# 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_02
_database_code_depnum_ccdc_archive 'CCDC 1553847'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H49 Cl2 N3 Pd'
_chemical_formula_sum            'C36 H49 Cl2 N3 Pd'
_chemical_formula_weight         701.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7929(8)
_cell_length_b                   12.4800(6)
_cell_length_c                   13.3567(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.630(7)
_cell_angle_gamma                90
_cell_volume                     1778.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1941
_cell_measurement_theta_min      3.1020
_cell_measurement_theta_max      28.9670

_exptl_crystal_description       paralleliped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8218
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         29.297
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6767
_reflns_number_gt                5784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.841
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;

_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6767
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.26196(4) 0.24254(4) -0.34280(3) 0.01744(11) Uani 1 1 d . . . . .
Cl1 Cl -0.09119(16) 0.20246(12) -0.42020(12) 0.0236(4) Uani 1 1 d . . . . .
Cl2 Cl -0.42316(17) 0.27027(13) -0.25142(13) 0.0326(5) Uani 1 1 d . . . . .
N1 N -0.1217(5) 0.1977(4) -0.1340(4) 0.0174(12) Uani 1 1 d . . . . .
N2 N -0.0680(5) 0.3473(4) -0.1935(4) 0.0169(12) Uani 1 1 d . . . . .
N3 N -0.3904(5) 0.2130(4) -0.4837(4) 0.0219(13) Uani 1 1 d . . . . .
C1 C -0.1461(6) 0.2623(5) -0.2167(4) 0.01744(11) Uani 1 1 d . . . . .
C2 C -0.0315(6) 0.2420(8) -0.0627(4) 0.0235(13) Uani 1 1 d . . . . .
H2A H 0.0004 0.2119 -0.0005 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0031(6) 0.3367(5) -0.0983(5) 0.0201(14) Uani 1 1 d . . . . .
H3A H 0.0619 0.3847 -0.0661 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0598(7) 0.4424(5) -0.2555(5) 0.0163(15) Uani 1 1 d . . . . .
C5 C -0.1519(7) 0.5227(5) -0.2548(5) 0.0199(15) Uani 1 1 d . . . . .
C6 C -0.1395(7) 0.6137(5) -0.3102(5) 0.0256(17) Uani 1 1 d . . . . .
H6A H -0.1987 0.6680 -0.3114 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0405(8) 0.6265(5) -0.3644(5) 0.0317(19) Uani 1 1 d . . . . .
H7A H -0.0330 0.6895 -0.4003 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0464(8) 0.5462(5) -0.3651(5) 0.0290(18) Uani 1 1 d . . . . .
H8A H 0.1106 0.5548 -0.4038 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0411(7) 0.4521(5) -0.3096(5) 0.0216(15) Uani 1 1 d . . . . .
C10 C -0.2580(7) 0.5125(5) -0.1906(5) 0.0234(16) Uani 1 1 d . . . . .
H10A H -0.2676 0.4365 -0.1749 0.028 Uiso 1 1 calc R U . . .
C11 C -0.2197(8) 0.5725(6) -0.0909(6) 0.039(2) Uani 1 1 d . . . . .
H11A H -0.1391 0.5475 -0.0593 0.059 Uiso 1 1 calc R U . . .
H11B H -0.2805 0.5597 -0.0467 0.059 Uiso 1 1 calc R U . . .
H11C H -0.2153 0.6479 -0.1042 0.059 Uiso 1 1 calc R U . . .
C12 C -0.3833(7) 0.5535(6) -0.2440(6) 0.042(2) Uani 1 1 d . . . . .
H12A H -0.4031 0.5189 -0.3086 0.062 Uiso 1 1 calc R U . . .
H12B H -0.3785 0.6295 -0.2536 0.062 Uiso 1 1 calc R U . . .
H12C H -0.4474 0.5379 -0.2035 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1426(7) 0.3678(5) -0.3068(5) 0.0244(16) Uani 1 1 d . . . . .
H13A H 0.1098 0.3005 -0.2835 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2586(7) 0.3988(6) -0.2321(6) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.2364 0.4056 -0.1654 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2909 0.4658 -0.2522 0.065 Uiso 1 1 calc R U . . .
H14C H 0.3215 0.3443 -0.2317 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1797(7) 0.3481(5) -0.4122(5) 0.0305(17) Uani 1 1 d . . . . .
H15A H 0.1060 0.3331 -0.4598 0.046 Uiso 1 1 calc R U . . .
H15B H 0.2360 0.2882 -0.4090 0.046 Uiso 1 1 calc R U . . .
H15C H 0.2204 0.4107 -0.4334 0.046 Uiso 1 1 calc R U . . .
C16 C -0.1864(7) 0.0968(5) -0.1185(5) 0.0214(15) Uani 1 1 d . . . . .
C17 C -0.1518(7) 0.0049(5) -0.1656(5) 0.0230(16) Uani 1 1 d . . . . .
C18 C -0.2136(8) -0.0891(6) -0.1450(6) 0.0303(19) Uani 1 1 d . . . . .
H18A H -0.1958 -0.1525 -0.1766 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2988(8) -0.0903(6) -0.0799(6) 0.036(2) Uani 1 1 d . . . . .
H19A H -0.3369 -0.1545 -0.0668 0.043 Uiso 1 1 calc R U . . .
C20 C -0.3298(7) 0.0017(6) -0.0330(6) 0.0316(18) Uani 1 1 d . . . . .
H20A H -0.3892 -0.0010 0.0107 0.038 Uiso 1 1 calc R U . . .
C21 C -0.2723(8) 0.1006(5) -0.0505(5) 0.0308(18) Uani 1 1 d . . . . .
C22 C -0.0515(8) 0.0017(5) -0.2317(5) 0.0254(18) Uani 1 1 d . . . . .
H22A H -0.0388 0.0750 -0.2545 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0853(9) -0.0684(7) -0.3257(6) 0.055(3) Uani 1 1 d . . . . .
H23A H -0.0180 -0.0669 -0.3653 0.082 Uiso 1 1 calc R U . . .
H23B H -0.1604 -0.0416 -0.3656 0.082 Uiso 1 1 calc R U . . .
H23C H -0.0989 -0.1407 -0.3054 0.082 Uiso 1 1 calc R U . . .
C24 C 0.0714(9) -0.0365(9) -0.1715(7) 0.075(3) Uani 1 1 d . . . . .
H24A H 0.0980 0.0130 -0.1176 0.113 Uiso 1 1 calc R U . . .
H24B H 0.1341 -0.0406 -0.2153 0.113 Uiso 1 1 calc R U . . .
H24C H 0.0598 -0.1061 -0.1437 0.113 Uiso 1 1 calc R U . . .
C25 C -0.3015(8) 0.1984(6) 0.0079(6) 0.040(2) Uani 1 1 d . . . . .
H25A H -0.2679 0.2606 -0.0238 0.048 Uiso 1 1 calc R U . . .
C26 C -0.4440(9) 0.2167(7) 0.0037(7) 0.071(3) Uani 1 1 d . . . . .
H26A H -0.4580 0.2843 0.0345 0.106 Uiso 1 1 calc R U . . .
H26B H -0.4787 0.1602 0.0396 0.106 Uiso 1 1 calc R U . . .
H26C H -0.4837 0.2170 -0.0656 0.106 Uiso 1 1 calc R U . . .
C27 C -0.2352(10) 0.1934(6) 0.1181(6) 0.056(3) Uani 1 1 d . . . . .
H27A H -0.1469 0.1832 0.1187 0.085 Uiso 1 1 calc R U . . .
H27B H -0.2682 0.1346 0.1522 0.085 Uiso 1 1 calc R U . . .
H27C H -0.2490 0.2591 0.1520 0.085 Uiso 1 1 calc R U . . .
C28 C -0.5160(6) 0.2607(7) -0.4883(5) 0.042(2) Uani 1 1 d . . . . .
H28A H -0.5694 0.2348 -0.5474 0.064 Uiso 1 1 calc R U . . .
H28B H -0.5098 0.3373 -0.4918 0.064 Uiso 1 1 calc R U . . .
H28C H -0.5508 0.2411 -0.4288 0.064 Uiso 1 1 calc R U . . .
C29 C -0.4055(8) 0.0942(5) -0.4781(6) 0.036(2) Uani 1 1 d . . . . .
H29A H -0.4659 0.0705 -0.5338 0.055 Uiso 1 1 calc R U . . .
H29B H -0.4337 0.0757 -0.4155 0.055 Uiso 1 1 calc R U . . .
H29C H -0.3264 0.0601 -0.4813 0.055 Uiso 1 1 calc R U . . .
C30 C -0.3437(6) 0.2357(7) -0.5819(4) 0.0290(15) Uani 1 1 d . . . . .
H30A H -0.2600 0.2062 -0.5779 0.035 Uiso 1 1 calc R U . . .
H30B H -0.3969 0.1977 -0.6354 0.035 Uiso 1 1 calc R U . . .
C31 C -0.3393(7) 0.3512(5) -0.6119(5) 0.0259(16) Uani 1 1 d . . . . .
C32 C -0.2515(7) 0.4214(5) -0.5619(5) 0.0295(17) Uani 1 1 d . . . . .
H32A H -0.1964 0.3982 -0.5058 0.035 Uiso 1 1 calc R U . . .
C33 C -0.2457(8) 0.5262(6) -0.5956(6) 0.0345(19) Uani 1 1 d . . . . .
H33A H -0.1860 0.5726 -0.5620 0.041 Uiso 1 1 calc R U . . .
C34 C -0.3271(8) 0.5623(6) -0.6780(6) 0.038(2) Uani 1 1 d . . . . .
H34A H -0.3228 0.6327 -0.7000 0.045 Uiso 1 1 calc R U . . .
C35 C -0.4150(8) 0.4930(6) -0.7275(6) 0.040(2) Uani 1 1 d . . . . .
H35A H -0.4702 0.5167 -0.7833 0.048 Uiso 1 1 calc R U . . .
C36 C -0.4216(7) 0.3886(6) -0.6948(5) 0.0339(19) Uani 1 1 d . . . . .
H36A H -0.4818 0.3426 -0.7285 0.041 Uiso 1 1 calc R U . . .


_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 1.957(6) . ?
Pd1 N3 2.194(5) . ?
Pd1 Cl2 2.2965(18) . ?
Pd1 Cl1 2.2995(17) . ?
N1 C1 1.361(7) . ?
N1 C2 1.372(8) . ?
N1 C16 1.469(8) . ?
N2 C1 1.361(7) . ?
N2 C3 1.389(8) . ?
N2 C4 1.458(8) . ?
N3 C28 1.474(8) . ?
N3 C29 1.495(7) . ?
N3 C30 1.501(7) . ?
C2 C3 1.347(10) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C9 1.400(9) . ?
C4 C5 1.413(9) . ?
C5 C6 1.374(9) . ?
C5 C10 1.535(9) . ?
C6 C7 1.387(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(9) . ?
C8 H8A 0.9300 . ?
C9 C13 1.515(9) . ?
C10 C12 1.520(10) . ?
C10 C11 1.529(9) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.529(10) . ?
C13 C15 1.540(9) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.386(9) . ?
C16 C21 1.392(9) . ?
C17 C18 1.397(9) . ?
C17 C22 1.497(10) . ?
C18 C19 1.357(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.418(9) . ?
C20 H20A 0.9300 . ?
C21 C25 1.507(10) . ?
C22 C24 1.521(11) . ?
C22 C23 1.529(10) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.537(10) . ?
C25 C26 1.548(11) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.499(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.385(9) . ?
C31 C36 1.392(9) . ?
C32 C33 1.388(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.378(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(10) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?

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 N3 177.6(2) . . ?
C1 Pd1 Cl2 87.74(18) . . ?
N3 Pd1 Cl2 92.85(15) . . ?
C1 Pd1 Cl1 87.86(18) . . ?
N3 Pd1 Cl1 91.35(15) . . ?
Cl2 Pd1 Cl1 173.71(7) . . ?
C1 N1 C2 110.8(5) . . ?
C1 N1 C16 125.7(5) . . ?
C2 N1 C16 123.4(6) . . ?
C1 N2 C3 111.9(5) . . ?
C1 N2 C4 126.4(5) . . ?
C3 N2 C4 121.7(5) . . ?
C28 N3 C29 107.2(6) . . ?
C28 N3 C30 108.3(5) . . ?
C29 N3 C30 106.5(5) . . ?
C28 N3 Pd1 115.3(4) . . ?
C29 N3 Pd1 100.5(4) . . ?
C30 N3 Pd1 117.8(4) . . ?
N2 C1 N1 103.8(5) . . ?
N2 C1 Pd1 126.0(4) . . ?
N1 C1 Pd1 130.2(4) . . ?
C3 C2 N1 108.3(5) . . ?
C3 C2 H2A 125.8 . . ?
N1 C2 H2A 125.8 . . ?
C2 C3 N2 105.2(5) . . ?
C2 C3 H3A 127.4 . . ?
N2 C3 H3A 127.4 . . ?
C9 C4 C5 123.0(6) . . ?
C9 C4 N2 118.9(6) . . ?
C5 C4 N2 118.1(6) . . ?
C6 C5 C4 117.2(7) . . ?
C6 C5 C10 120.7(6) . . ?
C4 C5 C10 122.0(6) . . ?
C5 C6 C7 121.5(7) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 121.9(7) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C8 C9 C4 116.4(7) . . ?
C8 C9 C13 120.7(6) . . ?
C4 C9 C13 122.8(6) . . ?
C12 C10 C11 110.5(6) . . ?
C12 C10 C5 113.3(6) . . ?
C11 C10 C5 108.6(6) . . ?
C12 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C5 C10 H10A 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.0(5) . . ?
C9 C13 C15 112.0(6) . . ?
C14 C13 C15 109.7(6) . . ?
C9 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C15 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 125.1(6) . . ?
C17 C16 N1 118.7(6) . . ?
C21 C16 N1 116.1(6) . . ?
C16 C17 C18 115.9(7) . . ?
C16 C17 C22 123.8(6) . . ?
C18 C17 C22 120.2(6) . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 115.4(6) . . ?
C16 C21 C25 125.2(7) . . ?
C20 C21 C25 119.3(7) . . ?
C17 C22 C24 110.3(6) . . ?
C17 C22 C23 113.2(7) . . ?
C24 C22 C23 109.7(7) . . ?
C17 C22 H22A 107.8 . . ?
C24 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.0(6) . . ?
C21 C25 C26 112.6(7) . . ?
C27 C25 C26 111.0(7) . . ?
C21 C25 H25A 107.3 . . ?
C27 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 116.3(6) . . ?
C31 C30 H30A 108.2 . . ?
N3 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N3 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C36 118.7(6) . . ?
C32 C31 C30 121.8(6) . . ?
C36 C31 C30 119.5(6) . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.8(7) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?

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
C3 N2 C1 N1 -0.4(7) . . . . ?
C4 N2 C1 N1 -177.7(6) . . . . ?
C3 N2 C1 Pd1 -179.4(4) . . . . ?
C4 N2 C1 Pd1 3.3(9) . . . . ?
C2 N1 C1 N2 0.0(7) . . . . ?
C16 N1 C1 N2 176.8(5) . . . . ?
C2 N1 C1 Pd1 179.0(5) . . . . ?
C16 N1 C1 Pd1 -4.3(9) . . . . ?
C1 N1 C2 C3 0.4(8) . . . . ?
C16 N1 C2 C3 -176.4(6) . . . . ?
N1 C2 C3 N2 -0.6(7) . . . . ?
C1 N2 C3 C2 0.7(7) . . . . ?
C4 N2 C3 C2 178.1(6) . . . . ?
C1 N2 C4 C9 -103.7(8) . . . . ?
C3 N2 C4 C9 79.3(8) . . . . ?
C1 N2 C4 C5 78.8(8) . . . . ?
C3 N2 C4 C5 -98.2(8) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
N2 C4 C5 C6 177.2(6) . . . . ?
C9 C4 C5 C10 -176.8(6) . . . . ?
N2 C4 C5 C10 0.5(10) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
C10 C5 C6 C7 176.6(7) . . . . ?
C5 C6 C7 C8 1.3(12) . . . . ?
C6 C7 C8 C9 -2.3(12) . . . . ?
C7 C8 C9 C4 2.0(11) . . . . ?
C7 C8 C9 C13 -176.3(7) . . . . ?
C5 C4 C9 C8 -0.8(10) . . . . ?
N2 C4 C9 C8 -178.1(6) . . . . ?
C5 C4 C9 C13 177.5(6) . . . . ?
N2 C4 C9 C13 0.2(10) . . . . ?
C6 C5 C10 C12 42.6(9) . . . . ?
C4 C5 C10 C12 -140.8(7) . . . . ?
C6 C5 C10 C11 -80.5(8) . . . . ?
C4 C5 C10 C11 96.1(8) . . . . ?
C8 C9 C13 C14 79.7(8) . . . . ?
C4 C9 C13 C14 -98.5(8) . . . . ?
C8 C9 C13 C15 -43.2(9) . . . . ?
C4 C9 C13 C15 138.5(7) . . . . ?
C1 N1 C16 C17 79.9(8) . . . . ?
C2 N1 C16 C17 -103.7(8) . . . . ?
C1 N1 C16 C21 -104.7(7) . . . . ?
C2 N1 C16 C21 71.7(9) . . . . ?
C21 C16 C17 C18 2.8(11) . . . . ?
N1 C16 C17 C18 177.8(6) . . . . ?
C21 C16 C17 C22 -174.8(7) . . . . ?
N1 C16 C17 C22 0.2(10) . . . . ?
C16 C17 C18 C19 -2.2(11) . . . . ?
C22 C17 C18 C19 175.4(7) . . . . ?
C17 C18 C19 C20 1.3(13) . . . . ?
C18 C19 C20 C21 -0.7(12) . . . . ?
C17 C16 C21 C20 -2.3(11) . . . . ?
N1 C16 C21 C20 -177.3(6) . . . . ?
C17 C16 C21 C25 174.2(7) . . . . ?
N1 C16 C21 C25 -0.9(11) . . . . ?
C19 C20 C21 C16 1.1(11) . . . . ?
C19 C20 C21 C25 -175.6(7) . . . . ?
C16 C17 C22 C24 97.3(9) . . . . ?
C18 C17 C22 C24 -80.2(9) . . . . ?
C16 C17 C22 C23 -139.3(7) . . . . ?
C18 C17 C22 C23 43.2(10) . . . . ?
C16 C21 C25 C27 -101.8(9) . . . . ?
C20 C21 C25 C27 74.6(9) . . . . ?
C16 C21 C25 C26 133.1(8) . . . . ?
C20 C21 C25 C26 -50.6(9) . . . . ?
C28 N3 C30 C31 56.3(7) . . . . ?
C29 N3 C30 C31 171.3(6) . . . . ?
Pd1 N3 C30 C31 -76.8(6) . . . . ?
N3 C30 C31 C32 71.6(9) . . . . ?
N3 C30 C31 C36 -111.2(7) . . . . ?
C36 C31 C32 C33 -0.9(11) . . . . ?
C30 C31 C32 C33 176.3(7) . . . . ?
C31 C32 C33 C34 0.6(12) . . . . ?
C32 C33 C34 C35 -0.2(13) . . . . ?
C33 C34 C35 C36 0.1(13) . . . . ?
C34 C35 C36 C31 -0.5(13) . . . . ?
C32 C31 C36 C35 0.9(11) . . . . ?
C30 C31 C36 C35 -176.4(7) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_mo_mt09_0m
_database_code_depnum_ccdc_archive 'CCDC 1553848'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 Cl2 N3 Pd'
_chemical_formula_sum            'C36 H51 Cl2 N3 Pd'
_chemical_formula_weight         703.09

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7760(5)
_cell_length_b                   12.5569(5)
_cell_length_c                   13.3141(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.3808(17)
_cell_angle_gamma                90
_cell_volume                     1782.33(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3832
_cell_measurement_theta_min      6.172
_cell_measurement_theta_max      52.728

_exptl_crystal_description       paralleliped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31750
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.088
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7266
_reflns_number_gt                6804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;

_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.1546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7266
_refine_ls_number_parameters     380
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24015(2) 0.24988(2) 0.15988(2) 0.01375(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41062(7) 0.28981(6) 0.08152(6) 0.02063(18) Uani 1 1 d . . . . .
Cl2 Cl 0.07921(7) 0.22607(7) 0.25320(7) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.4355(2) 0.14817(19) 0.30323(19) 0.0131(5) Uani 1 1 d . . . . .
N2 N 0.3777(2) 0.29712(19) 0.36532(19) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.1103(2) 0.2767(2) 0.0179(2) 0.0228(7) Uani 1 1 d . . . . .
C1 C 0.3582(3) 0.2310(2) 0.2856(2) 0.0123(7) Uani 1 1 d . . . . .
C2 C 0.5054(3) 0.1501(3) 0.4072(2) 0.0217(7) Uani 1 1 d . . . . .
H2A H 0.5950 0.1323 0.4077 0.026 Uiso 1 1 calc R U . . .
H2B H 0.4686 0.1006 0.4526 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4886(3) 0.2651(3) 0.4367(2) 0.0220(8) Uani 1 1 d . . . . .
H3A H 0.4732 0.2711 0.5080 0.026 Uiso 1 1 calc R U . . .
H3B H 0.5628 0.3086 0.4274 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4413(3) 0.0537(2) 0.2425(2) 0.0142(7) Uani 1 1 d . . . . .
C5 C 0.5431(3) 0.0412(2) 0.1898(2) 0.0174(7) Uani 1 1 d . . . . .
C6 C 0.5512(3) -0.0536(3) 0.1359(3) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.6183 -0.0634 0.0978 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4625(4) -0.1331(3) 0.1374(3) 0.0283(8) Uani 1 1 d . . . . .
H7A H 0.4698 -0.1975 0.1012 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3640(3) -0.1193(3) 0.1908(3) 0.0258(8) Uani 1 1 d . . . . .
H8A H 0.3036 -0.1745 0.1906 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3502(3) -0.0263(3) 0.2455(2) 0.0179(7) Uani 1 1 d . . . . .
C10 C 0.6464(3) 0.1239(3) 0.1900(3) 0.0202(7) Uani 1 1 d . . . . .
H10A H 0.6166 0.1920 0.2173 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6778(3) 0.1459(3) 0.0831(3) 0.0270(8) Uani 1 1 d . . . . .
H11A H 0.7445 0.1995 0.0870 0.040 Uiso 1 1 calc R U . . .
H11B H 0.7061 0.0800 0.0543 0.040 Uiso 1 1 calc R U . . .
H11C H 0.6029 0.1724 0.0397 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7663(3) 0.0894(3) 0.2592(3) 0.0358(10) Uani 1 1 d . . . . .
H12A H 0.8312 0.1439 0.2580 0.054 Uiso 1 1 calc R U . . .
H12B H 0.7482 0.0808 0.3288 0.054 Uiso 1 1 calc R U . . .
H12C H 0.7959 0.0216 0.2350 0.054 Uiso 1 1 calc R U . . .
C13 C 0.2432(3) -0.0166(3) 0.3074(3) 0.0204(7) Uani 1 1 d . . . . .
H13A H 0.2379 0.0595 0.3287 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2706(4) -0.0847(3) 0.4035(3) 0.0309(9) Uani 1 1 d . . . . .
H14A H 0.2012 -0.0781 0.4431 0.046 Uiso 1 1 calc R U . . .
H14B H 0.2797 -0.1594 0.3844 0.046 Uiso 1 1 calc R U . . .
H14C H 0.3485 -0.0602 0.4443 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1161(4) -0.0478(3) 0.2474(3) 0.0375(10) Uani 1 1 d . . . . .
H15A H 0.0506 -0.0401 0.2907 0.056 Uiso 1 1 calc R U . . .
H15B H 0.0972 -0.0013 0.1880 0.056 Uiso 1 1 calc R U . . .
H15C H 0.1194 -0.1220 0.2250 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3140(3) 0.3957(2) 0.3813(2) 0.0177(7) Uani 1 1 d . . . . .
C17 C 0.3481(3) 0.4891(3) 0.3339(3) 0.0195(7) Uani 1 1 d . . . . .
C18 C 0.2859(4) 0.5829(3) 0.3546(3) 0.0276(9) Uani 1 1 d . . . . .
H18A H 0.3051 0.6474 0.3228 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1981(4) 0.5840(3) 0.4197(3) 0.0303(9) Uani 1 1 d . . . . .
H19A H 0.1569 0.6486 0.4319 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1695(3) 0.4918(3) 0.4672(3) 0.0272(8) Uani 1 1 d . . . . .
H20A H 0.1093 0.4940 0.5127 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2267(3) 0.3955(3) 0.4503(3) 0.0234(7) Uani 1 1 d . . . . .
C22 C 0.4498(4) 0.4937(3) 0.2678(3) 0.0239(8) Uani 1 1 d . . . . .
H22A H 0.4725 0.4190 0.2519 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4064(4) 0.5512(3) 0.1671(3) 0.0387(10) Uani 1 1 d . . . . .
H23A H 0.4751 0.5525 0.1263 0.058 Uiso 1 1 calc R U . . .
H23B H 0.3344 0.5134 0.1298 0.058 Uiso 1 1 calc R U . . .
H23C H 0.3819 0.6243 0.1809 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5680(4) 0.5482(3) 0.3237(3) 0.0390(10) Uani 1 1 d . . . . .
H24A H 0.6329 0.5503 0.2793 0.059 Uiso 1 1 calc R U . . .
H24B H 0.5473 0.6209 0.3421 0.059 Uiso 1 1 calc R U . . .
H24C H 0.5990 0.5079 0.3854 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2001(4) 0.2977(3) 0.5110(3) 0.0357(10) Uani 1 1 d . . . . .
H25A H 0.2376 0.2347 0.4807 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2638(4) 0.3085(3) 0.6218(3) 0.0459(11) Uani 1 1 d . . . . .
H26A H 0.3535 0.3227 0.6230 0.069 Uiso 1 1 calc R U . . .
H26B H 0.2255 0.3675 0.6544 0.069 Uiso 1 1 calc R U . . .
H26C H 0.2531 0.2422 0.6584 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0611(4) 0.2758(4) 0.5092(4) 0.0568(15) Uani 1 1 d . . . . .
H27A H 0.0505 0.2120 0.5495 0.085 Uiso 1 1 calc R U . . .
H27B H 0.0218 0.3368 0.5379 0.085 Uiso 1 1 calc R U . . .
H27C H 0.0215 0.2643 0.4390 0.085 Uiso 1 1 calc R U . . .
C28 C 0.0922(4) 0.3942(3) 0.0224(3) 0.0344(9) Uani 1 1 d . . . . .
H28A H 0.1734 0.4299 0.0245 0.052 Uiso 1 1 calc R U . . .
H28B H 0.0356 0.4175 -0.0379 0.052 Uiso 1 1 calc R U . . .
H28C H 0.0559 0.4123 0.0835 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0131(3) 0.2253(3) 0.0148(3) 0.0358(11) Uani 1 1 d . . . . .
H29A H -0.0033 0.1478 0.0118 0.054 Uiso 1 1 calc R U . . .
H29B H -0.0490 0.2443 0.0759 0.054 Uiso 1 1 calc R U . . .
H29C H -0.0692 0.2495 -0.0455 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1586(3) 0.2539(4) -0.0801(2) 0.0241(6) Uani 1 1 d . . . . .
H30A H 0.2441 0.2842 -0.0757 0.029 Uiso 1 1 calc R U . . .
H30B H 0.1048 0.2921 -0.1352 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2523(3) 0.0692(3) -0.0609(3) 0.0283(8) Uani 1 1 d . . . . .
H31A H 0.3084 0.0931 -0.0036 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2597(4) -0.0348(3) -0.0942(3) 0.0332(9) Uani 1 1 d . . . . .
H32A H 0.3207 -0.0817 -0.0598 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1783(4) -0.0707(3) -0.1777(3) 0.0353(9) Uani 1 1 d . . . . .
H33A H 0.1837 -0.1419 -0.2007 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0898(4) -0.0024(3) -0.2268(3) 0.0386(10) Uani 1 1 d . . . . .
H34A H 0.0335 -0.0267 -0.2838 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0824(4) 0.1008(3) -0.1935(3) 0.0323(9) Uani 1 1 d . . . . .
H35A H 0.0207 0.1472 -0.2280 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1643(3) 0.1385(3) -0.1099(2) 0.0234(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.963(3) . ?
Pd1 N3 2.208(3) . ?
Pd1 Cl2 2.2953(8) . ?
Pd1 Cl1 2.2964(8) . ?
N1 C1 1.332(4) . ?
N1 C4 1.442(4) . ?
N1 C2 1.477(4) . ?
N2 C1 1.340(4) . ?
N2 C16 1.446(4) . ?
N2 C3 1.471(4) . ?
N3 C29 1.474(4) . ?
N3 C28 1.490(4) . ?
N3 C30 1.501(4) . ?
C2 C3 1.514(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.394(5) . ?
C4 C9 1.409(4) . ?
C5 C6 1.399(5) . ?
C5 C10 1.523(4) . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9500 . ?
C9 C13 1.518(5) . ?
C10 C11 1.535(5) . ?
C10 C12 1.536(5) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(5) . ?
C13 C15 1.532(5) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.406(5) . ?
C16 C21 1.408(5) . ?
C17 C18 1.402(5) . ?
C17 C22 1.503(5) . ?
C18 C19 1.374(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(5) . ?
C20 H20A 0.9500 . ?
C21 C25 1.519(5) . ?
C22 C23 1.534(5) . ?
C22 C24 1.539(5) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.519(6) . ?
C25 C26 1.540(6) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C36 1.506(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.379(5) . ?
C31 C32 1.385(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(5) . ?
C35 H35A 0.9500 . ?

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 N3 177.98(12) . . ?
C1 Pd1 Cl2 88.25(8) . . ?
N3 Pd1 Cl2 92.80(7) . . ?
C1 Pd1 Cl1 87.24(8) . . ?
N3 Pd1 Cl1 91.54(7) . . ?
Cl2 Pd1 Cl1 172.71(3) . . ?
C1 N1 C4 128.4(3) . . ?
C1 N1 C2 111.9(2) . . ?
C4 N1 C2 118.8(2) . . ?
C1 N2 C16 128.6(3) . . ?
C1 N2 C3 111.2(3) . . ?
C16 N2 C3 119.8(3) . . ?
C29 N3 C28 108.2(3) . . ?
C29 N3 C30 108.6(3) . . ?
C28 N3 C30 106.7(3) . . ?
C29 N3 Pd1 114.5(2) . . ?
C28 N3 Pd1 100.8(2) . . ?
C30 N3 Pd1 117.29(19) . . ?
N1 C1 N2 108.8(3) . . ?
N1 C1 Pd1 123.7(2) . . ?
N2 C1 Pd1 127.4(2) . . ?
N1 C2 C3 101.2(2) . . ?
N1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
N2 C3 C2 102.1(3) . . ?
N2 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 C9 122.4(3) . . ?
C5 C4 N1 118.5(3) . . ?
C9 C4 N1 118.9(3) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C10 123.4(3) . . ?
C6 C5 C10 118.7(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 119.8(3) . . ?
C4 C9 C13 123.0(3) . . ?
C5 C10 C11 112.4(3) . . ?
C5 C10 C12 111.0(3) . . ?
C11 C10 C12 109.1(3) . . ?
C5 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C12 C10 H10A 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 109.8(3) . . ?
C9 C13 C15 112.8(3) . . ?
C14 C13 C15 110.0(3) . . ?
C9 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C15 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.6(3) . . ?
C17 C16 N2 119.2(3) . . ?
C21 C16 N2 118.1(3) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 119.5(3) . . ?
C16 C17 C22 123.8(3) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C20 C21 C16 117.2(3) . . ?
C20 C21 C25 119.6(3) . . ?
C16 C21 C25 123.0(3) . . ?
C17 C22 C23 112.0(3) . . ?
C17 C22 C24 110.9(3) . . ?
C23 C22 C24 109.9(3) . . ?
C17 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C21 113.6(4) . . ?
C27 C25 C26 109.4(3) . . ?
C21 C25 C26 110.2(3) . . ?
C27 C25 H25A 107.8 . . ?
C21 C25 H25A 107.8 . . ?
C26 C25 H25A 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C36 116.4(3) . . ?
N3 C30 H30A 108.2 . . ?
C36 C30 H30A 108.2 . . ?
N3 C30 H30B 108.2 . . ?
C36 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C36 C31 C32 120.7(3) . . ?
C36 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 121.0(4) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 118.3(3) . . ?
C31 C36 C30 122.3(3) . . ?
C35 C36 C30 119.3(3) . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.052

