes . . 2_555
C26 C27 C28 123.1(10) yes . . 2_555
N3 C28 C27 111.5(10) yes . . 3_555
Cl1S C1S Cl1T 108.4(13) yes . . .
Cl2T C2S Cl2S 110(7) yes . . .
Cl3T C3S Cl3S 104.2(17) yes . . .
Pd1 N1 H1N 105.880 no . . .
C1 N1 H1N 105.860 no . . .
C14 N1 H1N 105.853 no . . .
Pd1 N2 H2N 107.851 no . . .
C6 N2 H2N 107.864 no . . .
C7 N2 H2N 107.854 no . . .
C1 C2 H2 121.095 no . . .
C3 C2 H2 121.078 no . . .
C2 C3 H3 120.381 no . . .
C4 C3 H3 120.384 no . . .
C3 C4 H4 117.807 no . . .
C5 C4 H4 117.794 no . . .
C4 C5 H5 120.529 no . . .
C6 C5 H5 120.530 no . . .
N2 C7 H7A 109.534 no . . .
N2 C7 H7B 109.536 no . . .
C8 C7 H7A 109.539 no . . .
C8 C7 H7B 109.554 no . . .
H7A C7 H7B 108.099 no . . .
C8 C9 H9 121.530 no 6_566 . .
C11 C9 H9 121.562 no . . .
C8 C10 H10 118.944 no 6_566 . .
C12 C10 H10 118.941 no . . .
C9 C11 H11 119.012 no . . .
C13 C11 H11 119.028 no . . .
C10 C12 H12 120.846 no . . .
C13 C12 H12 120.859 no . . .
N1 C14 H14A 109.646 no . . .
N1 C14 H14B 109.671 no . . .
C13 C14 H14A 109.657 no . . .
C13 C14 H14B 109.665 no . . .
H14A C14 H14B 108.153 no . . .
Pd2 N3 H3N 104.909 no . . .
C15 N3 H3N 104.936 no . . .
C28 N3 H3N 104.918 no . . .
Pd2 N4 H4N 109.710 no . . .
C20 N4 H4N 109.699 no . . .
C21 N4 H4N 109.682 no . . .
C15 C16 H16 119.107 no . . .
C17 C16 H16 119.120 no . . .
C16 C17 H17 122.740 no . . .
C18 C17 H17 122.741 no . . .
C17 C18 H18 117.831 no . . .
C19 C18 H18 117.843 no . . .
C18 C19 H19 122.075 no . . .
C20 C19 H19 122.111 no . . .
N4 C21 H21A 109.117 no . . .
N4 C21 H21B 109.133 no . . .
C22 C21 H21A 109.123 no . . .
C22 C21 H21B 109.122 no . . .
H21A C21 H21B 107.842 no . . .
C22 C23 H23 118.610 no . . .
C25 C23 H23 118.621 no . . .
C22 C24 H24 120.747 no . . .
C26 C24 H24 120.745 no . . .
C23 C25 H25 120.734 no . . .
C27 C25 H25 120.716 no . . .
C24 C26 H26 118.207 no . . .
C27 C26 H26 118.170 no . . .
N3 C28 H28A 109.327 no . . .
N3 C28 H28B 109.324 no . . .
C27 C28 H28A 109.320 no 3_555 . .
C27 C28 H28B 109.331 no 3_555 . .
H28A C28 H28B 107.967 no . . .
Cl1S C1S H1SA 109.997 no . . .
Cl1S C1S H1SB 110.014 no . . .
Cl1T C1S H1SA 110.008 no . . .
Cl1T C1S H1SB 109.995 no . . .
H1SA C1S H1SB 108.377 no . . .
Cl2T C2S H2SA 109.611 no . . .
Cl2T C2S H2SB 109.616 no . . .
Cl2S C2S H2SA 109.616 no . . .
Cl2S C2S H2SB 109.605 no . . .
H2SA C2S H2SB 108.133 no . . .
Cl3T C3S H3SA 110.914 no . . .
Cl3T C3S H3SB 110.915 no . . .
Cl3S C3S H3SA 110.901 no . . .
Cl3S C3S H3SB 110.924 no . . .
H3SA C3S H3SB 108.951 no . . .
C2S H2SB H2SB 136.978 no . . 24_656

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 N1 C1 -165.4(5) no . . . .
Cl1 Pd1 N1 C14 63.5(5) no . . . .
Cl2 Pd1 N2 C6 165.1(4) no . . . .
Cl2 Pd1 N2 C7 -67.5(4) no . . . .
N1 Pd1 N2 C6 -17.8(5) no . . . .
N1 Pd1 N2 C7 109.7(5) no . . . .
N2 Pd1 N1 C1 12.9(5) no . . . .
N2 Pd1 N1 C14 -118.3(5) no . . . .
Pd1 N1 C1 C2 169.5(6) no . . . .
Pd1 N1 C1 C6 -5.3(10) no . . . .
Pd1 N1 C14 C13 54.0(10) no . . . .
C1 N1 C14 C13 -73.1(11) no . . . .
C14 N1 C1 C2 -61.1(12) no . . . .
C14 N1 C1 C6 124.0(9) no . . . .
Pd1 N2 C6 C1 21.1(9) no . . . .
Pd1 N2 C6 C5 -161.8(6) no . . . .
Pd1 N2 C7 C8 -178.1(5) no . . . .
C6 N2 C7 C8 -56.2(9) no . . . .
C7 N2 C6 C1 -100.8(9) no . . . .
C7 N2 C6 C5 76.3(10) no . . . .
N1 C1 C2 C3 -170.4(9) no . . . .
N1 C1 C6 N2 -10.9(13) no . . . .
N1 C1 C6 C5 171.8(7) no . . . .
C2 C1 C6 N2 174.3(9) no . . . .
C2 C1 C6 C5 -3.0(14) no . . . .
C6 C1 C2 C3 4.1(16) no . . . .
C1 C2 C3 C4 -1.0(19) no . . . .
C2 C3 C4 C5 -3(3) no . . . .
C3 C4 C5 C6 4(2) no . . . .
C4 C5 C6 N2 -178.3(10) no . . . .
C4 C5 C6 C1 -1.1(15) no . . . .
N2 C7 C8 C9 -87.3(9) no . . . 11_664
N2 C7 C8 C10 89.6(10) no . . . 11_664
C7 C8 C9 C11 178.3(8) no . . 11_664 11_664
C7 C8 C10 C12 -175.6(8) no . . 11_664 11_664
C9 C8 C10 C12 1.2(15) no 11_664 . 11_664 11_664
C10 C8 C9 C11 1.3(14) no 11_664 . 11_664 11_664
C8 C9 C11 C13 -4.8(14) no 6_566 . . .
C8 C10 C12 C13 -0.3(15) no 6_566 . . .
C9 C11 C13 C12 5.9(15) no . . . .
C9 C11 C13 C14 -176.2(8) no . . . .
C10 C12 C13 C11 -3.2(15) no . . . .
C10 C12 C13 C14 179.0(8) no . . . .
C11 C13 C14 N1 -91.1(12) no . . . .
C12 C13 C14 N1 86.7(12) no . . . .
Cl3 Pd2 N4 C20 163.2(6) no . . . .
Cl3 Pd2 N4 C21 -76.8(7) no . . . .
Cl4 Pd2 N3 C15 -164.6(5) no . . . .
Cl4 Pd2 N3 C28 63.8(6) no . . . .
N3 Pd2 N4 C20 -16.1(6) no . . . .
N3 Pd2 N4 C21 103.8(7) no . . . .
N4 Pd2 N3 C15 13.9(6) no . . . .
N4 Pd2 N3 C28 -117.7(7) no . . . .
Pd2 N3 C15 C16 168.5(10) no . . . .
Pd2 N3 C15 C20 -8.1(13) no . . . .
Pd2 N3 C28 C27 51.9(10) no . . . 3_555
C15 N3 C28 C27 -78.0(11) no . . . 3_555
C28 N3 C15 C16 -57.7(15) no . . . .
C28 N3 C15 C20 125.7(11) no . . . .
Pd2 N4 C20 C15 16.8(12) no . . . .
Pd2 N4 C20 C19 -157.6(7) no . . . .
Pd2 N4 C21 C22 -176.5(7) no . . . .
C20 N4 C21 C22 -58.0(13) no . . . .
C21 N4 C20 C15 -103.1(11) no . . . .
C21 N4 C20 C19 82.5(13) no . . . .
N3 C15 C16 C17 -173.1(11) no . . . .
N3 C15 C20 N4 -5.9(17) no . . . .
N3 C15 C20 C19 168.5(10) no . . . .
C16 C15 C20 N4 177.5(13) no . . . .
C16 C15 C20 C19 -8(2) no . . . .
C20 C15 C16 C17 3(3) no . . . .
C15 C16 C17 C18 3(3) no . . . .
C16 C17 C18 C19 -4(3) no . . . .
C17 C18 C19 C20 -0(2) no . . . .
C18 C19 C20 N4 -179.2(11) no . . . .
C18 C19 C20 C15 6.5(18) no . . . .
N4 C21 C22 C23 -83.2(13) no . . . .
N4 C21 C22 C24 94.0(13) no . . . .
C21 C22 C23 C25 176.0(10) no . . . .
C21 C22 C24 C26 -174.1(9) no . . . .
C23 C22 C24 C26 3.2(15) no . . . .
C24 C22 C23 C25 -1.3(17) no . . . .
C22 C23 C25 C27 -2.2(19) no . . . .
C22 C24 C26 C27 -1.5(15) no . . . .
C23 C25 C27 C26 3.8(18) no . . . .
C23 C25 C27 C28 179.5(11) no . . . 2_555
C24 C26 C27 C25 -2.0(17) no . . . .
C24 C26 C27 C28 -177.5(10) no . . . 2_555
C25 C27 C28 N3 -87.1(13) no . . 2_555 2_555
C26 C27 C28 N3 88.3(14) no . . 2_555 2_555

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Pd1 C11 3.260(10) no . .
Pd1 C13 3.280(11) no . .
Cl1 C14 3.463(12) no . .
Cl2 C7 3.380(10) no . .
N1 C11 3.285(13) no . .
N1 C12 3.334(13) no . .
N2 C9 3.296(12) no . 11_664
N2 C10 3.379(13) no . 11_664
C1 C4 2.682(19) no . .
C1 C7 3.407(14) no . .
C1 C12 3.410(14) no . .
C1 C13 3.186(16) no . .
C2 C5 2.75(2) no . .
C2 C14 3.20(2) no . .
C3 C6 2.782(19) no . .
C5 C7 3.275(16) no . .
C5 C8 3.079(17) no . .
C5 C10 3.068(16) no . 11_664
C6 C8 2.994(14) no . .
C6 C10 3.307(14) no . 11_664
C8 C13 2.773(15) no . 11_664
C9 C12 2.831(15) no . .
C10 C11 2.753(14) no . .
Pd2 C25 3.342(14) no . 3_555
Pd2 C27 3.333(13) no . 3_555
Cl3 C21 3.520(13) no . .
Cl4 C28 3.497(13) no . .
N3 C25 3.302(16) no . 3_555
N3 C26 3.329(15) no . 3_555
N4 C23 3.294(17) no . .
N4 C24 3.442(16) no . .
C15 C18 2.76(2) no . .
C15 C21 3.405(19) no . .
C15 C26 3.421(18) no . 3_555
C15 C27 3.158(18) no . 3_555
C16 C19 2.81(3) no . .
C16 C28 3.03(2) no . .
C17 C20 2.82(3) no . .
C19 C21 3.283(18) no . .
C19 C22 3.076(18) no . .
C19 C24 3.102(18) no . .
C20 C22 2.966(16) no . .
C20 C24 3.265(16) no . .
C20 C28 3.541(18) no . .
C22 C27 2.821(15) no . .
C23 C26 2.750(17) no . .
C24 C25 2.812(17) no . .
C2S C2S 2.89(19) no . 24_656
Pd1 Pd1 3.1992(9) no . 16_565
Cl1 N1 3.374(9) no . 16_565
Cl1 C1 3.288(10) no . 16_565
Cl1 C6 3.558(10) no . 16_565
Cl1 N3 3.165(10) no . .
Cl1 C16 3.470(16) no . .
Cl1 C28 3.467(12) no . .
Cl2 N2 3.192(8) no . 16_565
Cl2 C6 3.588(10) no . 16_565
Cl2 C1S 3.497(17) no . .
N1 Cl1 3.374(9) no . 16_565
N1 Cl4 3.548(10) no . 16_565
N2 Cl2 3.192(8) no . 16_565
C1 Cl1 3.288(10) no . 16_565
C6 Cl1 3.558(10) no . 16_565
C6 Cl2 3.588(10) no . 16_565
C14 Cl4 3.363(13) no . 16_565
C14 Cl3S 3.515(17) no . 16_565
Cl3 C3S 3.48(3) no . .
Cl4 N1 3.548(10) no . 16_565
Cl4 C14 3.363(13) no . 16_565
N3 Cl1 3.165(10) no . .
N4 O1W 2.84(3) no . .
C16 Cl1 3.470(16) no . .
C17 C2S 3.19(12) no . .
C19 O1W 3.39(3) no . .
C20 O1W 3.45(3) no . .
C21 O4W 3.58(2) no . .
C28 Cl1 3.467(12) no . .
Cl1T Cl1T 3.463(19) no . 24_656
C1S Cl2 3.497(17) no . .
C2S C17 3.19(12) no . .
Cl3S C14 3.515(17) no . 16_565
C3S Cl3 3.48(3) no . .
O1W N4 2.84(3) no . .
O1W C19 3.39(3) no . .
O1W C20 3.45(3) no . .
O4W C21 3.58(2) no . .
O4W C21 3.58(2) no . 2_555
O4W C21 3.58(2) no . 3_555
O3W O3W 2.71(4) no . 6_566
O3W O3W 2.71(4) no . 11_664
Cl2T H2SB 3.3751 no . 24_656
Pd1 H7A 3.0065 no . .
Pd1 H7B 2.9719 no . .
Pd1 H11 2.9705 no . .
Pd1 H14B 3.2172 no . .
Cl1 H1N 3.0496 no . .
Cl1 H11 2.9043 no . .
Cl1 H14B 2.9450 no . .
Cl2 H2N 3.0144 no . .
Cl2 H7A 2.7812 no . .
N1 H2 2.7118 no . .
N1 H2N 3.4409 no . .
N1 H7B 3.4147 no . .
N1 H11 3.2685 no . .
N1 H12 3.3790 no . .
N2 H1N 3.3711 no . .
N2 H5 2.6810 no . .
N2 H9 3.3342 no . 11_664
N2 H10 3.4554 no . 11_664
C1 H2N 3.0623 no . .
C1 H3 3.2639 no . .
C1 H5 3.2191 no . .
C1 H7B 3.3164 no . .
C1 H12 3.1350 no . .
C1 H14A 2.7315 no . .
C1 H14B 3.3930 no . .
C2 H1N 2.6699 no . .
C2 H4 3.1707 no . .
C2 H12 3.3118 no . .
C2 H14A 2.8815 no . .
C3 H5 3.1940 no . .
C4 H2 3.1757 no . .
C5 H2N 2.6062 no . .
C5 H3 3.2044 no . .
C5 H10 3.1308 no . 11_664
C6 H1N 2.9548 no . .
C6 H2 3.2712 no . .
C6 H4 3.2342 no . .
C6 H7A 3.3284 no . .
C6 H7B 2.7764 no . .
C6 H10 3.1905 no . 11_664
C7 H5 3.2704 no . .
C7 H9 2.6850 no . 11_664
C7 H10 2.7407 no . 11_664
C8 H2N 2.6991 no . .
C8 H5 2.7506 no . .
C8 H7B 3.0629 no . 11_664
C8 H11 3.2724 no . 11_664
C8 H12 3.2774 no . 11_664
C9 H2N 3.0741 no . 6_566
C9 H5 3.1437 no . 6_566
C9 H7A 2.6177 no . 6_566
C9 H7B 3.1446 no . .
C9 H7B 3.3034 no . 6_566
C9 H10 3.2997 no . .
C10 H5 2.8686 no . 6_566
C10 H7A 3.3279 no . 6_566
C10 H7B 2.8489 no . .
C10 H7B 2.7025 no . 6_566
C10 H9 3.3119 no . .
C10 H10 3.2290 no . 11_664
C11 H5 3.5686 no . 6_566
C11 H7B 2.9624 no . .
C11 H12 3.2654 no . .
C11 H14A 3.2147 no . .
C11 H14B 2.5406 no . .
C12 H5 3.3098 no . 6_566
C12 H7B 2.7442 no . .
C12 H10 3.2286 no . 11_664
C12 H11 3.2596 no . .
C12 H14A 2.6675 no . .
C12 H14B 3.3089 no . .
C13 H1N 3.2757 no . .
C13 H7B 2.8230 no . .
C13 H9 3.2734 no . .
C13 H10 3.2349 no . .
C14 H2 3.0332 no . .
C14 H11 2.5664 no . .
C14 H12 2.7279 no . .
H1N H2 2.7026 no . .
H1N H14A 2.3865 no . .
H1N H14B 2.2745 no . .
H2 H3 2.3628 no . .
H2 H12 3.3833 no . .
H2 H14A 2.4696 no . .
H2N H5 2.5513 no . .
H2N H7A 2.2961 no . .
H2N H7B 2.8030 no . .
H2N H9 2.9352 no . 11_664
H3 H4 2.2165 no . .
H4 H5 2.2938 no . .
H5 H10 3.2151 no . 11_664
H7A H9 2.4599 no . 11_664
H7A H10 3.5925 no . 11_664
H7B H9 3.5662 no . 11_664
H7B H10 3.3575 no . .
H7B H10 2.5390 no . 11_664
H7B H11 3.4909 no . .
H7B H12 3.2102 no . .
H9 H11 2.3612 no . .
H10 H10 3.0302 no . 6_566
H10 H10 3.0302 no . 11_664
H10 H12 2.3055 no . .
H10 H12 3.0473 no . 6_566
H11 H14A 3.4440 no . .
H11 H14B 2.3338 no . .
H12 H14A 2.5469 no . .
Pd2 H21A 3.0076 no . .
Pd2 H21B 3.0682 no . .
Pd2 H25 3.1068 no . 3_555
Pd2 H28B 3.2646 no . .
Cl3 H4N 2.9249 no . .
Cl3 H21B 3.0037 no . .
Cl4 H3N 3.0087 no . .
Cl4 H25 2.9782 no . 3_555
Cl4 H28B 3.0133 no . .
N3 H4N 3.4565 no . .
N3 H16 2.5835 no . .
N3 H21A 3.3557 no . .
N3 H25 3.3365 no . 3_555
N3 H26 3.3751 no . 3_555
N4 H3N 3.3585 no . .
N4 H19 2.7346 no . .
N4 H23 3.2998 no . .
N4 H24 3.5589 no . .
C15 H4N 3.1253 no . .
C15 H17 3.2980 no . .
C15 H19 3.3047 no . .
C15 H21A 3.2647 no . .
C15 H26 3.1416 no . 3_555
C15 H28A 2.5951 no . .
C15 H28B 3.3119 no . .
C16 H3N 2.5888 no . .
C16 H18 3.2936 no . .
C16 H26 3.2777 no . 3_555
C16 H28A 2.6676 no . .
C17 H19 3.3234 no . .
C18 H16 3.2858 no . .
C19 H4N 2.6403 no . .
C19 H17 3.3288 no . .
C19 H24 3.2495 no . .
C20 H3N 2.9568 no . .
C20 H16 3.1856 no . .
C20 H18 3.2713 no . .
C20 H21A 2.7207 no . .
C20 H21B 3.3462 no . .
C20 H24 3.1920 no . .
C21 H19 3.3247 no . .
C21 H23 2.6278 no . .
C21 H24 2.7293 no . .
C22 H4N 2.7461 no . .
C22 H19 2.8402 no . .
C22 H21A 3.1080 no . 2_555
C22 H25 3.2734 no . .
C22 H26 3.2722 no . .
C23 H4N 3.1079 no . .
C23 H19 3.1131 no . .
C23 H21A 3.2535 no . .
C23 H21A 3.1580 no . 2_555
C23 H21B 2.6196 no . .
C23 H24 3.2778 no . .
C24 H19 3.0511 no . .
C24 H21A 2.6157 no . .
C24 H21A 2.8450 no . 2_555
C24 H21B 3.2898 no . .
C24 H23 3.2768 no . .
C24 H24 3.1018 no . 2_555
C25 H19 3.5374 no . .
C25 H21A 3.0259 no . 2_555
C25 H26 3.2705 no . .
C25 H28A 3.2950 no . 2_555
C25 H28B 2.6138 no . 2_555
C26 H19 3.4169 no . .
C26 H21A 2.7075 no . 2_555
C26 H24 3.1421 no . 2_555
C26 H25 3.2773 no . .
C26 H28A 2.6509 no . 2_555
C26 H28B 3.2761 no . 2_555
C27 H3N 3.2371 no . 2_555
C27 H21A 2.8323 no . 2_555
C27 H23 3.2882 no . .
C27 H24 3.2710 no . .
C28 H16 2.8145 no . .
C28 H25 2.6883 no . 3_555
C28 H26 2.6779 no . 3_555
H3N H16 2.5657 no . .
H3N H28A 2.3365 no . .
H3N H28B 2.2057 no . .
H4N H19 2.5621 no . .
H4N H21A 2.8508 no . .
H4N H21B 2.3741 no . .
H4N H23 2.9373 no . .
H16 H17 2.4714 no . .
H16 H26 3.3451 no . 3_555
H16 H28A 2.2139 no . .
H16 H28B 3.5032 no . .
H17 H18 2.3468 no . .
H18 H19 2.3513 no . .
H19 H23 3.5356 no . .
H19 H24 3.4652 no . .
H21A H23 3.5133 no . .
H21A H24 2.4594 no . .
H21A H24 3.3353 no . 3_555
H21A H25 3.5886 no . 3_555
H21A H26 3.1505 no . 3_555
H21B H23 2.4488 no . .
H21B H24 3.5584 no . .
H23 H25 2.3333 no . .
H24 H24 2.8845 no . 2_555
H24 H24 2.8845 no . 3_555
H24 H26 2.2987 no . .
H24 H26 2.9550 no . 3_555
H25 H28A 3.5699 no . 2_555
H25 H28B 2.4691 no . 2_555
H26 H28A 2.4818 no . 2_555
H26 H28B 3.5403 no . 2_555
Cl2S H2SB 3.0010 no . 24_656
C2S H2SA 3.1315 no . 24_656
H2SA H2SA 3.4728 no . 24_656
H2SA H2SB 2.1698 no . 24_656
Cl2T H4 3.5412 no . 16_565
Cl2T H5 3.5418 no . 16_565
Cl2T H17 3.1865 no . 24_656
Cl2T H18 3.0051 no . 24_656
Pd1 H2N 3.5329 no . 16_565
Cl1 H1N 2.8050 no . 16_565
Cl1 H3N 2.3384 no . .
Cl1 H16 2.9067 no . .
Cl1 H28A 3.2424 no . .
Cl1 H28B 3.3574 no . .
Cl1 H1SA 3.5332 no . .
Cl1 H1SB 2.8997 no . .
Cl2 H2N 2.4097 no . 16_565
Cl2 H1SA 2.6713 no . .
C1 H3N 3.5520 no . 16_565
C2 H3N 3.0928 no . 16_565
C4 H1SA 3.5142 no . 16_565
C4 H1SB 3.3882 no . 16_565
C5 H1SA 3.1792 no . 16_565
C5 H1SB 3.5776 no . 16_565
C14 H3SA 3.5161 no . 16_565
H1N Cl1 2.8050 no . 16_565
H1N H1N 3.3370 no . 16_565
H1N Cl4 2.8929 no . 16_565
H1N H3N 3.0050 no . 16_565
H2 Pd2 2.8258 no . 16_565
H2 Cl4 3.2336 no . 16_565
H2 N3 3.3654 no . 16_565
H2 H3N 2.9105 no . 16_565
H2N Pd1 3.5329 no . 16_565
H2N Cl2 2.4097 no . 16_565
H3 C20 3.4869 no . 16_565
H3 H4N 3.4630 no . 16_565
H3 O1W 3.1925 no . 16_565
H4 Cl2T 3.5412 no . 16_565
H4 Cl1T 3.1874 no . 16_565
H4 Cl3T 3.0552 no . 14_554
H4 H1SA 3.5256 no . 16_565
H4 H1SB 3.4344 no . 16_565
H5 Cl2T 3.5418 no . 16_565
H5 H1SA 3.0248 no . 16_565
H7A O2W 3.2384 no . .
H9 Cl1S 3.4239 no . .
H9 Cl2S 3.2984 no . .
H10 O3W 3.0289 no . 6_566
H11 H16 3.4156 no . .
H11 Cl2S 3.3564 no . .
H12 Cl3T 3.3721 no . 16_565
H12 O3W 3.1599 no . .
H12 O3W 3.4579 no . 6_566
H14A Cl4 2.9471 no . 16_565
H14A Cl3T 2.9926 no . 16_565
H14A Cl3S 3.2238 no . 16_565
H14A C3S 3.0612 no . 16_565
H14A H3SA 2.7226 no . 16_565
H14B Cl4 3.1747 no . 16_565
H14B C28 3.2816 no . .
H14B H28A 2.8328 no . .
H14B H28B 2.8086 no . .
H14B Cl3S 3.0597 no . 16_565
H14B H3SA 3.4283 no . 16_565
Pd2 H2 2.8258 no . 16_565
Cl3 H3SA 2.7684 no . .
Cl3 H3SB 3.5438 no . .
Cl4 H1N 2.8929 no . 16_565
Cl4 H2 3.2336 no . 16_565
Cl4 H14A 2.9471 no . 16_565
Cl4 H14B 3.1747 no . 16_565
Cl4 H25 3.5598 no . 18_565
Cl4 H28B 2.8220 no . 16_565
Cl4 H3SA 2.7100 no . .
N3 H2 3.3654 no . 16_565
C16 H1SB 2.8756 no . .
C16 H2SA 3.0485 no . .
C17 H1SB 3.0158 no . .
C17 H2SA 2.3794 no . .
C17 H2SB 3.4222 no . .
C17 H2SB 3.1975 no . 24_656
C18 H2SA 3.1400 no . .
C20 H3 3.4869 no . 16_565
C28 H14B 3.2816 no . .
H3N Cl1 2.3384 no . .
H3N C1 3.5520 no . 16_565
H3N C2 3.0928 no . 16_565
H3N H1N 3.0050 no . 16_565
H3N H2 2.9105 no . 16_565
H4N H3 3.4630 no . 16_565
H4N O1W 1.9271 no . .
H16 Cl1 2.9067 no . .
H16 H11 3.4156 no . .
H16 Cl2S 3.2996 no . .
H16 C1S 3.5334 no . .
H16 H1SB 2.6722 no . .
H16 H2SA 3.1628 no . .
H17 Cl2T 3.1865 no . 24_656
H17 Cl1S 3.5172 no . .
H17 Cl1T 3.4574 no . .
H17 Cl1T 3.2045 no . 24_656
H17 Cl2S 3.0879 no . .
H17 C1S 3.3997 no . .
H17 C2S 2.6645 no . .
H17 C2S 3.0975 no . 24_656
H17 H1SB 2.9774 no . .
H17 H2SA 2.0754 no . .
H17 H2SB 2.7219 no . .
H17 H2SB 2.3888 no . 24_656
H18 Cl2T 3.0051 no . 24_656
H18 Cl1T 3.0771 no . 24_656
H18 Cl3S 2.9430 no . 23_655
H18 H2SA 3.3150 no . .
H18 H2SB 3.5137 no . 24_656
H18 H3SB 3.2981 no . 23_655
H19 O1W 2.8942 no . .
H19 H3SB 3.4071 no . 23_655
H21A O4W 3.5310 no . .
H21B O4W 2.9808 no . .
H23 O1W 3.2572 no . .
H25 Cl4 3.5598 no . 23_655
H25 H25 3.5129 no . 22_655
H28A Cl1 3.2424 no . .
H28A H14B 2.8328 no . .
H28A Cl3S 3.3306 no . 16_565
H28B Cl1 3.3574 no . .
H28B H14B 2.8086 no . .
H28B Cl4 2.8220 no . 16_565
Cl1S H9 3.4239 no . .
Cl1S H17 3.5172 no . .
Cl1T H4 3.1874 no . 16_565
Cl1T H17 3.4574 no . .
Cl1T H17 3.2045 no . 24_656
Cl1T H18 3.0771 no . 24_656
Cl2S H9 3.2984 no . .
Cl2S H11 3.3564 no . .
Cl2S H16 3.2996 no . .
Cl2S H17 3.0879 no . .
C1S H16 3.5334 no . .
C1S H17 3.3997 no . .
C2S H17 2.6645 no . .
C2S H17 3.0975 no . 24_656
Cl3T H4 3.0552 no . 15_544
Cl3T H12 3.3721 no . 16_565
Cl3T H14A 2.9926 no . 16_565
Cl3S H14A 3.2238 no . 16_565
Cl3S H14B 3.0597 no . 16_565
Cl3S H18 2.9430 no . 18_565
Cl3S H28A 3.3306 no . 16_565
C3S H14A 3.0612 no . 16_565
O1W H3 3.1925 no . 16_565
O1W H4N 1.9271 no . .
O1W H19 2.8942 no . .
O1W H23 3.2572 no . .
O2W H7A 3.2384 no . .
O2W H7A 3.2384 no . 6_566
O2W H7A 3.2384 no . 11_664
O4W H21A 3.5310 no . .
O4W H21A 3.5310 no . 2_555
O4W H21A 3.5310 no . 3_555
O4W H21B 2.9808 no . .
O4W H21B 2.9808 no . 2_555
O4W H21B 2.9808 no . 3_555
O3W H10 3.0289 no . 11_664
O3W H12 3.1599 no . .
O3W H12 3.4579 no . 11_664
H1SA Cl1 3.5332 no . .
H1SA Cl2 2.6713 no . .
H1SA C4 3.5142 no . 16_565
H1SA C5 3.1792 no . 16_565
H1SA H4 3.5256 no . 16_565
H1SA H5 3.0248 no . 16_565
H1SB Cl1 2.8997 no . .
H1SB C4 3.3882 no . 16_565
H1SB C5 3.5776 no . 16_565
H1SB H4 3.4344 no . 16_565
H1SB C16 2.8756 no . .
H1SB C17 3.0158 no . .
H1SB H16 2.6722 no . .
H1SB H17 2.9774 no . .
H2SA C16 3.0485 no . .
H2SA C17 2.3794 no . .
H2SA C18 3.1400 no . .
H2SA H16 3.1628 no . .
H2SA H17 2.0754 no . .
H2SA H18 3.3150 no . .
H2SB C17 3.4222 no . .
H2SB C17 3.1975 no . 24_656
H2SB H17 2.7219 no . .
H2SB H17 2.3888 no . 24_656
H2SB H18 3.5137 no . 24_656
H3SA C14 3.5161 no . 16_565
H3SA H14A 2.7226 no . 16_565
H3SA H14B 3.4283 no . 16_565
H3SA Cl3 2.7684 no . .
H3SA Cl4 2.7100 no . .
H3SB Cl3 3.5438 no . .
H3SB H18 3.2981 no . 18_565
H3SB H19 3.4071 no . 18_565

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2N Cl2 . . 16_565 3.192(8) 0.930 2.410 141.7 no
N3 H3N Cl1 . . . 3.165(10) 0.930 2.338 147.9 no
N4 H4N O1W . . . 2.84(3) 0.930 1.927 166.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================



