# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# 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_L001_ab
_database_code_depnum_ccdc_archive 'CCDC 1958423'
loop_
_audit_author_name
_audit_author_address
'David Schmidt'
;Center for Nanosystems Chemistry Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 Pt'
_chemical_formula_sum            'C24 H18 N4 Pt'
_chemical_formula_weight         557.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   28.1541(9)
_cell_length_b                   7.8910(3)
_cell_length_c                   17.6912(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.2110(10)
_cell_angle_gamma                90
_cell_volume                     3774.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      72.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    14.046
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40405
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         72.370
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7444
_reflns_number_gt                6860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
"The large residual electron density is located in close proximity to  
the heavy atom platinum and might arise from insufficient absorption  
correction."



 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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0128P)²+41.9351P] 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         7444
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1699(3) 0.5628(10) 0.2905(4) 0.0219(15) Uani 1 1 d . . . . .
H1 H 0.1972 0.4904 0.3126 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1367(3) 0.5408(10) 0.2161(5) 0.0250(16) Uani 1 1 d . . . . .
H2 H 0.1370 0.4522 0.1798 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1033(3) 0.6742(10) 0.2054(4) 0.0233(16) Uani 1 1 d . . . . .
H3 H 0.0768 0.6957 0.1597 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1159(3) 0.7723(10) 0.2753(4) 0.0211(15) Uani 1 1 d . . . . .
C5 C 0.0855(3) 0.8900(10) 0.2974(4) 0.0224(15) Uani 1 1 d . . . . .
C6 C 0.0887(2) 0.9367(9) 0.3759(4) 0.0169(14) Uani 1 1 d . . . . .
C7 C 0.0524(3) 1.0215(10) 0.4045(4) 0.0215(15) Uani 1 1 d . . . . .
H7 H 0.0243 1.0809 0.3738 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0658(3) 1.0013(11) 0.4852(4) 0.0233(16) Uani 1 1 d . . . . .
H8 H 0.0486 1.0414 0.5208 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1110(3) 0.9070(10) 0.5039(4) 0.0201(14) Uani 1 1 d . . . . .
H9 H 0.1288 0.8745 0.5558 0.024 Uiso 1 1 calc R U . . .
C10 C 0.0439(3) 0.9570(10) 0.2327(4) 0.0218(15) Uani 1 1 d . . . . .
C11 C 0.0545(3) 1.0467(10) 0.1722(4) 0.0246(16) Uani 1 1 d . . . . .
H11 H 0.0879 1.0688 0.1739 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0162(3) 1.1055(11) 0.1083(4) 0.0287(17) Uani 1 1 d . . . . .
H12 H 0.0237 1.1678 0.0672 0.034 Uiso 1 1 calc R U . . .
C13 C -0.0323(3) 1.0721(11) 0.1057(4) 0.0284(18) Uani 1 1 d . . . . .
H13 H -0.0583 1.1106 0.0623 0.034 Uiso 1 1 calc R U . . .
C14 C -0.0436(3) 0.9824(11) 0.1663(4) 0.0256(16) Uani 1 1 d . . . . .
H14 H -0.0771 0.9602 0.1645 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0052(3) 0.9251(10) 0.2299(4) 0.0232(16) Uani 1 1 d . . . . .
H15 H -0.0127 0.8641 0.2714 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2282(3) 0.9560(10) 0.6010(4) 0.0246(16) Uani 1 1 d . . . . .
H16 H 0.1986 1.0123 0.6021 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2721(3) 0.9519(12) 0.6637(5) 0.0292(18) Uani 1 1 d . . . . .
H17 H 0.2775 1.0018 0.7143 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3052(3) 0.8608(10) 0.6363(5) 0.0264(17) Uani 1 1 d . . . . .
H18 H 0.3385 0.8364 0.6646 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2987(3) 0.7375(10) 0.5002(5) 0.0250(16) Uani 1 1 d . . . . .
C20 C 0.3485(3) 0.6913(10) 0.5134(5) 0.0257(16) Uani 1 1 d . . . . .
H20 H 0.3711 0.6981 0.5644 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3633(3) 0.6357(11) 0.4500(6) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.3965 0.6002 0.4570 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3298(3) 0.6316(11) 0.3761(5) 0.0288(17) Uani 1 1 d . . . . .
H22 H 0.3404 0.5961 0.3321 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2803(3) 0.6794(11) 0.3655(5) 0.0250(16) Uani 1 1 d . . . . .
H23 H 0.2581 0.6783 0.3140 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2632(3) 0.7281(10) 0.4282(5) 0.0222(15) Uani 1 1 d . . . . .
C31 C 0.3342(3) 0.4302(11) 0.7279(4) 0.0258(17) Uani 1 1 d . . . . .
H31 H 0.3026 0.3976 0.7322 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3698(3) 0.5205(11) 0.7860(5) 0.0269(17) Uani 1 1 d . . . . .
H32 H 0.3664 0.5592 0.8351 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4095(3) 0.5413(10) 0.7584(4) 0.0236(16) Uani 1 1 d . . . . .
H33 H 0.4388 0.6011 0.7840 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3997(3) 0.4574(10) 0.6836(4) 0.0210(15) Uani 1 1 d . . . . .
C35 C 0.4336(3) 0.4103(10) 0.6431(4) 0.0196(14) Uani 1 1 d . . . . .
C36 C 0.4239(3) 0.2945(10) 0.5813(4) 0.0219(15) Uani 1 1 d . . . . .
C37 C 0.4598(3) 0.2023(11) 0.5545(4) 0.0259(16) Uani 1 1 d . . . . .
H37 H 0.4943 0.2242 0.5679 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4348(3) 0.0751(11) 0.5053(5) 0.0301(18) Uani 1 1 d . . . . .
H38 H 0.4487 -0.0072 0.4786 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3849(3) 0.0925(10) 0.5031(4) 0.0251(16) Uani 1 1 d . . . . .
H39 H 0.3592 0.0204 0.4741 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4855(3) 0.4719(10) 0.6731(4) 0.0204(15) Uani 1 1 d . . . . .
C41 C 0.5135(3) 0.4350(10) 0.7502(4) 0.0226(15) Uani 1 1 d . . . . .
H41 H 0.4994 0.3715 0.7841 0.027 Uiso 1 1 calc R U . . .
C42 C 0.5623(3) 0.4922(10) 0.7767(4) 0.0250(16) Uani 1 1 d . . . . .
H42 H 0.5811 0.4699 0.8293 0.030 Uiso 1 1 calc R U . . .
C43 C 0.5833(3) 0.5805(10) 0.7272(5) 0.0269(17) Uani 1 1 d . . . . .
H43 H 0.6165 0.6182 0.7460 0.032 Uiso 1 1 calc R U . . .
C44 C 0.5565(3) 0.6150(10) 0.6503(5) 0.0254(16) Uani 1 1 d . . . . .
H44 H 0.5712 0.6755 0.6163 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5073(3) 0.5596(10) 0.6232(4) 0.0217(15) Uani 1 1 d . . . . .
H45 H 0.4887 0.5821 0.5705 0.026 Uiso 1 1 calc R U . . .
C46 C 0.2777(3) 0.1880(10) 0.3842(4) 0.0243(16) Uani 1 1 d . . . . .
H46 H 0.3093 0.1801 0.3748 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2334(3) 0.1477(10) 0.3283(4) 0.0246(16) Uani 1 1 d . . . . .
H47 H 0.2290 0.1073 0.2762 0.030 Uiso 1 1 calc R U . . .
C48 C 0.1974(3) 0.1794(12) 0.3650(6) 0.037(2) Uani 1 1 d . . . . .
H48 H 0.1628 0.1649 0.3427 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2051(3) 0.3184(11) 0.5020(5) 0.033(2) Uani 1 1 d . . . . .
C50 C 0.1556(3) 0.3314(13) 0.4939(6) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.1318 0.2784 0.4518 0.044 Uiso 1 1 calc R U . . .
C51 C 0.1425(4) 0.4244(13) 0.5495(5) 0.040(2) Uani 1 1 d . . . . .
H51 H 0.1085 0.4318 0.5480 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1771(3) 0.5082(11) 0.6077(5) 0.0274(17) Uani 1 1 d . . . . .
H52 H 0.1667 0.5796 0.6432 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2272(3) 0.4896(10) 0.6153(5) 0.0261(16) Uani 1 1 d . . . . .
H53 H 0.2506 0.5483 0.6560 0.031 Uiso 1 1 calc R U . . .
C54 C 0.2435(3) 0.3869(11) 0.5644(5) 0.0265(17) Uani 1 1 d . . . . .
N1 N 0.1582(2) 0.6991(8) 0.3267(3) 0.0194(12) Uani 1 1 d . . . . .
N2 N 0.1252(2) 0.8705(8) 0.4403(3) 0.0171(12) Uani 1 1 d . . . . .
N3 N 0.2347(2) 0.8692(9) 0.5404(4) 0.0216(13) Uani 1 1 d . . . . .
N4 N 0.2821(2) 0.8114(9) 0.5611(4) 0.0240(14) Uani 1 1 d . . . . .
N5 N 0.3509(2) 0.3973(8) 0.6665(4) 0.0207(13) Uani 1 1 d . . . . .
N6 N 0.3780(2) 0.2226(9) 0.5467(4) 0.0232(13) Uani 1 1 d . . . . .
N7 N 0.2708(2) 0.2378(9) 0.4511(4) 0.0274(15) Uani 1 1 d . . . . .
N8 N 0.2207(2) 0.2372(9) 0.4419(4) 0.0300(15) Uani 1 1 d . . . . .
Pt1 Pt 0.19464(2) 0.79064(4) 0.43285(2) 0.01726(9) Uani 1 1 d . . . . .
Pt2 Pt 0.31144(2) 0.31361(4) 0.55878(2) 0.01954(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(10) . ?
C1 C2 1.396(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(11) . ?
C4 N1 1.405(9) . ?
C5 C6 1.414(10) . ?
C5 C10 1.488(10) . ?
C6 N2 1.405(8) . ?
C6 C7 1.428(10) . ?
C7 C8 1.380(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(10) . ?
C8 H8 0.9500 . ?
C9 N2 1.326(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(11) . ?
C10 C15 1.393(10) . ?
C11 C12 1.405(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.327(10) . ?
C16 C17 1.411(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(12) . ?
C17 H17 0.9500 . ?
C18 N4 1.363(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.384(11) . ?
C19 C20 1.403(10) . ?
C19 N4 1.414(10) . ?
C20 C21 1.373(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(11) . ?
C23 H23 0.9500 . ?
C24 Pt1 2.017(7) . ?
C31 N5 1.324(10) . ?
C31 C32 1.412(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.349(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.436(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(10) . ?
C34 N5 1.404(9) . ?
C35 C36 1.391(11) . ?
C35 C40 1.490(10) . ?
C36 N6 1.389(9) . ?
C36 C37 1.428(11) . ?
C37 C38 1.385(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(11) . ?
C38 H38 0.9500 . ?
C39 N6 1.331(10) . ?
C39 H39 0.9500 . ?
C40 C45 1.390(11) . ?
C40 C41 1.402(10) . ?
C41 C42 1.396(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 N7 1.312(11) . ?
C46 C47 1.396(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(12) . ?
C47 H47 0.9500 . ?
C48 N8 1.411(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.364(11) . ?
C49 N8 1.412(12) . ?
C49 C54 1.418(12) . ?
C50 C51 1.359(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(12) . ?
C53 H53 0.9500 . ?
C54 Pt2 2.026(8) . ?
N1 Pt1 2.007(6) . ?
N2 Pt1 2.094(5) . ?
N3 N4 1.362(8) . ?
N3 Pt1 2.019(6) . ?
N5 Pt2 2.030(6) . ?
N6 Pt2 2.073(6) . ?
N7 N8 1.374(9) . ?
N7 Pt2 2.020(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.2(7) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 106.4(7) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.5(7) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 124.8(7) . . ?
C5 C4 C3 125.9(7) . . ?
N1 C4 C3 107.5(7) . . ?
C4 C5 C6 125.0(7) . . ?
C4 C5 C10 115.8(6) . . ?
C6 C5 C10 119.0(7) . . ?
N2 C6 C5 122.1(6) . . ?
N2 C6 C7 108.6(6) . . ?
C5 C6 C7 127.9(6) . . ?
C8 C7 C6 107.3(7) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 105.5(6) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
N2 C9 C8 112.1(6) . . ?
N2 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
C11 C10 C15 119.5(7) . . ?
C11 C10 C5 118.9(7) . . ?
C15 C10 C5 121.5(7) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.4(7) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N3 C16 C17 109.6(7) . . ?
N3 C16 H16 125.2 . . ?
C17 C16 H16 125.2 . . ?
C18 C17 C16 105.5(7) . . ?
C18 C17 H17 127.2 . . ?
C16 C17 H17 127.2 . . ?
N4 C18 C17 108.0(7) . . ?
N4 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C24 C19 C20 124.7(8) . . ?
C24 C19 N4 114.7(7) . . ?
C20 C19 N4 120.5(7) . . ?
C21 C20 C19 117.7(8) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 115.6(7) . . ?
C23 C24 Pt1 130.7(6) . . ?
C19 C24 Pt1 113.7(6) . . ?
N5 C31 C32 110.7(7) . . ?
N5 C31 H31 124.6 . . ?
C32 C31 H31 124.6 . . ?
C33 C32 C31 106.7(7) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
C32 C33 C34 108.3(7) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
C35 C34 N5 124.7(7) . . ?
C35 C34 C33 127.9(7) . . ?
N5 C34 C33 106.1(6) . . ?
C36 C35 C34 124.5(7) . . ?
C36 C35 C40 116.9(6) . . ?
C34 C35 C40 118.3(7) . . ?
N6 C36 C35 124.7(7) . . ?
N6 C36 C37 107.6(7) . . ?
C35 C36 C37 126.4(7) . . ?
C38 C37 C36 107.2(7) . . ?
C38 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C37 C38 C39 106.0(7) . . ?
C37 C38 H38 127.0 . . ?
C39 C38 H38 127.0 . . ?
N6 C39 C38 111.5(7) . . ?
N6 C39 H39 124.3 . . ?
C38 C39 H39 124.3 . . ?
C45 C40 C41 119.6(7) . . ?
C45 C40 C35 119.8(7) . . ?
C41 C40 C35 120.5(7) . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.7(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.3(7) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C40 C45 C44 120.4(7) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N7 C46 C47 112.3(7) . . ?
N7 C46 H46 123.9 . . ?
C47 C46 H46 123.9 . . ?
C48 C47 C46 104.8(7) . . ?
C48 C47 H47 127.6 . . ?
C46 C47 H47 127.6 . . ?
C47 C48 N8 108.1(8) . . ?
C47 C48 H48 126.0 . . ?
N8 C48 H48 126.0 . . ?
C50 C49 N8 118.5(9) . . ?
C50 C49 C54 126.0(9) . . ?
N8 C49 C54 115.4(7) . . ?
C51 C50 C49 116.2(9) . . ?
C51 C50 H50 121.9 . . ?
C49 C50 H50 121.9 . . ?
C50 C51 C52 121.4(9) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 120.8(8) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 120.9(8) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C49 114.2(7) . . ?
C53 C54 Pt2 133.6(6) . . ?
C49 C54 Pt2 112.2(6) . . ?
C1 N1 C4 107.4(6) . . ?
C1 N1 Pt1 127.3(5) . . ?
C4 N1 Pt1 125.3(5) . . ?
C9 N2 C6 106.4(6) . . ?
C9 N2 Pt1 128.8(5) . . ?
C6 N2 Pt1 123.0(4) . . ?
C16 N3 N4 107.5(6) . . ?
C16 N3 Pt1 138.9(5) . . ?
N4 N3 Pt1 113.5(5) . . ?
N3 N4 C18 109.4(6) . . ?
N3 N4 C19 116.1(6) . . ?
C18 N4 C19 133.8(7) . . ?
C31 N5 C34 108.0(6) . . ?
C31 N5 Pt2 127.3(5) . . ?
C34 N5 Pt2 123.9(5) . . ?
C39 N6 C36 107.6(6) . . ?
C39 N6 Pt2 127.6(5) . . ?
C36 N6 Pt2 124.8(5) . . ?
C46 N7 N8 107.4(6) . . ?
C46 N7 Pt2 138.8(6) . . ?
N8 N7 Pt2 113.8(5) . . ?
N7 N8 C48 107.5(7) . . ?
N7 N8 C49 115.8(7) . . ?
C48 N8 C49 135.6(7) . . ?
N1 Pt1 C24 96.8(3) . . ?
N1 Pt1 N3 176.0(3) . . ?
C24 Pt1 N3 79.9(3) . . ?
N1 Pt1 N2 85.7(2) . . ?
C24 Pt1 N2 176.4(3) . . ?
N3 Pt1 N2 97.7(2) . . ?
N7 Pt2 C54 80.6(3) . . ?
N7 Pt2 N5 178.0(3) . . ?
C54 Pt2 N5 98.0(3) . . ?
N7 Pt2 N6 95.2(3) . . ?
C54 Pt2 N6 175.2(3) . . ?
N5 Pt2 N6 86.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.3(9) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C2 C3 C4 C5 -162.9(7) . . . . ?
C2 C3 C4 N1 1.9(8) . . . . ?
N1 C4 C5 C6 -8.7(12) . . . . ?
C3 C4 C5 C6 153.5(8) . . . . ?
N1 C4 C5 C10 177.3(7) . . . . ?
C3 C4 C5 C10 -20.4(11) . . . . ?
C4 C5 C6 N2 2.3(12) . . . . ?
C10 C5 C6 N2 176.1(7) . . . . ?
C4 C5 C6 C7 -163.0(8) . . . . ?
C10 C5 C6 C7 10.8(12) . . . . ?
N2 C6 C7 C8 -2.2(8) . . . . ?
C5 C6 C7 C8 164.6(8) . . . . ?
C6 C7 C8 C9 1.4(9) . . . . ?
C7 C8 C9 N2 0.0(9) . . . . ?
C4 C5 C10 C11 -62.1(10) . . . . ?
C6 C5 C10 C11 123.5(8) . . . . ?
C4 C5 C10 C15 115.0(8) . . . . ?
C6 C5 C10 C15 -59.3(11) . . . . ?
C15 C10 C11 C12 0.0(12) . . . . ?
C5 C10 C11 C12 177.2(8) . . . . ?
C10 C11 C12 C13 -0.5(13) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
C12 C13 C14 C15 -0.4(12) . . . . ?
C11 C10 C15 C14 0.4(12) . . . . ?
C5 C10 C15 C14 -176.8(7) . . . . ?
C13 C14 C15 C10 -0.2(12) . . . . ?
N3 C16 C17 C18 1.2(9) . . . . ?
C16 C17 C18 N4 -0.6(9) . . . . ?
C24 C19 C20 C21 1.3(12) . . . . ?
N4 C19 C20 C21 -173.7(7) . . . . ?
C19 C20 C21 C22 1.8(12) . . . . ?
C20 C21 C22 C23 -1.7(13) . . . . ?
C21 C22 C23 C24 -1.5(13) . . . . ?
C22 C23 C24 C19 4.3(12) . . . . ?
C22 C23 C24 Pt1 -176.3(6) . . . . ?
C20 C19 C24 C23 -4.3(12) . . . . ?
N4 C19 C24 C23 171.0(7) . . . . ?
C20 C19 C24 Pt1 176.2(6) . . . . ?
N4 C19 C24 Pt1 -8.5(9) . . . . ?
N5 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C34 -2.4(9) . . . . ?
C32 C33 C34 C35 -162.9(8) . . . . ?
C32 C33 C34 N5 4.1(8) . . . . ?
N5 C34 C35 C36 -1.4(12) . . . . ?
C33 C34 C35 C36 163.5(8) . . . . ?
N5 C34 C35 C40 -174.1(7) . . . . ?
C33 C34 C35 C40 -9.3(12) . . . . ?
C34 C35 C36 N6 6.4(12) . . . . ?
C40 C35 C36 N6 179.3(7) . . . . ?
C34 C35 C36 C37 -158.9(8) . . . . ?
C40 C35 C36 C37 13.9(11) . . . . ?
N6 C36 C37 C38 -0.9(9) . . . . ?
C35 C36 C37 C38 166.4(8) . . . . ?
C36 C37 C38 C39 0.1(9) . . . . ?
C37 C38 C39 N6 0.8(10) . . . . ?
C36 C35 C40 C45 61.2(10) . . . . ?
C34 C35 C40 C45 -125.5(8) . . . . ?
C36 C35 C40 C41 -115.6(8) . . . . ?
C34 C35 C40 C41 57.7(10) . . . . ?
C45 C40 C41 C42 2.3(11) . . . . ?
C35 C40 C41 C42 179.1(7) . . . . ?
C40 C41 C42 C43 -1.6(12) . . . . ?
C41 C42 C43 C44 0.2(12) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C41 C40 C45 C44 -1.7(11) . . . . ?
C35 C40 C45 C44 -178.6(7) . . . . ?
C43 C44 C45 C40 0.4(12) . . . . ?
N7 C46 C47 C48 1.1(10) . . . . ?
C46 C47 C48 N8 -0.2(9) . . . . ?
N8 C49 C50 C51 -174.0(8) . . . . ?
C54 C49 C50 C51 2.7(13) . . . . ?
C49 C50 C51 C52 3.5(14) . . . . ?
C50 C51 C52 C53 -5.0(14) . . . . ?
C51 C52 C53 C54 0.2(12) . . . . ?
C52 C53 C54 C49 5.4(11) . . . . ?
C52 C53 C54 Pt2 -175.3(6) . . . . ?
C50 C49 C54 C53 -7.1(12) . . . . ?
N8 C49 C54 C53 169.7(7) . . . . ?
C50 C49 C54 Pt2 173.4(7) . . . . ?
N8 C49 C54 Pt2 -9.8(9) . . . . ?
C2 C1 N1 C4 -0.1(8) . . . . ?
C2 C1 N1 Pt1 -178.2(5) . . . . ?
C5 C4 N1 C1 163.9(7) . . . . ?
C3 C4 N1 C1 -1.1(8) . . . . ?
C5 C4 N1 Pt1 -18.0(11) . . . . ?
C3 C4 N1 Pt1 177.0(5) . . . . ?
C8 C9 N2 C6 -1.4(9) . . . . ?
C8 C9 N2 Pt1 163.5(5) . . . . ?
C5 C6 N2 C9 -165.6(7) . . . . ?
C7 C6 N2 C9 2.2(8) . . . . ?
C5 C6 N2 Pt1 28.4(9) . . . . ?
C7 C6 N2 Pt1 -163.8(5) . . . . ?
C17 C16 N3 N4 -1.4(9) . . . . ?
C17 C16 N3 Pt1 174.3(6) . . . . ?
C16 N3 N4 C18 1.0(8) . . . . ?
Pt1 N3 N4 C18 -175.9(5) . . . . ?
C16 N3 N4 C19 -170.7(6) . . . . ?
Pt1 N3 N4 C19 12.4(8) . . . . ?
C17 C18 N4 N3 -0.2(9) . . . . ?
C17 C18 N4 C19 169.4(8) . . . . ?
C24 C19 N4 N3 -2.6(10) . . . . ?
C20 C19 N4 N3 172.9(7) . . . . ?
C24 C19 N4 C18 -171.7(8) . . . . ?
C20 C19 N4 C18 3.8(13) . . . . ?
C32 C31 N5 C34 3.1(9) . . . . ?
C32 C31 N5 Pt2 -167.0(5) . . . . ?
C35 C34 N5 C31 163.3(7) . . . . ?
C33 C34 N5 C31 -4.4(8) . . . . ?
C35 C34 N5 Pt2 -26.3(10) . . . . ?
C33 C34 N5 Pt2 166.1(5) . . . . ?
C38 C39 N6 C36 -1.4(9) . . . . ?
C38 C39 N6 Pt2 176.0(5) . . . . ?
C35 C36 N6 C39 -166.2(7) . . . . ?
C37 C36 N6 C39 1.4(8) . . . . ?
C35 C36 N6 Pt2 16.3(11) . . . . ?
C37 C36 N6 Pt2 -176.0(5) . . . . ?
C47 C46 N7 N8 -1.5(9) . . . . ?
C47 C46 N7 Pt2 179.0(6) . . . . ?
C46 N7 N8 C48 1.3(9) . . . . ?
Pt2 N7 N8 C48 -179.0(5) . . . . ?
C46 N7 N8 C49 -168.0(7) . . . . ?
Pt2 N7 N8 C49 11.6(8) . . . . ?
C47 C48 N8 N7 -0.7(9) . . . . ?
C47 C48 N8 C49 165.5(9) . . . . ?
C50 C49 N8 N7 175.9(7) . . . . ?
C54 C49 N8 N7 -1.1(10) . . . . ?
C50 C49 N8 C48 10.5(14) . . . . ?
C54 C49 N8 C48 -166.5(9) . . . . ?

_refine_diff_density_max         2.733
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_547_S79_K2
_database_code_depnum_ccdc_archive 'CCDC 1958424'
loop_
_audit_author_name
_audit_author_address
'David Schmidt'
;Center for Nanosystems Chemistry Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N4 Pd, C H2 Cl2'
_chemical_formula_sum            'C25 H20 Cl2 N4 Pd'
_chemical_formula_weight         553.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6868(4)
_cell_length_b                   18.9392(6)
_cell_length_c                   9.8058(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.9400(10)
_cell_angle_gamma                90
_cell_volume                     2228.55(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      72.23

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.923
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    9.088
_shelx_estimated_absorpt_T_min   0.044
_shelx_estimated_absorpt_T_max   0.367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0433
_exptl_absorpt_correction_T_max  0.5604
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53886
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.683
_diffrn_reflns_theta_max         72.222
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4402
_reflns_number_gt                4354
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0564P)²+4.4954P] 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         4402
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.36719(2) 0.41144(2) 0.31264(2) 0.00772(9) Uani 1 1 d . . . . .
Cl1 Cl 0.79586(11) 0.31246(6) 0.36298(13) 0.0488(3) Uani 1 1 d . . . . .
Cl2 Cl 0.77282(8) 0.16041(5) 0.32581(11) 0.0385(2) Uani 1 1 d . . . . .
N1 N 0.37406(19) 0.32737(12) 0.4548(2) 0.0098(4) Uani 1 1 d . . . . .
N2 N 0.20296(19) 0.39232(13) 0.2358(3) 0.0097(4) Uani 1 1 d . . . . .
N3 N 0.5304(2) 0.43934(13) 0.3842(3) 0.0145(5) Uani 1 1 d . . . . .
N4 N 0.5545(2) 0.49691(13) 0.3163(3) 0.0138(5) Uani 1 1 d . . . . .
C1 C 0.4494(2) 0.31103(15) 0.5811(3) 0.0127(5) Uani 1 1 d . . . . .
H1 H 0.5018 0.3436 0.6393 0.015 Uiso 1 1 calc R U . . .
C2 C 0.4421(2) 0.23922(16) 0.6185(3) 0.0144(6) Uani 1 1 d . . . . .
H2 H 0.4862 0.2162 0.7040 0.017 Uiso 1 1 calc R U . . .
C3 C 0.3588(2) 0.20968(15) 0.5066(3) 0.0108(5) Uani 1 1 d . . . . .
H3 H 0.3357 0.1617 0.4980 0.013 Uiso 1 1 calc R U . . .
C4 C 0.3134(2) 0.26527(14) 0.4048(3) 0.0093(5) Uani 1 1 d . . . . .
C5 C 0.2142(2) 0.26435(14) 0.2903(3) 0.0084(5) Uani 1 1 d . . . . .
C6 C 0.1572(2) 0.32525(14) 0.2203(3) 0.0084(5) Uani 1 1 d . . . . .
C7 C 0.0403(2) 0.33121(15) 0.1502(3) 0.0108(5) Uani 1 1 d . . . . .
H7 H -0.0115 0.2934 0.1233 0.013 Uiso 1 1 calc R U . . .
C8 C 0.0162(2) 0.40218(16) 0.1285(3) 0.0126(6) Uani 1 1 d . . . . .
H8 H -0.0554 0.4228 0.0863 0.015 Uiso 1 1 calc R U . . .
C9 C 0.1186(2) 0.43805(16) 0.1815(3) 0.0107(5) Uani 1 1 d . . . . .
H9 H 0.1271 0.4878 0.1792 0.013 Uiso 1 1 calc R U . . .
C10 C 0.1551(2) 0.19597(14) 0.2428(3) 0.0096(5) Uani 1 1 d . . . . .
C11 C 0.1114(2) 0.15606(15) 0.3309(3) 0.0129(5) Uani 1 1 d . . . . .
H11 H 0.1215 0.1712 0.4267 0.016 Uiso 1 1 calc R U . . .
C12 C 0.0534(3) 0.09443(15) 0.2797(3) 0.0149(6) Uani 1 1 d . . . . .
H12 H 0.0233 0.0678 0.3405 0.018 Uiso 1 1 calc R U . . .
C13 C 0.0387(2) 0.07116(16) 0.1404(3) 0.0138(5) Uani 1 1 d . . . . .
H13 H -0.0008 0.0286 0.1063 0.017 Uiso 1 1 calc R U . . .
C14 C 0.0821(3) 0.11063(16) 0.0510(3) 0.0156(6) Uani 1 1 d . . . . .
H14 H 0.0730 0.0950 -0.0442 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1386(2) 0.17277(15) 0.1019(3) 0.0126(5) Uani 1 1 d . . . . .
H15 H 0.1667 0.2001 0.0401 0.015 Uiso 1 1 calc R U . . .
C16 C 0.3672(2) 0.48391(14) 0.1641(3) 0.0103(5) Uani 1 1 d . . . . .
C17 C 0.2857(2) 0.50005(15) 0.0331(3) 0.0139(6) Uani 1 1 d . . . . .
H17 H 0.2172 0.4750 0.0060 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3020(3) 0.55193(16) -0.0594(3) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.2450 0.5616 -0.1480 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4014(3) 0.58944(15) -0.0217(4) 0.0194(7) Uani 1 1 d . . . . .
H19 H 0.4113 0.6260 -0.0827 0.023 Uiso 1 1 calc R U . . .
C20 C 0.4861(3) 0.57363(17) 0.1049(4) 0.0176(6) Uani 1 1 d . . . . .
H20 H 0.5549 0.5984 0.1309 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4679(2) 0.52077(15) 0.1927(3) 0.0127(5) Uani 1 1 d . . . . .
C22 C 0.6637(2) 0.51357(17) 0.3726(3) 0.0188(6) Uani 1 1 d . . . . .
H22 H 0.7006 0.5511 0.3424 0.023 Uiso 1 1 calc R U . . .
C23 C 0.7114(3) 0.46657(19) 0.4812(4) 0.0225(7) Uani 1 1 d . . . . .
H23 H 0.7870 0.4652 0.5415 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6257(3) 0.42089(18) 0.4848(4) 0.0188(6) Uani 1 1 d . . . . .
H24 H 0.6340 0.3823 0.5494 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8288(4) 0.2382(2) 0.2786(5) 0.0374(9) Uani 1 1 d . . . . .
H25A H 0.9108 0.2336 0.3066 0.045 Uiso 1 1 calc R U . . .
H25B H 0.7992 0.2446 0.1727 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C16 2.002(3) . ?
Pd1 N2 2.005(2) . ?
Pd1 N3 2.028(2) . ?
Pd1 N1 2.099(2) . ?
Cl1 C25 1.750(4) . ?
Cl2 C25 1.761(4) . ?
N1 C1 1.332(4) . ?
N1 C4 1.404(3) . ?
N2 C9 1.345(4) . ?
N2 C6 1.384(4) . ?
N3 C24 1.335(4) . ?
N3 N4 1.363(4) . ?
N4 C22 1.352(4) . ?
N4 C21 1.421(4) . ?
C1 C2 1.419(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.415(4) . ?
C5 C10 1.493(4) . ?
C6 C7 1.423(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 C15 1.400(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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
C16 Pd1 N2 95.50(10) . . ?
C16 Pd1 N3 80.32(11) . . ?
N2 Pd1 N3 175.11(10) . . ?
C16 Pd1 N1 173.51(10) . . ?
N2 Pd1 N1 85.80(9) . . ?
N3 Pd1 N1 98.64(10) . . ?
C1 N1 C4 106.1(2) . . ?
C1 N1 Pd1 131.02(19) . . ?
C4 N1 Pd1 120.23(18) . . ?
C9 N2 C6 107.2(2) . . ?
C9 N2 Pd1 128.9(2) . . ?
C6 N2 Pd1 123.67(18) . . ?
C24 N3 N4 106.1(2) . . ?
C24 N3 Pd1 139.9(2) . . ?
N4 N3 Pd1 113.94(19) . . ?
C22 N4 N3 110.5(3) . . ?
C22 N4 C21 132.9(3) . . ?
N3 N4 C21 115.9(2) . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C5 C4 N1 122.9(2) . . ?
C5 C4 C3 127.4(3) . . ?
N1 C4 C3 108.7(2) . . ?
C4 C5 C6 124.6(2) . . ?
C4 C5 C10 119.6(2) . . ?
C6 C5 C10 115.5(2) . . ?
N2 C6 C5 124.4(2) . . ?
N2 C6 C7 108.3(2) . . ?
C5 C6 C7 126.0(2) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 110.9(3) . . ?
N2 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
C11 C10 C15 118.7(2) . . ?
C11 C10 C5 122.6(2) . . ?
C15 C10 C5 118.6(2) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 115.4(3) . . ?
C17 C16 Pd1 130.2(2) . . ?
C21 C16 Pd1 114.3(2) . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C16 124.0(3) . . ?
C20 C21 N4 121.4(3) . . ?
C16 C21 N4 114.5(2) . . ?
N4 C22 C23 107.6(3) . . ?
N4 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
C22 C23 C24 105.7(3) . . ?
C22 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
N3 C24 C23 110.1(3) . . ?
N3 C24 H24 124.9 . . ?
C23 C24 H24 124.9 . . ?
Cl1 C25 Cl2 111.7(2) . . ?
Cl1 C25 H25A 109.3 . . ?
Cl2 C25 H25A 109.3 . . ?
Cl1 C25 H25B 109.3 . . ?
Cl2 C25 H25B 109.3 . . ?
H25A C25 H25B 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
C24 N3 N4 C22 0.8(3) . . . . ?
Pd1 N3 N4 C22 178.09(19) . . . . ?
C24 N3 N4 C21 172.7(2) . . . . ?
Pd1 N3 N4 C21 -10.0(3) . . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
Pd1 N1 C1 C2 -160.6(2) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C1 N1 C4 C5 167.3(3) . . . . ?
Pd1 N1 C4 C5 -29.3(3) . . . . ?
C1 N1 C4 C3 -1.7(3) . . . . ?
Pd1 N1 C4 C3 161.63(17) . . . . ?
C2 C3 C4 C5 -165.9(3) . . . . ?
C2 C3 C4 N1 2.6(3) . . . . ?
N1 C4 C5 C6 -6.5(4) . . . . ?
C3 C4 C5 C6 160.4(3) . . . . ?
N1 C4 C5 C10 179.5(2) . . . . ?
C3 C4 C5 C10 -13.6(4) . . . . ?
C9 N2 C6 C5 -166.2(2) . . . . ?
Pd1 N2 C6 C5 18.0(4) . . . . ?
C9 N2 C6 C7 1.5(3) . . . . ?
Pd1 N2 C6 C7 -174.39(18) . . . . ?
C4 C5 C6 N2 14.0(4) . . . . ?
C10 C5 C6 N2 -171.8(2) . . . . ?
C4 C5 C6 C7 -151.5(3) . . . . ?
C10 C5 C6 C7 22.7(4) . . . . ?
N2 C6 C7 C8 -2.0(3) . . . . ?
C5 C6 C7 C8 165.4(3) . . . . ?
C6 C7 C8 C9 1.7(3) . . . . ?
C6 N2 C9 C8 -0.4(3) . . . . ?
Pd1 N2 C9 C8 175.18(19) . . . . ?
C7 C8 C9 N2 -0.9(3) . . . . ?
C4 C5 C10 C11 63.9(4) . . . . ?
C6 C5 C10 C11 -110.7(3) . . . . ?
C4 C5 C10 C15 -119.1(3) . . . . ?
C6 C5 C10 C15 66.4(3) . . . . ?
C15 C10 C11 C12 0.4(4) . . . . ?
C5 C10 C11 C12 177.4(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C10 1.4(4) . . . . ?
C11 C10 C15 C14 -1.3(4) . . . . ?
C5 C10 C15 C14 -178.5(3) . . . . ?
C21 C16 C17 C18 -3.0(4) . . . . ?
Pd1 C16 C17 C18 -178.3(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 2.5(5) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C20 C21 C16 -2.5(4) . . . . ?
C19 C20 C21 N4 173.6(3) . . . . ?
C17 C16 C21 C20 4.5(4) . . . . ?
Pd1 C16 C21 C20 -179.4(2) . . . . ?
C17 C16 C21 N4 -171.9(2) . . . . ?
Pd1 C16 C21 N4 4.2(3) . . . . ?
C22 N4 C21 C20 -3.0(5) . . . . ?
N3 N4 C21 C20 -172.6(3) . . . . ?
C22 N4 C21 C16 173.5(3) . . . . ?
N3 N4 C21 C16 3.9(3) . . . . ?
N3 N4 C22 C23 -1.0(3) . . . . ?
C21 N4 C22 C23 -171.0(3) . . . . ?
N4 C22 C23 C24 0.8(4) . . . . ?
N4 N3 C24 C23 -0.3(3) . . . . ?
Pd1 N3 C24 C23 -176.4(2) . . . . ?
C22 C23 C24 N3 -0.4(4) . . . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -2.368
_refine_diff_density_rms         0.135

