# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2129670'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 N4 Pd'
_chemical_formula_sum            'C26 H32 N4 Pd'
_chemical_formula_weight         506.95
_chemical_absolute_configuration syn
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.9688(3)
_cell_length_b                   15.8749(6)
_cell_length_c                   16.3925(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2333.94(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20141
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8961.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0790
0.00 -1.00 -1.00 0.0300
0.00 0.00 -1.00 0.0190
0.00 1.00 0.00 0.0400
1.00 -1.00 1.00 0.0560
-1.00 1.00 -1.00 0.0860
-1.00 1.00 1.00 0.1100
0.00 1.00 -1.00 0.0320
0.00 -1.00 1.00 0.0300
1.00 2.00 1.00 0.0530
0.00 0.00 1.00 0.0320

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4079
_reflns_number_total             4119
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.378
_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)+9.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98251
 0.01749
2. Rigid bond restraints
 N4, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C9(H9A,H9B), C15(H15A,H15B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19),
 C20(H20), C21(H21)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.85658(7) 0.41038(4) 0.60707(3) 0.01463(14) Uani 1 1 d . . . . .
N1 N 0.6468(9) 0.3926(4) 0.5440(3) 0.0175(14) Uani 1 1 d . . . . .
N2 N 0.8731(8) 0.5060(4) 0.5139(4) 0.0174(14) Uani 1 1 d . . . . .
N3 N 0.5855(8) 0.5850(5) 0.6198(4) 0.0279(16) Uani 1 1 d . . . . .
N4 N 0.8873(9) 0.3310(5) 0.3987(5) 0.037(2) Uani 1 1 d . U . . .
C1 C 0.7818(13) 0.2931(6) 0.4562(6) 0.036(3) Uani 1 1 d . . . . .
H1A H 0.835324 0.281610 0.507840 0.043 Uiso 1 1 calc R U . . .
H1B H 0.749331 0.238221 0.433747 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6449(13) 0.3439(5) 0.4759(4) 0.0236(18) Uani 1 1 d . . . . .
C3 C 0.5197(12) 0.3400(6) 0.4261(5) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.518735 0.304503 0.379465 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3984(11) 0.3878(7) 0.4449(5) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.313168 0.386456 0.410577 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3982(10) 0.4383(7) 0.5137(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.313198 0.470959 0.527578 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5257(10) 0.4401(6) 0.5619(5) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.5381(10) 0.4983(6) 0.6348(5) 0.027(2) Uani 1 1 d . . . . .
H7A H 0.439532 0.500183 0.661982 0.032 Uiso 1 1 calc R U . . .
H7B H 0.609075 0.472770 0.673919 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4911(12) 0.6322(7) 0.5633(6) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.512569 0.692456 0.568346 0.054 Uiso 1 1 calc R U . . .
H8B H 0.386040 0.621855 0.576326 0.054 Uiso 1 1 calc R U . . .
H8C H 0.511397 0.613797 0.507291 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7449(9) 0.6008(5) 0.6093(6) 0.0253(18) Uani 1 1 d . . . . .
H9A H 0.799014 0.566955 0.650507 0.030 Uiso 1 1 calc R U . . .
H9B H 0.763607 0.660790 0.622017 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8141(9) 0.5822(6) 0.5262(5) 0.0200(17) Uani 1 1 d . . . . .
C11 C 0.8076(11) 0.6413(6) 0.4638(6) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.765539 0.695234 0.474001 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8613(11) 0.6226(6) 0.3877(6) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.857347 0.662608 0.344702 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9215(11) 0.5432(7) 0.3756(5) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.959970 0.528273 0.323560 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9261(10) 0.4852(7) 0.4392(5) 0.028(2) Uani 1 1 d . U . . .
C15 C 0.9869(11) 0.3966(7) 0.4273(5) 0.037(3) Uani 1 1 d . U . . .
H15A H 1.070793 0.400240 0.388219 0.045 Uiso 1 1 calc R U . . .
H15B H 1.028985 0.377867 0.480073 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8225(13) 0.3474(7) 0.3171(5) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.756320 0.396401 0.319973 0.063 Uiso 1 1 calc R U . . .
H16B H 0.765553 0.298021 0.299277 0.063 Uiso 1 1 calc R U . . .
H16C H 0.902860 0.358549 0.278034 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8465(11) 0.3229(4) 0.6943(4) 0.0155(15) Uani 1 1 d . . . . .
C18 C 0.7419(9) 0.2554(5) 0.6983(5) 0.0161(17) Uani 1 1 d . . . . .
H18 H 0.664528 0.251858 0.658855 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7516(10) 0.1950(5) 0.7589(5) 0.0226(19) Uani 1 1 d . . . . .
H19 H 0.680231 0.150877 0.760960 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8655(12) 0.1983(5) 0.8171(5) 0.0244(18) Uani 1 1 d . . . . .
H20 H 0.874465 0.155381 0.857203 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9655(10) 0.2653(5) 0.8155(5) 0.0214(19) Uani 1 1 d . . . . .
H21 H 1.040814 0.269177 0.856042 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9563(9) 0.3261(5) 0.7555(5) 0.0140(17) Uani 1 1 d . . . . .
C23 C 1.0559(9) 0.4026(6) 0.7506(4) 0.0159(16) Uani 1 1 d . . . . .
C24 C 1.0603(9) 0.4280(5) 0.6599(5) 0.0179(19) Uani 1 1 d . . . . .
H24A H 1.135908 0.393699 0.631007 0.021 Uiso 1 1 calc R U . . .
H24B H 1.089470 0.487970 0.655110 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9810(11) 0.4756(6) 0.7982(5) 0.024(2) Uani 1 1 d . . . . .
H25A H 1.035922 0.527957 0.788437 0.035 Uiso 1 1 calc R U . . .
H25B H 0.981823 0.462691 0.856699 0.035 Uiso 1 1 calc R U . . .
H25C H 0.877749 0.482186 0.779679 0.035 Uiso 1 1 calc R U . . .
C26 C 1.2143(10) 0.3911(7) 0.7853(6) 0.032(3) Uani 1 1 d . . . . .
H26A H 1.261428 0.342140 0.759706 0.048 Uiso 1 1 calc R U . . .
H26B H 1.208480 0.382369 0.844404 0.048 Uiso 1 1 calc R U . . .
H26C H 1.273562 0.441639 0.773918 0.048 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 2.165(8) . ?
Pd1 N2 2.158(6) . ?
Pd1 C17 1.996(7) . ?
Pd1 C24 2.042(8) . ?
N1 C2 1.358(9) . ?
N1 C6 1.354(12) . ?
N2 C10 1.336(11) . ?
N2 C14 1.354(11) . ?
N3 C7 1.461(13) . ?
N3 C8 1.461(11) . ?
N3 C9 1.462(11) . ?
N4 C1 1.465(14) . ?
N4 C15 1.449(14) . ?
N4 C16 1.482(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.503(15) . ?
C2 C3 1.390(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(12) . ?
C6 C7 1.515(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(12) . ?
C10 C11 1.390(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(13) . ?
C14 C15 1.521(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.426(12) . ?
C17 C22 1.406(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(11) . ?
C22 C23 1.510(11) . ?
C23 C24 1.541(10) . ?
C23 C25 1.551(12) . ?
C23 C26 1.541(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N2 Pd1 N1 79.2(2) . . ?
C17 Pd1 N1 102.3(3) . . ?
C17 Pd1 N2 178.5(4) . . ?
C17 Pd1 C24 80.3(3) . . ?
C24 Pd1 N1 176.6(3) . . ?
C24 Pd1 N2 98.2(3) . . ?
C2 N1 Pd1 118.5(7) . . ?
C6 N1 Pd1 121.4(5) . . ?
C6 N1 C2 119.0(8) . . ?
C10 N2 Pd1 120.2(5) . . ?
C10 N2 C14 119.7(7) . . ?
C14 N2 Pd1 119.5(6) . . ?
C7 N3 C8 114.9(8) . . ?
C7 N3 C9 117.8(7) . . ?
C8 N3 C9 113.8(8) . . ?
C1 N4 C16 113.5(9) . . ?
C15 N4 C1 119.0(7) . . ?
C15 N4 C16 114.0(8) . . ?
N4 C1 H1A 108.2 . . ?
N4 C1 H1B 108.2 . . ?
N4 C1 C2 116.4(7) . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
N1 C2 C1 118.1(9) . . ?
N1 C2 C3 121.2(10) . . ?
C3 C2 C1 120.7(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(9) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 121.7(8) . . ?
N1 C6 C7 116.9(7) . . ?
C5 C6 C7 121.4(9) . . ?
N3 C7 C6 117.6(7) . . ?
N3 C7 H7A 107.9 . . ?
N3 C7 H7B 107.9 . . ?
C6 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 107.8 . . ?
N3 C9 H9B 107.8 . . ?
N3 C9 C10 118.0(7) . . ?
H9A C9 H9B 107.1 . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
N2 C10 C9 118.1(7) . . ?
N2 C10 C11 121.2(8) . . ?
C11 C10 C9 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(8) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(9) . . ?
C14 C13 H13 119.8 . . ?
N2 C14 C13 120.4(9) . . ?
N2 C14 C15 117.9(8) . . ?
C13 C14 C15 121.7(8) . . ?
N4 C15 C14 119.0(8) . . ?
N4 C15 H15A 107.6 . . ?
N4 C15 H15B 107.6 . . ?
C14 C15 H15A 107.6 . . ?
C14 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Pd1 125.8(6) . . ?
C22 C17 Pd1 117.0(6) . . ?
C22 C17 C18 117.1(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C23 114.0(7) . . ?
C21 C22 C17 121.6(7) . . ?
C21 C22 C23 124.4(7) . . ?
C22 C23 C24 106.1(6) . . ?
C22 C23 C25 108.5(6) . . ?
C22 C23 C26 115.5(7) . . ?
C24 C23 C25 107.5(7) . . ?
C26 C23 C24 111.3(7) . . ?
C26 C23 C25 107.6(7) . . ?
Pd1 C24 H24A 109.6 . . ?
Pd1 C24 H24B 109.6 . . ?
C23 C24 Pd1 110.5(5) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Pd1 N1 C2 C1 10.4(9) . . . . ?
Pd1 N1 C2 C3 -170.4(6) . . . . ?
Pd1 N1 C6 C5 169.9(6) . . . . ?
Pd1 N1 C6 C7 -7.3(9) . . . . ?
Pd1 N2 C10 C9 3.9(9) . . . . ?
Pd1 N2 C10 C11 -172.2(6) . . . . ?
Pd1 N2 C14 C13 172.5(7) . . . . ?
Pd1 N2 C14 C15 -6.2(11) . . . . ?
Pd1 C17 C18 C19 175.6(6) . . . . ?
Pd1 C17 C22 C21 -175.5(6) . . . . ?
Pd1 C17 C22 C23 6.7(9) . . . . ?
N1 C2 C3 C4 1.8(13) . . . . ?
N1 C6 C7 N3 93.2(9) . . . . ?
N2 C10 C11 C12 0.2(13) . . . . ?
N2 C14 C15 N4 91.7(11) . . . . ?
N3 C9 C10 N2 -92.1(9) . . . . ?
N3 C9 C10 C11 84.1(10) . . . . ?
N4 C1 C2 N1 -95.6(9) . . . . ?
N4 C1 C2 C3 85.2(11) . . . . ?
C1 N4 C15 C14 -77.1(11) . . . . ?
C1 C2 C3 C4 -179.0(8) . . . . ?
C2 N1 C6 C5 1.8(12) . . . . ?
C2 N1 C6 C7 -175.4(7) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
C3 C4 C5 C6 1.1(13) . . . . ?
C4 C5 C6 N1 -1.4(13) . . . . ?
C4 C5 C6 C7 175.7(8) . . . . ?
C5 C6 C7 N3 -84.0(11) . . . . ?
C6 N1 C2 C1 178.8(8) . . . . ?
C6 N1 C2 C3 -2.0(11) . . . . ?
C7 N3 C9 C10 80.3(9) . . . . ?
C8 N3 C7 C6 58.2(10) . . . . ?
C8 N3 C9 C10 -58.6(10) . . . . ?
C9 N3 C7 C6 -80.3(10) . . . . ?
C9 C10 C11 C12 -175.8(8) . . . . ?
C10 N2 C14 C13 0.9(13) . . . . ?
C10 N2 C14 C15 -177.7(8) . . . . ?
C10 C11 C12 C13 0.0(14) . . . . ?
C11 C12 C13 C14 0.2(14) . . . . ?
C12 C13 C14 N2 -0.7(14) . . . . ?
C12 C13 C14 C15 178.0(9) . . . . ?
C13 C14 C15 N4 -86.9(12) . . . . ?
C14 N2 C10 C9 175.4(8) . . . . ?
C14 N2 C10 C11 -0.7(12) . . . . ?
C15 N4 C1 C2 77.6(11) . . . . ?
C16 N4 C1 C2 -61.0(10) . . . . ?
C16 N4 C15 C14 61.3(11) . . . . ?
C17 C18 C19 C20 -0.7(13) . . . . ?
C17 C22 C23 C24 -28.3(9) . . . . ?
C17 C22 C23 C25 87.0(8) . . . . ?
C17 C22 C23 C26 -152.2(7) . . . . ?
C18 C17 C22 C21 1.9(12) . . . . ?
C18 C17 C22 C23 -175.9(7) . . . . ?
C18 C19 C20 C21 2.7(14) . . . . ?
C19 C20 C21 C22 -2.4(13) . . . . ?
C20 C21 C22 C17 0.1(13) . . . . ?
C20 C21 C22 C23 177.6(8) . . . . ?
C21 C22 C23 C24 153.9(8) . . . . ?
C21 C22 C23 C25 -90.8(9) . . . . ?
C21 C22 C23 C26 30.1(11) . . . . ?
C22 C17 C18 C19 -1.6(12) . . . . ?
C22 C23 C24 Pd1 37.4(8) . . . . ?
C25 C23 C24 Pd1 -78.5(7) . . . . ?
C26 C23 C24 Pd1 163.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98251
2 0.01749

####################################################################### 
# 
# 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_l6813
_database_code_depnum_ccdc_archive 'CCDC 2129672'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 N4 Pd, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C30 H38 Cl2 N6 O8 Pd'
_chemical_formula_weight         787.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

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

_cell_length_a                   17.1932(5)
_cell_length_b                   11.4548(3)
_cell_length_c                   8.6473(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1703.04(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.00

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'sadabs v2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37189
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         31.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5494
_reflns_number_gt                5111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+0.2948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2196 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.028(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5494
_refine_ls_number_parameters     234
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.055
_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 1.0000 0.64814(2) 0.02332(3) 0.01737(6) Uani 1 2 d S T P . .
Cl1 Cl 0.78103(4) 0.70942(6) 0.54156(10) 0.03290(17) Uani 1 1 d D . . . .
O1 O 0.7122(2) 0.7099(3) 0.6323(5) 0.0747(11) Uani 1 1 d D . . . .
O2 O 0.81009(17) 0.5917(2) 0.5387(4) 0.0565(7) Uani 1 1 d D . . . .
O3 O 0.76295(19) 0.7417(2) 0.3875(3) 0.0533(7) Uani 1 1 d D . . . .
O4 O 0.83499(19) 0.7877(3) 0.6074(4) 0.0696(10) Uani 1 1 d D . . . .
N1 N 1.0000 0.5207(4) 0.1923(5) 0.0221(9) Uani 1 2 d S T P . .
N2 N 1.0000 0.5052(4) -0.1218(5) 0.0202(8) Uani 1 2 d S T P . .
N3 N 0.87886(11) 0.60915(16) 0.0280(4) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.9316(2) 0.4749(3) 0.2330(4) 0.0234(6) Uani 1 1 d . . . . .
C2 C 0.8640(2) 0.5470(3) 0.1795(4) 0.0251(7) Uani 1 1 d . . . . .
H2A H 0.8516 0.6057 0.2598 0.030 Uiso 1 1 calc R U . . .
H2B H 0.8180 0.4957 0.1676 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8638(2) 0.5291(3) -0.1076(5) 0.0275(8) Uani 1 1 d . . . . .
H3A H 0.8181 0.4796 -0.0845 0.033 Uiso 1 1 calc R U . . .
H3B H 0.8513 0.5768 -0.1998 0.033 Uiso 1 1 calc R U . . .
C4 C 0.93161(19) 0.4525(3) -0.1437(4) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.9297(2) 0.3760(3) 0.3246(4) 0.0301(7) Uani 1 1 d . . . . .
H5 H 0.8817 0.3420 0.3554 0.036 Uiso 1 1 calc R U . . .
C6 C 1.0000 0.3284(4) 0.3697(6) 0.0333(10) Uani 1 2 d S T P . .
H6 H 1.0000 0.2609 0.4336 0.040 Uiso 1 2 calc R U P . .
C7 C 0.9295(2) 0.3395(3) -0.2024(4) 0.0314(7) Uani 1 1 d . . . . .
H7 H 0.8816 0.3008 -0.2212 0.038 Uiso 1 1 calc R U . . .
C8 C 1.0000 0.2855(4) -0.2326(5) 0.0338(10) Uani 1 2 d S T P . .
H8 H 1.0000 0.2091 -0.2753 0.041 Uiso 1 2 calc R U P . .
C9 C 1.0000 0.7859(5) 0.1669(6) 0.0214(10) Uani 1 2 d S T P . .
C10 C 1.0000 0.7734(4) 0.3267(5) 0.0267(8) Uani 1 2 d S T P . .
H10 H 1.0000 0.6979 0.3723 0.032 Uiso 1 2 calc R U P . .
C11 C 1.0000 0.8719(4) 0.4184(5) 0.0309(9) Uani 1 2 d S T P . .
H11 H 1.0000 0.8645 0.5278 0.037 Uiso 1 2 calc R U P . .
C12 C 0.82154(14) 0.7065(2) 0.0194(5) 0.0304(5) Uani 1 1 d . . . . .
H12A H 0.8312 0.7616 0.1039 0.046 Uiso 1 1 calc R U . . .
H12B H 0.7687 0.6750 0.0286 0.046 Uiso 1 1 calc R U . . .
H12C H 0.8270 0.7468 -0.0799 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0000 0.9925(4) 0.1924(6) 0.0302(9) Uani 1 2 d S T P . .
H13 H 1.0000 1.0683 0.1477 0.036 Uiso 1 2 calc R U P . .
C14 C 1.0000 0.8946(4) 0.0957(6) 0.0205(9) Uani 1 2 d S T P . .
C15 C 1.0000 0.9016(4) -0.0788(6) 0.0230(10) Uani 1 2 d S T P . .
C16 C 1.0000 0.7746(4) -0.1454(6) 0.0210(10) Uani 1 2 d S T P . .
H16A H 1.0465 0.7642 -0.2115 0.025 Uiso 0.5 1 calc R U P . .
H16B H 0.9535 0.7642 -0.2115 0.025 Uiso 0.5 1 calc R U P . .
C17 C 0.92743(18) 0.9678(2) -0.1340(4) 0.0329(7) Uani 1 1 d . . . . .
H17A H 0.8807 0.9285 -0.0951 0.049 Uiso 1 1 calc R U . . .
H17B H 0.9263 0.9689 -0.2473 0.049 Uiso 1 1 calc R U . . .
H17C H 0.9290 1.0480 -0.0948 0.049 Uiso 1 1 calc R U . . .
C18 C 1.0000 0.9814(4) 0.3511(6) 0.0318(9) Uani 1 2 d S T P . .
H18 H 1.0000 1.0492 0.4145 0.038 Uiso 1 2 calc R U P . .
N1S N 0.65577(19) 0.8565(2) 1.0268(8) 0.0536(7) Uani 1 1 d . . . . .
C1S C 0.6776(2) 0.9126(3) 0.9275(5) 0.0421(9) Uani 1 1 d . . . . .
C2S C 0.7047(2) 0.9830(3) 0.7980(6) 0.0507(10) Uani 1 1 d . . . . .
H2SA H 0.7468 0.9419 0.7444 0.076 Uiso 1 1 calc R U . . .
H2SB H 0.7240 1.0581 0.8364 0.076 Uiso 1 1 calc R U . . .
H2SC H 0.6616 0.9965 0.7260 0.076 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 C9 2.008(5) . ?
Pd1 C16 2.056(5) . ?
Pd1 N2 2.063(4) . ?
Pd1 N1 2.066(4) . ?
Pd1 N3 2.1305(18) . ?
Pd1 N3 2.1305(18) 4_755 ?
Cl1 O4 1.410(3) . ?
Cl1 O3 1.417(3) . ?
Cl1 O1 1.421(3) . ?
Cl1 O2 1.438(2) . ?
N1 C1 1.335(4) . ?
N1 C1 1.335(4) 4_755 ?
N2 C4 1.335(4) 4_755 ?
N2 C4 1.335(4) . ?
N3 C12 1.490(3) . ?
N3 C3 1.511(5) . ?
N3 C2 1.513(5) . ?
C1 C5 1.382(4) . ?
C1 C2 1.500(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.492(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C7 1.390(4) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C5 1.383(4) 4_755 ?
C6 H6 0.9500 . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C7 1.385(4) 4_755 ?
C8 H8 0.9500 . ?
C9 C14 1.389(7) . ?
C9 C10 1.390(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C18 1.383(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.378(7) . ?
C13 C14 1.399(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.511(6) . ?
C15 C17 1.536(4) 4_755 ?
C15 C17 1.536(4) . ?
C15 C16 1.565(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
N1S C1S 1.137(6) . ?
C1S C2S 1.457(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
C9 Pd1 C16 83.39(17) . . ?
C9 Pd1 N2 179.3(2) . . ?
C16 Pd1 N2 97.34(19) . . ?
C9 Pd1 N1 96.8(2) . . ?
C16 Pd1 N1 179.8(2) . . ?
N2 Pd1 N1 82.48(14) . . ?
C9 Pd1 N3 98.81(8) . . ?
C16 Pd1 N3 99.27(8) . . ?
N2 Pd1 N3 81.09(7) . . ?
N1 Pd1 N3 80.70(8) . . ?
C9 Pd1 N3 98.81(8) . 4_755 ?
C16 Pd1 N3 99.27(8) . 4_755 ?
N2 Pd1 N3 81.09(7) . 4_755 ?
N1 Pd1 N3 80.70(8) . 4_755 ?
N3 Pd1 N3 155.70(10) . 4_755 ?
O4 Cl1 O3 111.0(2) . . ?
O4 Cl1 O1 108.8(2) . . ?
O3 Cl1 O1 109.6(2) . . ?
O4 Cl1 O2 112.0(2) . . ?
O3 Cl1 O2 107.73(19) . . ?
O1 Cl1 O2 107.65(19) . . ?
C1 N1 C1 123.5(4) . 4_755 ?
C1 N1 Pd1 117.7(2) . . ?
C1 N1 Pd1 117.7(2) 4_755 . ?
C4 N2 C4 123.4(4) 4_755 . ?
C4 N2 Pd1 116.4(2) 4_755 . ?
C4 N2 Pd1 116.4(2) . . ?
C12 N3 C3 107.6(3) . . ?
C12 N3 C2 106.5(3) . . ?
C3 N3 C2 110.9(2) . . ?
C12 N3 Pd1 119.27(14) . . ?
C3 N3 Pd1 106.26(19) . . ?
C2 N3 Pd1 106.28(19) . . ?
N1 C1 C5 119.6(3) . . ?
N1 C1 C2 112.7(3) . . ?
C5 C1 C2 127.5(3) . . ?
C1 C2 N3 113.3(3) . . ?
C1 C2 H2A 108.9 . . ?
N3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
N3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 N3 112.7(3) . . ?
C4 C3 H3A 109.1 . . ?
N3 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N3 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C7 119.7(3) . . ?
N2 C4 C3 113.1(3) . . ?
C7 C4 C3 127.1(3) . . ?
C1 C5 C6 117.6(3) . . ?
C1 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C5 122.0(4) 4_755 . ?
C5 C6 H6 119.0 4_755 . ?
C5 C6 H6 119.0 . . ?
C8 C7 C4 117.5(3) . . ?
C8 C7 H7 121.2 . . ?
C4 C7 H7 121.2 . . ?
C7 C8 C7 122.0(4) 4_755 . ?
C7 C8 H8 119.0 4_755 . ?
C7 C8 H8 119.0 . . ?
C14 C9 C10 122.2(5) . . ?
C14 C9 Pd1 115.5(4) . . ?
C10 C9 Pd1 122.3(4) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C18 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C18 C11 H11 120.0 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.4(4) . . ?
C18 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 117.0(5) . . ?
C9 C14 C15 119.3(5) . . ?
C13 C14 C15 123.7(5) . . ?
C14 C15 C17 109.7(3) . 4_755 ?
C14 C15 C17 109.7(3) . . ?
C17 C15 C17 108.7(4) 4_755 . ?
C14 C15 C16 108.6(5) . . ?
C17 C15 C16 110.1(3) 4_755 . ?
C17 C15 C16 110.1(3) . . ?
C15 C16 Pd1 113.2(3) . . ?
C15 C16 H16A 108.9 . . ?
Pd1 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
Pd1 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 C11 120.2(4) . . ?
C13 C18 H18 119.9 . . ?
C11 C18 H18 119.9 . . ?
N1S C1S C2S 178.8(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
C1 N1 C1 C5 1.2(7) 4_755 . . . ?
Pd1 N1 C1 C5 168.6(3) . . . . ?
C1 N1 C1 C2 176.9(3) 4_755 . . . ?
Pd1 N1 C1 C2 -15.7(4) . . . . ?
N1 C1 C2 N3 32.5(4) . . . . ?
C5 C1 C2 N3 -152.3(3) . . . . ?
C12 N3 C2 C1 -160.1(3) . . . . ?
C3 N3 C2 C1 83.1(3) . . . . ?
Pd1 N3 C2 C1 -32.0(3) . . . . ?
C12 N3 C3 C4 160.7(3) . . . . ?
C2 N3 C3 C4 -83.2(3) . . . . ?
Pd1 N3 C3 C4 31.9(3) . . . . ?
C4 N2 C4 C7 -4.6(7) 4_755 . . . ?
Pd1 N2 C4 C7 -162.1(3) . . . . ?
C4 N2 C4 C3 178.6(3) 4_755 . . . ?
Pd1 N2 C4 C3 21.0(4) . . . . ?
N3 C3 C4 N2 -36.0(4) . . . . ?
N3 C3 C4 C7 147.4(3) . . . . ?
N1 C1 C5 C6 -0.2(5) . . . . ?
C2 C1 C5 C6 -175.1(4) . . . . ?
C1 C5 C6 C5 -0.7(7) . . . 4_755 ?
N2 C4 C7 C8 1.4(5) . . . . ?
C3 C4 C7 C8 177.8(4) . . . . ?
C4 C7 C8 C7 1.6(7) . . . 4_755 ?
C14 C9 C10 C11 0.000(2) . . . . ?
Pd1 C9 C10 C11 180.000(1) . . . . ?
C9 C10 C11 C18 0.000(2) . . . . ?
C10 C9 C14 C13 0.000(2) . . . . ?
Pd1 C9 C14 C13 180.000(1) . . . . ?
C10 C9 C14 C15 180.000(2) . . . . ?
Pd1 C9 C14 C15 0.000(1) . . . . ?
C18 C13 C14 C9 0.000(2) . . . . ?
C18 C13 C14 C15 180.000(2) . . . . ?
C9 C14 C15 C17 -120.4(3) . . . 4_755 ?
C13 C14 C15 C17 59.6(3) . . . 4_755 ?
C9 C14 C15 C17 120.4(3) . . . . ?
C13 C14 C15 C17 -59.6(3) . . . . ?
C9 C14 C15 C16 0.000(1) . . . . ?
C13 C14 C15 C16 180.000(2) . . . . ?
C14 C15 C16 Pd1 0.000(1) . . . . ?
C17 C15 C16 Pd1 120.1(3) 4_755 . . . ?
C17 C15 C16 Pd1 -120.1(3) . . . . ?
C14 C13 C18 C11 0.000(2) . . . . ?
C10 C11 C18 C13 0.000(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
# C2 H2A Cl1  0.99 2.97 3.911(4) 159.2 . 
# C3 H3A Cl1  0.99 2.96 3.915(4) 161.7 2_664 
# C3 H3B Cl1  0.99 2.96 3.937(4) 168.5 1_554 
# C2S H2SA O4  0.98 2.61 3.569(6) 165.6 . 
C2 H2A O2 0.99 2.52 3.282(5) 133.5 .
C2 H2A O3 0.99 2.44 3.350(5) 152.2 .
C2 H2B O1 0.99 2.43 3.247(5) 139.3 2_664
C3 H3A O2 0.99 2.58 3.529(5) 160.6 2_664
C3 H3B O2 0.99 2.38 3.274(5) 150.5 1_554
C5 H5 O1 0.95 2.58 3.111(4) 115.3 2_664
C2S H2SB O3 0.98 2.35 3.294(5) 162.6 2_675

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_l13213
_database_code_depnum_ccdc_archive 'CCDC 2129671'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 Cl N4 Pd, C8 H18 Cl Li O7, Cl O4'
_chemical_formula_sum            'C34 H51 Cl3 Li N4 O11 Pd'
_chemical_formula_weight         911.47

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.0733(11)
_cell_length_b                   18.7386(15)
_cell_length_c                   15.8690(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.564(5)
_cell_angle_gamma                90
_cell_volume                     3943.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5187
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      23.33

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'sadabs v2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45191
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7230
_reflns_number_gt                4338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+10.9074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     502
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.015
_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 0.99015(4) 0.62765(3) 0.16785(3) 0.02534(16) Uani 1 1 d . . . . .
Cl1 Cl 1.10034(13) 0.54691(8) 0.13219(10) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.8890(4) 0.6927(3) 0.1996(3) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.8888(4) 0.5489(3) 0.1895(3) 0.0268(12) Uani 1 1 d . . . . .
N3 N 1.0412(4) 0.6141(3) 0.3268(3) 0.0298(13) Uani 1 1 d . . . . .
N4 N 0.8597(4) 0.6296(3) 0.0335(3) 0.0267(12) Uani 1 1 d . . . . .
C1 C 0.8019(5) 0.7082(3) 0.1332(4) 0.0266(15) Uani 1 1 d . . . . .
C2 C 0.7195(5) 0.7346(3) 0.1517(4) 0.0320(16) Uani 1 1 d . . . . .
H2 H 0.6600 0.7480 0.1046 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7252(5) 0.7412(3) 0.2404(5) 0.0385(18) Uani 1 1 d . . . . .
H3 H 0.6698 0.7598 0.2549 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8125(5) 0.7203(3) 0.3077(4) 0.0302(16) Uani 1 1 d . . . . .
H4 H 0.8160 0.7226 0.3685 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8933(5) 0.6965(3) 0.2864(4) 0.0255(15) Uani 1 1 d . . . . .
C6 C 0.9918(5) 0.6760(3) 0.3540(4) 0.0279(15) Uani 1 1 d . . . . .
H6A H 1.0380 0.7175 0.3651 0.033 Uiso 1 1 calc R U . . .
H6B H 0.9810 0.6643 0.4109 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9980(5) 0.5451(3) 0.3417(4) 0.0344(17) Uani 1 1 d . . . . .
H7A H 0.9909 0.5456 0.4018 0.041 Uiso 1 1 calc R U . . .
H7B H 1.0452 0.5063 0.3407 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8964(6) 0.5298(3) 0.2726(4) 0.0358(12) Uani 1 1 d . . . . .
C9 C 0.8180(6) 0.4980(3) 0.2919(5) 0.0358(12) Uani 1 1 d . . . . .
H9 H 0.8245 0.4853 0.3516 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7304(6) 0.4850(4) 0.2229(5) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.6763 0.4610 0.2340 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7201(6) 0.5069(3) 0.1358(5) 0.0404(18) Uani 1 1 d . . . . .
H11 H 0.6589 0.4997 0.0877 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8020(5) 0.5392(3) 0.1222(4) 0.0300(16) Uani 1 1 d . . . . .
C13 C 0.8019(5) 0.5626(3) 0.0319(4) 0.0314(16) Uani 1 1 d . . . . .
H13A H 0.8310 0.5240 0.0056 0.038 Uiso 1 1 calc R U . . .
H13B H 0.7313 0.5699 -0.0074 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8037(5) 0.6955(3) 0.0398(4) 0.0273(15) Uani 1 1 d . . . . .
H14A H 0.7335 0.6917 -0.0019 0.033 Uiso 1 1 calc R U . . .
H14B H 0.8355 0.7370 0.0212 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1502(5) 0.6133(3) 0.3799(4) 0.0373(18) Uani 1 1 d . . . . .
H15A H 1.1842 0.5769 0.3561 0.056 Uiso 1 1 calc R U . . .
H15B H 1.1590 0.6024 0.4425 0.056 Uiso 1 1 calc R U . . .
H15C H 1.1794 0.6602 0.3763 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8882(5) 0.6326(3) -0.0481(4) 0.0315(15) Uani 1 1 d . . . . .
H16A H 0.9284 0.6756 -0.0466 0.047 Uiso 1 1 calc R U . . .
H16B H 0.8272 0.6339 -0.1009 0.047 Uiso 1 1 calc R U . . .
H16C H 0.9280 0.5903 -0.0507 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0593(5) 0.7123(3) 0.1268(4) 0.0300(16) Uani 1 1 d . . . . .
H17A H 1.0743 0.6947 0.0738 0.036 Uiso 1 1 calc R U . . .
H17B H 1.0064 0.7491 0.1046 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1529(5) 0.7521(3) 0.1824(4) 0.0272(15) Uani 1 1 d . . . . .
C19 C 1.1697(5) 0.8104(3) 0.1203(4) 0.0353(17) Uani 1 1 d . . . . .
H19A H 1.1769 0.7881 0.0669 0.053 Uiso 1 1 calc R U . . .
H19B H 1.2311 0.8372 0.1519 0.053 Uiso 1 1 calc R U . . .
H19C H 1.1118 0.8429 0.1025 0.053 Uiso 1 1 calc R U . . .
C20 C 1.2449(5) 0.7021(4) 0.2089(4) 0.0368(17) Uani 1 1 d . . . . .
H20A H 1.2362 0.6651 0.2493 0.055 Uiso 1 1 calc R U . . .
H20B H 1.3060 0.7296 0.2391 0.055 Uiso 1 1 calc R U . . .
H20C H 1.2509 0.6797 0.1551 0.055 Uiso 1 1 calc R U . . .
C21 C 1.1384(5) 0.7919(3) 0.2623(4) 0.0278(15) Uani 1 1 d . . . . .
C22 C 1.2130(5) 0.7933(3) 0.3465(4) 0.0303(15) Uani 1 1 d . . . . .
H22 H 1.2738 0.7674 0.3560 0.036 Uiso 1 1 calc R U . . .
C23 C 1.2002(5) 0.8319(3) 0.4165(4) 0.0322(16) Uani 1 1 d . . . . .
H23 H 1.2512 0.8314 0.4737 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1132(5) 0.8709(3) 0.4029(4) 0.0326(15) Uani 1 1 d . . . . .
H24 H 1.1046 0.8976 0.4507 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0383(5) 0.8713(3) 0.3196(4) 0.0330(15) Uani 1 1 d . . . . .
H25 H 0.9784 0.8983 0.3101 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0517(5) 0.8321(3) 0.2507(4) 0.0313(16) Uani 1 1 d . . . . .
H26 H 1.0003 0.8326 0.1937 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.80209(14) 0.90504(9) 0.02120(11) 0.0382(4) Uani 1 1 d D U . . .
O1 O 0.8185(10) 0.9033(6) 0.1166(3) 0.049(2) Uani 0.927(7) 1 d D U P A 1
O2 O 0.7294(4) 0.8515(3) -0.0217(4) 0.0473(16) Uani 0.927(7) 1 d D U P A 1
O3 O 0.7650(6) 0.9741(2) -0.0099(4) 0.080(2) Uani 0.927(7) 1 d D U P A 1
O4 O 0.8964(4) 0.8863(4) 0.0113(4) 0.078(2) Uani 0.927(7) 1 d D U P A 1
O1' O 0.831(15) 0.900(8) 0.1169(8) 0.049(2) Uani 0.073(7) 1 d D U P A 2
O2' O 0.725(5) 0.879(3) -0.058(3) 0.0473(16) Uani 0.073(7) 1 d D U P A 2
O3' O 0.851(6) 0.966(3) -0.001(4) 0.080(2) Uani 0.073(7) 1 d D U P A 2
O4' O 0.774(5) 0.900(6) -0.0748(8) 0.078(2) Uani 0.073(7) 1 d D U P A 3
Cl3 Cl 0.52343(13) 0.84486(10) 0.38901(12) 0.0448(5) Uani 1 1 d D U . . .
O5 O 0.6012(3) 0.8597(2) 0.3489(3) 0.0400(12) Uani 1 1 d D U . . .
O6 O 0.4270(4) 0.8509(4) 0.3212(4) 0.068(2) Uani 0.863(7) 1 d D U P B 1
O7 O 0.5411(5) 0.7741(3) 0.4255(5) 0.070(2) Uani 0.863(7) 1 d D U P B 1
O8 O 0.5373(7) 0.8960(4) 0.4594(5) 0.092(3) Uani 0.863(7) 1 d D U P B 1
O6' O 0.450(2) 0.9004(15) 0.356(2) 0.068(2) Uani 0.137(7) 1 d D U P B 2
O7' O 0.574(3) 0.852(2) 0.4839(8) 0.070(2) Uani 0.137(7) 1 d D U P B 2
O8' O 0.486(3) 0.7782(13) 0.345(3) 0.092(3) Uani 0.137(7) 1 d D U P B 2
Li1 Li 0.5973(9) 0.9247(7) 0.2487(8) 0.043(2) Uani 1 1 d . U . . .
O9 O 0.5305(4) 1.0104(3) 0.2688(4) 0.0593(15) Uani 1 1 d . U . . .
O10 O 0.5272(4) 0.8787(3) 0.1378(3) 0.0577(15) Uani 1 1 d . U . . .
O11 O 0.7258(4) 0.9484(3) 0.2387(3) 0.0481(13) Uani 1 1 d . U . . .
H11A H 0.7483 0.9872 0.2689 0.072 Uiso 1 1 d R U . . .
H11B H 0.7195 0.9551 0.1827 0.072 Uiso 1 1 d R U . . .
C27 C 0.5655(8) 1.0525(4) 0.3512(6) 0.073(3) Uani 1 1 d . U . . .
H27A H 0.6392 1.0604 0.3696 0.087 Uiso 1 1 calc R U . . .
H27B H 0.5503 1.0275 0.4002 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5104(7) 1.1221(5) 0.3309(6) 0.071(2) Uani 1 1 d . U . . .
H28A H 0.4574 1.1245 0.3591 0.085 Uiso 1 1 calc R U . . .
H28B H 0.5573 1.1626 0.3526 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4653(10) 1.1232(6) 0.2322(7) 0.104(4) Uani 1 1 d . U . . .
H29A H 0.3915 1.1303 0.2146 0.125 Uiso 1 1 calc R U . . .
H29B H 0.4939 1.1633 0.2078 0.125 Uiso 1 1 calc R U . . .
C30 C 0.4863(10) 1.0564(5) 0.1963(6) 0.105(4) Uani 1 1 d . U . . .
H30A H 0.4231 1.0353 0.1555 0.126 Uiso 1 1 calc R U . . .
H30B H 0.5329 1.0643 0.1623 0.126 Uiso 1 1 calc R U . . .
C31 C 0.4382(7) 0.8365(6) 0.1257(6) 0.088(2) Uani 1 1 d D U . . .
H31A H 0.4559 0.7934 0.1638 0.105 Uiso 1 1 calc R U . . .
H31B H 0.3884 0.8644 0.1436 0.105 Uiso 1 1 calc R U . . .
C32 C 0.3965(8) 0.8165(6) 0.0356(6) 0.088(2) Uani 1 1 d D U . . .
H32A H 0.3219 0.8159 0.0163 0.105 Uiso 1 1 calc R U . . .
H32B H 0.4205 0.7686 0.0256 0.105 Uiso 1 1 calc R U . . .
C33 C 0.4328(7) 0.8728(5) -0.0144(5) 0.067(2) Uani 1 1 d D U . . .
H33A H 0.4426 0.8525 -0.0685 0.081 Uiso 1 1 calc R U . . .
H33B H 0.3843 0.9128 -0.0323 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5312(6) 0.8970(5) 0.0515(5) 0.054(2) Uani 1 1 d D U . . .
H34A H 0.5883 0.8725 0.0406 0.065 Uiso 1 1 calc R U . . .
H34B H 0.5395 0.9491 0.0469 0.065 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 2.061(5) . ?
Pd1 C17 2.076(6) . ?
Pd1 N2 2.158(5) . ?
Pd1 N4 2.301(5) . ?
Pd1 Cl1 2.3667(16) . ?
Pd1 N3 2.394(5) . ?
N1 C1 1.353(8) . ?
N1 C5 1.361(7) . ?
N2 C8 1.336(7) . ?
N2 C12 1.338(8) . ?
N3 C7 1.481(8) . ?
N3 C15 1.483(8) . ?
N3 C6 1.488(7) . ?
N4 C16 1.479(7) . ?
N4 C14 1.486(7) . ?
N4 C13 1.492(8) . ?
C1 C2 1.380(8) . ?
C1 C14 1.509(8) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.377(9) . ?
C9 C10 1.370(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.497(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.514(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.538(9) . ?
C18 C21 1.541(8) . ?
C18 C19 1.542(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.393(9) . ?
C21 C22 1.396(9) . ?
C22 C23 1.387(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Cl2 O3 1.421(5) . ?
Cl2 O4 1.431(5) . ?
Cl2 O2 1.432(4) . ?
Cl2 O2' 1.437(8) . ?
Cl2 O1' 1.438(8) . ?
Cl2 O3' 1.440(8) . ?
Cl2 O4' 1.443(8) . ?
Cl2 O1 1.454(4) . ?
Cl3 O6 1.426(5) . ?
Cl3 O7 1.434(5) . ?
Cl3 O8 1.434(5) . ?
Cl3 O6' 1.439(8) . ?
Cl3 O7' 1.440(8) . ?
Cl3 O8' 1.442(8) . ?
Cl3 O5 1.466(4) . ?
O5 Li1 1.989(13) . ?
Li1 O10 1.910(13) . ?
Li1 O11 1.920(13) . ?
Li1 O9 1.940(13) . ?
O9 C30 1.405(10) . ?
O9 C27 1.464(10) . ?
O10 C34 1.431(8) . ?
O10 C31 1.438(9) . ?
O11 H11A 0.8710 . ?
O11 H11B 0.8713 . ?
C27 C28 1.496(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.480(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.447(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.403(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 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 C17 93.4(2) . . ?
N1 Pd1 N2 79.51(18) . . ?
C17 Pd1 N2 167.5(2) . . ?
N1 Pd1 N4 79.31(18) . . ?
C17 Pd1 N4 90.5(2) . . ?
N2 Pd1 N4 78.09(19) . . ?
N1 Pd1 Cl1 176.51(14) . . ?
C17 Pd1 Cl1 89.99(18) . . ?
N2 Pd1 Cl1 97.01(13) . . ?
N4 Pd1 Cl1 99.92(13) . . ?
N1 Pd1 N3 78.07(18) . . ?
C17 Pd1 N3 113.9(2) . . ?
N2 Pd1 N3 74.99(18) . . ?
N4 Pd1 N3 147.43(18) . . ?
Cl1 Pd1 N3 101.24(13) . . ?
C1 N1 C5 119.9(5) . . ?
C1 N1 Pd1 117.2(4) . . ?
C5 N1 Pd1 118.6(4) . . ?
C8 N2 C12 120.1(6) . . ?
C8 N2 Pd1 120.1(4) . . ?
C12 N2 Pd1 116.2(4) . . ?
C7 N3 C15 107.6(5) . . ?
C7 N3 C6 112.2(5) . . ?
C15 N3 C6 109.7(5) . . ?
C7 N3 Pd1 105.5(3) . . ?
C15 N3 Pd1 119.2(4) . . ?
C6 N3 Pd1 102.6(3) . . ?
C16 N4 C14 109.5(5) . . ?
C16 N4 C13 108.8(5) . . ?
C14 N4 C13 113.7(5) . . ?
C16 N4 Pd1 116.5(4) . . ?
C14 N4 Pd1 103.2(3) . . ?
C13 N4 Pd1 105.3(3) . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 C14 115.0(5) . . ?
C2 C1 C14 123.8(6) . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 120.6(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 123.9(5) . . ?
N3 C6 C5 113.8(5) . . ?
N3 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C8 112.9(5) . . ?
N3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 122.0(7) . . ?
N2 C8 C7 114.2(6) . . ?
C9 C8 C7 123.7(6) . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 117.8(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
N2 C12 C11 121.4(6) . . ?
N2 C12 C13 115.6(6) . . ?
C11 C12 C13 123.0(6) . . ?
N4 C13 C12 113.9(5) . . ?
N4 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C1 112.4(5) . . ?
N4 C14 H14A 109.1 . . ?
C1 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Pd1 127.0(4) . . ?
C18 C17 H17A 105.6 . . ?
Pd1 C17 H17A 105.6 . . ?
C18 C17 H17B 105.6 . . ?
Pd1 C17 H17B 105.6 . . ?
H17A C17 H17B 106.1 . . ?
C17 C18 C20 110.3(5) . . ?
C17 C18 C21 112.8(5) . . ?
C20 C18 C21 113.6(5) . . ?
C17 C18 C19 105.5(5) . . ?
C20 C18 C19 108.1(5) . . ?
C21 C18 C19 105.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(6) . . ?
C26 C21 C18 120.3(6) . . ?
C22 C21 C18 122.1(6) . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 122.0(6) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
O3 Cl2 O4 115.5(4) . . ?
O3 Cl2 O2 110.7(4) . . ?
O4 Cl2 O2 108.5(3) . . ?
O2' Cl2 O1' 140(4) . . ?
O2' Cl2 O3' 109.3(13) . . ?
O1' Cl2 O3' 108.8(13) . . ?
O3 Cl2 O1 107.1(6) . . ?
O4 Cl2 O1 106.2(6) . . ?
O2 Cl2 O1 108.6(4) . . ?
O6 Cl3 O7 111.8(4) . . ?
O6 Cl3 O8 112.4(5) . . ?
O7 Cl3 O8 110.0(4) . . ?
O6' Cl3 O7' 110.5(12) . . ?
O6' Cl3 O8' 110.6(12) . . ?
O7' Cl3 O8' 124(2) . . ?
O6 Cl3 O5 108.5(3) . . ?
O7 Cl3 O5 107.3(3) . . ?
O8 Cl3 O5 106.6(3) . . ?
O6' Cl3 O5 105.0(18) . . ?
O7' Cl3 O5 105.0(19) . . ?
O8' Cl3 O5 98.8(16) . . ?
Cl3 O5 Li1 129.7(4) . . ?
O10 Li1 O11 103.8(6) . . ?
O10 Li1 O9 113.3(6) . . ?
O11 Li1 O9 110.1(6) . . ?
O10 Li1 O5 109.1(6) . . ?
O11 Li1 O5 115.6(6) . . ?
O9 Li1 O5 105.1(6) . . ?
C30 O9 C27 109.0(7) . . ?
C30 O9 Li1 118.6(6) . . ?
C27 O9 Li1 123.9(6) . . ?
C34 O10 C31 108.3(6) . . ?
C34 O10 Li1 126.9(6) . . ?
C31 O10 Li1 122.0(6) . . ?
Li1 O11 H11A 109.1 . . ?
Li1 O11 H11B 110.0 . . ?
H11A O11 H11B 109.5 . . ?
O9 C27 C28 106.4(7) . . ?
O9 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O9 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 104.4(8) . . ?
C29 C28 H28A 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 109.4(8) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O9 C30 C29 107.5(8) . . ?
O9 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
O9 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 O10 109.4(7) . . ?
C32 C31 H31A 109.8 . . ?
O10 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O10 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 104.4(8) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 103.9(7) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
O10 C34 C33 105.8(6) . . ?
O10 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O10 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 6.4(9) . . . . ?
Pd1 N1 C1 C2 162.7(5) . . . . ?
C5 N1 C1 C14 -174.6(5) . . . . ?
Pd1 N1 C1 C14 -18.4(7) . . . . ?
N1 C1 C2 C3 -3.8(9) . . . . ?
C14 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C1 N1 C5 C4 -4.3(9) . . . . ?
Pd1 N1 C5 C4 -160.2(4) . . . . ?
C1 N1 C5 C6 178.0(5) . . . . ?
Pd1 N1 C5 C6 22.1(7) . . . . ?
C3 C4 C5 N1 -0.3(9) . . . . ?
C3 C4 C5 C6 177.2(6) . . . . ?
C7 N3 C6 C5 -80.1(6) . . . . ?
C15 N3 C6 C5 160.3(5) . . . . ?
Pd1 N3 C6 C5 32.6(5) . . . . ?
N1 C5 C6 N3 -39.0(7) . . . . ?
C4 C5 C6 N3 143.4(6) . . . . ?
C15 N3 C7 C8 -163.3(5) . . . . ?
C6 N3 C7 C8 75.9(6) . . . . ?
Pd1 N3 C7 C8 -35.1(6) . . . . ?
C12 N2 C8 C9 1.9(9) . . . . ?
Pd1 N2 C8 C9 159.7(5) . . . . ?
C12 N2 C8 C7 -179.0(5) . . . . ?
Pd1 N2 C8 C7 -21.2(7) . . . . ?
N3 C7 C8 N2 39.3(8) . . . . ?
N3 C7 C8 C9 -141.6(6) . . . . ?
N2 C8 C9 C10 0.9(10) . . . . ?
C7 C8 C9 C10 -178.1(6) . . . . ?
C8 C9 C10 C11 -3.0(10) . . . . ?
C9 C10 C11 C12 2.3(10) . . . . ?
C8 N2 C12 C11 -2.7(9) . . . . ?
Pd1 N2 C12 C11 -161.2(5) . . . . ?
C8 N2 C12 C13 179.9(5) . . . . ?
Pd1 N2 C12 C13 21.4(7) . . . . ?
C10 C11 C12 N2 0.5(10) . . . . ?
C10 C11 C12 C13 177.8(6) . . . . ?
C16 N4 C13 C12 158.2(5) . . . . ?
C14 N4 C13 C12 -79.5(6) . . . . ?
Pd1 N4 C13 C12 32.7(6) . . . . ?
N2 C12 C13 N4 -38.1(8) . . . . ?
C11 C12 C13 N4 144.5(6) . . . . ?
C16 N4 C14 C1 -161.2(5) . . . . ?
C13 N4 C14 C1 76.9(6) . . . . ?
Pd1 N4 C14 C1 -36.6(6) . . . . ?
N1 C1 C14 N4 39.3(7) . . . . ?
C2 C1 C14 N4 -141.8(6) . . . . ?
Pd1 C17 C18 C20 64.7(6) . . . . ?
Pd1 C17 C18 C21 -63.6(7) . . . . ?
Pd1 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C21 C26 -45.4(8) . . . . ?
C20 C18 C21 C26 -172.0(6) . . . . ?
C19 C18 C21 C26 69.5(7) . . . . ?
C17 C18 C21 C22 139.1(6) . . . . ?
C20 C18 C21 C22 12.5(8) . . . . ?
C19 C18 C21 C22 -106.0(7) . . . . ?
C26 C21 C22 C23 1.6(9) . . . . ?
C18 C21 C22 C23 177.3(6) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C24 C25 C26 C21 0.2(9) . . . . ?
C22 C21 C26 C25 -1.0(9) . . . . ?
C18 C21 C26 C25 -176.7(5) . . . . ?
O6 Cl3 O5 Li1 31.9(7) . . . . ?
O7 Cl3 O5 Li1 152.8(6) . . . . ?
O8 Cl3 O5 Li1 -89.3(7) . . . . ?
O6' Cl3 O5 Li1 -14.0(17) . . . . ?
O7' Cl3 O5 Li1 -130.6(17) . . . . ?
O8' Cl3 O5 Li1 100(2) . . . . ?
C30 O9 C27 C28 18.9(10) . . . . ?
Li1 O9 C27 C28 166.0(7) . . . . ?
O9 C27 C28 C29 -13.4(11) . . . . ?
C27 C28 C29 C30 3.7(13) . . . . ?
C27 O9 C30 C29 -16.6(12) . . . . ?
Li1 O9 C30 C29 -165.7(9) . . . . ?
C28 C29 C30 O9 7.8(14) . . . . ?
C34 O10 C31 C32 10.9(12) . . . . ?
Li1 O10 C31 C32 173.1(9) . . . . ?
O10 C31 C32 C33 -24.6(13) . . . . ?
C31 C32 C33 C34 28.5(11) . . . . ?
C31 O10 C34 C33 7.8(10) . . . . ?
Li1 O10 C34 C33 -153.3(7) . . . . ?
C32 C33 C34 O10 -22.1(10) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_l5213
_database_code_depnum_ccdc_archive 'CCDC 2129674'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 N4 Pd, Cl O4, C2 H3 N'
_chemical_formula_sum            'C28 H35 Cl N5 O4 Pd'
_chemical_formula_weight         647.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3400(10)
_cell_length_b                   12.2808(10)
_cell_length_c                   20.326(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2830.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.12

_exptl_crystal_description       rectangular
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8697
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_process_details   'sadabs v2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53968
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         28.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7095
_reflns_number_gt                6617
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0222P)²+0.7932P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2810 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.022(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7095
_refine_ls_number_parameters     370
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.025
_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 0.91263(2) 0.95437(2) 0.17304(2) 0.01016(5) Uani 1 1 d . . . . .
Cl1 Cl 0.64498(7) 0.33498(6) 0.10781(4) 0.01816(16) Uani 1 1 d D U . . .
O1 O 0.6387(8) 0.3556(6) 0.1768(2) 0.0364(15) Uani 0.899(18) 1 d D U P A 1
O2 O 0.6519(6) 0.4336(2) 0.0696(2) 0.0311(12) Uani 0.899(18) 1 d D U P A 1
O3 O 0.7500(4) 0.2743(6) 0.0954(3) 0.0485(14) Uani 0.899(18) 1 d D U P A 1
O4 O 0.5431(6) 0.2736(4) 0.0890(3) 0.0446(14) Uani 0.899(18) 1 d D U P A 1
O1' O 0.632(8) 0.381(6) 0.1713(17) 0.0364(15) Uani 0.101(18) 1 d D U P A 2
O2' O 0.604(5) 0.4367(19) 0.084(2) 0.0311(12) Uani 0.101(18) 1 d D U P A 2
O3' O 0.765(2) 0.314(5) 0.097(3) 0.0485(14) Uani 0.101(18) 1 d D U P A 2
O4' O 0.582(5) 0.254(3) 0.073(2) 0.0446(14) Uani 0.101(18) 1 d D U P A 2
N1 N 1.0563(2) 0.8595(2) 0.13374(13) 0.0120(5) Uani 1 1 d . . . . .
N2 N 1.0509(2) 1.07366(18) 0.16486(13) 0.0122(5) Uani 1 1 d . . . . .
N3 N 0.9101(2) 0.99726(19) 0.06039(12) 0.0148(5) Uani 1 1 d . . . . .
N4 N 1.0346(2) 0.92028(19) 0.26627(13) 0.0135(5) Uani 1 1 d . . . . .
C1 C 1.1380(3) 0.8244(2) 0.17629(18) 0.0144(6) Uani 1 1 d . . . . .
C2 C 1.2498(3) 0.7943(3) 0.15511(17) 0.0197(7) Uani 1 1 d . . . . .
H2 H 1.3069 0.7680 0.1854 0.024 Uiso 1 1 calc R U . . .
C3 C 1.2761(3) 0.8034(3) 0.08904(19) 0.0244(8) Uani 1 1 d . . . . .
H3 H 1.3517 0.7827 0.0732 0.029 Uiso 1 1 calc R U . . .
C4 C 1.1920(3) 0.8426(3) 0.04601(18) 0.0215(7) Uani 1 1 d . . . . .
H4 H 1.2094 0.8503 0.0005 0.026 Uiso 1 1 calc R U . . .
C5 C 1.0819(3) 0.8705(2) 0.07019(15) 0.0149(6) Uani 1 1 d . . . . .
C6 C 0.9821(3) 0.9116(3) 0.02794(16) 0.0174(7) Uani 1 1 d . . . . .
H6A H 1.0151 0.9413 -0.0134 0.021 Uiso 1 1 calc R U . . .
H6B H 0.9303 0.8497 0.0163 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9657(3) 1.1067(3) 0.05792(16) 0.0163(7) Uani 1 1 d . . . . .
H7A H 0.9054 1.1625 0.0682 0.020 Uiso 1 1 calc R U . . .
H7B H 0.9946 1.1205 0.0127 0.020 Uiso 1 1 calc R U . . .
C8 C 1.0672(3) 1.1183(2) 0.10549(15) 0.0133(6) Uani 1 1 d . . . . .
C9 C 1.1704(3) 1.1726(3) 0.09045(17) 0.0175(7) Uani 1 1 d . . . . .
H9 H 1.1814 1.2043 0.0483 0.021 Uiso 1 1 calc R U . . .
C10 C 1.2575(3) 1.1801(3) 0.13794(17) 0.0197(7) Uani 1 1 d . . . . .
H10 H 1.3279 1.2195 0.1292 0.024 Uiso 1 1 calc R U . . .
C11 C 1.2416(3) 1.1303(3) 0.19769(17) 0.0173(7) Uani 1 1 d . . . . .
H11 H 1.3015 1.1335 0.2303 0.021 Uiso 1 1 calc R U . . .
C12 C 1.1368(3) 1.0751(2) 0.20997(16) 0.0140(6) Uani 1 1 d . . . . .
C13 C 1.1120(3) 1.0168(2) 0.27303(16) 0.0168(7) Uani 1 1 d . . . . .
H13A H 1.1878 0.9935 0.2926 0.020 Uiso 1 1 calc R U . . .
H13B H 1.0747 1.0686 0.3040 0.020 Uiso 1 1 calc R U . . .
C14 C 1.1006(3) 0.8210(2) 0.24659(15) 0.0155(6) Uani 1 1 d . . . . .
H14A H 1.0501 0.7563 0.2538 0.019 Uiso 1 1 calc R U . . .
H14B H 1.1712 0.8134 0.2748 0.019 Uiso 1 1 calc R U . . .
C15 C 0.7932(3) 1.0024(3) 0.02929(17) 0.0219(7) Uani 1 1 d . . . . .
H15A H 0.7535 0.9320 0.0342 0.033 Uiso 1 1 calc R U . . .
H15B H 0.8022 1.0193 -0.0176 0.033 Uiso 1 1 calc R U . . .
H15C H 0.7461 1.0593 0.0505 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9753(3) 0.8978(3) 0.32891(18) 0.0188(6) Uani 1 1 d . . . . .
H16A H 0.9333 0.9632 0.3436 0.028 Uiso 1 1 calc R U . . .
H16B H 1.0340 0.8772 0.3620 0.028 Uiso 1 1 calc R U . . .
H16C H 0.9190 0.8381 0.3230 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7807(2) 0.8472(2) 0.17128(17) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.7902(3) 0.7468(3) 0.14021(15) 0.0153(6) Uani 1 1 d . . . . .
H18 H 0.8640 0.7241 0.1230 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6918(3) 0.6792(3) 0.13414(16) 0.0185(7) Uani 1 1 d . . . . .
H19 H 0.6989 0.6104 0.1131 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5844(3) 0.7125(3) 0.15878(15) 0.0219(7) Uani 1 1 d . . . . .
H20 H 0.5173 0.6669 0.1541 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5740(3) 0.8122(3) 0.19029(16) 0.0218(7) Uani 1 1 d . . . . .
H21 H 0.5000 0.8341 0.2077 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6715(3) 0.8801(3) 0.19648(16) 0.0147(6) Uani 1 1 d . . . . .
C23 C 0.6680(3) 0.9903(2) 0.22961(16) 0.0152(6) Uani 1 1 d . . . . .
C24 C 0.7823(2) 1.0510(3) 0.21087(16) 0.0169(6) Uani 1 1 d . . . . .
H24A H 0.8132 1.0881 0.2505 0.020 Uiso 1 1 calc R U . . .
H24B H 0.7628 1.1079 0.1781 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5612(3) 1.0572(3) 0.20701(18) 0.0248(8) Uani 1 1 d . . . . .
H25A H 0.4885 1.0224 0.2225 0.037 Uiso 1 1 calc R U . . .
H25B H 0.5602 1.0610 0.1589 0.037 Uiso 1 1 calc R U . . .
H25C H 0.5665 1.1310 0.2252 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6608(3) 0.9736(3) 0.30414(16) 0.0202(7) Uani 1 1 d . . . . .
H26A H 0.7262 0.9271 0.3185 0.030 Uiso 1 1 calc R U . . .
H26B H 0.5857 0.9387 0.3153 0.030 Uiso 1 1 calc R U . . .
H26C H 0.6660 1.0443 0.3263 0.030 Uiso 1 1 calc R U . . .
N1S N 1.0104(3) 0.6158(3) 0.0446(2) 0.0443(10) Uani 1 1 d . . . . .
C1S C 0.9773(3) 0.5413(3) 0.01794(18) 0.0257(7) Uani 1 1 d . . . . .
C2S C 0.9321(3) 0.4459(3) -0.01513(19) 0.0377(9) Uani 1 1 d . . . . .
H2SA H 0.9054 0.4659 -0.0594 0.057 Uiso 1 1 calc R U . . .
H2SB H 0.8657 0.4161 0.0099 0.057 Uiso 1 1 calc R U . . .
H2SC H 0.9945 0.3910 -0.0184 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 C17 1.994(3) . ?
Pd1 C24 2.045(3) . ?
Pd1 N2 2.152(2) . ?
Pd1 N1 2.156(2) . ?
Pd1 N3 2.350(2) . ?
Pd1 N4 2.383(3) . ?
Cl1 O3' 1.41(2) . ?
Cl1 O2' 1.416(18) . ?
Cl1 O1' 1.42(2) . ?
Cl1 O4' 1.419(19) . ?
Cl1 O1 1.426(4) . ?
Cl1 O3 1.427(3) . ?
Cl1 O4 1.431(3) . ?
Cl1 O2 1.440(3) . ?
N1 C5 1.331(4) . ?
N1 C1 1.339(4) . ?
N2 C12 1.338(4) . ?
N2 C8 1.338(4) . ?
N3 C15 1.470(4) . ?
N3 C6 1.486(4) . ?
N3 C7 1.486(4) . ?
N4 C16 1.466(4) . ?
N4 C13 1.482(4) . ?
N4 C14 1.485(4) . ?
C1 C2 1.389(4) . ?
C1 C14 1.491(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.382(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.494(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.389(4) . ?
C17 C22 1.399(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.512(4) . ?
C23 C26 1.531(4) . ?
C23 C25 1.534(4) . ?
C23 C24 1.544(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1S C1S 1.129(5) . ?
C1S C2S 1.445(5) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
C17 Pd1 C24 81.24(12) . . ?
C17 Pd1 N2 174.28(13) . . ?
C24 Pd1 N2 99.24(11) . . ?
C17 Pd1 N1 101.75(10) . . ?
C24 Pd1 N1 177.01(11) . . ?
N2 Pd1 N1 77.79(9) . . ?
C17 Pd1 N3 96.97(12) . . ?
C24 Pd1 N3 103.16(11) . . ?
N2 Pd1 N3 77.35(10) . . ?
N1 Pd1 N3 76.65(9) . . ?
C17 Pd1 N4 109.51(11) . . ?
C24 Pd1 N4 102.84(11) . . ?
N2 Pd1 N4 76.01(9) . . ?
N1 Pd1 N4 76.18(9) . . ?
N3 Pd1 N4 145.21(9) . . ?
O3' Cl1 O2' 115(2) . . ?
O3' Cl1 O1' 109(4) . . ?
O2' Cl1 O1' 85(4) . . ?
O3' Cl1 O4' 106(3) . . ?
O2' Cl1 O4' 107(3) . . ?
O1' Cl1 O4' 133(5) . . ?
O1 Cl1 O3 107.9(4) . . ?
O1 Cl1 O4 108.4(5) . . ?
O3 Cl1 O4 110.6(2) . . ?
O1 Cl1 O2 112.5(4) . . ?
O3 Cl1 O2 107.3(2) . . ?
O4 Cl1 O2 110.0(3) . . ?
C5 N1 C1 120.6(3) . . ?
C5 N1 Pd1 118.0(2) . . ?
C1 N1 Pd1 117.2(2) . . ?
C12 N2 C8 120.8(3) . . ?
C12 N2 Pd1 119.1(2) . . ?
C8 N2 Pd1 116.7(2) . . ?
C15 N3 C6 109.6(2) . . ?
C15 N3 C7 109.2(2) . . ?
C6 N3 C7 113.1(2) . . ?
C15 N3 Pd1 116.1(2) . . ?
C6 N3 Pd1 105.51(18) . . ?
C7 N3 Pd1 103.34(18) . . ?
C16 N4 C13 110.0(2) . . ?
C16 N4 C14 108.1(2) . . ?
C13 N4 C14 112.6(2) . . ?
C16 N4 Pd1 117.23(19) . . ?
C13 N4 Pd1 106.07(18) . . ?
C14 N4 Pd1 102.85(18) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 C14 115.6(3) . . ?
C2 C1 C14 123.3(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 123.9(3) . . ?
N3 C6 C5 113.4(3) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C8 112.7(2) . . ?
N3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 120.9(3) . . ?
N2 C8 C7 115.7(3) . . ?
C9 C8 C7 123.3(3) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 120.3(3) . . ?
N2 C12 C13 116.4(3) . . ?
C11 C12 C13 123.2(3) . . ?
N4 C13 C12 114.5(3) . . ?
N4 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
N4 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C1 112.2(2) . . ?
N4 C14 H14A 109.2 . . ?
C1 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C1 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.4(3) . . ?
C18 C17 Pd1 122.4(2) . . ?
C22 C17 Pd1 117.8(2) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.8(3) . . ?
C21 C22 C23 123.8(3) . . ?
C17 C22 C23 116.4(3) . . ?
C22 C23 C26 108.8(3) . . ?
C22 C23 C25 111.5(3) . . ?
C26 C23 C25 109.0(3) . . ?
C22 C23 C24 107.5(3) . . ?
C26 C23 C24 110.7(3) . . ?
C25 C23 C24 109.3(3) . . ?
C23 C24 Pd1 114.8(2) . . ?
C23 C24 H24A 108.6 . . ?
Pd1 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
Pd1 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1S C1S C2S 178.5(4) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
C5 N1 C1 C2 -2.7(4) . . . . ?
Pd1 N1 C1 C2 -159.3(2) . . . . ?
C5 N1 C1 C14 177.0(3) . . . . ?
Pd1 N1 C1 C14 20.4(3) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
C14 C1 C2 C3 -178.3(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C1 N1 C5 C4 2.2(4) . . . . ?
Pd1 N1 C5 C4 158.6(2) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
Pd1 N1 C5 C6 -23.1(3) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C15 N3 C6 C5 -158.2(3) . . . . ?
C7 N3 C6 C5 79.7(3) . . . . ?
Pd1 N3 C6 C5 -32.6(3) . . . . ?
N1 C5 C6 N3 38.9(4) . . . . ?
C4 C5 C6 N3 -142.8(3) . . . . ?
C15 N3 C7 C8 162.7(3) . . . . ?
C6 N3 C7 C8 -75.0(3) . . . . ?
Pd1 N3 C7 C8 38.6(3) . . . . ?
C12 N2 C8 C9 -3.8(4) . . . . ?
Pd1 N2 C8 C9 -162.8(2) . . . . ?
C12 N2 C8 C7 177.2(3) . . . . ?
Pd1 N2 C8 C7 18.2(3) . . . . ?
N3 C7 C8 N2 -40.9(4) . . . . ?
N3 C7 C8 C9 140.2(3) . . . . ?
N2 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C10 179.0(3) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C8 N2 C12 C11 4.9(4) . . . . ?
Pd1 N2 C12 C11 163.4(2) . . . . ?
C8 N2 C12 C13 -176.3(3) . . . . ?
Pd1 N2 C12 C13 -17.8(3) . . . . ?
C10 C11 C12 N2 -2.2(4) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C16 N4 C13 C12 -155.7(3) . . . . ?
C14 N4 C13 C12 83.7(3) . . . . ?
Pd1 N4 C13 C12 -28.0(3) . . . . ?
N2 C12 C13 N4 32.2(4) . . . . ?
C11 C12 C13 N4 -149.0(3) . . . . ?
C16 N4 C14 C1 165.2(3) . . . . ?
C13 N4 C14 C1 -73.2(3) . . . . ?
Pd1 N4 C14 C1 40.5(3) . . . . ?
N1 C1 C14 N4 -43.9(3) . . . . ?
C2 C1 C14 N4 135.7(3) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
Pd1 C17 C18 C19 -173.2(2) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C20 C21 C22 C23 179.6(3) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
Pd1 C17 C22 C21 173.5(2) . . . . ?
C18 C17 C22 C23 -180.0(3) . . . . ?
Pd1 C17 C22 C23 -6.5(4) . . . . ?
C21 C22 C23 C26 74.4(4) . . . . ?
C17 C22 C23 C26 -105.5(3) . . . . ?
C21 C22 C23 C25 -45.9(4) . . . . ?
C17 C22 C23 C25 134.1(3) . . . . ?
C21 C22 C23 C24 -165.7(3) . . . . ?
C17 C22 C23 C24 14.4(4) . . . . ?
C22 C23 C24 Pd1 -16.1(3) . . . . ?
C26 C23 C24 Pd1 102.5(3) . . . . ?
C25 C23 C24 Pd1 -137.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
# C14 H14B O1'  0.99 2.62 3.54(8) 154.3 3_755 
C13 H13A O1' 0.99 2.57 3.53(9) 163.8 3_755
C14 H14B O1 0.99 2.42 3.369(9) 159.1 3_755
C6 H6A O2 0.99 2.46 3.355(5) 149.5 4_565
C6 H6A O2' 0.99 2.31 3.25(2) 159.0 4_565
C7 H7A O3 0.99 2.30 3.286(5) 172.8 1_565
C7 H7A O3' 0.99 2.52 3.51(4) 175.5 1_565
C7 H7B O2 0.99 2.53 3.380(5) 143.2 4_565
C7 H7B O4 0.99 2.50 3.441(6) 158.1 4_565
C7 H7B O2' 0.99 2.43 3.33(3) 150.6 4_565
C7 H7B O4' 0.99 2.53 3.43(5) 150.7 4_565
C16 H16B O3' 0.98 2.55 3.46(5) 155.9 3_755
C2S H2SB O3' 0.98 2.44 3.37(5) 157.6 .
C2S H2SC O4 0.98 2.54 3.332(6) 138.0 4
C2S H2SC O4' 0.98 2.32 3.20(2) 150.4 4

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.062

_shelxl_version_number           2012-9



####################################################################### 
# 
# 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_men4pdneophylcl
_database_code_depnum_ccdc_archive 'CCDC 2129673'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H33 Cl N4 Pd'
_chemical_formula_sum            'C26 H33 Cl N4 Pd'
_chemical_formula_weight         543.41
_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'
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'

_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                   8.7777(2)
_cell_length_b                   30.6361(6)
_cell_length_c                   9.7205(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.69
_cell_angle_gamma                90
_cell_volume                     2393.64(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56458
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.9338.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0620
0.00 1.00 0.00 0.0520
1.00 -1.00 -1.00 0.1070
0.00 0.00 -1.00 0.0390
0.00 0.00 1.00 0.0440
-1.00 0.00 -1.00 0.0460
1.00 0.00 0.00 0.1040
-1.00 0.00 1.00 0.0810
-1.00 -1.00 1.00 0.0710
2.00 2.00 1.00 0.0720
1.00 1.00 -2.00 0.0650
0.00 3.00 1.00 0.0590
-1.00 -3.00 2.00 0.0640
0.00 -3.00 -1.00 0.0600
2.00 3.00 -1.00 0.0820
1.00 3.00 -3.00 0.0480

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            81975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5769
_reflns_number_total             5949
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+1.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C8(H8A,H8B), C16(H16A,H16B), C14(H14A,H14B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C2(H2), C3(H3), C26(H26), C24(H24), C10(H10), C25(H25),
 C22(H22), C23(H23), C11(H11)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.43272(2) 0.38437(2) 0.34059(2) 0.01122(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71119(4) 0.40257(2) 0.47311(4) 0.01727(6) Uani 1 1 d . . . . .
N1 N 0.36513(13) 0.44802(3) 0.23417(12) 0.0138(2) Uani 1 1 d . . . . .
N2 N 0.18414(13) 0.37179(3) 0.22391(11) 0.01158(19) Uani 1 1 d . . . . .
N4 N 0.28601(15) 0.38457(4) -0.06576(13) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.15238(13) 0.45254(3) 0.44321(12) 0.0151(2) Uani 1 1 d . . . . .
C1 C 0.36251(16) 0.45350(4) 0.09516(14) 0.0157(2) Uani 1 1 d . . . . .
C17 C 0.48708(15) 0.32084(4) 0.40690(14) 0.0141(2) Uani 1 1 d . . . . .
H17A H 0.425503 0.302512 0.317903 0.017 Uiso 1 1 calc R U . . .
H17B H 0.606861 0.316659 0.430655 0.017 Uiso 1 1 calc R U . . .
C13 C 0.12781(16) 0.35507(4) 0.08330(13) 0.0138(2) Uani 1 1 d . . . . .
C4 C 0.26433(17) 0.52100(4) 0.22671(15) 0.0183(2) Uani 1 1 d . . . . .
H4 H 0.232121 0.544030 0.274795 0.022 Uiso 1 1 calc R U . . .
C8 C 0.13823(15) 0.40491(4) 0.43752(13) 0.0136(2) Uani 1 1 d . . . . .
H8A H 0.063595 0.396431 0.486919 0.016 Uiso 1 1 calc R U . . .
H8B H 0.249456 0.392694 0.498632 0.016 Uiso 1 1 calc R U . . .
C12 C -0.04045(16) 0.34637(4) 0.00337(14) 0.0181(2) Uani 1 1 d . . . . .
H12 H -0.078246 0.333942 -0.094248 0.022 Uiso 1 1 calc R U . . .
C2 C 0.31160(17) 0.49277(4) 0.01831(15) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.310681 0.496178 -0.079164 0.023 Uiso 1 1 calc R U . . .
C5 C 0.31432(15) 0.48084(4) 0.29824(14) 0.0144(2) Uani 1 1 d . . . . .
C9 C 0.07470(15) 0.38303(4) 0.28418(14) 0.0126(2) Uani 1 1 d . . . . .
C3 C 0.26222(17) 0.52689(4) 0.08472(16) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.227488 0.553897 0.033613 0.025 Uiso 1 1 calc R U . . .
C26 C 0.19131(17) 0.31053(4) 0.59107(15) 0.0182(2) Uani 1 1 d . . . . .
H26 H 0.255094 0.325456 0.681728 0.022 Uiso 1 1 calc R U . . .
C16 C 0.41505(16) 0.41564(4) 0.02286(15) 0.0176(2) Uani 1 1 d . . . . .
H16A H 0.465644 0.427931 -0.043181 0.021 Uiso 1 1 calc R U . . .
H16B H 0.503182 0.399181 0.103526 0.021 Uiso 1 1 calc R U . . .
C21 C 0.26911(16) 0.29536(4) 0.50011(14) 0.0151(2) Uani 1 1 d . . . . .
C14 C 0.25047(16) 0.34736(4) 0.01149(14) 0.0158(2) Uani 1 1 d . . . . .
H14A H 0.356777 0.337388 0.090783 0.019 Uiso 1 1 calc R U . . .
H14B H 0.207438 0.323222 -0.061753 0.019 Uiso 1 1 calc R U . . .
C20 C 0.53489(18) 0.25519(5) 0.56835(18) 0.0262(3) Uani 1 1 d . . . . .
H20A H 0.482587 0.237123 0.478290 0.039 Uiso 1 1 calc R U . . .
H20B H 0.518249 0.241626 0.652580 0.039 Uiso 1 1 calc R U . . .
H20C H 0.654303 0.257695 0.592942 0.039 Uiso 1 1 calc R U . . .
C18 C 0.45494(16) 0.30130(4) 0.53864(15) 0.0174(2) Uani 1 1 d . . . . .
C24 C -0.07350(17) 0.28158(5) 0.42170(17) 0.0215(3) Uani 1 1 d . . . . .
H24 H -0.188814 0.276906 0.395422 0.026 Uiso 1 1 calc R U . . .
C6 C 0.30655(16) 0.47244(4) 0.44906(14) 0.0156(2) Uani 1 1 d . . . . .
H6A H 0.400580 0.453180 0.508563 0.019 Uiso 1 1 calc R U . . .
H6B H 0.322719 0.500548 0.503339 0.019 Uiso 1 1 calc R U . . .
C10 C -0.09452(16) 0.37484(4) 0.20763(15) 0.0162(2) Uani 1 1 d . . . . .
H10 H -0.169751 0.382224 0.252019 0.019 Uiso 1 1 calc R U . . .
C25 C 0.02156(18) 0.30415(4) 0.55104(16) 0.0207(3) Uani 1 1 d . . . . .
H25 H -0.029346 0.315436 0.613290 0.025 Uiso 1 1 calc R U . . .
C22 C 0.17057(16) 0.27256(4) 0.36919(15) 0.0168(2) Uani 1 1 d . . . . .
H22 H 0.220279 0.261527 0.305666 0.020 Uiso 1 1 calc R U . . .
C23 C 0.00250(17) 0.26583(4) 0.33074(16) 0.0201(3) Uani 1 1 d . . . . .
H23 H -0.061467 0.250315 0.241469 0.024 Uiso 1 1 calc R U . . .
C11 C -0.15293(16) 0.35588(4) 0.06644(15) 0.0189(3) Uani 1 1 d . . . . .
H11 H -0.267844 0.349509 0.013837 0.023 Uiso 1 1 calc R U . . .
C7 C 0.00186(17) 0.47533(4) 0.34603(15) 0.0192(3) Uani 1 1 d . . . . .
H7A H -0.014051 0.471688 0.240967 0.029 Uiso 1 1 calc R U . . .
H7B H 0.012446 0.506455 0.371486 0.029 Uiso 1 1 calc R U . . .
H7C H -0.094076 0.463191 0.360281 0.029 Uiso 1 1 calc R U . . .
C15 C 0.13989(19) 0.40502(5) -0.17960(15) 0.0224(3) Uani 1 1 d . . . . .
H15A H 0.080904 0.421885 -0.130571 0.034 Uiso 1 1 calc R U . . .
H15B H 0.065893 0.382427 -0.243187 0.034 Uiso 1 1 calc R U . . .
H15C H 0.174547 0.424517 -0.241641 0.034 Uiso 1 1 calc R U . . .
C19 C 0.54275(19) 0.32887(5) 0.68036(15) 0.0264(3) Uani 1 1 d . . . . .
H19A H 0.659775 0.332786 0.697353 0.040 Uiso 1 1 calc R U . . .
H19B H 0.535998 0.313981 0.766965 0.040 Uiso 1 1 calc R U . . .
H19C H 0.488609 0.357452 0.667317 0.040 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 Cl1 2.3268(3) . ?
Pd1 N1 2.1750(10) . ?
Pd1 N2 2.0511(10) . ?
Pd1 C17 2.0454(12) . ?
N1 C1 1.3526(16) . ?
N1 C5 1.3495(16) . ?
N2 C13 1.3535(15) . ?
N2 C9 1.3553(15) . ?
N4 C16 1.4653(17) . ?
N4 C14 1.4660(16) . ?
N4 C15 1.4566(17) . ?
N3 C8 1.4635(16) . ?
N3 C6 1.4643(16) . ?
N3 C7 1.4569(16) . ?
C1 C2 1.3917(18) . ?
C1 C16 1.5207(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5389(17) . ?
C13 C12 1.3906(18) . ?
C13 C14 1.5187(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3946(17) . ?
C4 C3 1.3846(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5212(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.3863(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3865(19) . ?
C5 C6 1.5167(17) . ?
C9 C10 1.3909(17) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C21 1.3963(18) . ?
C26 C25 1.3942(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C18 1.5307(17) . ?
C21 C22 1.4039(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.5521(19) . ?
C18 C19 1.5335(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C24 C23 1.3906(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3851(18) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.3840(18) . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 Cl1 94.22(3) . . ?
N2 Pd1 Cl1 176.94(3) . . ?
N2 Pd1 N1 83.06(4) . . ?
C17 Pd1 Cl1 89.62(4) . . ?
C17 Pd1 N1 170.88(4) . . ?
C17 Pd1 N2 93.27(4) . . ?
C1 N1 Pd1 118.58(8) . . ?
C5 N1 Pd1 121.73(8) . . ?
C5 N1 C1 119.50(11) . . ?
C13 N2 Pd1 120.35(8) . . ?
C13 N2 C9 119.86(10) . . ?
C9 N2 Pd1 119.64(8) . . ?
C16 N4 C14 118.52(10) . . ?
C15 N4 C16 113.81(11) . . ?
C15 N4 C14 114.84(11) . . ?
C8 N3 C6 118.66(10) . . ?
C7 N3 C8 114.35(10) . . ?
C7 N3 C6 114.13(10) . . ?
N1 C1 C2 121.10(12) . . ?
N1 C1 C16 118.71(11) . . ?
C2 C1 C16 120.19(12) . . ?
Pd1 C17 H17A 106.7 . . ?
Pd1 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
C18 C17 Pd1 122.33(9) . . ?
C18 C17 H17A 106.7 . . ?
C18 C17 H17B 106.7 . . ?
N2 C13 C12 120.78(11) . . ?
N2 C13 C14 118.97(11) . . ?
C12 C13 C14 120.22(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.18(12) . . ?
N3 C8 H8A 107.8 . . ?
N3 C8 H8B 107.8 . . ?
N3 C8 C9 117.93(10) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.86(12) . . ?
C11 C12 H12 120.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.66(12) . . ?
C3 C2 H2 120.2 . . ?
N1 C5 C4 121.56(12) . . ?
N1 C5 C6 118.12(11) . . ?
C4 C5 C6 120.28(11) . . ?
N2 C9 C8 119.41(11) . . ?
N2 C9 C10 120.86(11) . . ?
C10 C9 C8 119.73(11) . . ?
C4 C3 C2 118.97(12) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C21 121.09(12) . . ?
N4 C16 C1 117.44(11) . . ?
N4 C16 H16A 107.9 . . ?
N4 C16 H16B 107.9 . . ?
C1 C16 H16A 107.9 . . ?
C1 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C26 C21 C18 123.35(12) . . ?
C26 C21 C22 117.37(12) . . ?
C22 C21 C18 119.26(11) . . ?
N4 C14 C13 116.78(10) . . ?
N4 C14 H14A 108.1 . . ?
N4 C14 H14B 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C17 C18 C20 106.77(11) . . ?
C21 C18 C17 112.11(10) . . ?
C21 C18 C20 107.15(11) . . ?
C21 C18 C19 112.76(11) . . ?
C19 C18 C17 109.83(11) . . ?
C19 C18 C20 107.92(12) . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 118.90(13) . . ?
C23 C24 H24 120.5 . . ?
N3 C6 C5 115.65(10) . . ?
N3 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.76(12) . . ?
C11 C10 H10 120.1 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.70(13) . . ?
C24 C25 H25 119.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.37(12) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.54(13) . . ?
C22 C23 H23 119.7 . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.72(12) . . ?
C10 C11 H11 120.6 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Pd1 N1 C1 C2 176.51(10) . . . . ?
Pd1 N1 C1 C16 -2.96(15) . . . . ?
Pd1 N1 C5 C4 -177.23(9) . . . . ?
Pd1 N1 C5 C6 0.52(15) . . . . ?
Pd1 N2 C13 C12 179.91(9) . . . . ?
Pd1 N2 C13 C14 -2.20(15) . . . . ?
Pd1 N2 C9 C8 0.11(14) . . . . ?
Pd1 N2 C9 C10 -179.92(9) . . . . ?
Pd1 C17 C18 C21 70.92(13) . . . . ?
Pd1 C17 C18 C20 -172.02(9) . . . . ?
Pd1 C17 C18 C19 -55.26(14) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C16 N4 88.82(15) . . . . ?
N1 C5 C6 N3 -85.64(14) . . . . ?
N2 C13 C12 C11 1.6(2) . . . . ?
N2 C13 C14 N4 -85.46(14) . . . . ?
N2 C9 C10 C11 -1.52(19) . . . . ?
N3 C8 C9 N2 88.18(14) . . . . ?
N3 C8 C9 C10 -91.79(14) . . . . ?
C1 N1 C5 C4 -2.25(18) . . . . ?
C1 N1 C5 C6 175.49(11) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C13 N2 C9 C8 -175.46(11) . . . . ?
C13 N2 C9 C10 4.51(17) . . . . ?
C13 C12 C11 C10 1.4(2) . . . . ?
C4 C5 C6 N3 92.13(14) . . . . ?
C8 N3 C6 C5 87.19(14) . . . . ?
C8 C9 C10 C11 178.45(12) . . . . ?
C12 C13 C14 N4 92.44(15) . . . . ?
C2 C1 C16 N4 -90.65(15) . . . . ?
C5 N1 C1 C2 1.38(18) . . . . ?
C5 N1 C1 C16 -178.09(11) . . . . ?
C5 C4 C3 C2 -0.7(2) . . . . ?
C9 N2 C13 C12 -4.55(18) . . . . ?
C9 N2 C13 C14 173.35(11) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C3 C4 C5 N1 1.90(19) . . . . ?
C3 C4 C5 C6 -175.79(12) . . . . ?
C26 C21 C18 C17 -129.31(13) . . . . ?
C26 C21 C18 C20 113.86(14) . . . . ?
C26 C21 C18 C19 -4.74(18) . . . . ?
C26 C21 C22 C23 0.75(19) . . . . ?
C16 N4 C14 C13 85.39(14) . . . . ?
C16 C1 C2 C3 179.29(12) . . . . ?
C21 C26 C25 C24 1.7(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C14 N4 C16 C1 -87.78(14) . . . . ?
C14 C13 C12 C11 -176.26(12) . . . . ?
C18 C21 C22 C23 179.09(12) . . . . ?
C6 N3 C8 C9 -87.49(14) . . . . ?
C25 C26 C21 C18 -179.81(12) . . . . ?
C25 C26 C21 C22 -1.54(19) . . . . ?
C25 C24 C23 C22 0.1(2) . . . . ?
C22 C21 C18 C17 52.45(16) . . . . ?
C22 C21 C18 C20 -64.38(15) . . . . ?
C22 C21 C18 C19 177.03(12) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C7 N3 C8 C9 51.87(15) . . . . ?
C7 N3 C6 C5 -52.25(14) . . . . ?
C15 N4 C16 C1 51.89(15) . . . . ?
C15 N4 C14 C13 -53.89(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
