# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1835846'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H35 Cl3 N8 Pd'
_chemical_formula_weight         852.52

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.0390(16)
_cell_length_b                   8.1400(16)
_cell_length_c                   14.734(3)
_cell_angle_alpha                98.99(3)
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                99.37(3)
_cell_volume                     938.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3578
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      28.76

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34316
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.379
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5601
_reflns_number_gt                5597
_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'

_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)+(0.0307P)²+0.8368P] 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_number_reflns         5601
_refine_ls_number_parameters     260
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.137
_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
Pd Pd 0.000000 0.500000 1.000000 0.01013(4) Uani 1 2 d S . P . .
Cl1 Cl 0.63716(16) 0.56621(15) 0.57701(9) 0.0351(2) Uani 0.5 1 d . . P . .
Cl2 Cl 0.33628(15) 0.31718(14) 0.57127(10) 0.0498(3) Uani 0.5 1 d . . P . .
Cl3 Cl 0.3952(2) 0.5149(3) 0.42394(9) 0.0606(4) Uani 0.5 1 d . . P . .
N1 N 0.00117(15) 0.36893(14) 0.87129(8) 0.01271(19) Uani 1 1 d . . . . .
N2 N 0.23215(14) 0.60406(14) 0.96786(8) 0.01193(19) Uani 1 1 d . . . . .
N3 N 0.26081(15) 0.65711(14) 0.89045(8) 0.0132(2) Uani 1 1 d . . . . .
N4 N 0.05284(15) 0.44402(14) 0.80310(8) 0.0137(2) Uani 1 1 d . . . . .
C1 C -0.07071(17) 0.19593(16) 0.84453(9) 0.0142(2) Uani 1 1 d . . . . .
C2 C -0.09656(18) 0.09279(17) 0.91164(9) 0.0148(2) Uani 1 1 d . . . . .
H2 H -0.066467 0.138101 0.974238 0.018 Uiso 1 1 calc R U . . .
C3 C -0.16663(19) -0.07709(17) 0.88701(10) 0.0172(2) Uani 1 1 d . . . . .
H3 H -0.183836 -0.147124 0.933053 0.021 Uiso 1 1 calc R U . . .
C4 C -0.2113(2) -0.14447(19) 0.79626(11) 0.0252(3) Uani 1 1 d . . . . .
H4 H -0.259438 -0.260157 0.779753 0.030 Uiso 1 1 calc R U . . .
C5 C -0.1849(3) -0.0411(2) 0.72935(12) 0.0377(5) Uani 1 1 d . . . . .
H5 H -0.215225 -0.086881 0.666830 0.045 Uiso 1 1 calc R U . . .
C6 C -0.1148(3) 0.1280(2) 0.75277(11) 0.0296(4) Uani 1 1 d . . . . .
H6 H -0.096831 0.197327 0.706440 0.036 Uiso 1 1 calc R U . . .
C7 C 0.36731(16) 0.65247(16) 1.03505(9) 0.0122(2) Uani 1 1 d . . . . .
C8 C 0.36629(17) 0.56264(17) 1.10841(9) 0.0149(2) Uani 1 1 d . . . . .
H8 H 0.279798 0.469029 1.110892 0.018 Uiso 1 1 calc R U . . .
C9 C 0.49212(19) 0.61043(19) 1.17789(10) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.491353 0.549334 1.227840 0.022 Uiso 1 1 calc R U . . .
C10 C 0.61883(19) 0.7471(2) 1.17448(10) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.703553 0.780845 1.222521 0.024 Uiso 1 1 calc R U . . .
C11 C 0.62113(18) 0.83453(19) 1.10026(10) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.708694 0.927101 1.097560 0.023 Uiso 1 1 calc R U . . .
C12 C 0.49688(17) 0.78782(17) 1.03025(10) 0.0156(2) Uani 1 1 d . . . . .
H12 H 0.499782 0.847213 0.979530 0.019 Uiso 1 1 calc R U . . .
C13 C 0.15669(17) 0.59334(17) 0.81597(9) 0.0136(2) Uani 1 1 d . . . . .
C14 C 0.18354(19) 0.67674(19) 0.73395(9) 0.0171(2) Uani 1 1 d . . . . .
C15 C 0.3198(2) 0.8047(2) 0.72992(10) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.400006 0.838251 0.780206 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3393(3) 0.8840(3) 0.65260(13) 0.0347(4) Uani 1 1 d . . . . .
H16 H 0.432399 0.971629 0.650970 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2239(3) 0.8364(4) 0.57745(15) 0.0482(6) Uani 1 1 d . U . . .
C18 C 0.0883(3) 0.7094(4) 0.58193(13) 0.0427(6) Uani 1 1 d . . . . .
H18 H 0.008323 0.675812 0.531562 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0675(2) 0.6303(3) 0.65883(11) 0.0272(3) Uani 1 1 d . . . . .
H19 H -0.026558 0.543693 0.660500 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2457(4) 0.9195(6) 0.4927(2) 0.0954(16) Uani 1 1 d . U . . .
H20A H 0.293201 0.845915 0.444411 0.143 Uiso 1 1 calc R U . . .
H20B H 0.322162 1.027611 0.507700 0.143 Uiso 1 1 calc R U . . .
H20C H 0.135748 0.938775 0.470824 0.143 Uiso 1 1 calc R U . . .
C21 C 0.4235(5) 0.5132(5) 0.5423(2) 0.0267(6) Uani 0.5 1 d . . P . .
H21 H 0.363055 0.600555 0.576114 0.032 Uiso 0.5 1 calc R U P . .


_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
Pd N2 2.0162(13) . ?
Pd N2 2.0162(13) 2_567 ?
Pd N1 2.0265(13) . ?
Pd N1 2.0265(13) 2_567 ?
Cl1 Cl3 0.667(2) 2_666 ?
Cl1 C21 1.749(4) . ?
Cl1 C21 1.805(4) 2_666 ?
Cl2 C21 1.755(4) . ?
Cl2 Cl3 2.353(2) 2_666 ?
Cl3 C21 1.595(4) 2_666 ?
Cl3 C21 1.757(4) . ?
N1 N4 1.2956(16) . ?
N1 C1 1.4235(17) . ?
N2 N3 1.2925(15) . ?
N2 C7 1.4208(18) . ?
N3 C13 1.3507(18) . ?
N4 C13 1.3426(18) . ?
C1 C2 1.3910(18) . ?
C1 C6 1.395(2) . ?
C2 C3 1.3943(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3958(18) . ?
C7 C12 1.3989(19) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.4782(18) . ?
C14 C15 1.393(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 C20 1.510(3) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?

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 Pd N2 180.0 . 2_567 ?
N2 Pd N1 82.04(6) . . ?
N2 Pd N1 97.96(6) 2_567 . ?
N2 Pd N1 97.97(6) . 2_567 ?
N2 Pd N1 82.03(6) 2_567 2_567 ?
N1 Pd N1 180.0 . 2_567 ?
Cl3 Cl1 C21 65.7(2) 2_666 . ?
Cl3 Cl1 C21 75.2(2) 2_666 2_666 ?
C21 Cl1 C21 60.1(2) . 2_666 ?
C21 Cl2 Cl3 42.66(13) . 2_666 ?
Cl1 Cl3 C21 91.9(3) 2_666 2_666 ?
Cl1 Cl3 C21 83.3(2) 2_666 . ?
C21 Cl3 C21 63.9(2) 2_666 . ?
Cl1 Cl3 Cl2 137.9(3) 2_666 2_666 ?
C21 Cl3 Cl2 48.21(15) 2_666 2_666 ?
C21 Cl3 Cl2 88.42(15) . 2_666 ?
N4 N1 C1 113.74(11) . . ?
N4 N1 Pd 121.08(9) . . ?
C1 N1 Pd 124.77(9) . . ?
N3 N2 C7 115.11(11) . . ?
N3 N2 Pd 122.32(9) . . ?
C7 N2 Pd 121.55(9) . . ?
N2 N3 C13 120.38(12) . . ?
N1 N4 C13 121.90(12) . . ?
C2 C1 C6 119.54(13) . . ?
C2 C1 N1 119.00(12) . . ?
C6 C1 N1 121.46(13) . . ?
C1 C2 C3 119.99(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.58(13) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.27(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.80(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.82(15) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 120.06(13) . . ?
C8 C7 N2 117.96(12) . . ?
C12 C7 N2 121.97(12) . . ?
C9 C8 C7 119.89(13) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.23(13) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.68(14) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.71(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 119.39(13) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
N4 C13 N3 125.76(12) . . ?
N4 C13 C14 115.90(12) . . ?
N3 C13 C14 117.09(12) . . ?
C15 C14 C19 118.44(14) . . ?
C15 C14 C13 121.75(13) . . ?
C19 C14 C13 119.78(14) . . ?
C14 C15 C16 120.40(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 121.00(17) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.36(16) . . ?
C18 C17 C20 120.3(2) . . ?
C16 C17 C20 121.4(2) . . ?
C17 C18 C19 121.03(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 120.77(17) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl1 C21 Cl2 110.7(2) . . ?
Cl1 C21 Cl3 110.9(2) . . ?
Cl2 C21 Cl3 111.3(2) . . ?
Cl1 C21 H21 107.9 . . ?
Cl2 C21 H21 107.9 . . ?
Cl3 C21 H21 107.9 . . ?

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
C7 N2 N3 C13 167.14(11) . . . . ?
Pd N2 N3 C13 -24.22(16) . . . . ?
C1 N1 N4 C13 -164.70(12) . . . . ?
Pd N1 N4 C13 22.37(17) . . . . ?
N4 N1 C1 C2 166.01(12) . . . . ?
Pd N1 C1 C2 -21.36(17) . . . . ?
N4 N1 C1 C6 -13.7(2) . . . . ?
Pd N1 C1 C6 158.95(14) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C2 C3 -179.93(13) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
N1 C1 C6 C5 -179.87(19) . . . . ?
N3 N2 C7 C8 -161.83(12) . . . . ?
Pd N2 C7 C8 29.43(15) . . . . ?
N3 N2 C7 C12 19.50(18) . . . . ?
Pd N2 C7 C12 -149.24(10) . . . . ?
C12 C7 C8 C9 1.5(2) . . . . ?
N2 C7 C8 C9 -177.18(12) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C10 C11 C12 C7 0.6(2) . . . . ?
C8 C7 C12 C11 -1.8(2) . . . . ?
N2 C7 C12 C11 176.84(12) . . . . ?
N1 N4 C13 N3 22.5(2) . . . . ?
N1 N4 C13 C14 -170.65(12) . . . . ?
N2 N3 C13 N4 -21.7(2) . . . . ?
N2 N3 C13 C14 171.60(12) . . . . ?
N4 C13 C14 C15 -161.91(14) . . . . ?
N3 C13 C14 C15 6.1(2) . . . . ?
N4 C13 C14 C19 19.9(2) . . . . ?
N3 C13 C14 C19 -172.14(14) . . . . ?
C19 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C16 -178.31(16) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C15 C16 C17 C20 -178.9(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C20 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C15 C14 C19 C18 0.4(3) . . . . ?
C13 C14 C19 C18 178.65(18) . . . . ?
Cl3 Cl1 C21 Cl2 16.0(2) 2_666 . . . ?
C21 Cl1 C21 Cl2 102.4(3) 2_666 . . . ?
Cl3 Cl1 C21 Cl3 -108.0(3) 2_666 . . . ?
C21 Cl1 C21 Cl3 -21.69(11) 2_666 . . . ?
Cl3 Cl2 C21 Cl1 -6.04(9) 2_666 . . . ?
Cl3 Cl2 C21 Cl3 117.8(3) 2_666 . . . ?
Cl1 Cl3 C21 Cl1 119.2(3) 2_666 . . . ?
C21 Cl3 C21 Cl1 23.81(12) 2_666 . . . ?
Cl2 Cl3 C21 Cl1 -19.40(19) 2_666 . . . ?
Cl1 Cl3 C21 Cl2 -4.5(3) 2_666 . . . ?
C21 Cl3 C21 Cl2 -99.9(3) 2_666 . . . ?
Cl2 Cl3 C21 Cl2 -143.15(18) 2_666 . . . ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -1.086
_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_molan455c_ez
_database_code_depnum_ccdc_archive 'CCDC 1835847'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H56 Cl N5 Pd'
_chemical_formula_weight         712.71

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                   14.8027(6)
_cell_length_b                   16.6849(6)
_cell_length_c                   15.6639(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.675(2)
_cell_angle_gamma                90
_cell_volume                     3686.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.17

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_max          0.35
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54583
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8160
_reflns_number_gt                6732
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0048P)²+16.4457P] 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_number_reflns         8160
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_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 0.77021(2) 0.09719(2) 0.45921(2) 0.02427(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79873(7) 0.04660(7) 0.33286(7) 0.0377(2) Uani 1 1 d . . . . .
N1 N 0.7411(2) 0.14857(19) 0.5656(2) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.8691(2) 0.19235(18) 0.47985(18) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.8441(2) 0.26464(18) 0.49313(19) 0.0227(6) Uani 1 1 d . . . . .
N4 N 0.7316(2) 0.22529(19) 0.5707(2) 0.0246(6) Uani 1 1 d . . . . .
N5 N 0.5654(2) 0.26825(19) 0.2601(2) 0.0263(6) Uani 1 1 d . . . . .
C1 C 0.7127(3) 0.1041(2) 0.6324(2) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.6644(3) 0.1409(3) 0.6855(3) 0.0411(10) Uani 1 1 d . . . . .
H2 H 0.647508 0.195896 0.677247 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6414(4) 0.0963(3) 0.7504(3) 0.0484(12) Uani 1 1 d . . . . .
H3 H 0.605809 0.120051 0.785050 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6699(3) 0.0174(3) 0.7650(3) 0.0472(12) Uani 1 1 d . . . . .
H4 H 0.653461 -0.012860 0.809414 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7222(3) -0.0180(3) 0.7153(3) 0.0400(10) Uani 1 1 d . . . . .
H5 H 0.742914 -0.071983 0.726397 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7442(3) 0.0263(3) 0.6492(3) 0.0322(8) Uani 1 1 d . . . . .
H6 H 0.780956 0.002946 0.615473 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9615(2) 0.1888(2) 0.4695(2) 0.0221(7) Uani 1 1 d . . . . .
C8 C 1.0078(2) 0.2551(2) 0.4486(2) 0.0271(8) Uani 1 1 d . . . . .
H8 H 0.977258 0.305839 0.438474 0.032 Uiso 1 1 calc R U . . .
C9 C 1.0995(3) 0.2466(3) 0.4425(3) 0.0349(9) Uani 1 1 d . . . . .
H9 H 1.131429 0.291651 0.428091 0.042 Uiso 1 1 calc R U . . .
C10 C 1.1443(3) 0.1722(3) 0.4574(3) 0.0348(9) Uani 1 1 d . . . . .
H10 H 1.206511 0.166466 0.452772 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0985(3) 0.1068(2) 0.4791(2) 0.0288(8) Uani 1 1 d . . . . .
H11 H 1.129725 0.056398 0.490579 0.035 Uiso 1 1 calc R U . . .
C12 C 1.0064(2) 0.1145(2) 0.4840(2) 0.0250(7) Uani 1 1 d . . . . .
H12 H 0.974377 0.069047 0.497284 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7685(2) 0.2772(2) 0.5241(2) 0.0237(7) Uani 1 1 d . . . . .
C14 C 0.7366(2) 0.3612(2) 0.5222(2) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.7753(3) 0.4216(2) 0.4821(3) 0.0300(8) Uani 1 1 d . . . . .
H15 H 0.822168 0.408346 0.454347 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7461(3) 0.5008(3) 0.4822(3) 0.0342(9) Uani 1 1 d . . . . .
H16 H 0.773628 0.540768 0.454731 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6776(3) 0.5224(3) 0.5215(3) 0.0359(9) Uani 1 1 d . . . . .
C18 C 0.6361(3) 0.4623(3) 0.5577(3) 0.0387(10) Uani 1 1 d . . . . .
H18 H 0.587081 0.475747 0.582625 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6644(3) 0.3831(3) 0.5585(3) 0.0308(8) Uani 1 1 d . . . . .
H19 H 0.634594 0.343257 0.583907 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6505(4) 0.6092(3) 0.5268(4) 0.0494(12) Uani 1 1 d . . . . .
H20A H 0.664470 0.639690 0.478885 0.074 Uiso 1 1 calc R U . . .
H20B H 0.686782 0.631375 0.585067 0.074 Uiso 1 1 calc R U . . .
H20C H 0.582540 0.612795 0.519993 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6660(2) 0.0107(2) 0.4352(3) 0.0261(8) Uani 1 1 d . . . . .
H21A H 0.627928 0.012336 0.372007 0.039 Uiso 1 1 calc R U . . .
H21B H 0.625098 0.020931 0.472919 0.039 Uiso 1 1 calc R U . . .
H21C H 0.695375 -0.042237 0.449418 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5258(3) 0.2079(2) 0.1862(2) 0.0290(8) Uani 1 1 d . . . . .
H22A H 0.545327 0.223750 0.133492 0.035 Uiso 1 1 calc R U . . .
H22B H 0.455714 0.210436 0.168435 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5562(3) 0.1218(2) 0.2099(3) 0.0336(9) Uani 1 1 d . . . . .
H23A H 0.525842 0.101166 0.253744 0.040 Uiso 1 1 calc R U . . .
H23B H 0.625776 0.119527 0.237703 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5277(3) 0.0700(3) 0.1261(3) 0.0364(9) Uani 1 1 d . . . . .
H24A H 0.458311 0.073747 0.097766 0.044 Uiso 1 1 calc R U . . .
H24B H 0.558841 0.090728 0.082787 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5550(3) -0.0170(3) 0.1462(3) 0.0425(10) Uani 1 1 d . . . . .
H25A H 0.525503 -0.037424 0.190088 0.064 Uiso 1 1 calc R U . . .
H25B H 0.624055 -0.021366 0.170707 0.064 Uiso 1 1 calc R U . . .
H25C H 0.532934 -0.048452 0.090952 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6729(2) 0.2715(2) 0.2853(2) 0.0270(8) Uani 1 1 d . . . . .
H26A H 0.695655 0.313038 0.331985 0.032 Uiso 1 1 calc R U . . .
H26B H 0.698281 0.219407 0.312406 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7149(3) 0.2890(3) 0.2102(3) 0.0338(9) Uani 1 1 d . . . . .
H27A H 0.696183 0.343383 0.186007 0.041 Uiso 1 1 calc R U . . .
H27B H 0.690861 0.249828 0.161060 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8224(3) 0.2833(3) 0.2471(3) 0.0353(9) Uani 1 1 d . . . . .
H28A H 0.845417 0.323711 0.295102 0.042 Uiso 1 1 calc R U . . .
H28B H 0.839768 0.229695 0.274277 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8719(3) 0.2964(3) 0.1767(3) 0.0468(11) Uani 1 1 d . . . . .
H29A H 0.940361 0.289382 0.203725 0.070 Uiso 1 1 calc R U . . .
H29B H 0.858891 0.350840 0.152575 0.070 Uiso 1 1 calc R U . . .
H29C H 0.848346 0.257478 0.128141 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5221(3) 0.3495(2) 0.2247(3) 0.0298(8) Uani 1 1 d . . . . .
H30A H 0.533965 0.359185 0.166679 0.036 Uiso 1 1 calc R U . . .
H30B H 0.452626 0.345397 0.212395 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5560(3) 0.4222(2) 0.2832(3) 0.0317(8) Uani 1 1 d . . . . .
H31A H 0.623976 0.431746 0.290805 0.038 Uiso 1 1 calc R U . . .
H31B H 0.548437 0.413096 0.343143 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4976(3) 0.4949(3) 0.2389(3) 0.0397(10) Uani 1 1 d . . . . .
H32A H 0.500848 0.499769 0.176946 0.048 Uiso 1 1 calc R U . . .
H32B H 0.430449 0.485562 0.235241 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5295(4) 0.5729(3) 0.2873(3) 0.0438(11) Uani 1 1 d . . . . .
H33A H 0.524838 0.569288 0.348250 0.066 Uiso 1 1 calc R U . . .
H33B H 0.488910 0.616491 0.255095 0.066 Uiso 1 1 calc R U . . .
H33C H 0.595352 0.583506 0.289885 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5430(3) 0.2448(2) 0.3452(3) 0.0308(8) Uani 1 1 d . . . . .
H34A H 0.569221 0.286351 0.391085 0.037 Uiso 1 1 calc R U . . .
H34B H 0.576309 0.193952 0.367615 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4385(3) 0.2339(3) 0.3363(3) 0.0388(10) Uani 1 1 d . . . . .
H35A H 0.411138 0.191096 0.292264 0.047 Uiso 1 1 calc R U . A 1
H35B H 0.403694 0.284240 0.314639 0.047 Uiso 1 1 calc R U . A 1
C36A C 0.4277(6) 0.2109(5) 0.4295(6) 0.0371(19) Uani 0.662(14) 1 d . . P B 1
H36A H 0.458650 0.252613 0.473693 0.045 Uiso 0.662(14) 1 calc R U P B 1
H36B H 0.359483 0.210279 0.424797 0.045 Uiso 0.662(14) 1 calc R U P B 1
C37A C 0.4710(5) 0.1292(4) 0.4638(4) 0.0351(19) Uani 0.662(14) 1 d . . P B 1
H37A H 0.444925 0.088302 0.417991 0.053 Uiso 0.662(14) 1 calc R U P B 1
H37B H 0.455714 0.115369 0.518618 0.053 Uiso 0.662(14) 1 calc R U P B 1
H37C H 0.539973 0.131646 0.476601 0.053 Uiso 0.662(14) 1 calc R U P B 1
C36B C 0.4201(13) 0.1746(16) 0.4012(15) 0.060(6) Uani 0.338(14) 1 d . . P B 2
H36C H 0.351785 0.175856 0.396060 0.072 Uiso 0.338(14) 1 calc R U P B 2
H36D H 0.434941 0.120150 0.384134 0.072 Uiso 0.338(14) 1 calc R U P B 2
C37B C 0.4753(12) 0.1891(11) 0.4954(14) 0.060(6) Uani 0.338(14) 1 d . . P B 2
H37D H 0.543098 0.183724 0.502333 0.090 Uiso 0.338(14) 1 calc R U P B 2
H37E H 0.457194 0.149905 0.533877 0.090 Uiso 0.338(14) 1 calc R U P B 2
H37F H 0.462396 0.243334 0.512740 0.090 Uiso 0.338(14) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.033(3) . ?
Pd1 C21 2.062(3) . ?
Pd1 N2 2.117(3) . ?
Pd1 Cl1 2.3055(10) . ?
N1 N4 1.293(4) . ?
N1 C1 1.445(4) . ?
N2 N3 1.297(4) . ?
N2 C7 1.427(4) . ?
N3 C13 1.363(4) . ?
N4 C13 1.352(5) . ?
N5 C22 1.512(5) . ?
N5 C26 1.519(4) . ?
N5 C34 1.520(5) . ?
N5 C30 1.529(5) . ?
C1 C6 1.376(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.476(5) . ?
C14 C15 1.400(6) . ?
C14 C19 1.402(5) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 C20 1.512(6) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.517(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.511(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.507(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36B 1.50(2) . ?
C35 C36A 1.563(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36A C37A 1.533(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C36B C37B 1.47(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 C21 96.39(14) . . ?
N1 Pd1 N2 82.37(12) . . ?
C21 Pd1 N2 175.71(13) . . ?
N1 Pd1 Cl1 176.06(9) . . ?
C21 Pd1 Cl1 84.80(12) . . ?
N2 Pd1 Cl1 96.17(8) . . ?
N4 N1 C1 113.7(3) . . ?
N4 N1 Pd1 121.5(2) . . ?
C1 N1 Pd1 123.9(2) . . ?
N3 N2 C7 112.8(3) . . ?
N3 N2 Pd1 120.3(2) . . ?
C7 N2 Pd1 126.4(2) . . ?
N2 N3 C13 120.4(3) . . ?
N1 N4 C13 122.1(3) . . ?
C22 N5 C26 110.8(3) . . ?
C22 N5 C34 111.2(3) . . ?
C26 N5 C34 105.8(3) . . ?
C22 N5 C30 106.9(3) . . ?
C26 N5 C30 110.7(3) . . ?
C34 N5 C30 111.5(3) . . ?
C6 C1 C2 120.4(4) . . ?
C6 C1 N1 117.8(3) . . ?
C2 C1 N1 121.4(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 N2 116.4(3) . . ?
C8 C7 N2 123.4(3) . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.9(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N4 C13 N3 127.1(3) . . ?
N4 C13 C14 116.0(3) . . ?
N3 C13 C14 115.6(3) . . ?
C15 C14 C19 117.4(4) . . ?
C15 C14 C13 121.3(3) . . ?
C19 C14 C13 121.3(3) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C20 120.9(4) . . ?
C16 C17 C20 121.1(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Pd1 C21 H21A 109.5 . . ?
Pd1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Pd1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 115.2(3) . . ?
N5 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N5 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 110.1(3) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 112.2(4) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N5 116.7(3) . . ?
C27 C26 H26A 108.1 . . ?
N5 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
N5 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 108.7(3) . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 C27 113.3(4) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
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 . . ?
C31 C30 N5 117.8(3) . . ?
C31 C30 H30A 107.9 . . ?
N5 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
N5 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 C32 108.9(3) . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C33 C32 C31 114.2(4) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 116.0(3) . . ?
N5 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
N5 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36B C35 C34 113.9(8) . . ?
C34 C35 C36A 109.5(4) . . ?
C34 C35 H35A 109.8 . . ?
C36A C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C36A C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C37A C36A C35 113.2(6) . . ?
C37A C36A H36A 108.9 . . ?
C35 C36A H36A 108.9 . . ?
C37A C36A H36B 108.9 . . ?
C35 C36A H36B 108.9 . . ?
H36A C36A H36B 107.7 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C37B C36B C35 114.2(18) . . ?
C37B C36B H36C 108.7 . . ?
C35 C36B H36C 108.7 . . ?
C37B C36B H36D 108.7 . . ?
C35 C36B H36D 108.7 . . ?
H36C C36B H36D 107.6 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?

_refine_diff_density_max         2.203
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1835848'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 N8 O2 Pd2, C H2 Cl2'
_chemical_formula_sum            'C41 H38 Cl2 N8 O2 Pd2'
_chemical_formula_weight         958.49


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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.897(2)
_cell_length_b                   12.993(3)
_cell_length_c                   16.703(3)
_cell_angle_alpha                105.23(3)
_cell_angle_beta                 106.50(3)
_cell_angle_gamma                98.54(3)
_cell_volume                     1928.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   sadabs


_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58674
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.648
_diffrn_reflns_theta_max         29.536
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11162
_reflns_number_gt                10833
_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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS - CCP4'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'Wingx 2013.03 (Farrugia, 2012)'

_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)+(0.0522P)²+5.2537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0194(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11162
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1A Pd 0.81298(2) 0.39851(2) 0.52881(2) 0.01326(6) Uani 1 1 d . . . . .
N1A N 0.7900(2) 0.24179(16) 0.52374(13) 0.0155(4) Uani 1 1 d . . . . .
N2A N 0.7913(2) 0.41799(17) 0.64645(13) 0.0150(4) Uani 1 1 d . . . . .
N3A N 0.8711(2) 0.37925(17) 0.70219(13) 0.0161(4) Uani 1 1 d . . . . .
N4A N 0.8576(2) 0.21501(17) 0.59067(14) 0.0169(4) Uani 1 1 d . . . . .
O1A O 0.8498(2) 0.38526(14) 0.41332(11) 0.0151(3) Uani 1 1 d . . . . .
H1A H 0.925(5) 0.390(3) 0.424(3) 0.023 Uiso 1 1 d . U . . .
C1A C 0.7040(3) 0.15039(19) 0.44754(16) 0.0171(4) Uani 1 1 d . . . . .
C2A C 0.6632(4) 0.0467(2) 0.45511(19) 0.0288(6) Uani 1 1 d . . . . .
H2A H 0.692272 0.036095 0.509805 0.035 Uiso 1 1 calc R U . . .
C3A C 0.5787(4) -0.0405(2) 0.3800(2) 0.0349(7) Uani 1 1 d . . . . .
H3A H 0.551285 -0.109682 0.384722 0.042 Uiso 1 1 calc R U . . .
C4A C 0.5346(4) -0.0255(2) 0.2975(2) 0.0289(6) Uani 1 1 d . . . . .
H4A H 0.477366 -0.084069 0.247603 0.035 Uiso 1 1 calc R U . . .
C5A C 0.5768(3) 0.0775(2) 0.29081(17) 0.0229(5) Uani 1 1 d . . . . .
H5A H 0.548723 0.087654 0.235938 0.027 Uiso 1 1 calc R U . . .
C6A C 0.6606(3) 0.1657(2) 0.36514(17) 0.0197(4) Uani 1 1 d . . . . .
H6A H 0.687752 0.234735 0.360086 0.024 Uiso 1 1 calc R U . . .
C7A C 0.7284(3) 0.50181(19) 0.68272(16) 0.0159(4) Uani 1 1 d . . . . .
C8A C 0.6227(3) 0.5323(2) 0.62420(16) 0.0179(4) Uani 1 1 d . . . . .
H8A H 0.590917 0.494144 0.564119 0.022 Uiso 1 1 calc R U . . .
C9A C 0.5649(3) 0.6191(2) 0.65521(19) 0.0219(5) Uani 1 1 d . . . . .
H9A H 0.496076 0.640017 0.615860 0.026 Uiso 1 1 calc R U . . .
C10A C 0.6097(3) 0.6747(2) 0.74484(19) 0.0241(5) Uani 1 1 d . . . . .
H10A H 0.572272 0.733767 0.765648 0.029 Uiso 1 1 calc R U . . .
C11A C 0.7110(3) 0.6418(2) 0.80382(18) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.738822 0.677894 0.864065 0.028 Uiso 1 1 calc R U . . .
C12A C 0.7708(3) 0.5556(2) 0.77346(16) 0.0189(4) Uani 1 1 d . . . . .
H12A H 0.838336 0.533940 0.813014 0.023 Uiso 1 1 calc R U . . .
C13A C 0.9181(3) 0.28971(19) 0.67267(16) 0.0163(4) Uani 1 1 d . . . . .
C14A C 1.0287(3) 0.2597(2) 0.73633(16) 0.0173(4) Uani 1 1 d . . . . .
C15A C 1.0853(3) 0.1704(2) 0.70672(18) 0.0227(5) Uani 1 1 d . . . . .
H15A H 1.050694 0.129102 0.647208 0.027 Uiso 1 1 calc R U . . .
C16A C 1.1929(3) 0.1427(2) 0.7654(2) 0.0263(5) Uani 1 1 d . . . . .
H16A H 1.228342 0.082499 0.744605 0.032 Uiso 1 1 calc R U . . .
C17A C 1.2487(3) 0.2035(2) 0.85486(18) 0.0224(5) Uani 1 1 d . . . . .
C18A C 1.1926(3) 0.2929(2) 0.88403(18) 0.0232(5) Uani 1 1 d . . . . .
H18A H 1.227905 0.334282 0.943517 0.028 Uiso 1 1 calc R U . . .
C19A C 1.0848(3) 0.3215(2) 0.82588(17) 0.0211(5) Uani 1 1 d . . . . .
H19A H 1.049903 0.382011 0.846733 0.025 Uiso 1 1 calc R U . . .
C20A C 1.3693(3) 0.1744(3) 0.9171(2) 0.0313(6) Uani 1 1 d . . . . .
H20D H 1.369431 0.098918 0.892321 0.047 Uiso 1 1 calc R U . . .
H20E H 1.354126 0.185232 0.972688 0.047 Uiso 1 1 calc R U . . .
H20F H 1.460852 0.220695 0.925767 0.047 Uiso 1 1 calc R U . . .
Pd1B Pd 0.79263(2) 0.52536(2) 0.39771(2) 0.01297(6) Uani 1 1 d . . . . .
N1B N 0.7180(2) 0.65633(16) 0.39367(13) 0.0150(4) Uani 1 1 d . . . . .
N2B N 0.7279(2) 0.47449(16) 0.26759(13) 0.0146(3) Uani 1 1 d . . . . .
N3B N 0.6335(2) 0.50853(17) 0.21666(13) 0.0156(4) Uani 1 1 d . . . . .
N4B N 0.6229(2) 0.66779(16) 0.32808(13) 0.0157(4) Uani 1 1 d . . . . .
O1B O 0.8533(2) 0.56030(14) 0.53355(11) 0.0158(3) Uani 1 1 d . . . . .
H1B H 0.805(4) 0.592(3) 0.556(3) 0.024 Uiso 1 1 d . U . . .
C1B C 0.7513(3) 0.74273(18) 0.47512(15) 0.0153(4) Uani 1 1 d . . . . .
C2B C 0.6409(3) 0.7773(2) 0.50319(17) 0.0190(4) Uani 1 1 d . . . . .
H2B H 0.544023 0.745313 0.468892 0.023 Uiso 1 1 calc R U . . .
C3B C 0.6780(3) 0.8604(2) 0.58347(18) 0.0234(5) Uani 1 1 d . . . . .
H3B H 0.605208 0.883691 0.603099 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8228(3) 0.9089(2) 0.63450(17) 0.0248(5) Uani 1 1 d . . . . .
H4B H 0.846564 0.965482 0.687341 0.030 Uiso 1 1 calc R U . . .
C5B C 0.9317(3) 0.8726(2) 0.60642(18) 0.0246(5) Uani 1 1 d . . . . .
H5B H 1.028601 0.904362 0.640805 0.030 Uiso 1 1 calc R U . . .
C6B C 0.8962(3) 0.7890(2) 0.52716(17) 0.0199(4) Uani 1 1 d . . . . .
H6B H 0.969203 0.763972 0.508810 0.024 Uiso 1 1 calc R U . . .
C7B C 0.7593(3) 0.37577(19) 0.22221(15) 0.0155(4) Uani 1 1 d . . . . .
C8B C 0.6511(3) 0.2962(2) 0.14994(16) 0.0192(4) Uani 1 1 d . . . . .
H8B H 0.560619 0.309636 0.127303 0.023 Uiso 1 1 calc R U . . .
C9B C 0.6801(3) 0.1968(2) 0.11221(18) 0.0235(5) Uani 1 1 d . . . . .
H9B H 0.608453 0.143465 0.064216 0.028 Uiso 1 1 calc R U . . .
C10B C 0.8156(3) 0.1763(2) 0.14571(18) 0.0238(5) Uani 1 1 d . . . . .
H10B H 0.833318 0.108696 0.121513 0.029 Uiso 1 1 calc R U . . .
C11B C 0.9243(3) 0.2574(2) 0.21545(17) 0.0206(5) Uani 1 1 d . . . . .
H11B H 1.015714 0.244742 0.236852 0.025 Uiso 1 1 calc R U . . .
C12B C 0.8969(3) 0.3576(2) 0.25340(16) 0.0169(4) Uani 1 1 d . . . . .
H12B H 0.970264 0.412149 0.299448 0.020 Uiso 1 1 calc R U . . .
C13B C 0.5806(3) 0.59502(19) 0.24605(15) 0.0158(4) Uani 1 1 d . . . . .
C14B C 0.4621(3) 0.61456(19) 0.17877(15) 0.0159(4) Uani 1 1 d . . . . .
C15B C 0.4284(3) 0.5604(2) 0.08896(16) 0.0196(4) Uani 1 1 d . . . . .
H15B H 0.484682 0.514232 0.070547 0.023 Uiso 1 1 calc R U . . .
C16B C 0.3114(3) 0.5747(2) 0.02660(16) 0.0204(5) Uani 1 1 d . . . . .
H16B H 0.291437 0.538372 -0.032951 0.025 Uiso 1 1 calc R U . . .
C17B C 0.2237(3) 0.6424(2) 0.05185(17) 0.0189(4) Uani 1 1 d . . . . .
C18B C 0.2592(3) 0.6980(2) 0.14165(17) 0.0189(4) Uani 1 1 d . . . . .
H18B H 0.203701 0.744909 0.160028 0.023 Uiso 1 1 calc R U . . .
C19B C 0.3764(3) 0.68431(19) 0.20395(16) 0.0169(4) Uani 1 1 d . . . . .
H19B H 0.397984 0.722229 0.263379 0.020 Uiso 1 1 calc R U . . .
C20B C 0.0914(3) 0.6516(3) -0.01555(19) 0.0259(5) Uani 1 1 d . . . . .
H20A H 0.107385 0.640871 -0.070934 0.039 Uiso 1 1 calc R U . . .
H20B H 0.074100 0.723219 0.004069 0.039 Uiso 1 1 calc R U . . .
H20C H 0.008682 0.596623 -0.022696 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.96638(13) 0.05678(9) 0.88456(8) 0.0545(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71686(15) -0.03519(17) 0.92436(8) 0.0833(5) Uani 1 1 d . . . . .
C40 C 0.8480(7) -0.0613(4) 0.8758(4) 0.0702(16) Uani 1 1 d . . . . .
H40A H 0.903418 -0.105899 0.903469 0.084 Uiso 1 1 calc R U . . .
H40B H 0.799748 -0.103360 0.813939 0.084 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
Pd1A N2A 1.991(2) . ?
Pd1A N1A 1.992(2) . ?
Pd1A O1A 2.0317(18) . ?
Pd1A O1B 2.0567(18) . ?
Pd1A Pd1B 3.0490(8) . ?
N1A N4A 1.291(3) . ?
N1A C1A 1.430(3) . ?
N2A N3A 1.300(3) . ?
N2A C7A 1.418(3) . ?
N3A C13A 1.343(3) . ?
N4A C13A 1.356(3) . ?
O1A Pd1B 2.0428(18) . ?
O1A H1A 0.70(4) . ?
C1A C2A 1.397(4) . ?
C1A C6A 1.397(3) . ?
C2A C3A 1.390(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.397(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.384(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.389(4) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.397(3) . ?
C7A C12A 1.399(3) . ?
C8A C9A 1.385(4) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.385(4) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.395(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.389(4) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.471(3) . ?
C14A C19A 1.398(3) . ?
C14A C15A 1.398(3) . ?
C15A C16A 1.388(4) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.394(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.393(4) . ?
C17A C20A 1.511(4) . ?
C18A C19A 1.392(4) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
Pd1B N1B 1.963(2) . ?
Pd1B N2B 1.975(2) . ?
Pd1B O1B 2.0781(18) . ?
N1B N4B 1.285(3) . ?
N1B C1B 1.433(3) . ?
N2B N3B 1.289(3) . ?
N2B C7B 1.435(3) . ?
N3B C13B 1.345(3) . ?
N4B C13B 1.350(3) . ?
O1B H1B 0.78(4) . ?
C1B C6B 1.391(4) . ?
C1B C2B 1.393(3) . ?
C2B C3B 1.393(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.390(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.388(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.386(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C12B 1.393(3) . ?
C7B C8B 1.398(3) . ?
C8B C9B 1.391(4) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.393(4) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.390(4) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.392(3) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.481(3) . ?
C14B C19B 1.396(3) . ?
C14B C15B 1.396(3) . ?
C15B C16B 1.393(3) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.395(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.397(3) . ?
C17B C20B 1.508(4) . ?
C18B C19B 1.390(3) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
Cl1 C40 1.732(5) . ?
Cl2 C40 1.744(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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
N2A Pd1A N1A 82.92(9) . . ?
N2A Pd1A O1A 175.91(8) . . ?
N1A Pd1A O1A 98.76(8) . . ?
N2A Pd1A O1B 99.19(8) . . ?
N1A Pd1A O1B 175.35(8) . . ?
O1A Pd1A O1B 78.87(8) . . ?
N2A Pd1A Pd1B 137.96(6) . . ?
N1A Pd1A Pd1B 136.59(6) . . ?
O1A Pd1A Pd1B 41.69(5) . . ?
O1B Pd1A Pd1B 42.76(5) . . ?
N4A N1A C1A 114.3(2) . . ?
N4A N1A Pd1A 121.16(16) . . ?
C1A N1A Pd1A 124.49(16) . . ?
N3A N2A C7A 116.0(2) . . ?
N3A N2A Pd1A 120.19(16) . . ?
C7A N2A Pd1A 120.66(15) . . ?
N2A N3A C13A 120.0(2) . . ?
N1A N4A C13A 121.6(2) . . ?
Pd1A O1A Pd1B 96.89(8) . . ?
Pd1A O1A H1A 104(3) . . ?
Pd1B O1A H1A 113(3) . . ?
C2A C1A C6A 120.1(2) . . ?
C2A C1A N1A 120.5(2) . . ?
C6A C1A N1A 119.4(2) . . ?
C3A C2A C1A 119.3(3) . . ?
C3A C2A H2A 120.4 . . ?
C1A C2A H2A 120.4 . . ?
C2A C3A C4A 120.8(3) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 119.3(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A C6A 120.7(3) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 119.8(2) . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A H6A 120.1 . . ?
C8A C7A C12A 119.8(2) . . ?
C8A C7A N2A 117.7(2) . . ?
C12A C7A N2A 122.5(2) . . ?
C9A C8A C7A 120.3(2) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C8A C9A C10A 120.0(2) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C11A 119.8(2) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 120.7(2) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C7A 119.2(2) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
N3A C13A N4A 124.9(2) . . ?
N3A C13A C14A 118.5(2) . . ?
N4A C13A C14A 115.9(2) . . ?
C19A C14A C15A 118.4(2) . . ?
C19A C14A C13A 121.8(2) . . ?
C15A C14A C13A 119.7(2) . . ?
C16A C15A C14A 120.6(3) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C15A C16A C17A 121.3(3) . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A H16A 119.3 . . ?
C18A C17A C16A 118.0(2) . . ?
C18A C17A C20A 121.6(3) . . ?
C16A C17A C20A 120.5(3) . . ?
C19A C18A C17A 121.3(2) . . ?
C19A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C18A C19A C14A 120.4(2) . . ?
C18A C19A H19A 119.8 . . ?
C14A C19A H19A 119.8 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1B Pd1B N2B 88.87(9) . . ?
N1B Pd1B O1A 170.96(8) . . ?
N2B Pd1B O1A 96.28(8) . . ?
N1B Pd1B O1B 96.26(8) . . ?
N2B Pd1B O1B 173.49(8) . . ?
O1A Pd1B O1B 78.13(7) . . ?
N1B Pd1B Pd1A 130.40(6) . . ?
N2B Pd1B Pd1A 131.31(6) . . ?
O1A Pd1B Pd1A 41.42(5) . . ?
O1B Pd1B Pd1A 42.22(5) . . ?
N4B N1B C1B 113.98(19) . . ?
N4B N1B Pd1B 127.13(16) . . ?
C1B N1B Pd1B 117.95(15) . . ?
N3B N2B C7B 113.45(19) . . ?
N3B N2B Pd1B 125.52(16) . . ?
C7B N2B Pd1B 119.49(15) . . ?
N2B N3B C13B 123.5(2) . . ?
N1B N4B C13B 121.9(2) . . ?
Pd1A O1B Pd1B 95.02(8) . . ?
Pd1A O1B H1B 111(3) . . ?
Pd1B O1B H1B 115(3) . . ?
C6B C1B C2B 120.5(2) . . ?
C6B C1B N1B 118.7(2) . . ?
C2B C1B N1B 120.8(2) . . ?
C1B C2B C3B 118.9(2) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
C4B C3B C2B 120.6(3) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C5B C4B C3B 119.9(2) . . ?
C5B C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C6B C5B C4B 120.1(3) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 119.9(2) . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C12B C7B C8B 120.2(2) . . ?
C12B C7B N2B 119.3(2) . . ?
C8B C7B N2B 120.4(2) . . ?
C9B C8B C7B 119.4(2) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C8B C9B C10B 120.5(2) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B H9B 119.7 . . ?
C11B C10B C9B 119.7(2) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C12B 120.3(2) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C11B C12B C7B 119.8(2) . . ?
C11B C12B H12B 120.1 . . ?
C7B C12B H12B 120.1 . . ?
N3B C13B N4B 128.8(2) . . ?
N3B C13B C14B 115.5(2) . . ?
N4B C13B C14B 115.6(2) . . ?
C19B C14B C15B 118.1(2) . . ?
C19B C14B C13B 120.6(2) . . ?
C15B C14B C13B 121.3(2) . . ?
C16B C15B C14B 120.8(2) . . ?
C16B C15B H15B 119.6 . . ?
C14B C15B H15B 119.6 . . ?
C15B C16B C17B 121.2(2) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C16B C17B C18B 117.9(2) . . ?
C16B C17B C20B 120.9(2) . . ?
C18B C17B C20B 121.2(2) . . ?
C19B C18B C17B 121.0(2) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C14B 121.1(2) . . ?
C18B C19B H19B 119.5 . . ?
C14B C19B H19B 119.5 . . ?
C17B C20B H20A 109.5 . . ?
C17B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C17B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
Cl1 C40 Cl2 113.4(3) . . ?
Cl1 C40 H40A 108.9 . . ?
Cl2 C40 H40A 108.9 . . ?
Cl1 C40 H40B 108.9 . . ?
Cl2 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?

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
C7A N2A N3A C13A 170.6(2) . . . . ?
Pd1A N2A N3A C13A -29.4(3) . . . . ?
C1A N1A N4A C13A -165.8(2) . . . . ?
Pd1A N1A N4A C13A 16.1(3) . . . . ?
N4A N1A C1A C2A 18.6(4) . . . . ?
Pd1A N1A C1A C2A -163.4(2) . . . . ?
N4A N1A C1A C6A -161.6(2) . . . . ?
Pd1A N1A C1A C6A 16.4(3) . . . . ?
C6A C1A C2A C3A -0.3(5) . . . . ?
N1A C1A C2A C3A 179.5(3) . . . . ?
C1A C2A C3A C4A 0.0(6) . . . . ?
C2A C3A C4A C5A 0.5(6) . . . . ?
C3A C4A C5A C6A -0.8(5) . . . . ?
C4A C5A C6A C1A 0.6(4) . . . . ?
C2A C1A C6A C5A 0.0(4) . . . . ?
N1A C1A C6A C5A -179.8(2) . . . . ?
N3A N2A C7A C8A -169.2(2) . . . . ?
Pd1A N2A C7A C8A 30.9(3) . . . . ?
N3A N2A C7A C12A 12.4(3) . . . . ?
Pd1A N2A C7A C12A -147.5(2) . . . . ?
C12A C7A C8A C9A 3.2(4) . . . . ?
N2A C7A C8A C9A -175.2(2) . . . . ?
C7A C8A C9A C10A -1.3(4) . . . . ?
C8A C9A C10A C11A -1.1(4) . . . . ?
C9A C10A C11A C12A 1.8(4) . . . . ?
C10A C11A C12A C7A 0.0(4) . . . . ?
C8A C7A C12A C11A -2.5(4) . . . . ?
N2A C7A C12A C11A 175.8(2) . . . . ?
N2A N3A C13A N4A -20.6(4) . . . . ?
N2A N3A C13A C14A 169.2(2) . . . . ?
N1A N4A C13A N3A 28.1(4) . . . . ?
N1A N4A C13A C14A -161.4(2) . . . . ?
N3A C13A C14A C19A 0.3(4) . . . . ?
N4A C13A C14A C19A -170.9(2) . . . . ?
N3A C13A C14A C15A -176.6(2) . . . . ?
N4A C13A C14A C15A 12.3(4) . . . . ?
C19A C14A C15A C16A 1.2(4) . . . . ?
C13A C14A C15A C16A 178.1(3) . . . . ?
C14A C15A C16A C17A -0.8(5) . . . . ?
C15A C16A C17A C18A 0.4(4) . . . . ?
C15A C16A C17A C20A -177.9(3) . . . . ?
C16A C17A C18A C19A -0.4(4) . . . . ?
C20A C17A C18A C19A 177.9(3) . . . . ?
C17A C18A C19A C14A 0.8(4) . . . . ?
C15A C14A C19A C18A -1.2(4) . . . . ?
C13A C14A C19A C18A -178.0(3) . . . . ?
C7B N2B N3B C13B 175.3(2) . . . . ?
Pd1B N2B N3B C13B 9.6(3) . . . . ?
C1B N1B N4B C13B 178.8(2) . . . . ?
Pd1B N1B N4B C13B -12.7(3) . . . . ?
N4B N1B C1B C6B -134.0(2) . . . . ?
Pd1B N1B C1B C6B 56.4(3) . . . . ?
N4B N1B C1B C2B 48.2(3) . . . . ?
Pd1B N1B C1B C2B -121.5(2) . . . . ?
C6B C1B C2B C3B 1.2(4) . . . . ?
N1B C1B C2B C3B 179.0(2) . . . . ?
C1B C2B C3B C4B 0.5(4) . . . . ?
C2B C3B C4B C5B -1.5(4) . . . . ?
C3B C4B C5B C6B 0.7(4) . . . . ?
C4B C5B C6B C1B 1.0(4) . . . . ?
C2B C1B C6B C5B -2.0(4) . . . . ?
N1B C1B C6B C5B -179.8(2) . . . . ?
N3B N2B C7B C12B 149.6(2) . . . . ?
Pd1B N2B C7B C12B -43.7(3) . . . . ?
N3B N2B C7B C8B -33.4(3) . . . . ?
Pd1B N2B C7B C8B 133.3(2) . . . . ?
C12B C7B C8B C9B 3.0(4) . . . . ?
N2B C7B C8B C9B -173.9(2) . . . . ?
C7B C8B C9B C10B -0.2(4) . . . . ?
C8B C9B C10B C11B -2.2(4) . . . . ?
C9B C10B C11B C12B 1.8(4) . . . . ?
C10B C11B C12B C7B 1.0(4) . . . . ?
C8B C7B C12B C11B -3.5(4) . . . . ?
N2B C7B C12B C11B 173.5(2) . . . . ?
N2B N3B C13B N4B 7.6(4) . . . . ?
N2B N3B C13B C14B -174.0(2) . . . . ?
N1B N4B C13B N3B -6.1(4) . . . . ?
N1B N4B C13B C14B 175.5(2) . . . . ?
N3B C13B C14B C19B 165.1(2) . . . . ?
N4B C13B C14B C19B -16.3(3) . . . . ?
N3B C13B C14B C15B -12.0(3) . . . . ?
N4B C13B C14B C15B 166.6(2) . . . . ?
C19B C14B C15B C16B -0.8(4) . . . . ?
C13B C14B C15B C16B 176.3(2) . . . . ?
C14B C15B C16B C17B -0.6(4) . . . . ?
C15B C16B C17B C18B 1.7(4) . . . . ?
C15B C16B C17B C20B -175.9(3) . . . . ?
C16B C17B C18B C19B -1.4(4) . . . . ?
C20B C17B C18B C19B 176.3(3) . . . . ?
C17B C18B C19B C14B 0.0(4) . . . . ?
C15B C14B C19B C18B 1.2(4) . . . . ?
C13B C14B C19B C18B -176.0(2) . . . . ?

_refine_diff_density_max         2.769
_refine_diff_density_min         -2.445
_refine_diff_density_rms         0.161

