# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0818_sq
_database_code_depnum_ccdc_archive 'CCDC 1976305'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H54 N6 Pd2, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C73 H56 Cl N6 Pd2'
_chemical_formula_weight         1265.48

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      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                   13.1747(15)
_cell_length_b                   15.0320(17)
_cell_length_c                   15.0828(18)
_cell_angle_alpha                87.387(3)
_cell_angle_beta                 80.397(3)
_cell_angle_gamma                77.998(3)
_cell_volume                     2880.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    24661
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            43428
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11552
_reflns_number_gt                6565
_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       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_refine_special_details          
;
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.500  0.000       127        55 ' '
   2  0.315  0.248  0.733        11         0 ' '
   3  0.467  0.076  0.410         8         0 ' '
   4  0.533  0.924  0.590         8         0 ' '
   5  0.684  0.752  0.267        11         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           

There is a disordered dichloroethane solvent molecule co-crystallized with the 
metal complex at the center of inversion of the P1 unit cell. 
The electron counts (55 e per unit cell) 
from PLATON/SQUEEZE are consistent 
with the presence of a dichloroethane molecule in the unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+19.2158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   12
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11552
_refine_ls_number_parameters     711
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20609(4) 0.69219(3) 0.20351(4) 0.02851(15) Uani 1 1 d . . . . .
Pd2 Pd 0.14069(4) 0.82134(4) 0.34535(4) 0.02915(15) Uani 1 1 d . . . . .
N1 N 0.1039(4) 0.7997(4) 0.1461(4) 0.0308(13) Uani 1 1 d . . . . .
N2 N 0.0151(4) 0.8667(4) 0.2811(4) 0.0304(13) Uani 1 1 d D . . . .
N3 N 0.0780(4) 0.6448(4) 0.2668(4) 0.0294(13) Uani 1 1 d D . . . .
N4 N 0.0692(4) 0.7137(4) 0.4035(4) 0.0294(13) Uani 1 1 d . . . . .
N5 N 0.3417(4) 0.7344(4) 0.1528(4) 0.0294(13) Uani 1 1 d . . . . .
N6 N 0.2775(4) 0.7791(4) 0.3936(4) 0.0308(13) Uani 1 1 d . . . . .
C1 C 0.0236(5) 0.8527(4) 0.1942(4) 0.0288(15) Uani 1 1 d . . . . .
H1 H -0.032087 0.883096 0.164362 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1137(5) 0.8098(4) 0.0510(4) 0.0292(15) Uani 1 1 d . . . . .
C3 C 0.1415(6) 0.7335(5) -0.0026(5) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.152890 0.674559 0.024190 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1527(7) 0.7427(6) -0.0946(5) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.172468 0.690108 -0.131102 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1352(6) 0.8286(6) -0.1347(5) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.140179 0.835044 -0.198127 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1110(5) 0.9033(5) -0.0815(5) 0.0419(19) Uani 1 1 d . . . . .
H6 H 0.101853 0.962231 -0.108404 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0996(5) 0.8947(5) 0.0098(5) 0.0345(17) Uani 1 1 d . . . . .
H7 H 0.081669 0.947707 0.045737 0.041 Uiso 1 1 calc R U . . .
C8B C -0.0812(8) 0.9132(14) 0.3296(12) 0.0310(18) Uani 0.63(4) 1 d DG . P A 1
C9B C -0.1782(10) 0.9043(14) 0.3105(12) 0.038(2) Uani 0.63(4) 1 d G . P A 1
H9B H -0.181646 0.868962 0.260879 0.046 Uiso 0.63(4) 1 calc R U P A 1
C10B C -0.2703(7) 0.9472(14) 0.3640(13) 0.036(3) Uani 0.63(4) 1 d G . P A 1
H10B H -0.336576 0.941082 0.350937 0.043 Uiso 0.63(4) 1 calc R U P A 1
C11B C -0.2653(11) 0.9989(12) 0.4366(12) 0.037(4) Uani 0.63(4) 1 d G . P A 1
H11B H -0.328208 1.028202 0.473196 0.045 Uiso 0.63(4) 1 calc R U P A 1
C12B C -0.1683(15) 1.0078(12) 0.4558(11) 0.041(3) Uani 0.63(4) 1 d G . P A 1
H12B H -0.164912 1.043202 0.505398 0.049 Uiso 0.63(4) 1 calc R U P A 1
C13B C -0.0763(11) 0.9650(15) 0.4023(13) 0.039(2) Uani 0.63(4) 1 d G . P A 1
H13B H -0.009981 0.971082 0.415341 0.047 Uiso 0.63(4) 1 calc R U P A 1
C8 C -0.0858(10) 0.908(2) 0.326(2) 0.0310(18) Uani 0.37(4) 1 d DG U P A 2
C9 C -0.1745(18) 0.889(2) 0.2984(19) 0.038(2) Uani 0.37(4) 1 d G U P A 2
H9 H -0.167061 0.850007 0.248791 0.046 Uiso 0.37(4) 1 calc R U P A 2
C10 C -0.2740(12) 0.927(2) 0.343(2) 0.036(3) Uani 0.37(4) 1 d G U P A 2
H10 H -0.334625 0.913717 0.324561 0.043 Uiso 0.37(4) 1 calc R U P A 2
C11 C -0.2849(11) 0.9837(19) 0.4159(19) 0.037(4) Uani 0.37(4) 1 d G U P A 2
H11 H -0.352889 1.009564 0.446668 0.045 Uiso 0.37(4) 1 calc R U P A 2
C12 C -0.1962(19) 1.003(2) 0.4434(18) 0.041(3) Uani 0.37(4) 1 d G U P A 2
H12 H -0.203588 1.041703 0.493005 0.049 Uiso 0.37(4) 1 calc R U P A 2
C13 C -0.0966(13) 0.965(3) 0.398(2) 0.039(2) Uani 0.37(4) 1 d G U P A 2
H13 H -0.036022 0.977993 0.417236 0.047 Uiso 0.37(4) 1 calc R U P A 2
C14 C 0.0414(5) 0.6572(5) 0.3524(5) 0.0318(16) Uani 1 1 d . . . . .
H14 H -0.008816 0.622914 0.379687 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0215(11) 0.5982(11) 0.2178(11) 0.0339(18) Uani 0.52(3) 1 d DG U P B 1
C16 C 0.0734(10) 0.5343(12) 0.1530(12) 0.040(2) Uani 0.52(3) 1 d G U P B 1
H16 H 0.147886 0.523456 0.138127 0.047 Uiso 0.52(3) 1 calc R U P B 1
C17 C 0.0164(15) 0.4864(12) 0.1101(12) 0.042(3) Uani 0.52(3) 1 d G U P B 1
H17 H 0.051938 0.442736 0.065882 0.051 Uiso 0.52(3) 1 calc R U P B 1
C18 C -0.0925(15) 0.5023(13) 0.1320(12) 0.043(3) Uani 0.52(3) 1 d G U P B 1
H18 H -0.131445 0.469484 0.102631 0.051 Uiso 0.52(3) 1 calc R U P B 1
C19 C -0.1444(10) 0.5661(14) 0.1967(13) 0.041(3) Uani 0.52(3) 1 d G U P B 1
H19 H -0.218881 0.576952 0.211625 0.049 Uiso 0.52(3) 1 calc R U P B 1
C20 C -0.0874(11) 0.6140(12) 0.2396(11) 0.038(2) Uani 0.52(3) 1 d G U P B 1
H20 H -0.122934 0.657673 0.283871 0.045 Uiso 0.52(3) 1 calc R U P B 1
C15B C 0.0299(12) 0.5899(11) 0.2185(12) 0.0339(18) Uani 0.48(3) 1 d DG . P B 2
C16B C 0.0959(11) 0.5289(13) 0.1571(13) 0.040(2) Uani 0.48(3) 1 d G . P B 2
H16B H 0.169625 0.525958 0.147735 0.047 Uiso 0.48(3) 1 calc R U P B 2
C17B C 0.0540(16) 0.4723(13) 0.1094(13) 0.042(3) Uani 0.48(3) 1 d G . P B 2
H17B H 0.099130 0.430579 0.067362 0.051 Uiso 0.48(3) 1 calc R U P B 2
C18B C -0.0539(16) 0.4766(12) 0.1230(13) 0.043(3) Uani 0.48(3) 1 d G . P B 2
H18B H -0.082492 0.437847 0.090412 0.051 Uiso 0.48(3) 1 calc R U P B 2
C19B C -0.1199(12) 0.5375(14) 0.1845(14) 0.041(3) Uani 0.48(3) 1 d G . P B 2
H19B H -0.193620 0.540492 0.193835 0.049 Uiso 0.48(3) 1 calc R U P B 2
C20B C -0.0780(12) 0.5942(12) 0.2322(12) 0.038(2) Uani 0.48(3) 1 d G . P B 2
H20B H -0.123127 0.635871 0.274209 0.045 Uiso 0.48(3) 1 calc R U P B 2
C21 C 0.0370(5) 0.7057(5) 0.4972(5) 0.0333(16) Uani 1 1 d . . . . .
C22 C 0.0325(5) 0.6235(5) 0.5412(5) 0.0359(17) Uani 1 1 d . . . . .
H22 H 0.053854 0.568514 0.508314 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0030(6) 0.6207(6) 0.6327(5) 0.046(2) Uani 1 1 d . . . . .
H23 H -0.007419 0.563841 0.661507 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0318(6) 0.6986(6) 0.6826(5) 0.053(2) Uani 1 1 d . . . . .
H24 H -0.056915 0.696206 0.745346 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0236(6) 0.7800(6) 0.6400(5) 0.054(2) Uani 1 1 d . . . . .
H25 H -0.041366 0.834253 0.673997 0.065 Uiso 1 1 calc R U . . .
C26 C 0.0097(6) 0.7842(5) 0.5492(5) 0.0449(19) Uani 1 1 d . . . . .
H26 H 0.014431 0.841448 0.521227 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3485(5) 0.8135(5) 0.1096(5) 0.0362(17) Uani 1 1 d . . . . .
H27 H 0.285677 0.852410 0.097293 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4414(5) 0.8404(5) 0.0826(5) 0.0352(17) Uani 1 1 d . . . . .
H28 H 0.442509 0.896197 0.050533 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5341(5) 0.7870(5) 0.1015(4) 0.0320(16) Uani 1 1 d . . . . .
C30 C 0.5257(5) 0.7076(4) 0.1500(4) 0.0283(15) Uani 1 1 d . . . . .
H30 H 0.586992 0.670550 0.167479 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4305(5) 0.6810(4) 0.1735(4) 0.0252(14) Uani 1 1 d . . . . .
C32 C 0.4125(5) 0.5983(4) 0.2232(4) 0.0266(15) Uani 1 1 d . . . . .
C33 C 0.4945(5) 0.5306(4) 0.2442(4) 0.0312(16) Uani 1 1 d . . . . .
H33 H 0.565022 0.537743 0.226327 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4748(5) 0.4526(5) 0.2910(4) 0.0305(15) Uani 1 1 d . . . . .
C35 C 0.3703(5) 0.4453(5) 0.3154(5) 0.0371(17) Uani 1 1 d . . . . .
H35 H 0.354375 0.392845 0.347747 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2894(5) 0.5124(5) 0.2939(5) 0.0352(17) Uani 1 1 d . . . . .
H36 H 0.218961 0.505169 0.311947 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3081(5) 0.5902(4) 0.2465(4) 0.0279(15) Uani 1 1 d . . . . .
C38 C 0.6367(5) 0.8123(5) 0.0724(5) 0.0355(17) Uani 1 1 d . . . . .
C39 C 0.7298(6) 0.7464(6) 0.0625(6) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.727263 0.684284 0.074594 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8260(6) 0.7713(6) 0.0350(7) 0.067(3) Uani 1 1 d . . . . .
H40 H 0.889051 0.726402 0.030119 0.080 Uiso 1 1 calc R U . . .
C41 C 0.8305(6) 0.8602(6) 0.0149(6) 0.053(2) Uani 1 1 d . . . . .
H41 H 0.896399 0.876766 -0.005157 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7409(6) 0.9246(6) 0.0237(6) 0.056(2) Uani 1 1 d . . . . .
H42 H 0.744125 0.986406 0.010600 0.068 Uiso 1 1 calc R U . . .
C43 C 0.6446(6) 0.9008(5) 0.0517(5) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.582448 0.946768 0.056761 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5624(5) 0.3783(5) 0.3118(4) 0.0318(16) Uani 1 1 d . . . . .
C45 C 0.5450(6) 0.2907(5) 0.3334(5) 0.0417(18) Uani 1 1 d . . . . .
H45 H 0.476945 0.278299 0.334970 0.050 Uiso 1 1 calc R U . . .
C46 C 0.6265(7) 0.2220(5) 0.3526(5) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.613550 0.162666 0.366801 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7246(6) 0.2378(5) 0.3516(5) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.779489 0.190141 0.365586 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7438(6) 0.3232(5) 0.3302(5) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.812139 0.334839 0.329319 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6630(5) 0.3924(5) 0.3098(5) 0.0365(17) Uani 1 1 d . . . . .
H49 H 0.677334 0.451013 0.293973 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3048(5) 0.6984(5) 0.4337(4) 0.0310(16) Uani 1 1 d . . . . .
H50 H 0.253008 0.662631 0.450681 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4037(5) 0.6655(5) 0.4511(5) 0.0331(16) Uani 1 1 d . . . . .
H51 H 0.420237 0.607495 0.478893 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4801(5) 0.7165(5) 0.4283(4) 0.0335(16) Uani 1 1 d . . . . .
C53 C 0.4513(5) 0.8002(5) 0.3865(4) 0.0330(16) Uani 1 1 d . . . . .
H53 H 0.501709 0.837407 0.370111 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3506(5) 0.8297(5) 0.3686(5) 0.0325(16) Uani 1 1 d . . . . .
C55 C 0.3138(5) 0.9130(5) 0.3186(5) 0.0311(16) Uani 1 1 d . . . . .
C56 C 0.3734(5) 0.9776(5) 0.2892(5) 0.0358(17) Uani 1 1 d . . . . .
H56 H 0.441097 0.971186 0.305696 0.043 Uiso 1 1 calc R U . . .
C57 C 0.3369(6) 1.0513(5) 0.2364(5) 0.0362(17) Uani 1 1 d . . . . .
C58 C 0.2357(6) 1.0589(5) 0.2158(5) 0.0378(17) Uani 1 1 d . . . . .
H58 H 0.208355 1.108576 0.179562 0.045 Uiso 1 1 calc R U . . .
C59 C 0.1752(6) 0.9967(5) 0.2463(5) 0.0374(17) Uani 1 1 d . . . . .
H59 H 0.106347 1.004905 0.231903 0.045 Uiso 1 1 calc R U . . .
C60 C 0.2120(5) 0.9219(4) 0.2978(4) 0.0306(16) Uani 1 1 d . . . . .
C61 C 0.5876(5) 0.6827(5) 0.4447(5) 0.0357(17) Uani 1 1 d . . . . .
C62 C 0.6476(6) 0.7388(6) 0.4713(5) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.619910 0.802297 0.476767 0.057 Uiso 1 1 calc R U . . .
C63 C 0.7471(6) 0.7039(7) 0.4902(6) 0.057(2) Uani 1 1 d . . . . .
H63 H 0.787549 0.743291 0.508173 0.069 Uiso 1 1 calc R U . . .
C64 C 0.7877(6) 0.6131(7) 0.4830(5) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.855837 0.589407 0.497139 0.065 Uiso 1 1 calc R U . . .
C65 C 0.7314(6) 0.5557(6) 0.4558(5) 0.047(2) Uani 1 1 d . . . . .
H65 H 0.760822 0.492679 0.448998 0.056 Uiso 1 1 calc R U . . .
C66 C 0.6319(5) 0.5901(5) 0.4383(5) 0.0412(18) Uani 1 1 d . . . . .
H66 H 0.591987 0.549770 0.421307 0.049 Uiso 1 1 calc R U . . .
C67 C 0.4031(6) 1.1184(5) 0.2018(5) 0.0410(18) Uani 1 1 d . . . . .
C68 C 0.3575(7) 1.2069(5) 0.1810(5) 0.048(2) Uani 1 1 d . . . . .
H68 H 0.283066 1.225680 0.191633 0.057 Uiso 1 1 calc R U . . .
C69 C 0.4190(7) 1.2685(6) 0.1449(6) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.386816 1.329049 0.131019 0.066 Uiso 1 1 calc R U . . .
C70 C 0.5260(8) 1.2416(6) 0.1294(6) 0.057(2) Uani 1 1 d . . . . .
H70 H 0.568253 1.283486 0.104378 0.069 Uiso 1 1 calc R U . . .
C71 C 0.5725(7) 1.1548(6) 0.1496(5) 0.055(2) Uani 1 1 d . . . . .
H71 H 0.646958 1.136594 0.138869 0.066 Uiso 1 1 calc R U . . .
C72 C 0.5113(6) 1.0933(5) 0.1857(5) 0.047(2) Uani 1 1 d . . . . .
H72 H 0.544362 1.033027 0.199503 0.057 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 C37 1.980(7) . ?
Pd1 N5 2.037(5) . ?
Pd1 N3 2.041(5) . ?
Pd1 N1 2.129(6) . ?
Pd1 Pd2 2.8559(8) . ?
Pd2 C60 1.987(6) . ?
Pd2 N6 2.024(5) . ?
Pd2 N2 2.037(5) . ?
Pd2 N4 2.122(5) . ?
N1 C1 1.314(8) . ?
N1 C2 1.422(8) . ?
N2 C1 1.319(8) . ?
N2 C8 1.415(6) . ?
N2 C8B 1.415(6) . ?
N3 C14 1.309(8) . ?
N3 C15 1.428(6) . ?
N3 C15B 1.428(6) . ?
N4 C14 1.317(8) . ?
N4 C21 1.413(8) . ?
N5 C27 1.342(8) . ?
N5 C31 1.348(8) . ?
N6 C50 1.339(8) . ?
N6 C54 1.344(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(10) . ?
C2 C7 1.385(9) . ?
C3 C4 1.374(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.364(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C15B C16B 1.3900 . ?
C15B C20B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21 C22 1.384(9) . ?
C21 C26 1.397(10) . ?
C22 C23 1.383(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.361(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(9) . ?
C29 C38 1.470(9) . ?
C30 C31 1.382(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.463(9) . ?
C32 C33 1.390(9) . ?
C32 C37 1.391(8) . ?
C33 C34 1.390(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(9) . ?
C34 C44 1.493(9) . ?
C35 C36 1.378(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C38 C43 1.374(10) . ?
C38 C39 1.399(10) . ?
C39 C40 1.387(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.354(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.380(9) . ?
C44 C45 1.397(10) . ?
C45 C46 1.385(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.358(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(9) . ?
C52 C61 1.461(9) . ?
C53 C54 1.376(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.468(9) . ?
C55 C56 1.385(9) . ?
C55 C60 1.407(9) . ?
C56 C57 1.386(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(10) . ?
C57 C67 1.488(10) . ?
C58 C59 1.368(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(9) . ?
C59 H59 0.9500 . ?
C61 C62 1.382(10) . ?
C61 C66 1.394(10) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.360(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.369(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.379(10) . ?
C67 C68 1.387(10) . ?
C68 C69 1.390(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Pd1 N5 80.9(2) . . ?
C37 Pd1 N3 93.9(2) . . ?
N5 Pd1 N3 173.5(2) . . ?
C37 Pd1 N1 175.1(2) . . ?
N5 Pd1 N1 96.1(2) . . ?
N3 Pd1 N1 89.3(2) . . ?
C37 Pd1 Pd2 106.80(18) . . ?
N5 Pd1 Pd2 95.88(15) . . ?
N3 Pd1 Pd2 81.76(15) . . ?
N1 Pd1 Pd2 77.29(15) . . ?
C60 Pd2 N6 81.1(2) . . ?
C60 Pd2 N2 93.6(2) . . ?
N6 Pd2 N2 172.4(2) . . ?
C60 Pd2 N4 176.4(3) . . ?
N6 Pd2 N4 95.9(2) . . ?
N2 Pd2 N4 89.5(2) . . ?
C60 Pd2 Pd1 102.43(19) . . ?
N6 Pd2 Pd1 91.52(15) . . ?
N2 Pd2 Pd1 84.23(15) . . ?
N4 Pd2 Pd1 79.67(15) . . ?
C1 N1 C2 117.0(6) . . ?
C1 N1 Pd1 122.8(5) . . ?
C2 N1 Pd1 119.8(4) . . ?
C1 N2 C8 116.5(14) . . ?
C1 N2 C8B 120.1(9) . . ?
C1 N2 Pd2 119.9(4) . . ?
C8 N2 Pd2 123.4(14) . . ?
C8B N2 Pd2 120.0(9) . . ?
C14 N3 C15 116.5(9) . . ?
C14 N3 C15B 117.5(9) . . ?
C14 N3 Pd1 122.8(4) . . ?
C15 N3 Pd1 120.7(8) . . ?
C15B N3 Pd1 119.6(8) . . ?
C14 N4 C21 116.5(5) . . ?
C14 N4 Pd2 120.7(4) . . ?
C21 N4 Pd2 122.4(4) . . ?
C27 N5 C31 118.4(5) . . ?
C27 N5 Pd1 125.8(4) . . ?
C31 N5 Pd1 115.4(4) . . ?
C50 N6 C54 119.0(6) . . ?
C50 N6 Pd2 124.3(4) . . ?
C54 N6 Pd2 115.6(5) . . ?
N1 C1 N2 124.6(6) . . ?
N1 C1 H1 117.7 . . ?
N2 C1 H1 117.7 . . ?
C3 C2 C7 118.5(7) . . ?
C3 C2 N1 119.9(6) . . ?
C7 C2 N1 121.6(6) . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B N2 122.5(10) . . ?
C13B C8B N2 117.4(10) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N2 119.3(19) . . ?
C13 C8 N2 120.7(19) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N3 C14 N4 124.6(6) . . ?
N3 C14 H14 117.7 . . ?
N4 C14 H14 117.7 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 N3 121.4(10) . . ?
C20 C15 N3 118.5(10) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C16B C15B C20B 120.0 . . ?
C16B C15B N3 117.3(11) . . ?
C20B C15B N3 122.7(11) . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C15B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C15B C20B H20B 120.0 . . ?
C22 C21 C26 117.5(7) . . ?
C22 C21 N4 123.5(6) . . ?
C26 C21 N4 119.0(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.5(8) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 121.0(8) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N5 C27 C28 123.0(6) . . ?
N5 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 116.4(6) . . ?
C28 C29 C38 122.3(6) . . ?
C30 C29 C38 121.4(6) . . ?
C31 C30 C29 121.7(6) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N5 C31 C30 120.2(6) . . ?
N5 C31 C32 113.3(5) . . ?
C30 C31 C32 126.4(6) . . ?
C33 C32 C37 121.6(6) . . ?
C33 C32 C31 122.4(6) . . ?
C37 C32 C31 116.0(6) . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 117.3(6) . . ?
C33 C34 C44 121.4(6) . . ?
C35 C34 C44 121.3(6) . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.7(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 116.9(6) . . ?
C36 C37 Pd1 128.9(5) . . ?
C32 C37 Pd1 114.2(5) . . ?
C43 C38 C39 117.4(7) . . ?
C43 C38 C29 121.5(7) . . ?
C39 C38 C29 121.0(6) . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.8(7) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 121.6(8) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C49 C44 C45 117.4(6) . . ?
C49 C44 C34 122.0(6) . . ?
C45 C44 C34 120.5(6) . . ?
C46 C45 C44 120.4(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 121.2(8) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 119.6(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 119.8(7) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 121.7(7) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
N6 C50 C51 122.7(6) . . ?
N6 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 119.9(7) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 117.2(6) . . ?
C51 C52 C61 121.4(6) . . ?
C53 C52 C61 121.3(6) . . ?
C54 C53 C52 120.7(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
N6 C54 C53 120.4(6) . . ?
N6 C54 C55 114.1(6) . . ?
C53 C54 C55 125.4(6) . . ?
C56 C55 C60 120.6(6) . . ?
C56 C55 C54 124.6(6) . . ?
C60 C55 C54 114.7(6) . . ?
C55 C56 C57 121.8(7) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 116.9(6) . . ?
C56 C57 C67 121.5(7) . . ?
C58 C57 C67 121.6(6) . . ?
C59 C58 C57 121.8(7) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 121.6(7) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C55 117.3(6) . . ?
C59 C60 Pd2 128.5(5) . . ?
C55 C60 Pd2 114.1(5) . . ?
C62 C61 C66 117.2(7) . . ?
C62 C61 C52 122.5(7) . . ?
C66 C61 C52 120.2(6) . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.2(8) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.6(8) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 119.2(8) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C65 C66 C61 121.8(7) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C72 C67 C68 118.1(7) . . ?
C72 C67 C57 121.1(7) . . ?
C68 C67 C57 120.8(7) . . ?
C67 C68 C69 120.9(8) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 119.6(8) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C71 C70 C69 120.4(8) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 120.1(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.9(8) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?

_refine_diff_density_max         2.085
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.158



# start Validation Reply Form
_vrf_CELLZ01_mo_CHEM0818_sq      
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: This is due to the highly disordered dichloroethane solvent 
molecule in the crystal lattice were treated with PLATON/SQUEEZE. 
Detailed description is provided in the "refine_special_details" section.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0559_sq
_database_code_depnum_ccdc_archive 'CCDC 2353067'
loop_
_audit_author_name
_audit_author_address
'Minying Xue'
;University of Hong Kong
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H70 N6 Pt2'
_chemical_formula_sum            'C80 H98 N6 Pt2'
_chemical_formula_weight         1533.82
_chemical_melting_point          ?
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.465(14)
_cell_length_b                   19.390(13)
_cell_length_c                   20.394(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.86(2)
_cell_angle_gamma                90
_cell_volume                     6841(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0071
_cell_measurement_theta_min      2.4204
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70382
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.136
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7899
_reflns_number_total             12160
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12160
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+30.2902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          
;
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.003 -0.012      1592       411 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                            
There are two hexane solvent molecules co-crystallized in each asymmetric unit. 
The void volume and 
electron counts (102 e per AU) from PLATON/SQUEEZE are consistent 
with the presence of two hexane solvent molecules per 
asymmetric unit.
;
_olex2_refinement_description    
;
1. Shared sites
{C21, C21B}
2. Others
 Fixed Uiso: H1(0.052) H2(0.064) H4(0.049) H7(0.042) H9(0.05) H10(0.044)
 H13(0.094) H14(0.117) H15(0.102) H16(0.099) H17(0.076) H19(0.068) H20(0.087)
 H21(0.109) H22(0.102) H23(0.085) H19B(0.068) H20B(0.087) H21B(0.109)
 H22B(0.102) H23B(0.085) H24(0.053) H25(0.056) H27(0.051) H30(0.059) H32(0.057)
 H33(0.058) H36(0.066) H37(0.074) H38(0.077) H39(0.07) H40(0.058) H42(0.092)
 H43(0.123) H44(0.132) H45(0.125) H46(0.094) H48(0.066) H51A(0.1) H51B(0.1)
 H51C(0.1) H52A(0.114) H52B(0.114) H52C(0.114) H53A(0.131) H53B(0.131)
 H53C(0.131) H55A(0.135) H55B(0.135) H55C(0.135) H56A(0.131) H56B(0.131)
 H56C(0.131) H57A(0.138) H57B(0.138) H57C(0.138) H59(0.062) H62A(0.12)
 H62B(0.12) H62C(0.12) H63A(0.118) H63B(0.118) H63C(0.118) H64A(0.109)
 H64B(0.109) H64C(0.109) H66A(0.133) H66B(0.133) H66C(0.133) H67A(0.144)
 H67B(0.144) H67C(0.144) H68A(0.109) H68B(0.109) H68C(0.109)
 Fixed X: H1(0.212) H2(0.2634) H4(0.4297) H7(0.4772) H9(0.4651) H10(0.3503)
 H13(0.284) H14(0.3386) H15(0.4691) H16(0.5511) H17(0.4987) H19(0.5351)
 H20(0.6448) H21(0.7383) H22(0.722) H23(0.6122) H19B(0.5645) H20B(0.6746)
 H21B(0.7448) H22B(0.6818) H23B(0.5706) H24(0.2172) H25(0.2696) H27(0.4682)
 H30(0.5325) H32(0.5346) H33(0.4052) H36(0.3097) H37(0.3648) H38(0.4963)
 H39(0.5757) H40(0.5219) H42(0.6169) H43(0.7424) H44(0.8282) H45(0.7931)
 H46(0.6661) H48(-0.0041) H51A(0.103) H51B(0.137) H51C(0.0589) H52A(-0.06)
 H52B(-0.068) H52C(-0.0244) H53A(0.0002) H53B(0.0748) H53C(-0.0074)
 H55A(0.1993) H55B(0.1387) H55C(0.1424) H56A(-0.0311) H56B(0.0011) H56C(0.0005)
 H57A(0.0876) H57B(0.1477) H57C(0.0572) H59(0.18) H62A(0.2433) H62B(0.2074)
 H62C(0.1654) H63A(0.0475) H63B(0.0872) H63C(0.0403) H64A(0.0955) H64B(0.0941)
 H64C(0.1722) H66A(0.2912) H66B(0.3325) H66C(0.3579) H67A(0.1649) H67B(0.1377)
 H67C(0.1923) H68A(0.2925) H68B(0.2459) H68C(0.3323)
 Fixed Y: H1(0.571) H2(0.6614) H4(0.6833) H7(0.6409) H9(0.4838) H10(0.4496)
 H13(0.7867) H14(0.8819) H15(0.8929) H16(0.8084) H17(0.7141) H19(0.6912)
 H20(0.7294) H21(0.6501) H22(0.5325) H23(0.4943) H19B(0.6828) H20B(0.7224)
 H21B(0.646) H22B(0.5468) H23B(0.5063) H24(0.4387) H25(0.4747) H27(0.3772)
 H30(0.3232) H32(0.3027) H33(0.3321) H36(0.4662) H37(0.5112) H38(0.5298)
 H39(0.5006) H40(0.4568) H42(0.229) H43(0.1897) H44(0.2122) H45(0.2816)
 H46(0.3287) H48(0.4351) H51A(0.586) H51B(0.6217) H51C(0.65) H52A(0.5895)
 H52B(0.5174) H52C(0.5209) H53A(0.6382) H53B(0.6018) H53C(0.564) H55A(0.2942)
 H55B(0.2426) H55C(0.3214) H56A(0.3115) H56B(0.331) H56C(0.2523) H57A(0.2119)
 H57B(0.2633) H57C(0.2707) H59(0.315) H62A(0.517) H62B(0.5479) H62C(0.5614)
 H63A(0.5184) H63B(0.4943) H63C(0.4399) H64A(0.4706) H64B(0.3937) H64C(0.4245)
 H66A(0.2259) H66B(0.17) H66C(0.2493) H67A(0.1967) H67B(0.1993) H67C(0.138)
 H68A(0.1557) H68B(0.2155) H68C(0.2291)
 Fixed Z: H1(0.3484) H2(0.4154) H4(0.2984) H7(0.2121) H9(0.0816) H10(0.1147)
 H13(0.416) H14(0.4747) H15(0.4997) H16(0.4674) H17(0.4058) H19(0.1304)
 H20(0.0869) H21(0.0634) H22(0.0834) H23(0.1269) H19B(0.1685) H20B(0.1259)
 H21B(0.0738) H22B(0.0212) H23B(0.063) H24(0.405) H25(0.5094) H27(0.4863)
 H30(0.4131) H32(0.2171) H33(0.1976) H36(0.6146) H37(0.7157) H38(0.7383)
 H39(0.6597) H40(0.5575) H42(0.4135) H43(0.4346) H44(0.3625) H45(0.2691)
 H46(0.2519) H48(0.3192) H51A(0.1839) H51B(0.2524) H51C(0.2111) H52A(0.2034)
 H52B(0.24) H52C(0.176) H53A(0.314) H53B(0.3537) H53C(0.347) H55A(0.3838)
 H55B(0.4098) H55C(0.4334) H56A(0.3189) H56B(0.3938) H56C(0.3702) H57A(0.2951)
 H57B(0.2681) H57C(0.2429) H59(0.0424) H62A(0.0319) H62B(0.0938) H62C(0.0201)
 H63A(0.0563) H63B(0.128) H63C(0.0789) H64A(-0.0444) H64B(-0.0163) H64C(-
 0.0371) H66A(0.0521) H66B(0.1028) H66C(0.1095) H67A(0.0719) H67B(0.1437)
 H67C(0.1252) H68A(0.2127) H68B(0.244) H68C(0.2294)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.24729(2) 0.49926(2) 0.22060(2) 0.03573(9) Uani 1 1 d . . . . .
Pt2 Pt 0.27724(2) 0.36795(2) 0.28706(2) 0.03644(9) Uani 1 1 d . . . . .
N1 N 0.2854(4) 0.5762(3) 0.2815(3) 0.0441(16) Uani 1 1 d . . . . .
N2 N 0.3116(4) 0.3896(3) 0.3819(3) 0.0436(16) Uani 1 1 d . . . . .
N3 N 0.1517(4) 0.4696(3) 0.2671(3) 0.0418(15) Uani 1 1 d . . . . .
N4 N 0.1626(3) 0.4027(3) 0.2894(3) 0.0378(15) Uani 1 1 d . . . . .
N5 N 0.2205(3) 0.4175(3) 0.1588(3) 0.0406(15) Uani 1 1 d . . . . .
N6 N 0.2458(3) 0.3557(3) 0.1863(3) 0.0442(16) Uani 1 1 d . . . . .
C1 C 0.2557(5) 0.5951(4) 0.3371(4) 0.043(2) Uani 1 1 d . . . . .
H1 H 0.2120 0.5710 0.3484 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2868(5) 0.6485(4) 0.3779(4) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.2634 0.6614 0.4154 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3526(5) 0.6829(3) 0.3634(4) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.3840(5) 0.6616(3) 0.3086(3) 0.0406(19) Uani 1 1 d . . . . .
H4 H 0.4297 0.6833 0.2984 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3508(4) 0.6089(3) 0.2677(4) 0.0365(18) Uani 1 1 d . . . . .
C6 C 0.3832(4) 0.5802(3) 0.2118(3) 0.0323(17) Uani 1 1 d . . . . .
C7 C 0.4518(4) 0.6014(3) 0.1920(3) 0.0352(17) Uani 1 1 d . . . . .
H7 H 0.4772 0.6409 0.2121 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4848(4) 0.5668(3) 0.1436(3) 0.0349(17) Uani 1 1 d . . . . .
C9 C 0.4446(4) 0.5091(3) 0.1151(3) 0.0413(18) Uani 1 1 d . . . . .
H9 H 0.4651 0.4838 0.0816 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3760(4) 0.4890(3) 0.1349(3) 0.0368(18) Uani 1 1 d . . . . .
H10 H 0.3503 0.4496 0.1147 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3429(4) 0.5236(3) 0.1832(3) 0.0298(16) Uani 1 1 d . . . . .
C12 C 0.3868(6) 0.7410(4) 0.4044(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.3385(7) 0.7910(4) 0.4255(5) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.2840 0.7867 0.4160 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3713(9) 0.8473(5) 0.4608(6) 0.097(4) Uani 1 1 d . . . . .
H14 H 0.3386 0.8819 0.4747 0.117 Uiso 1 1 calc R U . . .
C15 C 0.4481(9) 0.8538(5) 0.4756(5) 0.085(4) Uani 1 1 d . . . . .
H15 H 0.4691 0.8929 0.4997 0.102 Uiso 1 1 calc R U . . .
C16 C 0.4967(7) 0.8042(5) 0.4561(5) 0.082(3) Uani 1 1 d . . . . .
H16 H 0.5511 0.8084 0.4674 0.099 Uiso 1 1 calc R U . . .
C17 C 0.4654(6) 0.7481(4) 0.4200(4) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.4987 0.7141 0.4058 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5633(8) 0.5892(10) 0.1327(8) 0.056(2) Uani 0.369(15) 1 d G U P A 1
C19 C 0.5730(8) 0.6590(9) 0.1209(10) 0.057(2) Uani 0.369(15) 1 d G U P A 1
H19 H 0.5351 0.6912 0.1304 0.068 Uiso 0.369(15) 1 calc R U P A 1
C20 C 0.6382(9) 0.6817(5) 0.0950(10) 0.072(2) Uani 0.369(15) 1 d G U P A 1
H20 H 0.6448 0.7294 0.0869 0.087 Uiso 0.369(15) 1 calc R U P A 1
C21 C 0.6937(5) 0.6345(5) 0.0811(5) 0.090(2) Uani 0.369(15) 1 d G U P A 1
H21 H 0.7383 0.6501 0.0634 0.109 Uiso 0.369(15) 1 calc R U P A 1
C22 C 0.6841(9) 0.5647(5) 0.0929(10) 0.085(3) Uani 0.369(15) 1 d G U P A 1
H22 H 0.7220 0.5325 0.0834 0.102 Uiso 0.369(15) 1 calc R U P A 1
C23 C 0.6189(11) 0.5420(6) 0.1188(12) 0.071(2) Uani 0.369(15) 1 d G U P A 1
H23 H 0.6122 0.4943 0.1269 0.085 Uiso 0.369(15) 1 calc R U P A 1
C18B C 0.5569(5) 0.5910(6) 0.1194(6) 0.056(2) Uani 0.631(15) 1 d G . P A 2
C19B C 0.5887(6) 0.6546(6) 0.1393(5) 0.057(2) Uani 0.631(15) 1 d G . P A 2
H19B H 0.5645 0.6828 0.1685 0.068 Uiso 0.631(15) 1 calc R U P A 2
C20B C 0.6558(7) 0.6770(5) 0.1164(7) 0.072(2) Uani 0.631(15) 1 d G . P A 2
H20B H 0.6746 0.7224 0.1259 0.087 Uiso 0.631(15) 1 calc R U P A 2
C21B C 0.6937(5) 0.6345(5) 0.0811(5) 0.090(2) Uani 0.631(15) 1 d G . P A 2
H21B H 0.7448 0.6460 0.0738 0.109 Uiso 0.631(15) 1 calc R U P A 2
C22B C 0.6595(7) 0.5721(6) 0.0537(8) 0.085(3) Uani 0.631(15) 1 d G . P A 2
H22B H 0.6818 0.5468 0.0212 0.102 Uiso 0.631(15) 1 calc R U P A 2
C23B C 0.5923(7) 0.5497(5) 0.0766(7) 0.071(2) Uani 0.631(15) 1 d G . P A 2
H23B H 0.5706 0.5063 0.0630 0.085 Uiso 0.631(15) 1 calc R U P A 2
C24 C 0.2692(4) 0.4270(4) 0.4213(4) 0.0442(19) Uani 1 1 d . . . . .
H24 H 0.2172 0.4387 0.4050 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3002(5) 0.4480(4) 0.4837(4) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.2696 0.4747 0.5094 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3754(4) 0.4308(3) 0.5100(4) 0.0407(19) Uani 1 1 d . . . . .
C27 C 0.4173(5) 0.3916(3) 0.4696(4) 0.0421(19) Uani 1 1 d . . . . .
H27 H 0.4682 0.3772 0.4863 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3861(4) 0.3735(3) 0.4062(4) 0.0375(17) Uani 1 1 d . . . . .
C29 C 0.4285(4) 0.3441(3) 0.3565(4) 0.0382(18) Uani 1 1 d . . . . .
C30 C 0.5070(5) 0.3246(4) 0.3689(4) 0.050(2) Uani 1 1 d . . . . .
H30 H 0.5325 0.3232 0.4131 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5473(4) 0.3076(4) 0.3173(4) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.5078(5) 0.3120(3) 0.2537(4) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.5346 0.3027 0.2171 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4301(5) 0.3296(4) 0.2419(4) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.4052 0.3321 0.1976 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3884(4) 0.3434(3) 0.2927(4) 0.0331(17) Uani 1 1 d . . . . .
C35 C 0.4104(5) 0.4571(4) 0.5750(4) 0.047(2) Uani 1 1 d . . . . .
C36 C 0.3640(5) 0.4734(4) 0.6231(4) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.3097 0.4662 0.6146 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3969(6) 0.5001(4) 0.6833(4) 0.062(2) Uani 1 1 d . . . . .
H37 H 0.3648 0.5112 0.7157 0.074 Uiso 1 1 calc R U . . .
C38 C 0.4746(7) 0.5109(4) 0.6969(5) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.4963 0.5298 0.7383 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5214(6) 0.4941(4) 0.6503(5) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.5757 0.5006 0.6597 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4892(5) 0.4678(4) 0.5896(4) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.5219 0.4568 0.5575 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6289(5) 0.2826(4) 0.3313(5) 0.055(2) Uani 1 1 d . . . . .
C42 C 0.6526(5) 0.2412(5) 0.3843(6) 0.077(3) Uani 1 1 d . . . . .
H42 H 0.6169 0.2290 0.4135 0.092 Uiso 1 1 calc R U . . .
C43 C 0.7268(7) 0.2167(6) 0.3963(7) 0.103(4) Uani 1 1 d . . . . .
H43 H 0.7424 0.1897 0.4346 0.123 Uiso 1 1 calc R U . . .
C44 C 0.7775(7) 0.2308(7) 0.3543(8) 0.110(5) Uani 1 1 d . . . . .
H44 H 0.8282 0.2122 0.3625 0.132 Uiso 1 1 calc R U . . .
C45 C 0.7572(6) 0.2719(7) 0.2989(7) 0.104(4) Uani 1 1 d . . . . .
H45 H 0.7931 0.2816 0.2691 0.125 Uiso 1 1 calc R U . . .
C46 C 0.6813(6) 0.2990(5) 0.2884(5) 0.078(3) Uani 1 1 d . . . . .
H46 H 0.6661 0.3287 0.2519 0.094 Uiso 1 1 calc R U . . .
C47 C 0.0810(5) 0.4897(4) 0.2777(4) 0.050(2) Uani 1 1 d . . . . .
C48 C 0.0462(5) 0.4352(4) 0.3065(4) 0.055(2) Uani 1 1 d . . . . .
H48 H -0.0041 0.4351 0.3192 0.066 Uiso 1 1 calc R U . . .
C49 C 0.0981(4) 0.3813(4) 0.3132(4) 0.0438(19) Uani 1 1 d . . . . .
C50 C 0.0428(5) 0.5592(4) 0.2607(4) 0.058(2) Uani 1 1 d . . . . .
C51 C 0.0896(5) 0.6086(4) 0.2237(5) 0.067(3) Uani 1 1 d . . . . .
H51A H 0.1030 0.5860 0.1839 0.100 Uiso 1 1 calc R U . . .
H51B H 0.1370 0.6217 0.2524 0.100 Uiso 1 1 calc R U . . .
H51C H 0.0589 0.6500 0.2111 0.100 Uiso 1 1 calc R U . . .
C52 C -0.0345(5) 0.5455(5) 0.2159(5) 0.076(3) Uani 1 1 d . . . . .
H52A H -0.0600 0.5895 0.2034 0.114 Uiso 1 1 calc R U . . .
H52B H -0.0680 0.5174 0.2400 0.114 Uiso 1 1 calc R U . . .
H52C H -0.0244 0.5209 0.1760 0.114 Uiso 1 1 calc R U . . .
C53 C 0.0261(6) 0.5939(5) 0.3246(5) 0.087(3) Uani 1 1 d . . . . .
H53A H 0.0002 0.6382 0.3140 0.131 Uiso 1 1 calc R U . . .
H53B H 0.0748 0.6018 0.3537 0.131 Uiso 1 1 calc R U . . .
H53C H -0.0074 0.5640 0.3470 0.131 Uiso 1 1 calc R U . . .
C54 C 0.0879(5) 0.3091(4) 0.3380(5) 0.068(2) Uani 1 1 d . U . . .
C55 C 0.1473(6) 0.2902(5) 0.3964(5) 0.090(3) Uani 1 1 d . U . . .
H55A H 0.1993 0.2942 0.3838 0.135 Uiso 1 1 calc R U . . .
H55B H 0.1387 0.2426 0.4098 0.135 Uiso 1 1 calc R U . . .
H55C H 0.1424 0.3214 0.4334 0.135 Uiso 1 1 calc R U . . .
C56 C 0.0075(6) 0.3002(5) 0.3569(6) 0.087(3) Uani 1 1 d . U . . .
H56A H -0.0311 0.3115 0.3189 0.131 Uiso 1 1 calc R U . . .
H56B H 0.0011 0.3310 0.3938 0.131 Uiso 1 1 calc R U . . .
H56C H 0.0005 0.2523 0.3702 0.131 Uiso 1 1 calc R U . . .
C57 C 0.0958(6) 0.2592(5) 0.2809(5) 0.092(3) Uani 1 1 d . U . . .
H57A H 0.0876 0.2119 0.2951 0.138 Uiso 1 1 calc R U . . .
H57B H 0.1477 0.2633 0.2681 0.138 Uiso 1 1 calc R U . . .
H57C H 0.0572 0.2707 0.2429 0.138 Uiso 1 1 calc R U . . .
C58 C 0.1900(4) 0.4064(4) 0.0954(4) 0.0429(19) Uani 1 1 d . . . . .
C59 C 0.1969(5) 0.3375(4) 0.0832(4) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.1800 0.3150 0.0424 0.062 Uiso 1 1 calc R U . . .
C60 C 0.2323(5) 0.3063(4) 0.1395(4) 0.045(2) Uani 1 1 d . . . . .
C61 C 0.1481(5) 0.4627(5) 0.0530(4) 0.056(2) Uani 1 1 d . . . . .
C62 C 0.1952(6) 0.5280(5) 0.0494(5) 0.080(3) Uani 1 1 d . . . . .
H62A H 0.2433 0.5170 0.0319 0.120 Uiso 1 1 calc R U . . .
H62B H 0.2074 0.5479 0.0938 0.120 Uiso 1 1 calc R U . . .
H62C H 0.1654 0.5614 0.0201 0.120 Uiso 1 1 calc R U . . .
C63 C 0.0741(6) 0.4804(5) 0.0816(5) 0.079(3) Uani 1 1 d . . . . .
H63A H 0.0475 0.5184 0.0563 0.118 Uiso 1 1 calc R U . . .
H63B H 0.0872 0.4943 0.1280 0.118 Uiso 1 1 calc R U . . .
H63C H 0.0403 0.4399 0.0789 0.118 Uiso 1 1 calc R U . . .
C64 C 0.1254(5) 0.4354(5) -0.0176(4) 0.072(3) Uani 1 1 d . . . . .
H64A H 0.0955 0.4706 -0.0444 0.109 Uiso 1 1 calc R U . . .
H64B H 0.0941 0.3937 -0.0163 0.109 Uiso 1 1 calc R U . . .
H64C H 0.1722 0.4245 -0.0371 0.109 Uiso 1 1 calc R U . . .
C65 C 0.2526(5) 0.2307(4) 0.1450(5) 0.064(3) Uani 1 1 d . . . . .
C66 C 0.3143(6) 0.2178(5) 0.0980(5) 0.088(3) Uani 1 1 d . . . . .
H66A H 0.2912 0.2259 0.0521 0.133 Uiso 1 1 calc R U . . .
H66B H 0.3325 0.1700 0.1028 0.133 Uiso 1 1 calc R U . . .
H66C H 0.3579 0.2493 0.1095 0.133 Uiso 1 1 calc R U . . .
C67 C 0.1802(6) 0.1872(5) 0.1191(6) 0.096(4) Uani 1 1 d . . . . .
H67A H 0.1649 0.1967 0.0719 0.144 Uiso 1 1 calc R U . . .
H67B H 0.1377 0.1993 0.1437 0.144 Uiso 1 1 calc R U . . .
H67C H 0.1923 0.1380 0.1252 0.144 Uiso 1 1 calc R U . . .
C68 C 0.2836(6) 0.2055(4) 0.2138(5) 0.073(3) Uani 1 1 d . . . . .
H68A H 0.2925 0.1557 0.2127 0.109 Uiso 1 1 calc R U . . .
H68B H 0.2459 0.2155 0.2440 0.109 Uiso 1 1 calc R U . . .
H68C H 0.3323 0.2291 0.2294 0.109 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
Pt1 Pt2 2.8982(17) . ?
Pt1 N1 1.996(6) . ?
Pt1 N3 2.109(6) . ?
Pt1 N5 2.040(6) . ?
Pt1 C11 1.986(7) . ?
Pt2 N2 1.990(6) . ?
Pt2 N4 2.119(6) . ?
Pt2 N6 2.067(7) . ?
Pt2 C34 1.986(7) . ?
N1 C1 1.361(9) . ?
N1 C5 1.369(9) . ?
N2 C24 1.373(9) . ?
N2 C28 1.362(9) . ?
N3 N4 1.380(8) . ?
N3 C47 1.341(9) . ?
N4 C49 1.352(9) . ?
N5 N6 1.372(8) . ?
N5 C58 1.347(9) . ?
N6 C60 1.349(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(11) . ?
C3 C4 1.373(10) . ?
C3 C12 1.479(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(10) . ?
C5 C6 1.451(9) . ?
C6 C7 1.380(9) . ?
C6 C11 1.388(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(9) . ?
C8 C9 1.403(9) . ?
C8 C18 1.484(12) . ?
C8 C18B 1.491(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) . ?
C12 C13 1.392(12) . ?
C12 C17 1.374(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.340(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.328(15) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.430(14) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(10) . ?
C26 C27 1.397(10) . ?
C26 C35 1.474(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(10) . ?
C28 C29 1.451(10) . ?
C29 C30 1.412(10) . ?
C29 C34 1.391(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(11) . ?
C31 C32 1.386(11) . ?
C31 C41 1.494(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(10) . ?
C35 C36 1.392(11) . ?
C35 C40 1.383(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(12) . ?
C41 C46 1.386(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.342(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(11) . ?
C47 C50 1.523(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(10) . ?
C49 C54 1.508(11) . ?
C50 C51 1.524(11) . ?
C50 C52 1.545(12) . ?
C50 C53 1.530(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.514(13) . ?
C54 C56 1.516(12) . ?
C54 C57 1.535(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.367(10) . ?
C58 C61 1.517(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.369(11) . ?
C60 C65 1.509(11) . ?
C61 C62 1.518(12) . ?
C61 C63 1.527(12) . ?
C61 C64 1.534(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.557(12) . ?
C65 C67 1.552(12) . ?
C65 C68 1.514(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 Pt2 110.02(18) . . ?
N1 Pt1 N3 98.2(3) . . ?
N1 Pt1 N5 173.8(3) . . ?
N3 Pt1 Pt2 69.72(16) . . ?
N5 Pt1 Pt2 67.55(18) . . ?
N5 Pt1 N3 86.4(2) . . ?
C11 Pt1 Pt2 106.34(18) . . ?
C11 Pt1 N1 80.5(3) . . ?
C11 Pt1 N3 175.2(2) . . ?
C11 Pt1 N5 94.7(3) . . ?
N2 Pt2 Pt1 106.28(17) . . ?
N2 Pt2 N4 94.1(2) . . ?
N2 Pt2 N6 173.9(2) . . ?
N4 Pt2 Pt1 67.71(16) . . ?
N6 Pt2 Pt1 68.28(16) . . ?
N6 Pt2 N4 86.3(2) . . ?
C34 Pt2 Pt1 110.49(19) . . ?
C34 Pt2 N2 80.3(3) . . ?
C34 Pt2 N4 173.5(3) . . ?
C34 Pt2 N6 98.9(3) . . ?
C1 N1 Pt1 125.9(5) . . ?
C1 N1 C5 118.0(6) . . ?
C5 N1 Pt1 115.9(5) . . ?
C24 N2 Pt2 124.4(5) . . ?
C28 N2 Pt2 116.8(5) . . ?
C28 N2 C24 118.2(6) . . ?
N4 N3 Pt1 108.8(4) . . ?
C47 N3 Pt1 142.7(5) . . ?
C47 N3 N4 108.0(6) . . ?
N3 N4 Pt2 112.3(4) . . ?
C49 N4 Pt2 138.4(5) . . ?
C49 N4 N3 108.8(6) . . ?
N6 N5 Pt1 113.1(4) . . ?
C58 N5 Pt1 138.2(5) . . ?
C58 N5 N6 108.4(6) . . ?
N5 N6 Pt2 109.5(4) . . ?
C60 N6 Pt2 141.4(5) . . ?
C60 N6 N5 108.3(6) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(7) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C12 121.7(7) . . ?
C4 C3 C2 117.4(7) . . ?
C4 C3 C12 120.9(7) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 120.5(6) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 125.2(7) . . ?
C7 C6 C5 124.3(6) . . ?
C7 C6 C11 121.5(6) . . ?
C11 C6 C5 113.9(6) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(6) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 116.7(7) . . ?
C7 C8 C18 116.6(9) . . ?
C7 C8 C18B 122.4(7) . . ?
C9 C8 C18 126.3(9) . . ?
C9 C8 C18B 120.8(7) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.5(6) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 Pt1 115.5(5) . . ?
C10 C11 Pt1 127.9(5) . . ?
C10 C11 C6 116.5(6) . . ?
C13 C12 C3 119.4(9) . . ?
C17 C12 C3 121.4(7) . . ?
C17 C12 C13 119.1(8) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(11) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(11) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(10) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(11) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 120.8(9) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C8 116.6(13) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 C8 121.5(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C19B C18B C8 120.3(7) . . ?
C19B C18B C23B 120.0 . . ?
C23B C18B C8 119.7(7) . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B C19B 119.7(6) . . ?
C21B C20B H20B 120.1 . . ?
C20B C21B H21B 119.2 . . ?
C20B C21B C22B 121.6(10) . . ?
C22B C21B H21B 119.2 . . ?
C21B C22B H22B 121.3 . . ?
C23B C22B C21B 117.4(6) . . ?
C23B C22B H22B 121.3 . . ?
C18B C23B H23B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
N2 C24 H24 119.2 . . ?
N2 C24 C25 121.5(7) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(7) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 116.6(7) . . ?
C25 C26 C35 121.2(7) . . ?
C27 C26 C35 122.1(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27 119.4 . . ?
N2 C28 C27 121.2(7) . . ?
N2 C28 C29 112.9(6) . . ?
C27 C28 C29 125.5(7) . . ?
C30 C29 C28 123.9(7) . . ?
C34 C29 C28 114.6(6) . . ?
C34 C29 C30 121.2(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(8) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 117.2(7) . . ?
C30 C31 C41 120.2(8) . . ?
C32 C31 C41 122.6(8) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(8) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 Pt2 114.6(5) . . ?
C33 C34 Pt2 128.2(6) . . ?
C33 C34 C29 117.1(7) . . ?
C36 C35 C26 120.2(8) . . ?
C40 C35 C26 121.6(8) . . ?
C40 C35 C36 118.2(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(9) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(9) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(8) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(9) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 121.2(8) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C31 121.4(8) . . ?
C42 C41 C46 118.6(9) . . ?
C46 C41 C31 119.9(9) . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(11) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(13) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(12) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(11) . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 120.3(11) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N3 C47 C48 108.2(7) . . ?
N3 C47 C50 127.3(7) . . ?
C48 C47 C50 124.5(7) . . ?
C47 C48 H48 126.3 . . ?
C49 C48 C47 107.4(7) . . ?
C49 C48 H48 126.3 . . ?
N4 C49 C48 107.6(7) . . ?
N4 C49 C54 123.1(7) . . ?
C48 C49 C54 129.2(7) . . ?
C47 C50 C51 114.9(7) . . ?
C47 C50 C52 107.6(7) . . ?
C47 C50 C53 108.8(7) . . ?
C51 C50 C52 107.5(7) . . ?
C51 C50 C53 108.8(8) . . ?
C53 C50 C52 109.1(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 C55 112.9(8) . . ?
C49 C54 C56 110.3(8) . . ?
C49 C54 C57 107.7(8) . . ?
C55 C54 C56 109.3(9) . . ?
C55 C54 C57 108.7(9) . . ?
C56 C54 C57 107.7(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 C59 107.3(7) . . ?
N5 C58 C61 121.9(7) . . ?
C59 C58 C61 130.4(8) . . ?
C58 C59 H59 125.7 . . ?
C58 C59 C60 108.7(7) . . ?
C60 C59 H59 125.7 . . ?
N6 C60 C59 107.2(7) . . ?
N6 C60 C65 128.3(8) . . ?
C59 C60 C65 124.5(7) . . ?
C58 C61 C62 113.9(7) . . ?
C58 C61 C63 108.2(7) . . ?
C58 C61 C64 109.2(7) . . ?
C62 C61 C63 108.9(8) . . ?
C62 C61 C64 108.3(8) . . ?
C63 C61 C64 108.3(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C65 C66 106.6(7) . . ?
C60 C65 C67 109.3(8) . . ?
C60 C65 C68 115.6(7) . . ?
C67 C65 C66 107.6(8) . . ?
C68 C65 C66 109.2(8) . . ?
C68 C65 C67 108.2(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_CHEMW03_mo_CHEM0559_sq      
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: This is due to the PLATON/SQUEEZE treatment of the 
highly disordered hexane solvent molecules 
at the special position. Description is 
provided in the "refine_special_details" section.
;
####################################################################### 
# 
# 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_ga_CHEM0872
_database_code_depnum_ccdc_archive 'CCDC 2018758'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H42 N10 Pd2'
_chemical_formula_sum            'C52 H42 N10 Pd2'
_chemical_formula_weight         1019.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.9715(11)
_cell_length_b                   17.5055(10)
_cell_length_c                   13.1183(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.737(3)
_cell_angle_gamma                90
_cell_volume                     4316.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1559
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      63.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    4.820
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1509
_exptl_absorpt_correction_T_max  0.2666
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            17688
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.092
_diffrn_reflns_theta_max         63.697
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5304
_reflns_number_gt                4273
_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       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0464P)²+7.9316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5304
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Pd1 Pd 0.51233(2) 0.28831(2) 0.36370(2) 0.02425(9) Uani 1 1 d . . . . .
N1 N 0.40264(16) 0.42128(18) 0.3314(2) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.51523(16) 0.45039(19) 0.3834(2) 0.0296(6) Uani 1 1 d . . . . .
N3 N 0.50580(19) 0.5898(2) 0.3729(3) 0.0357(7) Uani 1 1 d . . . . .
N4 N 0.57032(16) 0.18969(18) 0.3588(2) 0.0268(6) Uani 1 1 d . . . . .
N5 N 0.58014(16) 0.21547(18) 0.1893(2) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.46818(19) 0.3906(2) 0.3610(3) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.4071(2) 0.5010(2) 0.3303(3) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.3560(2) 0.5578(2) 0.3010(3) 0.0352(8) Uani 1 1 d . . . . .
H3 H 0.306492 0.547147 0.277557 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3828(2) 0.6318(3) 0.3084(3) 0.0405(9) Uani 1 1 d . . . . .
H4 H 0.350927 0.673815 0.288908 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4559(2) 0.6447(2) 0.3442(3) 0.0393(9) Uani 1 1 d . . . . .
H5 H 0.471620 0.696191 0.348593 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4787(2) 0.5195(2) 0.3639(3) 0.0304(7) Uani 1 1 d . . . . .
C7 C 0.3361(2) 0.3793(2) 0.3032(4) 0.0377(9) Uani 1 1 d . . . . .
H7A H 0.298234 0.409084 0.251304 0.057 Uiso 1 1 calc R U . . .
H7B H 0.324039 0.370267 0.368646 0.057 Uiso 1 1 calc R U . . .
H7C H 0.341271 0.330235 0.270648 0.057 Uiso 1 1 calc R U . . .
C8 C 0.58856(18) 0.4320(2) 0.4183(3) 0.0266(7) Uani 1 1 d . . . . .
C9 C 0.6424(2) 0.4860(2) 0.4489(3) 0.0353(8) Uani 1 1 d . . . . .
H9 H 0.631715 0.539080 0.444113 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7126(2) 0.4604(3) 0.4870(3) 0.0395(9) Uani 1 1 d . . . . .
H10 H 0.750672 0.496079 0.509438 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7266(2) 0.3827(3) 0.4921(3) 0.0398(9) Uani 1 1 d . . . . .
H11 H 0.774455 0.365261 0.519347 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6711(2) 0.3294(3) 0.4574(3) 0.0361(8) Uani 1 1 d . . . . .
H12 H 0.681981 0.276397 0.460295 0.043 Uiso 1 1 calc R U . . .
C13 C 0.60025(19) 0.3527(2) 0.4187(3) 0.0283(7) Uani 1 1 d . . . . .
C14 C 0.59443(18) 0.1752(2) 0.2791(3) 0.0261(7) Uani 1 1 d . . . . .
H14 H 0.624662 0.132068 0.286868 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58268(19) 0.1356(2) 0.4434(3) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.5997(2) 0.1614(3) 0.5494(3) 0.0405(9) Uani 1 1 d . . . . .
H16 H 0.601926 0.214727 0.563453 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6133(3) 0.1107(3) 0.6342(4) 0.0515(12) Uani 1 1 d . . . . .
H17 H 0.625131 0.129238 0.706214 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6099(3) 0.0332(3) 0.6149(5) 0.0614(15) Uani 1 1 d . . . . .
H18 H 0.619894 -0.001691 0.673671 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5921(3) 0.0063(3) 0.5106(4) 0.0523(12) Uani 1 1 d . . . . .
H19 H 0.589612 -0.047201 0.497551 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5776(2) 0.0571(2) 0.4239(4) 0.0376(9) Uani 1 1 d . . . . .
H20 H 0.564376 0.038298 0.351890 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6179(2) 0.1986(2) 0.1185(3) 0.0296(7) Uani 1 1 d . . . . .
C22 C 0.6873(2) 0.1705(2) 0.1516(3) 0.0357(8) Uani 1 1 d . . . . .
H22 H 0.711789 0.160837 0.226176 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7212(2) 0.1564(3) 0.0762(4) 0.0405(10) Uani 1 1 d . . . . .
H23 H 0.767885 0.135659 0.099944 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6881(3) 0.1719(3) -0.0317(4) 0.0470(11) Uani 1 1 d . . . . .
H24 H 0.711482 0.162297 -0.082506 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6200(3) 0.2018(3) -0.0651(4) 0.0515(13) Uani 1 1 d . . . . .
H25 H 0.596892 0.213983 -0.139344 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5853(2) 0.2143(3) 0.0088(3) 0.0437(11) Uani 1 1 d . . . . .
H26 H 0.538208 0.233890 -0.016013 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.992(4) . ?
Pd1 C13 2.005(4) . ?
Pd1 N4 2.092(3) . ?
Pd1 N5 2.157(3) 2_655 ?
Pd1 Pd1 2.8547(5) 2_655 ?
N1 C1 1.345(5) . ?
N1 C2 1.398(5) . ?
N1 C7 1.452(5) . ?
N2 C1 1.370(5) . ?
N2 C6 1.392(5) . ?
N2 C8 1.416(4) . ?
N3 C6 1.333(5) . ?
N3 C5 1.344(5) . ?
N4 C14 1.315(4) . ?
N4 C15 1.415(5) . ?
N5 C14 1.319(4) . ?
N5 C21 1.411(5) . ?
C2 C3 1.382(5) . ?
C2 C6 1.385(5) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.385(5) . ?
C8 C13 1.407(5) . ?
C9 C10 1.395(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 C20 1.396(6) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(5) . ?
C21 C22 1.395(5) . ?
C22 C23 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 C13 80.17(15) . . ?
C1 Pd1 N4 171.16(13) . . ?
C13 Pd1 N4 92.78(14) . . ?
C1 Pd1 N5 101.55(13) . 2_655 ?
C13 Pd1 N5 177.38(13) . 2_655 ?
N4 Pd1 N5 85.69(12) . 2_655 ?
C1 Pd1 Pd1 93.58(10) . 2_655 ?
C13 Pd1 Pd1 101.36(10) . 2_655 ?
N4 Pd1 Pd1 82.53(8) . 2_655 ?
N5 Pd1 Pd1 80.57(8) 2_655 2_655 ?
C1 N1 C2 110.0(3) . . ?
C1 N1 C7 126.1(3) . . ?
C2 N1 C7 123.9(3) . . ?
C1 N2 C6 110.2(3) . . ?
C1 N2 C8 117.1(3) . . ?
C6 N2 C8 132.7(3) . . ?
C6 N3 C5 113.2(4) . . ?
C14 N4 C15 118.7(3) . . ?
C14 N4 Pd1 122.6(2) . . ?
C15 N4 Pd1 118.7(2) . . ?
C14 N5 C21 118.3(3) . . ?
C14 N5 Pd1 120.5(2) . 2_655 ?
C21 N5 Pd1 120.0(2) . 2_655 ?
N1 C1 N2 106.7(3) . . ?
N1 C1 Pd1 138.2(3) . . ?
N2 C1 Pd1 114.5(3) . . ?
C3 C2 C6 120.3(4) . . ?
C3 C2 N1 132.6(4) . . ?
C6 C2 N1 107.0(3) . . ?
C2 C3 C4 114.8(4) . . ?
C2 C3 H3 122.6 . . ?
C4 C3 H3 122.6 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N3 C5 C4 124.9(4) . . ?
N3 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
N3 C6 C2 126.1(4) . . ?
N3 C6 N2 127.9(4) . . ?
C2 C6 N2 106.0(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 124.1(4) . . ?
C9 C8 N2 123.7(4) . . ?
C13 C8 N2 112.2(3) . . ?
C8 C9 C10 118.2(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 115.9(3) . . ?
C12 C13 Pd1 128.6(3) . . ?
C8 C13 Pd1 115.4(3) . . ?
N4 C14 N5 125.4(3) . . ?
N4 C14 H14 117.3 . . ?
N5 C14 H14 117.3 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 N4 119.1(4) . . ?
C20 C15 N4 122.2(4) . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C26 C21 C22 117.3(4) . . ?
C26 C21 N5 118.2(3) . . ?
C22 C21 N5 124.4(3) . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.130

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0929_sq
_database_code_depnum_ccdc_archive 'CCDC 2053114'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H38 N6 Pd2, C H2 Cl2, C6 H14'
_chemical_formula_sum            'C59 H54 Cl2 N6 Pd2'
_chemical_formula_weight         1130.78

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   12.4062(18)
_cell_length_b                   12.6181(18)
_cell_length_c                   19.276(3)
_cell_angle_alpha                102.182(4)
_cell_angle_beta                 95.522(4)
_cell_angle_gamma                118.581(3)
_cell_volume                     2520.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.37

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            77554
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         32.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             34140
_reflns_number_gt                17124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.988

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_refine_special_details          
;
 Refined as a 2-component inversion twin.

 There are two hexane solvent molecules co-crystallized with the 
metal complex in the unit cell. The 
molecules are disordered and refinement of their coordinates was unstable. 
The electron counts (118 e per unit cell) 
from PLATON/SQUEEZE are consistent 
with the presence of two hexane molecule in the unit cell.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         34140
_refine_ls_number_parameters     1112
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.003
_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 0.4020(2) 0.5269(2) 0.31439(13) 0.0313(4) Uani 1 1 d . . . . .
Pd2 Pd 0.4749(2) 0.4980(2) 0.48106(12) 0.0297(4) Uani 1 1 d . . . . .
Pd3 Pd 0.6581(2) 0.4626(2) 0.93713(13) 0.0302(4) Uani 1 1 d . . . . .
Pd4 Pd 0.5851(2) 0.4913(2) 0.77032(13) 0.0310(4) Uani 1 1 d . . . . .
N1_1 N 0.2717(5) 0.5690(6) 0.2878(6) 0.032(4) Uani 1 1 d D . . . .
C1_1 C 0.1457(6) 0.5061(8) 0.2894(7) 0.037(5) Uani 1 1 d D . . . .
H1_1 H 0.113107 0.431966 0.304684 0.044 Uiso 1 1 calc R U . . .
C2_1 C 0.0648(6) 0.5473(7) 0.2697(6) 0.040(4) Uani 1 1 d D . . . .
H2_1 H -0.019859 0.502486 0.274339 0.048 Uiso 1 1 calc R U . . .
C3_1 C 0.1007(5) 0.6464(6) 0.2446(5) 0.034(5) Uani 1 1 d D . . . .
C4_1 C 0.2286(5) 0.7165(7) 0.2449(6) 0.028(4) Uani 1 1 d D . . . .
H4_1 H 0.259250 0.791250 0.230283 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.3110(5) 0.6786(7) 0.2660(6) 0.034(5) Uani 1 1 d D . . . .
C6_1 C 0.4460(5) 0.7410(7) 0.2661(6) 0.029(5) Uani 1 1 d D . . . .
C7_1 C 0.5063(5) 0.8482(8) 0.2445(6) 0.030(4) Uani 1 1 d D . . . .
H7_1 H 0.458408 0.880747 0.226000 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.6364(5) 0.9105(6) 0.2489(5) 0.028(4) Uani 1 1 d D . . . .
C9_1 C 0.7031(6) 0.8567(7) 0.2780(6) 0.040(5) Uani 1 1 d D . . . .
H9_1 H 0.791724 0.895685 0.283029 0.048 Uiso 1 1 calc R U . . .
C10_1 C 0.6391(5) 0.7491(8) 0.2985(7) 0.037(5) Uani 1 1 d D . . . .
H10_1 H 0.684107 0.715066 0.318518 0.045 Uiso 1 1 calc R U . . .
C11_1 C 0.5121(5) 0.6909(8) 0.2904(7) 0.030(4) Uani 1 1 d D . . . .
C12_1 C 0.0123(3) 0.6802(4) 0.2122(4) 0.031(3) Uani 1 1 d D U . . .
C13_1 C -0.1057(6) 0.5855(4) 0.1692(6) 0.050(4) Uani 1 1 d D U . . .
H13_1 H -0.131197 0.499361 0.162621 0.060 Uiso 1 1 calc R U . . .
C14_1 C -0.1865(7) 0.6168(5) 0.1360(7) 0.056(4) Uani 1 1 d D U . . .
H14_1 H -0.264619 0.552229 0.103889 0.068 Uiso 1 1 calc R U . . .
C15_1 C -0.1528(6) 0.7426(6) 0.1497(6) 0.045(4) Uani 1 1 d D U . . .
H15_1 H -0.210554 0.763780 0.129974 0.054 Uiso 1 1 calc R U . . .
C16_1 C -0.0346(7) 0.8374(4) 0.1923(7) 0.042(4) Uani 1 1 d D U . . .
H16_1 H -0.010956 0.923500 0.201152 0.051 Uiso 1 1 calc R U . . .
C17_1 C 0.0491(6) 0.8062(4) 0.2219(7) 0.041(4) Uani 1 1 d D U . . .
H17_1 H 0.131594 0.870952 0.248813 0.050 Uiso 1 1 calc R U . . .
C18_1 C 0.7047(4) 1.0257(5) 0.2250(4) 0.033(5) Uani 1 1 d D . . . .
C19_1 C 0.6542(6) 1.1025(6) 0.2224(6) 0.035(3) Uani 1 1 d D . . . .
H19_1 H 0.577496 1.082864 0.237025 0.042 Uiso 1 1 calc R U . . .
C20_1 C 0.7159(7) 1.2082(7) 0.1983(7) 0.047(4) Uani 1 1 d D . . . .
H20_1 H 0.680406 1.259658 0.195458 0.056 Uiso 1 1 calc R U . . .
C21_1 C 0.8295(7) 1.2385(7) 0.1783(6) 0.043(5) Uani 1 1 d D . . . .
H21_1 H 0.870454 1.309212 0.160463 0.052 Uiso 1 1 calc R U . . .
C22_1 C 0.8832(6) 1.1653(7) 0.1846(6) 0.059(6) Uani 1 1 d D . . . .
H22_1 H 0.962659 1.188087 0.172964 0.070 Uiso 1 1 calc R U . . .
C23_1 C 0.8207(5) 1.0588(6) 0.2078(6) 0.042(5) Uani 1 1 d D . . . .
H23_1 H 0.857333 1.008622 0.211904 0.050 Uiso 1 1 calc R U . . .
N1_2 N 0.3880(5) 0.5240(9) 0.5580(4) 0.035(4) Uani 1 1 d D . . . .
C1_2 C 0.2607(6) 0.4588(11) 0.5565(5) 0.042(5) Uani 1 1 d D . . . .
H1_2 H 0.205161 0.389443 0.514967 0.050 Uiso 1 1 calc R U . . .
C2_2 C 0.2111(6) 0.4908(10) 0.6134(5) 0.042(4) Uani 1 1 d D . . . .
H2_2 H 0.122452 0.443807 0.608648 0.050 Uiso 1 1 calc R U . . .
C3_2 C 0.2819(5) 0.5842(9) 0.6741(4) 0.038(5) Uani 1 1 d D . . . .
C4_2 C 0.4120(5) 0.6494(10) 0.6798(4) 0.030(4) Uani 1 1 d D . . . .
H4_2 H 0.466193 0.715835 0.722778 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.4630(5) 0.6186(9) 0.6236(4) 0.034(5) Uani 1 1 d D . . . .
C6_2 C 0.5971(5) 0.6830(9) 0.6216(4) 0.034(5) Uani 1 1 d D . . . .
C7_2 C 0.6890(5) 0.7836(11) 0.6781(4) 0.040(5) Uani 1 1 d D . . . .
H7_2 H 0.666126 0.810170 0.721261 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.8154(5) 0.8481(8) 0.6738(4) 0.044(5) Uani 1 1 d D . . . .
C9_2 C 0.8434(6) 0.8027(10) 0.6070(4) 0.044(5) Uani 1 1 d D . . . .
H9_2 H 0.927298 0.843579 0.600672 0.053 Uiso 1 1 calc R U . . .
C10_2 C 0.7492(6) 0.7005(9) 0.5524(5) 0.032(4) Uani 1 1 d D . . . .
H10_2 H 0.769038 0.668841 0.509379 0.038 Uiso 1 1 calc R U . . .
C11_2 C 0.6279(5) 0.6444(9) 0.5594(4) 0.027(4) Uani 1 1 d D . . . .
C12_2 C 0.2304(5) 0.6241(6) 0.7341(3) 0.048(4) Uani 1 1 d DG U . . .
C13_2 C 0.1250(6) 0.5341(7) 0.7514(4) 0.058(4) Uani 1 1 d DG U . . .
H13_2 H 0.085509 0.447570 0.724425 0.070 Uiso 1 1 calc R U . . .
C14_2 C 0.0775(8) 0.5707(10) 0.8083(5) 0.057(4) Uani 1 1 d DG U . . .
H14_2 H 0.005488 0.509209 0.820073 0.068 Uiso 1 1 calc R U . . .
C15_2 C 0.1353(10) 0.6973(11) 0.8478(4) 0.073(5) Uani 1 1 d DG U . . .
H15_2 H 0.102793 0.722356 0.886614 0.088 Uiso 1 1 calc R U . . .
C16_2 C 0.2406(11) 0.7873(8) 0.8305(5) 0.092(6) Uani 1 1 d DG U . . .
H16_2 H 0.280122 0.873866 0.857508 0.110 Uiso 1 1 calc R U . . .
C17_2 C 0.2882(7) 0.7507(6) 0.7737(5) 0.080(5) Uani 1 1 d DG U . . .
H17_2 H 0.360146 0.812228 0.761859 0.096 Uiso 1 1 calc R U . . .
C18_2 C 0.9162(4) 0.9621(6) 0.7321(4) 0.050(5) Uani 1 1 d DG U . . .
C19_2 C 1.0362(5) 0.9796(8) 0.7483(5) 0.052(5) Uani 1 1 d DG U . . .
H19_2 H 1.054185 0.919674 0.721738 0.063 Uiso 1 1 calc R U . . .
C20_2 C 1.1301(5) 1.0847(9) 0.8034(5) 0.069(5) Uani 1 1 d DG U . . .
H20_2 H 1.212135 1.096668 0.814450 0.083 Uiso 1 1 calc R U . . .
C21_2 C 1.1038(8) 1.1723(7) 0.8423(5) 0.077(6) Uani 1 1 d DG U . . .
H21_2 H 1.167937 1.244189 0.879891 0.092 Uiso 1 1 calc R U . . .
C22_2 C 0.9837(9) 1.1548(7) 0.8261(6) 0.096(6) Uani 1 1 d DG U . . .
H22_2 H 0.965792 1.214722 0.852622 0.115 Uiso 1 1 calc R U . . .
C23_2 C 0.8899(6) 1.0497(8) 0.7710(5) 0.082(6) Uani 1 1 d DG U . . .
H23_2 H 0.807839 1.037731 0.759910 0.099 Uiso 1 1 calc R U . . .
N1_3 N 0.5520(5) 0.3043(7) 0.9597(6) 0.036(4) Uani 1 1 d D . . . .
C1_3 C 0.4235(6) 0.2411(9) 0.9549(7) 0.049(6) Uani 1 1 d D . . . .
H1_3 H 0.375850 0.275204 0.938332 0.059 Uiso 1 1 calc R U . . .
C2_3 C 0.3615(6) 0.1296(7) 0.9735(6) 0.042(5) Uani 1 1 d D . . . .
H2_3 H 0.272225 0.087147 0.965570 0.050 Uiso 1 1 calc R U . . .
C3_3 C 0.4215(5) 0.0798(7) 1.0018(6) 0.038(5) Uani 1 1 d D . . . .
C4_3 C 0.5519(5) 0.1410(7) 1.0086(6) 0.039(5) Uani 1 1 d D . . . .
H4_3 H 0.598525 0.108570 1.028710 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.6141(5) 0.2480(7) 0.9865(6) 0.035(5) Uani 1 1 d D . . . .
C6_3 C 0.7490(5) 0.3167(7) 0.9868(5) 0.027(4) Uani 1 1 d D . . . .
C7_3 C 0.8295(5) 0.2776(8) 1.0084(6) 0.035(4) Uani 1 1 d D . . . .
H7_3 H 0.797347 0.203971 1.024167 0.042 Uiso 1 1 calc R U . . .
C8_3 C 0.9576(5) 0.3435(5) 1.0078(4) 0.029(5) Uani 1 1 d D . . . .
C9_3 C 0.9988(6) 0.4510(7) 0.9804(5) 0.030(4) Uani 1 1 d D . . . .
H9_3 H 1.084603 0.499068 0.978469 0.035 Uiso 1 1 calc R U . . .
C10_3 C 0.9144(5) 0.4842(8) 0.9570(7) 0.032(4) Uani 1 1 d D . . . .
H10_3 H 0.941761 0.553756 0.937626 0.039 Uiso 1 1 calc R U . . .
C11_3 C 0.7922(5) 0.4186(8) 0.9613(6) 0.028(4) Uani 1 1 d D . . . .
C12_3 C 0.3583(4) -0.0346(5) 1.0265(5) 0.037(5) Uani 1 1 d D . . . .
C13_3 C 0.2404(5) -0.0730(7) 1.0420(6) 0.046(5) Uani 1 1 d D . . . .
H13_3 H 0.199649 -0.027061 1.035751 0.056 Uiso 1 1 calc R U . . .
C14_3 C 0.1819(6) -0.1785(7) 1.0666(6) 0.039(4) Uani 1 1 d D . . . .
H14_3 H 0.101562 -0.204327 1.077471 0.047 Uiso 1 1 calc R U . . .
C15_3 C 0.2410(6) -0.2463(7) 1.0751(6) 0.050(5) Uani 1 1 d D . . . .
H15_3 H 0.199317 -0.320721 1.089672 0.060 Uiso 1 1 calc R U . . .
C16_3 C 0.3610(7) -0.2050(7) 1.0625(7) 0.051(4) Uani 1 1 d D . . . .
H16_3 H 0.402529 -0.249841 1.069698 0.061 Uiso 1 1 calc R U . . .
C17_3 C 0.4204(5) -0.0981(7) 1.0392(6) 0.058(5) Uani 1 1 d D . . . .
H17_3 H 0.503467 -0.068440 1.031903 0.070 Uiso 1 1 calc R U . . .
C18_3 C 1.0489(3) 0.3078(4) 1.0343(4) 0.037(4) Uani 1 1 d D . . . .
C19_3 C 1.0110(6) 0.1810(4) 1.0216(6) 0.040(4) Uani 1 1 d D . . . .
H19_3 H 0.932345 0.117729 0.989432 0.048 Uiso 1 1 calc R U . . .
C20_3 C 1.0881(7) 0.1467(4) 1.0558(7) 0.063(6) Uani 1 1 d D . . . .
H20_3 H 1.059712 0.060066 1.049714 0.076 Uiso 1 1 calc R U . . .
C21_3 C 1.2067(7) 0.2393(6) 1.0990(7) 0.064(6) Uani 1 1 d D . . . .
H21_3 H 1.258883 0.216165 1.123159 0.077 Uiso 1 1 calc R U . . .
C22_3 C 1.2488(6) 0.3659(5) 1.1067(7) 0.056(5) Uani 1 1 d D . . . .
H22_3 H 1.332685 0.428832 1.132312 0.067 Uiso 1 1 calc R U . . .
C23_3 C 1.1681(6) 0.4003(4) 1.0768(7) 0.048(5) Uani 1 1 d D . . . .
H23_3 H 1.194402 0.487014 1.085484 0.058 Uiso 1 1 calc R U . . .
N1_4 N 0.4382(5) 0.3536(9) 0.6943(4) 0.041(4) Uani 1 1 d D . . . .
C1_4 C 0.3135(6) 0.2887(12) 0.6985(5) 0.056(6) Uani 1 1 d D . . . .
H1_4 H 0.291334 0.312607 0.742477 0.067 Uiso 1 1 calc R U . . .
C2_4 C 0.2195(6) 0.1898(11) 0.6407(5) 0.048(5) Uani 1 1 d D . . . .
H2_4 H 0.134504 0.153585 0.645261 0.057 Uiso 1 1 calc R U . . .
C3_4 C 0.2433(5) 0.1436(8) 0.5795(4) 0.035(5) Uani 1 1 d D . . . .
C4_4 C 0.3685(5) 0.2041(10) 0.5732(4) 0.038(5) Uani 1 1 d D . . . .
H4_4 H 0.389229 0.175262 0.529738 0.046 Uiso 1 1 calc R U . . .
C5_4 C 0.4627(5) 0.3054(9) 0.6292(4) 0.032(5) Uani 1 1 d D . . . .
C6_4 C 0.5978(5) 0.3748(9) 0.6302(4) 0.034(5) Uani 1 1 d D . . . .
C7_4 C 0.6459(5) 0.3457(11) 0.5725(4) 0.044(5) Uani 1 1 d D . . . .
H7_4 H 0.589624 0.281474 0.529177 0.053 Uiso 1 1 calc R U . . .
C8_4 C 0.7757(5) 0.4082(8) 0.5760(4) 0.036(5) Uani 1 1 d D . . . .
C9_4 C 0.8550(6) 0.5076(11) 0.6422(5) 0.047(5) Uani 1 1 d D . . . .
H9_4 H 0.943694 0.554850 0.647128 0.056 Uiso 1 1 calc R U . . .
C10_4 C 0.8031(6) 0.5345(12) 0.6982(5) 0.041(5) Uani 1 1 d D . . . .
H10_4 H 0.856360 0.598314 0.742326 0.050 Uiso 1 1 calc R U . . .
C11_4 C 0.6762(6) 0.4707(10) 0.6910(5) 0.029(4) Uani 1 1 d D . . . .
C12_4 C 0.1449(4) 0.0352(5) 0.5180(3) 0.039(4) Uani 1 1 d D . . . .
C13_4 C 0.0252(5) 0.0186(8) 0.5019(5) 0.052(5) Uani 1 1 d D . . . .
H13_4 H 0.006667 0.076816 0.530016 0.062 Uiso 1 1 calc R U . . .
C14_4 C -0.0675(5) -0.0831(9) 0.4447(6) 0.060(5) Uani 1 1 d D . . . .
H14_4 H -0.148444 -0.092816 0.432654 0.072 Uiso 1 1 calc R U . . .
C15_4 C -0.0418(7) -0.1706(8) 0.4051(5) 0.067(5) Uani 1 1 d D . . . .
H15_4 H -0.106452 -0.242730 0.367880 0.081 Uiso 1 1 calc R U . . .
C16_4 C 0.0787(8) -0.1525(8) 0.4201(5) 0.073(5) Uani 1 1 d D . . . .
H16_4 H 0.097619 -0.209789 0.391425 0.087 Uiso 1 1 calc R U . . .
C17_4 C 0.1716(5) -0.0504(7) 0.4771(5) 0.055(4) Uani 1 1 d D . . . .
H17_4 H 0.253332 -0.039149 0.488094 0.066 Uiso 1 1 calc R U . . .
C18_4 C 0.8317(4) 0.3766(5) 0.5156(3) 0.040(4) Uani 1 1 d D . . . .
C19_4 C 0.7818(8) 0.2513(5) 0.4759(5) 0.054(4) Uani 1 1 d D . . . .
H19_4 H 0.712683 0.186018 0.487486 0.064 Uiso 1 1 calc R U . . .
C20_4 C 0.8330(9) 0.2214(6) 0.4191(5) 0.069(5) Uani 1 1 d D . . . .
H20_4 H 0.796160 0.136136 0.390299 0.083 Uiso 1 1 calc R U . . .
C21_4 C 0.9383(9) 0.3162(8) 0.4046(5) 0.059(4) Uani 1 1 d D . . . .
H21_4 H 0.975182 0.295467 0.366964 0.071 Uiso 1 1 calc R U . . .
C22_4 C 0.9894(8) 0.4413(7) 0.4451(5) 0.059(4) Uani 1 1 d D . . . .
H22_4 H 1.059648 0.506439 0.434150 0.070 Uiso 1 1 calc R U . . .
C23_4 C 0.9378(6) 0.4712(5) 0.5017(4) 0.041(3) Uani 1 1 d D . . . .
H23_4 H 0.975143 0.556342 0.530762 0.049 Uiso 1 1 calc R U . . .
N2_5 N 0.2851(9) 0.3643(7) 0.3381(4) 0.030(4) Uani 1 1 d D . . . .
N3_5 N 0.3122(9) 0.3577(7) 0.4058(4) 0.035(4) Uani 1 1 d D . . . .
C24_5 C 0.1797(11) 0.2562(9) 0.2998(4) 0.044(5) Uani 1 1 d D . . . .
H24_5 H 0.136938 0.238844 0.251598 0.053 Uiso 1 1 calc R U . . .
C25_5 C 0.1433(11) 0.1745(7) 0.3414(5) 0.053(6) Uani 1 1 d D . . . .
H25_5 H 0.076197 0.089062 0.327171 0.063 Uiso 1 1 calc R U . . .
C26_5 C 0.2258(11) 0.2440(8) 0.4084(4) 0.037(5) Uani 1 1 d D . . . .
H26_5 H 0.221904 0.215175 0.450322 0.045 Uiso 1 1 calc R U . . .
N2_6 N 0.5431(7) 0.4902(9) 0.3384(4) 0.033(4) Uani 1 1 d D . . . .
N3_6 N 0.5786(7) 0.4834(9) 0.4047(3) 0.029(3) Uani 1 1 d D . . . .
C24_6 C 0.6191(8) 0.4768(10) 0.2969(3) 0.046(5) Uani 1 1 d D . . . .
H24_6 H 0.619036 0.485371 0.249079 0.055 Uiso 1 1 calc R U . . .
C25_6 C 0.6969(8) 0.4487(10) 0.3344(5) 0.046(4) Uani 1 1 d D . . . .
H25_6 H 0.754783 0.426708 0.317021 0.055 Uiso 1 1 calc R U . . .
C26_6 C 0.6724(7) 0.4597(10) 0.4028(4) 0.039(4) Uani 1 1 d D U . . .
H26_6 H 0.715804 0.451569 0.442847 0.047 Uiso 1 1 calc R U . . .
N2_7 N 0.5110(7) 0.4927(10) 0.9154(4) 0.034(4) Uani 1 1 d D . . . .
N3_7 N 0.4859(8) 0.5018(10) 0.8481(4) 0.035(4) Uani 1 1 d D . . . .
C24_7 C 0.4348(8) 0.5142(10) 0.9533(3) 0.042(5) Uani 1 1 d D . . . .
H24_7 H 0.437407 0.519401 1.003381 0.050 Uiso 1 1 calc R U . . .
C25_7 C 0.3523(7) 0.5277(10) 0.9084(5) 0.043(4) Uani 1 1 d D . . . .
H25_7 H 0.283692 0.536936 0.919299 0.052 Uiso 1 1 calc R U . . .
C26_7 C 0.3913(8) 0.5246(10) 0.8439(4) 0.048(5) Uani 1 1 d D . . . .
H26_7 H 0.356119 0.536988 0.802532 0.058 Uiso 1 1 calc R U . . .
N2_8 N 0.7757(10) 0.6264(7) 0.9118(4) 0.037(4) Uani 1 1 d D . . . .
N3_8 N 0.7458(9) 0.6371(7) 0.8456(4) 0.026(3) Uani 1 1 d D . . . .
C24_8 C 0.8758(10) 0.7371(8) 0.9524(4) 0.036(5) Uani 1 1 d D . . . .
H24_8 H 0.911474 0.757135 1.002547 0.043 Uiso 1 1 calc R U . . .
C25_8 C 0.9185(9) 0.8170(7) 0.9100(5) 0.037(5) Uani 1 1 d D . . . .
H25_8 H 0.991933 0.898586 0.923043 0.044 Uiso 1 1 calc R U . . .
C26_8 C 0.8311(12) 0.7524(8) 0.8445(4) 0.042(5) Uani 1 1 d D . . . .
H26_8 H 0.831395 0.785039 0.804353 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4147(8) 0.0654(7) 0.3637(4) 0.081(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3485(7) 0.0852(6) 0.2195(4) 0.0578(18) Uani 1 1 d . . . . .
C27 C 0.4169(19) 0.1712(18) 0.3103(10) 0.072(6) Uani 1 1 d . . . . .
H27A H 0.369748 0.211693 0.328855 0.086 Uiso 1 1 calc R U . . .
H27B H 0.504916 0.238405 0.315360 0.086 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7066(7) 0.9005(7) 0.0317(4) 0.0625(19) Uani 1 1 d . . . . .
Cl4 Cl 0.6382(8) 0.9164(7) -0.1112(4) 0.077(2) Uani 1 1 d . . . . .
C28 C 0.6360(16) 0.8238(13) -0.0629(7) 0.047(4) Uani 1 1 d . . . . .
H28A H 0.679978 0.780783 -0.083114 0.056 Uiso 1 1 calc R U . . .
H28B H 0.547188 0.757960 -0.068292 0.056 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 N1_1 1.984(6) . ?
Pd1 C11_1 2.045(7) . ?
Pd1 N2_5 2.049(7) . ?
Pd1 N2_6 2.049(7) . ?
Pd2 N1_2 1.978(7) . ?
Pd2 C11_2 2.052(7) . ?
Pd2 N3_5 2.061(6) . ?
Pd2 N3_6 2.081(6) . ?
Pd3 N1_3 1.969(6) . ?
Pd3 C11_3 2.033(7) . ?
Pd3 N2_7 2.058(6) . ?
Pd3 N2_8 2.078(6) . ?
Pd4 N1_4 1.967(6) . ?
Pd4 C11_4 2.032(7) . ?
Pd4 N3_7 2.051(6) . ?
Pd4 N3_8 2.067(6) . ?
N1_1 C1_1 1.381(7) . ?
N1_1 C5_1 1.402(8) . ?
C1_1 C2_1 1.389(9) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.326(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.398(7) . ?
C3_1 C12_1 1.485(6) . ?
C4_1 C5_1 1.382(8) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.470(3) . ?
C6_1 C11_1 1.357(8) . ?
C6_1 C7_1 1.375(8) . ?
C7_1 C8_1 1.400(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.439(8) . ?
C8_1 C18_1 1.490(6) . ?
C9_1 C10_1 1.372(9) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.358(7) . ?
C10_1 H10_1 0.9500 . ?
C12_1 C13_1 1.3900(7) . ?
C12_1 C17_1 1.3901(7) . ?
C13_1 C14_1 1.3901(7) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3899(7) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.3900(7) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3899(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.3900(7) . ?
C18_1 C23_1 1.3902(7) . ?
C19_1 C20_1 1.3899(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3899(7) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.3898(7) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.3898(7) . ?
C22_1 H22_1 0.9500 . ?
C23_1 H23_1 0.9500 . ?
N1_2 C1_2 1.381(7) . ?
N1_2 C5_2 1.402(8) . ?
C1_2 C2_2 1.389(9) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.326(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.398(7) . ?
C3_2 C12_2 1.485(6) . ?
C4_2 C5_2 1.382(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.470(3) . ?
C6_2 C11_2 1.357(8) . ?
C6_2 C7_2 1.375(8) . ?
C7_2 C8_2 1.400(7) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.439(8) . ?
C8_2 C18_2 1.490(6) . ?
C9_2 C10_2 1.372(9) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.358(7) . ?
C10_2 H10_2 0.9500 . ?
C12_2 C13_2 1.3900 . ?
C12_2 C17_2 1.3900 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.3900 . ?
C18_2 C23_2 1.3900 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.3900 . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9500 . ?
C23_2 H23_2 0.9500 . ?
N1_3 C1_3 1.381(7) . ?
N1_3 C5_3 1.402(8) . ?
C1_3 C2_3 1.389(9) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.326(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.398(7) . ?
C3_3 C12_3 1.485(6) . ?
C4_3 C5_3 1.382(8) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.470(3) . ?
C6_3 C11_3 1.357(8) . ?
C6_3 C7_3 1.375(8) . ?
C7_3 C8_3 1.400(7) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.439(8) . ?
C8_3 C18_3 1.490(6) . ?
C9_3 C10_3 1.373(9) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.358(7) . ?
C10_3 H10_3 0.9500 . ?
C12_3 C13_3 1.3901(7) . ?
C12_3 C17_3 1.3902(7) . ?
C13_3 C14_3 1.3899(7) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.3898(7) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.3899(7) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3899(7) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.3902(7) . ?
C18_3 C23_3 1.3903(7) . ?
C19_3 C20_3 1.3899(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.3901(7) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.3900(7) . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.3900(7) . ?
C22_3 H22_3 0.9500 . ?
C23_3 H23_3 0.9500 . ?
N1_4 C1_4 1.381(7) . ?
N1_4 C5_4 1.402(8) . ?
C1_4 C2_4 1.389(9) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.326(8) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.398(7) . ?
C3_4 C12_4 1.485(6) . ?
C4_4 C5_4 1.382(8) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.470(3) . ?
C6_4 C11_4 1.357(8) . ?
C6_4 C7_4 1.375(8) . ?
C7_4 C8_4 1.400(7) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.439(8) . ?
C8_4 C18_4 1.490(6) . ?
C9_4 C10_4 1.372(9) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.358(7) . ?
C10_4 H10_4 0.9500 . ?
C12_4 C13_4 1.3900(7) . ?
C12_4 C17_4 1.3900(7) . ?
C13_4 C14_4 1.3899(7) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.3899(7) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.3899(7) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3899(7) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.3900(7) . ?
C18_4 C23_4 1.3903(7) . ?
C19_4 C20_4 1.3899(7) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.3899(7) . ?
C20_4 H20_4 0.9500 . ?
C21_4 C22_4 1.3898(7) . ?
C21_4 H21_4 0.9500 . ?
C22_4 C23_4 1.3898(7) . ?
C22_4 H22_4 0.9500 . ?
C23_4 H23_4 0.9500 . ?
N2_5 C24_5 1.341(3) . ?
N2_5 N3_5 1.346(3) . ?
N3_5 C26_5 1.334(4) . ?
C24_5 C25_5 1.372(4) . ?
C24_5 H24_5 0.9500 . ?
C25_5 C26_5 1.375(4) . ?
C25_5 H25_5 0.9500 . ?
C26_5 H26_5 0.9500 . ?
N2_6 C24_6 1.341(3) . ?
N2_6 N3_6 1.346(3) . ?
N3_6 C26_6 1.334(4) . ?
C24_6 C25_6 1.372(4) . ?
C24_6 H24_6 0.9500 . ?
C25_6 C26_6 1.376(4) . ?
C25_6 H25_6 0.9500 . ?
C26_6 H26_6 0.9500 . ?
N2_7 C24_7 1.341(3) . ?
N2_7 N3_7 1.346(3) . ?
N3_7 C26_7 1.334(4) . ?
C24_7 C25_7 1.372(4) . ?
C24_7 H24_7 0.9500 . ?
C25_7 C26_7 1.375(4) . ?
C25_7 H25_7 0.9500 . ?
C26_7 H26_7 0.9500 . ?
N2_8 C24_8 1.341(4) . ?
N2_8 N3_8 1.346(3) . ?
N3_8 C26_8 1.334(4) . ?
C24_8 C25_8 1.372(4) . ?
C24_8 H24_8 0.9500 . ?
C25_8 C26_8 1.375(4) . ?
C25_8 H25_8 0.9500 . ?
C26_8 H26_8 0.9500 . ?
Cl1 C27 1.84(2) . ?
Cl2 C27 1.729(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl3 C28 1.779(13) . ?
Cl4 C28 1.634(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 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
N1_1 Pd1 C11_1 80.74(16) . . ?
N1_1 Pd1 N2_5 96.6(4) . . ?
C11_1 Pd1 N2_5 177.4(4) . . ?
N1_1 Pd1 N2_6 176.6(3) . . ?
C11_1 Pd1 N2_6 96.1(3) . . ?
N2_5 Pd1 N2_6 86.6(4) . . ?
N1_2 Pd2 C11_2 80.69(16) . . ?
N1_2 Pd2 N3_5 95.1(4) . . ?
C11_2 Pd2 N3_5 175.0(5) . . ?
N1_2 Pd2 N3_6 175.7(3) . . ?
C11_2 Pd2 N3_6 95.1(3) . . ?
N3_5 Pd2 N3_6 89.1(4) . . ?
N1_3 Pd3 C11_3 81.40(16) . . ?
N1_3 Pd3 N2_7 93.3(3) . . ?
C11_3 Pd3 N2_7 174.7(4) . . ?
N1_3 Pd3 N2_8 177.3(5) . . ?
C11_3 Pd3 N2_8 96.2(4) . . ?
N2_7 Pd3 N2_8 89.2(5) . . ?
N1_4 Pd4 C11_4 81.45(17) . . ?
N1_4 Pd4 N3_7 95.9(3) . . ?
C11_4 Pd4 N3_7 176.9(4) . . ?
N1_4 Pd4 N3_8 176.6(4) . . ?
C11_4 Pd4 N3_8 95.2(4) . . ?
N3_7 Pd4 N3_8 87.5(4) . . ?
C1_1 N1_1 C5_1 114.4(5) . . ?
C1_1 N1_1 Pd1 128.6(5) . . ?
C5_1 N1_1 Pd1 117.0(4) . . ?
N1_1 C1_1 C2_1 122.5(6) . . ?
N1_1 C1_1 H1_1 118.8 . . ?
C2_1 C1_1 H1_1 118.8 . . ?
C3_1 C2_1 C1_1 122.9(6) . . ?
C3_1 C2_1 H2_1 118.6 . . ?
C1_1 C2_1 H2_1 118.6 . . ?
C2_1 C3_1 C4_1 116.8(5) . . ?
C2_1 C3_1 C12_1 123.9(4) . . ?
C4_1 C3_1 C12_1 119.2(5) . . ?
C5_1 C4_1 C3_1 120.9(5) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C4_1 C5_1 N1_1 122.3(5) . . ?
C4_1 C5_1 C6_1 126.2(7) . . ?
N1_1 C5_1 C6_1 111.4(6) . . ?
C11_1 C6_1 C7_1 119.9(5) . . ?
C11_1 C6_1 C5_1 117.5(6) . . ?
C7_1 C6_1 C5_1 122.6(7) . . ?
C6_1 C7_1 C8_1 121.7(6) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C9_1 116.2(5) . . ?
C7_1 C8_1 C18_1 123.3(4) . . ?
C9_1 C8_1 C18_1 120.6(4) . . ?
C10_1 C9_1 C8_1 120.2(6) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C11_1 C10_1 C9_1 120.6(6) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C6_1 C11_1 C10_1 121.2(6) . . ?
C6_1 C11_1 Pd1 113.3(4) . . ?
C10_1 C11_1 Pd1 125.5(5) . . ?
C13_1 C12_1 C17_1 119.86(8) . . ?
C13_1 C12_1 C3_1 119.8(2) . . ?
C17_1 C12_1 C3_1 120.3(2) . . ?
C12_1 C13_1 C14_1 120.00(9) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 119.97(10) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C16_1 119.91(9) . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 119.95(9) . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C16_1 C17_1 C12_1 120.05(9) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C12_1 C17_1 H17_1 120.0 . . ?
C19_1 C18_1 C23_1 119.86(8) . . ?
C19_1 C18_1 C8_1 119.8(2) . . ?
C23_1 C18_1 C8_1 120.27(19) . . ?
C20_1 C19_1 C18_1 120.05(9) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 119.97(9) . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C22_1 C21_1 C20_1 119.95(9) . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 C23_1 120.01(9) . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C22_1 C23_1 C18_1 120.02(9) . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C18_1 C23_1 H23_1 120.0 . . ?
C1_2 N1_2 C5_2 114.4(5) . . ?
C1_2 N1_2 Pd2 128.3(5) . . ?
C5_2 N1_2 Pd2 117.3(4) . . ?
N1_2 C1_2 C2_2 122.4(6) . . ?
N1_2 C1_2 H1_2 118.8 . . ?
C2_2 C1_2 H1_2 118.8 . . ?
C3_2 C2_2 C1_2 122.9(6) . . ?
C3_2 C2_2 H2_2 118.6 . . ?
C1_2 C2_2 H2_2 118.6 . . ?
C2_2 C3_2 C4_2 116.9(5) . . ?
C2_2 C3_2 C12_2 123.8(4) . . ?
C4_2 C3_2 C12_2 119.3(5) . . ?
C5_2 C4_2 C3_2 121.0(5) . . ?
C5_2 C4_2 H4_2 119.5 . . ?
C3_2 C4_2 H4_2 119.5 . . ?
C4_2 C5_2 N1_2 122.3(5) . . ?
C4_2 C5_2 C6_2 126.2(7) . . ?
N1_2 C5_2 C6_2 111.4(6) . . ?
C11_2 C6_2 C7_2 119.9(5) . . ?
C11_2 C6_2 C5_2 117.5(6) . . ?
C7_2 C6_2 C5_2 122.5(7) . . ?
C6_2 C7_2 C8_2 121.8(6) . . ?
C6_2 C7_2 H7_2 119.1 . . ?
C8_2 C7_2 H7_2 119.1 . . ?
C7_2 C8_2 C9_2 116.2(5) . . ?
C7_2 C8_2 C18_2 123.2(4) . . ?
C9_2 C8_2 C18_2 120.5(4) . . ?
C10_2 C9_2 C8_2 120.2(6) . . ?
C10_2 C9_2 H9_2 119.9 . . ?
C8_2 C9_2 H9_2 119.9 . . ?
C11_2 C10_2 C9_2 120.6(6) . . ?
C11_2 C10_2 H10_2 119.7 . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C6_2 C11_2 C10_2 121.3(6) . . ?
C6_2 C11_2 Pd2 113.1(4) . . ?
C10_2 C11_2 Pd2 125.6(5) . . ?
C13_2 C12_2 C17_2 120.0 . . ?
C13_2 C12_2 C3_2 119.8(2) . . ?
C17_2 C12_2 C3_2 120.2(2) . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C12_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C12_2 C17_2 H17_2 120.0 . . ?
C19_2 C18_2 C23_2 120.0 . . ?
C19_2 C18_2 C8_2 119.76(19) . . ?
C23_2 C18_2 C8_2 120.23(19) . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C21_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C22_2 C21_2 C20_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C23_2 C22_2 C21_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C18_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C18_2 C23_2 H23_2 120.0 . . ?
C1_3 N1_3 C5_3 114.4(5) . . ?
C1_3 N1_3 Pd3 129.1(5) . . ?
C5_3 N1_3 Pd3 116.5(4) . . ?
N1_3 C1_3 C2_3 122.4(6) . . ?
N1_3 C1_3 H1_3 118.8 . . ?
C2_3 C1_3 H1_3 118.8 . . ?
C3_3 C2_3 C1_3 122.9(6) . . ?
C3_3 C2_3 H2_3 118.6 . . ?
C1_3 C2_3 H2_3 118.6 . . ?
C2_3 C3_3 C4_3 116.8(5) . . ?
C2_3 C3_3 C12_3 123.9(4) . . ?
C4_3 C3_3 C12_3 119.3(5) . . ?
C5_3 C4_3 C3_3 120.9(5) . . ?
C5_3 C4_3 H4_3 119.5 . . ?
C3_3 C4_3 H4_3 119.5 . . ?
C4_3 C5_3 N1_3 122.4(5) . . ?
C4_3 C5_3 C6_3 126.3(7) . . ?
N1_3 C5_3 C6_3 111.4(6) . . ?
C11_3 C6_3 C7_3 119.9(5) . . ?
C11_3 C6_3 C5_3 117.5(6) . . ?
C7_3 C6_3 C5_3 122.5(7) . . ?
C6_3 C7_3 C8_3 121.7(6) . . ?
C6_3 C7_3 H7_3 119.1 . . ?
C8_3 C7_3 H7_3 119.1 . . ?
C7_3 C8_3 C9_3 116.1(5) . . ?
C7_3 C8_3 C18_3 123.2(4) . . ?
C9_3 C8_3 C18_3 120.6(4) . . ?
C10_3 C9_3 C8_3 120.2(6) . . ?
C10_3 C9_3 H9_3 119.9 . . ?
C8_3 C9_3 H9_3 119.9 . . ?
C11_3 C10_3 C9_3 120.6(6) . . ?
C11_3 C10_3 H10_3 119.7 . . ?
C9_3 C10_3 H10_3 119.7 . . ?
C6_3 C11_3 C10_3 121.3(6) . . ?
C6_3 C11_3 Pd3 112.7(4) . . ?
C10_3 C11_3 Pd3 126.0(5) . . ?
C13_3 C12_3 C17_3 119.83(9) . . ?
C13_3 C12_3 C3_3 119.8(2) . . ?
C17_3 C12_3 C3_3 120.2(2) . . ?
C14_3 C13_3 C12_3 120.03(9) . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C13_3 120.01(9) . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C16_3 119.94(9) . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C17_3 119.97(9) . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C12_3 120.06(9) . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C12_3 C17_3 H17_3 120.0 . . ?
C19_3 C18_3 C23_3 119.82(8) . . ?
C19_3 C18_3 C8_3 119.7(2) . . ?
C23_3 C18_3 C8_3 120.2(2) . . ?
C20_3 C19_3 C18_3 120.04(10) . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C21_3 119.93(10) . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
C22_3 C21_3 C20_3 119.88(10) . . ?
C22_3 C21_3 H21_3 120.1 . . ?
C20_3 C21_3 H21_3 120.1 . . ?
C23_3 C22_3 C21_3 119.95(10) . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C22_3 C23_3 C18_3 119.98(10) . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C18_3 C23_3 H23_3 120.0 . . ?
C1_4 N1_4 C5_4 114.4(5) . . ?
C1_4 N1_4 Pd4 128.6(5) . . ?
C5_4 N1_4 Pd4 116.7(4) . . ?
N1_4 C1_4 C2_4 122.4(6) . . ?
N1_4 C1_4 H1_4 118.8 . . ?
C2_4 C1_4 H1_4 118.8 . . ?
C3_4 C2_4 C1_4 122.9(6) . . ?
C3_4 C2_4 H2_4 118.6 . . ?
C1_4 C2_4 H2_4 118.6 . . ?
C2_4 C3_4 C4_4 116.8(5) . . ?
C2_4 C3_4 C12_4 123.8(4) . . ?
C4_4 C3_4 C12_4 119.3(5) . . ?
C5_4 C4_4 C3_4 121.0(5) . . ?
C5_4 C4_4 H4_4 119.5 . . ?
C3_4 C4_4 H4_4 119.5 . . ?
C4_4 C5_4 N1_4 122.3(5) . . ?
C4_4 C5_4 C6_4 126.3(7) . . ?
N1_4 C5_4 C6_4 111.4(6) . . ?
C11_4 C6_4 C7_4 119.9(5) . . ?
C11_4 C6_4 C5_4 117.5(6) . . ?
C7_4 C6_4 C5_4 122.6(7) . . ?
C6_4 C7_4 C8_4 121.7(6) . . ?
C6_4 C7_4 H7_4 119.1 . . ?
C8_4 C7_4 H7_4 119.1 . . ?
C7_4 C8_4 C9_4 116.2(5) . . ?
C7_4 C8_4 C18_4 123.3(4) . . ?
C9_4 C8_4 C18_4 120.5(4) . . ?
C10_4 C9_4 C8_4 120.2(6) . . ?
C10_4 C9_4 H9_4 119.9 . . ?
C8_4 C9_4 H9_4 119.9 . . ?
C11_4 C10_4 C9_4 120.6(6) . . ?
C11_4 C10_4 H10_4 119.7 . . ?
C9_4 C10_4 H10_4 119.7 . . ?
C6_4 C11_4 C10_4 121.3(6) . . ?
C6_4 C11_4 Pd4 112.9(4) . . ?
C10_4 C11_4 Pd4 125.5(5) . . ?
C13_4 C12_4 C17_4 119.90(8) . . ?
C13_4 C12_4 C3_4 119.8(2) . . ?
C17_4 C12_4 C3_4 120.3(2) . . ?
C14_4 C13_4 C12_4 120.03(9) . . ?
C14_4 C13_4 H13_4 120.0 . . ?
C12_4 C13_4 H13_4 120.0 . . ?
C15_4 C14_4 C13_4 120.00(9) . . ?
C15_4 C14_4 H14_4 120.0 . . ?
C13_4 C14_4 H14_4 120.0 . . ?
C14_4 C15_4 C16_4 119.93(9) . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C17_4 C16_4 C15_4 119.97(9) . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C16_4 C17_4 C12_4 120.07(9) . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C12_4 C17_4 H17_4 120.0 . . ?
C19_4 C18_4 C23_4 119.87(8) . . ?
C19_4 C18_4 C8_4 119.8(2) . . ?
C23_4 C18_4 C8_4 120.2(2) . . ?
C20_4 C19_4 C18_4 120.03(9) . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C21_4 C20_4 C19_4 119.97(9) . . ?
C21_4 C20_4 H20_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C22_4 C21_4 C20_4 119.96(9) . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C20_4 C21_4 H21_4 120.0 . . ?
C21_4 C22_4 C23_4 120.01(9) . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C23_4 C22_4 H22_4 120.0 . . ?
C22_4 C23_4 C18_4 120.00(9) . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C18_4 C23_4 H23_4 120.0 . . ?
C24_5 N2_5 N3_5 108.4(2) . . ?
C24_5 N2_5 Pd1 133.7(5) . . ?
N3_5 N2_5 Pd1 117.9(5) . . ?
C26_5 N3_5 N2_5 107.6(2) . . ?
C26_5 N3_5 Pd2 130.3(5) . . ?
N2_5 N3_5 Pd2 121.7(5) . . ?
N2_5 C24_5 C25_5 109.3(3) . . ?
N2_5 C24_5 H24_5 125.4 . . ?
C25_5 C24_5 H24_5 125.4 . . ?
C24_5 C25_5 C26_5 104.5(3) . . ?
C24_5 C25_5 H25_5 127.8 . . ?
C26_5 C25_5 H25_5 127.8 . . ?
N3_5 C26_5 C25_5 110.0(3) . . ?
N3_5 C26_5 H26_5 125.0 . . ?
C25_5 C26_5 H26_5 125.0 . . ?
C24_6 N2_6 N3_6 108.3(2) . . ?
C24_6 N2_6 Pd1 129.3(5) . . ?
N3_6 N2_6 Pd1 122.2(5) . . ?
C26_6 N3_6 N2_6 107.6(2) . . ?
C26_6 N3_6 Pd2 135.1(5) . . ?
N2_6 N3_6 Pd2 117.2(5) . . ?
N2_6 C24_6 C25_6 109.2(3) . . ?
N2_6 C24_6 H24_6 125.4 . . ?
C25_6 C24_6 H24_6 125.4 . . ?
C24_6 C25_6 C26_6 104.5(3) . . ?
C24_6 C25_6 H25_6 127.8 . . ?
C26_6 C25_6 H25_6 127.8 . . ?
N3_6 C26_6 C25_6 110.0(3) . . ?
N3_6 C26_6 H26_6 125.0 . . ?
C25_6 C26_6 H26_6 125.0 . . ?
C24_7 N2_7 N3_7 108.4(2) . . ?
C24_7 N2_7 Pd3 136.1(5) . . ?
N3_7 N2_7 Pd3 115.4(5) . . ?
C26_7 N3_7 N2_7 107.6(2) . . ?
C26_7 N3_7 Pd4 127.8(5) . . ?
N2_7 N3_7 Pd4 124.6(5) . . ?
N2_7 C24_7 C25_7 109.3(3) . . ?
N2_7 C24_7 H24_7 125.4 . . ?
C25_7 C24_7 H24_7 125.4 . . ?
C24_7 C25_7 C26_7 104.5(3) . . ?
C24_7 C25_7 H25_7 127.8 . . ?
C26_7 C25_7 H25_7 127.8 . . ?
N3_7 C26_7 C25_7 110.0(3) . . ?
N3_7 C26_7 H26_7 125.0 . . ?
C25_7 C26_7 H26_7 125.0 . . ?
C24_8 N2_8 N3_8 108.3(2) . . ?
C24_8 N2_8 Pd3 132.0(5) . . ?
N3_8 N2_8 Pd3 119.2(5) . . ?
C26_8 N3_8 N2_8 107.6(2) . . ?
C26_8 N3_8 Pd4 132.3(5) . . ?
N2_8 N3_8 Pd4 120.0(5) . . ?
N2_8 C24_8 C25_8 109.2(3) . . ?
N2_8 C24_8 H24_8 125.4 . . ?
C25_8 C24_8 H24_8 125.4 . . ?
C24_8 C25_8 C26_8 104.5(3) . . ?
C24_8 C25_8 H25_8 127.8 . . ?
C26_8 C25_8 H25_8 127.8 . . ?
N3_8 C26_8 C25_8 110.0(3) . . ?
N3_8 C26_8 H26_8 125.0 . . ?
C25_8 C26_8 H26_8 125.0 . . ?
Cl2 C27 Cl1 109.5(10) . . ?
Cl2 C27 H27A 109.8 . . ?
Cl1 C27 H27A 109.8 . . ?
Cl2 C27 H27B 109.8 . . ?
Cl1 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
Cl4 C28 Cl3 115.1(8) . . ?
Cl4 C28 H28A 108.5 . . ?
Cl3 C28 H28A 108.5 . . ?
Cl4 C28 H28B 108.5 . . ?
Cl3 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.102



# start Validation Reply Form
_vrf_PLAT111_mo_CHEM0929_sq      
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry.
RESPONSE: The ADDSYM suggestion is incorrect.
;

_vrf_PLAT113_mo_CHEM0929_sq      
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group.
RESPONSE: No inversion 
centre presents in the molecular packing for this geometric isomer. 
The positions of the nitrogen atoms of the 2-phenylpyridyl 
ligand is checked with the site occupanies for N and C elements.
;

_vrf_FORMU01_mo_CHEM0929_sq      
;
PROBLEM: There is a discrepancy between the atom counts in the
 _chemical_formula_sum and the formula from the _atom_site* data
RESPONSE: This is due to the coordinates of the highly disordered 
solvent molecule cannot be refined. The corresponding electron 
density were treated with PLATON/SQUEEZE. Description is 
provided in the "refine_special_details" section.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0579
_database_code_depnum_ccdc_archive 'CCDC 2353065'
loop_
_audit_author_name
_audit_author_address
'Minying Xue'
;University of Hong Kong
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H70 N6 Pd2, C H2 Cl2'
_chemical_formula_sum            'C69 H72 Cl2 N6 Pd2'
_chemical_formula_weight         1269.02
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.7870(19)
_cell_length_b                   14.0679(9)
_cell_length_c                   18.2253(14)
_cell_angle_alpha                90
_cell_angle_beta                 125.365(2)
_cell_angle_gamma                90
_cell_volume                     6018.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0071
_cell_measurement_theta_min      2.4204
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.2594
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.728
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11298
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.357
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3968
_reflns_number_total             6025
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+90.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H35A(0.5) H35B(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48521(2) 0.48165(4) 0.31057(3) 0.02398(17) Uani 1 1 d . . . . .
N1 N 0.5342(3) 0.3758(4) 0.3937(4) 0.0284(13) Uani 1 1 d . . . . .
N2 N 0.5539(2) 0.5760(4) 0.3566(3) 0.0248(12) Uani 1 1 d . . . . .
N3 N 0.5667(2) 0.5775(4) 0.2941(4) 0.0257(13) Uani 1 1 d . . . . .
C1 C 0.4280(3) 0.3767(4) 0.2575(4) 0.0225(14) Uani 1 1 d . . . . .
C2 C 0.3720(3) 0.3799(5) 0.1809(5) 0.0323(17) Uani 1 1 d . . . . .
H2 H 0.3555 0.4397 0.1543 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3403(3) 0.2994(5) 0.1430(5) 0.0308(17) Uani 1 1 d . . . . .
H3 H 0.3018 0.3049 0.0924 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3630(3) 0.2095(5) 0.1766(4) 0.0273(15) Uani 1 1 d . . . . .
C5 C 0.4187(3) 0.2047(5) 0.2541(4) 0.0269(15) Uani 1 1 d . . . . .
H5 H 0.4350 0.1446 0.2801 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4503(3) 0.2867(5) 0.2935(4) 0.0271(15) Uani 1 1 d . . . . .
C7 C 0.5095(3) 0.2873(4) 0.3736(4) 0.0229(14) Uani 1 1 d . . . . .
C8 C 0.5392(3) 0.2081(5) 0.4240(4) 0.0282(16) Uani 1 1 d . . . . .
H8 H 0.5206 0.1482 0.4084 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5958(3) 0.2150(5) 0.4970(4) 0.0283(16) Uani 1 1 d . . . . .
C10 C 0.6212(3) 0.3044(5) 0.5156(5) 0.0290(16) Uani 1 1 d . . . . .
H10 H 0.6602 0.3120 0.5638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5900(3) 0.3814(5) 0.4643(4) 0.0303(16) Uani 1 1 d . . . . .
H11 H 0.6083 0.4415 0.4788 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3310(3) 0.1213(5) 0.1324(5) 0.0327(17) Uani 1 1 d . . . . .
C13 C 0.2738(3) 0.1134(6) 0.0960(6) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.2541 0.1654 0.0997 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2447(4) 0.0295(7) 0.0537(7) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.2051 0.0255 0.0279 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2716(4) -0.0463(6) 0.0488(6) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.2515 -0.1038 0.0215 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3283(4) -0.0389(6) 0.0836(6) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.3475 -0.0912 0.0796 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3576(4) 0.0441(6) 0.1246(5) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.3968 0.0482 0.1478 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6277(3) 0.1316(5) 0.5554(5) 0.0325(17) Uani 1 1 d . . . . .
C19 C 0.6014(4) 0.0649(5) 0.5748(5) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.5617 0.0700 0.5478 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6322(5) -0.0104(6) 0.6338(6) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.6139 -0.0560 0.6474 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6895(5) -0.0169(7) 0.6717(7) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.7109 -0.0676 0.7119 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7160(4) 0.0478(7) 0.6527(7) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.7557 0.0419 0.6794 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6856(4) 0.1220(6) 0.5947(6) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.7045 0.1669 0.5815 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5903(3) 0.6352(5) 0.4239(4) 0.0265(15) Uani 1 1 d . . . . .
C25 C 0.6264(3) 0.6749(5) 0.4049(4) 0.0282(15) Uani 1 1 d . . . . .
H25 H 0.6562 0.7193 0.4409 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6103(3) 0.6368(4) 0.3225(4) 0.0262(15) Uani 1 1 d . . . . .
C27 C 0.5904(3) 0.6556(5) 0.5070(4) 0.0312(17) Uani 1 1 d . . . . .
C28 C 0.6489(4) 0.6302(7) 0.5929(5) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.6560 0.5620 0.5931 0.075 Uiso 1 1 calc R U . . .
H28B H 0.6495 0.6461 0.6457 0.075 Uiso 1 1 calc R U . . .
H28C H 0.6787 0.6663 0.5946 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5448(4) 0.6002(6) 0.5062(5) 0.041(2) Uani 1 1 d . . . . .
H29A H 0.5072 0.6181 0.4531 0.062 Uiso 1 1 calc R U . . .
H29B H 0.5471 0.6149 0.5608 0.062 Uiso 1 1 calc R U . . .
H29C H 0.5508 0.5319 0.5043 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5800(5) 0.7620(6) 0.5088(6) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.5419 0.7786 0.4559 0.085 Uiso 1 1 calc R U . . .
H30B H 0.6087 0.7985 0.5081 0.085 Uiso 1 1 calc R U . . .
H30C H 0.5825 0.7771 0.5635 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6324(3) 0.6652(5) 0.2680(5) 0.0328(17) Uani 1 1 d . . . . .
C32 C 0.6284(4) 0.5842(5) 0.2083(5) 0.0388(18) Uani 1 1 d . . . . .
H32A H 0.5888 0.5630 0.1682 0.058 Uiso 1 1 calc R U . . .
H32B H 0.6524 0.5311 0.2463 0.058 Uiso 1 1 calc R U . . .
H32C H 0.6416 0.6069 0.1724 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6939(4) 0.6967(8) 0.3282(7) 0.072(3) Uani 1 1 d . . . . .
H33A H 0.7062 0.7194 0.2911 0.108 Uiso 1 1 calc R U . . .
H33B H 0.7177 0.6429 0.3649 0.108 Uiso 1 1 calc R U . . .
H33C H 0.6976 0.7481 0.3675 0.108 Uiso 1 1 calc R U . . .
C34 C 0.5954(5) 0.7475(7) 0.2058(7) 0.070(3) Uani 1 1 d . . . . .
H34A H 0.6082 0.7660 0.1684 0.105 Uiso 1 1 calc R U . . .
H34B H 0.5988 0.8019 0.2422 0.105 Uiso 1 1 calc R U . . .
H34C H 0.5555 0.7271 0.1671 0.105 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49814(13) 0.94631(19) 0.16869(19) 0.0720(8) Uani 1 1 d . . . . .
C35 C 0.5000 0.8746(10) 0.2500 0.078(5) Uani 1 2 d S T P . .
H35A H 0.5341 0.8333 0.2799 0.093 Uiso 0.5 1 calc R U P . .
H35B H 0.4659 0.8333 0.2201 0.093 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd1 2.7884(11) 2_655 ?
Pd1 N1 2.007(6) . ?
Pd1 N2 2.112(5) . ?
Pd1 N3 2.096(5) 2_655 ?
Pd1 C1 1.996(6) . ?
N1 C7 1.373(8) . ?
N1 C11 1.361(9) . ?
N2 N3 1.384(8) . ?
N2 C24 1.345(8) . ?
N3 Pd1 2.096(5) 2_655 ?
N3 C26 1.337(9) . ?
C1 C2 1.394(9) . ?
C1 C6 1.398(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C4 C5 1.396(9) . ?
C4 C12 1.475(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(9) . ?
C6 C7 1.468(9) . ?
C7 C8 1.380(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(10) . ?
C9 C10 1.395(10) . ?
C9 C18 1.490(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(11) . ?
C12 C17 1.384(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(11) . ?
C18 C23 1.390(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(10) . ?
C24 C27 1.539(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(9) . ?
C26 C31 1.510(10) . ?
C27 C28 1.537(10) . ?
C27 C29 1.520(11) . ?
C27 C30 1.532(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(10) . ?
C31 C33 1.511(11) . ?
C31 C34 1.536(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 C35 1.767(8) . ?
C35 Cl1 1.767(8) 2_655 ?
C35 H35A 0.9900 . ?
C35 H35B 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
N1 Pd1 Pd1 101.27(17) . 2_655 ?
N1 Pd1 N2 94.6(2) . . ?
N1 Pd1 N3 169.8(2) . 2_655 ?
N2 Pd1 Pd1 70.67(15) . 2_655 ?
N3 Pd1 Pd1 70.31(16) 2_655 2_655 ?
N3 Pd1 N2 88.2(2) 2_655 . ?
C1 Pd1 Pd1 99.25(18) . 2_655 ?
C1 Pd1 N1 80.7(2) . . ?
C1 Pd1 N2 168.0(2) . . ?
C1 Pd1 N3 94.7(2) . 2_655 ?
C7 N1 Pd1 116.3(4) . . ?
C11 N1 Pd1 126.9(5) . . ?
C11 N1 C7 116.7(6) . . ?
N3 N2 Pd1 108.5(4) . . ?
C24 N2 Pd1 143.8(5) . . ?
C24 N2 N3 107.7(5) . . ?
N2 N3 Pd1 110.5(4) . 2_655 ?
C26 N3 Pd1 140.2(5) . 2_655 ?
C26 N3 N2 109.2(5) . . ?
C2 C1 Pd1 127.8(5) . . ?
C2 C1 C6 116.7(6) . . ?
C6 C1 Pd1 114.6(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(7) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.4(6) . . ?
C3 C4 C12 122.6(6) . . ?
C5 C4 C12 120.0(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 114.5(6) . . ?
C5 C6 C1 121.7(6) . . ?
C5 C6 C7 123.8(6) . . ?
N1 C7 C6 113.2(6) . . ?
N1 C7 C8 121.9(6) . . ?
C8 C7 C6 124.9(6) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(6) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 117.1(6) . . ?
C8 C9 C18 121.7(6) . . ?
C10 C9 C18 121.2(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
N1 C11 C10 123.2(6) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C13 C12 C4 121.7(7) . . ?
C13 C12 C17 117.8(7) . . ?
C17 C12 C4 120.6(7) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(9) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(9) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(8) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(9) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C9 121.2(7) . . ?
C19 C18 C23 118.5(7) . . ?
C23 C18 C9 120.2(7) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(9) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(10) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(9) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(10) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.5(9) . . ?
C22 C23 H23 119.8 . . ?
N2 C24 C25 108.8(6) . . ?
N2 C24 C27 124.8(6) . . ?
C25 C24 C27 126.5(6) . . ?
C24 C25 H25 126.8 . . ?
C24 C25 C26 106.5(6) . . ?
C26 C25 H25 126.8 . . ?
N3 C26 C25 107.9(7) . . ?
N3 C26 C31 124.7(6) . . ?
C25 C26 C31 127.0(6) . . ?
C28 C27 C24 109.6(6) . . ?
C29 C27 C24 112.7(6) . . ?
C29 C27 C28 108.7(6) . . ?
C29 C27 C30 108.8(7) . . ?
C30 C27 C24 108.4(6) . . ?
C30 C27 C28 108.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C32 112.5(6) . . ?
C26 C31 C33 111.2(7) . . ?
C26 C31 C34 108.0(6) . . ?
C32 C31 C34 107.6(7) . . ?
C33 C31 C32 107.9(7) . . ?
C33 C31 C34 109.6(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C35 Cl1 110.4(8) . 2_655 ?
Cl1 C35 H35A 109.6 2_655 . ?
Cl1 C35 H35A 109.6 . . ?
Cl1 C35 H35B 109.6 . . ?
Cl1 C35 H35B 109.6 2_655 . ?
H35A C35 H35B 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_CHEM0618
_database_code_depnum_ccdc_archive 'CCDC 2353099'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 N8 Pd2, C2 H3 N'
_chemical_formula_sum            'C48 H43 N9 Pd2'
_chemical_formula_weight         958.71

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

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

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

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

_cell_length_a                   20.022(3)
_cell_length_b                   13.1386(19)
_cell_length_c                   17.551(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.783(4)
_cell_angle_gamma                90
_cell_volume                     4191.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    522
_cell_measurement_theta_min      2.4204
_cell_measurement_theta_max      25.0071

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            50512
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8517
_reflns_number_gt                7290
_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0255P)²+4.4275P] 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         8517
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.16561(2) 0.50693(2) 0.18229(2) 0.01453(6) Uani 1 1 d . . . . .
Pd2 Pd 0.30709(2) 0.54664(2) 0.18165(2) 0.01484(6) Uani 1 1 d . . . . .
N1 N 0.10598(12) 0.42086(18) -0.00199(14) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.08122(12) 0.57521(18) 0.01494(14) 0.0225(5) Uani 1 1 d . . . . .
N3 N 0.24918(13) 0.75122(17) 0.08244(15) 0.0246(5) Uani 1 1 d . . . . .
N4 N 0.25365(13) 0.61861(18) 0.01338(14) 0.0252(5) Uani 1 1 d . . . . .
N5 N 0.21521(12) 0.36041(16) 0.21986(14) 0.0184(5) Uani 1 1 d . . . . .
N6 N 0.33554(12) 0.41922(16) 0.25931(13) 0.0181(5) Uani 1 1 d . . . . .
N7 N 0.22172(12) 0.54882(16) 0.30748(13) 0.0175(5) Uani 1 1 d . . . . .
N8 N 0.31733(12) 0.63310(17) 0.28948(14) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.13326(17) 0.3163(2) 0.0121(2) 0.0310(7) Uani 1 1 d . . . . .
H1A H 0.1811 0.3142 0.0608 0.047 Uiso 1 1 calc R U . . .
H1B H 0.1388 0.2917 -0.0376 0.047 Uiso 1 1 calc R U . . .
H1C H 0.0983 0.2729 0.0227 0.047 Uiso 1 1 calc R U . . .
C2 C 0.11413(14) 0.4895(2) 0.05814(17) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.06873(17) 0.4629(3) -0.08073(19) 0.0334(7) Uani 1 1 d . . . . .
H3 H 0.0564 0.4293 -0.1328 0.040 Uiso 1 1 calc R U . . .
C4 C 0.05318(17) 0.5595(3) -0.07041(19) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.0279 0.6076 -0.1133 0.039 Uiso 1 1 calc R U . . .
C5 C 0.08164(15) 0.6615(2) 0.06341(18) 0.0231(6) Uani 1 1 d . . . . .
C6 C 0.11693(14) 0.6434(2) 0.14980(18) 0.0206(6) Uani 1 1 d . . . . .
C7 C 0.11542(16) 0.7229(2) 0.2016(2) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.1373 0.7138 0.2607 0.032 Uiso 1 1 calc R U . . .
C8 C 0.08227(18) 0.8157(2) 0.1679(2) 0.0389(8) Uani 1 1 d . . . . .
H8 H 0.0809 0.8683 0.2044 0.047 Uiso 1 1 calc R U . . .
C9 C 0.05145(18) 0.8321(2) 0.0823(2) 0.0392(8) Uani 1 1 d . . . . .
H9 H 0.0310 0.8966 0.0603 0.047 Uiso 1 1 calc R U . . .
C10 C 0.05048(17) 0.7540(2) 0.0285(2) 0.0336(7) Uani 1 1 d . . . . .
H10 H 0.0291 0.7637 -0.0305 0.040 Uiso 1 1 calc R U . . .
C11 C 0.25802(18) 0.8220(2) 0.1497(2) 0.0331(7) Uani 1 1 d . . . . .
H11A H 0.3088 0.8470 0.1751 0.050 Uiso 1 1 calc R U . . .
H11B H 0.2469 0.7872 0.1924 0.050 Uiso 1 1 calc R U . . .
H11C H 0.2243 0.8795 0.1269 0.050 Uiso 1 1 calc R U . . .
C12 C 0.27192(14) 0.6528(2) 0.09279(17) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.21610(17) 0.7761(2) -0.0019(2) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.1951 0.8400 -0.0249 0.039 Uiso 1 1 calc R U . . .
C14 C 0.21906(17) 0.6935(2) -0.0450(2) 0.0326(7) Uani 1 1 d . . . . .
H14 H 0.2009 0.6876 -0.1043 0.039 Uiso 1 1 calc R U . . .
C15 C 0.27166(15) 0.5159(2) 0.00548(18) 0.0240(6) Uani 1 1 d . . . . .
C16 C 0.30110(14) 0.4647(2) 0.08271(17) 0.0202(6) Uani 1 1 d . . . . .
C17 C 0.32088(15) 0.3635(2) 0.07989(18) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.3407 0.3251 0.1303 0.030 Uiso 1 1 calc R U . . .
C18 C 0.31234(17) 0.3175(2) 0.0048(2) 0.0348(7) Uani 1 1 d . . . . .
H18 H 0.3269 0.2486 0.0048 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2831(2) 0.3708(3) -0.0692(2) 0.0424(9) Uani 1 1 d . . . . .
H19 H 0.2775 0.3387 -0.1200 0.051 Uiso 1 1 calc R U . . .
C20 C 0.26164(19) 0.4719(3) -0.0702(2) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.2408 0.5094 -0.1211 0.045 Uiso 1 1 calc R U . . .
C21 C 0.28750(14) 0.3514(2) 0.26003(16) 0.0187(6) Uani 1 1 d . . . . .
H21 H 0.3062 0.2912 0.2919 0.022 Uiso 1 1 calc R U . . .
C22 C 0.17250(15) 0.2745(2) 0.21856(16) 0.0194(6) Uani 1 1 d . . . . .
C23 C 0.10744(15) 0.2879(2) 0.22830(18) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.0926 0.3545 0.2357 0.030 Uiso 1 1 calc R U . . .
C24 C 0.06417(17) 0.2049(2) 0.2273(2) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.0200 0.2152 0.2341 0.037 Uiso 1 1 calc R U . . .
C25 C 0.08456(17) 0.1076(2) 0.21642(19) 0.0312(7) Uani 1 1 d . . . . .
H25 H 0.0552 0.0509 0.2166 0.037 Uiso 1 1 calc R U . . .
C26 C 0.14840(17) 0.0937(2) 0.20532(18) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.1623 0.0269 0.1970 0.033 Uiso 1 1 calc R U . . .
C27 C 0.19247(16) 0.1758(2) 0.20617(17) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.2361 0.1650 0.1983 0.030 Uiso 1 1 calc R U . . .
C28 C 0.41008(15) 0.40684(19) 0.31615(17) 0.0197(6) Uani 1 1 d . . . . .
C29 C 0.43089(16) 0.3819(2) 0.40012(18) 0.0280(7) Uani 1 1 d . . . . .
H29 H 0.3943 0.3709 0.4205 0.034 Uiso 1 1 calc R U . . .
C30 C 0.50535(18) 0.3729(3) 0.4547(2) 0.0395(8) Uani 1 1 d . . . . .
H30 H 0.5192 0.3557 0.5119 0.047 Uiso 1 1 calc R U . . .
C31 C 0.55858(18) 0.3890(3) 0.4256(2) 0.0424(9) Uani 1 1 d . . . . .
H31 H 0.6091 0.3825 0.4625 0.051 Uiso 1 1 calc R U . . .
C32 C 0.53828(17) 0.4146(3) 0.3429(2) 0.0393(8) Uani 1 1 d . . . . .
H32 H 0.5751 0.4260 0.3231 0.047 Uiso 1 1 calc R U . . .
C33 C 0.46474(15) 0.4238(2) 0.2882(2) 0.0280(7) Uani 1 1 d . . . . .
H33 H 0.4515 0.4418 0.2313 0.034 Uiso 1 1 calc R U . . .
C34 C 0.28154(14) 0.6060(2) 0.33426(16) 0.0184(5) Uani 1 1 d . . . . .
H34 H 0.3003 0.6294 0.3906 0.022 Uiso 1 1 calc R U . . .
C35 C 0.19921(15) 0.51270(19) 0.36873(17) 0.0187(6) Uani 1 1 d . . . . .
C36 C 0.24887(16) 0.4733(2) 0.44536(18) 0.0238(6) Uani 1 1 d . . . . .
H36 H 0.2994 0.4681 0.4565 0.029 Uiso 1 1 calc R U . . .
C37 C 0.22546(19) 0.4416(2) 0.5057(2) 0.0322(7) Uani 1 1 d . . . . .
H37 H 0.2599 0.4149 0.5577 0.039 Uiso 1 1 calc R U . . .
C38 C 0.15215(19) 0.4488(2) 0.4902(2) 0.0337(7) Uani 1 1 d . . . . .
H38 H 0.1361 0.4282 0.5317 0.040 Uiso 1 1 calc R U . . .
C39 C 0.10210(18) 0.4863(3) 0.4139(2) 0.0335(7) Uani 1 1 d . . . . .
H39 H 0.0516 0.4908 0.4031 0.040 Uiso 1 1 calc R U . . .
C40 C 0.12461(16) 0.5172(2) 0.35303(19) 0.0260(6) Uani 1 1 d . . . . .
H40 H 0.0895 0.5415 0.3005 0.031 Uiso 1 1 calc R U . . .
C41 C 0.37360(15) 0.7067(2) 0.32653(17) 0.0199(6) Uani 1 1 d . . . . .
C42 C 0.36529(16) 0.7906(2) 0.36979(19) 0.0282(7) Uani 1 1 d . . . . .
H42 H 0.3202 0.8003 0.3746 0.034 Uiso 1 1 calc R U . . .
C43 C 0.42209(18) 0.8610(2) 0.4064(2) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.4156 0.9179 0.4360 0.043 Uiso 1 1 calc R U . . .
C44 C 0.48770(18) 0.8479(3) 0.3994(2) 0.0381(8) Uani 1 1 d . . . . .
H44 H 0.5269 0.8948 0.4250 0.046 Uiso 1 1 calc R U . . .
C45 C 0.49581(17) 0.7655(3) 0.3548(2) 0.0359(8) Uani 1 1 d . . . . .
H45 H 0.5407 0.7565 0.3494 0.043 Uiso 1 1 calc R U . . .
C46 C 0.43924(16) 0.6960(2) 0.31780(19) 0.0290(7) Uani 1 1 d . . . . .
H46 H 0.4453 0.6407 0.2863 0.035 Uiso 1 1 calc R U . . .
N9 N 0.3713(2) 0.1181(4) 0.2210(3) 0.0908(15) Uani 1 1 d . . . . .
C47 C 0.4249(3) 0.1238(3) 0.2793(3) 0.0566(11) Uani 1 1 d . . . . .
C48 C 0.4930(3) 0.1325(3) 0.3523(3) 0.0653(12) Uani 1 1 d . . . . .
H48A H 0.5241 0.0735 0.3557 0.098 Uiso 1 1 calc R U . . .
H48B H 0.4832 0.1350 0.4025 0.098 Uiso 1 1 calc R U . . .
H48C H 0.5183 0.1949 0.3487 0.098 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 C2 1.995(3) . ?
Pd1 C6 2.006(3) . ?
Pd1 N7 2.079(2) . ?
Pd1 N5 2.140(2) . ?
Pd1 Pd2 2.8851(5) . ?
Pd2 C12 1.988(3) . ?
Pd2 C16 2.004(3) . ?
Pd2 N6 2.082(2) . ?
Pd2 N8 2.142(2) . ?
N1 C2 1.345(3) . ?
N1 C3 1.381(4) . ?
N1 C1 1.460(4) . ?
N2 C2 1.364(3) . ?
N2 C4 1.377(4) . ?
N2 C5 1.415(4) . ?
N3 C12 1.358(3) . ?
N3 C13 1.383(4) . ?
N3 C11 1.454(4) . ?
N4 C12 1.360(4) . ?
N4 C14 1.379(4) . ?
N4 C15 1.419(4) . ?
N5 C21 1.323(3) . ?
N5 C22 1.411(3) . ?
N6 C21 1.315(3) . ?
N6 C28 1.415(3) . ?
N7 C34 1.322(3) . ?
N7 C35 1.411(3) . ?
N8 C34 1.315(3) . ?
N8 C41 1.419(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.337(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C10 1.386(4) . ?
C5 C6 1.399(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.339(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.383(4) . ?
C15 C16 1.403(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 C27 1.400(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.391(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.402(4) . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 C46 1.393(4) . ?
C42 C43 1.396(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N9 C47 1.133(6) . ?
C47 C48 1.432(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C6 79.94(11) . . ?
C2 Pd1 N7 170.94(10) . . ?
C6 Pd1 N7 92.68(10) . . ?
C2 Pd1 N5 101.17(10) . . ?
C6 Pd1 N5 177.77(9) . . ?
N7 Pd1 N5 86.39(8) . . ?
C2 Pd1 Pd2 94.31(7) . . ?
C6 Pd1 Pd2 101.43(7) . . ?
N7 Pd1 Pd2 81.94(6) . . ?
N5 Pd1 Pd2 80.46(6) . . ?
C12 Pd2 C16 79.88(11) . . ?
C12 Pd2 N6 170.92(10) . . ?
C16 Pd2 N6 92.05(10) . . ?
C12 Pd2 N8 101.08(10) . . ?
C16 Pd2 N8 178.09(10) . . ?
N6 Pd2 N8 87.10(9) . . ?
C12 Pd2 Pd1 95.99(7) . . ?
C16 Pd2 Pd1 101.77(7) . . ?
N6 Pd2 Pd1 81.47(6) . . ?
N8 Pd2 Pd1 79.80(6) . . ?
C2 N1 C3 110.8(2) . . ?
C2 N1 C1 125.7(2) . . ?
C3 N1 C1 123.5(2) . . ?
C2 N2 C4 111.3(2) . . ?
C2 N2 C5 116.6(2) . . ?
C4 N2 C5 132.1(2) . . ?
C12 N3 C13 110.6(3) . . ?
C12 N3 C11 125.5(2) . . ?
C13 N3 C11 123.9(2) . . ?
C12 N4 C14 111.2(3) . . ?
C12 N4 C15 116.4(2) . . ?
C14 N4 C15 132.5(3) . . ?
C21 N5 C22 117.2(2) . . ?
C21 N5 Pd1 120.52(17) . . ?
C22 N5 Pd1 121.00(17) . . ?
C21 N6 C28 118.4(2) . . ?
C21 N6 Pd2 123.43(18) . . ?
C28 N6 Pd2 118.19(17) . . ?
C34 N7 C35 116.8(2) . . ?
C34 N7 Pd1 122.26(17) . . ?
C35 N7 Pd1 120.83(17) . . ?
C34 N8 C41 116.0(2) . . ?
C34 N8 Pd2 120.64(18) . . ?
C41 N8 Pd2 122.00(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 104.2(2) . . ?
N1 C2 Pd1 140.5(2) . . ?
N2 C2 Pd1 114.85(19) . . ?
C4 C3 N1 107.6(3) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 106.1(3) . . ?
C3 C4 H4 126.9 . . ?
N2 C4 H4 126.9 . . ?
C10 C5 C6 123.9(3) . . ?
C10 C5 N2 123.3(3) . . ?
C6 C5 N2 112.8(2) . . ?
C7 C6 C5 116.1(3) . . ?
C7 C6 Pd1 128.7(2) . . ?
C5 C6 Pd1 115.1(2) . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 118.2(3) . . ?
C5 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 104.3(2) . . ?
N3 C12 Pd2 139.6(2) . . ?
N4 C12 Pd2 115.26(19) . . ?
C14 C13 N3 107.4(3) . . ?
C14 C13 H13 126.3 . . ?
N3 C13 H13 126.3 . . ?
C13 C14 N4 106.6(3) . . ?
C13 C14 H14 126.7 . . ?
N4 C14 H14 126.7 . . ?
C20 C15 C16 124.1(3) . . ?
C20 C15 N4 123.4(3) . . ?
C16 C15 N4 112.5(2) . . ?
C17 C16 C15 115.7(3) . . ?
C17 C16 Pd2 128.9(2) . . ?
C15 C16 Pd2 115.3(2) . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 117.8(3) . . ?
C15 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
N6 C21 N5 125.1(2) . . ?
N6 C21 H21 117.5 . . ?
N5 C21 H21 117.5 . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 N5 119.2(2) . . ?
C27 C22 N5 122.2(2) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 N6 119.1(2) . . ?
C29 C28 N6 122.2(2) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
N8 C34 N7 125.5(2) . . ?
N8 C34 H34 117.2 . . ?
N7 C34 H34 117.2 . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 N7 122.2(2) . . ?
C40 C35 N7 119.4(2) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.6(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 N8 122.6(2) . . ?
C46 C41 N8 119.0(2) . . ?
C41 C42 C43 121.1(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
N9 C47 C48 179.0(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 N2 -0.1(3) . . . . ?
C1 N1 C2 N2 178.9(2) . . . . ?
C3 N1 C2 Pd1 -171.7(2) . . . . ?
C1 N1 C2 Pd1 7.4(5) . . . . ?
C4 N2 C2 N1 0.1(3) . . . . ?
C5 N2 C2 N1 -179.9(2) . . . . ?
C4 N2 C2 Pd1 174.15(19) . . . . ?
C5 N2 C2 Pd1 -5.9(3) . . . . ?
C2 N1 C3 C4 0.1(3) . . . . ?
C1 N1 C3 C4 -178.9(3) . . . . ?
N1 C3 C4 N2 -0.1(3) . . . . ?
C2 N2 C4 C3 0.0(3) . . . . ?
C5 N2 C4 C3 -180.0(3) . . . . ?
C2 N2 C5 C10 179.9(3) . . . . ?
C4 N2 C5 C10 -0.1(5) . . . . ?
C2 N2 C5 C6 0.1(3) . . . . ?
C4 N2 C5 C6 -179.9(3) . . . . ?
C10 C5 C6 C7 4.1(4) . . . . ?
N2 C5 C6 C7 -176.0(2) . . . . ?
C10 C5 C6 Pd1 -174.1(2) . . . . ?
N2 C5 C6 Pd1 5.7(3) . . . . ?
C5 C6 C7 C8 -1.9(4) . . . . ?
Pd1 C6 C7 C8 176.1(2) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C7 C8 C9 C10 2.8(5) . . . . ?
C6 C5 C10 C9 -2.9(4) . . . . ?
N2 C5 C10 C9 177.3(3) . . . . ?
C8 C9 C10 C5 -0.7(5) . . . . ?
C13 N3 C12 N4 1.3(3) . . . . ?
C11 N3 C12 N4 -178.5(2) . . . . ?
C13 N3 C12 Pd2 -166.8(2) . . . . ?
C11 N3 C12 Pd2 13.4(5) . . . . ?
C14 N4 C12 N3 -1.2(3) . . . . ?
C15 N4 C12 N3 179.9(2) . . . . ?
C14 N4 C12 Pd2 170.37(19) . . . . ?
C15 N4 C12 Pd2 -8.6(3) . . . . ?
C12 N3 C13 C14 -1.0(3) . . . . ?
C11 N3 C13 C14 178.8(3) . . . . ?
N3 C13 C14 N4 0.3(3) . . . . ?
C12 N4 C14 C13 0.6(3) . . . . ?
C15 N4 C14 C13 179.3(3) . . . . ?
C12 N4 C15 C20 -175.1(3) . . . . ?
C14 N4 C15 C20 6.1(5) . . . . ?
C12 N4 C15 C16 4.4(3) . . . . ?
C14 N4 C15 C16 -174.3(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
N4 C15 C16 C17 -179.3(2) . . . . ?
C20 C15 C16 Pd2 -178.7(2) . . . . ?
N4 C15 C16 Pd2 1.8(3) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
Pd2 C16 C17 C18 179.3(2) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C16 C15 C20 C19 -0.9(5) . . . . ?
N4 C15 C20 C19 178.6(3) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C28 N6 C21 N5 169.6(2) . . . . ?
Pd2 N6 C21 N5 -8.2(4) . . . . ?
C22 N5 C21 N6 171.8(2) . . . . ?
Pd1 N5 C21 N6 -21.0(4) . . . . ?
C21 N5 C22 C23 139.8(3) . . . . ?
Pd1 N5 C22 C23 -27.4(3) . . . . ?
C21 N5 C22 C27 -41.5(4) . . . . ?
Pd1 N5 C22 C27 151.3(2) . . . . ?
C27 C22 C23 C24 1.2(4) . . . . ?
N5 C22 C23 C24 180.0(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C23 C22 C27 C26 -1.2(4) . . . . ?
N5 C22 C27 C26 -179.9(3) . . . . ?
C21 N6 C28 C33 137.5(3) . . . . ?
Pd2 N6 C28 C33 -44.5(3) . . . . ?
C21 N6 C28 C29 -44.9(4) . . . . ?
Pd2 N6 C28 C29 133.0(2) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
N6 C28 C29 C30 -178.4(3) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C28 -0.3(5) . . . . ?
C29 C28 C33 C32 0.8(4) . . . . ?
N6 C28 C33 C32 178.5(3) . . . . ?
C41 N8 C34 N7 171.0(2) . . . . ?
Pd2 N8 C34 N7 -22.2(4) . . . . ?
C35 N7 C34 N8 168.7(3) . . . . ?
Pd1 N7 C34 N8 -8.2(4) . . . . ?
C34 N7 C35 C36 -43.6(3) . . . . ?
Pd1 N7 C35 C36 133.4(2) . . . . ?
C34 N7 C35 C40 135.7(3) . . . . ?
Pd1 N7 C35 C40 -47.4(3) . . . . ?
C40 C35 C36 C37 -1.6(4) . . . . ?
N7 C35 C36 C37 177.7(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C35 -1.2(5) . . . . ?
C36 C35 C40 C39 2.2(4) . . . . ?
N7 C35 C40 C39 -177.1(3) . . . . ?
C34 N8 C41 C42 -41.6(4) . . . . ?
Pd2 N8 C41 C42 151.9(2) . . . . ?
C34 N8 C41 C46 139.9(3) . . . . ?
Pd2 N8 C41 C46 -26.6(3) . . . . ?
C46 C41 C42 C43 -2.2(4) . . . . ?
N8 C41 C42 C43 179.2(3) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C44 C45 C46 C41 -1.4(5) . . . . ?
C42 C41 C46 C45 2.8(4) . . . . ?
N8 C41 C46 C45 -178.7(3) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.092

