# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_l5112
_database_code_depnum_ccdc_archive 'CCDC 1583174'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C18 H24 Cl2 N4 O2 Pd, Cl O4, C2 H3 N'
_chemical_formula_sum            'C20 H27 Cl3 N5 O6 Pd'
_chemical_formula_weight         646.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   8.0151(7)
_cell_length_b                   9.9646(10)
_cell_length_c                   16.2762(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.854(4)
_cell_angle_gamma                90.00
_cell_volume                     1267.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9608
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      no
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_process_details   'sadabs v2008/1'

_exptl_special_details           
; 
All H atoms were added in their calculated positions 
and were treated using appropriate riding models. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31010
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.60
_reflns_number_total             3087
_reflns_number_gt                2693
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+1.8096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3087
_refine_ls_number_parameters     207
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51528(3) 0.7500 0.661882(14) 0.01483(8) Uani 1 2 d S . .
Cl1 Cl 0.65913(8) 0.91802(6) 0.60946(4) 0.02506(13) Uani 1 1 d . . .
O1 O 0.0439(3) 0.4269(3) 0.82663(14) 0.0502(6) Uani 1 1 d D . .
N3 N 0.6663(3) 0.7500 0.80026(17) 0.0185(5) Uani 1 2 d S . .
N1 N 0.3774(2) 0.61738(19) 0.71110(12) 0.0181(4) Uani 1 1 d . . .
N2 N 0.2660(4) 0.7500 0.55941(18) 0.0231(6) Uani 1 2 d S . .
C1 C 0.4280(3) 0.5881(3) 0.79347(15) 0.0232(5) Uani 1 1 d . A .
C2 C 0.3203(3) 0.5224(3) 0.83496(17) 0.0322(6) Uani 1 1 d . . .
H2 H 0.3564 0.5011 0.8931 0.039 Uiso 1 1 calc R A .
C3 C 0.1579(3) 0.4880(3) 0.79024(19) 0.0341(6) Uani 1 1 d . A .
C4 C 0.1062(3) 0.5213(3) 0.70520(18) 0.0302(6) Uani 1 1 d . . .
H4 H -0.0051 0.4982 0.6742 0.036 Uiso 1 1 calc R A .
C5 C 0.2181(3) 0.5877(2) 0.66705(15) 0.0225(5) Uani 1 1 d . A .
C6 C 0.1780(3) 0.6256(3) 0.57554(16) 0.0283(5) Uani 1 1 d . . .
H6A H 0.2127 0.5513 0.5425 0.034 Uiso 1 1 calc R A .
H6B H 0.0529 0.6380 0.5561 0.034 Uiso 1 1 calc R . .
C7 C 0.6084(3) 0.6262(3) 0.83504(16) 0.0296(6) Uani 1 1 d . . .
H7A H 0.6164 0.6386 0.8961 0.036 Uiso 1 1 calc R A .
H7B H 0.6859 0.5517 0.8282 0.036 Uiso 1 1 calc R . .
C8 C 0.2942(6) 0.7500 0.4728(2) 0.0333(9) Uani 1 2 d SD . .
H8A H 0.183(2) 0.7500 0.433(2) 0.050 Uiso 1 2 d SD . .
H8B H 0.361(3) 0.6720(19) 0.4624(17) 0.050 Uiso 1 1 d D . .
C9 C 0.8536(4) 0.7500 0.8136(2) 0.0264(7) Uani 1 2 d SD . .
H9A H 0.917(4) 0.7500 0.8726(7) 0.040 Uiso 1 2 d SD . .
H9B H 0.884(3) 0.6696(17) 0.7856(12) 0.040 Uiso 1 1 d D . .
C10 C 0.0849(7) 0.4143(6) 0.9186(3) 0.0610(14) Uani 0.716(5) 1 d PD A 1
H10A H 0.1861 0.3573 0.9363 0.091 Uiso 0.716(5) 1 calc PR A 1
H10B H -0.0123 0.3738 0.9369 0.091 Uiso 0.716(5) 1 calc PR A 1
H10C H 0.1081 0.5034 0.9441 0.091 Uiso 0.716(5) 1 calc PR A 1
C10A C -0.0972(14) 0.3510(14) 0.7728(6) 0.0610(14) Uani 0.284(5) 1 d PD A -2
H10D H -0.1809 0.4139 0.7406 0.091 Uiso 0.284(5) 1 calc PR A -2
H10E H -0.1528 0.2947 0.8081 0.091 Uiso 0.284(5) 1 calc PR A -2
H10F H -0.0515 0.2942 0.7338 0.091 Uiso 0.284(5) 1 calc PR A -2
N1S N -0.8312(6) 0.2500 0.5812(3) 0.0567(11) Uani 1 2 d S . .
C1S C -0.7005(6) 0.2500 0.6273(3) 0.0381(9) Uani 1 2 d S . .
C2S C -0.5335(6) 0.2500 0.6860(3) 0.0466(11) Uani 1 2 d S . .
H2SA H -0.4679 0.3286 0.6754 0.070 Uiso 0.50 1 calc PR B -1
H2SB H -0.4711 0.1681 0.6781 0.070 Uiso 0.50 1 calc PR B -1
H2SC H -0.5493 0.2532 0.7440 0.070 Uiso 0.50 1 calc PR B -1
Cl2 Cl 0.64297(11) 0.2500 0.96501(5) 0.02450(17) Uani 1 2 d SDU . .
O2 O 0.7916(15) 0.2500 1.0350(10) 0.036(2) Uani 0.147(19) 1 d PDU C 1
O3 O 0.470(2) 0.2500 0.9807(12) 0.0385(19) Uani 0.150(10) 1 d PDU C 1
O4 O 0.6438(6) 0.3869(5) 0.9499(4) 0.0498(10) Uani 0.461(4) 1 d PDU C 1
O2A O 0.7851(9) 0.296(2) 1.0296(4) 0.036(2) Uani 0.353(19) 1 d PDU C -2
O3A O 0.4945(8) 0.3046(14) 0.9893(5) 0.0385(19) Uani 0.350(10) 1 d PDU C -2
O4A O 0.6570(7) 0.3277(6) 0.8913(4) 0.0498(10) Uani 0.460(5) 1 d PDU C -2
O4B O 0.658(3) 0.2500 0.8814(9) 0.0498(10) Uani 0.079(5) 1 d PDU C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.0009(18) 4_575 ?
Pd1 N1 2.0009(19) . ?
Pd1 N2 2.300(3) . ?
Pd1 Cl1 2.3018(6) . ?
Pd1 Cl1 2.3018(6) 4_575 ?
Pd1 N3 2.308(3) . ?
O1 C3 1.340(3) . ?
O1 C10 1.465(5) . ?
O1 C10A 1.476(7) . ?
N3 C9 1.468(4) . ?
N3 C7 1.475(3) . ?
N3 C7 1.475(3) 4_575 ?
N1 C1 1.344(3) . ?
N1 C5 1.351(3) . ?
N2 C8 1.476(5) . ?
N2 C6 1.479(3) 4_575 ?
N2 C6 1.479(3) . ?
C1 C2 1.374(3) . ?
C1 C7 1.503(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.500(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.980(3) . ?
C8 H8B 0.980(3) . ?
C9 H9A 0.980(3) . ?
C9 H9B 0.980(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
N1S C1S 1.145(6) . ?
C1S C2S 1.462(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
Cl2 O4 1.387(5) 4_565 ?
Cl2 O4 1.387(5) . ?
Cl2 O4B 1.391(13) . ?
Cl2 O3A 1.441(7) 4_565 ?
Cl2 O2A 1.441(8) . ?
Cl2 O3A 1.441(7) . ?
Cl2 O2A 1.441(8) 4_565 ?
Cl2 O4A 1.453(5) 4_565 ?
Cl2 O4A 1.453(5) . ?
Cl2 O2 1.454(12) . ?
Cl2 O3 1.465(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag








N1 Pd1 N1 82.67(11) 4_575 . ?
N1 Pd1 N2 79.76(8) 4_575 . ?
N1 Pd1 N2 79.76(8) . . ?
N1 Pd1 Cl1 92.00(6) 4_575 . ?
N1 Pd1 Cl1 174.66(6) . . ?
N2 Pd1 Cl1 99.04(5) . . ?
N1 Pd1 Cl1 174.66(6) 4_575 4_575 ?
N1 Pd1 Cl1 92.00(6) . 4_575 ?
N2 Pd1 Cl1 99.04(5) . 4_575 ?
Cl1 Pd1 Cl1 93.33(3) . 4_575 ?
N1 Pd1 N3 79.97(7) 4_575 . ?
N1 Pd1 N3 79.97(7) . . ?
N2 Pd1 N3 152.89(10) . . ?
Cl1 Pd1 N3 99.47(5) . . ?
Cl1 Pd1 N3 99.47(5) 4_575 . ?
C3 O1 C10 118.1(3) . . ?
C3 O1 C10A 118.5(5) . . ?
C10 O1 C10A 122.1(5) . . ?
C9 N3 C7 109.99(17) . . ?
C9 N3 C7 109.99(17) . 4_575 ?
C7 N3 C7 113.6(3) . 4_575 ?
C9 N3 Pd1 116.2(2) . . ?
C7 N3 Pd1 103.48(15) . . ?
C7 N3 Pd1 103.48(15) 4_575 . ?
C1 N1 C5 121.5(2) . . ?
C1 N1 Pd1 118.16(15) . . ?
C5 N1 Pd1 118.24(15) . . ?
C8 N2 C6 110.48(18) . 4_575 ?
C8 N2 C6 110.48(18) . . ?
C6 N2 C6 114.0(3) 4_575 . ?
C8 N2 Pd1 113.6(2) . . ?
C6 N2 Pd1 104.06(15) 4_575 . ?
C6 N2 Pd1 104.06(15) . . ?
N1 C1 C2 120.7(2) . . ?
N1 C1 C7 116.2(2) . . ?
C2 C1 C7 123.1(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
O1 C3 C2 122.2(3) . . ?
O1 C3 C4 117.7(3) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 120.1(2) . . ?
N1 C5 C6 116.1(2) . . ?
C4 C5 C6 123.7(2) . . ?
N2 C6 C5 112.4(2) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C1 113.1(2) . . ?
N3 C7 H7A 109.0 . . ?
C1 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 H8A 109(2) . . ?
N2 C8 H8B 111.8(18) . . ?
H8A C8 H8B 109.7(9) . . ?
N3 C9 H9A 116(2) . . ?
N3 C9 H9B 106.5(16) . . ?
H9A C9 H9B 109.2(9) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
O1 C10A H10D 109.5 . . ?
O1 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
O1 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1S C1S C2S 180.0(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O4 Cl2 O4 159.5(5) 4_565 . ?
O4 Cl2 O4B 79.7(2) 4_565 . ?
O4 Cl2 O4B 79.7(2) . . ?
O4 Cl2 O3A 73.4(6) 4_565 4_565 ?
O4 Cl2 O3A 117.2(6) . 4_565 ?
O4B Cl2 O3A 121.5(9) . 4_565 ?
O4 Cl2 O2A 114.0(8) 4_565 . ?
O4 Cl2 O2A 77.5(8) . . ?
O4B Cl2 O2A 119.2(10) . . ?
O3A Cl2 O2A 119.1(5) 4_565 . ?
O4 Cl2 O3A 117.2(6) 4_565 . ?
O4 Cl2 O3A 73.4(6) . . ?
O4B Cl2 O3A 121.5(9) . . ?
O2A Cl2 O3A 104.3(6) . . ?
O4 Cl2 O2A 77.5(8) 4_565 4_565 ?
O4 Cl2 O2A 114.0(8) . 4_565 ?
O4B Cl2 O2A 119.2(9) . 4_565 ?
O3A Cl2 O2A 104.3(6) 4_565 4_565 ?
O3A Cl2 O2A 119.1(5) . 4_565 ?
O4 Cl2 O4A 47.5(3) 4_565 4_565 ?
O4 Cl2 O4A 112.0(4) . 4_565 ?
O3A Cl2 O4A 104.2(5) 4_565 4_565 ?
O2A Cl2 O4A 125.2(5) . 4_565 ?
O3A Cl2 O4A 130.4(4) . 4_565 ?
O2A Cl2 O4A 103.9(6) 4_565 4_565 ?
O4 Cl2 O4A 112.0(4) 4_565 . ?
O4 Cl2 O4A 47.5(3) . . ?
O3A Cl2 O4A 130.4(4) 4_565 . ?
O2A Cl2 O4A 103.9(6) . . ?
O3A Cl2 O4A 104.2(5) . . ?
O2A Cl2 O4A 125.2(5) 4_565 . ?
O4A Cl2 O4A 64.4(5) 4_565 . ?
O4 Cl2 O2 95.9(2) 4_565 . ?
O4 Cl2 O2 95.9(2) . . ?
O4B Cl2 O2 122.3(11) . . ?
O3A Cl2 O2 111.6(6) 4_565 . ?
O3A Cl2 O2 111.6(6) . . ?
O4A Cl2 O2 116.5(5) 4_565 . ?
O4A Cl2 O2 116.5(5) . . ?
O4 Cl2 O3 94.2(3) 4_565 . ?
O4 Cl2 O3 94.2(2) . . ?
O4B Cl2 O3 117.4(12) . . ?
O2A Cl2 O3 119.9(8) . . ?
O2A Cl2 O3 119.9(8) 4_565 . ?
O4A Cl2 O3 113.2(7) 4_565 . ?
O4A Cl2 O3 113.2(7) . . ?
O2 Cl2 O3 120.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag


N1 Pd1 N3 C9 -137.88(6) 4_575 . . . ?
N1 Pd1 N3 C9 137.88(6) . . . . ?
N2 Pd1 N3 C9 180.000(2) . . . . ?
Cl1 Pd1 N3 C9 -47.513(19) . . . . ?
Cl1 Pd1 N3 C9 47.513(19) 4_575 . . . ?
N1 Pd1 N3 C7 101.47(17) 4_575 . . . ?
N1 Pd1 N3 C7 17.23(16) . . . . ?
N2 Pd1 N3 C7 59.35(16) . . . . ?
Cl1 Pd1 N3 C7 -168.16(15) . . . . ?
Cl1 Pd1 N3 C7 -73.14(16) 4_575 . . . ?
N1 Pd1 N3 C7 -17.23(16) 4_575 . . 4_575 ?
N1 Pd1 N3 C7 -101.47(17) . . . 4_575 ?
N2 Pd1 N3 C7 -59.35(16) . . . 4_575 ?
Cl1 Pd1 N3 C7 73.14(16) . . . 4_575 ?
Cl1 Pd1 N3 C7 168.16(15) 4_575 . . 4_575 ?
N1 Pd1 N1 C1 -81.78(18) 4_575 . . . ?
N2 Pd1 N1 C1 -162.64(18) . . . . ?
Cl1 Pd1 N1 C1 98.54(17) 4_575 . . . ?
N3 Pd1 N1 C1 -0.73(17) . . . . ?
N1 Pd1 N1 C5 81.86(18) 4_575 . . . ?
N2 Pd1 N1 C5 1.00(17) . . . . ?
Cl1 Pd1 N1 C5 -97.83(17) 4_575 . . . ?
N3 Pd1 N1 C5 162.91(18) . . . . ?
N1 Pd1 N2 C8 137.84(6) 4_575 . . . ?
N1 Pd1 N2 C8 -137.84(6) . . . . ?
Cl1 Pd1 N2 C8 47.436(19) . . . . ?
Cl1 Pd1 N2 C8 -47.436(19) 4_575 . . . ?
N3 Pd1 N2 C8 180.000(1) . . . . ?
N1 Pd1 N2 C6 17.67(17) 4_575 . . 4_575 ?
N1 Pd1 N2 C6 101.98(18) . . . 4_575 ?
Cl1 Pd1 N2 C6 -72.74(17) . . . 4_575 ?
Cl1 Pd1 N2 C6 -167.61(16) 4_575 . . 4_575 ?
N3 Pd1 N2 C6 59.82(17) . . . 4_575 ?
N1 Pd1 N2 C6 -101.98(18) 4_575 . . . ?
N1 Pd1 N2 C6 -17.67(17) . . . . ?
Cl1 Pd1 N2 C6 167.61(16) . . . . ?
Cl1 Pd1 N2 C6 72.74(17) 4_575 . . . ?
N3 Pd1 N2 C6 -59.82(17) . . . . ?
C5 N1 C1 C2 2.3(4) . . . . ?
Pd1 N1 C1 C2 165.4(2) . . . . ?
C5 N1 C1 C7 179.9(2) . . . . ?
Pd1 N1 C1 C7 -17.0(3) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C7 C1 C2 C3 -177.9(3) . . . . ?
C10 O1 C3 C2 8.9(5) . . . . ?
C10A O1 C3 C2 -158.3(7) . . . . ?
C10 O1 C3 C4 -168.7(4) . . . . ?
C10A O1 C3 C4 24.1(8) . . . . ?
C1 C2 C3 O1 -178.3(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
O1 C3 C4 C5 177.9(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 N1 C5 C4 -2.8(4) . . . . ?
Pd1 N1 C5 C4 -165.89(18) . . . . ?
C1 N1 C5 C6 -179.9(2) . . . . ?
Pd1 N1 C5 C6 17.0(3) . . . . ?
C3 C4 C5 N1 1.5(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C8 N2 C6 C5 152.8(3) . . . . ?
C6 N2 C6 C5 -82.1(3) 4_575 . . . ?
Pd1 N2 C6 C5 30.5(2) . . . . ?
N1 C5 C6 N2 -33.8(3) . . . . ?
C4 C5 C6 N2 149.2(2) . . . . ?
C9 N3 C7 C1 -154.9(2) . . . . ?
C7 N3 C7 C1 81.4(3) 4_575 . . . ?
Pd1 N3 C7 C1 -30.1(2) . . . . ?
N1 C1 C7 N3 33.7(3) . . . . ?
C2 C1 C7 N3 -148.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.081
_iucr_refine_instruction_details 
; 
TITL lm5112/lt/FT-022112-MeOPdIIICl2 in P2(1)/m 
CELL 0.71073 8.0151 9.9646 16.2762 90 102.854 90 
ZERR 2 0.0007 0.001 0.0016 0 0.004 0 
LATT 1 
SYMM -X,0.5+Y,-Z 
SFAC C H N O Cl Pd 
UNIT 40 54 10 12 6 2 
SIZE 0.081 0.135 0.336 
TEMP -173.0 
  
OMIT 0 3 2 
OMIT -1 1 4 
OMIT 0 3 1 
OMIT 1 2 1 
OMIT 4 0 2 
OMIT 1 3 1 
OMIT -1 2 3 
OMIT 2 1 3 
OMIT -3.0 
  
SADI 0.04 O4 O2 O4 O3 
SADI Cl2 O4B Cl2 O4 Cl2 O3A Cl2 O2 Cl2 O4A Cl2 O2A Cl2 O3 
SADI 0.005 O1 C10 O1 C10A 
dfix 0.980 0.003 c8 h8a c8 h8b c9 h9a c9 h9b 
dfix 1.600 0.008 h8a h8b h9a h9b 
EADP C10A C10 
EADP O3A O3 
EADP O4 O4A O4B 
EADP O2 O2A 
delu cl2 > o4b 
  
SUMP 1.00 0.001 1.0 5 1.0 6 1.0 7 
  
L.S. 10 
PLAN 5 
wpdb -2 
list 4 
bond $h 
htab 
conf 
more 2 
LIST 4 
fmap 2 
acta 
  
WGHT    0.026400    1.809600 
FVAR       0.18512   0.71588   0.29311   0.30009   0.46067   0.46037   0.07915 
PD1   6    0.515277    0.750000    0.661882    10.50000    0.01660    0.01254 = 
         0.01606    0.00000    0.00514    0.00000 
CL1   5    0.659128    0.918021    0.609460    11.00000    0.02801    0.02106 = 
         0.02794    0.00476    0.01018   -0.00445 
O1    4    0.043948    0.426910    0.826632    11.00000    0.03133    0.06025 = 
         0.06242    0.02045    0.01794   -0.01700 
N3    3    0.666301    0.750000    0.800258    10.50000    0.01551    0.01876 = 
         0.02090    0.00000    0.00345    0.00000 
N1    3    0.377377    0.617376    0.711099    11.00000    0.01723    0.01583 = 
         0.02167    0.00136    0.00543   -0.00065 
N2    3    0.265987    0.750000    0.559406    10.50000    0.02861    0.01570 = 
         0.02148    0.00000   -0.00162    0.00000 
C1    1    0.427956    0.588114    0.793471    11.00000    0.02132    0.02470 = 
         0.02401    0.00500    0.00589   -0.00150 
C2    1    0.320268    0.522441    0.834963    11.00000    0.03012    0.03572 = 
         0.03277    0.01295    0.01127   -0.00089 
AFIX  43 
H2    2    0.356390    0.501128    0.893103    11.00000   -1.20000 
AFIX   0 
C3    1    0.157931    0.487963    0.790241    11.00000    0.02284    0.02792 = 
         0.05550    0.01551    0.01725    0.00103 
C4    1    0.106167    0.521270    0.705197    11.00000    0.01623    0.02086 = 
         0.05255    0.00595    0.00570   -0.00060 
AFIX  43 
H4    2   -0.005071    0.498230    0.674153    11.00000   -1.20000 
AFIX   0 
C5    1    0.218078    0.587716    0.667050    11.00000    0.02075    0.01374 = 
         0.03147    0.00011    0.00234    0.00096 
C6    1    0.177975    0.625555    0.575538    11.00000    0.02939    0.02081 = 
         0.02996    0.00083   -0.00339   -0.00559 
AFIX  23 
H6A   2    0.212663    0.551323    0.542502    11.00000   -1.20000 
H6B   2    0.052856    0.637995    0.556061    11.00000   -1.20000 
AFIX   0 
C7    1    0.608388    0.626176    0.835036    11.00000    0.02656    0.03368 = 
         0.02584    0.01285    0.00002   -0.00688 
AFIX  23 
H7A   2    0.616434    0.638625    0.896139    11.00000   -1.20000 
H7B   2    0.685871    0.551683    0.828164    11.00000   -1.20000 
AFIX   0 
C8    1    0.294166    0.750000    0.472820    10.50000    0.05345    0.02473 = 
         0.01886    0.00000    0.00195    0.00000 
H8A   2    0.182700    0.750000    0.433040    10.50000   -1.50000 
H8B   2    0.360828    0.671976    0.462354    11.00000   -1.50000 
C9    1    0.853586    0.750000    0.813623    10.50000    0.01810    0.02392 = 
         0.03563    0.00000    0.00299    0.00000 
H9A   2    0.916776    0.750000    0.872554    10.50000   -1.50000 
H9B   2    0.884051    0.669598    0.785555    11.00000   -1.50000 
PART   1 
C10   1    0.084856    0.414291    0.918599    21.00000    0.05935    0.07372 = 
         0.05941    0.01697    0.03353   -0.02527 
AFIX 137 
H10A  2    0.186108    0.357286    0.936343    21.00000   -1.50000 
H10B  2   -0.012255    0.373780    0.936882    21.00000   -1.50000 
H10C  2    0.108082    0.503366    0.944102    21.00000   -1.50000 
AFIX   0 
PART  -2 
C10A  1   -0.097155    0.351032    0.772765   -21.00000    0.05935    0.07372 = 
         0.05941    0.01697    0.03353   -0.02527 
AFIX 137 
H10D  2   -0.180875    0.413869    0.740576   -21.00000   -1.50000 
H10E  2   -0.152805    0.294663    0.808148   -21.00000   -1.50000 
H10F  2   -0.051477    0.294181    0.733803   -21.00000   -1.50000 
AFIX   0 
PART   0 
N1S   3   -0.831198    0.250000    0.581211    10.50000    0.05469    0.05099 = 
         0.06112    0.00000    0.00558    0.00000 
C1S   1   -0.700472    0.250000    0.627257    10.50000    0.05303    0.03111 = 
         0.03450    0.00000    0.01908    0.00000 
C2S   1   -0.533452    0.250000    0.686000    10.50000    0.06524    0.02952 = 
         0.04707    0.00000    0.01690    0.00000 
AFIX  33 
part -1 
H2SA  2   -0.467914    0.328639    0.675364    10.50000   -1.50000 
H2SB  2   -0.471123    0.168135    0.678066    10.50000   -1.50000 
H2SC  2   -0.549343    0.253226    0.743951    10.50000   -1.50000 
AFIX   0 
part 0 
CL2   5    0.642967    0.250000    0.965012    10.50000    0.02562    0.02118 = 
         0.03018    0.00000    0.01363    0.00000 
PART   1 
O2    4    0.791575    0.250000    1.035021    30.50000    0.04477    0.01626 = 
         0.04332    0.00000   -0.00081    0.00000 
O3    4    0.470016    0.250000    0.980749    40.50000    0.03127    0.04464 = 
         0.04578    0.00000    0.02213    0.00000 
O4    4    0.643835    0.386948    0.949918    51.00000    0.04778    0.03548 = 
         0.06714    0.02015    0.01505    0.00381 
PART -2 
O2A   4    0.785085    0.295783    1.029562   -30.50000    0.04477    0.01626 = 
         0.04332    0.00000   -0.00081    0.00000 
O3A   4    0.494504    0.304619    0.989265   -40.50000    0.03127    0.04464 = 
         0.04578    0.00000    0.02213    0.00000 
O4A   4    0.656957    0.327732    0.891324    61.00000    0.04778    0.03548 = 
         0.06714    0.02015    0.01505    0.00381 
PART   3 
O4B   4    0.657526    0.250000    0.881408    71.00000    0.04778    0.03548 = 
         0.06714    0.02015    0.01505    0.00381 
PART   0 
  
HKLF 4 
  
REM  lm5112/lt/FT-022112-MeOPdIIICl2 in P2(1)/m 
REM R1 =  0.0269 for   2693 Fo > 4sig(Fo)  and  0.0349 for all   3087 data 
REM    207 parameters refined using     43 restraints 
  
END 
  
WGHT      0.0264      1.8096 
REM Highest difference peak  0.813,  deepest hole -0.570,  1-sigma level  0.081 
Q1    1   0.6591  0.3877  0.9167  11.00000  0.05    0.81 
Q2    1   0.6124  0.3816  0.9846  11.00000  0.05    0.72 
Q3    1  -0.8644  0.2500  0.5263  10.50000  0.05    0.60 
Q4    1   0.6615  0.2910  0.8877  11.00000  0.05    0.60 
Q5    1   0.0810  0.3642  0.8153  11.00000  0.05    0.53 
  
;
####################################################################### 
# 
# 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_l17312
_database_code_depnum_ccdc_archive 'CCDC 1583176'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C19 H27 Cl N4 O2 Pd, Cl O4'
_chemical_formula_sum            'C19 H27 Cl2 N4 O6 Pd'
_chemical_formula_weight         584.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.1464(6)
_cell_length_b                   15.0961(7)
_cell_length_c                   13.8150(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.078(2)
_cell_angle_gamma                90.00
_cell_volume                     2312.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      no
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_process_details   'sadabs v2008/1'

_exptl_special_details           
; 
All H atoms were added in their calculated positions 
and were treated using appropriate riding models. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31754
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.54
_reflns_number_total             5326
_reflns_number_gt                4553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0133P)²+8.2142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5326
_refine_ls_number_parameters     307
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.35881(2) 0.132195(19) 0.24685(2) 0.02005(8) Uani 1 1 d . . .
Cl1 Cl 0.20442(11) 0.03121(8) 0.16145(11) 0.0460(3) Uani 1 1 d . . .
O1 O 0.7018(2) 0.44463(19) 0.3726(2) 0.0289(6) Uani 1 1 d . . .
O2 O 0.3793(2) 0.42888(19) -0.0465(2) 0.0289(6) Uani 1 1 d . . .
Cl2 Cl 0.69817(9) 0.79340(7) 0.37645(8) 0.0317(2) Uani 1 1 d DU . .
O3 O 0.7804(4) 0.7296(3) 0.4472(4) 0.0358(11) Uani 0.797(5) 1 d PDU A 1
O4 O 0.6447(5) 0.7591(4) 0.2712(4) 0.0466(17) Uani 0.797(5) 1 d PDU A 1
O5 O 0.7738(4) 0.8691(3) 0.3747(3) 0.0442(11) Uani 0.797(5) 1 d PDU A 1
O6 O 0.6114(4) 0.8203(4) 0.4127(3) 0.0441(12) Uani 0.797(5) 1 d PDU A 1
O3' O 0.7852(19) 0.7258(14) 0.4108(16) 0.0358(11) Uani 0.203(5) 1 d PDU A 2
O4' O 0.625(2) 0.791(2) 0.2645(12) 0.0466(17) Uani 0.203(5) 1 d PDU A 2
O5' O 0.7197(15) 0.8809(8) 0.4195(13) 0.0442(11) Uani 0.203(5) 1 d PDU A 2
O6' O 0.6020(13) 0.7627(12) 0.4137(14) 0.0441(12) Uani 0.203(5) 1 d PDU A 2
N1 N 0.4896(3) 0.2250(2) 0.3226(2) 0.0201(6) Uani 1 1 d . . .
N2 N 0.3319(3) 0.2165(2) 0.1155(2) 0.0207(6) Uani 1 1 d . . .
N3 N 0.2440(3) 0.2439(2) 0.2709(3) 0.0242(7) Uani 1 1 d . . .
N4 N 0.5118(3) 0.0876(2) 0.1958(3) 0.0217(7) Uani 1 1 d . . .
C1 C 0.4031(4) 0.0607(3) 0.3829(4) 0.0366(10) Uani 1 1 d . . .
H1A H 0.3308 0.0512 0.3964 0.055 Uiso 1 1 calc R . .
H1B H 0.4633 0.0932 0.4424 0.055 Uiso 1 1 calc R . .
H1C H 0.4364 0.0033 0.3752 0.055 Uiso 1 1 calc R . .
C2 C 0.5912(3) 0.2224(3) 0.3073(3) 0.0207(7) Uani 1 1 d . . .
C3 C 0.6633(3) 0.2959(3) 0.3255(3) 0.0227(8) Uani 1 1 d . . .
H3 H 0.7360 0.2936 0.3153 0.027 Uiso 1 1 calc R . .
C4 C 0.6288(3) 0.3740(3) 0.3590(3) 0.0223(7) Uani 1 1 d . . .
C5 C 0.5218(3) 0.3764(3) 0.3726(3) 0.0256(8) Uani 1 1 d . . .
H5 H 0.4966 0.4289 0.3955 0.031 Uiso 1 1 calc R . .
C6 C 0.4530(3) 0.3001(3) 0.3518(3) 0.0234(8) Uani 1 1 d . . .
C7 C 0.3335(4) 0.2951(3) 0.3598(4) 0.0306(9) Uani 1 1 d . . .
H7A H 0.3445 0.2668 0.4278 0.037 Uiso 1 1 calc R . .
H7B H 0.3025 0.3558 0.3595 0.037 Uiso 1 1 calc R . .
C8 C 0.1942(4) 0.2942(3) 0.1705(4) 0.0349(10) Uani 1 1 d . . .
H8A H 0.1803 0.3562 0.1859 0.042 Uiso 1 1 calc R . .
H8B H 0.1153 0.2685 0.1240 0.042 Uiso 1 1 calc R . .
C9 C 0.2758(3) 0.2938(3) 0.1126(3) 0.0266(8) Uani 1 1 d . . .
C10 C 0.2923(3) 0.3652(3) 0.0586(3) 0.0274(8) Uani 1 1 d . . .
H10 H 0.2515 0.4194 0.0561 0.033 Uiso 1 1 calc R . .
C11 C 0.3702(3) 0.3570(3) 0.0073(3) 0.0230(8) Uani 1 1 d . . .
C12 C 0.4322(3) 0.2784(3) 0.0150(3) 0.0215(8) Uani 1 1 d . . .
H12 H 0.4875 0.2721 -0.0172 0.026 Uiso 1 1 calc R . .
C13 C 0.4110(3) 0.2096(2) 0.0713(3) 0.0194(7) Uani 1 1 d . . .
C14 C 0.4726(3) 0.1213(2) 0.0859(3) 0.0222(8) Uani 1 1 d . . .
H14A H 0.4166 0.0781 0.0361 0.027 Uiso 1 1 calc R . .
H14B H 0.5437 0.1268 0.0686 0.027 Uiso 1 1 calc R . .
C15 C 0.6195(3) 0.1344(3) 0.2706(3) 0.0250(8) Uani 1 1 d . . .
H15A H 0.6756 0.1444 0.2360 0.030 Uiso 1 1 calc R . .
H15B H 0.6611 0.0961 0.3332 0.030 Uiso 1 1 calc R . .
C16 C 0.1447(4) 0.2149(3) 0.2999(4) 0.0329(10) Uani 1 1 d . . .
H16A H 0.0889 0.1771 0.2436 0.049 Uiso 1 1 calc R . .
H16B H 0.1015 0.2670 0.3086 0.049 Uiso 1 1 calc R . .
H16C H 0.1782 0.1816 0.3665 0.049 Uiso 1 1 calc R . .
C17 C 0.5350(4) -0.0085(3) 0.1983(4) 0.0330(10) Uani 1 1 d . . .
H17A H 0.5632 -0.0300 0.2714 0.050 Uiso 1 1 calc R . .
H17B H 0.5969 -0.0200 0.1714 0.050 Uiso 1 1 calc R . .
H17C H 0.4605 -0.0393 0.1538 0.050 Uiso 1 1 calc R . .
C18 C 0.6621(4) 0.5287(3) 0.3959(4) 0.0359(10) Uani 1 1 d . . .
H18A H 0.5817 0.5422 0.3416 0.054 Uiso 1 1 calc R . .
H18B H 0.7187 0.5751 0.3964 0.054 Uiso 1 1 calc R . .
H18C H 0.6588 0.5259 0.4656 0.054 Uiso 1 1 calc R . .
C19 C 0.4551(4) 0.4230(3) -0.1033(3) 0.0337(10) Uani 1 1 d . . .
H19A H 0.4290 0.3732 -0.1531 0.051 Uiso 1 1 calc R . .
H19B H 0.5389 0.4138 -0.0531 0.051 Uiso 1 1 calc R . .
H19C H 0.4493 0.4781 -0.1427 0.051 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.040(4) . ?
Pd1 N1 2.055(3) . ?
Pd1 N2 2.130(3) . ?
Pd1 N3 2.297(3) . ?
Pd1 Cl1 2.3298(11) . ?
Pd1 N4 2.340(3) . ?
O1 C4 1.351(4) . ?
O1 C18 1.440(5) . ?
O2 C11 1.345(5) . ?
O2 C19 1.436(5) . ?
Cl2 O6 1.399(4) . ?
Cl2 O3' 1.405(13) . ?
Cl2 O4 1.426(4) . ?
Cl2 O5' 1.428(11) . ?
Cl2 O4' 1.436(13) . ?
Cl2 O3 1.443(4) . ?
Cl2 O5 1.473(4) . ?
Cl2 O6' 1.529(12) . ?
N1 C2 1.334(5) . ?
N1 C6 1.339(5) . ?
N2 C13 1.336(5) . ?
N2 C9 1.343(5) . ?
N3 C8 1.477(5) . ?
N3 C16 1.482(5) . ?
N3 C7 1.483(5) . ?
N4 C15 1.475(5) . ?
N4 C17 1.475(5) . ?
N4 C14 1.483(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.373(5) . ?
C2 C15 1.511(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.507(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.371(6) . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.502(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag




C1 Pd1 N1 91.89(16) . . ?
C1 Pd1 N2 172.90(16) . . ?
N1 Pd1 N2 81.09(12) . . ?
C1 Pd1 N3 101.68(16) . . ?
N1 Pd1 N3 79.35(12) . . ?
N2 Pd1 N3 78.10(12) . . ?
C1 Pd1 Cl1 88.59(14) . . ?
N1 Pd1 Cl1 177.55(9) . . ?
N2 Pd1 Cl1 98.47(9) . . ?
N3 Pd1 Cl1 98.20(8) . . ?
C1 Pd1 N4 100.50(15) . . ?
N1 Pd1 N4 78.80(11) . . ?
N2 Pd1 N4 77.28(11) . . ?
N3 Pd1 N4 149.19(11) . . ?
Cl1 Pd1 N4 103.48(8) . . ?
C4 O1 C18 117.8(3) . . ?
C11 O2 C19 117.9(3) . . ?
O6 Cl2 O3' 131.5(9) . . ?
O6 Cl2 O4 112.0(3) . . ?
O3' Cl2 O4 92.7(9) . . ?
O6 Cl2 O5' 67.6(8) . . ?
O3' Cl2 O5' 123.2(13) . . ?
O4 Cl2 O5' 133.7(7) . . ?
O6 Cl2 O4' 99.5(12) . . ?
O3' Cl2 O4' 113.5(13) . . ?
O5' Cl2 O4' 113.3(14) . . ?
O6 Cl2 O3 111.4(3) . . ?
O4 Cl2 O3 110.4(3) . . ?
O5' Cl2 O3 112.1(7) . . ?
O4' Cl2 O3 132.0(11) . . ?
O6 Cl2 O5 110.3(3) . . ?
O3' Cl2 O5 100.5(11) . . ?
O4 Cl2 O5 107.0(4) . . ?
O4' Cl2 O5 96.6(15) . . ?
O3 Cl2 O5 105.4(3) . . ?
O3' Cl2 O6' 103.8(12) . . ?
O4 Cl2 O6' 98.1(7) . . ?
O5' Cl2 O6' 100.1(10) . . ?
O4' Cl2 O6' 97.6(16) . . ?
O3 Cl2 O6' 89.0(7) . . ?
O5 Cl2 O6' 144.0(7) . . ?
C2 N1 C6 121.0(3) . . ?
C2 N1 Pd1 118.1(3) . . ?
C6 N1 Pd1 116.6(2) . . ?
C13 N2 C9 120.3(3) . . ?
C13 N2 Pd1 117.0(2) . . ?
C9 N2 Pd1 116.3(3) . . ?
C8 N3 C16 109.8(3) . . ?
C8 N3 C7 113.0(3) . . ?
C16 N3 C7 109.4(3) . . ?
C8 N3 Pd1 106.4(2) . . ?
C16 N3 Pd1 115.6(3) . . ?
C7 N3 Pd1 102.7(2) . . ?
C15 N4 C17 110.4(3) . . ?
C15 N4 C14 112.1(3) . . ?
C17 N4 C14 109.9(3) . . ?
C15 N4 Pd1 103.7(2) . . ?
C17 N4 Pd1 116.3(2) . . ?
C14 N4 Pd1 104.3(2) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.6(3) . . ?
N1 C2 C15 115.5(3) . . ?
C3 C2 C15 123.8(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O1 C4 C5 123.9(4) . . ?
O1 C4 C3 116.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N1 C6 C5 121.4(3) . . ?
N1 C6 C7 115.5(3) . . ?
C5 C6 C7 123.2(3) . . ?
N3 C7 C6 111.6(3) . . ?
N3 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 113.0(3) . . ?
N3 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 121.0(4) . . ?
N2 C9 C8 115.0(4) . . ?
C10 C9 C8 124.0(4) . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
O2 C11 C12 124.6(4) . . ?
O2 C11 C10 115.7(3) . . ?
C12 C11 C10 119.7(4) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N2 C13 C12 122.1(3) . . ?
N2 C13 C14 114.8(3) . . ?
C12 C13 C14 123.1(3) . . ?
N4 C14 C13 112.1(3) . . ?
N4 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 C2 113.4(3) . . ?
N4 C15 H15A 108.9 . . ?
C2 C15 H15A 108.9 . . ?
N4 C15 H15B 108.9 . . ?
C2 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag




C1 Pd1 N1 C2 103.2(3) . . . . ?
N2 Pd1 N1 C2 -75.8(3) . . . . ?
N3 Pd1 N1 C2 -155.2(3) . . . . ?
N4 Pd1 N1 C2 2.9(3) . . . . ?
C1 Pd1 N1 C6 -99.7(3) . . . . ?
N2 Pd1 N1 C6 81.3(3) . . . . ?
N3 Pd1 N1 C6 1.8(3) . . . . ?
N4 Pd1 N1 C6 160.0(3) . . . . ?
N1 Pd1 N2 C13 77.2(3) . . . . ?
N3 Pd1 N2 C13 158.1(3) . . . . ?
Cl1 Pd1 N2 C13 -105.2(3) . . . . ?
N4 Pd1 N2 C13 -3.2(3) . . . . ?
N1 Pd1 N2 C9 -74.9(3) . . . . ?
N3 Pd1 N2 C9 6.0(3) . . . . ?
Cl1 Pd1 N2 C9 102.7(3) . . . . ?
N4 Pd1 N2 C9 -155.3(3) . . . . ?
C1 Pd1 N3 C8 -173.3(3) . . . . ?
N1 Pd1 N3 C8 97.0(3) . . . . ?
N2 Pd1 N3 C8 14.0(3) . . . . ?
Cl1 Pd1 N3 C8 -83.0(3) . . . . ?
N4 Pd1 N3 C8 51.5(4) . . . . ?
C1 Pd1 N3 C16 -51.1(3) . . . . ?
N1 Pd1 N3 C16 -140.9(3) . . . . ?
N2 Pd1 N3 C16 136.1(3) . . . . ?
Cl1 Pd1 N3 C16 39.1(3) . . . . ?
N4 Pd1 N3 C16 173.6(3) . . . . ?
C1 Pd1 N3 C7 67.9(3) . . . . ?
N1 Pd1 N3 C7 -21.9(2) . . . . ?
N2 Pd1 N3 C7 -104.9(2) . . . . ?
Cl1 Pd1 N3 C7 158.1(2) . . . . ?
N4 Pd1 N3 C7 -67.4(3) . . . . ?
C1 Pd1 N4 C15 -74.2(3) . . . . ?
N1 Pd1 N4 C15 15.7(2) . . . . ?
N2 Pd1 N4 C15 98.9(2) . . . . ?
N3 Pd1 N4 C15 61.3(3) . . . . ?
Cl1 Pd1 N4 C15 -165.3(2) . . . . ?
C1 Pd1 N4 C17 47.2(3) . . . . ?
N1 Pd1 N4 C17 137.1(3) . . . . ?
N2 Pd1 N4 C17 -139.7(3) . . . . ?
N3 Pd1 N4 C17 -177.4(3) . . . . ?
Cl1 Pd1 N4 C17 -43.9(3) . . . . ?
C1 Pd1 N4 C14 168.4(2) . . . . ?
N1 Pd1 N4 C14 -101.8(2) . . . . ?
N2 Pd1 N4 C14 -18.5(2) . . . . ?
N3 Pd1 N4 C14 -56.2(3) . . . . ?
Cl1 Pd1 N4 C14 77.3(2) . . . . ?
C6 N1 C2 C3 2.7(5) . . . . ?
Pd1 N1 C2 C3 158.7(3) . . . . ?
C6 N1 C2 C15 -177.8(3) . . . . ?
Pd1 N1 C2 C15 -21.8(4) . . . . ?
N1 C2 C3 C4 -0.7(6) . . . . ?
C15 C2 C3 C4 179.9(3) . . . . ?
C18 O1 C4 C5 -4.2(5) . . . . ?
C18 O1 C4 C3 173.3(3) . . . . ?
C2 C3 C4 O1 -178.2(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
O1 C4 C5 C6 177.4(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C2 N1 C6 C5 -3.4(6) . . . . ?
Pd1 N1 C6 C5 -159.8(3) . . . . ?
C2 N1 C6 C7 176.4(4) . . . . ?
Pd1 N1 C6 C7 20.1(4) . . . . ?
C4 C5 C6 N1 2.1(6) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
C8 N3 C7 C6 -76.4(4) . . . . ?
C16 N3 C7 C6 161.0(4) . . . . ?
Pd1 N3 C7 C6 37.7(4) . . . . ?
N1 C6 C7 N3 -41.5(5) . . . . ?
C5 C6 C7 N3 138.4(4) . . . . ?
C16 N3 C8 C9 -156.4(4) . . . . ?
C7 N3 C8 C9 81.3(4) . . . . ?
Pd1 N3 C8 C9 -30.6(4) . . . . ?
C13 N2 C9 C10 4.3(6) . . . . ?
Pd1 N2 C9 C10 155.5(3) . . . . ?
C13 N2 C9 C8 -176.7(3) . . . . ?
Pd1 N2 C9 C8 -25.6(4) . . . . ?
N3 C8 C9 N2 39.0(5) . . . . ?
N3 C8 C9 C10 -142.1(4) . . . . ?
N2 C9 C10 C11 -0.9(6) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C19 O2 C11 C12 2.4(5) . . . . ?
C19 O2 C11 C10 -178.1(3) . . . . ?
C9 C10 C11 O2 178.2(3) . . . . ?
C9 C10 C11 C12 -2.3(6) . . . . ?
O2 C11 C12 C13 -178.5(3) . . . . ?
C10 C11 C12 C13 2.1(5) . . . . ?
C9 N2 C13 C12 -4.6(5) . . . . ?
Pd1 N2 C13 C12 -155.6(3) . . . . ?
C9 N2 C13 C14 176.5(3) . . . . ?
Pd1 N2 C13 C14 25.5(4) . . . . ?
C11 C12 C13 N2 1.4(5) . . . . ?
C11 C12 C13 C14 -179.8(3) . . . . ?
C15 N4 C14 C13 -75.0(4) . . . . ?
C17 N4 C14 C13 161.9(3) . . . . ?
Pd1 N4 C14 C13 36.6(3) . . . . ?
N2 C13 C14 N4 -43.7(4) . . . . ?
C12 C13 C14 N4 137.4(3) . . . . ?
C17 N4 C15 C2 -156.0(3) . . . . ?
C14 N4 C15 C2 81.3(4) . . . . ?
Pd1 N4 C15 C2 -30.6(4) . . . . ?
N1 C2 C15 N4 37.2(5) . . . . ?
C3 C2 C15 N4 -143.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7B Cl1 0.99 2.66 3.590(5) 156.4 2
C15 H15B O2 0.99 2.52 3.278(5) 133.5 4_666
C18 H18B O3 0.98 2.46 3.307(7) 144.1 .
C18 H18C Cl1 0.98 2.67 3.606(5) 158.9 4_666
C19 H19A O4 0.98 2.50 3.480(7) 175.7 3_665

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.100
_iucr_refine_instruction_details 
; 
  
TITL lm17312/lt/FT-081312-MeON4PdMeCl in P2(1)/n 
CELL 0.71073  12.1464  15.0961  13.8150  90.000 114.078  90.000 
ZERR    4.00   0.0006   0.0007   0.0007   0.000   0.002   0.000 
LATT  1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C H N O CL PD 
UNIT 76 108 16 24 8 4 
TEMP -173.0 
SIZE 0.187 0.293 0.346 
  
EQIV $1 0.5-X,0.5+Y,0.5-Z 
EQIV $2 0.5+X,0.5-Y,0.5+Z 
EQIV $3 1-X,1-Y,-Z 
HTAB  C7 Cl1_$1 
HTAB  C15 O2_$2 
HTAB  C18 O3 
HTAB  C18 Cl1_$2 
HTAB  C19 O4_$3 
  
SADI 0.04 O3 O4 O5 O6 O5' O6' O3' O4' 
SADI Cl2 O3 Cl2 O4 Cl2 O5 Cl2 O6 Cl2 O5' Cl2 O6' Cl2 O3' Cl2 O4' 
delu cl2 o3 o4 o5 o6 O3' O4' o5' o6' 
EADP O5 O5' 
EADP O6 O6' 
EADP O3 O3' 
EADP O4 O4' 
  
omit -9   8   4 
OMIT -3.0 
L.S. 10 
PLAN 5 
wpdb -2 
list 4 
bond $h 
htab 
conf 
more 2 
fmap 2 
acta 
  
WGHT    0.013300    8.214200 
FVAR       0.09303   0.79686 
PD1   6    0.358811    0.132195    0.246849    11.00000    0.01851    0.01731 = 
         0.02548   -0.00163    0.01014   -0.00186 
CL1   5    0.204415    0.031206    0.161452    11.00000    0.03690    0.04135 = 
         0.06192   -0.02384    0.02236   -0.01804 
O1    4    0.701815    0.444633    0.372646    11.00000    0.02286    0.03157 = 
         0.03220    0.00099    0.01121   -0.01126 
O2    4    0.379286    0.428875   -0.046514    11.00000    0.02601    0.02633 = 
         0.02944    0.00391    0.00638   -0.00055 
CL2   5    0.698167    0.793404    0.376447    11.00000    0.03103    0.03086 = 
         0.02994   -0.00582    0.00917    0.00086 
PART   1 
O3    4    0.780357    0.729630    0.447174    21.00000    0.03117    0.02993 = 
         0.05140   -0.00434    0.02215    0.00604 
O4    4    0.644719    0.759079    0.271249    21.00000    0.02597    0.08161 = 
         0.03658   -0.02813    0.01711   -0.02235 
O5    4    0.773824    0.869139    0.374668    21.00000    0.04275    0.03032 = 
         0.04498   -0.00078    0.00299   -0.00923 
O6    4    0.611406    0.820276    0.412705    21.00000    0.03624    0.06039 = 
         0.03608   -0.00743    0.01513    0.02211 
PART   2 
O3'   4    0.785156    0.725755    0.410810   -21.00000    0.03117    0.02993 = 
         0.05140   -0.00434    0.02215    0.00604 
O4'   4    0.624825    0.791429    0.264540   -21.00000    0.02597    0.08161 = 
         0.03658   -0.02813    0.01711   -0.02235 
O5'   4    0.719658    0.880924    0.419476   -21.00000    0.04275    0.03032 = 
         0.04498   -0.00078    0.00299   -0.00923 
O6'   4    0.601982    0.762667    0.413748   -21.00000    0.03624    0.06039 = 
         0.03608   -0.00743    0.01513    0.02211 
PART   0 
N1    3    0.489623    0.224970    0.322626    11.00000    0.01841    0.02132 = 
         0.02083   -0.00013    0.00840   -0.00165 
N2    3    0.331885    0.216473    0.115452    11.00000    0.01435    0.02514 = 
         0.02105    0.00090    0.00557    0.00352 
N3    3    0.243962    0.243855    0.270887    11.00000    0.01767    0.02620 = 
         0.03185   -0.00364    0.01327   -0.00341 
N4    3    0.511820    0.087561    0.195792    11.00000    0.01822    0.01935 = 
         0.02573    0.00002    0.00702    0.00362 
C1    1    0.403066    0.060698    0.382888    11.00000    0.04529    0.03838 = 
         0.03025    0.00961    0.01963    0.00092 
AFIX 137 
H1A   2    0.330789    0.051231    0.396446    11.00000   -1.50000 
H1B   2    0.463291    0.093203    0.442351    11.00000   -1.50000 
H1C   2    0.436378    0.003312    0.375219    11.00000   -1.50000 
AFIX   0 
C2    1    0.591183    0.222363    0.307330    11.00000    0.01495    0.02478 = 
         0.01822    0.00173    0.00264    0.00289 
C3    1    0.663335    0.295949    0.325485    11.00000    0.01159    0.03234 = 
         0.02131    0.00203    0.00372   -0.00044 
AFIX  43 
H3    2    0.736022    0.293629    0.315256    11.00000   -1.20000 
AFIX   0 
C4    1    0.628789    0.373952    0.359033    11.00000    0.01880    0.02690 = 
         0.01833    0.00176    0.00451   -0.00574 
C5    1    0.521840    0.376395    0.372592    11.00000    0.02583    0.02713 = 
         0.02631   -0.00614    0.01300   -0.00408 
AFIX  43 
H5    2    0.496605    0.428948    0.395488    11.00000   -1.20000 
AFIX   0 
C6    1    0.452950    0.300079    0.351810    11.00000    0.01915    0.02664 = 
         0.02703   -0.00423    0.01203   -0.00267 
C7    1    0.333467    0.295113    0.359830    11.00000    0.02760    0.02968 = 
         0.04287   -0.01477    0.02278   -0.01056 
AFIX  23 
H7A   2    0.344522    0.266787    0.427816    11.00000   -1.20000 
H7B   2    0.302490    0.355820    0.359513    11.00000   -1.20000 
AFIX   0 
C8    1    0.194219    0.294187    0.170543    11.00000    0.02633    0.03888 = 
         0.04408    0.00978    0.01913    0.01634 
AFIX  23 
H8A   2    0.180279    0.356214    0.185941    11.00000   -1.20000 
H8B   2    0.115308    0.268480    0.123965    11.00000   -1.20000 
AFIX   0 
C9    1    0.275834    0.293774    0.112579    11.00000    0.01978    0.03210 = 
         0.02702    0.00244    0.00847    0.00806 
C10   1    0.292326    0.365205    0.058617    11.00000    0.02482    0.02590 = 
         0.02698    0.00343    0.00590    0.01031 
AFIX  43 
H10   2    0.251532    0.419420    0.056097    11.00000   -1.20000 
AFIX   0 
C11   1    0.370189    0.357004    0.007309    11.00000    0.01788    0.02439 = 
         0.01913    0.00073   -0.00012   -0.00106 
C12   1    0.432236    0.278430    0.015048    11.00000    0.01388    0.02756 = 
         0.01951   -0.00130    0.00308    0.00109 
AFIX  43 
H12   2    0.487499    0.272055   -0.017209    11.00000   -1.20000 
AFIX   0 
C13   1    0.411032    0.209609    0.071287    11.00000    0.01053    0.02662 = 
         0.01653   -0.00452    0.00098    0.00124 
C14   1    0.472579    0.121262    0.085900    11.00000    0.02087    0.02402 = 
         0.02271   -0.00260    0.00992    0.00457 
AFIX  23 
H14A  2    0.416583    0.078053    0.036056    11.00000   -1.20000 
H14B  2    0.543741    0.126783    0.068579    11.00000   -1.20000 
AFIX   0 
C15   1    0.619532    0.134354    0.270577    11.00000    0.01670    0.02794 = 
         0.02746   -0.00189    0.00603    0.00603 
AFIX  23 
H15A  2    0.675614    0.144370    0.236023    11.00000   -1.20000 
H15B  2    0.661118    0.096135    0.333211    11.00000   -1.20000 
AFIX   0 
C16   1    0.144732    0.214941    0.299851    11.00000    0.02373    0.03937 = 
         0.04343   -0.01005    0.02179   -0.01032 
AFIX 137 
H16A  2    0.088910    0.177084    0.243592    11.00000   -1.50000 
H16B  2    0.101470    0.267001    0.308623    11.00000   -1.50000 
H16C  2    0.178205    0.181621    0.366488    11.00000   -1.50000 
AFIX   0 
C17   1    0.535033   -0.008514    0.198299    11.00000    0.03786    0.02200 = 
         0.04274    0.00220    0.02005    0.00886 
AFIX 137 
H17A  2    0.563191   -0.030048    0.271388    11.00000   -1.50000 
H17B  2    0.596858   -0.019971    0.171360    11.00000   -1.50000 
H17C  2    0.460470   -0.039346    0.153815    11.00000   -1.50000 
AFIX   0 
C18   1    0.662094    0.528678    0.395901    11.00000    0.04455    0.02564 = 
         0.04141   -0.00349    0.02144   -0.01116 
AFIX 137 
H18A  2    0.581693    0.542232    0.341617    11.00000   -1.50000 
H18B  2    0.718720    0.575089    0.396363    11.00000   -1.50000 
H18C  2    0.658829    0.525928    0.465555    11.00000   -1.50000 
AFIX   0 
C19   1    0.455142    0.423024   -0.103339    11.00000    0.03528    0.03595 = 
         0.02882    0.00145    0.01189   -0.00974 
AFIX 137 
H19A  2    0.428977    0.373199   -0.153056    11.00000   -1.50000 
H19B  2    0.538901    0.413768   -0.053063    11.00000   -1.50000 
H19C  2    0.449301    0.478114   -0.142667    11.00000   -1.50000 
  
HKLF 4 
  
REM  lm17312/lt/FT-081312-MeON4PdMeCl in P2(1)/n 
REM R1 =  0.0420 for   4553 Fo > 4sig(Fo)  and  0.0522 for all   5326 data 
REM    307 parameters refined using     54 restraints 
  
END 
  
WGHT      0.0085      8.1344 
REM Highest difference peak  0.605,  deepest hole -0.785,  1-sigma level  0.100 
Q1    1   0.1980  0.1079  0.2660  11.00000  0.05    0.60 
Q2    1   0.5976  0.7218  0.4033  11.00000  0.05    0.59 
Q3    1   0.6836  0.8555  0.4333  11.00000  0.05    0.54 
Q4    1   0.4367  0.1348  0.3064  11.00000  0.05    0.52 
Q5    1   0.4000  0.0828  0.3352  11.00000  0.05    0.50 
  
;

####################################################################### 
# 
# 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_l24010t4
_database_code_depnum_ccdc_archive 'CCDC 1583175'
_audit_update_record             
;
2017-10-31 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 Cl2 N4 Pd, Cl O4'
_chemical_formula_sum            'C16 H20 Cl3 N4 O4 Pd'
_chemical_formula_weight         545.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.0665(17)
_cell_length_b                   11.2092(17)
_cell_length_c                   14.860(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.331(6)
_cell_angle_gamma                90.00
_cell_volume                     1977.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4317
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      no
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_process_details   'twinabs v2008/2'

_exptl_special_details           
; 
All H atoms were added in their calculated positions 
and were treated using appropriate riding models. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65700
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.54
_reflns_number_total             3674
_reflns_number_gt                2873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0788P)²+52.6785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71469(7) 0.65068(7) 0.23006(5) 0.0125(3) Uani 1 1 d . . .
Cl1 Cl 0.8050(2) 0.7379(2) 0.36355(18) 0.0186(6) Uani 1 1 d . . .
Cl2 Cl 0.5397(2) 0.6554(2) 0.27432(17) 0.0164(5) Uani 1 1 d . . .
Cl3 Cl 0.8567(2) 0.1529(2) 0.09630(17) 0.0152(5) Uani 1 1 d . . .
O1 O 0.8814(7) 0.2762(7) 0.0775(5) 0.0203(12) Uani 1 1 d . . .
O2 O 0.9324(7) 0.0751(7) 0.0595(5) 0.0214(17) Uani 1 1 d . . .
O3 O 0.7425(6) 0.1266(6) 0.0536(5) 0.0203(12) Uani 1 1 d . . .
O4 O 0.8703(7) 0.1363(7) 0.1931(5) 0.0231(18) Uani 1 1 d . . .
N1 N 0.6532(7) 0.5749(7) 0.1072(6) 0.0122(13) Uani 1 1 d . . .
N2 N 0.8597(7) 0.6421(7) 0.1827(6) 0.0122(13) Uani 1 1 d . . .
N3 N 0.6951(7) 0.8166(8) 0.1364(6) 0.0153(13) Uani 1 1 d . . .
N4 N 0.7628(7) 0.4542(8) 0.2644(6) 0.0153(13) Uani 1 1 d . . .
C1 C 0.6655(8) 0.4542(10) 0.1021(7) 0.015(2) Uani 1 1 d . . .
C2 C 0.6509(9) 0.4029(10) 0.0168(7) 0.017(2) Uani 1 1 d . . .
H2 H 0.6579 0.3189 0.0113 0.021 Uiso 1 1 calc R . .
C3 C 0.6261(9) 0.4725(11) -0.0609(7) 0.020(2) Uani 1 1 d . . .
H3 H 0.6165 0.4364 -0.1197 0.024 Uiso 1 1 calc R . .
C4 C 0.6153(9) 0.5955(10) -0.0532(8) 0.018(2) Uani 1 1 d . . .
H4 H 0.5973 0.6445 -0.1060 0.022 Uiso 1 1 calc R . .
C5 C 0.6317(8) 0.6438(10) 0.0334(7) 0.014(2) Uani 1 1 d . . .
C6 C 0.6201(10) 0.7758(9) 0.0526(8) 0.020(2) Uani 1 1 d . . .
H6A H 0.6368 0.8221 0.0000 0.024 Uiso 1 1 calc R . .
H6B H 0.5411 0.7926 0.0584 0.024 Uiso 1 1 calc R . .
C7 C 0.8116(9) 0.8396(9) 0.1240(7) 0.016(2) Uani 1 1 d . . .
H7A H 0.8478 0.8944 0.1727 0.019 Uiso 1 1 calc R . .
H7B H 0.8098 0.8801 0.0645 0.019 Uiso 1 1 calc R . .
C8 C 0.8817(9) 0.7283(9) 0.1264(7) 0.0150(16) Uani 1 1 d . . .
C9 C 0.9667(9) 0.7153(9) 0.0780(7) 0.0150(16) Uani 1 1 d . . .
H9 H 0.9845 0.7777 0.0397 0.018 Uiso 1 1 calc R . .
C10 C 1.0271(9) 0.6087(10) 0.0858(7) 0.016(2) Uani 1 1 d . . .
H10 H 1.0874 0.5985 0.0532 0.019 Uiso 1 1 calc R . .
C11 C 0.9998(9) 0.5182(9) 0.1403(7) 0.015(2) Uani 1 1 d . . .
H11 H 1.0391 0.4444 0.1437 0.018 Uiso 1 1 calc R . .
C12 C 0.9152(8) 0.5355(9) 0.1899(7) 0.011(2) Uani 1 1 d . . .
C13 C 0.8827(9) 0.4493(10) 0.2573(7) 0.016(2) Uani 1 1 d . . .
H13A H 0.9009 0.3675 0.2394 0.019 Uiso 1 1 calc R . .
H13B H 0.9285 0.4658 0.3182 0.019 Uiso 1 1 calc R . .
C14 C 0.6871(9) 0.3885(9) 0.1900(7) 0.015(2) Uani 1 1 d . . .
H14A H 0.7215 0.3105 0.1805 0.018 Uiso 1 1 calc R . .
H14B H 0.6143 0.3730 0.2098 0.018 Uiso 1 1 calc R . .
C15 C 0.6465(10) 0.9210(10) 0.1756(8) 0.0224(18) Uani 1 1 d . . .
H15A H 0.6967 0.9458 0.2318 0.034 Uiso 1 1 calc R . .
H15B H 0.5726 0.8999 0.1896 0.034 Uiso 1 1 calc R . .
H15C H 0.6379 0.9867 0.1313 0.034 Uiso 1 1 calc R . .
C16 C 0.7460(11) 0.4145(10) 0.3549(8) 0.0224(18) Uani 1 1 d . . .
H16A H 0.7720 0.3320 0.3650 0.034 Uiso 1 1 calc R . .
H16B H 0.6658 0.4191 0.3584 0.034 Uiso 1 1 calc R . .
H16C H 0.7890 0.4661 0.4020 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.002(8) . ?
Pd1 N1 2.029(8) . ?
Pd1 Cl1 2.303(3) . ?
Pd1 N3 2.310(9) . ?
Pd1 N4 2.311(9) . ?
Pd1 Cl2 2.322(3) . ?
Cl3 O4 1.430(8) . ?
Cl3 O2 1.440(8) . ?
Cl3 O3 1.441(8) . ?
Cl3 O1 1.451(8) . ?
N1 C5 1.329(13) . ?
N1 C1 1.365(14) . ?
N2 C8 1.335(13) . ?
N2 C12 1.365(13) . ?
N3 C7 1.473(14) . ?
N3 C6 1.474(14) . ?
N3 C15 1.475(14) . ?
N4 C16 1.464(14) . ?
N4 C13 1.471(14) . ?
N4 C14 1.496(13) . ?
C1 C2 1.373(15) . ?
C1 C14 1.481(14) . ?
C2 C3 1.382(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.518(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.505(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.362(15) . ?
C9 C10 1.393(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.493(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 82.3(3) . . ?
N2 Pd1 Cl1 90.8(2) . . ?
N1 Pd1 Cl1 173.1(3) . . ?
N2 Pd1 N3 80.1(3) . . ?
N1 Pd1 N3 79.3(3) . . ?
Cl1 Pd1 N3 99.1(2) . . ?
N2 Pd1 N4 80.3(3) . . ?
N1 Pd1 N4 80.6(3) . . ?
Cl1 Pd1 N4 98.8(2) . . ?
N3 Pd1 N4 153.5(3) . . ?
N2 Pd1 Cl2 175.7(2) . . ?
N1 Pd1 Cl2 93.4(3) . . ?
Cl1 Pd1 Cl2 93.45(9) . . ?
N3 Pd1 Cl2 98.7(2) . . ?
N4 Pd1 Cl2 99.5(2) . . ?
O4 Cl3 O2 109.7(5) . . ?
O4 Cl3 O3 110.1(5) . . ?
O2 Cl3 O3 109.3(5) . . ?
O4 Cl3 O1 109.1(5) . . ?
O2 Cl3 O1 109.7(5) . . ?
O3 Cl3 O1 108.8(5) . . ?
C5 N1 C1 122.5(9) . . ?
C5 N1 Pd1 119.0(7) . . ?
C1 N1 Pd1 116.1(7) . . ?
C8 N2 C12 122.2(9) . . ?
C8 N2 Pd1 118.0(7) . . ?
C12 N2 Pd1 117.5(7) . . ?
C7 N3 C6 113.8(9) . . ?
C7 N3 C15 111.5(8) . . ?
C6 N3 C15 110.6(9) . . ?
C7 N3 Pd1 102.7(6) . . ?
C6 N3 Pd1 103.9(6) . . ?
C15 N3 Pd1 114.0(7) . . ?
C16 N4 C13 110.8(9) . . ?
C16 N4 C14 111.3(8) . . ?
C13 N4 C14 114.0(8) . . ?
C16 N4 Pd1 114.9(7) . . ?
C13 N4 Pd1 103.3(6) . . ?
C14 N4 Pd1 102.1(6) . . ?
N1 C1 C2 118.0(10) . . ?
N1 C1 C14 116.5(9) . . ?
C2 C1 C14 125.4(10) . . ?
C1 C2 C3 120.5(11) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 120.0(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.8(10) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 121.1(10) . . ?
N1 C5 C6 115.0(9) . . ?
C4 C5 C6 123.8(10) . . ?
N3 C6 C5 113.4(9) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C8 113.4(8) . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C9 120.5(10) . . ?
N2 C8 C7 116.2(9) . . ?
C9 C8 C7 123.3(9) . . ?
C8 C9 C10 118.6(10) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.3(10) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(10) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 118.8(10) . . ?
N2 C12 C13 115.8(9) . . ?
C11 C12 C13 125.3(10) . . ?
N4 C13 C12 113.9(9) . . ?
N4 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C1 C14 N4 113.3(9) . . ?
C1 C14 H14A 108.9 . . ?
N4 C14 H14A 108.9 . . ?
C1 C14 H14B 108.9 . . ?
N4 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Pd1 N1 C5 -80.5(8) . . . . ?
N3 Pd1 N1 C5 0.9(8) . . . . ?
N4 Pd1 N1 C5 -161.9(8) . . . . ?
Cl2 Pd1 N1 C5 99.1(8) . . . . ?
N2 Pd1 N1 C1 82.3(8) . . . . ?
N3 Pd1 N1 C1 163.6(8) . . . . ?
N4 Pd1 N1 C1 0.9(7) . . . . ?
Cl2 Pd1 N1 C1 -98.1(7) . . . . ?
N1 Pd1 N2 C8 82.4(8) . . . . ?
Cl1 Pd1 N2 C8 -97.1(7) . . . . ?
N3 Pd1 N2 C8 2.0(7) . . . . ?
N4 Pd1 N2 C8 164.1(8) . . . . ?
N1 Pd1 N2 C12 -80.9(7) . . . . ?
Cl1 Pd1 N2 C12 99.6(7) . . . . ?
N3 Pd1 N2 C12 -161.2(7) . . . . ?
N4 Pd1 N2 C12 0.8(7) . . . . ?
N2 Pd1 N3 C7 -18.4(6) . . . . ?
N1 Pd1 N3 C7 -102.3(7) . . . . ?
Cl1 Pd1 N3 C7 70.8(6) . . . . ?
N4 Pd1 N3 C7 -61.3(10) . . . . ?
Cl2 Pd1 N3 C7 165.8(6) . . . . ?
N2 Pd1 N3 C6 100.4(7) . . . . ?
N1 Pd1 N3 C6 16.5(7) . . . . ?
Cl1 Pd1 N3 C6 -170.3(6) . . . . ?
N4 Pd1 N3 C6 57.6(10) . . . . ?
Cl2 Pd1 N3 C6 -75.4(7) . . . . ?
N2 Pd1 N3 C15 -139.1(8) . . . . ?
N1 Pd1 N3 C15 136.9(8) . . . . ?
Cl1 Pd1 N3 C15 -49.9(7) . . . . ?
N4 Pd1 N3 C15 178.0(7) . . . . ?
Cl2 Pd1 N3 C15 45.1(7) . . . . ?
N2 Pd1 N4 C16 136.9(8) . . . . ?
N1 Pd1 N4 C16 -139.4(8) . . . . ?
Cl1 Pd1 N4 C16 47.6(8) . . . . ?
N3 Pd1 N4 C16 179.7(7) . . . . ?
Cl2 Pd1 N4 C16 -47.5(8) . . . . ?
N2 Pd1 N4 C13 16.1(6) . . . . ?
N1 Pd1 N4 C13 99.8(6) . . . . ?
Cl1 Pd1 N4 C13 -73.3(6) . . . . ?
N3 Pd1 N4 C13 58.9(10) . . . . ?
Cl2 Pd1 N4 C13 -168.3(6) . . . . ?
N2 Pd1 N4 C14 -102.5(6) . . . . ?
N1 Pd1 N4 C14 -18.8(6) . . . . ?
Cl1 Pd1 N4 C14 168.2(6) . . . . ?
N3 Pd1 N4 C14 -59.7(10) . . . . ?
Cl2 Pd1 N4 C14 73.2(6) . . . . ?
C5 N1 C1 C2 -2.4(15) . . . . ?
Pd1 N1 C1 C2 -164.5(7) . . . . ?
C5 N1 C1 C14 -178.8(9) . . . . ?
Pd1 N1 C1 C14 19.1(12) . . . . ?
N1 C1 C2 C3 1.0(16) . . . . ?
C14 C1 C2 C3 177.0(10) . . . . ?
C1 C2 C3 C4 -0.3(17) . . . . ?
C2 C3 C4 C5 0.9(16) . . . . ?
C1 N1 C5 C4 3.1(16) . . . . ?
Pd1 N1 C5 C4 164.7(8) . . . . ?
C1 N1 C5 C6 179.7(10) . . . . ?
Pd1 N1 C5 C6 -18.7(12) . . . . ?
C3 C4 C5 N1 -2.3(15) . . . . ?
C3 C4 C5 C6 -178.5(10) . . . . ?
C7 N3 C6 C5 80.7(11) . . . . ?
C15 N3 C6 C5 -152.9(9) . . . . ?
Pd1 N3 C6 C5 -30.2(10) . . . . ?
N1 C5 C6 N3 34.7(14) . . . . ?
C4 C5 C6 N3 -148.9(10) . . . . ?
C6 N3 C7 C8 -80.4(11) . . . . ?
C15 N3 C7 C8 153.6(9) . . . . ?
Pd1 N3 C7 C8 31.2(9) . . . . ?
C12 N2 C8 C9 -4.4(15) . . . . ?
Pd1 N2 C8 C9 -166.8(8) . . . . ?
C12 N2 C8 C7 178.4(9) . . . . ?
Pd1 N2 C8 C7 15.9(12) . . . . ?
N3 C7 C8 N2 -34.1(13) . . . . ?
N3 C7 C8 C9 148.7(10) . . . . ?
N2 C8 C9 C10 2.4(15) . . . . ?
C7 C8 C9 C10 179.5(10) . . . . ?
C8 C9 C10 C11 0.9(15) . . . . ?
C9 C10 C11 C12 -2.4(15) . . . . ?
C8 N2 C12 C11 2.8(14) . . . . ?
Pd1 N2 C12 C11 165.4(7) . . . . ?
C8 N2 C12 C13 178.7(9) . . . . ?
Pd1 N2 C12 C13 -18.7(11) . . . . ?
C10 C11 C12 N2 0.6(14) . . . . ?
C10 C11 C12 C13 -174.9(10) . . . . ?
C16 N4 C13 C12 -153.4(9) . . . . ?
C14 N4 C13 C12 80.1(11) . . . . ?
Pd1 N4 C13 C12 -29.8(9) . . . . ?
N2 C12 C13 N4 34.6(12) . . . . ?
C11 C12 C13 N4 -149.7(10) . . . . ?
N1 C1 C14 N4 -38.0(13) . . . . ?
C2 C1 C14 N4 145.8(10) . . . . ?
C16 N4 C14 C1 156.7(9) . . . . ?
C13 N4 C14 C1 -77.1(11) . . . . ?
Pd1 N4 C14 C1 33.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.982
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.248
