# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_r20200709d_sq
_database_code_depnum_ccdc_archive 'CCDC 2081941'
loop_
_audit_author_name
_audit_author_address
'Jie Dong '
;Nankai University
China
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H26 Cl N3 O Pd), C H2 Cl2'
_chemical_formula_sum            'C37 H54 Cl4 N6 O2 Pd2'
_chemical_formula_weight         969.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5481(5)
_cell_length_b                   15.1927(7)
_cell_length_c                   15.9838(8)
_cell_angle_alpha                62.136(5)
_cell_angle_beta                 84.247(4)
_cell_angle_gamma                84.451(4)
_cell_volume                     2036.21(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12069
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.8240
_cell_measurement_theta_min      2.4730
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631837000
_diffrn_orient_matrix_UB_12      -0.0147436000
_diffrn_orient_matrix_UB_13      -0.0084491000
_diffrn_orient_matrix_UB_21      0.0013032000
_diffrn_orient_matrix_UB_22      0.0408201000
_diffrn_orient_matrix_UB_23      -0.0463022000
_diffrn_orient_matrix_UB_31      0.0399837000
_diffrn_orient_matrix_UB_32      -0.0302355000
_diffrn_orient_matrix_UB_33      -0.0177272000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6704
_reflns_number_total             8298
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.4776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0916
_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:
 C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C13(H13), C14(H14), C21(H21), C25(H25), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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 0.37000(3) 0.58226(2) 0.87320(2) 0.01378(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17194(10) 0.66510(7) 0.91426(7) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.4720(3) 0.70604(17) 0.82951(17) 0.0172(6) Uani 1 1 d . . . . .
N1 N 0.2628(3) 0.4513(2) 0.9251(2) 0.0155(7) Uani 1 1 d . . . . .
N2 N 0.6571(3) 0.5726(2) 0.7881(2) 0.0140(6) Uani 1 1 d . . . . .
N3 N 0.5857(3) 0.4259(2) 0.8813(2) 0.0163(7) Uani 1 1 d . . . . .
C1 C 0.8727(4) 0.8620(3) 0.5153(3) 0.0304(10) Uani 1 1 d . . . . .
H1A H 0.944598 0.894197 0.529395 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.823858 0.911328 0.459844 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.917819 0.808635 0.502134 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.7679(4) 0.8184(3) 0.5994(3) 0.0201(8) Uani 1 1 d . . . . .
C3 C 0.7619(4) 0.7162(3) 0.6554(2) 0.0166(8) Uani 1 1 d . . . . .
H3 H 0.825132 0.671802 0.641516 0.020 Uiso 1 1 calc R . . . .
C4 C 0.6623(4) 0.6788(3) 0.7323(2) 0.0143(7) Uani 1 1 d . . . . .
C5 C 0.5661(4) 0.7413(3) 0.7560(2) 0.0151(8) Uani 1 1 d . . . . .
C6 C 0.5739(4) 0.8461(3) 0.6994(2) 0.0155(8) Uani 1 1 d . . . . .
C7 C 0.6734(4) 0.8805(3) 0.6231(3) 0.0211(8) Uani 1 1 d . . . . .
H7 H 0.677393 0.950508 0.584687 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4728(4) 0.9186(3) 0.7224(3) 0.0207(8) Uani 1 1 d . . . . .
C9 C 0.3195(4) 0.9035(3) 0.7117(3) 0.0272(9) Uani 1 1 d . . . . .
H9A H 0.308481 0.918239 0.646100 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.255360 0.948491 0.727888 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.297273 0.834312 0.754434 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.4899(4) 0.9007(3) 0.8231(3) 0.0303(10) Uani 1 1 d . . . . .
H10A H 0.465974 0.832440 0.868183 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.426879 0.948061 0.836508 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.587723 0.909979 0.829370 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5016(5) 1.0277(3) 0.6549(3) 0.0340(11) Uani 1 1 d . . . . .
H11A H 0.599528 1.039383 0.658482 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.437866 1.071222 0.673199 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.486001 1.042270 0.589942 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.5428(4) 0.5233(3) 0.8422(2) 0.0150(8) Uani 1 1 d . . . . .
C13 C 0.7699(4) 0.5046(3) 0.7947(3) 0.0173(8) Uani 1 1 d . . . . .
H13 H 0.860995 0.519821 0.763510 0.021 Uiso 1 1 calc R . . . .
C14 C 0.7253(4) 0.4138(3) 0.8532(3) 0.0189(8) Uani 1 1 d . . . . .
H14 H 0.779169 0.352349 0.871952 0.023 Uiso 1 1 calc R . . . .
C15 C 0.4925(4) 0.3464(3) 0.9439(3) 0.0205(8) Uani 1 1 d . . . . .
H15A H 0.490590 0.338239 1.009157 0.025 Uiso 1 1 calc R . . . .
H15B H 0.530113 0.282789 0.945147 0.025 Uiso 1 1 calc R . . . .
C16 C 0.3452(4) 0.3696(3) 0.9110(3) 0.0212(9) Uani 1 1 d . . . . .
H16A H 0.350380 0.388143 0.842632 0.025 Uiso 1 1 calc R . . . .
H16B H 0.292670 0.308184 0.945022 0.025 Uiso 1 1 calc R . . . .
C17 C 0.2262(4) 0.4145(3) 1.0281(2) 0.0204(8) Uani 1 1 d . . . . .
H17A H 0.312792 0.395398 1.062134 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.168946 0.356363 1.051739 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.172577 0.467294 1.038406 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.1304(4) 0.4724(3) 0.8763(3) 0.0243(9) Uani 1 1 d . . . . .
H18A H 0.073048 0.525144 0.884563 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.077795 0.411783 0.903446 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.152847 0.494092 0.808524 0.036 Uiso 1 1 calc GR . . . .
Pd2 Pd 0.29073(3) 0.53449(2) 0.61295(2) 0.01427(8) Uani 1 1 d . . . . .
Cl2 Cl 0.04242(9) 0.54587(7) 0.61231(7) 0.0224(2) Uani 1 1 d . . . . .
O2 O 0.2825(3) 0.38846(18) 0.65854(17) 0.0185(6) Uani 1 1 d . . . . .
N4 N 0.2944(3) 0.6891(2) 0.5638(2) 0.0176(7) Uani 1 1 d . . . . .
N5 N 0.5871(3) 0.5840(2) 0.5538(2) 0.0188(7) Uani 1 1 d . . . . .
N6 N 0.5709(3) 0.4274(2) 0.6466(2) 0.0173(7) Uani 1 1 d . . . . .
C19 C 0.6575(5) 0.0845(3) 0.9029(3) 0.0423(12) Uani 1 1 d . . . . .
H19A H 0.746610 0.081691 0.867748 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.614565 0.020097 0.929959 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.675663 0.099572 0.954010 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.5587(4) 0.1650(3) 0.8366(3) 0.0227(9) Uani 1 1 d . . . . .
C21 C 0.6071(4) 0.2581(3) 0.7718(3) 0.0207(8) Uani 1 1 d . . . . .
H21 H 0.703771 0.270254 0.768301 0.025 Uiso 1 1 calc R . . . .
C22 C 0.5154(4) 0.3331(3) 0.7126(2) 0.0155(8) Uani 1 1 d . . . . .
C23 C 0.3712(4) 0.3189(3) 0.7145(3) 0.0155(8) Uani 1 1 d . . . . .
C24 C 0.3213(4) 0.2228(3) 0.7798(3) 0.0176(8) Uani 1 1 d . . . . .
C25 C 0.4174(4) 0.1508(3) 0.8380(3) 0.0217(9) Uani 1 1 d . . . . .
H25 H 0.383820 0.087584 0.881855 0.026 Uiso 1 1 calc R . . . .
C26 C 0.1657(4) 0.2007(3) 0.7839(3) 0.0181(8) Uani 1 1 d . . . . .
C27 C 0.0672(4) 0.2707(3) 0.8122(3) 0.0245(9) Uani 1 1 d . . . . .
H27A H 0.088609 0.260053 0.875089 0.037 Uiso 1 1 calc GR . . . .
H27B H -0.031152 0.256185 0.813828 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.081540 0.340217 0.765729 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.1345(4) 0.0935(3) 0.8569(3) 0.0296(10) Uani 1 1 d . . . . .
H28A H 0.192613 0.046739 0.839884 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.034625 0.083198 0.857532 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.156479 0.082055 0.919926 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.1265(4) 0.2160(3) 0.6864(3) 0.0281(10) Uani 1 1 d . . . . .
H29A H 0.136865 0.285844 0.639361 0.042 Uiso 1 1 calc GR . . . .
H29B H 0.028630 0.199115 0.690964 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.189170 0.172822 0.667132 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.4934(4) 0.5147(3) 0.6083(2) 0.0164(8) Uani 1 1 d . . . . .
C31 C 0.7124(4) 0.4432(3) 0.6163(3) 0.0213(9) Uani 1 1 d . . . . .
H31 H 0.788148 0.393873 0.633776 0.026 Uiso 1 1 calc R . . . .
C32 C 0.7215(4) 0.5398(3) 0.5584(3) 0.0228(9) Uani 1 1 d . . . . .
H32 H 0.804967 0.572596 0.526197 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5491(4) 0.6898(3) 0.5007(3) 0.0221(9) Uani 1 1 d . . . . .
H33A H 0.512804 0.703436 0.439630 0.027 Uiso 1 1 calc R . . . .
H33B H 0.634072 0.728079 0.486592 0.027 Uiso 1 1 calc R . . . .
C34 C 0.4378(4) 0.7241(3) 0.5555(3) 0.0215(9) Uani 1 1 d . . . . .
H34A H 0.468971 0.700631 0.620146 0.026 Uiso 1 1 calc R . . . .
H34B H 0.431657 0.797899 0.524278 0.026 Uiso 1 1 calc R . . . .
C35 C 0.2090(4) 0.7167(3) 0.6318(3) 0.0242(9) Uani 1 1 d . . . . .
H35A H 0.113521 0.693915 0.640631 0.036 Uiso 1 1 calc GR . . . .
H35B H 0.204460 0.789252 0.606775 0.036 Uiso 1 1 calc GR . . . .
H35C H 0.252752 0.684990 0.692744 0.036 Uiso 1 1 calc GR . . . .
C36 C 0.2324(4) 0.7435(3) 0.4699(3) 0.0242(9) Uani 1 1 d . . . . .
H36A H 0.291373 0.729352 0.423331 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.227756 0.815368 0.449592 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.137204 0.721817 0.474927 0.036 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.88563(14) 0.86307(9) 0.90386(9) 0.0451(3) Uani 1 1 d . . . . .
Cl4 Cl 0.93169(13) 0.98240(9) 0.70010(9) 0.0554(4) Uani 1 1 d . . . . .
C37 C 0.9190(5) 0.8609(3) 0.7945(3) 0.0362(11) Uani 1 1 d . . . . .
H37A H 0.841888 0.828261 0.784526 0.043 Uiso 1 1 calc R . . . .
H37B H 1.008053 0.821235 0.795693 0.043 Uiso 1 1 calc R . . . .


_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 2.3778(9) . ?
Pd1 O1 1.991(2) . ?
Pd1 N1 2.091(3) . ?
Pd1 C12 1.933(3) . ?
O1 C5 1.329(4) . ?
N1 C16 1.499(4) . ?
N1 C17 1.486(4) . ?
N1 C18 1.482(5) . ?
N2 C4 1.437(4) . ?
N2 C12 1.365(4) . ?
N2 C13 1.395(4) . ?
N3 C12 1.348(4) . ?
N3 C14 1.386(4) . ?
N3 C15 1.466(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.508(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 C5 1.408(5) . ?
C5 C6 1.423(5) . ?
C6 C7 1.390(5) . ?
C6 C8 1.544(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.541(5) . ?
C8 C10 1.525(5) . ?
C8 C11 1.530(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.336(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Pd2 Cl2 2.3611(9) . ?
Pd2 O2 1.993(2) . ?
Pd2 N4 2.103(3) . ?
Pd2 C30 1.929(4) . ?
O2 C23 1.315(4) . ?
N4 C34 1.487(4) . ?
N4 C35 1.484(4) . ?
N4 C36 1.486(4) . ?
N5 C30 1.355(4) . ?
N5 C32 1.382(5) . ?
N5 C33 1.453(5) . ?
N6 C22 1.437(4) . ?
N6 C30 1.351(4) . ?
N6 C31 1.393(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.509(5) . ?
C20 C21 1.395(5) . ?
C20 C25 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 C23 1.409(5) . ?
C23 C24 1.435(5) . ?
C24 C25 1.390(5) . ?
C24 C26 1.542(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.547(5) . ?
C26 C28 1.534(5) . ?
C26 C29 1.544(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.326(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl3 C37 1.760(4) . ?
Cl4 C37 1.762(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 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
O1 Pd1 Cl1 87.54(7) . . ?
O1 Pd1 N1 177.54(10) . . ?
N1 Pd1 Cl1 91.52(8) . . ?
C12 Pd1 Cl1 174.19(10) . . ?
C12 Pd1 O1 87.36(12) . . ?
C12 Pd1 N1 93.47(13) . . ?
C5 O1 Pd1 125.3(2) . . ?
C16 N1 Pd1 113.8(2) . . ?
C17 N1 Pd1 109.1(2) . . ?
C17 N1 C16 108.6(3) . . ?
C18 N1 Pd1 109.7(2) . . ?
C18 N1 C16 107.1(3) . . ?
C18 N1 C17 108.4(3) . . ?
C12 N2 C4 125.6(3) . . ?
C12 N2 C13 110.0(3) . . ?
C13 N2 C4 124.4(3) . . ?
C12 N3 C14 110.7(3) . . ?
C12 N3 C15 122.7(3) . . ?
C14 N3 C15 126.6(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C7 118.0(3) . . ?
C7 C2 C1 120.6(3) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 N2 118.4(3) . . ?
C3 C4 C5 122.5(3) . . ?
C5 C4 N2 119.1(3) . . ?
O1 C5 C4 122.7(3) . . ?
O1 C5 C6 119.6(3) . . ?
C4 C5 C6 117.7(3) . . ?
C5 C6 C8 120.3(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C8 121.6(3) . . ?
C2 C7 H7 118.0 . . ?
C6 C7 C2 124.0(3) . . ?
C6 C7 H7 118.0 . . ?
C9 C8 C6 109.6(3) . . ?
C10 C8 C6 110.1(3) . . ?
C10 C8 C9 110.0(3) . . ?
C10 C8 C11 107.8(3) . . ?
C11 C8 C6 111.9(3) . . ?
C11 C8 C9 107.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 Pd1 126.6(3) . . ?
N3 C12 Pd1 127.4(3) . . ?
N3 C12 N2 105.1(3) . . ?
N2 C13 H13 126.6 . . ?
C14 C13 N2 106.9(3) . . ?
C14 C13 H13 126.6 . . ?
N3 C14 H14 126.3 . . ?
C13 C14 N3 107.3(3) . . ?
C13 C14 H14 126.3 . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
N3 C15 C16 111.3(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N1 C16 C15 115.6(3) . . ?
N1 C16 H16A 108.4 . . ?
N1 C16 H16B 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 Pd2 Cl2 87.58(7) . . ?
O2 Pd2 N4 178.61(11) . . ?
N4 Pd2 Cl2 91.10(9) . . ?
C30 Pd2 Cl2 173.73(10) . . ?
C30 Pd2 O2 87.55(13) . . ?
C30 Pd2 N4 93.74(13) . . ?
C23 O2 Pd2 125.5(2) . . ?
C34 N4 Pd2 113.9(2) . . ?
C35 N4 Pd2 109.2(2) . . ?
C35 N4 C34 106.3(3) . . ?
C35 N4 C36 108.7(3) . . ?
C36 N4 Pd2 109.8(2) . . ?
C36 N4 C34 108.9(3) . . ?
C30 N5 C32 110.5(3) . . ?
C30 N5 C33 123.7(3) . . ?
C32 N5 C33 125.8(3) . . ?
C30 N6 C22 124.6(3) . . ?
C30 N6 C31 110.0(3) . . ?
C31 N6 C22 125.4(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C21 C20 C19 120.6(4) . . ?
C25 C20 C19 122.0(4) . . ?
C25 C20 C21 117.4(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 N6 118.5(3) . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 N6 119.5(3) . . ?
O2 C23 C22 123.2(3) . . ?
O2 C23 C24 119.2(3) . . ?
C22 C23 C24 117.6(3) . . ?
C23 C24 C26 120.6(3) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C26 121.5(3) . . ?
C20 C25 C24 124.4(4) . . ?
C20 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
C24 C26 C27 110.6(3) . . ?
C24 C26 C29 110.5(3) . . ?
C28 C26 C24 112.4(3) . . ?
C28 C26 C27 107.0(3) . . ?
C28 C26 C29 107.6(3) . . ?
C29 C26 C27 108.6(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 Pd2 126.7(3) . . ?
N6 C30 Pd2 127.6(3) . . ?
N6 C30 N5 105.1(3) . . ?
N6 C31 H31 126.4 . . ?
C32 C31 N6 107.2(3) . . ?
C32 C31 H31 126.4 . . ?
N5 C32 H32 126.4 . . ?
C31 C32 N5 107.2(3) . . ?
C31 C32 H32 126.4 . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
N5 C33 C34 111.5(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
N4 C34 C33 115.2(3) . . ?
N4 C34 H34A 108.5 . . ?
N4 C34 H34B 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 C37 Cl4 111.1(2) . . ?
Cl3 C37 H37A 109.4 . . ?
Cl3 C37 H37B 109.4 . . ?
Cl4 C37 H37A 109.4 . . ?
Cl4 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?

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 O1 C5 C4 -36.6(4) . . . . ?
Pd1 O1 C5 C6 145.0(3) . . . . ?
Pd1 N1 C16 C15 50.5(4) . . . . ?
O1 C5 C6 C7 179.9(3) . . . . ?
O1 C5 C6 C8 -0.7(5) . . . . ?
N2 C4 C5 O1 1.6(5) . . . . ?
N2 C4 C5 C6 -180.0(3) . . . . ?
N2 C13 C14 N3 0.7(4) . . . . ?
N3 C15 C16 N1 -71.7(4) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C1 C2 C7 C6 -180.0(4) . . . . ?
C2 C3 C4 N2 179.0(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 C6 0.1(6) . . . . ?
C3 C4 C5 O1 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 N2 C12 Pd1 -10.0(5) . . . . ?
C4 N2 C12 N3 -180.0(3) . . . . ?
C4 N2 C13 C14 179.5(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C4 C5 C6 C8 -179.1(3) . . . . ?
C5 C6 C7 C2 -1.1(6) . . . . ?
C5 C6 C8 C9 -62.8(4) . . . . ?
C5 C6 C8 C10 58.4(4) . . . . ?
C5 C6 C8 C11 178.3(3) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C7 C6 C8 C9 116.6(4) . . . . ?
C7 C6 C8 C10 -122.2(4) . . . . ?
C7 C6 C8 C11 -2.3(5) . . . . ?
C8 C6 C7 C2 179.5(3) . . . . ?
C12 N2 C4 C3 -156.2(3) . . . . ?
C12 N2 C4 C5 22.8(5) . . . . ?
C12 N2 C13 C14 -0.5(4) . . . . ?
C12 N3 C14 C13 -0.8(4) . . . . ?
C12 N3 C15 C16 37.9(4) . . . . ?
C13 N2 C4 C3 23.9(5) . . . . ?
C13 N2 C4 C5 -157.2(3) . . . . ?
C13 N2 C12 Pd1 169.9(2) . . . . ?
C13 N2 C12 N3 0.0(4) . . . . ?
C14 N3 C12 Pd1 -169.4(3) . . . . ?
C14 N3 C12 N2 0.5(4) . . . . ?
C14 N3 C15 C16 -141.3(3) . . . . ?
C15 N3 C12 Pd1 11.3(5) . . . . ?
C15 N3 C12 N2 -178.8(3) . . . . ?
C15 N3 C14 C13 178.5(3) . . . . ?
C17 N1 C16 C15 -71.1(4) . . . . ?
C18 N1 C16 C15 172.0(3) . . . . ?
Pd2 O2 C23 C22 -33.6(4) . . . . ?
Pd2 O2 C23 C24 147.8(3) . . . . ?
Pd2 N4 C34 C33 51.0(4) . . . . ?
O2 C23 C24 C25 180.0(3) . . . . ?
O2 C23 C24 C26 0.4(5) . . . . ?
N5 C33 C34 N4 -71.5(4) . . . . ?
N6 C22 C23 O2 -0.2(5) . . . . ?
N6 C22 C23 C24 178.4(3) . . . . ?
N6 C31 C32 N5 0.7(4) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
C19 C20 C25 C24 178.9(4) . . . . ?
C20 C21 C22 N6 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C20 C25 C24 -0.1(6) . . . . ?
C21 C22 C23 O2 -179.3(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 N6 C30 Pd2 -11.3(5) . . . . ?
C22 N6 C30 N5 177.7(3) . . . . ?
C22 N6 C31 C32 -178.0(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C22 C23 C24 C26 -178.2(3) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C23 C24 C26 C27 -61.5(4) . . . . ?
C23 C24 C26 C28 179.0(3) . . . . ?
C23 C24 C26 C29 58.8(4) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C25 C24 C26 C27 119.0(4) . . . . ?
C25 C24 C26 C28 -0.5(5) . . . . ?
C25 C24 C26 C29 -120.8(4) . . . . ?
C26 C24 C25 C20 178.6(3) . . . . ?
C30 N5 C32 C31 -0.5(4) . . . . ?
C30 N5 C33 C34 37.9(5) . . . . ?
C30 N6 C22 C21 -157.1(3) . . . . ?
C30 N6 C22 C23 23.8(5) . . . . ?
C30 N6 C31 C32 -0.8(4) . . . . ?
C31 N6 C22 C21 19.8(5) . . . . ?
C31 N6 C22 C23 -159.3(3) . . . . ?
C31 N6 C30 Pd2 171.4(3) . . . . ?
C31 N6 C30 N5 0.5(4) . . . . ?
C32 N5 C30 Pd2 -171.1(2) . . . . ?
C32 N5 C30 N6 0.0(4) . . . . ?
C32 N5 C33 C34 -140.4(3) . . . . ?
C33 N5 C30 Pd2 10.4(5) . . . . ?
C33 N5 C30 N6 -178.5(3) . . . . ?
C33 N5 C32 C31 178.0(3) . . . . ?
C35 N4 C34 C33 171.2(3) . . . . ?
C36 N4 C34 C33 -72.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.274
_oxdiff_exptl_absorpt_empirical_full_min 0.511
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2081942'
loop_
_audit_author_name
_audit_author_address
'Jie Dong '
;Nankai University
China
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Cl N3 O Pd'
_chemical_formula_weight         618.47

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.427(3)
_cell_length_b                   10.938(2)
_cell_length_c                   19.798(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.14(3)
_cell_angle_gamma                90
_cell_volume                     2778.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7981
_cell_measurement_theta_min      1.6342
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8504
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32586
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         27.879
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6620
_reflns_number_gt                5738
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.9402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     349
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.004
_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 0.65994(2) 1.05364(2) 1.05699(2) 0.01825(7) Uani 1 1 d . U . . .
Cl1 Cl 0.60474(5) 0.99145(6) 1.15572(3) 0.03147(15) Uani 1 1 d . . . . .
O1 O 0.72453(13) 0.89010(15) 1.05993(9) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.76580(15) 1.01829(18) 0.94682(10) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.66010(15) 1.17132(18) 0.92292(10) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.59528(15) 1.22856(18) 1.05745(10) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.69759(18) 1.0840(2) 0.97168(12) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.70433(19) 1.1651(2) 0.86847(12) 0.0234(5) Uani 1 1 d . . . . .
H2 H 0.690616 1.217609 0.828536 0.028 Uiso 1 1 calc R U . . .
C3 C 0.77161(19) 1.0689(2) 0.88322(12) 0.0200(5) Uani 1 1 d . . . . .
C4 C 0.83967(19) 1.0165(2) 0.84752(12) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.82617(19) 1.0627(2) 0.77395(12) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.8609(2) 1.1779(2) 0.76229(14) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.896915 1.227243 0.801353 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8433(2) 1.2222(3) 0.69333(15) 0.0364(7) Uani 1 1 d . . . . .
H7 H 0.867890 1.301017 0.685898 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7907(2) 1.1522(3) 0.63650(14) 0.0361(7) Uani 1 1 d . . . . .
H8 H 0.778805 1.182346 0.589792 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7551(2) 1.0372(3) 0.64760(14) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.718543 0.988528 0.608401 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7727(2) 0.9929(3) 0.71621(13) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.747876 0.914079 0.723408 0.036 Uiso 1 1 calc R U . . .
C11 C 0.90617(18) 0.9261(2) 0.87933(12) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.97293(18) 0.8731(2) 0.83813(12) 0.0202(5) Uani 1 1 d . . . . .
C13 C 1.0538(2) 0.9420(2) 0.82686(13) 0.0257(5) Uani 1 1 d . . . . .
H13 H 1.068491 1.020948 0.847349 0.031 Uiso 1 1 calc R U . . .
C14 C 1.1130(2) 0.8957(3) 0.78577(14) 0.0307(6) Uani 1 1 d . . . . .
H14 H 1.168462 0.942819 0.778636 0.037 Uiso 1 1 calc R U . . .
C15 C 1.09132(19) 0.7810(3) 0.75516(13) 0.0287(6) Uani 1 1 d . . . . .
H15 H 1.131543 0.749508 0.726852 0.034 Uiso 1 1 calc R U . . .
C16 C 1.01103(19) 0.7129(2) 0.76606(12) 0.0254(5) Uani 1 1 d . . . . .
H16 H 0.996280 0.634217 0.745117 0.030 Uiso 1 1 calc R U . . .
C17 C 0.95159(19) 0.7575(2) 0.80711(12) 0.0221(5) Uani 1 1 d . . . . .
H17 H 0.896455 0.709609 0.814182 0.027 Uiso 1 1 calc R U . . .
C18 C 0.90411(18) 0.8758(2) 0.94798(12) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.97155(19) 0.7821(2) 0.98483(12) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.9465(2) 0.7249(2) 1.04049(12) 0.0263(5) Uani 1 1 d . . . . .
H20 H 0.990945 0.660619 1.063893 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8623(2) 0.7535(2) 1.06492(12) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.80167(19) 0.8572(2) 1.03473(12) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.82600(18) 0.9162(2) 0.97794(12) 0.0190(5) Uani 1 1 d . . . . .
C24 C 1.0708(2) 0.7418(3) 0.97028(14) 0.0309(6) Uani 1 1 d . . . . .
H24A H 1.118765 0.707922 1.013527 0.046 Uiso 1 1 calc R U . . .
H24B H 1.103433 0.812202 0.954640 0.046 Uiso 1 1 calc R U . . .
H24C H 1.054633 0.679224 0.933214 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8348(2) 0.6765(2) 1.12204(13) 0.0289(6) Uani 1 1 d . . . . .
C26 C 0.7230(3) 0.6262(3) 1.09211(15) 0.0413(7) Uani 1 1 d . . . . .
H26A H 0.705892 0.575365 1.127916 0.062 Uiso 1 1 calc R U . . .
H26B H 0.718429 0.576777 1.050002 0.062 Uiso 1 1 calc R U . . .
H26C H 0.673732 0.694438 1.079395 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9081(3) 0.5668(3) 1.14556(16) 0.0449(8) Uani 1 1 d . . . . .
H27A H 0.887676 0.520515 1.181731 0.067 Uiso 1 1 calc R U . . .
H27B H 0.979856 0.596028 1.165164 0.067 Uiso 1 1 calc R U . . .
H27C H 0.903589 0.513934 1.104821 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8403(2) 0.7518(2) 1.18839(13) 0.0310(6) Uani 1 1 d . . . . .
H28A H 0.790880 0.819964 1.175846 0.047 Uiso 1 1 calc R U . . .
H28B H 0.911040 0.783864 1.208337 0.047 Uiso 1 1 calc R U . . .
H28C H 0.822432 0.699699 1.223396 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6473(2) 1.2864(2) 1.12685(13) 0.0348(6) Uani 1 1 d . . . . .
H29A H 0.617194 1.367468 1.128724 0.052 Uiso 1 1 calc R U . . .
H29B H 0.722055 1.294459 1.132698 0.052 Uiso 1 1 calc R U . . .
H29C H 0.636923 1.235298 1.164891 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4824(2) 1.2163(3) 1.04974(16) 0.0359(6) Uani 1 1 d . . . . .
H30A H 0.472948 1.164960 1.087956 0.054 Uiso 1 1 calc R U . . .
H30B H 0.447217 1.178424 1.004067 0.054 Uiso 1 1 calc R U . . .
H30C H 0.452526 1.297338 1.052096 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6102(2) 1.3134(2) 1.00208(12) 0.0232(5) Uani 1 1 d . . . . .
H31A H 0.684088 1.339196 1.015494 0.028 Uiso 1 1 calc R U . . .
H31B H 0.567367 1.387483 1.001106 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5814(2) 1.2591(2) 0.92839(13) 0.0261(5) Uani 1 1 d . . . . .
H32A H 0.512874 1.218041 0.917972 0.031 Uiso 1 1 calc R U . . .
H32B H 0.575832 1.325144 0.893254 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.929(2) . ?
Pd1 O1 1.9814(17) . ?
Pd1 N3 2.102(2) . ?
Pd1 Cl1 2.3846(8) . ?
O1 C22 1.325(3) . ?
N1 C1 1.365(3) . ?
N1 C3 1.398(3) . ?
N1 C23 1.409(3) . ?
N2 C1 1.346(3) . ?
N2 C2 1.377(3) . ?
N2 C32 1.455(3) . ?
N3 C30 1.484(3) . ?
N3 C29 1.487(3) . ?
N3 C31 1.494(3) . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(3) . ?
C4 C11 1.357(3) . ?
C4 C5 1.501(3) . ?
C5 C10 1.386(4) . ?
C5 C6 1.387(3) . ?
C6 C7 1.401(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C18 1.474(3) . ?
C11 C12 1.495(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.419(3) . ?
C18 C19 1.419(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.510(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(3) . ?
C21 C25 1.540(3) . ?
C22 C23 1.416(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.534(4) . ?
C25 C27 1.534(4) . ?
C25 C26 1.544(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 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
C1 Pd1 O1 87.46(8) . . ?
C1 Pd1 N3 93.56(9) . . ?
O1 Pd1 N3 177.93(7) . . ?
C1 Pd1 Cl1 172.60(7) . . ?
O1 Pd1 Cl1 87.57(5) . . ?
N3 Pd1 Cl1 91.58(6) . . ?
C22 O1 Pd1 128.20(15) . . ?
C1 N1 C3 109.73(19) . . ?
C1 N1 C23 128.2(2) . . ?
C3 N1 C23 122.01(19) . . ?
C1 N2 C2 111.72(19) . . ?
C1 N2 C32 122.78(19) . . ?
C2 N2 C32 125.49(19) . . ?
C30 N3 C29 108.7(2) . . ?
C30 N3 C31 109.52(19) . . ?
C29 N3 C31 106.62(19) . . ?
C30 N3 Pd1 109.13(15) . . ?
C29 N3 Pd1 108.00(15) . . ?
C31 N3 Pd1 114.69(14) . . ?
N2 C1 N1 105.32(19) . . ?
N2 C1 Pd1 127.66(17) . . ?
N1 C1 Pd1 126.99(17) . . ?
C3 C2 N2 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 106.8(2) . . ?
C2 C3 C4 133.2(2) . . ?
N1 C3 C4 120.0(2) . . ?
C11 C4 C3 119.5(2) . . ?
C11 C4 C5 124.8(2) . . ?
C3 C4 C5 115.6(2) . . ?
C10 C5 C6 118.8(2) . . ?
C10 C5 C4 120.0(2) . . ?
C6 C5 C4 121.1(2) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.6(3) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C4 C11 C18 120.8(2) . . ?
C4 C11 C12 116.6(2) . . ?
C18 C11 C12 122.4(2) . . ?
C13 C12 C17 119.2(2) . . ?
C13 C12 C11 119.9(2) . . ?
C17 C12 C11 120.8(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 116.7(2) . . ?
C23 C18 C11 119.1(2) . . ?
C19 C18 C11 124.1(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C24 116.9(2) . . ?
C18 C19 C24 125.3(2) . . ?
C21 C20 C19 125.9(2) . . ?
C21 C20 H20 117.1 . . ?
C19 C20 H20 117.1 . . ?
C20 C21 C22 117.2(2) . . ?
C20 C21 C25 121.9(2) . . ?
C22 C21 C25 120.9(2) . . ?
O1 C22 C23 124.3(2) . . ?
O1 C22 C21 118.2(2) . . ?
C23 C22 C21 117.4(2) . . ?
N1 C23 C22 118.1(2) . . ?
N1 C23 C18 117.6(2) . . ?
C22 C23 C18 124.2(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 107.2(2) . . ?
C28 C25 C21 112.0(2) . . ?
C27 C25 C21 112.3(2) . . ?
C28 C25 C26 108.4(2) . . ?
C27 C25 C26 107.6(2) . . ?
C21 C25 C26 109.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 114.3(2) . . ?
N3 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N2 C32 C31 110.2(2) . . ?
N2 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
N2 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?

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
C2 N2 C1 N1 -1.5(3) . . . . ?
C32 N2 C1 N1 177.8(2) . . . . ?
C2 N2 C1 Pd1 -179.50(18) . . . . ?
C32 N2 C1 Pd1 -0.2(3) . . . . ?
C3 N1 C1 N2 1.7(3) . . . . ?
C23 N1 C1 N2 -179.8(2) . . . . ?
C3 N1 C1 Pd1 179.70(17) . . . . ?
C23 N1 C1 Pd1 -1.8(4) . . . . ?
C1 N2 C2 C3 0.7(3) . . . . ?
C32 N2 C2 C3 -178.5(2) . . . . ?
N2 C2 C3 N1 0.3(3) . . . . ?
N2 C2 C3 C4 180.0(3) . . . . ?
C1 N1 C3 C2 -1.3(3) . . . . ?
C23 N1 C3 C2 -179.9(2) . . . . ?
C1 N1 C3 C4 179.0(2) . . . . ?
C23 N1 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C11 173.5(3) . . . . ?
N1 C3 C4 C11 -6.9(4) . . . . ?
C2 C3 C4 C5 -10.2(4) . . . . ?
N1 C3 C4 C5 169.4(2) . . . . ?
C11 C4 C5 C10 74.2(3) . . . . ?
C3 C4 C5 C10 -101.9(3) . . . . ?
C11 C4 C5 C6 -109.7(3) . . . . ?
C3 C4 C5 C6 74.2(3) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 -176.9(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
C4 C5 C10 C9 176.8(2) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C3 C4 C11 C18 4.1(4) . . . . ?
C5 C4 C11 C18 -171.9(2) . . . . ?
C3 C4 C11 C12 178.3(2) . . . . ?
C5 C4 C11 C12 2.4(4) . . . . ?
C4 C11 C12 C13 70.8(3) . . . . ?
C18 C11 C12 C13 -115.1(3) . . . . ?
C4 C11 C12 C17 -105.5(3) . . . . ?
C18 C11 C12 C17 68.7(3) . . . . ?
C17 C12 C13 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 -176.9(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 0.0(4) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C11 C12 C17 C16 176.6(2) . . . . ?
C4 C11 C18 C23 5.0(3) . . . . ?
C12 C11 C18 C23 -168.9(2) . . . . ?
C4 C11 C18 C19 -179.5(2) . . . . ?
C12 C11 C18 C19 6.6(4) . . . . ?
C23 C18 C19 C20 9.5(3) . . . . ?
C11 C18 C19 C20 -166.1(2) . . . . ?
C23 C18 C19 C24 -168.2(2) . . . . ?
C11 C18 C19 C24 16.1(4) . . . . ?
C18 C19 C20 C21 -1.9(4) . . . . ?
C24 C19 C20 C21 176.1(2) . . . . ?
C19 C20 C21 C22 -6.0(4) . . . . ?
C19 C20 C21 C25 173.7(2) . . . . ?
Pd1 O1 C22 C23 -26.2(3) . . . . ?
Pd1 O1 C22 C21 155.86(16) . . . . ?
C20 C21 C22 O1 -176.4(2) . . . . ?
C25 C21 C22 O1 3.9(3) . . . . ?
C20 C21 C22 C23 5.5(3) . . . . ?
C25 C21 C22 C23 -174.2(2) . . . . ?
C1 N1 C23 C22 13.2(4) . . . . ?
C3 N1 C23 C22 -168.5(2) . . . . ?
C1 N1 C23 C18 -169.8(2) . . . . ?
C3 N1 C23 C18 8.6(3) . . . . ?
O1 C22 C23 N1 1.3(3) . . . . ?
C21 C22 C23 N1 179.3(2) . . . . ?
O1 C22 C23 C18 -175.6(2) . . . . ?
C21 C22 C23 C18 2.4(3) . . . . ?
C19 C18 C23 N1 173.0(2) . . . . ?
C11 C18 C23 N1 -11.1(3) . . . . ?
C19 C18 C23 C22 -10.1(3) . . . . ?
C11 C18 C23 C22 165.8(2) . . . . ?
C20 C21 C25 C28 119.1(3) . . . . ?
C22 C21 C25 C28 -61.2(3) . . . . ?
C20 C21 C25 C27 -1.5(4) . . . . ?
C22 C21 C25 C27 178.2(2) . . . . ?
C20 C21 C25 C26 -120.8(3) . . . . ?
C22 C21 C25 C26 58.9(3) . . . . ?
C30 N3 C31 C32 -74.2(3) . . . . ?
C29 N3 C31 C32 168.4(2) . . . . ?
Pd1 N3 C31 C32 48.9(2) . . . . ?
C1 N2 C32 C31 47.3(3) . . . . ?
C2 N2 C32 C31 -133.5(2) . . . . ?
N3 C31 C32 N2 -73.6(3) . . . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_r20200914c
_database_code_depnum_ccdc_archive 'CCDC 2081943'
loop_
_audit_author_name
_audit_author_address
'Jie Dong'
;Nankai University
China
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H38 Cl N3 O3 Pd, 0.13(C H2 Cl2)'
_chemical_formula_sum            'C34.12 H38.25 Cl1.25 N3 O3 Pd'
_chemical_formula_weight         689.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.1028(7)
_cell_length_b                   14.4854(5)
_cell_length_c                   24.8028(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.780(4)
_cell_angle_gamma                90
_cell_volume                     6367.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14409
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.1260
_cell_measurement_theta_min      1.7530
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2842
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030482000
_diffrn_orient_matrix_UB_12      -0.0431365000
_diffrn_orient_matrix_UB_13      -0.0128859000
_diffrn_orient_matrix_UB_21      -0.0238950000
_diffrn_orient_matrix_UB_22      -0.0203370000
_diffrn_orient_matrix_UB_23      0.0160599000
_diffrn_orient_matrix_UB_31      -0.0319687000
_diffrn_orient_matrix_UB_32      0.0111421000
_diffrn_orient_matrix_UB_33      -0.0207166000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             6509
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+13.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0900
_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. Restrained distances
 Cl3-C35 = Cl2-C35
 1.78 with sigma of 0.01
 Cl2-Cl3
 2.89 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl2(0.125) Cl3(0.125) C35(0.125) H35A(0.125) H35B(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
 C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C)
;
_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 0.41739(2) 0.52791(2) 0.29018(2) 0.01960(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38270(5) 0.41839(6) 0.21742(3) 0.0315(2) Uani 1 1 d . . . . .
O1 O 0.35796(12) 0.45179(15) 0.33199(8) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.34517(13) 0.62475(18) 0.72944(9) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.44527(13) 1.04530(15) 0.57434(10) 0.0316(6) Uani 1 1 d . . . . .
N1 N 0.47807(15) 0.60726(18) 0.24351(11) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.45601(14) 0.70257(18) 0.35225(10) 0.0233(6) Uani 1 1 d . . . . .
N3 N 0.41705(14) 0.59940(17) 0.40248(10) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.5333(2) 0.5478(3) 0.22250(17) 0.0426(10) Uani 1 1 d . . . . .
H1A H 0.570681 0.523916 0.253612 0.064 Uiso 1 1 calc GR . . . .
H1B H 0.558795 0.584310 0.198484 0.064 Uiso 1 1 calc GR . . . .
H1C H 0.506607 0.496098 0.201599 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.4235(2) 0.6447(2) 0.19490(13) 0.0348(9) Uani 1 1 d . . . . .
H2A H 0.397557 0.593434 0.173111 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.450840 0.681305 0.172097 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.386381 0.683847 0.207657 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.52203(19) 0.6838(2) 0.27503(13) 0.0289(8) Uani 1 1 d . . . . .
H3A H 0.545100 0.720883 0.249249 0.035 Uiso 1 1 calc R . . . .
H3B H 0.563658 0.656607 0.302576 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4778(2) 0.7479(2) 0.30452(13) 0.0273(8) Uani 1 1 d . . . . .
H4A H 0.508652 0.803164 0.317224 0.033 Uiso 1 1 calc R . . . .
H4B H 0.431747 0.768627 0.278528 0.033 Uiso 1 1 calc R . . . .
C5 C 0.43324(17) 0.6137(2) 0.35136(13) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.45556(18) 0.7444(2) 0.40199(13) 0.0238(7) Uani 1 1 d . . . . .
H6 H 0.468965 0.806418 0.411822 0.029 Uiso 1 1 calc R . . . .
C7 C 0.43220(17) 0.6794(2) 0.43425(12) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.42031(17) 0.6802(2) 0.49000(12) 0.0205(7) Uani 1 1 d . . . . .
C9 C 0.39964(16) 0.6009(2) 0.51250(12) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.38726(16) 0.5148(2) 0.48035(12) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.38976(16) 0.5175(2) 0.42331(12) 0.0163(6) Uani 1 1 d . . . . .
C12 C 0.36320(16) 0.4454(2) 0.38580(12) 0.0185(6) Uani 1 1 d . . . . .
C13 C 0.33741(16) 0.3632(2) 0.40714(12) 0.0184(6) Uani 1 1 d . . . . .
C14 C 0.34392(16) 0.3581(2) 0.46415(12) 0.0199(7) Uani 1 1 d . . . . .
H14 H 0.330566 0.301349 0.478837 0.024 Uiso 1 1 calc R . . . .
C15 C 0.36840(17) 0.4293(2) 0.50123(12) 0.0197(6) Uani 1 1 d . . . . .
C16 C 0.30423(17) 0.2838(2) 0.36842(13) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.36275(18) 0.2476(2) 0.33584(13) 0.0259(7) Uani 1 1 d . . . . .
H17A H 0.375781 0.297056 0.312482 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.341210 0.195414 0.312737 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.408289 0.227383 0.361687 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.23435(18) 0.3174(2) 0.32660(13) 0.0291(8) Uani 1 1 d . . . . .
H18A H 0.249521 0.364773 0.302832 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.197545 0.343479 0.346365 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.211555 0.265220 0.304023 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.2799(2) 0.2020(2) 0.39974(14) 0.0318(8) Uani 1 1 d . . . . .
H19A H 0.257719 0.154058 0.373513 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.242382 0.222718 0.420575 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.323893 0.176945 0.425194 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.37435(19) 0.4055(2) 0.56181(12) 0.0259(7) Uani 1 1 d . . . . .
H20A H 0.418301 0.436741 0.583922 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.380048 0.338587 0.566817 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.328539 0.425869 0.573641 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.42692(18) 0.7736(2) 0.51669(12) 0.0223(7) Uani 1 1 d . . . . .
C22 C 0.49562(19) 0.8188(2) 0.53067(13) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.540348 0.787598 0.526620 0.033 Uiso 1 1 calc R . . . .
C23 C 0.50043(19) 0.9088(2) 0.55050(14) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.548240 0.938037 0.560506 0.034 Uiso 1 1 calc R . . . .
C24 C 0.43555(19) 0.9560(2) 0.55571(13) 0.0238(7) Uani 1 1 d . . . . .
C25 C 0.3668(2) 0.9113(2) 0.54307(15) 0.0351(9) Uani 1 1 d . . . . .
H25 H 0.322110 0.942276 0.547334 0.042 Uiso 1 1 calc R . . . .
C26 C 0.3632(2) 0.8203(3) 0.52399(16) 0.0359(9) Uani 1 1 d . . . . .
H26 H 0.315753 0.789800 0.515844 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3786(2) 1.0978(2) 0.57312(15) 0.0359(9) Uani 1 1 d . . . . .
H27A H 0.347706 1.097247 0.535734 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.392199 1.161541 0.584108 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.349820 1.070771 0.598673 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.38325(17) 0.6072(2) 0.56952(12) 0.0208(7) Uani 1 1 d . . . . .
C29 C 0.44234(17) 0.6185(2) 0.61526(12) 0.0215(7) Uani 1 1 d . . . . .
H29 H 0.492825 0.623219 0.610196 0.026 Uiso 1 1 calc R . . . .
C30 C 0.42758(18) 0.6229(2) 0.66771(12) 0.0233(7) Uani 1 1 d . . . . .
H30 H 0.468161 0.629154 0.698517 0.028 Uiso 1 1 calc R . . . .
C31 C 0.35386(18) 0.6183(2) 0.67585(13) 0.0256(7) Uani 1 1 d . . . . .
C32 C 0.29488(18) 0.6066(2) 0.63105(14) 0.0290(8) Uani 1 1 d . . . . .
H32 H 0.244410 0.602477 0.636205 0.035 Uiso 1 1 calc R . . . .
C33 C 0.31028(18) 0.6011(2) 0.57831(13) 0.0281(8) Uani 1 1 d . . . . .
H33 H 0.269741 0.592828 0.547678 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2714(2) 0.6088(3) 0.74003(16) 0.0522(12) Uani 1 1 d . . . . .
H34A H 0.236763 0.656381 0.721635 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.273510 0.611149 0.779798 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.253487 0.547856 0.725902 0.078 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3598(10) 0.9581(11) 0.3585(9) 0.145(7) Uani 0.125 1 d D U P . .
Cl3 Cl 0.2592(10) 0.8167(12) 0.3829(8) 0.149(7) Uani 0.125 1 d D U P . .
C35 C 0.2772(18) 0.9382(14) 0.3851(19) 0.086(14) Uani 0.125 1 d D U P . .
H35A H 0.233859 0.971542 0.362729 0.103 Uiso 0.125 1 calc R . P . .
H35B H 0.284713 0.960794 0.423540 0.103 Uiso 0.125 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3885(8) . ?
Pd1 O1 1.976(2) . ?
Pd1 N1 2.095(3) . ?
Pd1 C5 1.937(3) . ?
O1 C12 1.322(3) . ?
O2 C31 1.373(4) . ?
O2 C34 1.431(4) . ?
O3 C24 1.373(4) . ?
O3 C27 1.422(4) . ?
N1 C1 1.491(4) . ?
N1 C2 1.496(4) . ?
N1 C3 1.490(4) . ?
N2 C4 1.476(4) . ?
N2 C5 1.350(4) . ?
N2 C6 1.376(4) . ?
N3 C5 1.374(4) . ?
N3 C7 1.397(4) . ?
N3 C11 1.422(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.357(4) . ?
C7 C8 1.442(4) . ?
C8 C9 1.362(4) . ?
C8 C21 1.500(4) . ?
C9 C10 1.472(4) . ?
C9 C28 1.506(4) . ?
C10 C11 1.425(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.397(4) . ?
C13 C16 1.540(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C20 1.524(4) . ?
C16 C17 1.549(4) . ?
C16 C18 1.542(4) . ?
C16 C19 1.530(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C22 1.386(4) . ?
C21 C26 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(4) . ?
C28 C33 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl2 C35 1.777(10) . ?
Cl3 C35 1.788(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Cl1 86.48(6) . . ?
O1 Pd1 N1 178.16(10) . . ?
N1 Pd1 Cl1 91.92(8) . . ?
C5 Pd1 Cl1 172.80(9) . . ?
C5 Pd1 O1 87.50(11) . . ?
C5 Pd1 N1 94.03(11) . . ?
C12 O1 Pd1 129.39(19) . . ?
C31 O2 C34 117.5(3) . . ?
C24 O3 C27 116.5(3) . . ?
C1 N1 Pd1 109.9(2) . . ?
C1 N1 C2 107.9(3) . . ?
C2 N1 Pd1 108.0(2) . . ?
C3 N1 Pd1 113.75(19) . . ?
C3 N1 C1 106.8(3) . . ?
C3 N1 C2 110.3(3) . . ?
C5 N2 C4 122.8(3) . . ?
C5 N2 C6 112.1(3) . . ?
C6 N2 C4 125.1(3) . . ?
C5 N3 C7 109.9(2) . . ?
C5 N3 C11 128.1(3) . . ?
C7 N3 C11 122.0(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
N1 C3 C4 115.6(3) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N2 C4 C3 111.7(3) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 Pd1 128.3(2) . . ?
N2 C5 N3 104.5(3) . . ?
N3 C5 Pd1 126.9(2) . . ?
N2 C6 H6 126.8 . . ?
C7 C6 N2 106.5(3) . . ?
C7 C6 H6 126.8 . . ?
N3 C7 C8 119.8(3) . . ?
C6 C7 N3 106.9(3) . . ?
C6 C7 C8 133.3(3) . . ?
C7 C8 C21 114.6(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C21 125.7(3) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 C28 117.2(3) . . ?
C10 C9 C28 121.5(3) . . ?
C11 C10 C9 118.8(3) . . ?
C15 C10 C9 124.5(3) . . ?
C15 C10 C11 116.6(3) . . ?
N3 C11 C10 117.9(3) . . ?
C12 C11 N3 118.2(3) . . ?
C12 C11 C10 123.8(3) . . ?
O1 C12 C11 123.8(3) . . ?
O1 C12 C13 118.3(3) . . ?
C11 C12 C13 117.8(3) . . ?
C12 C13 C16 120.7(3) . . ?
C14 C13 C12 117.1(3) . . ?
C14 C13 C16 122.2(3) . . ?
C13 C14 H14 117.3 . . ?
C15 C14 C13 125.3(3) . . ?
C15 C14 H14 117.3 . . ?
C10 C15 C20 125.9(3) . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C20 115.6(3) . . ?
C13 C16 C17 110.9(2) . . ?
C13 C16 C18 110.2(3) . . ?
C18 C16 C17 108.1(3) . . ?
C19 C16 C13 112.2(3) . . ?
C19 C16 C17 107.5(3) . . ?
C19 C16 C18 107.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C8 121.5(3) . . ?
C26 C21 C8 120.4(3) . . ?
C26 C21 C22 117.8(3) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
O3 C24 C23 116.3(3) . . ?
O3 C24 C25 124.5(3) . . ?
C25 C24 C23 119.2(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.6(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 120.2(3) . . ?
C33 C28 C9 121.4(3) . . ?
C33 C28 C29 118.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
O2 C31 C30 116.1(3) . . ?
O2 C31 C32 124.3(3) . . ?
C32 C31 C30 119.6(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.6(3) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C35 Cl3 108.0(8) . . ?
Cl2 C35 H35A 110.1 . . ?
Cl2 C35 H35B 110.1 . . ?
Cl3 C35 H35A 110.1 . . ?
Cl3 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?

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 O1 C12 C11 27.8(4) . . . . ?
Pd1 O1 C12 C13 -155.3(2) . . . . ?
Pd1 N1 C3 C4 -53.2(3) . . . . ?
O1 C12 C13 C14 179.7(3) . . . . ?
O1 C12 C13 C16 0.0(4) . . . . ?
O2 C31 C32 C33 179.9(3) . . . . ?
O3 C24 C25 C26 179.5(3) . . . . ?
N1 C3 C4 N2 71.1(4) . . . . ?
N2 C6 C7 N3 -1.4(3) . . . . ?
N2 C6 C7 C8 179.8(3) . . . . ?
N3 C7 C8 C9 4.7(4) . . . . ?
N3 C7 C8 C21 -170.9(3) . . . . ?
N3 C11 C12 O1 -4.3(4) . . . . ?
N3 C11 C12 C13 178.8(3) . . . . ?
C1 N1 C3 C4 -174.6(3) . . . . ?
C2 N1 C3 C4 68.4(3) . . . . ?
C4 N2 C5 Pd1 -4.0(4) . . . . ?
C4 N2 C5 N3 -178.8(3) . . . . ?
C4 N2 C6 C7 179.9(3) . . . . ?
C5 N2 C4 C3 -39.3(4) . . . . ?
C5 N2 C6 C7 0.5(4) . . . . ?
C5 N3 C7 C6 1.9(3) . . . . ?
C5 N3 C7 C8 -179.2(3) . . . . ?
C5 N3 C11 C10 171.2(3) . . . . ?
C5 N3 C11 C12 -11.9(4) . . . . ?
C6 N2 C4 C3 141.3(3) . . . . ?
C6 N2 C5 Pd1 175.4(2) . . . . ?
C6 N2 C5 N3 0.6(3) . . . . ?
C6 C7 C8 C9 -176.7(3) . . . . ?
C6 C7 C8 C21 7.7(5) . . . . ?
C7 N3 C5 Pd1 -176.4(2) . . . . ?
C7 N3 C5 N2 -1.5(3) . . . . ?
C7 N3 C11 C10 -8.0(4) . . . . ?
C7 N3 C11 C12 168.9(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C28 -176.2(3) . . . . ?
C7 C8 C21 C22 -69.1(4) . . . . ?
C7 C8 C21 C26 105.6(4) . . . . ?
C8 C9 C10 C11 -6.3(4) . . . . ?
C8 C9 C10 C15 177.7(3) . . . . ?
C8 C9 C28 C29 -73.0(4) . . . . ?
C8 C9 C28 C33 107.8(4) . . . . ?
C8 C21 C22 C23 173.8(3) . . . . ?
C8 C21 C26 C25 -172.8(3) . . . . ?
C9 C8 C21 C22 115.5(4) . . . . ?
C9 C8 C21 C26 -69.7(4) . . . . ?
C9 C10 C11 N3 10.8(4) . . . . ?
C9 C10 C11 C12 -165.9(3) . . . . ?
C9 C10 C15 C14 167.6(3) . . . . ?
C9 C10 C15 C20 -14.3(5) . . . . ?
C9 C28 C29 C30 -179.0(3) . . . . ?
C9 C28 C33 C32 179.8(3) . . . . ?
C10 C9 C28 C29 112.4(3) . . . . ?
C10 C9 C28 C33 -66.8(4) . . . . ?
C10 C11 C12 O1 172.4(3) . . . . ?
C10 C11 C12 C13 -4.4(4) . . . . ?
C11 N3 C5 Pd1 4.3(4) . . . . ?
C11 N3 C5 N2 179.2(3) . . . . ?
C11 N3 C7 C6 -178.7(3) . . . . ?
C11 N3 C7 C8 0.2(4) . . . . ?
C11 C10 C15 C14 -8.5(4) . . . . ?
C11 C10 C15 C20 169.6(3) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
C11 C12 C13 C16 177.0(3) . . . . ?
C12 C13 C14 C15 5.0(5) . . . . ?
C12 C13 C16 C17 59.8(4) . . . . ?
C12 C13 C16 C18 -59.9(4) . . . . ?
C12 C13 C16 C19 -180.0(3) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C13 C14 C15 C20 -177.1(3) . . . . ?
C14 C13 C16 C17 -119.9(3) . . . . ?
C14 C13 C16 C18 120.4(3) . . . . ?
C14 C13 C16 C19 0.4(4) . . . . ?
C15 C10 C11 N3 -172.8(3) . . . . ?
C15 C10 C11 C12 10.4(4) . . . . ?
C16 C13 C14 C15 -175.3(3) . . . . ?
C21 C8 C9 C10 173.5(3) . . . . ?
C21 C8 C9 C28 -1.1(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C21 C26 C25 2.1(5) . . . . ?
C22 C23 C24 O3 -178.5(3) . . . . ?
C22 C23 C24 C25 2.6(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
C27 O3 C24 C23 172.2(3) . . . . ?
C27 O3 C24 C25 -8.8(5) . . . . ?
C28 C9 C10 C11 168.1(3) . . . . ?
C28 C9 C10 C15 -8.0(5) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
C29 C30 C31 O2 -179.0(3) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 C28 -0.2(5) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
C34 O2 C31 C30 -172.4(3) . . . . ?
C34 O2 C31 C32 6.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.793
