# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_dmha171130
_audit_block_doi                 10.5517/ccdc.csd.cc21pw5t
_database_code_depnum_ccdc_archive 'CCDC 1897856'
loop_
_audit_author_name
_audit_author_address
'Matt Dominique'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-09-16 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         'C33 H33 Cl2 N3 Pd'
_chemical_formula_sum            'C33 H33 Cl2 N3 Pd'
_chemical_formula_weight         648.92

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7502(2)
_cell_length_b                   24.8309(5)
_cell_length_c                   11.05370(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3620(10)
_cell_angle_gamma                90
_cell_volume                     2945.57(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31340
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66149
_exptl_absorpt_correction_T_max  1.17890
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45352
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.640
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6751
_reflns_number_gt                5502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SIR92 (Altomare & Giacovazzo, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON 2003 (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+5.9879P] 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         6751
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
C1 C 0.6428(3) 0.34526(14) 0.2233(3) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.4751(3) 0.29106(15) 0.2168(3) 0.0267(8) Uani 1 1 d . . . . .
H2 H 0.3908 0.2796 0.2166 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5750(3) 0.25914(15) 0.2085(3) 0.0266(8) Uani 1 1 d . . . . .
H3 H 0.5752 0.2210 0.2014 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4235(3) 0.38857(15) 0.2328(3) 0.0247(7) Uani 1 1 d . . . . .
C5 C 0.3424(3) 0.38965(15) 0.1143(3) 0.0272(8) Uani 1 1 d . . . . .
C6 C 0.3767(4) 0.40260(16) -0.0007(3) 0.0350(9) Uani 1 1 d . . . . .
H6 H 0.4603 0.4122 -0.0146 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2855(4) 0.40119(18) -0.0959(4) 0.0434(10) Uani 1 1 d . . . . .
H7 H 0.3071 0.4103 -0.1755 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1641(4) 0.38675(18) -0.0760(4) 0.0420(10) Uani 1 1 d . . . . .
H8 H 0.1037 0.3856 -0.1422 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1290(3) 0.37382(16) 0.0400(4) 0.0357(9) Uani 1 1 d . . . . .
H9 H 0.0456 0.3639 0.0533 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2187(3) 0.37578(15) 0.1357(3) 0.0272(8) Uani 1 1 d . . . . .
C11 C 0.2098(3) 0.36616(14) 0.2655(3) 0.0262(8) Uani 1 1 d . . . . .
C12 C 0.1082(3) 0.35336(15) 0.3328(4) 0.0323(9) Uani 1 1 d . . . . .
H12 H 0.0276 0.3489 0.2943 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1274(4) 0.34734(16) 0.4569(4) 0.0370(9) Uani 1 1 d . . . . .
H13 H 0.0589 0.3383 0.5036 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2440(4) 0.35416(17) 0.5144(4) 0.0375(9) Uani 1 1 d . . . . .
H14 H 0.2544 0.3503 0.5999 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3467(3) 0.36661(15) 0.4480(3) 0.0307(8) Uani 1 1 d . . . . .
H15 H 0.4272 0.3709 0.4870 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3282(3) 0.37247(14) 0.3244(3) 0.0238(7) Uani 1 1 d . . . . .
C17 C 0.4850(3) 0.44234(15) 0.2662(3) 0.0276(8) Uani 1 1 d . . . . .
H17A H 0.5403 0.4527 0.2016 0.033 Uiso 1 1 calc R U . . .
H17B H 0.5376 0.4378 0.3421 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3925(4) 0.48804(16) 0.2837(4) 0.0388(10) Uani 1 1 d . . . . .
H18A H 0.3427 0.4943 0.2067 0.047 Uiso 1 1 calc R U . . .
H18B H 0.3347 0.4775 0.3459 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4584(4) 0.53980(18) 0.3224(5) 0.0555(13) Uani 1 1 d . . . . .
H19A H 0.5153 0.5328 0.3932 0.083 Uiso 1 1 calc R U . . .
H19B H 0.3966 0.5668 0.3433 0.083 Uiso 1 1 calc R U . . .
H19C H 0.5059 0.5533 0.2558 0.083 Uiso 1 1 calc R U . . .
C20 C 0.8040(3) 0.27093(14) 0.2134(3) 0.0227(7) Uani 1 1 d . . . . .
C21 C 0.8534(3) 0.24816(14) 0.3206(3) 0.0240(7) Uani 1 1 d . . . . .
C22 C 0.9672(3) 0.22147(15) 0.3170(3) 0.0252(7) Uani 1 1 d . . . . .
H22 H 1.0022 0.2051 0.3888 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0310(3) 0.21808(15) 0.2115(3) 0.0254(7) Uani 1 1 d . . . . .
C24 C 0.9783(3) 0.24143(15) 0.1075(3) 0.0273(8) Uani 1 1 d . . . . .
H24 H 1.0217 0.2395 0.0352 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8635(3) 0.26772(14) 0.1047(3) 0.0240(7) Uani 1 1 d . . . . .
C26 C 0.7873(3) 0.24977(17) 0.4371(3) 0.0337(9) Uani 1 1 d . . . . .
H26A H 0.7701 0.2873 0.4582 0.051 Uiso 1 1 calc R U . . .
H26B H 0.8401 0.2332 0.5021 0.051 Uiso 1 1 calc R U . . .
H26C H 0.7087 0.2299 0.4268 0.051 Uiso 1 1 calc R U . . .
C27 C 1.1539(3) 0.18824(16) 0.2091(3) 0.0299(8) Uani 1 1 d . . . . .
H27A H 1.1580 0.1694 0.1316 0.045 Uiso 1 1 calc R U . . .
H27B H 1.1602 0.1621 0.2756 0.045 Uiso 1 1 calc R U . . .
H27C H 1.2228 0.2140 0.2186 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8048(3) 0.28722(17) -0.0133(3) 0.0335(9) Uani 1 1 d . . . . .
H28A H 0.8670 0.2871 -0.0747 0.050 Uiso 1 1 calc R U . . .
H28B H 0.7735 0.3239 -0.0034 0.050 Uiso 1 1 calc R U . . .
H28C H 0.7356 0.2634 -0.0392 0.050 Uiso 1 1 calc R U . . .
C29 C 0.9723(3) 0.47634(15) 0.1685(3) 0.0291(8) Uani 1 1 d . . . . .
H29 H 0.9669 0.4542 0.0984 0.035 Uiso 1 1 calc R U . . .
C30 C 1.0688(3) 0.51379(17) 0.1814(4) 0.0356(9) Uani 1 1 d . . . . .
H30 H 1.1284 0.5167 0.1215 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0763(4) 0.54622(17) 0.2815(4) 0.0383(10) Uani 1 1 d . . . . .
H31 H 1.1420 0.5717 0.2928 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9876(4) 0.54159(16) 0.3660(4) 0.0357(9) Uani 1 1 d . . . . .
H32 H 0.9901 0.5642 0.4354 0.043 Uiso 1 1 calc R U . . .
C33 C 0.8943(3) 0.50313(15) 0.3477(3) 0.0297(8) Uani 1 1 d . . . . .
H33 H 0.8333 0.4999 0.4061 0.036 Uiso 1 1 calc R U . . .
N1 N 0.5169(2) 0.34377(11) 0.2259(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.6780(2) 0.29305(11) 0.2123(2) 0.0216(6) Uani 1 1 d . . . . .
N3 N 0.8868(2) 0.47035(12) 0.2510(3) 0.0241(6) Uani 1 1 d . . . . .
Cl1 Cl 0.72375(9) 0.42359(4) 0.02974(8) 0.0346(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77998(8) 0.39106(4) 0.44108(8) 0.0312(2) Uani 1 1 d . . . . .
Pd1 Pd 0.75888(2) 0.40667(2) 0.23499(2) 0.02135(8) 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
C1 N1 1.356(4) . ?
C1 N2 1.358(4) . ?
C1 Pd1 1.970(3) . ?
C2 C3 1.342(5) . ?
C2 N1 1.386(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.390(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.504(4) . ?
C4 C17 1.526(5) . ?
C4 C5 1.531(5) . ?
C4 C16 1.534(5) . ?
C5 C6 1.382(5) . ?
C5 C10 1.407(5) . ?
C6 C7 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(5) . ?
C11 C12 1.394(5) . ?
C11 C16 1.404(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.528(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.517(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.390(5) . ?
C20 C25 1.397(4) . ?
C20 N2 1.460(4) . ?
C21 C22 1.394(5) . ?
C21 C26 1.507(4) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 C27 1.516(5) . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C28 1.496(5) . ?
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 N3 1.340(4) . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 N3 1.342(5) . ?
C33 H33 0.9500 . ?
N3 Pd1 2.096(3) . ?
Cl1 Pd1 2.3164(9) . ?
Cl2 Pd1 2.3088(9) . ?

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 C1 N2 105.1(3) . . ?
N1 C1 Pd1 130.5(2) . . ?
N2 C1 Pd1 124.5(2) . . ?
C3 C2 N1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
N1 C4 C17 112.2(3) . . ?
N1 C4 C5 108.6(3) . . ?
C17 C4 C5 114.1(3) . . ?
N1 C4 C16 108.3(3) . . ?
C17 C4 C16 111.4(3) . . ?
C5 C4 C16 101.6(3) . . ?
C6 C5 C10 121.2(3) . . ?
C6 C5 C4 128.4(3) . . ?
C10 C5 C4 110.4(3) . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C5 120.1(3) . . ?
C9 C10 C11 131.2(3) . . ?
C5 C10 C11 108.7(3) . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 C10 131.2(3) . . ?
C16 C11 C10 109.1(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 C4 128.3(3) . . ?
C11 C16 C4 110.2(3) . . ?
C4 C17 C18 113.9(3) . . ?
C4 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C4 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 111.6(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 122.6(3) . . ?
C21 C20 N2 117.9(3) . . ?
C25 C20 N2 119.1(3) . . ?
C20 C21 C22 117.4(3) . . ?
C20 C21 C26 122.8(3) . . ?
C22 C21 C26 119.7(3) . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C27 120.5(3) . . ?
C22 C23 C27 121.2(3) . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C20 117.2(3) . . ?
C24 C25 C28 119.9(3) . . ?
C20 C25 C28 122.7(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 122.7(4) . . ?
N3 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
N3 C33 C32 122.8(3) . . ?
N3 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C1 N1 C2 110.1(3) . . ?
C1 N1 C4 130.7(3) . . ?
C2 N1 C4 119.2(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C20 128.4(3) . . ?
C3 N2 C20 120.6(3) . . ?
C29 N3 C33 117.6(3) . . ?
C29 N3 Pd1 119.9(2) . . ?
C33 N3 Pd1 122.2(2) . . ?
C1 Pd1 N3 178.02(12) . . ?
C1 Pd1 Cl2 87.72(9) . . ?
N3 Pd1 Cl2 90.99(8) . . ?
C1 Pd1 Cl1 90.56(9) . . ?
N3 Pd1 Cl1 90.82(8) . . ?
Cl2 Pd1 Cl1 176.16(3) . . ?

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 C2 C3 N2 -0.2(4) . . . . ?
N1 C4 C5 C6 -67.2(5) . . . . ?
C17 C4 C5 C6 58.8(5) . . . . ?
C16 C4 C5 C6 178.8(4) . . . . ?
N1 C4 C5 C10 113.7(3) . . . . ?
C17 C4 C5 C10 -120.3(3) . . . . ?
C16 C4 C5 C10 -0.3(4) . . . . ?
C10 C5 C6 C7 -0.5(6) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C5 -1.1(6) . . . . ?
C8 C9 C10 C11 178.0(4) . . . . ?
C6 C5 C10 C9 1.3(6) . . . . ?
C4 C5 C10 C9 -179.5(3) . . . . ?
C6 C5 C10 C11 -178.0(3) . . . . ?
C4 C5 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C5 C10 C11 C12 177.5(4) . . . . ?
C9 C10 C11 C16 179.1(4) . . . . ?
C5 C10 C11 C16 -1.7(4) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 -0.1(6) . . . . ?
C14 C15 C16 C4 176.8(4) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
C10 C11 C16 C15 178.9(3) . . . . ?
C12 C11 C16 C4 -177.8(3) . . . . ?
C10 C11 C16 C4 1.5(4) . . . . ?
N1 C4 C16 C15 67.9(5) . . . . ?
C17 C4 C16 C15 -56.0(5) . . . . ?
C5 C4 C16 C15 -177.9(4) . . . . ?
N1 C4 C16 C11 -115.0(3) . . . . ?
C17 C4 C16 C11 121.2(3) . . . . ?
C5 C4 C16 C11 -0.7(4) . . . . ?
N1 C4 C17 C18 -175.6(3) . . . . ?
C5 C4 C17 C18 60.4(4) . . . . ?
C16 C4 C17 C18 -53.9(4) . . . . ?
C4 C17 C18 C19 177.3(4) . . . . ?
C25 C20 C21 C22 0.2(5) . . . . ?
N2 C20 C21 C22 172.5(3) . . . . ?
C25 C20 C21 C26 -177.7(3) . . . . ?
N2 C20 C21 C26 -5.4(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C26 C21 C22 C23 179.0(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C21 C22 C23 C27 -179.2(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C27 C23 C24 C25 177.9(3) . . . . ?
C23 C24 C25 C20 1.6(5) . . . . ?
C23 C24 C25 C28 -173.6(3) . . . . ?
C21 C20 C25 C24 -1.5(5) . . . . ?
N2 C20 C25 C24 -173.7(3) . . . . ?
C21 C20 C25 C28 173.6(3) . . . . ?
N2 C20 C25 C28 1.4(5) . . . . ?
N3 C29 C30 C31 -0.6(6) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 N3 -0.1(6) . . . . ?
N2 C1 N1 C2 0.1(4) . . . . ?
Pd1 C1 N1 C2 -178.9(2) . . . . ?
N2 C1 N1 C4 -177.8(3) . . . . ?
Pd1 C1 N1 C4 3.3(5) . . . . ?
C3 C2 N1 C1 0.0(4) . . . . ?
C3 C2 N1 C4 178.2(3) . . . . ?
C17 C4 N1 C1 -13.1(5) . . . . ?
C5 C4 N1 C1 114.0(4) . . . . ?
C16 C4 N1 C1 -136.5(3) . . . . ?
C17 C4 N1 C2 169.2(3) . . . . ?
C5 C4 N1 C2 -63.7(4) . . . . ?
C16 C4 N1 C2 45.8(4) . . . . ?
N1 C1 N2 C3 -0.2(4) . . . . ?
Pd1 C1 N2 C3 178.8(2) . . . . ?
N1 C1 N2 C20 -175.4(3) . . . . ?
Pd1 C1 N2 C20 3.6(5) . . . . ?
C2 C3 N2 C1 0.2(4) . . . . ?
C2 C3 N2 C20 175.9(3) . . . . ?
C21 C20 N2 C1 99.6(4) . . . . ?
C25 C20 N2 C1 -87.8(4) . . . . ?
C21 C20 N2 C3 -75.2(4) . . . . ?
C25 C20 N2 C3 97.4(4) . . . . ?
C30 C29 N3 C33 1.8(5) . . . . ?
C30 C29 N3 Pd1 -172.3(3) . . . . ?
C32 C33 N3 C29 -1.4(5) . . . . ?
C32 C33 N3 Pd1 172.5(3) . . . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_dmah170920
_audit_block_doi                 10.5517/ccdc.csd.cc21pw7w
_database_code_depnum_ccdc_archive 'CCDC 1897858'
loop_
_audit_author_name
_audit_author_address
'Matt Dominique'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 Cl2 N3 Pd'
_chemical_formula_sum            'C32 H31 Cl2 N3 Pd'
_chemical_formula_weight         634.90

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.7007(4)
_cell_length_b                   14.7879(7)
_cell_length_c                   17.9151(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2834.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9315
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.12

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65424
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         30.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8375
_reflns_number_gt                7970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+3.8829P] 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_abs_structure_details 
;
 Flack x determined using 3476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.023(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8375
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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
C1 C 0.4679(3) 0.4433(2) 0.37138(19) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.3050(4) 0.3483(3) 0.3625(3) 0.0306(9) Uani 1 1 d . . . . .
H2 H 0.2216 0.3263 0.3632 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4065(4) 0.2998(3) 0.3486(2) 0.0302(8) Uani 1 1 d . . . . .
H3 H 0.4097 0.2371 0.3373 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2432(3) 0.5065(2) 0.3895(2) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.1497(3) 0.5058(3) 0.3261(2) 0.0221(7) Uani 1 1 d . . . . .
C6 C 0.1698(4) 0.5222(3) 0.2514(2) 0.0318(9) Uani 1 1 d . . . . .
H6 H 0.2515 0.5340 0.2330 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0677(5) 0.5211(3) 0.2034(2) 0.0374(9) Uani 1 1 d . . . . .
H7 H 0.0802 0.5303 0.1515 0.045 Uiso 1 1 calc R U . . .
C8 C -0.0518(4) 0.5066(3) 0.2302(2) 0.0353(10) Uani 1 1 d . . . . .
H8 H -0.1204 0.5077 0.1965 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0732(4) 0.4907(2) 0.3050(2) 0.0257(7) Uani 1 1 d . . . . .
H9 H -0.1555 0.4810 0.3233 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0291(3) 0.4891(2) 0.3531(2) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.0369(3) 0.4714(2) 0.4336(2) 0.0227(7) Uani 1 1 d . . . . .
C12 C -0.0546(3) 0.4516(3) 0.4862(2) 0.0260(7) Uani 1 1 d . . . . .
H12 H -0.1399 0.4471 0.4718 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0195(5) 0.4384(3) 0.5598(2) 0.0383(10) Uani 1 1 d . . . . .
H13 H -0.0814 0.4256 0.5963 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1044(5) 0.4437(4) 0.5807(2) 0.0429(11) Uani 1 1 d . . . . .
H14 H 0.1267 0.4333 0.6313 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1972(4) 0.4641(3) 0.5290(2) 0.0347(9) Uani 1 1 d . . . . .
H15 H 0.2823 0.4681 0.5437 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1622(3) 0.4783(3) 0.4557(2) 0.0228(7) Uani 1 1 d . . . . .
C17 C 0.2976(4) 0.6017(3) 0.4012(2) 0.0280(8) Uani 1 1 d . . . . .
H17A H 0.3590 0.6000 0.4425 0.034 Uiso 1 1 calc R U . . .
H17B H 0.3423 0.6207 0.3554 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1963(4) 0.6709(3) 0.4193(3) 0.0308(8) Uani 1 1 d . . . . .
H18A H 0.1315 0.6691 0.3806 0.046 Uiso 1 1 calc R U . . .
H18B H 0.2332 0.7315 0.4210 0.046 Uiso 1 1 calc R U . . .
H18C H 0.1590 0.6566 0.4678 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6342(4) 0.3297(3) 0.3405(3) 0.0273(8) Uani 1 1 d . . . . .
C20 C 0.7039(4) 0.2968(3) 0.3997(3) 0.0352(10) Uani 1 1 d . . . . .
C21 C 0.8261(4) 0.2671(3) 0.3840(4) 0.0420(11) Uani 1 1 d . . . . .
H21 H 0.8765 0.2449 0.4237 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8749(4) 0.2693(3) 0.3124(3) 0.0434(12) Uani 1 1 d . . . . .
C23 C 0.7998(4) 0.2988(3) 0.2551(3) 0.0411(11) Uani 1 1 d . . . . .
H23 H 0.8323 0.2989 0.2057 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6781(4) 0.3286(3) 0.2667(3) 0.0336(9) Uani 1 1 d . . . . .
C25 C 0.6521(5) 0.2910(3) 0.4775(3) 0.0446(12) Uani 1 1 d . . . . .
H25A H 0.6159 0.3495 0.4915 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7193 0.2755 0.5123 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5872 0.2443 0.4794 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0086(5) 0.2437(4) 0.2972(4) 0.0593(18) Uani 1 1 d . . . . .
H26A H 1.0118 0.2013 0.2552 0.089 Uiso 1 1 calc R U . . .
H26B H 1.0444 0.2151 0.3416 0.089 Uiso 1 1 calc R U . . .
H26C H 1.0566 0.2981 0.2848 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6009(5) 0.3564(4) 0.2011(3) 0.0471(12) Uani 1 1 d . . . . .
H27A H 0.6489 0.3982 0.1699 0.071 Uiso 1 1 calc R U . . .
H27B H 0.5246 0.3863 0.2186 0.071 Uiso 1 1 calc R U . . .
H27C H 0.5786 0.3027 0.1719 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7981(4) 0.6570(3) 0.4453(3) 0.0377(10) Uani 1 1 d . . . . .
H28 H 0.8073 0.6058 0.4768 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8829(4) 0.7275(4) 0.4517(4) 0.0514(15) Uani 1 1 d . . . . .
H29 H 0.9492 0.7240 0.4869 0.062 Uiso 1 1 calc R U . . .
C30 C 0.8706(6) 0.8023(4) 0.4072(4) 0.0630(19) Uani 1 1 d . . . . .
H30 H 0.9282 0.8511 0.4104 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7739(7) 0.8048(4) 0.3584(3) 0.0626(18) Uani 1 1 d . . . . .
H31 H 0.7614 0.8564 0.3277 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6929(5) 0.7314(3) 0.3536(3) 0.0441(12) Uani 1 1 d . . . . .
H32 H 0.6268 0.7336 0.3182 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3414(3) 0.4369(2) 0.37603(19) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.5069(3) 0.3584(2) 0.3538(2) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.7041(3) 0.6583(2) 0.3963(2) 0.0270(7) Uani 1 1 d . . . . .
Cl1 Cl 0.56180(12) 0.57637(7) 0.25848(5) 0.0371(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58275(11) 0.52191(6) 0.51160(5) 0.02963(18) Uani 1 1 d . . . . .
Pd1 Pd 0.58033(2) 0.54802(2) 0.38440(2) 0.01982(6) 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
C1 N2 1.359(5) . ?
C1 N1 1.360(4) . ?
C1 Pd1 1.975(4) . ?
C2 C3 1.326(6) . ?
C2 N1 1.388(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.383(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.490(4) . ?
C4 C5 1.514(5) . ?
C4 C16 1.527(5) . ?
C4 C17 1.538(5) . ?
C5 C6 1.377(5) . ?
C5 C10 1.401(5) . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.468(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.402(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.526(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.385(6) . ?
C19 C24 1.402(6) . ?
C19 N2 1.447(5) . ?
C20 C21 1.408(6) . ?
C20 C25 1.502(7) . ?
C21 C22 1.387(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(8) . ?
C22 C26 1.504(7) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C27 1.494(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 N3 1.335(5) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(7) . ?
C31 H31 0.9500 . ?
C32 N3 1.330(6) . ?
C32 H32 0.9500 . ?
N3 Pd1 2.112(3) . ?
Cl1 Pd1 2.3030(10) . ?
Cl2 Pd1 2.3114(9) . ?

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 C1 N1 104.8(3) . . ?
N2 C1 Pd1 124.4(2) . . ?
N1 C1 Pd1 130.8(3) . . ?
C3 C2 N1 108.3(3) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N1 C4 C5 109.8(3) . . ?
N1 C4 C16 109.7(3) . . ?
C5 C4 C16 101.9(3) . . ?
N1 C4 C17 112.8(3) . . ?
C5 C4 C17 111.0(3) . . ?
C16 C4 C17 111.1(3) . . ?
C6 C5 C10 120.7(4) . . ?
C6 C5 C4 128.7(4) . . ?
C10 C5 C4 110.5(3) . . ?
C5 C6 C7 118.4(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 C11 130.9(4) . . ?
C5 C10 C11 108.6(3) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C10 131.5(4) . . ?
C16 C11 C10 108.6(3) . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.2(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 C4 128.8(4) . . ?
C11 C16 C4 110.1(3) . . ?
C18 C17 C4 111.9(3) . . ?
C18 C17 H17A 109.2 . . ?
C4 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C4 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.5(4) . . ?
C20 C19 N2 118.9(4) . . ?
C24 C19 N2 118.3(4) . . ?
C19 C20 C21 117.2(5) . . ?
C19 C20 C25 122.1(4) . . ?
C21 C20 C25 120.7(5) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 C26 120.0(6) . . ?
C21 C22 C26 121.3(5) . . ?
C22 C23 C24 122.4(5) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C19 117.3(5) . . ?
C23 C24 C27 119.1(5) . . ?
C19 C24 C27 123.5(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 122.5(5) . . ?
N3 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N3 C32 C31 122.8(5) . . ?
N3 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C4 131.6(3) . . ?
C2 N1 C4 118.8(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C19 126.7(3) . . ?
C3 N2 C19 122.4(3) . . ?
C32 N3 C28 117.2(4) . . ?
C32 N3 Pd1 120.9(3) . . ?
C28 N3 Pd1 121.9(3) . . ?
C1 Pd1 N3 178.43(14) . . ?
C1 Pd1 Cl1 88.55(10) . . ?
N3 Pd1 Cl1 90.71(10) . . ?
C1 Pd1 Cl2 89.56(10) . . ?
N3 Pd1 Cl2 91.28(10) . . ?
Cl1 Pd1 Cl2 175.61(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
N1 C2 C3 N2 0.3(5) . . . . ?
N1 C4 C5 C6 -60.9(5) . . . . ?
C16 C4 C5 C6 -177.1(4) . . . . ?
C17 C4 C5 C6 64.6(5) . . . . ?
N1 C4 C5 C10 121.9(3) . . . . ?
C16 C4 C5 C10 5.7(4) . . . . ?
C17 C4 C5 C10 -112.7(4) . . . . ?
C10 C5 C6 C7 -0.6(6) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
C5 C6 C7 C8 2.0(6) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C5 1.7(6) . . . . ?
C8 C9 C10 C11 -177.9(4) . . . . ?
C6 C5 C10 C9 -1.3(6) . . . . ?
C4 C5 C10 C9 176.2(3) . . . . ?
C6 C5 C10 C11 178.3(4) . . . . ?
C4 C5 C10 C11 -4.1(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C5 C10 C11 C12 179.9(4) . . . . ?
C9 C10 C11 C16 -179.8(4) . . . . ?
C5 C10 C11 C16 0.6(4) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 -179.6(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 C15 1.3(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C14 C15 C16 C4 176.2(4) . . . . ?
C12 C11 C16 C15 1.1(6) . . . . ?
C10 C11 C16 C15 -179.5(4) . . . . ?
C12 C11 C16 C4 -176.3(3) . . . . ?
C10 C11 C16 C4 3.1(4) . . . . ?
N1 C4 C16 C15 61.2(5) . . . . ?
C5 C4 C16 C15 177.6(4) . . . . ?
C17 C4 C16 C15 -64.1(5) . . . . ?
N1 C4 C16 C11 -121.6(3) . . . . ?
C5 C4 C16 C11 -5.2(4) . . . . ?
C17 C4 C16 C11 113.1(3) . . . . ?
N1 C4 C17 C18 -176.7(3) . . . . ?
C5 C4 C17 C18 59.5(4) . . . . ?
C16 C4 C17 C18 -53.1(4) . . . . ?
C24 C19 C20 C21 4.2(6) . . . . ?
N2 C19 C20 C21 178.2(3) . . . . ?
C24 C19 C20 C25 -174.8(4) . . . . ?
N2 C19 C20 C25 -0.8(6) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C25 C20 C21 C22 178.2(4) . . . . ?
C20 C21 C22 C23 -2.1(6) . . . . ?
C20 C21 C22 C26 175.6(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C26 C22 C23 C24 -175.9(4) . . . . ?
C22 C23 C24 C19 1.5(6) . . . . ?
C22 C23 C24 C27 -177.7(4) . . . . ?
C20 C19 C24 C23 -4.6(6) . . . . ?
N2 C19 C24 C23 -178.6(4) . . . . ?
C20 C19 C24 C27 174.6(4) . . . . ?
N2 C19 C24 C27 0.6(6) . . . . ?
N3 C28 C29 C30 0.6(8) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
C29 C30 C31 C32 -1.7(9) . . . . ?
C30 C31 C32 N3 1.5(9) . . . . ?
N2 C1 N1 C2 1.0(5) . . . . ?
Pd1 C1 N1 C2 -179.9(3) . . . . ?
N2 C1 N1 C4 -176.4(4) . . . . ?
Pd1 C1 N1 C4 2.7(7) . . . . ?
C3 C2 N1 C1 -0.8(5) . . . . ?
C3 C2 N1 C4 177.0(4) . . . . ?
C5 C4 N1 C1 123.4(4) . . . . ?
C16 C4 N1 C1 -125.4(4) . . . . ?
C17 C4 N1 C1 -1.0(6) . . . . ?
C5 C4 N1 C2 -53.8(5) . . . . ?
C16 C4 N1 C2 57.4(4) . . . . ?
C17 C4 N1 C2 -178.2(4) . . . . ?
N1 C1 N2 C3 -0.8(4) . . . . ?
Pd1 C1 N2 C3 180.0(3) . . . . ?
N1 C1 N2 C19 178.1(4) . . . . ?
Pd1 C1 N2 C19 -1.1(6) . . . . ?
C2 C3 N2 C1 0.3(5) . . . . ?
C2 C3 N2 C19 -178.7(4) . . . . ?
C20 C19 N2 C1 91.9(5) . . . . ?
C24 C19 N2 C1 -93.8(5) . . . . ?
C20 C19 N2 C3 -89.3(5) . . . . ?
C24 C19 N2 C3 85.0(5) . . . . ?
C31 C32 N3 C28 -0.3(8) . . . . ?
C31 C32 N3 Pd1 -178.6(5) . . . . ?
C29 C28 N3 C32 -0.8(7) . . . . ?
C29 C28 N3 Pd1 177.5(4) . . . . ?

_refine_diff_density_max         1.317
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dmha171205
_audit_block_doi                 10.5517/ccdc.csd.cc21pw8x
_database_code_depnum_ccdc_archive 'CCDC 1897859'
loop_
_audit_author_name
_audit_author_address
'Matt Dominique'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-09-16 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         'C35 H37 Cl2 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C36 H39 Cl4 N3 Pd'
_chemical_formula_weight         761.90

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6496(4)
_cell_length_b                   10.2717(2)
_cell_length_c                   16.0422(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.4740(10)
_cell_angle_gamma                90
_cell_volume                     3613.76(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    41370
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69654
_exptl_absorpt_correction_T_max  0.87138
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59152
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8307
_reflns_number_gt                6731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SIR92 (Altomare & Giacovazzo, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON 2003 (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+8.7427P] 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         8307
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
C1 C 0.72140(17) -0.0491(4) 0.1215(2) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.7683(2) -0.0767(4) 0.2614(3) 0.0305(9) Uani 1 1 d . . . . .
H2 H 0.7962 -0.0651 0.3159 0.037 Uiso 1 1 calc R U . . .
C3 C 0.72314(19) -0.1635(4) 0.2426(3) 0.0269(9) Uani 1 1 d . . . . .
H3 H 0.7127 -0.2249 0.2809 0.032 Uiso 1 1 calc R U . . .
C4 C 0.81770(17) 0.0873(4) 0.1856(3) 0.0235(8) Uani 1 1 d . . . . .
C5 C 0.83041(18) 0.1721(4) 0.2659(3) 0.0251(8) Uani 1 1 d . . . . .
C6 C 0.7922(2) 0.2630(4) 0.2895(3) 0.0331(10) Uani 1 1 d . . . . .
H6 H 0.7514 0.2738 0.2566 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8153(3) 0.3377(5) 0.3625(3) 0.0424(12) Uani 1 1 d . . . . .
H7 H 0.7901 0.4008 0.3798 0.051 Uiso 1 1 calc R U . . .
C8 C 0.8748(3) 0.3208(5) 0.4103(3) 0.0439(12) Uani 1 1 d . . . . .
H8 H 0.8901 0.3739 0.4594 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9124(2) 0.2282(5) 0.3879(3) 0.0406(12) Uani 1 1 d . . . . .
H9 H 0.9528 0.2156 0.4221 0.049 Uiso 1 1 calc R U . . .
C10 C 0.89009(19) 0.1544(4) 0.3148(3) 0.0306(9) Uani 1 1 d . . . . .
C11 C 0.9190(2) 0.0531(5) 0.2737(3) 0.0347(10) Uani 1 1 d . . . . .
C12 C 0.9771(2) -0.0021(6) 0.2967(4) 0.0547(15) Uani 1 1 d . . . . .
H12 H 1.0063 0.0258 0.3469 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9909(3) -0.0986(7) 0.2445(5) 0.0695(19) Uani 1 1 d . . . . .
H13 H 1.0303 -0.1371 0.2596 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9493(3) -0.1404(6) 0.1714(4) 0.0616(17) Uani 1 1 d . . . . .
H14 H 0.9602 -0.2075 0.1373 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8916(2) -0.0852(5) 0.1472(4) 0.0429(12) Uani 1 1 d . . . . .
H15 H 0.8628 -0.1128 0.0965 0.051 Uiso 1 1 calc R U . . .
C16 C 0.87727(19) 0.0114(4) 0.1991(3) 0.0284(9) Uani 1 1 d . . . . .
C17 C 0.80493(19) 0.1716(4) 0.1041(3) 0.0264(8) Uani 1 1 d . . . . .
H17A H 0.8014 0.1146 0.0533 0.032 Uiso 1 1 calc R U . . .
H17B H 0.7654 0.2168 0.0977 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8547(2) 0.2726(4) 0.1060(3) 0.0325(10) Uani 1 1 d . . . . .
H18A H 0.8575 0.3313 0.1550 0.049 Uiso 1 1 calc R U . . .
H18B H 0.8447 0.3230 0.0524 0.049 Uiso 1 1 calc R U . . .
H18C H 0.8939 0.2284 0.1118 0.049 Uiso 1 1 calc R U . . .
C19 C 0.64142(18) -0.2192(4) 0.1088(2) 0.0239(8) Uani 1 1 d . . . . .
C20 C 0.6512(2) -0.3310(4) 0.0637(3) 0.0293(9) Uani 1 1 d . . . . .
C21 C 0.5992(2) -0.3940(5) 0.0158(3) 0.0405(12) Uani 1 1 d . . . . .
H21 H 0.6037 -0.4697 -0.0161 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5419(2) -0.3494(5) 0.0138(3) 0.0457(13) Uani 1 1 d . . . . .
H22 H 0.5074 -0.3921 -0.0216 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5334(2) -0.2437(5) 0.0622(3) 0.0400(12) Uani 1 1 d . . . . .
H23 H 0.4932 -0.2168 0.0618 0.048 Uiso 1 1 calc R U . . .
C24 C 0.58317(19) -0.1757(4) 0.1116(3) 0.0287(9) Uani 1 1 d . . . . .
C25 C 0.7148(2) -0.3849(4) 0.0712(3) 0.0363(10) Uani 1 1 d . . . . .
H25 H 0.7439 -0.3100 0.0800 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7338(3) -0.4754(5) 0.1498(4) 0.0464(13) Uani 1 1 d . . . . .
H26A H 0.7317 -0.4276 0.2019 0.070 Uiso 1 1 calc R U . . .
H26B H 0.7756 -0.5059 0.1553 0.070 Uiso 1 1 calc R U . . .
H26C H 0.7061 -0.5502 0.1422 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7209(3) -0.4603(6) -0.0099(4) 0.0584(16) Uani 1 1 d . . . . .
H27A H 0.6991 -0.5433 -0.0133 0.088 Uiso 1 1 calc R U . . .
H27B H 0.7641 -0.4769 -0.0062 0.088 Uiso 1 1 calc R U . . .
H27C H 0.7033 -0.4083 -0.0613 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5741(2) -0.0638(4) 0.1691(3) 0.0338(10) Uani 1 1 d . . . . .
H28 H 0.6113 -0.0075 0.1797 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5190(2) 0.0210(5) 0.1270(4) 0.0452(13) Uani 1 1 d . . . . .
H29A H 0.5223 0.0490 0.0700 0.068 Uiso 1 1 calc R U . . .
H29B H 0.5179 0.0976 0.1630 0.068 Uiso 1 1 calc R U . . .
H29C H 0.4814 -0.0296 0.1211 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5681(3) -0.1149(6) 0.2565(4) 0.0507(13) Uani 1 1 d . . . . .
H30A H 0.5334 -0.1748 0.2476 0.076 Uiso 1 1 calc R U . . .
H30B H 0.5616 -0.0416 0.2923 0.076 Uiso 1 1 calc R U . . .
H30C H 0.6056 -0.1609 0.2854 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6242(2) -0.0242(4) -0.1830(3) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.6250 -0.1125 -0.1650 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5967(2) 0.0052(5) -0.2670(3) 0.0377(11) Uani 1 1 d . . . . .
H32 H 0.5783 -0.0613 -0.3061 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5960(2) 0.1321(5) -0.2939(3) 0.0416(12) Uani 1 1 d . . . . .
H33 H 0.5774 0.1548 -0.3520 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6229(2) 0.2262(5) -0.2350(3) 0.0432(12) Uani 1 1 d . . . . .
H34 H 0.6235 0.3146 -0.2521 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6490(2) 0.1896(4) -0.1509(3) 0.0339(10) Uani 1 1 d . . . . .
H35 H 0.6668 0.2547 -0.1102 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8981(4) 0.7797(10) 0.8954(7) 0.112(3) Uani 1 1 d . . . . .
H36A H 0.8913 0.7490 0.8353 0.134 Uiso 1 1 calc R U . . .
H36B H 0.8635 0.8367 0.8987 0.134 Uiso 1 1 calc R U . . .
N1 N 0.76723(15) -0.0058(3) 0.1866(2) 0.0233(7) Uani 1 1 d . . . . .
N2 N 0.69426(14) -0.1465(3) 0.1559(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.65014(15) 0.0660(3) -0.1249(2) 0.0244(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63592(5) 0.17242(10) 0.04992(7) 0.0301(2) Uani 1 1 d . . . . .
Cl2 Cl 0.75047(5) -0.13485(10) -0.04949(7) 0.0299(2) Uani 1 1 d . . . . .
Cl3 Cl 0.90006(10) 0.6453(2) 0.96356(14) 0.0967(7) Uani 1 1 d . . . . .
Cl4 Cl 0.96483(12) 0.8683(3) 0.9228(2) 0.1194(9) Uani 1 1 d . . . . .
Pd1 Pd 0.68962(2) 0.01057(3) 0.00147(2) 0.01965(10) 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
C1 N1 1.350(5) . ?
C1 N2 1.361(5) . ?
C1 Pd1 1.977(4) . ?
C2 C3 1.333(6) . ?
C2 N1 1.399(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.393(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.494(5) . ?
C4 C5 1.522(5) . ?
C4 C16 1.526(5) . ?
C4 C17 1.534(6) . ?
C5 C6 1.388(6) . ?
C5 C10 1.395(6) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.470(6) . ?
C11 C12 1.394(7) . ?
C11 C16 1.394(6) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.527(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.404(6) . ?
C19 C24 1.404(6) . ?
C19 N2 1.452(5) . ?
C20 C21 1.393(6) . ?
C20 C25 1.521(7) . ?
C21 C22 1.370(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C28 1.519(6) . ?
C25 C26 1.538(7) . ?
C25 C27 1.548(7) . ?
C25 H25 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 C30 1.534(7) . ?
C28 C29 1.534(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.340(5) . ?
C31 C32 1.371(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 N3 1.334(5) . ?
C35 H35 0.9500 . ?
C36 Cl4 1.724(9) . ?
C36 Cl3 1.755(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N3 Pd1 2.081(3) . ?
Cl1 Pd1 2.3065(10) . ?
Cl2 Pd1 2.3155(10) . ?

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 C1 N2 105.5(3) . . ?
N1 C1 Pd1 132.3(3) . . ?
N2 C1 Pd1 122.1(3) . . ?
C3 C2 N1 107.8(4) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
C2 C3 N2 106.5(4) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N1 C4 C5 109.9(3) . . ?
N1 C4 C16 108.9(3) . . ?
C5 C4 C16 101.5(3) . . ?
N1 C4 C17 112.9(3) . . ?
C5 C4 C17 110.7(3) . . ?
C16 C4 C17 112.4(3) . . ?
C6 C5 C10 121.1(4) . . ?
C6 C5 C4 128.1(4) . . ?
C10 C5 C4 110.7(4) . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 C11 131.2(4) . . ?
C5 C10 C11 108.6(4) . . ?
C12 C11 C16 119.6(5) . . ?
C12 C11 C10 131.7(5) . . ?
C16 C11 C10 108.6(4) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C11 121.7(4) . . ?
C15 C16 C4 127.7(4) . . ?
C11 C16 C4 110.5(4) . . ?
C18 C17 C4 112.7(3) . . ?
C18 C17 H17A 109.1 . . ?
C4 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C4 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 123.1(4) . . ?
C20 C19 N2 118.3(4) . . ?
C24 C19 N2 118.6(4) . . ?
C21 C20 C19 116.4(4) . . ?
C21 C20 C25 121.8(4) . . ?
C19 C20 C25 121.7(4) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 117.1(4) . . ?
C23 C24 C28 120.8(4) . . ?
C19 C24 C28 122.1(4) . . ?
C20 C25 C26 110.5(4) . . ?
C20 C25 C27 113.4(5) . . ?
C26 C25 C27 108.7(4) . . ?
C20 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
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 . . ?
C24 C28 C30 110.6(4) . . ?
C24 C28 C29 112.4(4) . . ?
C30 C28 C29 110.4(4) . . ?
C24 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 123.0(4) . . ?
N3 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 122.2(4) . . ?
N3 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
Cl4 C36 Cl3 111.9(5) . . ?
Cl4 C36 H36A 109.2 . . ?
Cl3 C36 H36A 109.2 . . ?
Cl4 C36 H36B 109.2 . . ?
Cl3 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C4 130.2(3) . . ?
C2 N1 C4 119.6(3) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C19 124.3(3) . . ?
C3 N2 C19 125.2(3) . . ?
C35 N3 C31 118.0(4) . . ?
C35 N3 Pd1 122.3(3) . . ?
C31 N3 Pd1 119.6(3) . . ?
C1 Pd1 N3 175.70(14) . . ?
C1 Pd1 Cl1 89.40(11) . . ?
N3 Pd1 Cl1 89.80(10) . . ?
C1 Pd1 Cl2 92.30(11) . . ?
N3 Pd1 Cl2 88.93(10) . . ?
Cl1 Pd1 Cl2 173.95(4) . . ?

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 C2 C3 N2 0.2(5) . . . . ?
N1 C4 C5 C6 -65.0(5) . . . . ?
C16 C4 C5 C6 179.9(4) . . . . ?
C17 C4 C5 C6 60.4(5) . . . . ?
N1 C4 C5 C10 119.1(4) . . . . ?
C16 C4 C5 C10 4.0(4) . . . . ?
C17 C4 C5 C10 -115.6(4) . . . . ?
C10 C5 C6 C7 1.0(6) . . . . ?
C4 C5 C6 C7 -174.6(4) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -1.2(8) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
C8 C9 C10 C5 -1.2(7) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C6 C5 C10 C9 -0.3(6) . . . . ?
C4 C5 C10 C9 176.0(4) . . . . ?
C6 C5 C10 C11 -179.6(4) . . . . ?
C4 C5 C10 C11 -3.3(5) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C5 C10 C11 C12 -178.8(6) . . . . ?
C9 C10 C11 C16 -178.1(5) . . . . ?
C5 C10 C11 C16 1.1(5) . . . . ?
C16 C11 C12 C13 -0.8(9) . . . . ?
C10 C11 C12 C13 179.2(6) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C14 C15 C16 C11 0.0(8) . . . . ?
C14 C15 C16 C4 179.1(5) . . . . ?
C12 C11 C16 C15 0.7(8) . . . . ?
C10 C11 C16 C15 -179.3(4) . . . . ?
C12 C11 C16 C4 -178.5(5) . . . . ?
C10 C11 C16 C4 1.5(5) . . . . ?
N1 C4 C16 C15 61.7(6) . . . . ?
C5 C4 C16 C15 177.6(5) . . . . ?
C17 C4 C16 C15 -64.1(6) . . . . ?
N1 C4 C16 C11 -119.1(4) . . . . ?
C5 C4 C16 C11 -3.2(5) . . . . ?
C17 C4 C16 C11 115.1(4) . . . . ?
N1 C4 C17 C18 176.2(3) . . . . ?
C5 C4 C17 C18 52.5(4) . . . . ?
C16 C4 C17 C18 -60.2(5) . . . . ?
C24 C19 C20 C21 4.3(6) . . . . ?
N2 C19 C20 C21 -176.9(4) . . . . ?
C24 C19 C20 C25 -172.1(4) . . . . ?
N2 C19 C20 C25 6.7(6) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C25 C20 C21 C22 175.8(4) . . . . ?
C20 C21 C22 C23 -3.0(7) . . . . ?
C21 C22 C23 C24 2.9(7) . . . . ?
C22 C23 C24 C19 0.7(6) . . . . ?
C22 C23 C24 C28 -176.4(4) . . . . ?
C20 C19 C24 C23 -4.3(6) . . . . ?
N2 C19 C24 C23 176.8(4) . . . . ?
C20 C19 C24 C28 172.7(4) . . . . ?
N2 C19 C24 C28 -6.1(6) . . . . ?
C21 C20 C25 C26 -90.8(5) . . . . ?
C19 C20 C25 C26 85.4(5) . . . . ?
C21 C20 C25 C27 31.5(6) . . . . ?
C19 C20 C25 C27 -152.3(4) . . . . ?
C23 C24 C28 C30 84.6(5) . . . . ?
C19 C24 C28 C30 -92.3(5) . . . . ?
C23 C24 C28 C29 -39.2(6) . . . . ?
C19 C24 C28 C29 143.8(4) . . . . ?
N3 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 N3 1.3(8) . . . . ?
N2 C1 N1 C2 -0.1(4) . . . . ?
Pd1 C1 N1 C2 175.7(3) . . . . ?
N2 C1 N1 C4 171.0(4) . . . . ?
Pd1 C1 N1 C4 -13.2(6) . . . . ?
C3 C2 N1 C1 -0.1(5) . . . . ?
C3 C2 N1 C4 -172.3(3) . . . . ?
C5 C4 N1 C1 142.4(4) . . . . ?
C16 C4 N1 C1 -107.3(4) . . . . ?
C17 C4 N1 C1 18.3(6) . . . . ?
C5 C4 N1 C2 -47.2(5) . . . . ?
C16 C4 N1 C2 63.1(5) . . . . ?
C17 C4 N1 C2 -171.4(4) . . . . ?
N1 C1 N2 C3 0.2(4) . . . . ?
Pd1 C1 N2 C3 -176.1(3) . . . . ?
N1 C1 N2 C19 178.5(3) . . . . ?
Pd1 C1 N2 C19 2.2(5) . . . . ?
C2 C3 N2 C1 -0.3(5) . . . . ?
C2 C3 N2 C19 -178.5(4) . . . . ?
C20 C19 N2 C1 88.5(5) . . . . ?
C24 C19 N2 C1 -92.6(5) . . . . ?
C20 C19 N2 C3 -93.5(5) . . . . ?
C24 C19 N2 C3 85.4(5) . . . . ?
C34 C35 N3 C31 -0.8(7) . . . . ?
C34 C35 N3 Pd1 179.8(4) . . . . ?
C32 C31 N3 C35 -0.3(6) . . . . ?
C32 C31 N3 Pd1 179.1(3) . . . . ?

_refine_diff_density_max         3.267
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_dmha171117
_audit_block_doi                 10.5517/ccdc.csd.cc21pw6v
_database_code_depnum_ccdc_archive 'CCDC 1897857'
loop_
_audit_author_name
_audit_author_address
'Matt Dominique'
;University of Strasbourg
France
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-09-16 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 H39 Cl2 N3 O Pd, C H2 Cl2'
_chemical_formula_sum            'C37 H41 Cl4 N3 O Pd'
_chemical_formula_weight         791.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1594(2)
_cell_length_b                   19.9702(3)
_cell_length_c                   15.1796(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3060(10)
_cell_angle_gamma                90
_cell_volume                     3637.48(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    37445
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71953
_exptl_absorpt_correction_T_max  0.92145
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59394
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8352
_reflns_number_gt                6730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+2.0747P] 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         8352
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_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
C1 C 0.7636(2) 0.17866(14) 0.7311(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.8430(3) 0.25679(16) 0.8279(2) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.8965 0.2871 0.8580 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7401(2) 0.24644(16) 0.8454(2) 0.0268(7) Uani 1 1 d . . . . .
H3 H 0.7068 0.2679 0.8903 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9633(2) 0.21779(15) 0.7193(2) 0.0253(7) Uani 1 1 d . . . . .
C5 C 0.9688(3) 0.27958(15) 0.6603(2) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.9010(3) 0.29687(18) 0.5818(2) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.8375 0.2706 0.5595 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9269(3) 0.3533(2) 0.5359(3) 0.0456(9) Uani 1 1 d . . . . .
H7 H 0.8806 0.3659 0.4820 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0206(4) 0.39160(19) 0.5686(3) 0.0490(10) Uani 1 1 d . . . . .
H8 H 1.0375 0.4300 0.5363 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0892(3) 0.37483(18) 0.6471(3) 0.0416(9) Uani 1 1 d . . . . .
H9 H 1.1528 0.4012 0.6689 0.050 Uiso 1 1 calc R U . . .
C10 C 1.0628(3) 0.31787(16) 0.6938(2) 0.0308(7) Uani 1 1 d . . . . .
C11 C 1.1180(3) 0.28859(17) 0.7773(2) 0.0309(7) Uani 1 1 d . . . . .
C12 C 1.2101(3) 0.3088(2) 0.8378(3) 0.0404(9) Uani 1 1 d . . . . .
H12 H 1.2487 0.3487 0.8276 0.048 Uiso 1 1 calc R U . . .
C13 C 1.2448(3) 0.2708(2) 0.9123(3) 0.0512(11) Uani 1 1 d . . . . .
H13 H 1.3083 0.2842 0.9534 0.061 Uiso 1 1 calc R U . . .
C14 C 1.1881(3) 0.2129(2) 0.9282(3) 0.0492(10) Uani 1 1 d . . . . .
H14 H 1.2133 0.1871 0.9801 0.059 Uiso 1 1 calc R U . . .
C15 C 1.0944(3) 0.19210(19) 0.8690(3) 0.0397(9) Uani 1 1 d . . . . .
H15 H 1.0547 0.1529 0.8804 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0611(2) 0.22997(16) 0.7940(2) 0.0287(7) Uani 1 1 d . . . . .
C17 C 0.9799(3) 0.15259(17) 0.6690(2) 0.0322(8) Uani 1 1 d . . . . .
H17A H 0.9720 0.1135 0.7075 0.039 Uiso 1 1 calc R U . . .
H17B H 0.9229 0.1492 0.6147 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0959(6) 0.1529(4) 0.5594(5) 0.0568(14) Uani 0.7 1 d D . P A 1
H18A H 1.1745 0.1620 0.5535 0.068 Uiso 0.7 1 calc R U P A 1
H18B H 1.0503 0.1901 0.5299 0.068 Uiso 0.7 1 calc R U P A 1
C19 C 1.0593(7) 0.0877(4) 0.5095(6) 0.0568(14) Uani 0.7 1 d D . P A 1
H19A H 1.1037 0.0503 0.5380 0.085 Uiso 0.7 1 calc R U P A 1
H19B H 1.0707 0.0916 0.4473 0.085 Uiso 0.7 1 calc R U P A 1
H19C H 0.9803 0.0796 0.5114 0.085 Uiso 0.7 1 calc R U P A 1
C18B C 1.1085(12) 0.1133(9) 0.5743(9) 0.049(3) Uani 0.3 1 d D . P A 2
H18C H 1.1134 0.0666 0.5965 0.059 Uiso 0.3 1 calc R U P A 2
H18D H 1.1840 0.1254 0.5630 0.059 Uiso 0.3 1 calc R U P A 2
C19B C 1.0349(14) 0.1117(8) 0.4848(10) 0.049(3) Uani 0.3 1 d D . P A 2
H19D H 0.9635 0.0909 0.4908 0.074 Uiso 0.3 1 calc R U P A 2
H19E H 1.0712 0.0857 0.4429 0.074 Uiso 0.3 1 calc R U P A 2
H19F H 1.0220 0.1575 0.4624 0.074 Uiso 0.3 1 calc R U P A 2
C20 C 0.5751(2) 0.17834(16) 0.7796(2) 0.0263(7) Uani 1 1 d . . . . .
C21 C 0.5496(3) 0.12068(17) 0.8241(2) 0.0321(8) Uani 1 1 d . . . . .
C22 C 0.4369(3) 0.10440(19) 0.8185(3) 0.0433(10) Uani 1 1 d . . . . .
H22 H 0.4165 0.0649 0.8468 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3553(3) 0.1445(2) 0.7729(3) 0.0460(10) Uani 1 1 d . . . . .
H23 H 0.2793 0.1323 0.7696 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3825(3) 0.20239(19) 0.7319(3) 0.0401(9) Uani 1 1 d . . . . .
H24 H 0.3249 0.2298 0.7012 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4935(3) 0.22137(17) 0.7348(2) 0.0308(7) Uani 1 1 d . . . . .
C26 C 0.6372(3) 0.08025(18) 0.8846(3) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.7118 0.0907 0.8684 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6373(4) 0.1023(2) 0.9818(3) 0.0577(12) Uani 1 1 d . . . . .
H27A H 0.6521 0.1505 0.9872 0.086 Uiso 1 1 calc R U . . .
H27B H 0.6955 0.0779 1.0213 0.086 Uiso 1 1 calc R U . . .
H27C H 0.5646 0.0926 0.9987 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6182(4) 0.00477(19) 0.8756(3) 0.0574(12) Uani 1 1 d . . . . .
H28A H 0.5499 -0.0072 0.8985 0.086 Uiso 1 1 calc R U . . .
H28B H 0.6817 -0.0189 0.9101 0.086 Uiso 1 1 calc R U . . .
H28C H 0.6109 -0.0081 0.8127 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5210(3) 0.28837(18) 0.6957(2) 0.0358(8) Uani 1 1 d . . . . .
H29 H 0.5997 0.2867 0.6843 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5117(3) 0.34467(19) 0.7627(3) 0.0473(10) Uani 1 1 d . . . . .
H30A H 0.4341 0.3488 0.7720 0.071 Uiso 1 1 calc R U . . .
H30B H 0.5361 0.3870 0.7394 0.071 Uiso 1 1 calc R U . . .
H30C H 0.5591 0.3342 0.8196 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4452(3) 0.3046(2) 0.6075(3) 0.0555(11) Uani 1 1 d . . . . .
H31A H 0.4503 0.2685 0.5645 0.083 Uiso 1 1 calc R U . . .
H31B H 0.4688 0.3469 0.5837 0.083 Uiso 1 1 calc R U . . .
H31C H 0.3680 0.3086 0.6179 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6335(3) -0.02521(16) 0.5756(2) 0.0312(7) Uani 1 1 d . . . . .
H32 H 0.6307 -0.0304 0.6374 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5894(3) -0.07502(16) 0.5176(3) 0.0349(8) Uani 1 1 d . . . . .
H33 H 0.5557 -0.1133 0.5390 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5949(3) -0.06849(18) 0.4283(3) 0.0397(9) Uani 1 1 d . . . . .
H34 H 0.5645 -0.1019 0.3868 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6453(3) -0.01242(19) 0.4001(3) 0.0405(9) Uani 1 1 d . . . . .
H35 H 0.6520 -0.0073 0.3390 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6861(3) 0.03614(17) 0.4612(2) 0.0324(7) Uani 1 1 d . . . . .
H36 H 0.7194 0.0751 0.4409 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1130(5) -0.0113(3) 0.7679(4) 0.0915(19) Uani 1 1 d . . . . .
H37A H 0.1130 0.0233 0.7211 0.110 Uiso 1 1 calc R U . . .
H37B H 0.0347 -0.0243 0.7688 0.110 Uiso 1 1 calc R U . . .
N1 N 0.85733(19) 0.21503(12) 0.75748(17) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.69116(19) 0.19847(12) 0.78548(17) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.6802(2) 0.03020(12) 0.54821(18) 0.0260(6) Uani 1 1 d . . . . .
O1 O 1.0877(2) 0.15320(15) 0.6452(2) 0.0551(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64393(7) 0.18611(4) 0.54062(5) 0.02924(18) Uani 1 1 d . . . . .
Cl2 Cl 0.81789(7) 0.02953(4) 0.73981(6) 0.0354(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18625(15) -0.08064(7) 0.74055(12) 0.0977(5) Uani 1 1 d . . . . .
Cl4 Cl 0.16743(13) 0.02256(6) 0.86922(11) 0.0853(5) Uani 1 1 d . . . . .
Pd1 Pd 0.72762(2) 0.10735(2) 0.64070(2) 0.02120(9) 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
C1 N1 1.356(4) . ?
C1 N2 1.361(4) . ?
C1 Pd1 1.976(3) . ?
C2 C3 1.337(4) . ?
C2 N1 1.388(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.387(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.496(4) . ?
C4 C16 1.524(4) . ?
C4 C5 1.533(4) . ?
C4 C17 1.540(4) . ?
C5 C6 1.378(5) . ?
C5 C10 1.400(4) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.458(5) . ?
C11 C12 1.388(5) . ?
C11 C16 1.404(4) . ?
C12 C13 1.371(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(5) . ?
C15 H15 0.9500 . ?
C17 O1 1.414(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O1 1.322(7) . ?
C18 C19 1.536(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18B O1 1.395(15) . ?
C18B C19B 1.501(16) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 C21 1.394(5) . ?
C20 C25 1.403(5) . ?
C20 N2 1.456(4) . ?
C21 C22 1.398(5) . ?
C21 C26 1.521(5) . ?
C22 C23 1.372(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C29 1.523(5) . ?
C26 C28 1.528(5) . ?
C26 C27 1.539(6) . ?
C26 H26 1.0000 . ?
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 C31 1.532(5) . ?
C29 C30 1.532(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.340(4) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 N3 1.340(4) . ?
C36 H36 0.9500 . ?
C37 Cl4 1.711(7) . ?
C37 Cl3 1.734(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N3 Pd1 2.101(3) . ?
Cl1 Pd1 2.3060(8) . ?
Cl2 Pd1 2.3128(8) . ?

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 C1 N2 105.1(2) . . ?
N1 C1 Pd1 132.3(2) . . ?
N2 C1 Pd1 122.6(2) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C16 109.6(2) . . ?
N1 C4 C5 112.2(2) . . ?
C16 C4 C5 101.7(2) . . ?
N1 C4 C17 110.6(2) . . ?
C16 C4 C17 110.8(3) . . ?
C5 C4 C17 111.6(3) . . ?
C6 C5 C10 121.1(3) . . ?
C6 C5 C4 129.0(3) . . ?
C10 C5 C4 109.7(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 C11 109.4(3) . . ?
C9 C10 C11 130.8(3) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C10 131.9(3) . . ?
C16 C11 C10 108.6(3) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 C4 128.3(3) . . ?
C11 C16 C4 110.3(3) . . ?
O1 C17 C4 108.7(3) . . ?
O1 C17 H17A 109.9 . . ?
C4 C17 H17A 109.9 . . ?
O1 C17 H17B 109.9 . . ?
C4 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O1 C18 C19 115.3(7) . . ?
O1 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
O1 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C18B C19B 123.6(12) . . ?
O1 C18B H18C 106.4 . . ?
C19B C18B H18C 106.4 . . ?
O1 C18B H18D 106.4 . . ?
C19B C18B H18D 106.4 . . ?
H18C C18B H18D 106.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21 C20 C25 123.1(3) . . ?
C21 C20 N2 119.2(3) . . ?
C25 C20 N2 117.6(3) . . ?
C20 C21 C22 117.1(3) . . ?
C20 C21 C26 122.8(3) . . ?
C22 C21 C26 119.8(3) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 117.0(3) . . ?
C24 C25 C29 119.9(3) . . ?
C20 C25 C29 123.0(3) . . ?
C21 C26 C28 112.9(3) . . ?
C21 C26 C27 108.6(3) . . ?
C28 C26 C27 110.2(3) . . ?
C21 C26 H26 108.4 . . ?
C28 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C31 112.8(3) . . ?
C25 C29 C30 110.0(3) . . ?
C31 C29 C30 109.1(3) . . ?
C25 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 122.5(3) . . ?
N3 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N3 C36 C35 122.1(3) . . ?
N3 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
Cl4 C37 Cl3 113.1(3) . . ?
Cl4 C37 H37A 109.0 . . ?
Cl3 C37 H37A 109.0 . . ?
Cl4 C37 H37B 109.0 . . ?
Cl3 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C1 N1 C2 110.2(2) . . ?
C1 N1 C4 129.8(2) . . ?
C2 N1 C4 119.9(2) . . ?
C1 N2 C3 110.3(2) . . ?
C1 N2 C20 126.8(2) . . ?
C3 N2 C20 122.7(2) . . ?
C36 N3 C32 118.2(3) . . ?
C36 N3 Pd1 122.8(2) . . ?
C32 N3 Pd1 118.8(2) . . ?
C18 O1 C17 118.2(4) . . ?
C18B O1 C17 118.9(7) . . ?
C1 Pd1 N3 176.36(11) . . ?
C1 Pd1 Cl1 89.45(9) . . ?
N3 Pd1 Cl1 90.90(8) . . ?
C1 Pd1 Cl2 90.24(9) . . ?
N3 Pd1 Cl2 89.54(8) . . ?
Cl1 Pd1 Cl2 177.88(3) . . ?

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 C2 C3 N2 -0.2(4) . . . . ?
N1 C4 C5 C6 -62.9(4) . . . . ?
C16 C4 C5 C6 -180.0(3) . . . . ?
C17 C4 C5 C6 61.8(4) . . . . ?
N1 C4 C5 C10 121.4(3) . . . . ?
C16 C4 C5 C10 4.4(3) . . . . ?
C17 C4 C5 C10 -113.8(3) . . . . ?
C10 C5 C6 C7 -0.1(5) . . . . ?
C4 C5 C6 C7 -175.3(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C6 C5 C10 C9 -0.2(5) . . . . ?
C4 C5 C10 C9 175.8(3) . . . . ?
C6 C5 C10 C11 179.5(3) . . . . ?
C4 C5 C10 C11 -4.5(3) . . . . ?
C8 C9 C10 C5 0.2(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C5 C10 C11 C12 -176.8(3) . . . . ?
C9 C10 C11 C12 2.9(6) . . . . ?
C5 C10 C11 C16 2.6(4) . . . . ?
C9 C10 C11 C16 -177.7(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C11 -1.0(5) . . . . ?
C14 C15 C16 C4 179.3(3) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C10 C11 C16 C15 -179.4(3) . . . . ?
C12 C11 C16 C4 179.8(3) . . . . ?
C10 C11 C16 C4 0.3(3) . . . . ?
N1 C4 C16 C15 58.0(4) . . . . ?
C5 C4 C16 C15 176.9(3) . . . . ?
C17 C4 C16 C15 -64.3(4) . . . . ?
N1 C4 C16 C11 -121.7(3) . . . . ?
C5 C4 C16 C11 -2.8(3) . . . . ?
C17 C4 C16 C11 116.0(3) . . . . ?
N1 C4 C17 O1 -171.7(3) . . . . ?
C16 C4 C17 O1 -50.0(4) . . . . ?
C5 C4 C17 O1 62.6(4) . . . . ?
C25 C20 C21 C22 3.5(5) . . . . ?
N2 C20 C21 C22 178.3(3) . . . . ?
C25 C20 C21 C26 -170.1(3) . . . . ?
N2 C20 C21 C26 4.7(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C26 C21 C22 C23 172.3(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C20 1.2(5) . . . . ?
C23 C24 C25 C29 -174.9(3) . . . . ?
C21 C20 C25 C24 -3.3(5) . . . . ?
N2 C20 C25 C24 -178.2(3) . . . . ?
C21 C20 C25 C29 172.6(3) . . . . ?
N2 C20 C25 C29 -2.3(5) . . . . ?
C20 C21 C26 C28 -141.1(3) . . . . ?
C22 C21 C26 C28 45.5(5) . . . . ?
C20 C21 C26 C27 96.4(4) . . . . ?
C22 C21 C26 C27 -77.0(4) . . . . ?
C24 C25 C29 C31 -40.8(5) . . . . ?
C20 C25 C29 C31 143.4(3) . . . . ?
C24 C25 C29 C30 81.2(4) . . . . ?
C20 C25 C29 C30 -94.6(4) . . . . ?
N3 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C34 C35 C36 -1.7(5) . . . . ?
C34 C35 C36 N3 1.3(5) . . . . ?
N2 C1 N1 C2 0.2(3) . . . . ?
Pd1 C1 N1 C2 -176.4(2) . . . . ?
N2 C1 N1 C4 -176.3(3) . . . . ?
Pd1 C1 N1 C4 7.1(5) . . . . ?
C3 C2 N1 C1 0.0(4) . . . . ?
C3 C2 N1 C4 176.9(3) . . . . ?
C16 C4 N1 C1 -147.2(3) . . . . ?
C5 C4 N1 C1 100.6(3) . . . . ?
C17 C4 N1 C1 -24.8(4) . . . . ?
C16 C4 N1 C2 36.6(4) . . . . ?
C5 C4 N1 C2 -75.6(3) . . . . ?
C17 C4 N1 C2 159.0(3) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
Pd1 C1 N2 C3 176.7(2) . . . . ?
N1 C1 N2 C20 174.6(3) . . . . ?
Pd1 C1 N2 C20 -8.4(4) . . . . ?
C2 C3 N2 C1 0.3(4) . . . . ?
C2 C3 N2 C20 -174.8(3) . . . . ?
C21 C20 N2 C1 88.2(4) . . . . ?
C25 C20 N2 C1 -96.7(4) . . . . ?
C21 C20 N2 C3 -97.5(4) . . . . ?
C25 C20 N2 C3 77.6(4) . . . . ?
C35 C36 N3 C32 0.4(5) . . . . ?
C35 C36 N3 Pd1 -174.0(3) . . . . ?
C33 C32 N3 C36 -1.6(5) . . . . ?
C33 C32 N3 Pd1 173.0(2) . . . . ?
C19 C18 O1 C17 -68.7(8) . . . . ?
C19B C18B O1 C17 49(2) . . . . ?
C4 C17 O1 C18 -116.9(5) . . . . ?
C4 C17 O1 C18B -157.5(8) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.149

