# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_20180315_ZY1_ping_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1844323'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 Cl3 N2 Pd'
_chemical_formula_weight         608.30

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.3174(5)
_cell_length_b                   12.4692(6)
_cell_length_c                   20.4932(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.8900(10)
_cell_angle_gamma                90
_cell_volume                     2617.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(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            18137
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4595
_reflns_number_gt                4251
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0260P)²+3.9721P] 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         4595
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.6075(3) 0.25844(19) 0.58422(11) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.5151(3) 0.2028(2) 0.54326(12) 0.0237(6) Uani 1 1 d . . . . .
H2 H 0.426261 0.204473 0.551222 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5507(3) 0.1439(2) 0.49026(13) 0.0290(6) Uani 1 1 d . . . . .
H3 H 0.485790 0.105770 0.462717 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6792(3) 0.1405(2) 0.47730(13) 0.0311(6) Uani 1 1 d . . . . .
H4 H 0.702213 0.100203 0.441069 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7744(3) 0.1961(2) 0.51742(13) 0.0272(6) Uani 1 1 d . . . . .
H5 H 0.862760 0.193649 0.508776 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7404(3) 0.2555(2) 0.57021(12) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.8332(2) 0.31807(19) 0.61485(11) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.9664(2) 0.3328(2) 0.61450(12) 0.0216(5) Uani 1 1 d . . . . .
H8 H 1.010223 0.298669 0.581962 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0352(2) 0.3970(2) 0.66139(12) 0.0219(5) Uani 1 1 d . . . . .
H9 H 1.126468 0.406642 0.660946 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9721(2) 0.44810(19) 0.70967(12) 0.0178(5) Uani 1 1 d . . . . .
C11 C 1.0429(2) 0.5149(2) 0.76367(12) 0.0231(5) Uani 1 1 d . . . . .
H11A H 1.052227 0.589146 0.747750 0.028 Uiso 1 1 calc R U . . .
H11B H 1.131440 0.485265 0.776026 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9689(3) 0.5163(2) 0.82385(13) 0.0238(6) Uani 1 1 d . . . . .
H12A H 1.012542 0.566407 0.856959 0.029 Uiso 1 1 calc R U . . .
H12B H 0.971270 0.443821 0.843649 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8263(2) 0.5509(2) 0.80601(13) 0.0228(5) Uani 1 1 d . . . . .
H13A H 0.780946 0.549801 0.845934 0.027 Uiso 1 1 calc R U . . .
H13B H 0.823499 0.625208 0.788860 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7571(2) 0.47712(18) 0.75496(11) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.8390(2) 0.43108(18) 0.70740(11) 0.0153(5) Uani 1 1 d . . . . .
C16 C 0.5481(2) 0.49375(18) 0.79099(11) 0.0161(5) Uani 1 1 d . . . . .
C17 C 0.5473(2) 0.4497(2) 0.85388(12) 0.0188(5) Uani 1 1 d . . . . .
C18 C 0.4579(3) 0.4924(2) 0.89303(12) 0.0232(6) Uani 1 1 d . . . . .
H18 H 0.455361 0.464845 0.936082 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3734(3) 0.5736(2) 0.87054(13) 0.0244(6) Uani 1 1 d . . . . .
H19 H 0.315076 0.602618 0.898466 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3732(2) 0.6129(2) 0.80761(12) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.313257 0.667771 0.792345 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4597(2) 0.57348(19) 0.76597(12) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.6315(3) 0.3540(2) 0.87689(12) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.712401 0.357327 0.854536 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5597(4) 0.2508(2) 0.85497(17) 0.0471(9) Uani 1 1 d . . . . .
H23A H 0.480372 0.244763 0.876684 0.071 Uiso 1 1 calc R U . . .
H23B H 0.616486 0.189111 0.866927 0.071 Uiso 1 1 calc R U . . .
H23C H 0.536008 0.252146 0.807210 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6733(3) 0.3525(2) 0.95065(14) 0.0351(7) Uani 1 1 d . . . . .
H24A H 0.714780 0.420934 0.964217 0.053 Uiso 1 1 calc R U . . .
H24B H 0.735431 0.293887 0.961460 0.053 Uiso 1 1 calc R U . . .
H24C H 0.596497 0.341710 0.973788 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4588(3) 0.6155(2) 0.69639(12) 0.0212(5) Uani 1 1 d . . . . .
H25 H 0.480869 0.554022 0.668379 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5636(3) 0.7014(2) 0.69291(15) 0.0355(7) Uani 1 1 d . . . . .
H26A H 0.548271 0.760847 0.722336 0.053 Uiso 1 1 calc R U . . .
H26B H 0.559809 0.728137 0.647741 0.053 Uiso 1 1 calc R U . . .
H26C H 0.649931 0.670380 0.706421 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3258(3) 0.6582(3) 0.66722(15) 0.0420(8) Uani 1 1 d . . . . .
H27A H 0.259486 0.602601 0.669775 0.063 Uiso 1 1 calc R U . . .
H27B H 0.328988 0.677937 0.621149 0.063 Uiso 1 1 calc R U . . .
H27C H 0.303632 0.721451 0.691982 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6777(3) 0.5093(3) 0.48224(16) 0.0432(8) Uani 1 1 d . . . . .
H28A H 0.639094 0.436513 0.480783 0.052 Uiso 1 1 calc R U . . .
H28B H 0.636479 0.549516 0.443548 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36798(6) 0.31444(5) 0.66617(3) 0.02644(15) Uani 1 1 d . . . . .
Cl2 Cl 0.64387(9) 0.57440(7) 0.55425(4) 0.0463(2) Uani 1 1 d . . . . .
Cl3 Cl 0.84571(9) 0.49922(10) 0.47806(5) 0.0682(3) Uani 1 1 d . . . . .
N1 N 0.7737(2) 0.36794(15) 0.66145(9) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.63544(19) 0.45164(15) 0.74764(9) 0.0155(4) Uani 1 1 d . . . . .
Pd1 Pd 0.58637(2) 0.34567(2) 0.66342(2) 0.01357(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(4) . ?
C1 C6 1.434(4) . ?
C1 Pd1 1.988(2) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(4) . ?
C7 N1 1.348(3) . ?
C7 C8 1.387(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.385(3) . ?
C10 C11 1.503(3) . ?
C11 C12 1.526(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.286(3) . ?
C14 C15 1.480(3) . ?
C15 N1 1.344(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.404(3) . ?
C16 N2 1.438(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.517(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(3) . ?
C22 C24 1.522(4) . ?
C22 C23 1.526(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.525(4) . ?
C25 C26 1.531(4) . ?
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 Cl3 1.751(3) . ?
C28 Cl2 1.755(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl1 Pd1 2.2939(6) . ?
N1 Pd1 1.958(2) . ?
N2 Pd1 2.1844(19) . ?

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
C2 C1 C6 118.2(2) . . ?
C2 C1 Pd1 129.5(2) . . ?
C6 C1 Pd1 112.26(18) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C7 124.2(2) . . ?
C1 C6 C7 115.4(2) . . ?
N1 C7 C8 118.6(2) . . ?
N1 C7 C6 111.6(2) . . ?
C8 C7 C6 129.8(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C15 C10 C9 116.7(2) . . ?
C15 C10 C11 120.1(2) . . ?
C9 C10 C11 123.1(2) . . ?
C10 C11 C12 110.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.7(2) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.8(2) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N2 C14 C15 117.0(2) . . ?
N2 C14 C13 127.3(2) . . ?
C15 C14 C13 115.7(2) . . ?
N1 C15 C10 121.6(2) . . ?
N1 C15 C14 114.3(2) . . ?
C10 C15 C14 124.1(2) . . ?
C17 C16 C21 122.5(2) . . ?
C17 C16 N2 119.9(2) . . ?
C21 C16 N2 117.4(2) . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C22 120.9(2) . . ?
C16 C17 C22 121.8(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.5(2) . . ?
C20 C21 C25 121.4(2) . . ?
C16 C21 C25 121.2(2) . . ?
C17 C22 C24 113.7(2) . . ?
C17 C22 C23 109.4(2) . . ?
C24 C22 C23 110.6(2) . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 113.1(2) . . ?
C21 C25 C26 111.1(2) . . ?
C27 C25 C26 110.2(2) . . ?
C21 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
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 . . ?
Cl3 C28 Cl2 111.84(18) . . ?
Cl3 C28 H28A 109.2 . . ?
Cl2 C28 H28A 109.2 . . ?
Cl3 C28 H28B 109.2 . . ?
Cl2 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C15 N1 C7 122.3(2) . . ?
C15 N1 Pd1 118.77(16) . . ?
C7 N1 Pd1 118.95(17) . . ?
C14 N2 C16 120.9(2) . . ?
C14 N2 Pd1 111.84(15) . . ?
C16 N2 Pd1 127.29(15) . . ?
N1 Pd1 C1 81.68(9) . . ?
N1 Pd1 N2 78.15(8) . . ?
C1 Pd1 N2 159.81(9) . . ?
N1 Pd1 Cl1 178.36(6) . . ?
C1 Pd1 Cl1 97.57(8) . . ?
N2 Pd1 Cl1 102.62(5) . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_20180428ZLG_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1844329'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 Cl N2 O Pd'
_chemical_formula_weight         553.40

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

_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                   10.0241(6)
_cell_length_b                   11.2921(7)
_cell_length_c                   11.7270(7)
_cell_angle_alpha                92.400(2)
_cell_angle_beta                 105.3580(10)
_cell_angle_gamma                106.8020(10)
_cell_volume                     1215.24(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8708
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.58
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            8417
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.425
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4224
_reflns_number_gt                4021
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0282P)²+0.8662P] 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         4224
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C28 C -0.1065(2) 0.0697(2) -0.1171(2) 0.0230(5) Uani 1 1 d . . . . .
H28A H -0.136285 0.077947 -0.046587 0.034 Uiso 1 1 calc R U . . .
H28B H -0.146164 -0.015606 -0.153393 0.034 Uiso 1 1 calc R U . . .
H28C H -0.141467 0.121999 -0.172251 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1251(2) 0.22317(19) -0.02566(18) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.0630(2) 0.31252(19) 0.00044(18) 0.0176(4) Uani 1 1 d . . . . .
H3 H -0.037561 0.295134 -0.023863 0.021 Uiso 1 1 calc R U . . .
C2 C 0.1526(2) 0.42851(19) 0.06337(18) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.109949 0.487430 0.080642 0.021 Uiso 1 1 calc R U . . .
C1 C 0.3036(2) 0.45850(18) 0.10096(17) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.3639(2) 0.36619(18) 0.07174(17) 0.0147(4) Uani 1 1 d . . . . .
C5 C 0.2762(2) 0.25020(18) 0.00975(18) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.317959 0.190866 -0.008029 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5240(2) 0.40025(18) 0.11578(17) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.6166(2) 0.33327(18) 0.10090(17) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.579083 0.256125 0.053875 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7647(2) 0.38213(19) 0.15646(18) 0.0178(4) Uani 1 1 d . . . . .
H9 H 0.826141 0.337051 0.146896 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8234(2) 0.49920(19) 0.22728(18) 0.0158(4) Uani 1 1 d . . . . .
C11 C 0.9823(2) 0.5559(2) 0.29313(19) 0.0207(4) Uani 1 1 d . . . . .
H11A H 1.032672 0.601843 0.240757 0.025 Uiso 1 1 calc R U . . .
H11B H 1.024215 0.490088 0.316662 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0038(2) 0.6437(2) 0.4040(2) 0.0213(4) Uani 1 1 d . . . . .
H12A H 1.107065 0.684105 0.440967 0.026 Uiso 1 1 calc R U . . .
H12B H 0.964743 0.595596 0.460948 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9283(2) 0.74350(19) 0.37328(19) 0.0177(4) Uani 1 1 d . . . . .
H13A H 0.939821 0.794514 0.446018 0.021 Uiso 1 1 calc R U . . .
H13B H 0.974216 0.797262 0.322973 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7682(2) 0.68520(18) 0.30959(17) 0.0135(4) Uani 1 1 d . . . . .
C15 C 0.7270(2) 0.56320(18) 0.23562(17) 0.0137(4) Uani 1 1 d . . . . .
C16 C 0.6852(2) 0.83746(18) 0.39457(17) 0.0134(4) Uani 1 1 d . . . . .
C17 C 0.7306(2) 0.95722(18) 0.36285(18) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.7334(2) 1.05687(19) 0.43943(18) 0.0186(4) Uani 1 1 d . . . . .
H18 H 0.761837 1.137364 0.419552 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6953(2) 1.0391(2) 0.54372(19) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.699177 1.106838 0.593768 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6512(2) 0.9191(2) 0.57311(18) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.627126 0.907298 0.644049 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6421(2) 0.81599(19) 0.49873(18) 0.0161(4) Uani 1 1 d . . . . .
C25 C 0.5889(2) 0.68489(19) 0.53053(18) 0.0192(4) Uani 1 1 d . . . . .
H25 H 0.557595 0.626960 0.457016 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7138(3) 0.6530(2) 0.6177(2) 0.0307(5) Uani 1 1 d . . . . .
H27A H 0.793611 0.664643 0.584298 0.046 Uiso 1 1 calc R U . . .
H27B H 0.680574 0.567749 0.631688 0.046 Uiso 1 1 calc R U . . .
H27C H 0.745169 0.706754 0.691764 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4575(3) 0.6654(2) 0.5792(2) 0.0305(5) Uani 1 1 d . . . . .
H26A H 0.486318 0.717038 0.654178 0.046 Uiso 1 1 calc R U . . .
H26B H 0.421917 0.579429 0.590405 0.046 Uiso 1 1 calc R U . . .
H26C H 0.382021 0.687430 0.523568 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7668(2) 0.98170(19) 0.24644(18) 0.0190(4) Uani 1 1 d . . . . .
H22 H 0.779808 0.905963 0.213568 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6390(3) 1.0070(2) 0.1568(2) 0.0286(5) Uani 1 1 d . . . . .
H23A H 0.552989 0.936598 0.143603 0.043 Uiso 1 1 calc R U . . .
H23B H 0.661354 1.020337 0.082712 0.043 Uiso 1 1 calc R U . . .
H23C H 0.622542 1.079844 0.187807 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9092(3) 1.0889(2) 0.2652(2) 0.0279(5) Uani 1 1 d . . . . .
H24A H 0.898588 1.164709 0.296099 0.042 Uiso 1 1 calc R U . . .
H24B H 0.930557 1.099082 0.190449 0.042 Uiso 1 1 calc R U . . .
H24C H 0.987212 1.069939 0.320793 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30617(6) 0.72555(5) 0.21898(5) 0.02649(13) Uani 1 1 d . . . . .
N1 N 0.58285(18) 0.51340(15) 0.18173(14) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.66390(18) 0.72811(15) 0.31428(14) 0.0134(3) Uani 1 1 d . . . . .
O1 O 0.04837(16) 0.10640(13) -0.08599(14) 0.0220(3) Uani 1 1 d . . . . .
Pd1 Pd 0.45381(2) 0.60858(2) 0.20157(2) 0.01215(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
C28 O1 1.425(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C4 O1 1.370(2) . ?
C4 C3 1.392(3) . ?
C4 C5 1.395(3) . ?
C3 C2 1.398(3) . ?
C3 H3 0.9300 . ?
C2 C1 1.392(3) . ?
C2 H2 0.9300 . ?
C1 C6 1.419(3) . ?
C1 Pd1 1.987(2) . ?
C6 C5 1.390(3) . ?
C6 C7 1.476(3) . ?
C5 H5 0.9300 . ?
C7 N1 1.349(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.384(3) . ?
C10 C11 1.503(3) . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.534(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.285(3) . ?
C14 C15 1.484(3) . ?
C15 N1 1.349(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.407(3) . ?
C16 N2 1.449(2) . ?
C17 C18 1.399(3) . ?
C17 C22 1.519(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C25 1.520(3) . ?
C25 C26 1.533(3) . ?
C25 C27 1.534(3) . ?
C25 H25 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 C23 1.534(3) . ?
C22 C24 1.537(3) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl1 Pd1 2.2901(5) . ?
N1 Pd1 1.9557(16) . ?
N2 Pd1 2.1764(16) . ?

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
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C4 C3 124.79(19) . . ?
O1 C4 C5 115.25(18) . . ?
C3 C4 C5 119.96(19) . . ?
C4 C3 C2 119.68(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C1 C2 C3 122.00(19) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C1 C6 117.08(18) . . ?
C2 C1 Pd1 130.27(15) . . ?
C6 C1 Pd1 112.49(14) . . ?
C5 C6 C1 121.55(18) . . ?
C5 C6 C7 122.94(18) . . ?
C1 C6 C7 115.46(17) . . ?
C6 C5 C4 119.72(19) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C7 C8 118.49(18) . . ?
N1 C7 C6 111.49(17) . . ?
C8 C7 C6 130.01(18) . . ?
C9 C8 C7 119.68(18) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.89(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C15 C10 C9 116.86(18) . . ?
C15 C10 C11 119.51(18) . . ?
C9 C10 C11 123.63(18) . . ?
C10 C11 C12 111.04(17) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.72(18) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.34(16) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N2 C14 C15 116.66(17) . . ?
N2 C14 C13 127.33(18) . . ?
C15 C14 C13 115.99(17) . . ?
N1 C15 C10 121.31(18) . . ?
N1 C15 C14 114.14(17) . . ?
C10 C15 C14 124.39(18) . . ?
C17 C16 C21 121.97(18) . . ?
C17 C16 N2 121.06(17) . . ?
C21 C16 N2 116.58(17) . . ?
C16 C17 C18 117.53(18) . . ?
C16 C17 C22 122.83(18) . . ?
C18 C17 C22 119.52(18) . . ?
C19 C18 C17 121.83(19) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.34(19) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 121.41(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 117.86(18) . . ?
C20 C21 C25 120.65(18) . . ?
C16 C21 C25 121.48(18) . . ?
C21 C25 C26 112.54(18) . . ?
C21 C25 C27 110.50(18) . . ?
C26 C25 C27 111.36(19) . . ?
C21 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
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 . . ?
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 . . ?
C17 C22 C23 109.76(17) . . ?
C17 C22 C24 111.95(17) . . ?
C23 C22 C24 111.41(18) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 N1 C15 122.71(17) . . ?
C7 N1 Pd1 118.70(13) . . ?
C15 N1 Pd1 118.59(13) . . ?
C14 N2 C16 122.69(16) . . ?
C14 N2 Pd1 112.19(13) . . ?
C16 N2 Pd1 124.88(12) . . ?
C4 O1 C28 118.02(16) . . ?
N1 Pd1 C1 81.79(7) . . ?
N1 Pd1 N2 78.27(6) . . ?
C1 Pd1 N2 159.62(7) . . ?
N1 Pd1 Cl1 177.48(5) . . ?
C1 Pd1 Cl1 98.87(6) . . ?
N2 Pd1 Cl1 101.23(4) . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1844332'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl F3 N2 Pd'
_chemical_formula_weight         591.37

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'
F F 0.0171 0.0103 '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           61
_space_group_name_H-M_alt        'P b c a'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6245(7)
_cell_length_b                   13.7023(6)
_cell_length_c                   22.6048(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5768.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(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            30851
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5073
_reflns_number_gt                3834
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (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)+(0.1076P)²+4.2082P] 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         5073
_refine_ls_number_parameters     356
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_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
C27 C 0.3981(3) 0.9237(4) 0.7019(3) 0.0396(14) Uani 1 1 d . . . . .
H27A H 0.353593 0.955852 0.714262 0.059 Uiso 1 1 calc R U . . .
H27B H 0.410119 0.943715 0.661452 0.059 Uiso 1 1 calc R U . . .
H27C H 0.437155 0.942548 0.728649 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3881(3) 0.8132(3) 0.7039(2) 0.0229(10) Uani 1 1 d . . . . .
H25 H 0.433109 0.782457 0.688587 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3259(3) 0.7818(4) 0.6630(2) 0.0304(12) Uani 1 1 d . . . . .
H26A H 0.320744 0.710613 0.664307 0.046 Uiso 1 1 calc R U . . .
H26B H 0.336308 0.802323 0.622388 0.046 Uiso 1 1 calc R U . . .
H26C H 0.281224 0.812389 0.676379 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3754(2) 0.7744(4) 0.7659(2) 0.0215(10) Uani 1 1 d . . . . .
C18 C 0.3300(3) 0.8218(4) 0.8056(2) 0.0268(11) Uani 1 1 d . . . . .
H18 H 0.308084 0.881495 0.794126 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3160(3) 0.7848(4) 0.8607(2) 0.0286(12) Uani 1 1 d . . . . .
H19 H 0.286874 0.820771 0.887518 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3435(3) 0.6965(4) 0.8775(2) 0.0294(12) Uani 1 1 d . . . . .
H20 H 0.331724 0.670408 0.915225 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3890(3) 0.6444(4) 0.8398(2) 0.0241(11) Uani 1 1 d . . . . .
C16 C 0.4053(2) 0.6859(3) 0.7849(2) 0.0200(10) Uani 1 1 d . . . . .
C22 C 0.4195(3) 0.5443(4) 0.8571(2) 0.0311(13) Uani 1 1 d . . . . .
H22 H 0.447987 0.519214 0.822858 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4695(3) 0.5533(5) 0.9094(3) 0.0465(15) Uani 1 1 d . . . . .
H23A H 0.509413 0.596777 0.899170 0.070 Uiso 1 1 calc R U . . .
H23B H 0.488357 0.488709 0.919661 0.070 Uiso 1 1 calc R U . . .
H23C H 0.443253 0.580210 0.943213 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3582(3) 0.4703(4) 0.8696(3) 0.0434(15) Uani 1 1 d . . . . .
H24A H 0.378891 0.406119 0.878317 0.065 Uiso 1 1 calc R U . . .
H24B H 0.327031 0.465432 0.834801 0.065 Uiso 1 1 calc R U . . .
H24C H 0.329957 0.492575 0.903616 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5180(2) 0.6600(3) 0.7420(2) 0.0206(10) Uani 1 1 d . . . . .
C13 C 0.5550(3) 0.7365(4) 0.7794(2) 0.0279(12) Uani 1 1 d . . . . .
H13A H 0.530903 0.741257 0.818343 0.033 Uiso 1 1 calc R U . . .
H13B H 0.551477 0.800822 0.759699 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6346(2) 0.7096(4) 0.7884(2) 0.0312(12) Uani 1 1 d . . . . .
H12A H 0.658505 0.761291 0.811819 0.037 Uiso 1 1 calc R U . . .
H12B H 0.637941 0.647798 0.810855 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6726(3) 0.6982(4) 0.7303(2) 0.0324(12) Uani 1 1 d . . . . .
H11A H 0.721748 0.673428 0.737649 0.039 Uiso 1 1 calc R U . . .
H11B H 0.676968 0.763062 0.711298 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6348(3) 0.6302(4) 0.6889(2) 0.0271(12) Uani 1 1 d . . . . .
C9 C 0.6677(3) 0.5825(4) 0.6411(2) 0.0307(12) Uani 1 1 d . . . . .
H9 H 0.717144 0.593951 0.633258 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6305(3) 0.5203(4) 0.6058(2) 0.0301(12) Uani 1 1 d . . . . .
H8 H 0.653866 0.489168 0.573593 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5572(3) 0.5017(4) 0.6169(2) 0.0242(11) Uani 1 1 d . . . . .
C15 C 0.5636(2) 0.6112(4) 0.6972(2) 0.0200(10) Uani 1 1 d . . . . .
C6 C 0.5063(3) 0.4351(4) 0.5873(2) 0.0262(11) Uani 1 1 d . . . . .
C1 C 0.4355(3) 0.4346(4) 0.6106(2) 0.0242(11) Uani 1 1 d . . . . .
C2 C 0.3846(3) 0.3776(4) 0.5826(2) 0.0326(12) Uani 1 1 d . . . . .
H2 H 0.336267 0.377997 0.596095 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4039(4) 0.3190(4) 0.5342(2) 0.0416(15) Uani 1 1 d . . . . .
H3 H 0.368775 0.278910 0.515871 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4725(3) 0.3190(4) 0.5132(2) 0.0400(14) Uani 1 1 d . . . . .
C5 C 0.5255(3) 0.3790(4) 0.5390(2) 0.0352(13) Uani 1 1 d . . . . .
H5 H 0.573007 0.380865 0.523610 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4955(5) 0.2556(6) 0.4624(3) 0.065(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30714(7) 0.49195(10) 0.70246(6) 0.0318(3) Uani 1 1 d . . . . .
F1 F 0.4454(10) 0.2638(10) 0.4156(5) 0.047(3) Uani 0.5 1 d . U P A 1
F2 F 0.5481(5) 0.3085(6) 0.4241(3) 0.051(2) Uani 0.5 1 d . U P A 1
F3 F 0.5227(10) 0.1794(8) 0.4706(5) 0.058(4) Uani 0.4 1 d . U P A 1
F4 F 0.4565(6) 0.1587(6) 0.4743(4) 0.062(2) Uani 0.5 1 d . U P A 3
F1' F 0.447(2) 0.230(2) 0.4281(15) 0.110(12) Uani 0.3 1 d . U P A 2
F2' F 0.4901(18) 0.2865(15) 0.4172(10) 0.082(7) Uani 0.3 1 d . U P A 2
F3' F 0.5580(6) 0.2169(9) 0.4681(5) 0.069(4) Uani 0.5 1 d . U P A 2
N2 N 0.4519(2) 0.6342(3) 0.74502(16) 0.0195(8) Uani 1 1 d . . . . .
N1 N 0.5265(2) 0.5488(3) 0.66271(17) 0.0213(9) Uani 1 1 d . . . . .
Pd1 Pd 0.42519(2) 0.52417(3) 0.67979(2) 0.01943(16) 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
C27 C25 1.527(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C17 1.518(7) . ?
C25 C26 1.543(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 C18 1.394(7) . ?
C17 C16 1.402(7) . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20 0.9500 . ?
C21 C16 1.397(7) . ?
C21 C22 1.535(7) . ?
C16 N2 1.439(6) . ?
C22 C23 1.510(8) . ?
C22 C24 1.553(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 N2 1.282(6) . ?
C14 C15 1.482(6) . ?
C14 C13 1.513(7) . ?
C13 C12 1.541(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 C11 1.499(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.498(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C15 1.363(7) . ?
C10 C9 1.404(7) . ?
C9 C8 1.357(7) . ?
C9 H9 0.9500 . ?
C8 C7 1.412(7) . ?
C8 H8 0.9500 . ?
C7 N1 1.347(6) . ?
C7 C6 1.477(7) . ?
C15 N1 1.348(6) . ?
C6 C5 1.382(7) . ?
C6 C1 1.420(7) . ?
C1 C2 1.383(7) . ?
C1 Pd1 1.996(5) . ?
C2 C3 1.403(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(8) . ?
C4 C28 1.502(9) . ?
C5 H5 0.9500 . ?
C28 F2' 1.11(2) . ?
C28 F3 1.176(13) . ?
C28 F1' 1.24(4) . ?
C28 F3' 1.286(12) . ?
C28 F1 1.415(17) . ?
C28 F2 1.494(13) . ?
C28 F4 1.537(14) . ?
Cl1 Pd1 2.3003(13) . ?
N2 Pd1 2.167(4) . ?
N1 Pd1 1.955(4) . ?

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
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 . . ?
C17 C25 C27 113.2(4) . . ?
C17 C25 C26 109.8(4) . . ?
C27 C25 C26 110.5(5) . . ?
C17 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
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 . . ?
C18 C17 C16 116.6(4) . . ?
C18 C17 C25 121.8(4) . . ?
C16 C17 C25 121.6(4) . . ?
C19 C18 C17 121.9(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.7(5) . . ?
C20 C21 C22 121.6(5) . . ?
C16 C21 C22 120.6(4) . . ?
C21 C16 C17 122.5(4) . . ?
C21 C16 N2 119.1(4) . . ?
C17 C16 N2 118.3(4) . . ?
C23 C22 C21 110.8(5) . . ?
C23 C22 C24 111.4(5) . . ?
C21 C22 C24 111.0(4) . . ?
C23 C22 H22 107.8 . . ?
C21 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C14 C15 117.5(4) . . ?
N2 C14 C13 126.8(4) . . ?
C15 C14 C13 115.7(4) . . ?
C14 C13 C12 110.3(4) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C11 C12 C13 111.4(4) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C11 C10 113.0(4) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C15 C10 C9 116.3(5) . . ?
C15 C10 C11 119.3(5) . . ?
C9 C10 C11 124.4(5) . . ?
C8 C9 C10 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N1 C7 C8 117.4(5) . . ?
N1 C7 C6 111.9(4) . . ?
C8 C7 C6 130.7(5) . . ?
N1 C15 C10 122.7(5) . . ?
N1 C15 C14 112.8(4) . . ?
C10 C15 C14 124.5(4) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 122.4(5) . . ?
C1 C6 C7 115.5(4) . . ?
C2 C1 C6 117.9(5) . . ?
C2 C1 Pd1 129.8(4) . . ?
C6 C1 Pd1 112.2(3) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 C28 122.3(6) . . ?
C5 C4 C28 116.9(6) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
F2' C28 F1' 57.8(19) . . ?
F2' C28 F3' 109.4(19) . . ?
F1' C28 F3' 127.5(17) . . ?
F3 C28 F1 118.2(11) . . ?
F2' C28 C4 117.2(12) . . ?
F3 C28 C4 121.1(8) . . ?
F1' C28 C4 115.5(17) . . ?
F3' C28 C4 114.8(7) . . ?
F1 C28 C4 109.7(8) . . ?
F3 C28 F2 103.8(11) . . ?
F1 C28 F2 87.8(10) . . ?
C4 C28 F2 110.4(7) . . ?
C4 C28 F4 103.3(7) . . ?
C14 N2 C16 118.5(4) . . ?
C14 N2 Pd1 112.1(3) . . ?
C16 N2 Pd1 129.1(3) . . ?
C15 N1 C7 122.0(4) . . ?
C15 N1 Pd1 119.4(3) . . ?
C7 N1 Pd1 118.6(3) . . ?
N1 Pd1 C1 81.88(18) . . ?
N1 Pd1 N2 78.03(15) . . ?
C1 Pd1 N2 159.78(18) . . ?
N1 Pd1 Cl1 178.10(12) . . ?
C1 Pd1 Cl1 98.52(15) . . ?
N2 Pd1 Cl1 101.63(11) . . ?

_refine_diff_density_max         1.149
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.154




####################################################################### 
# 
# 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_20180510ZLG_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1844324'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 Cl N2 Pd'
_chemical_formula_weight         785.66

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9753(7)
_cell_length_b                   19.6328(8)
_cell_length_c                   20.1865(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7520.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9192
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(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            52467
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6624
_reflns_number_gt                5364
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0287P)²+5.6410P] 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         6624
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.85379(12) 0.57572(13) 0.45969(13) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.87821(13) 0.52435(13) 0.41812(15) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.872483 0.528398 0.371528 0.042 Uiso 1 1 calc R U . . .
C3 C 0.91089(15) 0.46723(15) 0.44450(17) 0.0458(8) Uani 1 1 d . . . . .
H3 H 0.926857 0.432260 0.415643 0.055 Uiso 1 1 calc R U . . .
C4 C 0.92060(15) 0.46035(15) 0.51183(18) 0.0478(8) Uani 1 1 d . . . . .
H4 H 0.943886 0.421284 0.528908 0.057 Uiso 1 1 calc R U . . .
C5 C 0.89650(14) 0.51019(14) 0.55452(16) 0.0398(7) Uani 1 1 d . . . . .
H5 H 0.902806 0.505400 0.600976 0.048 Uiso 1 1 calc R U . . .
C6 C 0.86287(12) 0.56756(13) 0.52890(13) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.83318(13) 0.62174(13) 0.56994(12) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.83008(14) 0.62814(15) 0.63868(13) 0.0356(7) Uani 1 1 d . . . . .
H8 H 0.849809 0.593691 0.666033 0.043 Uiso 1 1 calc R U . . .
C9 C 0.79865(14) 0.68396(15) 0.66701(13) 0.0357(7) Uani 1 1 d . . . . .
H9 H 0.797379 0.687898 0.713900 0.043 Uiso 1 1 calc R U . . .
C10 C 0.76832(12) 0.73536(14) 0.62791(11) 0.0276(6) Uani 1 1 d . . . . .
C11 C 0.73220(14) 0.79711(15) 0.65506(12) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.756031 0.811476 0.696384 0.042 Uiso 1 1 calc R U . . .
H11B H 0.682798 0.785527 0.666107 0.042 Uiso 1 1 calc R U . . .
C12 C 0.73297(14) 0.85594(14) 0.60571(12) 0.0334(7) Uani 1 1 d . . . . .
H12A H 0.781973 0.872011 0.599434 0.040 Uiso 1 1 calc R U . . .
H12B H 0.704856 0.894286 0.623485 0.040 Uiso 1 1 calc R U . . .
C13 C 0.70241(12) 0.83349(13) 0.53877(12) 0.0258(6) Uani 1 1 d . . . . .
H13A H 0.652207 0.821073 0.544495 0.031 Uiso 1 1 calc R U . . .
H13B H 0.704895 0.871916 0.507102 0.031 Uiso 1 1 calc R U . . .
C14 C 0.74168(11) 0.77408(12) 0.51126(11) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.77207(12) 0.72610(13) 0.55980(11) 0.0222(5) Uani 1 1 d . . . . .
C16 C 0.72519(12) 0.80171(12) 0.39803(11) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.76853(11) 0.85498(12) 0.37643(11) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.74468(12) 0.89533(12) 0.32473(11) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.772534 0.932824 0.310608 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68106(12) 0.88235(13) 0.29299(11) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.64138(12) 0.82678(13) 0.31324(11) 0.0240(6) Uani 1 1 d . . . . .
H20 H 0.598744 0.816665 0.290620 0.029 Uiso 1 1 calc R U . . .
C21 C 0.66211(11) 0.78550(12) 0.36561(11) 0.0209(5) Uani 1 1 d . . . . .
C22 C 0.65902(13) 0.92658(14) 0.23519(12) 0.0326(6) Uani 1 1 d . . . . .
H22A H 0.621006 0.904048 0.210702 0.049 Uiso 1 1 calc R U . . .
H22B H 0.699402 0.933662 0.205724 0.049 Uiso 1 1 calc R U . . .
H22C H 0.642378 0.970670 0.251726 0.049 Uiso 1 1 calc R U . . .
C23 C 0.84325(11) 0.86293(12) 0.40456(11) 0.0201(5) Uani 1 1 d . . . . .
H23 H 0.859094 0.816291 0.417781 0.024 Uiso 1 1 calc R U . . .
C24 C 0.84963(12) 0.90740(12) 0.46611(11) 0.0217(5) Uani 1 1 d . . . . .
C25 C 0.90423(13) 0.89398(13) 0.51029(12) 0.0283(6) Uani 1 1 d . . . . .
H25 H 0.932703 0.854701 0.504046 0.034 Uiso 1 1 calc R U . . .
C26 C 0.91767(15) 0.93682(15) 0.56301(13) 0.0367(7) Uani 1 1 d . . . . .
H26 H 0.955462 0.927262 0.592443 0.044 Uiso 1 1 calc R U . . .
C27 C 0.87593(14) 0.99375(15) 0.57288(13) 0.0377(7) Uani 1 1 d . . . . .
H27 H 0.885256 1.023611 0.608858 0.045 Uiso 1 1 calc R U . . .
C28 C 0.82069(14) 1.00696(14) 0.53025(14) 0.0365(7) Uani 1 1 d . . . . .
H28 H 0.791471 1.045532 0.537539 0.044 Uiso 1 1 calc R U . . .
C29 C 0.80753(13) 0.96423(13) 0.47673(13) 0.0281(6) Uani 1 1 d . . . . .
H29 H 0.769695 0.973919 0.447391 0.034 Uiso 1 1 calc R U . . .
C30 C 0.89362(11) 0.88671(13) 0.35025(11) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.91792(13) 0.95321(14) 0.34599(13) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.905402 0.985334 0.379156 0.040 Uiso 1 1 calc R U . . .
C32 C 0.96041(14) 0.97297(16) 0.29349(15) 0.0431(8) Uani 1 1 d . . . . .
H32 H 0.976627 1.018676 0.290961 0.052 Uiso 1 1 calc R U . . .
C33 C 0.97931(14) 0.92742(17) 0.24525(14) 0.0418(8) Uani 1 1 d . . . . .
H33 H 1.007412 0.941712 0.208866 0.050 Uiso 1 1 calc R U . . .
C34 C 0.95721(13) 0.86060(16) 0.24988(13) 0.0370(7) Uani 1 1 d . . . . .
H34 H 0.971393 0.828380 0.217403 0.044 Uiso 1 1 calc R U . . .
C35 C 0.91416(12) 0.84045(14) 0.30210(11) 0.0267(6) Uani 1 1 d . . . . .
H35 H 0.898688 0.794513 0.304793 0.032 Uiso 1 1 calc R U . . .
C36 C 0.62134(12) 0.72127(13) 0.38660(11) 0.0218(5) Uani 1 1 d . . . . .
H36 H 0.657779 0.685299 0.394138 0.026 Uiso 1 1 calc R U . . .
C37 C 0.57320(12) 0.69376(13) 0.33163(12) 0.0249(6) Uani 1 1 d . . . . .
C38 C 0.60475(14) 0.66422(14) 0.27671(13) 0.0357(7) Uani 1 1 d . . . . .
H38 H 0.654589 0.659945 0.274996 0.043 Uiso 1 1 calc R U . . .
C39 C 0.56425(15) 0.64090(16) 0.22436(14) 0.0432(8) Uani 1 1 d . . . . .
H39 H 0.586644 0.621867 0.186563 0.052 Uiso 1 1 calc R U . . .
C40 C 0.49159(15) 0.64501(14) 0.22652(14) 0.0389(7) Uani 1 1 d . . . . .
H40 H 0.463998 0.629221 0.190373 0.047 Uiso 1 1 calc R U . . .
C41 C 0.46015(14) 0.67192(15) 0.28097(14) 0.0385(7) Uani 1 1 d . . . . .
H41 H 0.410195 0.674127 0.283211 0.046 Uiso 1 1 calc R U . . .
C42 C 0.50044(13) 0.69636(14) 0.33368(13) 0.0325(6) Uani 1 1 d . . . . .
H42 H 0.477598 0.715013 0.371421 0.039 Uiso 1 1 calc R U . . .
C43 C 0.58360(12) 0.73026(12) 0.45280(11) 0.0228(5) Uani 1 1 d . . . . .
C44 C 0.53718(12) 0.78360(13) 0.46379(13) 0.0284(6) Uani 1 1 d . . . . .
H44 H 0.528704 0.815753 0.429535 0.034 Uiso 1 1 calc R U . . .
C45 C 0.50286(14) 0.79070(15) 0.52425(14) 0.0375(7) Uani 1 1 d . . . . .
H45 H 0.470445 0.826951 0.530810 0.045 Uiso 1 1 calc R U . . .
C46 C 0.51594(15) 0.74503(16) 0.57466(14) 0.0409(7) Uani 1 1 d . . . . .
H46 H 0.493604 0.750510 0.616436 0.049 Uiso 1 1 calc R U . . .
C47 C 0.56120(15) 0.69176(16) 0.56436(13) 0.0396(7) Uani 1 1 d . . . . .
H47 H 0.569848 0.660082 0.598985 0.048 Uiso 1 1 calc R U . . .
C48 C 0.59462(14) 0.68372(13) 0.50348(12) 0.0290(6) Uani 1 1 d . . . . .
H48 H 0.625222 0.646086 0.496575 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80505(3) 0.65130(4) 0.32362(3) 0.03783(17) Uani 1 1 d . . . . .
N1 N 0.80368(10) 0.67130(10) 0.53322(9) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.75032(9) 0.75808(10) 0.44976(9) 0.0193(4) Uani 1 1 d . . . . .
Pd1 Pd 0.80480(2) 0.66188(2) 0.43677(2) 0.02051(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(4) . ?
C1 C6 1.417(4) . ?
C1 Pd1 1.985(2) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(4) . ?
C7 N1 1.345(3) . ?
C7 C8 1.395(4) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.389(3) . ?
C10 C11 1.497(4) . ?
C11 C12 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.491(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.291(3) . ?
C14 C15 1.477(3) . ?
C15 N1 1.344(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.401(3) . ?
C16 N2 1.432(3) . ?
C17 C18 1.386(3) . ?
C17 C23 1.535(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C22 1.513(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C36 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(3) . ?
C23 C30 1.528(3) . ?
C23 H23 1.0000 . ?
C24 C29 1.389(3) . ?
C24 C25 1.392(3) . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.386(3) . ?
C30 C31 1.387(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C43 1.526(3) . ?
C36 C37 1.535(3) . ?
C36 H36 1.0000 . ?
C37 C42 1.382(3) . ?
C37 C38 1.387(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.358(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 C48 1.387(3) . ?
C44 C45 1.390(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Cl1 Pd1 2.2936(6) . ?
N1 Pd1 1.9558(19) . ?
N2 Pd1 2.1691(19) . ?

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
C2 C1 C6 118.2(2) . . ?
C2 C1 Pd1 129.3(2) . . ?
C6 C1 Pd1 112.53(19) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 123.7(3) . . ?
C1 C6 C7 115.5(2) . . ?
N1 C7 C8 117.7(2) . . ?
N1 C7 C6 112.0(2) . . ?
C8 C7 C6 130.2(2) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C15 C10 C9 116.2(2) . . ?
C15 C10 C11 119.5(2) . . ?
C9 C10 C11 124.3(2) . . ?
C10 C11 C12 111.7(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.3(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N2 C14 C15 115.7(2) . . ?
N2 C14 C13 127.7(2) . . ?
C15 C14 C13 116.5(2) . . ?
N1 C15 C10 121.5(2) . . ?
N1 C15 C14 114.8(2) . . ?
C10 C15 C14 123.6(2) . . ?
C17 C16 C21 121.7(2) . . ?
C17 C16 N2 118.56(19) . . ?
C21 C16 N2 119.3(2) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C23 121.5(2) . . ?
C16 C17 C23 120.2(2) . . ?
C17 C18 C19 121.7(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C22 121.9(2) . . ?
C18 C19 C22 119.3(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 117.7(2) . . ?
C20 C21 C36 123.0(2) . . ?
C16 C21 C36 119.1(2) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C30 111.13(19) . . ?
C24 C23 C17 115.67(19) . . ?
C30 C23 C17 110.09(18) . . ?
C24 C23 H23 106.5 . . ?
C30 C23 H23 106.5 . . ?
C17 C23 H23 106.5 . . ?
C29 C24 C25 118.8(2) . . ?
C29 C24 C23 122.7(2) . . ?
C25 C24 C23 118.2(2) . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.1(2) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C35 C30 C31 118.7(2) . . ?
C35 C30 C23 118.6(2) . . ?
C31 C30 C23 122.7(2) . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.7(3) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C43 C36 C37 113.22(19) . . ?
C43 C36 C21 112.5(2) . . ?
C37 C36 C21 112.85(18) . . ?
C43 C36 H36 105.8 . . ?
C37 C36 H36 105.8 . . ?
C21 C36 H36 105.8 . . ?
C42 C37 C38 118.1(2) . . ?
C42 C37 C36 124.0(2) . . ?
C38 C37 C36 117.9(2) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.8(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C48 118.4(2) . . ?
C44 C43 C36 121.7(2) . . ?
C48 C43 C36 119.9(2) . . ?
C43 C44 C45 120.9(2) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.5(3) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C15 N1 C7 123.0(2) . . ?
C15 N1 Pd1 118.57(15) . . ?
C7 N1 Pd1 118.40(17) . . ?
C14 N2 C16 120.9(2) . . ?
C14 N2 Pd1 112.87(15) . . ?
C16 N2 Pd1 126.25(14) . . ?
N1 Pd1 C1 81.59(10) . . ?
N1 Pd1 N2 78.00(7) . . ?
C1 Pd1 N2 159.58(9) . . ?
N1 Pd1 Cl1 179.44(6) . . ?
C1 Pd1 Cl1 98.86(8) . . ?
N2 Pd1 Cl1 101.55(5) . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.056



