# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_fn036
_database_code_depnum_ccdc_archive 'CCDC 1978988'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2018-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H37 N2, 0.5(Cl6 Pd2), C H Cl3'
_chemical_formula_sum            'C28 H38 Cl6 N2 Pd'
_chemical_formula_weight         721.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H38 Cl6 N2 Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.8037(4)
_cell_length_b                   17.1488(5)
_cell_length_c                   15.3764(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.478(3)
_cell_angle_gamma                90
_cell_volume                     3268.95(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8757
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.5940
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.242
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -11 1 0.0297
1 11 -1 0.0147
-4 -1 -8 0.1260
4 4 7 0.1966
0 -10 4 0.0938
8 0 -6 0.0466
-8 0 6 0.0010
7 -4 -6 0.0453

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0028 -10.9803 1.0081 -0.1122 0.3032 0.9419
1.0028 10.9803 -1.0081 0.1122 -0.3032 -0.9419
-4.0090 -0.9842 -7.9933 0.4588 -0.8729 0.4179
4.0091 3.9800 6.9916 -0.3822 0.7176 -0.6482
-0.0005 -9.9868 4.0052 -0.3099 0.5573 0.7536
8.0165 -0.0030 -5.9973 0.8843 0.4947 -0.2062
-8.0165 0.0030 5.9973 -0.8843 -0.4947 0.2062
7.0142 -3.9946 -5.9940 0.8419 0.5153 0.1704

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.401
_diffrn_reflns_theta_min         3.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    5.00    --  -41.68  38.00   0.00   99
  2  ω    -83.00  38.00   1.00    5.00    --  -41.68  19.00 120.00  121
  3  ω     23.00  98.00   1.00    5.00    --   41.68-125.00-180.00   75
  4  ω     81.00 178.00   1.00   25.00    --  109.13  30.00  30.00   97
  5  ω     36.00 117.00   1.00   25.00    --  109.13-125.00  60.00   81
  6  ω     94.00 178.00   1.00   25.00    --  109.13 125.00-150.00   84
  7  ω     36.00 135.00   1.00   25.00    --  109.13 -45.00-150.00   99
  8  ω     36.00 135.00   1.00   25.00    --  109.13 -45.00   0.00   99
  9  ω   -118.00  -9.00   1.00    5.00    --  -41.68 -77.00   0.00  109
 10  ω   -118.00  -9.00   1.00    5.00    --  -41.68 -77.00 120.00  109
 11  ω     77.00 178.00   1.00   25.00    --  109.13  77.00 -60.00  101
 12  ω     26.00 110.00   1.00   25.00    --  109.13 -94.00-150.00   84
 13  ω     83.00 178.00   1.00   25.00    --  109.13  45.00-120.00   95
 14  ω     56.00 178.00   1.00   25.00    --  109.13  15.00-180.00  122
 15  ω    -70.00  31.00   1.00    5.00    --  -41.68  57.00-120.00  101
 16  ω   -118.00  -9.00   1.00    5.00    --  -41.68 -77.00-120.00  109
 17  ω     80.00 160.00   1.00   25.00    --  109.13  61.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0491017000
_diffrn_orient_matrix_UB_12      -0.0017767000
_diffrn_orient_matrix_UB_13      -0.0818071000
_diffrn_orient_matrix_UB_21      0.1064008000
_diffrn_orient_matrix_UB_22      -0.0318456000
_diffrn_orient_matrix_UB_23      0.0597585000
_diffrn_orient_matrix_UB_31      -0.0415464000
_diffrn_orient_matrix_UB_32      -0.0839282000
_diffrn_orient_matrix_UB_33      -0.0211117000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5073
_reflns_number_total             6643
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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         0.967
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.033
_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)+(0.0900P)²+1.7065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C28(H28), C10(H10), C13(H13), C22(H22), C25(H25)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_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 0.93983(3) 0.58834(2) 0.97013(2) 0.03015(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76927(10) 0.63492(8) 0.95184(8) 0.0394(3) Uani 1 1 d . . . . .
Cl2 Cl 0.99870(10) 0.70251(7) 0.92279(8) 0.0353(3) Uani 1 1 d . . . . .
Cl3 Cl 0.88851(10) 0.46588(7) 1.01107(9) 0.0373(3) Uani 1 1 d . . . . .
Cl4 Cl 0.75821(13) 0.97066(10) 0.29980(12) 0.0575(4) Uani 1 1 d . . . . .
Cl5 Cl 0.60725(12) 0.86749(10) 0.18450(9) 0.0496(3) Uani 1 1 d . . . . .
Cl6 Cl 0.75937(15) 0.80687(11) 0.34068(11) 0.0596(4) Uani 1 1 d . . . . .
C28 C 0.6791(5) 0.8870(3) 0.2960(4) 0.0404(12) Uani 1 1 d . . . . .
H28 H 0.6261 0.8964 0.3329 0.049 Uiso 1 1 calc R . . . .
N1 N 0.6833(3) 0.7599(2) 0.6785(3) 0.0283(8) Uani 1 1 d . . . . .
N2 N 0.8149(3) 0.7362(2) 0.6186(2) 0.0276(8) Uani 1 1 d . . . . .
C1 C 0.7190(4) 0.7685(3) 0.6048(3) 0.0287(9) Uani 1 1 d . . . . .
H1 H 0.6813 0.7938 0.5512 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8420(4) 0.7048(3) 0.7044(3) 0.0331(10) Uani 1 1 d . . . . .
H2 H 0.9064 0.6774 0.7314 0.040 Uiso 1 1 calc R . . . .
C3 C 0.7606(4) 0.7200(3) 0.7423(3) 0.0310(10) Uani 1 1 d . . . . .
H3 H 0.7567 0.7061 0.8012 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5805(4) 0.7875(3) 0.6891(3) 0.0332(10) Uani 1 1 d . . . . .
C5 C 0.4925(5) 0.7375(4) 0.6654(4) 0.0433(13) Uani 1 1 d . . . . .
C6 C 0.3939(5) 0.7666(5) 0.6742(4) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.3315 0.7346 0.6591 0.072 Uiso 1 1 calc R . . . .
C7 C 0.3861(6) 0.8408(5) 0.7043(4) 0.0604(19) Uani 1 1 d . . . . .
H7 H 0.3183 0.8591 0.7104 0.072 Uiso 1 1 calc R . . . .
C8 C 0.4737(6) 0.8894(4) 0.7260(4) 0.0495(15) Uani 1 1 d . . . . .
H8 H 0.4653 0.9410 0.7456 0.059 Uiso 1 1 calc R . . . .
C9 C 0.5746(5) 0.8639(3) 0.7197(3) 0.0351(11) Uani 1 1 d . . . . .
C10 C 0.6746(6) 0.9160(3) 0.7453(4) 0.0460(14) Uani 1 1 d . . . . .
H10 H 0.7188 0.9079 0.7009 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7427(7) 0.8934(4) 0.8396(5) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.6987 0.8982 0.8830 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.8052 0.9283 0.8569 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.7677 0.8395 0.8386 0.095 Uiso 1 1 calc GR . . . .
C12 C 0.6473(7) 1.0025(4) 0.7475(4) 0.0563(18) Uani 1 1 d . . . . .
H12A H 0.5979 1.0174 0.6903 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.7136 1.0334 0.7569 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.6129 1.0123 0.7967 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.5053(6) 0.6531(4) 0.6355(4) 0.0560(18) Uani 1 1 d . . . . .
H13 H 0.5718 0.6506 0.6127 0.067 Uiso 1 1 calc R . . . .
C14 C 0.5196(7) 0.5970(5) 0.7143(6) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.5851 0.6108 0.7602 0.098 Uiso 1 1 calc GR . . . .
H14B H 0.5261 0.5437 0.6934 0.098 Uiso 1 1 calc GR . . . .
H14C H 0.4570 0.6006 0.7399 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.4090(8) 0.6301(5) 0.5584(6) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.3446 0.6243 0.5814 0.125 Uiso 1 1 calc GR . . . .
H15B H 0.4244 0.5805 0.5324 0.125 Uiso 1 1 calc GR . . . .
H15C H 0.3964 0.6707 0.5121 0.125 Uiso 1 1 calc GR . . . .
C16 C 0.8849(4) 0.7354(3) 0.5572(3) 0.0302(10) Uani 1 1 d . . . . .
C17 C 0.9533(5) 0.7996(4) 0.5604(4) 0.0407(12) Uani 1 1 d . . . . .
C18 C 1.0227(5) 0.7963(4) 0.5027(5) 0.0532(16) Uani 1 1 d . . . . .
H18 H 1.0710 0.8382 0.5017 0.064 Uiso 1 1 calc R . . . .
C19 C 1.0211(6) 0.7327(4) 0.4473(5) 0.0561(17) Uani 1 1 d . . . . .
H19 H 1.0691 0.7316 0.4091 0.067 Uiso 1 1 calc R . . . .
C20 C 0.9525(5) 0.6711(4) 0.4456(4) 0.0469(14) Uani 1 1 d . . . . .
H20 H 0.9527 0.6285 0.4061 0.056 Uiso 1 1 calc R . . . .
C21 C 0.8814(4) 0.6710(3) 0.5026(3) 0.0345(11) Uani 1 1 d . . . . .
C22 C 0.8035(5) 0.6042(3) 0.5005(3) 0.0360(11) Uani 1 1 d . . . . .
H22 H 0.7855 0.6031 0.5601 0.043 Uiso 1 1 calc R . . . .
C23 C 0.8509(6) 0.5243(4) 0.4872(5) 0.0549(16) Uani 1 1 d . . . . .
H23A H 0.8717 0.5237 0.4300 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.7967 0.4837 0.4865 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.9145 0.5143 0.5366 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.6983(6) 0.6177(4) 0.4292(5) 0.0551(16) Uani 1 1 d . . . . .
H24A H 0.6682 0.6685 0.4391 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.6466 0.5765 0.4332 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.7125 0.6168 0.3694 0.083 Uiso 1 1 calc GR . . . .
C25 C 0.9544(5) 0.8682(4) 0.6227(4) 0.0485(15) Uani 1 1 d . . . . .
H25 H 0.8966 0.8585 0.6547 0.058 Uiso 1 1 calc R . . . .
C26 C 0.9277(10) 0.9434(5) 0.5736(7) 0.092(3) Uani 1 1 d . . . . .
H26A H 0.9838 0.9560 0.5427 0.138 Uiso 1 1 calc GR . . . .
H26B H 0.9236 0.9849 0.6164 0.138 Uiso 1 1 calc GR . . . .
H26C H 0.8580 0.9386 0.5295 0.138 Uiso 1 1 calc GR . . . .
C27 C 1.0582(9) 0.8730(5) 0.6929(9) 0.125(5) Uani 1 1 d . U . . .
H27A H 1.0708 0.8239 0.7264 0.187 Uiso 1 1 calc GR . . . .
H27B H 1.0547 0.9159 0.7341 0.187 Uiso 1 1 calc GR . . . .
H27C H 1.1174 0.8823 0.6642 0.187 Uiso 1 1 calc GR . . . .


_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 2.2757(13) . ?
Pd1 Cl2 2.2815(12) . ?
Pd1 Cl3 2.3335(13) . ?
Pd1 Cl3 2.3370(13) 3_767 ?
Cl3 Pd1 2.3370(13) 3_767 ?
Cl4 C28 1.748(6) . ?
Cl5 C28 1.764(6) . ?
Cl6 C28 1.751(6) . ?
C28 H28 1.0000 . ?
N1 C1 1.331(6) . ?
N1 C3 1.388(6) . ?
N1 C4 1.446(6) . ?
N2 C1 1.315(7) . ?
N2 C2 1.387(6) . ?
N2 C16 1.455(6) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.340(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C9 1.399(8) . ?
C5 C6 1.396(10) . ?
C5 C13 1.539(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(8) . ?
C9 C10 1.530(9) . ?
C10 H10 1.0000 . ?
C10 C11 1.543(9) . ?
C10 C12 1.526(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.521(10) . ?
C13 C15 1.533(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(8) . ?
C16 C21 1.382(7) . ?
C17 C18 1.405(8) . ?
C17 C25 1.515(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(7) . ?
C21 C22 1.514(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.533(8) . ?
C22 C24 1.528(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.489(10) . ?
C25 C27 1.490(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl1 Pd1 Cl2 92.45(5) . . ?
Cl1 Pd1 Cl3 91.32(5) . . ?
Cl1 Pd1 Cl3 177.10(5) . 3_767 ?
Cl2 Pd1 Cl3 90.31(5) . 3_767 ?
Cl2 Pd1 Cl3 174.95(5) . . ?
Cl3 Pd1 Cl3 85.88(5) . 3_767 ?
Pd1 Cl3 Pd1 94.12(5) . 3_767 ?
Cl4 C28 Cl5 110.2(3) . . ?
Cl4 C28 Cl6 110.6(3) . . ?
Cl4 C28 H28 108.6 . . ?
Cl5 C28 H28 108.6 . . ?
Cl6 C28 Cl5 110.1(3) . . ?
Cl6 C28 H28 108.6 . . ?
C1 N1 C3 108.7(4) . . ?
C1 N1 C4 125.1(4) . . ?
C3 N1 C4 126.2(4) . . ?
C1 N2 C2 108.6(4) . . ?
C1 N2 C16 127.0(4) . . ?
C2 N2 C16 124.4(4) . . ?
N1 C1 H1 125.6 . . ?
N2 C1 N1 108.7(4) . . ?
N2 C1 H1 125.6 . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
N1 C3 H3 126.8 . . ?
C2 C3 N1 106.4(4) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 118.0(5) . . ?
C5 C4 C9 123.8(5) . . ?
C9 C4 N1 118.1(5) . . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C13 121.3(6) . . ?
C6 C5 C13 122.1(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 121.4(5) . . ?
C8 C9 C4 116.5(6) . . ?
C8 C9 C10 122.1(6) . . ?
C9 C10 H10 108.8 . . ?
C9 C10 C11 109.6(5) . . ?
C11 C10 H10 108.8 . . ?
C12 C10 C9 113.1(6) . . ?
C12 C10 H10 108.8 . . ?
C12 C10 C11 107.6(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 108.0 . . ?
C14 C13 C5 110.9(5) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 111.5(6) . . ?
C15 C13 C5 110.4(7) . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 116.8(5) . . ?
C21 C16 N2 118.1(5) . . ?
C21 C16 C17 125.1(5) . . ?
C16 C17 C18 115.8(6) . . ?
C16 C17 C25 122.7(5) . . ?
C18 C17 C25 121.5(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(6) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 116.7(5) . . ?
C16 C21 C22 122.6(5) . . ?
C20 C21 C22 120.7(5) . . ?
C21 C22 H22 107.2 . . ?
C21 C22 C23 113.5(5) . . ?
C21 C22 C24 111.0(5) . . ?
C23 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C24 C22 C23 110.3(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 106.8 . . ?
C26 C25 C17 112.8(6) . . ?
C26 C25 H25 106.8 . . ?
C26 C25 C27 111.7(7) . . ?
C27 C25 C17 111.5(7) . . ?
C27 C25 H25 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.553

####################################################################### 
# 
# 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_vl134
_database_code_depnum_ccdc_archive 'CCDC 1990911'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        VL134
_chemical_formula_moiety         'C23 H20 Cl2 N P Pd'
_chemical_formula_sum            'C23 H20 Cl2 N P Pd'
_chemical_formula_weight         518.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H20 Cl2 N P Pd'
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'
P P 0.1023 0.0942 '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                   8.8655(2)
_cell_length_b                   10.7674(2)
_cell_length_c                   22.2732(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.155(2)
_cell_angle_gamma                90
_cell_volume                     2122.94(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.3480
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -12 -15 0.0607
5 -11 16 0.0591
0 2 31 0.0565
-5 12 16 0.0594
-5 10 -19 0.0821
2 -4 -30 0.0674
0 -14 -11 0.0455
12 5 -4 0.1234
0 14 11 0.0674
-9 8 13 0.0676
-11 -8 2 0.0590

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.5062 -11.8480 -14.6687 0.0117 0.0434 0.9990
5.3686 -10.9273 16.3577 -0.1942 -0.8142 0.5471
-0.4587 1.5982 31.2182 -0.2021 -0.8416 -0.5009
-5.3285 11.5068 16.2124 -0.0248 -0.0984 -0.9948
-5.0623 10.2378 -18.6587 0.2048 0.8581 -0.4709
1.6961 -4.1705 -30.0764 0.1750 0.7274 0.6636
-0.4592 -14.2690 -10.5603 0.4823 -0.1164 0.8682
11.6439 5.3459 -4.4742 -0.9572 0.2290 0.1771
-0.4593 14.1829 11.1696 -0.4174 0.1009 -0.9031
-9.4733 8.0836 13.1356 0.3856 -0.0914 -0.9181
-10.7632 -7.7146 2.0179 0.9725 -0.2328 0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  69.00   1.00   25.00    --  -11.11  19.00 120.00  121
  2  ω    -91.00  30.00   1.00   25.00    --  -11.11 -19.00 -60.00  121
  3  ω    -15.00  10.00   1.00   25.00    --   10.17 -99.00-120.00   25
  4  ω    -15.00  30.00   1.00   25.00    --  -11.11 -99.00 120.00   45
  5  ω    -36.00  63.00   1.00   25.00    --  -11.11  38.00 -30.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722114000
_diffrn_orient_matrix_UB_12      -0.0269197000
_diffrn_orient_matrix_UB_13      -0.0061574000
_diffrn_orient_matrix_UB_21      -0.0048111000
_diffrn_orient_matrix_UB_22      0.0294296000
_diffrn_orient_matrix_UB_23      -0.0285356000
_diffrn_orient_matrix_UB_31      0.0343471000
_diffrn_orient_matrix_UB_32      -0.0524395000
_diffrn_orient_matrix_UB_33      -0.0128549000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4424
_reflns_number_total             5321
_reflns_odcompleteness_completeness 99.87
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.565
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.040
_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)+(0.0210P)²+1.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C6(H6), C14(H14), C20(H20), C4(H4), C3(H3), C19(H19),
 C22(H22), C23(H23), C18(H18), C8(H8), C11(H11), C9(H9), C5(H5), C10(H10),
 C15(H15), C16(H16), C21(H21), C17(H17)
;
_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 0.48170(2) 0.23389(2) 0.61780(2) 0.01244(6) Uani 1 1 d . . . . .
Cl1 Cl 0.64171(6) 0.07543(5) 0.59362(3) 0.01946(12) Uani 1 1 d . . . . .
P1 P 0.68749(6) 0.35423(5) 0.62884(2) 0.01234(12) Uani 1 1 d . . . . .
Cl2 Cl 0.32643(6) 0.39179(5) 0.64460(3) 0.02088(13) Uani 1 1 d . . . . .
N1 N 0.2944(2) 0.11487(16) 0.60539(8) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.6575(2) 0.52005(19) 0.64091(10) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.6548(2) 0.6046(2) 0.59364(10) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.674117 0.577016 0.554274 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7722(2) 0.2076(2) 0.72871(10) 0.0160(5) Uani 1 1 d . . . . .
H12 H 0.682049 0.162149 0.719351 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6282(2) 0.5622(2) 0.69860(10) 0.0177(5) Uani 1 1 d . . . . .
H6 H 0.629016 0.505345 0.731225 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7137(3) 0.3566(2) 0.50631(10) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.606659 0.362022 0.505008 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8093(2) 0.30846(19) 0.69302(9) 0.0130(4) Uani 1 1 d . . . . .
C20 C 0.1593(3) -0.0381(2) 0.54644(11) 0.0198(5) Uani 1 1 d . . . . .
H20 H 0.154517 -0.091676 0.512511 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5951(3) 0.7697(2) 0.66080(11) 0.0215(5) Uani 1 1 d . . . . .
H4 H 0.573267 0.854819 0.667504 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6241(3) 0.7290(2) 0.60370(11) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.622949 0.786381 0.571264 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2825(3) 0.0372(2) 0.55767(10) 0.0178(5) Uani 1 1 d . . . . .
H19 H 0.362314 0.034702 0.530942 0.021 Uiso 1 1 calc R U . . .
C22 C 0.0538(3) 0.0436(2) 0.63384(10) 0.0189(5) Uani 1 1 d . . . . .
H22 H -0.024796 0.047436 0.661103 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1802(2) 0.1165(2) 0.64276(10) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.187319 0.170183 0.676646 0.020 Uiso 1 1 calc R U . . .
C18 C 0.9509(3) 0.33551(19) 0.56332(10) 0.0166(5) Uani 1 1 d . . . . .
H18 H 1.006691 0.327385 0.600769 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7946(2) 0.34726(19) 0.56157(10) 0.0143(4) Uani 1 1 d . . . . .
C8 C 0.9402(2) 0.3755(2) 0.70823(10) 0.0160(5) Uani 1 1 d . . . . .
H8 H 0.963529 0.447281 0.685739 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8661(3) 0.1733(2) 0.77772(10) 0.0190(5) Uani 1 1 d . . . . .
H11 H 0.838794 0.106149 0.802561 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0367(3) 0.3383(2) 0.75591(10) 0.0180(5) Uani 1 1 d . . . . .
H9 H 1.128084 0.382182 0.764902 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5980(2) 0.6865(2) 0.70818(11) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.579141 0.714830 0.747462 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9995(3) 0.2369(2) 0.79046(10) 0.0188(5) Uani 1 1 d . . . . .
H10 H 1.065857 0.211032 0.823003 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7883(3) 0.3582(2) 0.45322(10) 0.0224(5) Uani 1 1 d . . . . .
H15 H 0.732969 0.365430 0.415640 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9446(3) 0.3490(2) 0.45551(11) 0.0235(5) Uani 1 1 d . . . . .
H16 H 0.996504 0.351917 0.419337 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0418(3) -0.0353(2) 0.58504(11) 0.0208(5) Uani 1 1 d . . . . .
H21 H -0.044689 -0.086445 0.578040 0.025 Uiso 1 1 calc R U . . .
C17 C 1.0253(3) 0.3357(2) 0.50988(11) 0.0208(5) Uani 1 1 d . . . . .
H17 H 1.132027 0.326670 0.510849 0.025 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 2.3017(5) . ?
Pd1 P1 2.2402(6) . ?
Pd1 Cl2 2.2875(5) . ?
Pd1 N1 2.1037(18) . ?
P1 C1 1.827(2) . ?
P1 C7 1.812(2) . ?
P1 C13 1.819(2) . ?
N1 C19 1.352(3) . ?
N1 C23 1.346(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C7 1.396(3) . ?
C12 C11 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(3) . ?
C14 C15 1.386(3) . ?
C7 C8 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.372(3) . ?
C20 C21 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(3) . ?
C4 C5 1.384(3) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C22 C21 1.379(3) . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C18 C13 1.390(3) . ?
C18 C17 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C21 H21 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 86.89(2) . . ?
P1 Pd1 Cl2 92.27(2) . . ?
Cl2 Pd1 Cl1 178.28(2) . . ?
N1 Pd1 Cl1 90.57(5) . . ?
N1 Pd1 P1 177.37(5) . . ?
N1 Pd1 Cl2 90.29(5) . . ?
C1 P1 Pd1 117.21(7) . . ?
C7 P1 Pd1 112.07(7) . . ?
C7 P1 C1 103.59(10) . . ?
C7 P1 C13 108.84(10) . . ?
C13 P1 Pd1 110.17(7) . . ?
C13 P1 C1 104.37(9) . . ?
C19 N1 Pd1 120.47(14) . . ?
C23 N1 Pd1 121.73(15) . . ?
C23 N1 C19 117.75(19) . . ?
C2 C1 P1 121.65(17) . . ?
C2 C1 C6 119.1(2) . . ?
C6 C1 P1 119.18(16) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C7 120.3(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C12 C7 P1 120.78(17) . . ?
C8 C7 P1 120.23(16) . . ?
C8 C7 C12 119.0(2) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
N1 C19 C20 122.4(2) . . ?
N1 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.5(2) . . ?
C21 C22 H22 120.2 . . ?
N1 C23 C22 122.6(2) . . ?
N1 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C14 C13 P1 117.24(17) . . ?
C18 C13 P1 123.07(17) . . ?
C18 C13 C14 119.7(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.3(2) . . ?
C22 C21 H21 120.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -95.73(18) . . . . ?
Pd1 P1 C1 C6 80.67(18) . . . . ?
Pd1 P1 C7 C12 0.86(19) . . . . ?
Pd1 P1 C7 C8 -177.73(14) . . . . ?
Pd1 P1 C13 C14 45.09(18) . . . . ?
Pd1 P1 C13 C18 -136.12(16) . . . . ?
Pd1 N1 C19 C20 -177.16(17) . . . . ?
Pd1 N1 C23 C22 176.95(17) . . . . ?
P1 C1 C2 C3 176.67(18) . . . . ?
P1 C1 C6 C5 -176.90(17) . . . . ?
P1 C7 C8 C9 -177.63(16) . . . . ?
C1 P1 C7 C12 128.13(17) . . . . ?
C1 P1 C7 C8 -50.46(18) . . . . ?
C1 P1 C13 C14 -81.56(18) . . . . ?
C1 P1 C13 C18 97.23(19) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C12 C7 C8 C9 3.8(3) . . . . ?
C12 C11 C10 C9 2.8(3) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C7 P1 C1 C2 140.29(18) . . . . ?
C7 P1 C1 C6 -43.32(19) . . . . ?
C7 P1 C13 C14 168.34(16) . . . . ?
C7 P1 C13 C18 -12.9(2) . . . . ?
C7 C12 C11 C10 -1.9(3) . . . . ?
C7 C8 C9 C10 -2.9(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C19 N1 C23 C22 -0.4(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C23 N1 C19 C20 0.3(3) . . . . ?
C23 C22 C21 C20 0.1(3) . . . . ?
C13 P1 C1 C2 26.4(2) . . . . ?
C13 P1 C1 C6 -157.20(17) . . . . ?
C13 P1 C7 C12 -121.24(17) . . . . ?
C13 P1 C7 C8 60.16(19) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C13 C18 C17 C16 0.8(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C11 C12 C7 P1 -179.98(16) . . . . ?
C11 C12 C7 C8 -1.4(3) . . . . ?
C5 C4 C3 C2 0.5(4) . . . . ?
C15 C14 C13 P1 176.84(17) . . . . ?
C15 C14 C13 C18 -2.0(3) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C21 C20 C19 N1 0.1(4) . . . . ?
C21 C22 C23 N1 0.3(3) . . . . ?
C17 C18 C13 P1 -177.49(16) . . . . ?
C17 C18 C13 C14 1.3(3) . . . . ?

_olex2_date_sample_data_collection 2020-03-03
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id VL134
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.798
_oxdiff_exptl_absorpt_empirical_full_min 0.435
####################################################################### 
# 
# 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_sg134-1
_database_code_depnum_ccdc_archive 'CCDC 1978989'
loop_
_audit_author_name
_audit_author_address
'Marina Saab'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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(C20 H29 Cl2 N3 Pd), C H Cl3'
_chemical_formula_sum            'C41 H59 Cl7 N6 Pd2'
_chemical_formula_weight         1096.89
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 Cl2 N3 Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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           27
_space_group_name_H-M_alt        'P c c 2'
_space_group_name_Hall           'P 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   26.68060(10)
_cell_length_b                   15.68200(10)
_cell_length_c                   11.63120(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4866.55(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36850
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.8540
_cell_measurement_theta_min      2.7840
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    9.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -6 -6 0.0466
-15 5 1 0.0228
16 -4 -1 0.0337
1 -2 -7 0.0487
-17 -1 1 0.0105
0 2 7 0.0788
17 1 -2 0.0436
4 10 -1 0.0311
-7 -8 4 0.0329

_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.5884 -5.7607 -6.1220 -0.3541 0.5163 0.7798
-14.5956 5.1311 1.4303 0.5314 -0.7713 0.3503
15.5044 -4.4709 -0.5830 -0.4986 0.7234 -0.4775
0.6313 -2.0355 -7.3930 0.0196 0.7335 0.6794
-17.0741 -0.9075 1.0727 -0.0192 -0.7863 0.6176
0.1870 2.0924 7.3890 -0.0188 -0.7004 -0.7135
16.8654 0.7367 -1.6274 0.0205 0.8311 -0.5558
3.9848 10.0004 -0.9972 0.9593 0.1684 -0.2959
-6.9946 -8.0047 3.9980 -0.8399 -0.5882 0.1058

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.877
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-180.00   81
  2  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00  60.00   99
  3  ω     27.00  98.00   1.00    1.00    --   41.68-125.00-150.00   71
  4  ω    103.00 178.00   1.00    5.00    --  106.01  77.00  60.00   75
  5  ω     80.00 178.00   1.00    5.00    --  106.01  45.00-150.00   98
  6  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 -60.00  101
  7  ω     30.00 139.00   1.00    5.00    --  106.01 -77.00  60.00  109
  8  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  60.00  101
  9  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -60.00  101
 10  ω    103.00 178.00   1.00    5.00    --  106.01  77.00 120.00   75
 11  ω     23.00 107.00   1.00    5.00    --  106.01 -94.00 -90.00   84
 12  ω     77.00 178.00   1.00    5.00    --  106.01  61.00-120.00  101
 13  ω     77.00 178.00   1.00    5.00    --  106.01  61.00   0.00  101
 14  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-180.00  101
 15  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 120.00  101
 16  ω     78.00 178.00   1.00    5.00    --  106.01  30.00  90.00  100
 17  ω     33.00 112.00   1.00    5.00    --  106.01-125.00  60.00   79
 18  ω     33.00 112.00   1.00    5.00    --  106.01-125.00-120.00   79
 19  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 150.00  101
 20  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-120.00  101
 21  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00   0.00  101
 22  ω     77.00 178.00   1.00    5.00    --  106.01  61.00  90.00  101
 23  ω     77.00 178.00   1.00    5.00    --  106.01  61.00  30.00  101
 24  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 120.00  101
 25  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 -90.00  101
 26  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00  60.00   81
 27  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00 -90.00   77
 28  ω     77.00 118.00   1.00    5.00    --  106.01  61.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057848000
_diffrn_orient_matrix_UB_12      0.0953006000
_diffrn_orient_matrix_UB_13      -0.0293892000
_diffrn_orient_matrix_UB_21      0.0406470000
_diffrn_orient_matrix_UB_22      -0.0086710000
_diffrn_orient_matrix_UB_23      -0.0933604000
_diffrn_orient_matrix_UB_31      -0.0405886000
_diffrn_orient_matrix_UB_32      -0.0223099000
_diffrn_orient_matrix_UB_33      -0.0892197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9483
_reflns_number_total             9822
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.752
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 4324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.027
_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)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C30(H30), C24(H24), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C28(H28A,H28B), C27(H27A,H27B), C9(H9A,H9B), C29(H29A,H29B),
 C15(H15A,H15B), C13(H13A,H13B), C25(H25A,H25B), C5(H5A,H5B), C11(H11A,H11B),
 C26(H26A,H26B), C14(H14A,H14B), C6(H6A,H6B), C7(H7A,H7B), C31(H31A,H31B),
 C35(H35A,H35B), C8(H8A,H8B), C34(H34A,H34B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C22(H22), C39(H39), C36(H36), C40(H40), C37(H37), C16(H16), C23(H23),
 C3(H3), C17(H17), C18(H18), C20(H20), C19(H19), C38(H38)
;
_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 0.14502(2) 0.30561(2) 0.30541(2) 0.01629(6) Uani 1 1 d . . . . .
Pd2 Pd 0.39049(2) 0.24320(2) 0.70154(2) 0.01742(6) Uani 1 1 d . . . . .
Cl1 Cl 0.08276(3) 0.32377(5) 0.44085(7) 0.02266(16) Uani 1 1 d . . . . .
Cl3 Cl 0.39188(3) 0.35662(5) 0.82675(7) 0.02288(17) Uani 1 1 d . . . . .
Cl4 Cl 0.39301(3) 0.13173(5) 0.57293(8) 0.02475(18) Uani 1 1 d . . . . .
Cl2 Cl 0.20054(3) 0.29191(6) 0.15471(8) 0.02754(18) Uani 1 1 d . . . . .
Cl6 Cl 0.15468(4) -0.05101(7) 0.57339(10) 0.0384(2) Uani 1 1 d . . . . .
Cl7 Cl 0.22058(5) -0.03754(8) 0.77143(11) 0.0476(3) Uani 1 1 d . . . . .
Cl5 Cl 0.11338(4) -0.04914(9) 0.80430(12) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.06287(11) 0.33663(18) 0.1375(3) 0.0196(6) Uani 1 1 d . . . . .
N2 N 0.10657(11) 0.44988(18) 0.1694(3) 0.0191(6) Uani 1 1 d . . . . .
N3 N 0.19383(12) 0.24097(18) 0.4207(3) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.47756(12) 0.30051(19) 0.5623(3) 0.0237(6) Uani 1 1 d . . . . .
N4 N 0.41260(11) 0.37848(19) 0.5287(3) 0.0222(6) Uani 1 1 d . . . . .
N6 N 0.34793(11) 0.16922(19) 0.8179(3) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.10164(12) 0.36686(19) 0.1981(3) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.06992(13) 0.4720(2) 0.0910(3) 0.0218(7) Uani 1 1 d . . . . .
H2 H 0.064939 0.526704 0.057786 0.026 Uiso 1 1 calc R . . . .
C21 C 0.42902(14) 0.3121(2) 0.5911(3) 0.0220(7) Uani 1 1 d . . . . .
C12 C 0.20686(14) 0.6218(2) 0.2122(4) 0.0263(7) Uani 1 1 d . . . . .
H12A H 0.230959 0.589060 0.259566 0.032 Uiso 1 1 calc R . . . .
H12B H 0.226212 0.656801 0.157048 0.032 Uiso 1 1 calc R . . . .
C4 C 0.04210(14) 0.2503(2) 0.1481(3) 0.0215(7) Uani 1 1 d . . . . .
H4 H 0.063981 0.217325 0.201860 0.026 Uiso 1 1 calc R . . . .
C22 C 0.49146(15) 0.3594(3) 0.4798(4) 0.0289(8) Uani 1 1 d . . . . .
H22 H 0.523460 0.364392 0.444633 0.035 Uiso 1 1 calc R . . . .
C28 C 0.31385(15) 0.5460(2) 0.5998(4) 0.0285(8) Uani 1 1 d . . . . .
H28A H 0.316942 0.605451 0.627607 0.034 Uiso 1 1 calc R . . . .
H28B H 0.294591 0.513334 0.657707 0.034 Uiso 1 1 calc R . . . .
C27 C 0.28543(14) 0.5454(2) 0.4853(4) 0.0268(8) Uani 1 1 d . . . . .
H27A H 0.250937 0.566856 0.497463 0.032 Uiso 1 1 calc R . . . .
H27B H 0.302373 0.583855 0.430121 0.032 Uiso 1 1 calc R . . . .
C9 C -0.01050(13) 0.2549(2) 0.2006(4) 0.0261(7) Uani 1 1 d . . . . .
H9A H -0.008510 0.280833 0.278037 0.031 Uiso 1 1 calc R . . . .
H9B H -0.032070 0.291597 0.152167 0.031 Uiso 1 1 calc R . . . .
C29 C 0.36609(14) 0.5071(2) 0.5874(3) 0.0255(7) Uani 1 1 d . . . . .
H29A H 0.382608 0.504773 0.663510 0.031 Uiso 1 1 calc R . . . .
H29B H 0.386746 0.543265 0.536167 0.031 Uiso 1 1 calc R . . . .
C15 C 0.10907(13) 0.5686(2) 0.3050(4) 0.0280(8) Uani 1 1 d . . . . .
H15A H 0.089134 0.533993 0.359608 0.034 Uiso 1 1 calc R . . . .
H15B H 0.085541 0.601682 0.256679 0.034 Uiso 1 1 calc R . . . .
C13 C 0.17602(15) 0.6802(2) 0.2899(4) 0.0304(8) Uani 1 1 d . . . . .
H13A H 0.198916 0.717045 0.334899 0.036 Uiso 1 1 calc R . . . .
H13B H 0.154704 0.717591 0.241809 0.036 Uiso 1 1 calc R . . . .
C25 C 0.33573(14) 0.4177(2) 0.4217(3) 0.0247(7) Uani 1 1 d . . . . .
H25A H 0.333363 0.358954 0.391175 0.030 Uiso 1 1 calc R . . . .
H25B H 0.355170 0.452430 0.366293 0.030 Uiso 1 1 calc R . . . .
C39 C 0.27962(15) 0.1567(3) 0.9503(4) 0.0309(8) Uani 1 1 d . . . . .
H39 H 0.252289 0.182593 0.989278 0.037 Uiso 1 1 calc R . . . .
C36 C 0.35766(14) 0.0861(2) 0.8338(3) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.384526 0.060912 0.792254 0.031 Uiso 1 1 calc R . . . .
C5 C 0.04192(15) 0.2044(2) 0.0324(3) 0.0262(8) Uani 1 1 d . . . . .
H5A H 0.076694 0.198782 0.003761 0.031 Uiso 1 1 calc R . . . .
H5B H 0.022594 0.238191 -0.024212 0.031 Uiso 1 1 calc R . . . .
C40 C 0.30922(15) 0.2037(2) 0.8762(4) 0.0255(8) Uani 1 1 d . . . . .
H40 H 0.302039 0.262591 0.866029 0.031 Uiso 1 1 calc R . . . .
C10 C 0.14030(13) 0.5098(2) 0.2290(3) 0.0203(7) Uani 1 1 d . . . . .
H10 H 0.162876 0.475800 0.280118 0.024 Uiso 1 1 calc R . . . .
C37 C 0.33010(15) 0.0354(2) 0.9082(4) 0.0309(8) Uani 1 1 d . . . . .
H37 H 0.338415 -0.022960 0.918687 0.037 Uiso 1 1 calc R . . . .
C16 C 0.24354(15) 0.2432(2) 0.4052(4) 0.0264(8) Uani 1 1 d . . . . .
H16 H 0.256495 0.273258 0.340873 0.032 Uiso 1 1 calc R . . . .
C11 C 0.17298(13) 0.5596(2) 0.1458(3) 0.0235(7) Uani 1 1 d . . . . .
H11A H 0.151528 0.591821 0.091610 0.028 Uiso 1 1 calc R . . . .
H11B H 0.193919 0.519655 0.100683 0.028 Uiso 1 1 calc R . . . .
C26 C 0.28326(14) 0.4552(2) 0.4352(3) 0.0260(7) Uani 1 1 d . . . . .
H26A H 0.263207 0.418141 0.486550 0.031 Uiso 1 1 calc R . . . .
H26B H 0.266510 0.456792 0.359272 0.031 Uiso 1 1 calc R . . . .
C23 C 0.45097(15) 0.4085(3) 0.4588(4) 0.0282(8) Uani 1 1 d . . . . .
H23 H 0.449061 0.454822 0.406325 0.034 Uiso 1 1 calc R . . . .
C3 C 0.04264(14) 0.4016(2) 0.0708(3) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.014771 0.397032 0.020294 0.027 Uiso 1 1 calc R . . . .
C17 C 0.27689(16) 0.2033(3) 0.4793(4) 0.0313(9) Uani 1 1 d . . . . .
H17 H 0.311966 0.206477 0.465853 0.038 Uiso 1 1 calc R . . . .
C14 C 0.14300(16) 0.6297(3) 0.3719(4) 0.0331(9) Uani 1 1 d . . . . .
H14A H 0.122136 0.669461 0.417605 0.040 Uiso 1 1 calc R . . . .
H14B H 0.164299 0.596900 0.425741 0.040 Uiso 1 1 calc R . . . .
C6 C 0.01830(17) 0.1157(2) 0.0454(4) 0.0327(9) Uani 1 1 d . . . . .
H6A H 0.017135 0.087305 -0.030570 0.039 Uiso 1 1 calc R . . . .
H6B H 0.039329 0.080485 0.097081 0.039 Uiso 1 1 calc R . . . .
C18 C 0.25852(16) 0.1593(2) 0.5722(4) 0.0310(9) Uani 1 1 d . . . . .
H18 H 0.280609 0.131194 0.623932 0.037 Uiso 1 1 calc R . . . .
C20 C 0.17597(16) 0.1980(2) 0.5122(4) 0.0264(8) Uani 1 1 d . . . . .
H20 H 0.140784 0.195903 0.524425 0.032 Uiso 1 1 calc R . . . .
C7 C -0.03390(16) 0.1216(3) 0.0938(5) 0.0368(10) Uani 1 1 d . . . . .
H7A H -0.048001 0.063542 0.102272 0.044 Uiso 1 1 calc R . . . .
H7B H -0.055481 0.153643 0.039666 0.044 Uiso 1 1 calc R . . . .
C19 C 0.20742(16) 0.1566(2) 0.5890(4) 0.0311(8) Uani 1 1 d . . . . .
H19 H 0.193830 0.126585 0.652770 0.037 Uiso 1 1 calc R . . . .
C30 C 0.51093(15) 0.2370(2) 0.6157(4) 0.0277(8) Uani 1 1 d . . . . .
H30 H 0.491452 0.207307 0.677261 0.033 Uiso 1 1 calc R . . . .
C24 C 0.36237(13) 0.4166(2) 0.5370(3) 0.0217(7) Uani 1 1 d . . . . .
H24 H 0.342054 0.381150 0.591150 0.026 Uiso 1 1 calc R . . . .
C38 C 0.29041(16) 0.0712(3) 0.9668(4) 0.0329(9) Uani 1 1 d . . . . .
H38 H 0.270752 0.037719 1.017801 0.039 Uiso 1 1 calc R . . . .
C31 C 0.52800(16) 0.1698(3) 0.5297(4) 0.0358(9) Uani 1 1 d . . . . .
H31A H 0.548230 0.196757 0.468340 0.043 Uiso 1 1 calc R . . . .
H31B H 0.498479 0.142390 0.493686 0.043 Uiso 1 1 calc R . . . .
C35 C 0.55550(17) 0.2804(3) 0.6727(4) 0.0385(10) Uani 1 1 d . . . . .
H35A H 0.543463 0.323747 0.728110 0.046 Uiso 1 1 calc R . . . .
H35B H 0.575979 0.309723 0.613692 0.046 Uiso 1 1 calc R . . . .
C8 C -0.03389(16) 0.1659(3) 0.2098(5) 0.0375(9) Uani 1 1 d . . . . .
H8A H -0.014673 0.131385 0.265748 0.045 Uiso 1 1 calc R . . . .
H8B H -0.068732 0.170973 0.238262 0.045 Uiso 1 1 calc R . . . .
C41 C 0.16448(17) -0.0803(3) 0.7176(4) 0.0344(9) Uani 1 1 d . . . . .
H41 H 0.167089 -0.143898 0.720938 0.041 Uiso 1 1 calc R . . . .
C34 C 0.5876(2) 0.2139(4) 0.7355(5) 0.0517(13) Uani 1 1 d . . . . .
H34A H 0.617446 0.242048 0.768920 0.062 Uiso 1 1 calc R . . . .
H34B H 0.567968 0.188656 0.799180 0.062 Uiso 1 1 calc R . . . .
C32 C 0.55945(19) 0.1026(3) 0.5928(6) 0.0490(13) Uani 1 1 d . . . . .
H32A H 0.538276 0.072972 0.650108 0.059 Uiso 1 1 calc R . . . .
H32B H 0.571608 0.059695 0.536942 0.059 Uiso 1 1 calc R . . . .
C33 C 0.60426(18) 0.1436(4) 0.6535(5) 0.0500(13) Uani 1 1 d . . . . .
H33A H 0.622758 0.099468 0.697024 0.060 Uiso 1 1 calc R . . . .
H33B H 0.627305 0.167882 0.595310 0.060 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 2.3071(8) . ?
Pd1 Cl2 2.3049(9) . ?
Pd1 N3 2.127(3) . ?
Pd1 C1 1.955(4) . ?
Pd2 Cl3 2.2991(8) . ?
Pd2 Cl4 2.3017(9) . ?
Pd2 N6 2.114(3) . ?
Pd2 C21 1.968(4) . ?
Cl6 C41 1.759(5) . ?
Cl7 C41 1.756(4) . ?
Cl5 C41 1.765(5) . ?
N1 C1 1.338(5) . ?
N1 C4 1.468(4) . ?
N1 C3 1.389(4) . ?
N2 C1 1.350(4) . ?
N2 C2 1.381(5) . ?
N2 C10 1.475(4) . ?
N3 C16 1.339(5) . ?
N3 C20 1.347(5) . ?
N5 C21 1.350(5) . ?
N5 C22 1.383(5) . ?
N5 C30 1.473(5) . ?
N4 C21 1.343(5) . ?
N4 C23 1.390(5) . ?
N4 C24 1.471(5) . ?
N6 C36 1.342(5) . ?
N6 C40 1.349(5) . ?
C2 C3 1.344(5) . ?
C12 C13 1.527(5) . ?
C12 C11 1.538(5) . ?
C4 C9 1.532(5) . ?
C4 C5 1.525(5) . ?
C22 C23 1.349(6) . ?
C28 C27 1.533(6) . ?
C28 C29 1.529(5) . ?
C27 C26 1.532(5) . ?
C9 C8 1.531(5) . ?
C29 C24 1.537(5) . ?
C15 C10 1.524(5) . ?
C15 C14 1.531(5) . ?
C13 C14 1.521(6) . ?
C25 C26 1.526(5) . ?
C25 C24 1.518(5) . ?
C39 C40 1.382(6) . ?
C39 C38 1.384(6) . ?
C36 C37 1.386(6) . ?
C5 C6 1.536(5) . ?
C10 C11 1.519(5) . ?
C37 C38 1.379(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.374(7) . ?
C6 C7 1.505(7) . ?
C18 C19 1.378(6) . ?
C20 C19 1.387(5) . ?
C7 C8 1.518(7) . ?
C30 C31 1.523(6) . ?
C30 C35 1.522(6) . ?
C31 C32 1.533(6) . ?
C35 C34 1.535(7) . ?
C34 C33 1.524(8) . ?
C32 C33 1.530(8) . ?

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
Cl2 Pd1 Cl1 173.48(3) . . ?
N3 Pd1 Cl1 93.97(9) . . ?
N3 Pd1 Cl2 92.39(9) . . ?
C1 Pd1 Cl1 87.08(10) . . ?
C1 Pd1 Cl2 86.60(10) . . ?
C1 Pd1 N3 178.49(13) . . ?
Cl3 Pd2 Cl4 177.12(3) . . ?
N6 Pd2 Cl3 91.58(9) . . ?
N6 Pd2 Cl4 90.86(9) . . ?
C21 Pd2 Cl3 88.87(11) . . ?
C21 Pd2 Cl4 88.72(11) . . ?
C21 Pd2 N6 178.90(14) . . ?
C1 N1 C4 125.0(3) . . ?
C1 N1 C3 109.6(3) . . ?
C3 N1 C4 125.2(3) . . ?
C1 N2 C2 109.7(3) . . ?
C1 N2 C10 123.9(3) . . ?
C2 N2 C10 125.6(3) . . ?
C16 N3 Pd1 120.6(3) . . ?
C16 N3 C20 118.0(3) . . ?
C20 N3 Pd1 121.3(3) . . ?
C21 N5 C22 109.9(3) . . ?
C21 N5 C30 124.5(3) . . ?
C22 N5 C30 125.6(3) . . ?
C21 N4 C23 109.8(3) . . ?
C21 N4 C24 125.3(3) . . ?
C23 N4 C24 124.9(3) . . ?
C36 N6 Pd2 121.1(3) . . ?
C36 N6 C40 118.0(3) . . ?
C40 N6 Pd2 120.9(2) . . ?
N1 C1 Pd1 128.3(2) . . ?
N1 C1 N2 106.7(3) . . ?
N2 C1 Pd1 125.0(2) . . ?
C3 C2 N2 107.0(3) . . ?
N5 C21 Pd2 126.1(3) . . ?
N4 C21 Pd2 127.5(3) . . ?
N4 C21 N5 106.5(3) . . ?
C13 C12 C11 111.2(3) . . ?
N1 C4 C9 109.7(3) . . ?
N1 C4 C5 111.2(3) . . ?
C5 C4 C9 111.7(3) . . ?
C23 C22 N5 107.0(3) . . ?
C29 C28 C27 111.5(3) . . ?
C26 C27 C28 110.8(3) . . ?
C8 C9 C4 111.0(3) . . ?
C28 C29 C24 110.2(3) . . ?
C10 C15 C14 110.5(3) . . ?
C14 C13 C12 111.8(3) . . ?
C24 C25 C26 110.1(3) . . ?
C40 C39 C38 119.0(4) . . ?
N6 C36 C37 122.7(4) . . ?
C4 C5 C6 110.0(3) . . ?
N6 C40 C39 122.4(4) . . ?
N2 C10 C15 108.9(3) . . ?
N2 C10 C11 112.2(3) . . ?
C11 C10 C15 111.9(3) . . ?
C38 C37 C36 118.9(4) . . ?
N3 C16 C17 122.7(4) . . ?
C10 C11 C12 110.1(3) . . ?
C25 C26 C27 111.1(3) . . ?
C22 C23 N4 106.9(3) . . ?
C2 C3 N1 107.1(3) . . ?
C18 C17 C16 119.1(4) . . ?
C13 C14 C15 110.5(4) . . ?
C7 C6 C5 111.1(3) . . ?
C17 C18 C19 118.7(4) . . ?
N3 C20 C19 121.9(4) . . ?
C6 C7 C8 111.1(4) . . ?
C18 C19 C20 119.5(4) . . ?
N5 C30 C31 111.8(4) . . ?
N5 C30 C35 110.7(3) . . ?
C35 C30 C31 111.2(3) . . ?
N4 C24 C29 110.0(3) . . ?
N4 C24 C25 111.9(3) . . ?
C25 C24 C29 110.9(3) . . ?
C37 C38 C39 119.0(4) . . ?
C30 C31 C32 109.0(4) . . ?
C30 C35 C34 109.8(4) . . ?
C7 C8 C9 110.8(4) . . ?
Cl6 C41 Cl5 111.0(2) . . ?
Cl7 C41 Cl6 111.5(2) . . ?
Cl7 C41 Cl5 110.4(3) . . ?
C33 C34 C35 110.9(4) . . ?
C33 C32 C31 111.1(4) . . ?
C34 C33 C32 111.4(4) . . ?

_olex2_date_sample_data_collection 2019-12-18
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.761
