# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_fb181_dcmhex
_database_code_depnum_ccdc_archive 'CCDC 2367688'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl2 Pd2'
_chemical_formula_sum            'C20 H22 Cl2 Pd2'
_chemical_formula_weight         546.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H22 Cl2 Pd2'
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'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.0880(7)
_cell_length_b                   7.4392(9)
_cell_length_c                   15.9356(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.607(10)
_cell_angle_gamma                90
_cell_volume                     958.76(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2340
_cell_measurement_theta_min      5.5070
_shelx_estimated_absorpt_T_max   0.472
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    17.667
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -9 0.0213
-3 -1 8 0.0423
3 -3 5 0.0244
-1 5 1 0.0235
1 -5 -1 0.0235
-4 -1 -5 0.0565

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
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
0.2372 2.4177 -8.9352 -0.0012 -0.0091 -1.0000
-2.9513 -0.8523 8.3994 -0.1344 -0.5578 0.8190
3.3517 -3.0459 4.5737 0.1730 0.7257 0.6659
-0.7826 4.7607 0.9135 -0.8420 -0.3499 -0.4106
0.7826 -4.7607 -0.9135 0.8420 0.3499 0.4106
-4.2993 -1.0530 -5.3875 0.6200 -0.7255 -0.2988

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4826
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.851
_diffrn_reflns_theta_min         2.773
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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    --  -41.18 125.00-180.00   81
  2  ω   -113.00 -66.00   1.00    1.00    --  -41.18-141.00-106.00   47
  3  ω    -21.00  74.00   1.00    1.00    --   41.18 -77.00  60.00   95
  4  ω     30.00 134.00   1.00    2.50    --  106.01 -30.00 -30.00  104
  5  ω     33.00 112.00   1.00    2.50    --  106.01-125.00-180.00   79
  6  ω     33.00 112.00   1.00    2.50    --  106.01-125.00-120.00   79
  7  ω     23.00 107.00   1.00    2.50    --  106.01 -94.00 -60.00   84
  8  ω   -113.00 -13.00   1.00    1.00    --  -41.18 -57.00   0.00  100
  9  ω   -113.00 -13.00   1.00    1.00    --  -41.18 -57.00 120.00  100
 10  ω     53.00 178.00   1.00    2.50    --  106.01  15.00  60.00  125
 11  ω     53.00 178.00   1.00    2.50    --  106.01  15.00 -60.00  125
 12  ω     77.00 178.00   1.00    2.50    --  106.01  61.00-180.00  101
 13  ω     77.00 178.00   1.00    2.50    --  106.01  61.00 120.00  101
 14  ω   -113.00 -13.00   1.00    1.00    --  -41.18 -57.00-120.00  100
 15  ω   -113.00 -13.00   1.00    1.00    --  -41.18 -57.00 -60.00  100
 16  ω     33.00 132.00   1.00    2.50    --  106.01 -45.00 120.00   99
 17  ω     80.00 153.00   1.00    2.50    --  106.01  45.00  90.00   73
 18  ω     23.00 107.00   1.00    2.50    --  106.01 -94.00  30.00   84
;
_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      -0.0411484000
_diffrn_orient_matrix_UB_12      -0.1743892000
_diffrn_orient_matrix_UB_13      -0.0481504000
_diffrn_orient_matrix_UB_21      0.1857736000
_diffrn_orient_matrix_UB_22      -0.0419326000
_diffrn_orient_matrix_UB_23      -0.0053911000
_diffrn_orient_matrix_UB_31      -0.0097414000
_diffrn_orient_matrix_UB_32      -0.1038800000
_diffrn_orient_matrix_UB_33      0.0835457000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                942
_reflns_number_total             1031
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.056
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+5.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1393
_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
 C3-C4
 1.49 with sigma of 0.005
 C2-C3 = C1-C2
 1.41 with sigma of 0.005
 C1-H1B = C1-H1A
 0.95 with sigma of 0.01
 C2-H2
 0.95 with sigma of 0.01
 C3-H3 = C3-H3_$1
 0.95 with sigma of 0.02
 C1-C3
 2.39 with sigma of 0.01
 C2-C4
 2.57 with sigma of 0.01
 C2-H1A
 1.988 with sigma of 0.01
 H1B-Pd1
 2.608 with sigma of 0.01
 Pd1-H1A
 2.756 with sigma of 0.01
 C2-H1B
 2.216 with sigma of 0.01
 H2-C3
 2.17 with sigma of 0.01
 H2-C1
 2.06 with sigma of 0.01
 Pd1-H2
 2.8 with sigma of 0.01
 C2-H3
 2 with sigma of 0.04
 H3-Pd1
 2.6 with sigma of 0.04
 H3-C4
 2.1 with sigma of 0.04
 C2_$1-H3_$1
 2 with sigma of 0.04
 H3_$1-Pd1
 2.6 with sigma of 0.04
 H3_$1-C4
 2.1 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Others
 Fixed Sof: Cl1(0.5) C1(0.5) C2(0.5) H1A(0.5) H1B(0.5) H2(0.5) H3(0.5)
 H8A(0.5) H8B(0.5) H8C(0.5)
 Fixed Uiso: H2(1.2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.33856(7) 0.500000 0.92733(4) 0.0373(3) Uani 1 2 d DS T P . .
Cl1 Cl 0.6313(3) 0.4429(4) 0.92366(16) 0.0364(7) Uani 0.5 1 d . . P . .
C1 C 0.0837(12) 0.5612(19) 0.9071(6) 0.044(3) Uani 0.5 1 d D U P . .
C2 C 0.1682(13) 0.6282(12) 0.8357(6) 0.059(3) Uani 0.5 1 d D U P . .
H1A H 0.030(2) 0.654(4) 0.9373(11) 0.071 Uiso 0.5 1 d D U P . .
H1B H 0.0188(15) 0.458(4) 0.920(2) 0.071 Uiso 0.5 1 d D U P . .
H2 H 0.171(3) 0.7594(14) 0.8309(10) 1.200 Uiso 0.5 1 d D U P . .
C3 C 0.2670(11) 0.500000 0.7975(5) 0.071(3) Uani 1 2 d DS TU P . .
H3 H 0.201(4) 0.389(3) 0.7928(19) 0.06(5) Uiso 0.5 1 d D . P . .
C4 C 0.3928(10) 0.500000 0.7317(5) 0.048(2) Uani 1 2 d DS T P . .
C5 C 0.4502(8) 0.3416(12) 0.6999(4) 0.0477(17) Uani 1 1 d . . . . .
H5 H 0.408803 0.231003 0.720890 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5688(8) 0.3402(10) 0.6373(4) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.608415 0.229138 0.616037 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6287(10) 0.500000 0.6060(5) 0.0363(18) Uani 1 2 d S T P . .
C8 C 0.7574(12) 0.500000 0.5362(6) 0.044(2) Uani 1 2 d S T P . .
H8A H 0.838014 0.404039 0.546631 0.065 Uiso 0.5 1 calc R U P A -1
H8B H 0.814290 0.616266 0.535341 0.065 Uiso 0.5 1 calc R U P A -1
H8C H 0.702176 0.479695 0.481985 0.065 Uiso 0.5 1 calc R U P A -1


_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 2.407(3) 6_565 ?
Pd1 Cl1 2.407(3) . ?
Pd1 Cl1 2.422(3) 2_657 ?
Pd1 Cl1 2.422(3) 5_667 ?
Pd1 C1 2.133(10) 6_565 ?
Pd1 C1 2.133(10) . ?
Pd1 C2 2.213(11) 6_565 ?
Pd1 C2 2.213(11) . ?
Pd1 C3 2.142(9) . ?
C1 C2 1.423(5) . ?
C1 H1A 0.952(10) . ?
C1 H1B 0.953(10) . ?
C1 H1B 0.58(3) 6_565 ?
C2 H2 0.979(8) . ?
C2 C3 1.389(5) . ?
C2 H3 0.75(3) 6_565 ?
C3 H3 0.985(13) . ?
C3 H3 0.985(13) 6_565 ?
C3 C4 1.469(5) . ?
C4 C5 1.366(9) 6_565 ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(8) . ?
C7 C8 1.531(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 Cl1 20.32(14) 6_565 . ?
Cl1 Pd1 Cl1 20.20(14) 5_667 2_657 ?
Cl1 Pd1 Cl1 84.50(10) 6_565 5_667 ?
Cl1 Pd1 Cl1 84.50(10) . 2_657 ?
Cl1 Pd1 Cl1 88.05(9) 6_565 2_657 ?
Cl1 Pd1 Cl1 88.05(9) . 5_667 ?
C1 Pd1 Cl1 169.7(2) . . ?
C1 Pd1 Cl1 101.4(3) 6_565 2_657 ?
C1 Pd1 Cl1 155.3(4) . 6_565 ?
C1 Pd1 Cl1 101.4(3) . 5_667 ?
C1 Pd1 Cl1 155.3(4) 6_565 . ?
C1 Pd1 Cl1 105.8(2) . 2_657 ?
C1 Pd1 Cl1 169.7(2) 6_565 6_565 ?
C1 Pd1 Cl1 105.8(2) 6_565 5_667 ?
C1 Pd1 C1 24.7(7) 6_565 . ?
C1 Pd1 C2 53.0(5) 6_565 . ?
C1 Pd1 C2 38.19(18) . . ?
C1 Pd1 C2 53.0(5) . 6_565 ?
C1 Pd1 C2 38.19(18) 6_565 6_565 ?
C1 Pd1 C3 66.6(3) . . ?
C1 Pd1 C3 66.6(3) 6_565 . ?
C2 Pd1 Cl1 141.1(2) 6_565 5_667 ?
C2 Pd1 Cl1 120.9(3) 6_565 . ?
C2 Pd1 Cl1 120.9(3) . 6_565 ?
C2 Pd1 Cl1 131.8(2) 6_565 6_565 ?
C2 Pd1 Cl1 131.8(2) . . ?
C2 Pd1 Cl1 128.8(2) . 5_667 ?
C2 Pd1 Cl1 128.8(2) 6_565 2_657 ?
C2 Pd1 Cl1 141.06(19) . 2_657 ?
C2 Pd1 C2 51.0(6) 6_565 . ?
C3 Pd1 Cl1 165.96(16) . 2_657 ?
C3 Pd1 Cl1 103.4(2) . . ?
C3 Pd1 Cl1 103.4(2) . 6_565 ?
C3 Pd1 Cl1 165.96(16) . 5_667 ?
C3 Pd1 C2 37.16(16) . . ?
C3 Pd1 C2 37.16(16) . 6_565 ?
Pd1 Cl1 Pd1 91.95(9) . 5_667 ?
Pd1 C1 H1A 121.8(15) . . ?
Pd1 C1 H1B 109.2(12) . . ?
Pd1 C1 H1B 140(4) . 6_565 ?
C2 C1 Pd1 65.6(5) 6_565 . ?
C2 C1 Pd1 74.0(6) . . ?
C2 C1 C2 67.1(6) . 6_565 ?
C2 C1 H1A 112.1(13) . . ?
C2 C1 H1A 172.4(16) 6_565 . ?
C2 C1 H1B 136(2) . . ?
C2 C1 H1B 144(3) . 6_565 ?
C2 C1 H1B 75(2) 6_565 . ?
C2 C1 H1B 110(3) 6_565 6_565 ?
H1A C1 H1B 65(4) . 6_565 ?
H1A C1 H1B 103(3) . . ?
Pd1 C2 H2 117.7(14) . . ?
Pd1 C2 H3 107.7(19) . 6_565 ?
C1 C2 Pd1 67.9(6) . . ?
C1 C2 H2 115.1(9) . . ?
C1 C2 H3 148(3) . 6_565 ?
H2 C2 H3 95(2) . 6_565 ?
C3 C2 Pd1 68.7(5) . . ?
C3 C2 C1 113.2(7) . . ?
C3 C2 H2 129.3(10) . . ?
Pd1 C3 H3 102(2) . 6_565 ?
Pd1 C3 H3 102(2) . . ?
C2 C3 Pd1 74.2(6) 6_565 . ?
C2 C3 Pd1 74.2(6) . . ?
C2 C3 C2 86.7(9) 6_565 . ?
C2 C3 H3 107(2) 6_565 6_565 ?
C2 C3 H3 107(2) . . ?
C2 C3 C4 136.0(5) . . ?
C2 C3 C4 136.0(5) 6_565 . ?
H3 C3 H3 114(5) . 6_565 ?
C4 C3 Pd1 120.5(6) . . ?
C4 C3 H3 109.0(17) . . ?
C4 C3 H3 109.0(17) . 6_565 ?
C5 C4 C3 120.4(4) . . ?
C5 C4 C3 120.4(4) 6_565 . ?
C5 C4 C5 119.3(8) 6_565 . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C6 119.1(8) . 6_565 ?
C6 C7 C8 120.5(4) . . ?
C6 C7 C8 120.5(4) 6_565 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C1 C2 C3 53.0(9) . . . . ?
Pd1 C2 C3 C2 74.5(6) . . . 6_565 ?
Pd1 C2 C3 C4 -117.8(12) . . . . ?
Pd1 C3 C4 C5 -90.9(7) . . . 6_565 ?
Pd1 C3 C4 C5 90.9(7) . . . . ?
C1 C2 C3 Pd1 -52.6(9) . . . . ?
C1 C2 C3 C2 21.9(14) . . . 6_565 ?
C1 C2 C3 C4 -170.3(11) . . . . ?
C2 C1 C2 Pd1 -69.8(4) 6_565 . . . ?
C2 C1 C2 C3 -16.8(11) 6_565 . . . ?
C2 C3 C4 C5 7.9(18) . . . 6_565 ?
C2 C3 C4 C5 170.2(11) 6_565 . . 6_565 ?
C2 C3 C4 C5 -7.9(18) 6_565 . . . ?
C2 C3 C4 C5 -170.2(11) . . . . ?
C3 C4 C5 C6 179.6(7) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C4 C5 C6 1.5(13) 6_565 . . . ?
C5 C6 C7 C6 -0.4(12) . . . 6_565 ?
C5 C6 C7 C8 -179.2(7) . . . . ?

_olex2_date_sample_data_collection 2022-03-04
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 2.149
_oxdiff_exptl_absorpt_empirical_full_min 0.600

# start Validation Reply Form
_vrf_PLAT971_fb181_dcmhex        
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Pd1             2.90 eA-3  
RESPONSE: Despite proper data collection and absorption correction, 
there are still residual electron density peaks 
in the close vicinity of heavy atoms, due to absorption.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fb_178
_database_code_depnum_ccdc_archive 'CCDC 2367689'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 Cl2 Pd2, 1[C6H14]'
_chemical_formula_sum            'C32 H48 Cl2 Pd2'
_chemical_formula_weight         716.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N2 O2'
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'
Cl Cl 0.3639 0.7018 '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'
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           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                   6.0531(2)
_cell_length_b                   13.6424(6)
_cell_length_c                   38.9669(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.464(4)
_cell_angle_gamma                90
_cell_volume                     3216.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.4630
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    10.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 -5 0.0177
0 9 5 0.0177
4 0 3 0.0785
-4 0 -3 0.0785
0 1 25 0.0229
0 -1 -25 0.0229

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
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
0.3368 -8.6379 -5.2919 0.1930 0.8041 -0.5623
-0.3368 8.6379 5.2919 -0.1930 -0.8041 0.5623
3.8948 -0.2544 2.6439 -0.1128 -0.4751 -0.8727
-3.8948 0.2544 -2.6439 0.1128 0.4751 0.8727
0.2597 1.3427 24.9065 -0.9831 -0.1829 0.0093
-0.2597 -1.3427 -24.9065 0.9831 0.1829 -0.0093

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            16016
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.972
_diffrn_reflns_theta_min         4.540
_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 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    8.00    --  -41.43 -57.00-150.00  101
  2  ω     27.00  97.00   1.00    8.00    --   41.43-125.00-180.00   70
  3  ω     27.00  97.00   1.00    8.00    --   41.43-125.00  30.00   70
  4  ω     34.00 135.00   1.00   45.00    --  106.01 -61.00   0.00  101
  5  ω    103.00 178.00   1.00   45.00    --  106.01  77.00  30.00   75
  6  ω    103.00 178.00   1.00   45.00    --  106.01  77.00   0.00   75
  7  ω     77.00 178.00   1.00   45.00    --  106.01  61.00 150.00  101
  8  ω     18.00 178.00   1.00   45.00    --  106.01   0.00 -30.00  160
  9  ω     33.00  95.00   1.00   45.00    --  106.01-125.00-180.00   62
 10  ω    -74.00  35.00   1.00    8.00    --  -41.43  77.00 -60.00  109
 11  ω   -114.00 -13.00   1.00    8.00    --  -41.43 -57.00 -30.00  101
 12  ω    -75.00 -13.00   1.00    8.00    --  -41.43 -57.00  90.00   62
 13  ω    103.00 178.00   1.00   45.00    --  106.01  77.00 -30.00   75
 14  ω     33.00  94.00   1.00   45.00    --  106.01-125.00   0.00   61
 15  ω     77.00 178.00   1.00   45.00    --  106.01  61.00  30.00  101
 16  ω     99.00 178.00   1.00   45.00    --  106.01  61.00 -60.00   79
 17  ω    118.00 178.00   1.00   45.00    --  106.01  61.00-150.00   60
 18  ω     77.00 178.00   1.00   45.00    --  106.01  61.00  90.00  101
 19  ω   -114.00 -88.00   1.00    8.00    --  -41.43 -57.00  30.00   26
 20  ω     -7.00  69.00   1.00    8.00    --   41.43 -77.00  90.00   76
;
_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      -0.0020035000
_diffrn_orient_matrix_UB_12      0.0018010000
_diffrn_orient_matrix_UB_13      -0.0395474000
_diffrn_orient_matrix_UB_21      -0.1278550000
_diffrn_orient_matrix_UB_22      -0.0976145000
_diffrn_orient_matrix_UB_23      -0.0007473000
_diffrn_orient_matrix_UB_31      -0.2200828000
_diffrn_orient_matrix_UB_32      0.0567553000
_diffrn_orient_matrix_UB_33      -0.0003907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2636
_reflns_number_total             3212
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+0.1440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C10 = C10-C11 = C10-C13 = C10-C7
 1.54 with sigma of 0.02
 C2-H2
 1 with sigma of 0.01
 C3-H3
 1 with sigma of 0.01
 C1-H1A = C1-H1B
 0.99 with sigma of 0.01
 C12-C11 = C12-C13 = C12-C7 = C11-C13 = C11-C7 = C13-C7
 2.54 with sigma of 0.04
 H3-C4
 2.3 with sigma of 0.01
 Pd1-H3
 2.28 with sigma of 0.04
 C2-H3
 2.12 with sigma of 0.01
 C2-H1A
 2.12 with sigma of 0.01
 C2-H1B
 2.08 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53048(5) 0.32854(2) 0.25783(2) 0.04759(15) Uani 1 1 d D . . . .
Cl1 Cl 0.76564(18) 0.29563(9) 0.21040(3) 0.0541(3) Uani 1 1 d . . . . .
C1 C 0.2992(8) 0.4298(4) 0.23656(15) 0.0612(12) Uani 1 1 d D . . . .
C2 C 0.3182(8) 0.4442(4) 0.27222(16) 0.0643(13) Uani 1 1 d D . . . .
C3 C 0.2727(8) 0.3624(4) 0.29304(14) 0.0581(11) Uani 1 1 d D . . . .
C4 C 0.3376(9) 0.3567(5) 0.33043(15) 0.0660(13) Uani 1 1 d D U . . .
C5 C 0.4991(11) 0.4127(6) 0.34542(18) 0.0839(17) Uani 1 1 d . U . . .
H5 H 0.572098 0.460701 0.332171 0.101 Uiso 1 1 calc R U . . .
C6 C 0.5576(13) 0.4009(8) 0.3792(2) 0.102(2) Uani 1 1 d . U . . .
H6 H 0.672687 0.440227 0.388830 0.123 Uiso 1 1 calc R U . . .
C7 C 0.4547(14) 0.3337(8) 0.39954(19) 0.109(2) Uani 1 1 d D U . . .
C8 C 0.2867(12) 0.2772(8) 0.3845(2) 0.100(2) Uani 1 1 d . U . . .
H8 H 0.212182 0.229994 0.397914 0.120 Uiso 1 1 calc R U . . .
C9 C 0.2272(11) 0.2897(6) 0.34996(17) 0.0823(16) Uani 1 1 d . U . . .
H9 H 0.110611 0.251842 0.339949 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5278(17) 0.3174(10) 0.4377(2) 0.142(3) Uani 1 1 d D U . . .
C11 C 0.474(3) 0.4092(13) 0.4585(3) 0.216(6) Uani 1 1 d D U . . .
H11A H 0.415036 0.389864 0.480692 0.324 Uiso 1 1 calc R U . . .
H11B H 0.363724 0.448597 0.445842 0.324 Uiso 1 1 calc R U . . .
H11C H 0.608717 0.447997 0.462281 0.324 Uiso 1 1 calc R U . . .
C12 C 0.7626(16) 0.2875(13) 0.4403(3) 0.173(5) Uani 1 1 d D U . . .
H12A H 0.852813 0.334056 0.427593 0.260 Uiso 1 1 calc R U . . .
H12B H 0.779211 0.221780 0.430602 0.260 Uiso 1 1 calc R U . . .
H12C H 0.811441 0.287003 0.464497 0.260 Uiso 1 1 calc R U . . .
C13 C 0.391(2) 0.2386(13) 0.4555(3) 0.184(5) Uani 1 1 d D U . . .
H13A H 0.447675 0.173622 0.449613 0.277 Uiso 1 1 calc R U . . .
H13B H 0.236202 0.244018 0.447862 0.277 Uiso 1 1 calc R U . . .
H13C H 0.402439 0.247901 0.480434 0.277 Uiso 1 1 calc R U . . .
H2 H 0.40(2) 0.505(6) 0.281(4) 0.221 Uiso 1 1 d D U . . .
H3 H 0.179(7) 0.3071(18) 0.2803(4) 0.221 Uiso 1 1 d D U . . .
H1A H 0.36(2) 0.477(5) 0.2195(4) 0.221 Uiso 1 1 d D U . . .
H1B H 0.206(19) 0.376(7) 0.2274(6) 0.221 Uiso 1 1 d D 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 2.4182(12) 7_655 ?
Pd1 Cl1 2.4039(12) . ?
Pd1 C1 2.120(5) . ?
Pd1 C2 2.120(5) . ?
Pd1 C3 2.154(5) . ?
C1 C2 1.405(9) . ?
C1 H1A 0.990(10) . ?
C1 H1B 0.990(10) . ?
C2 C3 1.412(8) . ?
C2 H2 1.003(10) . ?
C3 C4 1.501(8) . ?
C3 H3 1.061(8) . ?
C4 C5 1.360(9) . ?
C4 C9 1.374(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(13) . ?
C7 C8 1.393(13) . ?
C7 C10 1.557(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.531(13) . ?
C10 C12 1.480(12) . ?
C10 C13 1.533(14) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 Cl1 87.62(4) . 7_655 ?
C1 Pd1 Cl1 168.45(15) . 7_655 ?
C1 Pd1 Cl1 102.66(16) . . ?
C1 Pd1 C3 68.1(2) . . ?
C2 Pd1 Cl1 133.71(18) . 7_655 ?
C2 Pd1 Cl1 135.83(17) . . ?
C2 Pd1 C1 38.7(2) . . ?
C2 Pd1 C3 38.6(2) . . ?
C3 Pd1 Cl1 101.09(16) . 7_655 ?
C3 Pd1 Cl1 169.31(15) . . ?
Pd1 Cl1 Pd1 92.38(4) . 7_655 ?
Pd1 C1 H1A 116(8) . . ?
Pd1 C1 H1B 91(8) . . ?
C2 C1 Pd1 70.6(3) . . ?
C2 C1 H1A 123.6(16) . . ?
C2 C1 H1B 119.5(15) . . ?
H1A C1 H1B 116(3) . . ?
Pd1 C2 H2 115(8) . . ?
C1 C2 Pd1 70.7(3) . . ?
C1 C2 C3 116.4(5) . . ?
C1 C2 H2 118(8) . . ?
C3 C2 Pd1 72.0(3) . . ?
C3 C2 H2 124(9) . . ?
Pd1 C3 H3 86(2) . . ?
C2 C3 Pd1 69.4(3) . . ?
C2 C3 C4 123.2(5) . . ?
C2 C3 H3 113.8(9) . . ?
C4 C3 Pd1 115.6(3) . . ?
C4 C3 H3 122.8(9) . . ?
C5 C4 C3 123.7(6) . . ?
C5 C4 C9 119.3(6) . . ?
C9 C4 C3 116.9(5) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(8) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 117.6(7) . . ?
C6 C7 C10 121.8(9) . . ?
C8 C7 C10 120.6(9) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.9(7) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C7 109.2(9) . . ?
C11 C10 C13 102.1(11) . . ?
C12 C10 C7 110.7(8) . . ?
C12 C10 C11 114.0(12) . . ?
C12 C10 C13 107.7(11) . . ?
C13 C10 C7 112.9(9) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C1 C2 C3 -57.4(4) . . . . ?
Pd1 C2 C3 C4 107.7(5) . . . . ?
Pd1 C3 C4 C5 60.4(7) . . . . ?
Pd1 C3 C4 C9 -118.6(5) . . . . ?
C1 C2 C3 Pd1 56.6(4) . . . . ?
C1 C2 C3 C4 164.4(5) . . . . ?
C2 C3 C4 C5 -20.8(9) . . . . ?
C2 C3 C4 C9 160.2(6) . . . . ?
C3 C4 C5 C6 -176.8(7) . . . . ?
C3 C4 C9 C8 176.9(7) . . . . ?
C4 C5 C6 C7 -1.1(13) . . . . ?
C5 C4 C9 C8 -2.2(11) . . . . ?
C5 C6 C7 C8 0.0(14) . . . . ?
C5 C6 C7 C10 177.6(9) . . . . ?
C6 C7 C8 C9 -0.1(14) . . . . ?
C6 C7 C10 C11 67.5(14) . . . . ?
C6 C7 C10 C12 -58.8(15) . . . . ?
C6 C7 C10 C13 -179.7(10) . . . . ?
C7 C8 C9 C4 1.2(13) . . . . ?
C8 C7 C10 C11 -115.0(13) . . . . ?
C8 C7 C10 C12 118.7(12) . . . . ?
C8 C7 C10 C13 -2.2(14) . . . . ?
C9 C4 C5 C6 2.2(11) . . . . ?
C10 C7 C8 C9 -177.7(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 206 electrons were 
found in a volume of 886Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Formula Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.513 0.000 0.500 442.6 102.7 '2 hexane'
2 -0.424 0.500 0.000 442.6 102.7 '2 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-12-14
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_fb180_dcmhex
_database_code_depnum_ccdc_archive 'CCDC 2367690'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Cl2 Pd2'
_chemical_formula_sum            'C24 H30 Cl2 Pd2'
_chemical_formula_weight         602.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H30 Pd2 Cl2'
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'
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      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                   5.8033(2)
_cell_length_b                   13.9114(4)
_cell_length_c                   22.1869(6)
_cell_angle_alpha                99.334(2)
_cell_angle_beta                 96.009(2)
_cell_angle_gamma                90.598(2)
_cell_volume                     1757.08(9)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.0950
_cell_measurement_theta_min      3.1910
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    14.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 14 0.0183
0 0 -14 0.0183
-3 2 8 0.0893
4 -3 -2 0.0974
0 -6 12 0.0197
0 6 -12 0.0197

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
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
0.0646 -0.1663 14.1409 0.0405 0.1650 -0.9855
-0.0646 0.1663 -14.1409 -0.0405 -0.1650 0.9855
-2.9727 2.4447 8.4175 -0.1717 -0.7201 -0.6723
3.5589 -2.9940 -1.5540 0.2274 0.9509 0.2098
-0.4517 -5.8052 12.3685 -0.5731 0.3495 -0.7412
0.4517 5.8052 -12.3685 0.5731 -0.3495 0.7412

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31485
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.945
_diffrn_reflns_theta_min         3.221
_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 0.998
_diffrn_measured_fraction_theta_max 0.979
_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    3.50    --  -41.68 125.00-120.00   81
  2  ω    -70.00  31.00   1.00    3.50    --  -41.68  57.00-180.00  101
  3  ω   -115.00 -14.00   1.00    3.50    --  -41.68 -57.00  30.00  101
  4  ω    -33.00  66.00   1.00    3.50    --   41.68 -38.00-120.00   99
  5  ω     80.00 178.00   1.00   13.00    --  106.01  45.00 120.00   98
  6  ω     78.00 178.00   1.00   13.00    --  106.01  30.00  30.00  100
  7  ω     80.00 178.00   1.00   13.00    --  106.01  45.00  90.00   98
  8  ω     23.00  98.00   1.00   13.00    --  106.01 -94.00 -30.00   75
  9  ω     23.00 107.00   1.00   13.00    --  106.01 -94.00  60.00   84
 10  ω     97.00 178.00   1.00   13.00    --  106.01 125.00  30.00   81
 11  ω     30.00 134.00   1.00   13.00    --  106.01 -30.00  90.00  104
 12  ω     30.00 139.00   1.00   13.00    --  106.01 -77.00 120.00  109
 13  ω     33.00 112.00   1.00   13.00    --  106.01-125.00 -60.00   79
 14  ω     34.00 135.00   1.00   13.00    --  106.01 -61.00 -30.00  101
 15  ω     33.00 112.00   1.00   13.00    --  106.01-125.00-150.00   79
 16  ω   -115.00 -14.00   1.00    3.50    --  -41.68 -57.00 -60.00  101
 17  ω    -66.00  33.00   1.00    3.50    --  -41.68  38.00  90.00   99
 18  ω   -115.00 -14.00   1.00    3.50    --  -41.68 -57.00-150.00  101
 19  ω   -115.00 -14.00   1.00    3.50    --  -41.68 -57.00 120.00  101
 20  ω     14.00 115.00   1.00    3.50    --   41.68  57.00 -60.00  101
 21  ω     80.00 178.00   1.00   13.00    --  106.01  45.00 -30.00   98
 22  ω     77.00 178.00   1.00   13.00    --  106.01  61.00-180.00  101
 23  ω     53.00 178.00   1.00   13.00    --  106.01  15.00 -90.00  125
 24  ω    107.00 178.00   1.00   13.00    --  106.01  61.00-120.00   71
 25  ω     77.00 178.00   1.00   13.00    --  106.01  61.00  30.00  101
 26  ω    128.00 178.00   1.00   13.00    --  106.01  61.00 -90.00   50
 27  ω     77.00 178.00   1.00   13.00    --  106.01  61.00-150.00  101
 28  ω     77.00 178.00   1.00   13.00    --  106.01  61.00  60.00  101
 29  ω     77.00 178.00   1.00   13.00    --  106.01  61.00 -30.00  101
 30  ω     78.00 157.00   1.00   13.00    --  106.01  30.00-180.00   79
;
_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      0.1448534000
_diffrn_orient_matrix_UB_12      0.0945108000
_diffrn_orient_matrix_UB_13      0.0033141000
_diffrn_orient_matrix_UB_21      0.2241227000
_diffrn_orient_matrix_UB_22      -0.0563867000
_diffrn_orient_matrix_UB_23      0.0099789000
_diffrn_orient_matrix_UB_31      0.0096991000
_diffrn_orient_matrix_UB_32      -0.0222040000
_diffrn_orient_matrix_UB_33      -0.0699944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5192
_reflns_number_total             6987
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.046
_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)+(0.0803P)²+1.4580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1486
_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
 C27B-C28
 1.49 with sigma of 0.01
 C25B-C26B
 1.42 with sigma of 0.01
 C27B-C26B
 1.42 with sigma of 0.01
 C27A-C28
 1.49 with sigma of 0.01
 C25A-C26A
 1.42 with sigma of 0.01
 C27A-C26A
 1.42 with sigma of 0.02
 C15-C14
 1.42 with sigma of 0.01
 C25B-C27B = C26B-C28
 2.5 with sigma of 0.02
 C25A-C27A = C26A-C28
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C25B \\sim C26B \\sim C27B \\sim C27A \\sim C25A \\sim C26A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=1-FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C2(H2), C3(H3), C26B(H26B), C27B(H27B), C27A(H27A),
 C26A(H26A)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C1(H1A,H1B), C25B(H25A,H25B), C25A(H25C,H25D)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C6(H6), C8(H8), C32(H32), C30(H30)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C), 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 0.52127(8) 0.59676(3) 0.10824(2) 0.03977(14) Uani 1 1 d . . . . .
Pd2 Pd 0.96801(8) 0.54548(3) 0.21243(2) 0.03955(14) Uani 1 1 d . . . . .
Cl1 Cl 0.6713(3) 0.45148(11) 0.14183(8) 0.0472(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8167(3) 0.69018(11) 0.17909(9) 0.0511(4) Uani 1 1 d . . . . .
C13 C 0.2166(12) 0.5449(5) 0.0520(4) 0.0508(17) Uani 1 1 d . . . . .
H13A H 0.225760 0.481805 0.024506 0.061 Uiso 1 1 calc R U . . .
H13B H 0.070064 0.552381 0.071310 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3037(14) 0.6282(6) 0.0318(3) 0.0582(19) Uani 1 1 d D . . . .
H14 H 0.359826 0.624170 -0.009596 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3329(13) 0.7139(5) 0.0754(3) 0.0527(17) Uani 1 1 d D . . . .
H15 H 0.189810 0.726452 0.096688 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4540(12) 0.8070(5) 0.0724(3) 0.0472(15) Uani 1 1 d . . . . .
C17 C 0.3899(13) 0.8879(6) 0.1125(4) 0.0547(18) Uani 1 1 d . . . . .
C18 C 0.4947(14) 0.9784(6) 0.1128(4) 0.0560(18) Uani 1 1 d . . . . .
H18 H 0.448444 1.033168 0.139831 0.067 Uiso 1 1 calc R U . . .
C19 C 0.6636(13) 0.9916(6) 0.0751(4) 0.0529(17) Uani 1 1 d . . . . .
C20 C 0.7299(13) 0.9104(6) 0.0376(4) 0.0562(18) Uani 1 1 d . . . . .
H20 H 0.848706 0.917389 0.012126 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6306(13) 0.8185(6) 0.0353(4) 0.0514(16) Uani 1 1 d . . . . .
C22 C 0.2121(16) 0.8825(6) 0.1579(4) 0.065(2) Uani 1 1 d . . . . .
H22A H 0.060348 0.862767 0.135272 0.097 Uiso 1 1 calc R U . . .
H22B H 0.201840 0.946598 0.183231 0.097 Uiso 1 1 calc R U . . .
H22C H 0.259769 0.834636 0.184329 0.097 Uiso 1 1 calc R U . . .
C23 C 0.7774(15) 1.0901(6) 0.0757(5) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.719521 1.138004 0.107590 0.097 Uiso 1 1 calc R U . . .
H23B H 0.740574 1.110323 0.035536 0.097 Uiso 1 1 calc R U . . .
H23C H 0.945705 1.085697 0.084232 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7273(15) 0.7342(7) -0.0053(4) 0.067(2) Uani 1 1 d . . . . .
H24A H 0.614761 0.712122 -0.041100 0.100 Uiso 1 1 calc R U . . .
H24B H 0.757799 0.680563 0.017886 0.100 Uiso 1 1 calc R U . . .
H24C H 0.872001 0.755200 -0.018982 0.100 Uiso 1 1 calc R U . . .
C1 C 1.2702(11) 0.6034(5) 0.2677(4) 0.0512(17) Uani 1 1 d . . . . .
H1A H 1.416907 0.596346 0.248521 0.061 Uiso 1 1 calc R U . . .
H1B H 1.257109 0.667485 0.293837 0.061 Uiso 1 1 calc R U . . .
C2 C 1.1907(12) 0.5218(6) 0.2901(4) 0.0501(16) Uani 1 1 d . . . . .
H2 H 1.135214 0.527865 0.331724 0.060 Uiso 1 1 calc R U . . .
C3 C 1.1631(12) 0.4334(5) 0.2481(4) 0.0474(15) Uani 1 1 d . . . . .
H3 H 1.305715 0.420728 0.226661 0.057 Uiso 1 1 calc R U . . .
C4 C 1.0556(12) 0.3404(5) 0.2570(3) 0.0481(16) Uani 1 1 d . . . . .
C5 C 1.1378(13) 0.2549(5) 0.2255(4) 0.0514(16) Uani 1 1 d . . . . .
C6 C 1.0478(15) 0.1646(6) 0.2318(4) 0.0594(19) Uani 1 1 d . . . . .
H6 H 1.108016 0.107403 0.210264 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8742(14) 0.1555(6) 0.2684(4) 0.0557(18) Uani 1 1 d . . . . .
C8 C 0.7891(14) 0.2404(6) 0.2981(4) 0.0557(18) Uani 1 1 d . . . . .
H8 H 0.666598 0.235781 0.322849 0.067 Uiso 1 1 calc R U . . .
C9 C 0.8748(12) 0.3330(5) 0.2935(4) 0.0502(16) Uani 1 1 d . . . . .
C10 C 1.3146(17) 0.2562(7) 0.1795(5) 0.073(3) Uani 1 1 d . . . . .
H10A H 1.252090 0.290842 0.146555 0.110 Uiso 1 1 calc R U . . .
H10B H 1.347760 0.189097 0.161916 0.110 Uiso 1 1 calc R U . . .
H10C H 1.457883 0.289326 0.200340 0.110 Uiso 1 1 calc R U . . .
C11 C 0.7733(18) 0.0564(7) 0.2742(5) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.606281 0.061275 0.276937 0.106 Uiso 1 1 calc R U . . .
H11B H 0.848236 0.035184 0.311306 0.106 Uiso 1 1 calc R U . . .
H11C H 0.800508 0.008931 0.238077 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7543(14) 0.4207(6) 0.3245(4) 0.061(2) Uani 1 1 d . . . . .
H12A H 0.843978 0.447272 0.363728 0.091 Uiso 1 1 calc R U . . .
H12B H 0.598652 0.400969 0.332013 0.091 Uiso 1 1 calc R U . . .
H12C H 0.742556 0.470617 0.297929 0.091 Uiso 1 1 calc R U . . .
Pd3 Pd 0.13591(12) 0.39098(5) 0.48023(3) 0.0643(2) Uani 1 1 d . . . . .
Cl3 Cl -0.1748(5) 0.44507(17) 0.54036(12) 0.0803(7) Uani 1 1 d . . . . .
C28 C 0.0397(12) 0.1961(5) 0.5324(3) 0.0468(13) Uani 1 1 d D U . . .
C33 C -0.141(2) 0.1292(8) 0.5123(4) 0.082(3) Uani 1 1 d . . . . .
C32 C -0.256(3) 0.0922(12) 0.5554(5) 0.138(7) Uani 1 1 d . . . . .
H32 H -0.383472 0.048134 0.541227 0.166 Uiso 1 1 calc R U . . .
C31 C -0.196(2) 0.1155(9) 0.6177(5) 0.091(4) Uani 1 1 d . . . . .
C30 C -0.0146(12) 0.1797(5) 0.6368(4) 0.0494(16) Uani 1 1 d . . . . .
H30 H 0.031660 0.196802 0.679567 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1040(13) 0.2205(5) 0.5965(4) 0.0497(16) Uani 1 1 d . . . . .
C36 C -0.220(3) 0.0968(12) 0.4447(5) 0.158(9) Uani 1 1 d . . . . .
H36A H -0.332672 0.042243 0.439890 0.238 Uiso 1 1 calc R U . . .
H36B H -0.086429 0.075988 0.422888 0.238 Uiso 1 1 calc R U . . .
H36C H -0.293201 0.151145 0.427631 0.238 Uiso 1 1 calc R U . . .
C35 C -0.327(3) 0.0709(14) 0.6621(6) 0.152(8) Uani 1 1 d . . . . .
H35A H -0.225090 0.068158 0.699821 0.229 Uiso 1 1 calc R U . . .
H35B H -0.381740 0.004799 0.643319 0.229 Uiso 1 1 calc R U . . .
H35C H -0.460829 0.110768 0.672067 0.229 Uiso 1 1 calc R U . . .
C34 C 0.293(2) 0.2950(9) 0.6239(5) 0.095(4) Uani 1 1 d . . . . .
H34A H 0.444187 0.267889 0.616165 0.143 Uiso 1 1 calc R U . . .
H34B H 0.285553 0.311799 0.668240 0.143 Uiso 1 1 calc R U . . .
H34C H 0.271388 0.353676 0.604936 0.143 Uiso 1 1 calc R U . . .
C25B C 0.324(5) 0.3153(19) 0.4134(11) 0.064(2) Uani 0.343(12) 1 d D U P A 2
H25A H 0.280394 0.325260 0.370567 0.076 Uiso 0.343(12) 1 calc R U P A 2
H25B H 0.493609 0.312928 0.424248 0.076 Uiso 0.343(12) 1 calc R U P A 2
C26B C 0.184(4) 0.2471(16) 0.4361(7) 0.0607(19) Uani 0.343(12) 1 d D U P A 2
H26B H 0.053878 0.210042 0.408606 0.073 Uiso 0.343(12) 1 calc R U P A 2
C27B C 0.206(3) 0.2450(18) 0.5003(8) 0.0553(19) Uani 0.343(12) 1 d D U P A 2
H27B H 0.370704 0.238514 0.517384 0.066 Uiso 0.343(12) 1 calc R U P A 2
C27A C 0.131(2) 0.2354(9) 0.4817(5) 0.0542(17) Uani 0.657(12) 1 d D U P A 1
H27A H 0.066568 0.198088 0.440984 0.065 Uiso 0.657(12) 1 calc R U P A 1
C25A C 0.401(3) 0.3234(11) 0.4321(6) 0.065(2) Uani 0.657(12) 1 d D U P A 1
H25C H 0.354717 0.290648 0.389433 0.078 Uiso 0.657(12) 1 calc R U P A 1
H25D H 0.551131 0.359835 0.437114 0.078 Uiso 0.657(12) 1 calc R U P A 1
C26A C 0.360(2) 0.2694(9) 0.4798(5) 0.0616(18) Uani 0.657(12) 1 d D U P A 1
H26A H 0.481634 0.266754 0.514899 0.074 Uiso 0.657(12) 1 calc R U P A 1


_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 2.4057(16) . ?
Pd1 Cl2 2.4136(16) . ?
Pd1 C13 2.103(6) . ?
Pd1 C14 2.113(7) . ?
Pd1 C15 2.153(7) . ?
Pd2 Cl1 2.4191(15) . ?
Pd2 Cl2 2.3988(16) . ?
Pd2 C1 2.105(7) . ?
Pd2 C2 2.116(7) . ?
Pd2 C3 2.142(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.416(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.405(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.481(10) . ?
C16 C17 1.397(11) . ?
C16 C21 1.404(11) . ?
C17 C18 1.392(11) . ?
C17 C22 1.524(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(11) . ?
C19 C20 1.374(12) . ?
C19 C23 1.512(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(11) . ?
C21 C24 1.510(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.403(11) . ?
C2 H2 1.0000 . ?
C2 C3 1.413(11) . ?
C3 H3 1.0000 . ?
C3 C4 1.482(10) . ?
C4 C5 1.394(11) . ?
C4 C9 1.402(11) . ?
C5 C6 1.389(11) . ?
C5 C10 1.523(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(12) . ?
C7 C8 1.378(12) . ?
C7 C11 1.522(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(11) . ?
C9 C12 1.517(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Pd3 Cl3 2.409(3) . ?
Pd3 Cl3 2.410(2) 2_566 ?
Pd3 C25B 2.09(3) . ?
Pd3 C26B 2.12(2) . ?
Pd3 C27B 2.18(2) . ?
Pd3 C27A 2.169(12) . ?
Pd3 C25A 2.108(15) . ?
Pd3 C26A 2.144(13) . ?
C28 C33 1.385(11) . ?
C28 C29 1.416(10) . ?
C28 C27B 1.481(9) . ?
C28 C27A 1.472(8) . ?
C33 C32 1.382(14) . ?
C33 C36 1.515(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(14) . ?
C31 C30 1.360(12) . ?
C31 C35 1.512(14) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(11) . ?
C29 C34 1.508(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C26B 1.429(10) . ?
C26B H26B 1.0000 . ?
C26B C27B 1.421(10) . ?
C27B H27B 1.0000 . ?
C27A H27A 1.0000 . ?
C27A C26A 1.411(13) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.432(9) . ?
C26A H26A 1.0000 . ?

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 88.59(5) . . ?
C13 Pd1 Cl1 102.7(2) . . ?
C13 Pd1 Cl2 166.3(2) . . ?
C13 Pd1 C14 39.2(3) . . ?
C13 Pd1 C15 68.6(3) . . ?
C14 Pd1 Cl1 135.6(2) . . ?
C14 Pd1 Cl2 133.2(2) . . ?
C14 Pd1 C15 38.4(2) . . ?
C15 Pd1 Cl1 170.6(2) . . ?
C15 Pd1 Cl2 99.59(19) . . ?
Cl2 Pd2 Cl1 88.62(5) . . ?
C1 Pd2 Cl1 168.1(2) . . ?
C1 Pd2 Cl2 100.4(2) . . ?
C1 Pd2 C2 38.8(3) . . ?
C1 Pd2 C3 68.7(3) . . ?
C2 Pd2 Cl1 135.9(2) . . ?
C2 Pd2 Cl2 132.8(2) . . ?
C2 Pd2 C3 38.8(3) . . ?
C3 Pd2 Cl1 101.8(2) . . ?
C3 Pd2 Cl2 168.82(19) . . ?
Pd1 Cl1 Pd2 91.25(5) . . ?
Pd2 Cl2 Pd1 91.55(5) . . ?
Pd1 C13 H13A 116.5 . . ?
Pd1 C13 H13B 116.5 . . ?
H13A C13 H13B 113.5 . . ?
C14 C13 Pd1 70.8(4) . . ?
C14 C13 H13A 116.5 . . ?
C14 C13 H13B 116.5 . . ?
Pd1 C14 H14 121.6 . . ?
C13 C14 Pd1 70.0(4) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 Pd1 72.3(4) . . ?
C15 C14 C13 116.5(7) . . ?
C15 C14 H14 121.6 . . ?
Pd1 C15 H15 110.4 . . ?
C14 C15 Pd1 69.2(4) . . ?
C14 C15 H15 110.4 . . ?
C14 C15 C16 129.6(8) . . ?
C16 C15 Pd1 120.3(5) . . ?
C16 C15 H15 110.4 . . ?
C17 C16 C15 115.5(7) . . ?
C17 C16 C21 118.8(7) . . ?
C21 C16 C15 125.6(7) . . ?
C16 C17 C22 123.3(7) . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 C22 117.3(8) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.4(8) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C23 122.2(8) . . ?
C20 C19 C18 117.1(7) . . ?
C20 C19 C23 120.6(8) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(7) . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C24 122.9(7) . . ?
C20 C21 C16 119.3(7) . . ?
C20 C21 C24 117.7(7) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Pd2 C1 H1A 116.5 . . ?
Pd2 C1 H1B 116.5 . . ?
H1A C1 H1B 113.5 . . ?
C2 C1 Pd2 71.0(4) . . ?
C2 C1 H1A 116.5 . . ?
C2 C1 H1B 116.5 . . ?
Pd2 C2 H2 121.4 . . ?
C1 C2 Pd2 70.1(4) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 116.6(7) . . ?
C3 C2 Pd2 71.6(4) . . ?
C3 C2 H2 121.4 . . ?
Pd2 C3 H3 110.3 . . ?
C2 C3 Pd2 69.6(4) . . ?
C2 C3 H3 110.3 . . ?
C2 C3 C4 127.7(7) . . ?
C4 C3 Pd2 122.8(5) . . ?
C4 C3 H3 110.3 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C9 118.4(6) . . ?
C9 C4 C3 124.6(7) . . ?
C4 C5 C10 122.1(7) . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 C10 117.2(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(8) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 117.1(7) . . ?
C6 C7 C11 121.7(8) . . ?
C8 C7 C11 121.1(8) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 123.0(7) . . ?
C9 C8 H8 118.5 . . ?
C4 C9 C12 123.2(7) . . ?
C8 C9 C4 118.9(7) . . ?
C8 C9 C12 117.8(7) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl3 Pd3 Cl3 88.18(8) . 2_566 ?
C25B Pd3 Cl3 100.8(5) . 2_566 ?
C25B Pd3 Cl3 162.3(7) . . ?
C25B Pd3 C26B 39.7(4) . . ?
C25B Pd3 C27B 70.1(7) . . ?
C26B Pd3 Cl3 138.3(4) . 2_566 ?
C26B Pd3 Cl3 126.4(5) . . ?
C26B Pd3 C27B 38.6(4) . . ?
C27B Pd3 Cl3 163.9(5) . 2_566 ?
C27B Pd3 Cl3 104.3(4) . . ?
C27A Pd3 Cl3 102.2(3) . . ?
C27A Pd3 Cl3 168.5(3) . 2_566 ?
C25A Pd3 Cl3 100.4(3) . 2_566 ?
C25A Pd3 Cl3 171.4(3) . . ?
C25A Pd3 C27A 69.3(4) . . ?
C25A Pd3 C26A 39.3(3) . . ?
C26A Pd3 Cl3 134.9(3) . 2_566 ?
C26A Pd3 Cl3 132.5(3) . . ?
C26A Pd3 C27A 38.2(4) . . ?
Pd3 Cl3 Pd3 91.82(8) . 2_566 ?
C33 C28 C29 118.1(6) . . ?
C33 C28 C27B 133.3(10) . . ?
C33 C28 C27A 112.6(8) . . ?
C29 C28 C27B 108.4(9) . . ?
C29 C28 C27A 129.3(8) . . ?
C28 C33 C36 122.2(9) . . ?
C32 C33 C28 118.7(8) . . ?
C32 C33 C36 119.1(9) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 C33 123.8(9) . . ?
C31 C32 H32 118.1 . . ?
C32 C31 C35 120.8(9) . . ?
C30 C31 C32 116.8(9) . . ?
C30 C31 C35 122.4(9) . . ?
C31 C30 H30 118.8 . . ?
C31 C30 C29 122.4(8) . . ?
C29 C30 H30 118.8 . . ?
C28 C29 C34 122.8(7) . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 C34 117.0(7) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Pd3 C25B H25A 116.5 . . ?
Pd3 C25B H25B 116.5 . . ?
H25A C25B H25B 113.5 . . ?
C26B C25B Pd3 71.2(14) . . ?
C26B C25B H25A 116.5 . . ?
C26B C25B H25B 116.5 . . ?
Pd3 C26B H26B 120.2 . . ?
C25B C26B Pd3 69.0(15) . . ?
C25B C26B H26B 120.2 . . ?
C27B C26B Pd3 73.2(13) . . ?
C27B C26B C25B 118.7(14) . . ?
C27B C26B H26B 120.2 . . ?
Pd3 C27B H27B 112.4 . . ?
C28 C27B Pd3 119.4(15) . . ?
C28 C27B H27B 112.4 . . ?
C26B C27B Pd3 68.2(13) . . ?
C26B C27B C28 124.9(14) . . ?
C26B C27B H27B 112.4 . . ?
Pd3 C27A H27A 111.1 . . ?
C28 C27A Pd3 120.6(8) . . ?
C28 C27A H27A 111.1 . . ?
C26A C27A Pd3 69.9(7) . . ?
C26A C27A C28 127.0(10) . . ?
C26A C27A H27A 111.1 . . ?
Pd3 C25A H25C 116.4 . . ?
Pd3 C25A H25D 116.4 . . ?
H25C C25A H25D 113.4 . . ?
C26A C25A Pd3 71.7(8) . . ?
C26A C25A H25C 116.4 . . ?
C26A C25A H25D 116.4 . . ?
Pd3 C26A H26A 120.7 . . ?
C27A C26A Pd3 71.9(7) . . ?
C27A C26A C25A 117.7(10) . . ?
C27A C26A H26A 120.7 . . ?
C25A C26A Pd3 69.0(8) . . ?
C25A C26A H26A 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C13 C14 C15 -57.2(6) . . . . ?
Pd1 C14 C15 C16 112.7(8) . . . . ?
Pd1 C15 C16 C17 -113.4(7) . . . . ?
Pd1 C15 C16 C21 63.6(9) . . . . ?
Pd2 C1 C2 C3 56.2(5) . . . . ?
Pd2 C2 C3 C4 -116.3(7) . . . . ?
Pd2 C3 C4 C5 120.8(7) . . . . ?
Pd2 C3 C4 C9 -57.4(10) . . . . ?
C13 C14 C15 Pd1 56.0(6) . . . . ?
C13 C14 C15 C16 168.7(7) . . . . ?
C14 C15 C16 C17 159.4(7) . . . . ?
C14 C15 C16 C21 -23.6(12) . . . . ?
C15 C16 C17 C18 -179.9(7) . . . . ?
C15 C16 C17 C22 1.4(11) . . . . ?
C15 C16 C21 C20 -179.6(7) . . . . ?
C15 C16 C21 C24 -2.5(11) . . . . ?
C16 C17 C18 C19 -0.8(12) . . . . ?
C17 C16 C21 C20 -2.6(10) . . . . ?
C17 C16 C21 C24 174.4(7) . . . . ?
C17 C18 C19 C20 -1.5(12) . . . . ?
C17 C18 C19 C23 -179.8(8) . . . . ?
C18 C19 C20 C21 1.7(12) . . . . ?
C19 C20 C21 C16 0.3(11) . . . . ?
C19 C20 C21 C24 -176.9(7) . . . . ?
C21 C16 C17 C18 2.8(11) . . . . ?
C21 C16 C17 C22 -175.8(7) . . . . ?
C22 C17 C18 C19 177.9(8) . . . . ?
C23 C19 C20 C21 -179.9(7) . . . . ?
C1 C2 C3 Pd2 -55.5(5) . . . . ?
C1 C2 C3 C4 -171.7(6) . . . . ?
C2 C3 C4 C5 -150.6(7) . . . . ?
C2 C3 C4 C9 31.1(11) . . . . ?
C3 C4 C5 C6 179.4(7) . . . . ?
C3 C4 C5 C10 -5.2(11) . . . . ?
C3 C4 C9 C8 -179.9(7) . . . . ?
C3 C4 C9 C12 4.8(11) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C4 C9 C8 1.9(11) . . . . ?
C5 C4 C9 C12 -173.4(7) . . . . ?
C5 C6 C7 C8 1.1(13) . . . . ?
C5 C6 C7 C11 178.8(8) . . . . ?
C6 C7 C8 C9 -1.5(12) . . . . ?
C7 C8 C9 C4 0.0(12) . . . . ?
C7 C8 C9 C12 175.5(8) . . . . ?
C9 C4 C5 C6 -2.3(12) . . . . ?
C9 C4 C5 C10 173.2(8) . . . . ?
C10 C5 C6 C7 -174.9(8) . . . . ?
C11 C7 C8 C9 -179.2(8) . . . . ?
Pd3 C25B C26B C27B -56(2) . . . . ?
Pd3 C26B C27B C28 111(2) . . . . ?
Pd3 C27A C26A C25A -53.3(12) . . . . ?
Pd3 C25A C26A C27A 54.7(12) . . . . ?
C28 C33 C32 C31 -2(3) . . . . ?
C28 C27A C26A Pd3 -113.8(13) . . . . ?
C28 C27A C26A C25A -167.0(13) . . . . ?
C33 C28 C29 C30 -1.2(12) . . . . ?
C33 C28 C29 C34 -177.9(10) . . . . ?
C33 C28 C27B Pd3 96.6(17) . . . . ?
C33 C28 C27B C26B 14(4) . . . . ?
C33 C28 C27A Pd3 122.1(9) . . . . ?
C33 C28 C27A C26A -151.0(13) . . . . ?
C33 C32 C31 C30 1(3) . . . . ?
C33 C32 C31 C35 -179.1(17) . . . . ?
C32 C31 C30 C29 0.5(19) . . . . ?
C31 C30 C29 C28 -0.2(13) . . . . ?
C31 C30 C29 C34 176.6(11) . . . . ?
C29 C28 C33 C32 2.4(18) . . . . ?
C29 C28 C33 C36 -178.8(13) . . . . ?
C29 C28 C27B Pd3 -89.8(11) . . . . ?
C29 C28 C27B C26B -172(2) . . . . ?
C29 C28 C27A Pd3 -54.9(12) . . . . ?
C29 C28 C27A C26A 32.1(18) . . . . ?
C36 C33 C32 C31 178.9(18) . . . . ?
C35 C31 C30 C29 -179.7(13) . . . . ?
C25B C26B C27B Pd3 54(2) . . . . ?
C25B C26B C27B C28 165(2) . . . . ?
C27B C28 C33 C32 175.6(19) . . . . ?
C27B C28 C33 C36 -6(2) . . . . ?
C27B C28 C29 C30 -176.0(13) . . . . ?
C27B C28 C29 C34 7.4(15) . . . . ?
C27A C28 C33 C32 -174.9(14) . . . . ?
C27A C28 C33 C36 3.8(18) . . . . ?
C27A C28 C29 C30 175.6(9) . . . . ?
C27A C28 C29 C34 -1.0(14) . . . . ?

_olex2_date_sample_data_collection 2022-02-22
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_fb183_dcmhex2
_database_code_depnum_ccdc_archive 'CCDC 2367691'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Cl2 Pd2'
_chemical_formula_sum            'C26 H22 Cl2 Pd2'
_chemical_formula_weight         618.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cl 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'
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                   11.7576(2)
_cell_length_b                   5.86520(10)
_cell_length_c                   17.7802(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.767(2)
_cell_angle_gamma                90
_cell_volume                     1185.64(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    293.15(1)
_cell_measurement_theta_max      73.1740
_cell_measurement_theta_min      4.0480
_shelx_estimated_absorpt_T_max   0.393
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    14.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -10 0.0470
2 0 10 0.0470
-4 3 2 0.1019
4 -3 -2 0.1019
6 0 -9 0.0380
-6 0 9 0.0380

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
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
-1.8064 0.2428 -10.1223 0.1127 0.4672 -0.8769
1.8064 -0.2428 10.1223 -0.1127 -0.4672 0.8769
-4.4526 3.0826 2.4486 -0.1878 -0.7872 -0.5875
4.4526 -3.0826 -2.4486 0.1878 0.7872 0.5875
6.1158 0.4873 -8.8793 -0.6454 0.7544 -0.1202
-6.1158 -0.4873 8.8793 0.6454 -0.7544 0.1202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.674
_diffrn_reflns_theta_min         4.078
_diffrn_ambient_temperature      293.15(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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 -30.00   81
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 150.00   99
  3  ω    -21.00  74.00   1.00    1.00    --   41.68 -77.00 -60.00   95
  4  ω     97.00 178.00   1.00   12.50    --  106.01 125.00   0.00   81
  5  ω     33.00 132.00   1.00   12.50    --  106.01 -45.00-120.00   99
  6  ω    103.00 178.00   1.00   12.50    --  106.01  77.00 -90.00   75
  7  ω     34.00 135.00   1.00   12.50    --  106.01 -61.00 150.00  101
  8  ω     18.00 178.00   1.00   12.50    --  106.01   0.00-120.00  160
  9  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00   0.00  101
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -90.00  101
 11  ω     33.00 112.00   1.00   12.50    --  106.01-125.00 120.00   79
 12  ω     77.00 178.00   1.00   12.50    --  106.01  61.00 -60.00  101
 13  ω     77.00 178.00   1.00   12.50    --  106.01  61.00  90.00  101
 14  ω     53.00 178.00   1.00   12.50    --  106.01  15.00  60.00  125
 15  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  90.00  101
 16  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 120.00   81
 17  ω     33.00 112.00   1.00   12.50    --  106.01-125.00  60.00   79
 18  ω     77.00 178.00   1.00   12.50    --  106.01  61.00-180.00  101
 19  ω     80.00 178.00   1.00   12.50    --  106.01  45.00 150.00   98
 20  ω     77.00 178.00   1.00   12.50    --  106.01  61.00-120.00  101
 21  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-180.00  101
 22  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00-120.00   99
 23  ω     33.00 112.00   1.00   12.50    --  106.01-125.00-180.00   79
 24  ω     77.00 166.00   1.00   12.50    --  106.01  61.00 -90.00   89
;
_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      -0.0898509000
_diffrn_orient_matrix_UB_12      -0.1909594000
_diffrn_orient_matrix_UB_13      0.0003170000
_diffrn_orient_matrix_UB_21      0.0496353000
_diffrn_orient_matrix_UB_22      -0.1373466000
_diffrn_orient_matrix_UB_23      -0.0583062000
_diffrn_orient_matrix_UB_31      0.0884546000
_diffrn_orient_matrix_UB_32      -0.1168568000
_diffrn_orient_matrix_UB_33      0.0680461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2006
_reflns_number_total             2384
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0913
_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:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13)
;
_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 0.60592(3) 0.81153(6) 0.54754(2) 0.07972(14) Uani 1 1 d . . . . .
Cl1 Cl 0.59380(10) 1.1051(2) 0.45169(7) 0.0956(3) Uani 1 1 d . . . . .
C1 C 0.7713(5) 0.6637(12) 0.5522(4) 0.1088(16) Uani 1 1 d . . . . .
H1A H 0.771305 0.527899 0.521049 0.131 Uiso 1 1 calc R U . . .
H1B H 0.835297 0.767850 0.551944 0.131 Uiso 1 1 calc R U . . .
C2 C 0.7422(5) 0.6344(12) 0.6232(4) 0.1078(16) Uani 1 1 d . . . . .
H2 H 0.789208 0.711108 0.669814 0.129 Uiso 1 1 calc R U . . .
C3 C 0.6404(5) 0.5261(10) 0.6262(3) 0.0993(14) Uani 1 1 d . . . . .
H3 H 0.630872 0.379865 0.598688 0.119 Uiso 1 1 calc R U . . .
C4 C 0.5876(4) 0.5241(7) 0.6927(3) 0.0811(9) Uani 1 1 d . . . . .
C5 C 0.6128(6) 0.6858(10) 0.7507(4) 0.1086(16) Uani 1 1 d . . . . .
H5 H 0.665449 0.801177 0.747359 0.130 Uiso 1 1 calc R U . . .
C6 C 0.5652(7) 0.6860(11) 0.8124(4) 0.117(2) Uani 1 1 d . . . . .
H6 H 0.584926 0.800002 0.849796 0.141 Uiso 1 1 calc R U . . .
C7 C 0.4870(4) 0.5163(10) 0.8196(3) 0.0991(13) Uani 1 1 d . . . . .
C8 C 0.4350(6) 0.5115(13) 0.8849(4) 0.1196(18) Uani 1 1 d . . . . .
H8 H 0.452426 0.624844 0.922731 0.143 Uiso 1 1 calc R U . . .
C9 C 0.3610(6) 0.3403(15) 0.8904(5) 0.130(2) Uani 1 1 d . . . . .
H9 H 0.329911 0.333533 0.933512 0.156 Uiso 1 1 calc R U . . .
C10 C 0.3305(6) 0.1775(16) 0.8346(7) 0.144(3) Uani 1 1 d . . . . .
H10 H 0.277362 0.064269 0.839177 0.173 Uiso 1 1 calc R U . . .
C11 C 0.3763(6) 0.1784(12) 0.7730(5) 0.129(2) Uani 1 1 d . . . . .
H11 H 0.354440 0.065055 0.735524 0.155 Uiso 1 1 calc R U . . .
C12 C 0.4555(4) 0.3441(9) 0.7637(3) 0.0910(12) Uani 1 1 d . . . . .
C13 C 0.5088(5) 0.3533(9) 0.6994(3) 0.0992(14) Uani 1 1 d . . . . .
H13 H 0.490046 0.241559 0.661086 0.119 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 2.4021(11) 3_676 ?
Pd1 Cl1 2.4013(13) . ?
Pd1 C1 2.111(5) . ?
Pd1 C2 2.088(6) . ?
Pd1 C3 2.153(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.401(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.367(9) . ?
C3 H3 0.9800 . ?
C3 C4 1.469(7) . ?
C4 C5 1.377(7) . ?
C4 C13 1.389(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.351(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(8) . ?
C7 C8 1.444(8) . ?
C7 C12 1.399(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.337(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(8) . ?
C12 C13 1.440(8) . ?
C13 H13 0.9300 . ?

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 Cl1 88.68(4) . 3_676 ?
C1 Pd1 Cl1 102.10(18) . . ?
C1 Pd1 Cl1 167.2(2) . 3_676 ?
C1 Pd1 C3 68.7(2) . . ?
C2 Pd1 Cl1 133.50(16) . 3_676 ?
C2 Pd1 Cl1 135.35(17) . . ?
C2 Pd1 C1 39.0(2) . . ?
C2 Pd1 C3 37.6(2) . . ?
C3 Pd1 Cl1 100.20(15) . 3_676 ?
C3 Pd1 Cl1 170.43(14) . . ?
Pd1 Cl1 Pd1 91.32(4) . 3_676 ?
Pd1 C1 H1A 116.7 . . ?
Pd1 C1 H1B 116.7 . . ?
H1A C1 H1B 113.7 . . ?
C2 C1 Pd1 69.6(3) . . ?
C2 C1 H1A 116.7 . . ?
C2 C1 H1B 116.7 . . ?
Pd1 C2 H2 119.4 . . ?
C1 C2 Pd1 71.4(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 Pd1 73.8(3) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.4 . . ?
Pd1 C3 H3 112.1 . . ?
C2 C3 Pd1 68.6(3) . . ?
C2 C3 H3 112.1 . . ?
C2 C3 C4 126.1(6) . . ?
C4 C3 Pd1 118.7(3) . . ?
C4 C3 H3 112.1 . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 C13 116.9(5) . . ?
C13 C4 C3 120.1(5) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 C4 123.7(6) . . ?
C6 C5 H5 118.2 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.1(6) . . ?
C6 C7 C12 121.0(6) . . ?
C12 C7 C8 117.9(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(7) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C13 116.6(5) . . ?
C11 C12 C7 119.1(6) . . ?
C11 C12 C13 124.3(6) . . ?
C4 C13 C12 122.0(5) . . ?
C4 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?

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 C1 C2 C3 57.2(5) . . . . ?
Pd1 C2 C3 C4 -110.7(5) . . . . ?
Pd1 C3 C4 C5 -62.4(7) . . . . ?
Pd1 C3 C4 C13 117.9(5) . . . . ?
C1 C2 C3 Pd1 -56.1(5) . . . . ?
C1 C2 C3 C4 -166.8(5) . . . . ?
C2 C3 C4 C5 21.0(9) . . . . ?
C2 C3 C4 C13 -158.6(5) . . . . ?
C3 C4 C5 C6 -179.8(6) . . . . ?
C3 C4 C13 C12 179.7(5) . . . . ?
C4 C5 C6 C7 0.4(12) . . . . ?
C5 C4 C13 C12 0.0(8) . . . . ?
C5 C6 C7 C8 179.7(7) . . . . ?
C5 C6 C7 C12 -0.4(11) . . . . ?
C6 C7 C8 C9 -178.7(7) . . . . ?
C6 C7 C12 C11 -179.6(7) . . . . ?
C6 C7 C12 C13 0.2(8) . . . . ?
C7 C8 C9 C10 -2.6(12) . . . . ?
C7 C12 C13 C4 0.0(8) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
C8 C7 C12 C13 -179.9(5) . . . . ?
C8 C9 C10 C11 2.0(13) . . . . ?
C9 C10 C11 C12 -0.2(13) . . . . ?
C10 C11 C12 C7 -0.9(11) . . . . ?
C10 C11 C12 C13 179.3(7) . . . . ?
C11 C12 C13 C4 179.8(6) . . . . ?
C12 C7 C8 C9 1.4(10) . . . . ?
C13 C4 C5 C6 -0.2(10) . . . . ?

_olex2_date_sample_data_collection 2022-07-26
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 6.350
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_tr38_thf_et
_database_code_depnum_ccdc_archive 'CCDC 2367692'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H71 Cl N2 Pd, C H2 Cl2'
_chemical_formula_sum            'C82 H73 Cl3 N2 Pd'
_chemical_formula_weight         1299.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   13.7772(2)
_cell_length_b                   17.3254(2)
_cell_length_c                   27.9020(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6950(10)
_cell_angle_gamma                90
_cell_volume                     6497.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7910
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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 yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -4 -7 0.1175
7 4 7 0.1175
7 -4 -13 0.1488
-7 4 13 0.1488
2 5 -16 0.1222
-2 -5 16 0.1222
0 10 -8 0.1100
0 -10 8 0.1100
-9 -1 1 0.1394
9 1 -1 0.1394
-1 11 -1 0.1016
1 -11 1 0.1016
5 9 -1 0.1161
-5 -9 1 0.1161

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'vapour diffusion'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            121712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.904
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.00    --  -41.53  57.00  60.00  102
  2  ω   -130.00  47.00   1.00    1.00    --  -41.53   0.00   0.00  177
  3  ω      6.00  81.00   1.00    1.00    --   41.53 -99.00 -90.00   75
  4  ω     39.00 114.00   1.00    1.00    --   41.53-150.00 177.00   75
  5  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 -90.00   84
  6  ω     24.00 159.00   1.00    1.83    --  106.03 -15.00-150.00  135
  7  ω    103.00 178.00   1.00    1.83    --  106.03  77.00  30.00   75
  8  ω    103.00 178.00   1.00    1.83    --  106.03  77.00-120.00   75
  9  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 -30.00   84
 10  ω     97.00 177.00   1.00    1.83    --  106.03 125.00-180.00   80
 11  ω     33.00 132.00   1.00    1.83    --  106.03 -45.00  90.00   99
 12  ω     33.00 109.00   1.00    1.83    --  106.03-113.00  64.00   76
 13  ω     30.00 134.00   1.00    1.83    --  106.03 -30.00 150.00  104
 14  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00 150.00   84
 15  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00-150.00   84
 16  ω     33.00 132.00   1.00    1.83    --  106.03 -45.00 -90.00   99
 17  ω     23.00 107.00   1.00    1.83    --  106.03 -94.00  90.00   84
 18  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00 -90.00  101
 19  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00 120.00  101
 20  ω   -116.00 -17.00   1.00    1.00    --  -41.53 -37.00 -90.00   99
 21  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00  30.00  101
 22  ω   -114.00 -13.00   1.00    1.00    --  -41.53 -57.00-180.00  101
 23  ω     80.00 178.00   1.00    1.83    --  106.03  45.00-120.00   98
 24  ω     80.00 178.00   1.00    1.83    --  106.03  45.00   0.00   98
 25  ω     78.00 178.00   1.00    1.83    --  106.03  30.00 -30.00  100
 26  ω     77.00 178.00   1.00    1.83    --  106.03  61.00-180.00  101
 27  ω     77.00 178.00   1.00    1.83    --  106.03  61.00  90.00  101
 28  ω     77.00 178.00   1.00    1.83    --  106.03  61.00 150.00  101
 29  ω     77.00 178.00   1.00    1.83    --  106.03  61.00 -90.00  101
 30  ω     77.00 151.00   1.00    1.83    --  106.03  61.00 120.00   74
 31  ω     53.00 178.00   1.00    1.83    --  106.03  15.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11902
_reflns_number_total             13090
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13090
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.071
_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)+(0.0590P)²+8.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C72B-C73
 1.475 with sigma of 0.01
 C72A-C71A = C72B-C71B
 1.386 with sigma of 0.01
 C74-C72B = C78-C72B
 2.5 with sigma of 0.02
 C74-C72A = C78-C72A
 2.5 with sigma of 0.02
 C73-C71A = C73-C71B
 2.532 with sigma of 0.02
 C72A-C70 = C72B-C70
 2.416 with sigma of 0.02
3. Restrained planarity
 C73, C74, C78, C72A, C72B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C72A) \\sim Ueq, Uanis(C72B) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C72A) = Uanis(C72B)
Uanis(C71A) = Uanis(C71B)
5. Others
 Sof(H70C)=Sof(H70D)=Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=1-FVAR(1)
 Sof(H70A)=Sof(H70B)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C43(H43), C56(H56), C71A(H71A), C71B(H71B)
6.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C75(H75), C77(H77), C72A(H72A), C72B(H72B)
6.d X=CH2 refined with riding coordinates:
 C70(H70A,H70B), C70(H70C,H70D)
6.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C69(H69A,H69B,H69C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C)
;
_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 0.72060(2) 0.10888(2) 0.40548(2) 0.01610(6) Uani 1 1 d . . . . .
Cl1 Cl 0.64767(5) 0.03018(4) 0.33811(2) 0.03221(15) Uani 1 1 d . . . . .
N1 N 0.70950(14) 0.26565(11) 0.35936(6) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.55973(14) 0.22467(11) 0.35114(7) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.65599(17) 0.20585(13) 0.37181(8) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.64839(17) 0.32073(13) 0.33150(8) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.669058 0.366853 0.318262 0.020 Uiso 1 1 calc R U . . .
C3 C 0.55449(17) 0.29593(13) 0.32700(8) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.495735 0.321769 0.310579 0.021 Uiso 1 1 calc R U . . .
C4 C 0.81630(17) 0.27128(13) 0.37594(8) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.87701(17) 0.22743(13) 0.35225(8) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.97941(18) 0.23150(14) 0.37040(9) 0.0207(5) Uani 1 1 d . . . . .
H6 H 1.021900 0.201333 0.355274 0.025 Uiso 1 1 calc R U . . .
C7 C 1.02154(18) 0.27851(15) 0.41009(9) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.95861(18) 0.32253(14) 0.43180(8) 0.0207(5) Uani 1 1 d . . . . .
H8 H 0.986685 0.355046 0.458695 0.025 Uiso 1 1 calc R U . . .
C9 C 0.85578(18) 0.32040(13) 0.41533(8) 0.0183(4) Uani 1 1 d . . . . .
C10 C 0.78805(18) 0.37467(14) 0.43596(8) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.723258 0.346987 0.432789 0.023 Uiso 1 1 calc R U . . .
C11 C 0.82432(18) 0.39325(13) 0.49046(9) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.7958(2) 0.34549(15) 0.52506(9) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.754313 0.302221 0.514316 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8268(2) 0.36005(17) 0.57496(10) 0.0313(6) Uani 1 1 d . . . . .
H13 H 0.806495 0.326874 0.598037 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8874(2) 0.42285(16) 0.59124(9) 0.0286(6) Uani 1 1 d . . . . .
H14 H 0.909776 0.432448 0.625406 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9148(2) 0.47135(15) 0.55719(9) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.955702 0.514842 0.568108 0.031 Uiso 1 1 calc R U . . .
C16 C 0.88326(18) 0.45723(14) 0.50710(9) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.902034 0.491441 0.484121 0.026 Uiso 1 1 calc R U . . .
C17 C 0.76549(18) 0.44731(14) 0.40432(8) 0.0210(5) Uani 1 1 d . . . . .
C18 C 0.6834(2) 0.49154(16) 0.40823(9) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.646435 0.478494 0.432079 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6551(2) 0.55405(18) 0.37791(11) 0.0351(6) Uani 1 1 d . . . . .
H19 H 0.598155 0.583184 0.380678 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7089(2) 0.57488(18) 0.34336(10) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.688732 0.617633 0.322197 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7921(2) 0.53277(16) 0.34012(10) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.830486 0.547361 0.317175 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8201(2) 0.46918(15) 0.37020(9) 0.0248(5) Uani 1 1 d . . . . .
H22 H 0.877170 0.440268 0.367433 0.030 Uiso 1 1 calc R U . . .
C23 C 0.83078(17) 0.18563(13) 0.30471(8) 0.0171(4) Uani 1 1 d . . . . .
H23 H 0.773456 0.154753 0.310910 0.021 Uiso 1 1 calc R U . . .
C24 C 0.78908(17) 0.24456(14) 0.26486(8) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.8293(2) 0.31836(15) 0.26440(9) 0.0254(5) Uani 1 1 d . . . . .
H25 H 0.883703 0.333338 0.289948 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7908(2) 0.37028(16) 0.22710(10) 0.0311(6) Uani 1 1 d . . . . .
H26 H 0.818093 0.420729 0.227673 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7131(2) 0.34872(17) 0.18917(10) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.688146 0.383567 0.163084 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6720(2) 0.27609(17) 0.18950(9) 0.0280(6) Uani 1 1 d . . . . .
H28 H 0.617994 0.261214 0.163681 0.034 Uiso 1 1 calc R U . . .
C29 C 0.70880(19) 0.22471(15) 0.22721(9) 0.0235(5) Uani 1 1 d . . . . .
H29 H 0.678828 0.175349 0.227340 0.028 Uiso 1 1 calc R U . . .
C30 C 0.90102(18) 0.12983(14) 0.28691(8) 0.0199(5) Uani 1 1 d . . . . .
C31 C 0.97196(19) 0.15611(15) 0.26190(9) 0.0244(5) Uani 1 1 d . . . . .
H31 H 0.977964 0.209831 0.256358 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0338(2) 0.10433(17) 0.24507(10) 0.0307(6) Uani 1 1 d . . . . .
H32 H 1.081942 0.122875 0.228199 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0258(2) 0.02628(18) 0.25266(10) 0.0329(6) Uani 1 1 d . . . . .
H33 H 1.068114 -0.008992 0.241014 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9553(2) -0.00056(16) 0.27747(10) 0.0318(6) Uani 1 1 d . . . . .
H34 H 0.949534 -0.054368 0.282764 0.038 Uiso 1 1 calc R U . . .
C35 C 0.89328(19) 0.05098(15) 0.29459(9) 0.0241(5) Uani 1 1 d . . . . .
H35 H 0.845436 0.032224 0.311588 0.029 Uiso 1 1 calc R U . . .
C36 C 1.13277(19) 0.28302(17) 0.42791(10) 0.0307(6) Uani 1 1 d . . . . .
H36A H 1.152046 0.336317 0.437219 0.046 Uiso 1 1 calc R U . . .
H36B H 1.164998 0.266446 0.401632 0.046 Uiso 1 1 calc R U . . .
H36C H 1.153657 0.249225 0.456486 0.046 Uiso 1 1 calc R U . . .
C37 C 0.47298(17) 0.18486(13) 0.36005(8) 0.0166(4) Uani 1 1 d . . . . .
C38 C 0.40954(18) 0.14469(14) 0.32171(8) 0.0186(5) Uani 1 1 d . . . . .
C39 C 0.32559(18) 0.10957(14) 0.33152(9) 0.0207(5) Uani 1 1 d . . . . .
H39 H 0.283132 0.081092 0.306218 0.025 Uiso 1 1 calc R U . . .
C40 C 0.30153(18) 0.11486(14) 0.37765(9) 0.0199(5) Uani 1 1 d . . . . .
C41 C 0.36453(18) 0.15624(14) 0.41412(8) 0.0193(5) Uani 1 1 d . . . . .
H41 H 0.348347 0.160785 0.445384 0.023 Uiso 1 1 calc R U . . .
C42 C 0.45108(17) 0.19157(13) 0.40658(8) 0.0176(4) Uani 1 1 d . . . . .
C43 C 0.42813(18) 0.14548(14) 0.26964(8) 0.0195(5) Uani 1 1 d . . . . .
H43 H 0.501804 0.142810 0.272926 0.023 Uiso 1 1 calc R U . . .
C44 C 0.38309(19) 0.07714(15) 0.23760(8) 0.0235(5) Uani 1 1 d . . . . .
C45 C 0.2853(2) 0.07971(19) 0.21010(10) 0.0312(6) Uani 1 1 d . . . . .
H45 H 0.245467 0.123977 0.211812 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2455(2) 0.0178(2) 0.18016(10) 0.0380(7) Uani 1 1 d . . . . .
H46 H 0.178155 0.019536 0.162608 0.046 Uiso 1 1 calc R U . . .
C47 C 0.3026(3) -0.04525(19) 0.17584(10) 0.0413(8) Uani 1 1 d . . . . .
H47 H 0.275576 -0.086789 0.154898 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4001(3) -0.04809(18) 0.20222(11) 0.0438(8) Uani 1 1 d . . . . .
H48 H 0.440427 -0.091539 0.199204 0.053 Uiso 1 1 calc R U . . .
C49 C 0.4395(2) 0.01283(17) 0.23330(10) 0.0340(6) Uani 1 1 d . . . . .
H49 H 0.506107 0.009871 0.251741 0.041 Uiso 1 1 calc R U . . .
C50 C 0.39289(18) 0.22108(15) 0.24294(8) 0.0218(5) Uani 1 1 d . . . . .
C51 C 0.3247(2) 0.27068(17) 0.25691(10) 0.0305(6) Uani 1 1 d . . . . .
H51 H 0.295505 0.257228 0.283615 0.037 Uiso 1 1 calc R U . . .
C52 C 0.2988(2) 0.33987(19) 0.23204(11) 0.0376(7) Uani 1 1 d . . . . .
H52 H 0.253413 0.373933 0.242417 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3385(2) 0.35928(18) 0.19252(11) 0.0384(7) Uani 1 1 d . . . . .
H53 H 0.320617 0.406547 0.175630 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4045(2) 0.30980(18) 0.17755(10) 0.0367(7) Uani 1 1 d . . . . .
H54 H 0.431564 0.322799 0.150087 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4315(2) 0.24112(16) 0.20246(9) 0.0290(6) Uani 1 1 d . . . . .
H55 H 0.476761 0.207327 0.191804 0.035 Uiso 1 1 calc R U . . .
C56 C 0.51454(17) 0.23876(14) 0.44811(8) 0.0180(4) Uani 1 1 d . . . . .
H56 H 0.575081 0.254899 0.436415 0.022 Uiso 1 1 calc R U . . .
C57 C 0.55164(17) 0.19251(15) 0.49522(9) 0.0205(5) Uani 1 1 d . . . . .
C58 C 0.55707(18) 0.11223(14) 0.49506(9) 0.0225(5) Uani 1 1 d . . . . .
H58 H 0.534547 0.084826 0.465190 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5952(2) 0.07164(16) 0.53826(10) 0.0275(5) Uani 1 1 d . . . . .
H59 H 0.596887 0.016836 0.537696 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6305(2) 0.11022(17) 0.58167(10) 0.0340(6) Uani 1 1 d . . . . .
H60 H 0.655639 0.082332 0.611093 0.041 Uiso 1 1 calc R U . . .
C61 C 0.6289(2) 0.19034(18) 0.58206(10) 0.0351(6) Uani 1 1 d . . . . .
H61 H 0.655333 0.217525 0.611622 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5890(2) 0.23081(16) 0.53937(9) 0.0272(5) Uani 1 1 d . . . . .
H62 H 0.586979 0.285596 0.540239 0.033 Uiso 1 1 calc R U . . .
C63 C 0.46004(17) 0.31284(14) 0.45577(8) 0.0193(5) Uani 1 1 d . . . . .
C64 C 0.39332(19) 0.31669(15) 0.48681(10) 0.0264(5) Uani 1 1 d . . . . .
H64 H 0.381607 0.272127 0.504561 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3438(2) 0.38516(17) 0.49201(11) 0.0319(6) Uani 1 1 d . . . . .
H65 H 0.298717 0.386994 0.513305 0.038 Uiso 1 1 calc R U . . .
C66 C 0.3599(2) 0.45065(16) 0.46634(11) 0.0319(6) Uani 1 1 d . . . . .
H66 H 0.325290 0.497116 0.469583 0.038 Uiso 1 1 calc R U . . .
C67 C 0.4269(2) 0.44779(16) 0.43591(10) 0.0322(6) Uani 1 1 d . . . . .
H67 H 0.439333 0.492709 0.418679 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4758(2) 0.37942(15) 0.43056(9) 0.0263(5) Uani 1 1 d . . . . .
H68 H 0.520891 0.377981 0.409276 0.032 Uiso 1 1 calc R U . . .
C69 C 0.20894(18) 0.07664(15) 0.38706(9) 0.0236(5) Uani 1 1 d . . . . .
H69A H 0.223955 0.023026 0.397243 0.035 Uiso 1 1 calc R U . . .
H69B H 0.156624 0.077596 0.356929 0.035 Uiso 1 1 calc R U . . .
H69C H 0.186173 0.104495 0.413126 0.035 Uiso 1 1 calc R U . . .
C70 C 0.8024(2) 0.15529(15) 0.47183(9) 0.0251(5) Uani 1 1 d D . . . .
H70A H 0.830156 0.179591 0.447425 0.030 Uiso 0.635(4) 1 calc R U P A 1
H70B H 0.773377 0.185631 0.493375 0.030 Uiso 0.635(4) 1 calc R U P A 1
H70C H 0.734528 0.150538 0.473590 0.030 Uiso 0.365(4) 1 calc R U P A 2
H70D H 0.834520 0.204033 0.477064 0.030 Uiso 0.365(4) 1 calc R U P A 2
C73 C 0.8472(2) -0.05671(15) 0.44459(6) 0.0293(6) Uani 1 1 d D . . . .
C74 C 0.9373(2) -0.08401(18) 0.43497(9) 0.0309(6) Uani 1 1 d D . . . .
C75 C 0.9546(2) -0.16329(18) 0.43502(9) 0.0292(6) Uani 1 1 d . . . . .
H75 H 1.017254 -0.181081 0.430572 0.035 Uiso 1 1 calc R U . . .
C76 C 0.8847(2) -0.21669(16) 0.44125(9) 0.0275(5) Uani 1 1 d . . . . .
C77 C 0.7943(2) -0.18894(16) 0.44814(10) 0.0297(6) Uani 1 1 d . . . . .
H77 H 0.744269 -0.224907 0.451634 0.036 Uiso 1 1 calc R U . . .
C78 C 0.7742(2) -0.11077(15) 0.45014(10) 0.0290(6) Uani 1 1 d D . . . .
C79 C 0.6742(3) -0.0866(2) 0.45805(13) 0.0461(8) Uani 1 1 d . . . . .
H79A H 0.630204 -0.131641 0.454894 0.069 Uiso 1 1 calc R U . . .
H79B H 0.645170 -0.047895 0.433419 0.069 Uiso 1 1 calc R U . . .
H79C H 0.681847 -0.064442 0.490990 0.069 Uiso 1 1 calc R U . . .
C80 C 1.0186(3) -0.0313(2) 0.42548(12) 0.0491(9) Uani 1 1 d . . . . .
H80A H 1.077465 -0.062013 0.423718 0.074 Uiso 1 1 calc R U . . .
H80B H 1.035984 0.006279 0.452265 0.074 Uiso 1 1 calc R U . . .
H80C H 0.995141 -0.003972 0.394334 0.074 Uiso 1 1 calc R U . . .
C81 C 0.9021(3) -0.30238(18) 0.43901(11) 0.0418(7) Uani 1 1 d . . . . .
H81A H 0.874698 -0.328391 0.464293 0.063 Uiso 1 1 calc R U . . .
H81B H 0.973724 -0.312528 0.444753 0.063 Uiso 1 1 calc R U . . .
H81C H 0.869229 -0.321933 0.406545 0.063 Uiso 1 1 calc R U . . .
C71A C 0.8042(3) 0.0709(2) 0.47626(13) 0.0243(7) Uani 0.635(4) 1 d D . P A 1
H71A H 0.769869 0.044635 0.499855 0.029 Uiso 0.635(4) 1 calc R U P A 1
C72A C 0.8464(3) 0.0284(2) 0.44477(13) 0.0223(8) Uani 0.635(4) 1 d D U P A 1
H72A H 0.876484 0.054967 0.422024 0.027 Uiso 0.635(4) 1 calc R U P A 1
C71B C 0.8535(5) 0.0922(4) 0.4618(2) 0.0243(7) Uani 0.365(4) 1 d D . P A 2
H71B H 0.920438 0.098435 0.453951 0.029 Uiso 0.365(4) 1 calc R U P A 2
C72B C 0.8043(5) 0.0213(3) 0.4543(2) 0.0223(8) Uani 0.365(4) 1 d D U P A 2
H72B H 0.735854 0.021813 0.455363 0.027 Uiso 0.365(4) 1 calc R U P A 2
Cl2 Cl 0.57944(9) 0.73900(6) 0.37018(4) 0.0682(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44982(9) 0.83659(7) 0.30091(3) 0.0701(3) Uani 1 1 d . . . . .
C82 C 0.5499(3) 0.8349(2) 0.35120(16) 0.0583(10) Uani 1 1 d . . . . .
H82A H 0.533011 0.864549 0.378583 0.070 Uiso 1 1 calc R U . . .
H82B H 0.608329 0.859557 0.342316 0.070 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 2.3605(6) . ?
Pd1 C1 2.032(2) . ?
Pd1 C70 2.104(2) . ?
Pd1 C71A 2.159(4) . ?
Pd1 C72A 2.305(4) . ?
Pd1 C71B 2.154(6) . ?
Pd1 C72B 2.190(5) . ?
N1 C1 1.360(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.445(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.401(3) . ?
N2 C37 1.448(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.392(3) . ?
C5 C23 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.390(3) . ?
C7 C36 1.506(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 C10 1.524(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C10 C17 1.529(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C22 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.526(3) . ?
C23 C30 1.526(3) . ?
C24 C25 1.395(4) . ?
C24 C29 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(3) . ?
C30 C35 1.391(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.386(3) . ?
C38 C43 1.530(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 C41 1.384(3) . ?
C40 C69 1.511(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 C56 1.526(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(3) . ?
C43 C50 1.532(3) . ?
C44 C45 1.398(4) . ?
C44 C49 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.367(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 C55 1.394(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.528(3) . ?
C56 C63 1.526(3) . ?
C57 C58 1.393(4) . ?
C57 C62 1.394(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(3) . ?
C63 C68 1.393(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(4) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9500 . ?
C70 H70B 0.9500 . ?
C70 H70C 0.9500 . ?
C70 H70D 0.9500 . ?
C70 C71A 1.467(5) . ?
C70 C71B 1.362(7) . ?
C73 C74 1.408(4) . ?
C73 C78 1.407(4) . ?
C73 C72A 1.475(5) . ?
C73 C72B 1.523(6) . ?
C74 C75 1.394(4) . ?
C74 C80 1.514(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(4) . ?
C76 C77 1.388(4) . ?
C76 C81 1.507(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(4) . ?
C78 C79 1.503(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C71A H71A 1.0000 . ?
C71A C72A 1.370(5) . ?
C72A H72A 0.9500 . ?
C71B H71B 1.0000 . ?
C71B C72B 1.396(7) . ?
C72B H72B 0.9500 . ?
Cl2 C82 1.764(4) . ?
Cl3 C82 1.738(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 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 Cl1 92.46(6) . . ?
C1 Pd1 C70 100.74(9) . . ?
C1 Pd1 C71A 140.04(12) . . ?
C1 Pd1 C72A 157.98(12) . . ?
C1 Pd1 C71B 131.59(18) . . ?
C1 Pd1 C72B 167.81(15) . . ?
C70 Pd1 Cl1 166.75(7) . . ?
C70 Pd1 C71A 40.25(13) . . ?
C70 Pd1 C72A 67.14(11) . . ?
C70 Pd1 C71B 37.3(2) . . ?
C70 Pd1 C72B 67.07(15) . . ?
C71A Pd1 Cl1 126.90(11) . . ?
C71A Pd1 C72A 35.55(13) . . ?
C72A Pd1 Cl1 99.98(9) . . ?
C71B Pd1 Cl1 130.42(18) . . ?
C71B Pd1 C72B 37.48(19) . . ?
C72B Pd1 Cl1 99.73(14) . . ?
C1 N1 C2 111.70(19) . . ?
C1 N1 C4 122.71(19) . . ?
C2 N1 C4 125.52(19) . . ?
C1 N2 C3 110.89(18) . . ?
C1 N2 C37 125.16(19) . . ?
C3 N2 C37 123.04(19) . . ?
N1 C1 Pd1 122.74(16) . . ?
N1 C1 N2 103.94(18) . . ?
N2 C1 Pd1 132.79(16) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 119.0(2) . . ?
C5 C4 C9 122.1(2) . . ?
C9 C4 N1 119.0(2) . . ?
C4 C5 C23 119.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C23 122.5(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C36 120.6(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C36 121.0(2) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 120.4(2) . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C10 121.5(2) . . ?
C9 C10 H10 106.2 . . ?
C9 C10 C11 114.4(2) . . ?
C9 C10 C17 110.70(19) . . ?
C11 C10 H10 106.2 . . ?
C11 C10 C17 112.45(19) . . ?
C17 C10 H10 106.2 . . ?
C12 C11 C10 119.0(2) . . ?
C16 C11 C10 122.6(2) . . ?
C16 C11 C12 118.3(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C10 118.3(2) . . ?
C22 C17 C10 123.2(2) . . ?
C22 C17 C18 118.4(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C5 C23 H23 107.4 . . ?
C5 C23 C24 109.58(19) . . ?
C5 C23 C30 114.27(19) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C30 110.54(18) . . ?
C30 C23 H23 107.4 . . ?
C25 C24 C23 122.2(2) . . ?
C29 C24 C23 119.6(2) . . ?
C29 C24 C25 118.1(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C23 121.3(2) . . ?
C35 C30 C23 119.8(2) . . ?
C35 C30 C31 118.9(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.3(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N2 120.20(19) . . ?
C42 C37 N2 118.3(2) . . ?
C42 C37 C38 121.4(2) . . ?
C37 C38 C43 120.8(2) . . ?
C39 C38 C37 118.2(2) . . ?
C39 C38 C43 120.8(2) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(2) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C69 120.7(2) . . ?
C41 C40 C39 118.2(2) . . ?
C41 C40 C69 121.1(2) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.3(2) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C56 122.9(2) . . ?
C41 C42 C37 117.9(2) . . ?
C41 C42 C56 119.1(2) . . ?
C38 C43 H43 106.9 . . ?
C38 C43 C44 114.64(19) . . ?
C38 C43 C50 111.60(19) . . ?
C44 C43 H43 106.9 . . ?
C44 C43 C50 109.44(19) . . ?
C50 C43 H43 106.9 . . ?
C45 C44 C43 121.0(2) . . ?
C49 C44 C43 120.8(2) . . ?
C49 C44 C45 118.2(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 121.0(3) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C50 C43 123.6(2) . . ?
C51 C50 C55 118.3(2) . . ?
C55 C50 C43 118.1(2) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C42 C56 H56 106.4 . . ?
C42 C56 C57 113.56(19) . . ?
C57 C56 H56 106.4 . . ?
C63 C56 C42 109.84(19) . . ?
C63 C56 H56 106.4 . . ?
C63 C56 C57 113.73(19) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 C62 117.9(2) . . ?
C62 C57 C56 119.9(2) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.7(2) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(3) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C64 C63 C56 122.6(2) . . ?
C68 C63 C56 119.4(2) . . ?
C68 C63 C64 118.1(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(3) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(3) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 H68 119.3 . . ?
C67 C68 C63 121.4(3) . . ?
C67 C68 H68 119.3 . . ?
C40 C69 H69A 109.5 . . ?
C40 C69 H69B 109.5 . . ?
C40 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Pd1 C70 H70A 76.2 . . ?
Pd1 C70 H70B 123.4 . . ?
Pd1 C70 H70C 70.7 . . ?
Pd1 C70 H70D 128.0 . . ?
H70A C70 H70B 120.0 . . ?
H70C C70 H70D 120.0 . . ?
C71A C70 Pd1 71.89(17) . . ?
C71A C70 H70A 120.0 . . ?
C71A C70 H70B 120.0 . . ?
C71B C70 Pd1 73.4(3) . . ?
C71B C70 H70C 120.0 . . ?
C71B C70 H70D 120.0 . . ?
C74 C73 C72A 110.1(3) . . ?
C74 C73 C72B 136.4(4) . . ?
C78 C73 C74 118.6(2) . . ?
C78 C73 C72A 131.2(3) . . ?
C78 C73 C72B 104.9(3) . . ?
C73 C74 C80 123.2(3) . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 C80 117.5(3) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 C74 122.6(3) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 117.4(3) . . ?
C75 C76 C81 122.4(3) . . ?
C77 C76 C81 120.2(3) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 C76 122.5(3) . . ?
C78 C77 H77 118.7 . . ?
C73 C78 C79 122.1(3) . . ?
C77 C78 C73 119.5(3) . . ?
C77 C78 C79 118.4(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Pd1 C71A H71A 120.4 . . ?
C70 C71A Pd1 67.86(17) . . ?
C70 C71A H71A 120.4 . . ?
C72A C71A Pd1 78.1(2) . . ?
C72A C71A C70 118.9(3) . . ?
C72A C71A H71A 120.4 . . ?
Pd1 C72A H72A 77.4 . . ?
C73 C72A Pd1 127.5(2) . . ?
C73 C72A H72A 118.5 . . ?
C71A C72A Pd1 66.4(2) . . ?
C71A C72A C73 123.0(4) . . ?
C71A C72A H72A 118.5 . . ?
Pd1 C71B H71B 120.2 . . ?
C70 C71B Pd1 69.4(3) . . ?
C70 C71B H71B 120.2 . . ?
C70 C71B C72B 118.8(6) . . ?
C72B C71B Pd1 72.6(3) . . ?
C72B C71B H71B 120.2 . . ?
Pd1 C72B H72B 67.8 . . ?
C73 C72B Pd1 132.5(3) . . ?
C73 C72B H72B 116.1 . . ?
C71B C72B Pd1 69.9(3) . . ?
C71B C72B C73 127.8(6) . . ?
C71B C72B H72B 116.1 . . ?
Cl2 C82 H82A 109.6 . . ?
Cl2 C82 H82B 109.6 . . ?
Cl3 C82 Cl2 110.4(2) . . ?
Cl3 C82 H82A 109.6 . . ?
Cl3 C82 H82B 109.6 . . ?
H82A C82 H82B 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
Pd1 C70 C71A C72A 61.3(3) . . . . ?
Pd1 C70 C71B C72B -55.2(5) . . . . ?
Pd1 C71A C72A C73 -120.5(3) . . . . ?
Pd1 C71B C72B C73 128.8(5) . . . . ?
N1 C2 C3 N2 -1.6(2) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
N1 C4 C5 C23 10.1(3) . . . . ?
N1 C4 C9 C8 177.6(2) . . . . ?
N1 C4 C9 C10 -7.9(3) . . . . ?
N2 C37 C38 C39 -177.9(2) . . . . ?
N2 C37 C38 C43 -2.9(3) . . . . ?
N2 C37 C42 C41 176.8(2) . . . . ?
N2 C37 C42 C56 -0.1(3) . . . . ?
C1 N1 C2 C3 1.1(2) . . . . ?
C1 N1 C4 C5 79.0(3) . . . . ?
C1 N1 C4 C9 -100.9(3) . . . . ?
C1 N2 C3 C2 1.7(2) . . . . ?
C1 N2 C37 C38 -114.9(2) . . . . ?
C1 N2 C37 C42 69.1(3) . . . . ?
C2 N1 C1 Pd1 172.62(15) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?
C2 N1 C4 C5 -104.5(3) . . . . ?
C2 N1 C4 C9 75.6(3) . . . . ?
C3 N2 C1 Pd1 -172.57(16) . . . . ?
C3 N2 C1 N1 -1.0(2) . . . . ?
C3 N2 C37 C38 77.1(3) . . . . ?
C3 N2 C37 C42 -99.0(3) . . . . ?
C4 N1 C1 Pd1 -10.4(3) . . . . ?
C4 N1 C1 N2 176.92(18) . . . . ?
C4 N1 C2 C3 -175.8(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C4 C5 C23 C24 64.6(3) . . . . ?
C4 C5 C23 C30 -170.7(2) . . . . ?
C4 C9 C10 C11 150.8(2) . . . . ?
C4 C9 C10 C17 -81.0(3) . . . . ?
C5 C4 C9 C8 -2.3(3) . . . . ?
C5 C4 C9 C10 172.3(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C7 C36 -178.4(2) . . . . ?
C5 C23 C24 C25 28.9(3) . . . . ?
C5 C23 C24 C29 -151.7(2) . . . . ?
C5 C23 C30 C31 -79.8(3) . . . . ?
C5 C23 C30 C35 101.7(3) . . . . ?
C6 C5 C23 C24 -107.6(2) . . . . ?
C6 C5 C23 C30 17.1(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 0.7(4) . . . . ?
C7 C8 C9 C10 -173.8(2) . . . . ?
C8 C9 C10 C11 -34.9(3) . . . . ?
C8 C9 C10 C17 93.4(3) . . . . ?
C9 C4 C5 C6 2.6(3) . . . . ?
C9 C4 C5 C23 -170.0(2) . . . . ?
C9 C10 C11 C12 -88.9(3) . . . . ?
C9 C10 C11 C16 92.5(3) . . . . ?
C9 C10 C17 C18 160.9(2) . . . . ?
C9 C10 C17 C22 -15.8(3) . . . . ?
C10 C11 C12 C13 -180.0(2) . . . . ?
C10 C11 C16 C15 -179.6(2) . . . . ?
C10 C17 C18 C19 -174.9(2) . . . . ?
C10 C17 C22 C21 175.5(2) . . . . ?
C11 C10 C17 C18 -69.8(3) . . . . ?
C11 C10 C17 C22 113.5(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C11 C16 C15 1.8(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
C17 C10 C11 C12 143.7(2) . . . . ?
C17 C10 C11 C16 -34.8(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C17 C22 C21 -1.2(4) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 C19 2.0(4) . . . . ?
C23 C5 C6 C7 171.0(2) . . . . ?
C23 C24 C25 C26 178.8(2) . . . . ?
C23 C24 C29 C28 -177.5(2) . . . . ?
C23 C30 C31 C32 -178.6(2) . . . . ?
C23 C30 C35 C34 178.5(2) . . . . ?
C24 C23 C30 C31 44.4(3) . . . . ?
C24 C23 C30 C35 -134.1(2) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C24 C29 C28 2.0(4) . . . . ?
C25 C26 C27 C28 2.0(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C24 -1.4(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C30 C23 C24 C25 -97.9(3) . . . . ?
C30 C23 C24 C29 81.5(3) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C30 0.2(4) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C36 C7 C8 C9 178.7(2) . . . . ?
C37 N2 C1 Pd1 18.1(3) . . . . ?
C37 N2 C1 N1 -170.27(19) . . . . ?
C37 N2 C3 C2 171.22(19) . . . . ?
C37 C38 C39 C40 1.7(4) . . . . ?
C37 C38 C43 C44 156.7(2) . . . . ?
C37 C38 C43 C50 -78.2(3) . . . . ?
C37 C42 C56 C57 -124.6(2) . . . . ?
C37 C42 C56 C63 106.8(2) . . . . ?
C38 C37 C42 C41 0.8(3) . . . . ?
C38 C37 C42 C56 -176.1(2) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C38 C39 C40 C69 179.4(2) . . . . ?
C38 C43 C44 C45 87.4(3) . . . . ?
C38 C43 C44 C49 -95.7(3) . . . . ?
C38 C43 C50 C51 -19.8(3) . . . . ?
C38 C43 C50 C55 160.2(2) . . . . ?
C39 C38 C43 C44 -28.4(3) . . . . ?
C39 C38 C43 C50 96.7(3) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C37 0.7(4) . . . . ?
C40 C41 C42 C56 177.7(2) . . . . ?
C41 C42 C56 C57 58.5(3) . . . . ?
C41 C42 C56 C63 -70.1(3) . . . . ?
C42 C37 C38 C39 -1.9(3) . . . . ?
C42 C37 C38 C43 173.1(2) . . . . ?
C42 C56 C57 C58 21.0(3) . . . . ?
C42 C56 C57 C62 -164.3(2) . . . . ?
C42 C56 C63 C64 87.7(3) . . . . ?
C42 C56 C63 C68 -91.4(3) . . . . ?
C43 C38 C39 C40 -173.3(2) . . . . ?
C43 C44 C45 C46 178.6(2) . . . . ?
C43 C44 C49 C48 -176.8(3) . . . . ?
C43 C50 C51 C52 177.6(2) . . . . ?
C43 C50 C55 C54 -178.3(2) . . . . ?
C44 C43 C50 C51 108.2(3) . . . . ?
C44 C43 C50 C55 -71.8(3) . . . . ?
C44 C45 C46 C47 -2.3(4) . . . . ?
C45 C44 C49 C48 0.2(4) . . . . ?
C45 C46 C47 C48 1.2(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C47 C48 C49 C44 -1.2(5) . . . . ?
C49 C44 C45 C46 1.6(4) . . . . ?
C50 C43 C44 C45 -38.8(3) . . . . ?
C50 C43 C44 C49 138.1(2) . . . . ?
C50 C51 C52 C53 1.6(5) . . . . ?
C51 C50 C55 C54 1.7(4) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C50 -0.2(4) . . . . ?
C55 C50 C51 C52 -2.4(4) . . . . ?
C56 C57 C58 C59 177.2(2) . . . . ?
C56 C57 C62 C61 -175.9(2) . . . . ?
C56 C63 C64 C65 -178.8(2) . . . . ?
C56 C63 C68 C67 179.2(2) . . . . ?
C57 C56 C63 C64 -40.8(3) . . . . ?
C57 C56 C63 C68 140.0(2) . . . . ?
C57 C58 C59 C60 -1.6(4) . . . . ?
C58 C57 C62 C61 -1.0(4) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C62 2.3(5) . . . . ?
C60 C61 C62 C57 -1.4(5) . . . . ?
C62 C57 C58 C59 2.4(4) . . . . ?
C63 C56 C57 C58 147.6(2) . . . . ?
C63 C56 C57 C62 -37.7(3) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C63 C68 C67 0.0(4) . . . . ?
C64 C65 C66 C67 -0.9(4) . . . . ?
C65 C66 C67 C68 1.3(4) . . . . ?
C66 C67 C68 C63 -0.8(4) . . . . ?
C68 C63 C64 C65 0.4(4) . . . . ?
C69 C40 C41 C42 179.4(2) . . . . ?
C70 C71A C72A Pd1 -56.2(3) . . . . ?
C70 C71A C72A C73 -176.7(3) . . . . ?
C70 C71B C72B Pd1 53.6(5) . . . . ?
C70 C71B C72B C73 -177.5(4) . . . . ?
C73 C74 C75 C76 4.0(4) . . . . ?
C74 C73 C78 C77 2.8(3) . . . . ?
C74 C73 C78 C79 -177.0(3) . . . . ?
C74 C73 C72A Pd1 132.7(3) . . . . ?
C74 C73 C72A C71A -143.3(3) . . . . ?
C74 C73 C72B Pd1 88.9(5) . . . . ?
C74 C73 C72B C71B -8.1(7) . . . . ?
C74 C75 C76 C77 -0.6(4) . . . . ?
C74 C75 C76 C81 177.2(2) . . . . ?
C75 C76 C77 C78 -1.7(4) . . . . ?
C76 C77 C78 C73 0.6(4) . . . . ?
C76 C77 C78 C79 -179.6(3) . . . . ?
C78 C73 C74 C75 -4.9(3) . . . . ?
C78 C73 C74 C80 176.4(2) . . . . ?
C78 C73 C72A Pd1 -44.3(4) . . . . ?
C78 C73 C72A C71A 39.7(4) . . . . ?
C78 C73 C72B Pd1 -95.2(5) . . . . ?
C78 C73 C72B C71B 167.8(5) . . . . ?
C80 C74 C75 C76 -177.3(2) . . . . ?
C81 C76 C77 C78 -179.5(3) . . . . ?
C72A C73 C74 C75 177.6(2) . . . . ?
C72A C73 C74 C80 -1.0(3) . . . . ?
C72A C73 C78 C77 179.6(3) . . . . ?
C72A C73 C78 C79 -0.2(3) . . . . ?
C72B C73 C74 C75 170.6(3) . . . . ?
C72B C73 C74 C80 -8.1(4) . . . . ?
C72B C73 C78 C77 -174.0(3) . . . . ?
C72B C73 C78 C79 6.2(3) . . . . ?

_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
- B-factor correction
;

