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

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

data_vl143
_database_code_depnum_ccdc_archive 'CCDC 2221473'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        VL143
_chemical_formula_moiety         'C38 H54 Cl2 N P Pd, C H Cl3'
_chemical_formula_sum            'C39 H55 Cl5 N P Pd'
_chemical_formula_weight         852.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H54 Cl2 N P Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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                   9.5074(2)
_cell_length_b                   10.9513(2)
_cell_length_c                   21.0209(5)
_cell_angle_alpha                89.4832(17)
_cell_angle_beta                 79.552(2)
_cell_angle_gamma                74.1193(19)
_cell_volume                     2068.32(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17738
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7970
_cell_measurement_theta_min      4.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.155
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 13 0.0610
-4 3 -8 0.0313
-5 -2 -9 0.0427
4 0 -7 0.0819
-4 -6 -3 0.0406
-3 -2 -12 0.0287
-3 0 10 0.0889
4 6 3 0.0232
6 2 8 0.0475
4 -3 8 0.0498

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Slow evaporation DCM'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.8664 2.0850 12.6941 0.1387 0.5824 0.8009
-3.6140 3.4468 -7.9380 0.7063 -0.1699 -0.6873
-5.3717 -2.1700 -8.6470 -0.0170 -0.0655 -0.9977
4.3498 0.0915 -7.3211 -0.2192 -0.9176 0.3316
-3.9898 -6.3957 -2.9311 -0.7134 0.1700 -0.6798
-3.3574 -2.1448 -12.2999 -0.1209 -0.5082 -0.8527
-3.2050 0.4343 9.6942 0.2317 0.9675 -0.1013
4.0991 6.3064 3.1626 0.6943 -0.1654 0.7005
5.5879 2.1248 7.8552 -0.0008 -0.0091 1.0000
3.6720 -3.3613 7.9848 -0.6970 0.1677 0.6972

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.891
_diffrn_reflns_theta_min         4.201
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00   0.00  101
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00  90.00   99
  3  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00 -90.00   99
  4  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00 -90.00   77
  5  ω      9.00  42.00   1.00    1.00    --   41.68  79.00 100.84   33
  6  ω     97.00 178.00   1.00    2.85    --  106.01 125.00-150.00   81
  7  ω    103.00 178.00   1.00    2.85    --  106.01  77.00 -30.00   75
  8  ω    103.00 178.00   1.00    2.85    --  106.01  77.00-180.00   75
  9  ω     23.00 107.00   1.00    2.85    --  106.01 -94.00-150.00   84
 10  ω     33.00 132.00   1.00    2.85    --  106.01 -45.00 -90.00   99
 11  ω     77.00 178.00   1.00    2.85    --  106.01  62.00-128.81  101
 12  ω     33.00 132.00   1.00    2.85    --  106.01 -45.00 120.00   99
 13  ω     23.00 107.00   1.00    2.85    --  106.01 -94.00 -60.00   84
 14  ω     33.00 112.00   1.00    2.85    --  106.01-125.00  90.00   79
 15  ω     78.00 178.00   1.00    2.85    --  106.01  30.00 -60.00  100
 16  ω     27.00 107.00   1.00    2.85    --  106.01-103.00 153.00   80
 17  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00 150.00   99
 18  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-150.00  101
 19  ω      7.00  33.00   1.00    1.00    --   41.68  84.00 -31.23   26
 20  ω      8.00  42.00   1.00    1.00    --   41.68  81.00 -93.17   34
 21  ω     74.00 178.00   1.00    2.85    --  106.01  73.00  58.44  104
 22  ω     77.00 178.00   1.00    2.85    --  106.01  61.00 168.91  101
 23  ω     77.00 178.00   1.00    2.85    --  106.01  61.00  30.00  101
 24  ω     77.00 178.00   1.00    2.85    --  106.01  61.00 120.00  101
 25  ω     53.00 178.00   1.00    2.85    --  106.01  15.00 150.00  125
 26  ω     76.00 178.00   1.00    2.85    --  106.01  68.00-161.73  102
 27  ω     77.00 178.00   1.00    2.85    --  106.01  61.00 -60.00  101
 28  ω     77.00 178.00   1.00    2.85    --  106.01  59.00 -14.79  101
 29  ω      7.00  34.00   1.00    1.00    --   41.68  83.00  24.12   27
 30  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00 -30.00   77
 31  ω      8.00  42.00   1.00    1.00    --   41.68  82.00-159.94   34
 32  ω      7.00  33.00   1.00    1.00    --   41.68  84.00 156.40   26
 33  ω     74.00 178.00   1.00    2.85    --  106.01  74.00  85.43  104
 34  ω     77.00 178.00   1.00    2.85    --  106.01  61.00   0.00  101
 35  ω     77.00 178.00   1.00    2.85    --  106.01  61.00 150.00  101
;
_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      -0.0546541000
_diffrn_orient_matrix_UB_12      0.1459679000
_diffrn_orient_matrix_UB_13      -0.0007080000
_diffrn_orient_matrix_UB_21      -0.0976456000
_diffrn_orient_matrix_UB_22      0.0034663000
_diffrn_orient_matrix_UB_23      0.0673632000
_diffrn_orient_matrix_UB_31      0.1299112000
_diffrn_orient_matrix_UB_32      0.0105729000
_diffrn_orient_matrix_UB_33      0.0320247000
_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                7344
_reflns_number_total             8258
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.030
_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)+(0.0690P)²+3.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1241
_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
 C39A-Cl3A = C39A-Cl4A = C39A-Cl5A
 1.746 with sigma of 0.01
 C39B-Cl3A = C39B-Cl4B = C39B-Cl5B
 1.746 with sigma of 0.01
 Cl3A-Cl4A = Cl3A-Cl5A = Cl4A-Cl5A
 2.9 with sigma of 0.02
 Cl3B-Cl4B = Cl3B-Cl5B = Cl4B-Cl5B
 2.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39A) = Uanis(C39B)
Uanis(Cl3A) = Uanis(Cl3B)
Uanis(Cl4A) = Uanis(Cl4B)
Uanis(Cl5A) = Uanis(Cl5B)
4. Others
 Sof(Cl5B)=Sof(Cl4B)=Sof(Cl3B)=Sof(C39B)=Sof(H39B)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C39A)=Sof(H39A)=Sof(Cl5A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C7(H7), C1(H1), C25(H25), C28(H28), C39A(H39A), C39B(H39B)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C8(H8A,H8B), C12(H12A,H12B), C9(H9A,H9B), C11(H11A,
 H11B), C3(H3A,H3B), C10(H10A,H10B), C5(H5A,H5B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C16(H16), C23(H23), C21(H21), C38(H38),
 C34(H34), C35(H35), C37(H37), C36(H36)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.69648(3) 0.45514(2) 0.68403(2) 0.02059(9) Uani 1 1 d . . . . .
Cl2 Cl 0.85830(10) 0.57816(7) 0.67240(4) 0.02840(18) Uani 1 1 d . . . . .
P1 P 0.55215(9) 0.56788(7) 0.77353(4) 0.01914(17) Uani 1 1 d . . . . .
Cl1 Cl 0.53414(10) 0.33165(8) 0.68932(4) 0.02992(19) Uani 1 1 d . . . . .
N1 N 0.8263(4) 0.3441(3) 0.60081(14) 0.0290(6) Uani 1 1 d . . . . .
C31 C 0.2931(4) 0.8798(3) 0.92393(16) 0.0248(7) Uani 1 1 d . . . . .
H31 H 0.370811 0.798346 0.926942 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4796(4) 0.8912(3) 0.82088(16) 0.0230(7) Uani 1 1 d . . . . .
C7 C 0.3823(4) 0.6753(3) 0.75226(15) 0.0222(6) Uani 1 1 d . . . . .
H7 H 0.351496 0.752101 0.782287 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3385(4) 0.9370(3) 0.85986(16) 0.0234(7) Uani 1 1 d . . . . .
C18 C 0.5987(4) 0.7847(3) 0.84177(15) 0.0215(6) Uani 1 1 d . . . . .
C14 C 0.7740(4) 0.5763(3) 0.83552(17) 0.0256(7) Uani 1 1 d . . . . .
H14 H 0.809911 0.491556 0.817828 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4913(4) 0.4600(3) 0.83395(15) 0.0233(7) Uani 1 1 d . . . . .
H1 H 0.415009 0.429691 0.816586 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5200(5) 0.9537(3) 0.76458(17) 0.0294(8) Uani 1 1 d . . . . .
C13 C 0.6438(4) 0.6565(3) 0.81855(15) 0.0215(6) Uani 1 1 d . . . . .
C6 C 0.4124(5) 0.5263(3) 0.90030(16) 0.0305(8) Uani 1 1 d . . . . .
H6A H 0.484624 0.553897 0.921166 0.037 Uiso 1 1 calc R U . . .
H6B H 0.332460 0.602761 0.894185 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8509(4) 0.6166(4) 0.87683(17) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.937342 0.559689 0.887786 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6127(4) 0.3402(3) 0.84363(17) 0.0283(7) Uani 1 1 d . . . . .
H2A H 0.665140 0.298267 0.801063 0.034 Uiso 1 1 calc R U . . .
H2B H 0.686373 0.363439 0.865373 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6781(4) 0.8221(3) 0.88409(16) 0.0275(7) Uani 1 1 d . . . . .
H17 H 0.646059 0.907288 0.901089 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8018(4) 0.7398(4) 0.90225(17) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.852207 0.767854 0.931823 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1437(4) 0.8498(4) 0.92991(19) 0.0332(8) Uani 1 1 d . . . . .
H32A H 0.063653 0.929349 0.933450 0.050 Uiso 1 1 calc R U . . .
H32B H 0.127529 0.801262 0.968623 0.050 Uiso 1 1 calc R U . . .
H32C H 0.143865 0.799716 0.891490 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2494(4) 0.6193(3) 0.75813(18) 0.0287(7) Uani 1 1 d . . . . .
H8A H 0.222245 0.595021 0.803227 0.034 Uiso 1 1 calc R U . . .
H8B H 0.276704 0.541938 0.729438 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4215(4) 0.7190(3) 0.68307(17) 0.0312(8) Uani 1 1 d . . . . .
H12A H 0.504686 0.758097 0.680520 0.037 Uiso 1 1 calc R U . . .
H12B H 0.454661 0.644482 0.652260 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2890(5) 0.9696(4) 0.98045(18) 0.0342(8) Uani 1 1 d . . . . .
H33A H 0.387095 0.984236 0.977603 0.051 Uiso 1 1 calc R U . . .
H33B H 0.262802 0.931030 1.021568 0.051 Uiso 1 1 calc R U . . .
H33C H 0.214528 1.050719 0.978193 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1157(5) 0.7180(4) 0.7390(2) 0.0363(9) Uani 1 1 d . . . . .
H9A H 0.031157 0.680583 0.741735 0.044 Uiso 1 1 calc R U . . .
H9B H 0.084289 0.792639 0.769691 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2365(4) 1.0409(3) 0.83962(17) 0.0293(7) Uani 1 1 d . . . . .
H23 H 0.139821 1.071178 0.865262 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6791(5) 0.9178(3) 0.72597(19) 0.0378(9) Uani 1 1 d . . . . .
H25 H 0.726208 0.826406 0.733004 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2867(5) 0.8159(4) 0.6639(2) 0.0385(9) Uani 1 1 d . . . . .
H11A H 0.259482 0.893964 0.692015 0.046 Uiso 1 1 calc R U . . .
H11B H 0.312953 0.839040 0.618558 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4143(5) 1.0567(3) 0.74644(18) 0.0368(9) Uani 1 1 d . . . . .
H21 H 0.440111 1.097736 0.707827 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5425(5) 0.2489(3) 0.88486(18) 0.0374(9) Uani 1 1 d . . . . .
H3A H 0.470570 0.224335 0.862560 0.045 Uiso 1 1 calc R U . . .
H3B H 0.620863 0.170937 0.890505 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2726(5) 1.1009(3) 0.78319(19) 0.0355(9) Uani 1 1 d . . . . .
C10 C 0.1548(5) 0.7605(4) 0.6707(2) 0.0408(10) Uani 1 1 d . . . . .
H10A H 0.067810 0.825303 0.660132 0.049 Uiso 1 1 calc R U . . .
H10B H 0.179044 0.687037 0.639676 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1644(6) 1.2148(4) 0.7608(2) 0.0509(12) Uani 1 1 d . . . . .
H28 H 0.217349 1.235432 0.718212 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7676(5) 0.9969(4) 0.7519(2) 0.0407(10) Uani 1 1 d . . . . .
H27A H 0.869252 0.974645 0.726816 0.061 Uiso 1 1 calc R U . . .
H27B H 0.770502 0.979393 0.797508 0.061 Uiso 1 1 calc R U . . .
H27C H 0.719789 1.087331 0.747992 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3457(6) 0.4361(4) 0.94397(18) 0.0417(10) Uani 1 1 d . . . . .
H5A H 0.264856 0.417136 0.925579 0.050 Uiso 1 1 calc R U . . .
H5B H 0.301917 0.478126 0.987305 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4631(6) 0.3115(4) 0.95091(19) 0.0479(12) Uani 1 1 d . . . . .
H4A H 0.536803 0.328903 0.974715 0.057 Uiso 1 1 calc R U . . .
H4B H 0.414482 0.252689 0.976300 0.057 Uiso 1 1 calc R U . . .
C38 C 0.8767(6) 0.2180(4) 0.6062(2) 0.0512(12) Uani 1 1 d . . . . .
H38 H 0.844242 0.181614 0.645447 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8685(5) 0.3944(4) 0.54542(18) 0.0377(9) Uani 1 1 d . . . . .
H34 H 0.834949 0.483820 0.541868 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9595(7) 0.3211(5) 0.4927(2) 0.0580(14) Uani 1 1 d . . . . .
H35 H 0.982975 0.358679 0.452702 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6902(6) 0.9338(4) 0.6534(2) 0.0517(13) Uani 1 1 d . . . . .
H26A H 0.655784 1.024293 0.644885 0.078 Uiso 1 1 calc R U . . .
H26B H 0.627949 0.888048 0.636909 0.078 Uiso 1 1 calc R U . . .
H26C H 0.793886 0.899528 0.631530 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1324(6) 1.3290(4) 0.8033(4) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.069516 1.318720 0.844290 0.122 Uiso 1 1 calc R U . . .
H29B H 0.080322 1.403439 0.782116 0.122 Uiso 1 1 calc R U . . .
H29C H 0.225893 1.340815 0.811796 0.122 Uiso 1 1 calc R U . . .
C37 C 0.9736(8) 0.1399(5) 0.5571(3) 0.076(2) Uani 1 1 d . . . . .
H37 H 1.010752 0.051497 0.562849 0.091 Uiso 1 1 calc R U . . .
C30 C 0.0320(9) 1.1884(5) 0.7476(5) 0.104(3) Uani 1 1 d . . . . .
H30A H 0.059894 1.116203 0.716216 0.155 Uiso 1 1 calc R U . . .
H30B H -0.028637 1.263230 0.729657 0.155 Uiso 1 1 calc R U . . .
H30C H -0.025313 1.167716 0.787786 0.155 Uiso 1 1 calc R U . . .
C36 C 1.0158(9) 0.1921(6) 0.4993(3) 0.089(3) Uani 1 1 d . . . . .
H36 H 1.082598 0.140193 0.464564 0.106 Uiso 1 1 calc R U . . .
Cl3A Cl 0.1998(5) 0.3791(3) 0.5991(2) 0.0499(7) Uani 0.699(2) 1 d D . P A 1
Cl4A Cl 0.3671(3) 0.1158(2) 0.57522(14) 0.0920(7) Uani 0.699(2) 1 d D . P A 1
C39A C 0.3684(9) 0.2734(6) 0.5623(3) 0.058(2) Uani 0.699(2) 1 d D . P A 1
H39A H 0.450568 0.290462 0.581363 0.069 Uiso 0.699(2) 1 calc R U P A 1
Cl5A Cl 0.4036(3) 0.2934(3) 0.47893(11) 0.0992(9) Uani 0.699(2) 1 d D . P A 1
Cl5B Cl 0.4805(8) 0.4095(7) 0.4945(3) 0.0992(9) Uani 0.301(2) 1 d D . P A 2
Cl4B Cl 0.4253(8) 0.1701(5) 0.5200(3) 0.0920(7) Uani 0.301(2) 1 d D . P A 2
Cl3B Cl 0.2225(13) 0.4014(10) 0.5911(6) 0.0499(7) Uani 0.301(2) 1 d D . P A 2
C39B C 0.408(3) 0.3202(12) 0.5535(6) 0.058(2) Uani 0.301(2) 1 d D . P A 2
H39B H 0.471097 0.307729 0.587763 0.069 Uiso 0.301(2) 1 calc R U P A 2


_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 Cl2 2.2877(8) . ?
Pd1 P1 2.2639(8) . ?
Pd1 Cl1 2.3024(8) . ?
Pd1 N1 2.120(3) . ?
P1 C7 1.845(3) . ?
P1 C1 1.850(3) . ?
P1 C13 1.837(3) . ?
N1 C38 1.344(5) . ?
N1 C34 1.327(5) . ?
C31 H31 1.0000 . ?
C31 C24 1.521(5) . ?
C31 C32 1.527(5) . ?
C31 C33 1.537(5) . ?
C19 C24 1.401(5) . ?
C19 C18 1.511(5) . ?
C19 C20 1.407(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(5) . ?
C7 C12 1.540(5) . ?
C24 C23 1.398(5) . ?
C18 C13 1.415(4) . ?
C18 C17 1.396(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.411(5) . ?
C14 C15 1.377(5) . ?
C1 H1 1.0000 . ?
C1 C6 1.542(4) . ?
C1 C2 1.532(5) . ?
C20 C25 1.528(5) . ?
C20 C21 1.392(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.529(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.538(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(5) . ?
C25 H25 1.0000 . ?
C25 C27 1.526(6) . ?
C25 C26 1.523(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.520(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(5) . ?
C22 C28 1.516(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.472(7) . ?
C28 C30 1.440(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.533(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.374(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.378(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36 0.9500 . ?
Cl3A C39A 1.749(7) . ?
Cl4A C39A 1.748(7) . ?
C39A H39A 1.0000 . ?
C39A Cl5A 1.747(6) . ?
Cl5B Cl5B 2.136(15) 2_666 ?
Cl5B C39B 1.732(9) . ?
Cl4B C39B 1.750(9) . ?
Cl3B C39B 1.78(2) . ?
C39B H39B 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
Cl2 Pd1 Cl1 176.66(3) . . ?
P1 Pd1 Cl2 93.19(3) . . ?
P1 Pd1 Cl1 89.25(3) . . ?
N1 Pd1 Cl2 89.17(8) . . ?
N1 Pd1 P1 177.63(8) . . ?
N1 Pd1 Cl1 88.40(9) . . ?
C7 P1 Pd1 109.80(11) . . ?
C7 P1 C1 106.94(16) . . ?
C1 P1 Pd1 110.30(10) . . ?
C13 P1 Pd1 115.67(11) . . ?
C13 P1 C7 110.36(15) . . ?
C13 P1 C1 103.28(15) . . ?
C38 N1 Pd1 118.0(3) . . ?
C34 N1 Pd1 123.0(3) . . ?
C34 N1 C38 118.8(3) . . ?
C24 C31 H31 107.9 . . ?
C24 C31 C32 113.0(3) . . ?
C24 C31 C33 109.8(3) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.1(3) . . ?
C33 C31 H31 107.9 . . ?
C24 C19 C18 121.4(3) . . ?
C24 C19 C20 120.4(3) . . ?
C20 C19 C18 117.8(3) . . ?
P1 C7 H7 107.6 . . ?
C8 C7 P1 115.0(2) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C12 110.4(3) . . ?
C12 C7 P1 108.4(2) . . ?
C12 C7 H7 107.6 . . ?
C19 C24 C31 122.6(3) . . ?
C23 C24 C31 118.8(3) . . ?
C23 C24 C19 118.6(3) . . ?
C13 C18 C19 126.5(3) . . ?
C17 C18 C19 114.9(3) . . ?
C17 C18 C13 118.4(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C13 122.3(3) . . ?
P1 C1 H1 105.9 . . ?
C6 C1 P1 113.8(2) . . ?
C6 C1 H1 105.9 . . ?
C2 C1 P1 115.1(2) . . ?
C2 C1 H1 105.9 . . ?
C2 C1 C6 109.5(3) . . ?
C19 C20 C25 121.8(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C25 119.3(3) . . ?
C18 C13 P1 130.6(3) . . ?
C14 C13 P1 111.5(2) . . ?
C14 C13 C18 117.7(3) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 C1 110.5(3) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.6(3) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17 118.7 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.8(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C7 111.1(3) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.2(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C20 C25 H25 107.9 . . ?
C27 C25 C20 109.4(3) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 C20 114.4(4) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.1(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C12 110.5(3) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.4(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 C28 122.7(4) . . ?
C21 C22 C28 118.7(4) . . ?
C9 C10 C11 111.1(3) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C22 C28 H28 105.6 . . ?
C29 C28 C22 112.7(4) . . ?
C29 C28 H28 105.6 . . ?
C30 C28 C22 113.6(4) . . ?
C30 C28 H28 105.6 . . ?
C30 C28 C29 113.0(5) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.7(4) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C3 C4 C5 111.1(3) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C38 H38 118.8 . . ?
N1 C38 C37 122.3(4) . . ?
C37 C38 H38 118.8 . . ?
N1 C34 H34 118.9 . . ?
N1 C34 C35 122.2(4) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.7(5) . . ?
C36 C35 H35 120.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C37 H37 120.6 . . ?
C38 C37 C36 118.8(5) . . ?
C36 C37 H37 120.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
Cl3A C39A H39A 108.7 . . ?
Cl4A C39A Cl3A 111.2(4) . . ?
Cl4A C39A H39A 108.7 . . ?
Cl5A C39A Cl3A 110.9(4) . . ?
Cl5A C39A Cl4A 108.5(4) . . ?
Cl5A C39A H39A 108.7 . . ?
C39B Cl5B Cl5B 128.5(6) . 2_666 ?
Cl5B C39B Cl4B 109.2(7) . . ?
Cl5B C39B Cl3B 111.5(10) . . ?
Cl5B C39B H39B 107.5 . . ?
Cl4B C39B Cl3B 113.3(11) . . ?
Cl4B C39B H39B 107.5 . . ?
Cl3B C39B H39B 107.5 . . ?

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 P1 C7 C8 90.8(2) . . . . ?
Pd1 P1 C7 C12 -33.3(2) . . . . ?
Pd1 P1 C1 C6 171.3(2) . . . . ?
Pd1 P1 C1 C2 43.8(3) . . . . ?
Pd1 P1 C13 C18 130.6(3) . . . . ?
Pd1 P1 C13 C14 -54.7(3) . . . . ?
Pd1 N1 C38 C37 -173.4(5) . . . . ?
Pd1 N1 C34 C35 176.5(4) . . . . ?
P1 C7 C8 C9 -179.9(2) . . . . ?
P1 C7 C12 C11 -176.4(3) . . . . ?
P1 C1 C6 C5 171.6(3) . . . . ?
P1 C1 C2 C3 -169.8(2) . . . . ?
N1 C38 C37 C36 -2.6(11) . . . . ?
N1 C34 C35 C36 -4.1(8) . . . . ?
C31 C24 C23 C22 177.3(3) . . . . ?
C19 C24 C23 C22 -1.5(5) . . . . ?
C19 C18 C13 P1 -16.5(5) . . . . ?
C19 C18 C13 C14 169.1(3) . . . . ?
C19 C18 C17 C16 -172.4(3) . . . . ?
C19 C20 C25 C27 -89.8(4) . . . . ?
C19 C20 C25 C26 147.5(3) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C7 P1 C1 C6 -69.4(3) . . . . ?
C7 P1 C1 C2 163.1(2) . . . . ?
C7 P1 C13 C18 5.2(4) . . . . ?
C7 P1 C13 C14 179.9(2) . . . . ?
C7 C8 C9 C10 57.6(4) . . . . ?
C7 C12 C11 C10 -56.2(4) . . . . ?
C24 C19 C18 C13 103.6(4) . . . . ?
C24 C19 C18 C17 -82.2(4) . . . . ?
C24 C19 C20 C25 171.6(3) . . . . ?
C24 C19 C20 C21 -3.8(5) . . . . ?
C24 C23 C22 C21 -0.5(6) . . . . ?
C24 C23 C22 C28 -179.2(4) . . . . ?
C18 C19 C24 C31 -2.6(5) . . . . ?
C18 C19 C24 C23 176.1(3) . . . . ?
C18 C19 C20 C25 -1.1(5) . . . . ?
C18 C19 C20 C21 -176.5(3) . . . . ?
C18 C17 C16 C15 1.2(6) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C1 P1 C7 C8 -28.8(3) . . . . ?
C1 P1 C7 C12 -152.9(2) . . . . ?
C1 P1 C13 C18 -108.8(3) . . . . ?
C1 P1 C13 C14 65.9(3) . . . . ?
C1 C6 C5 C4 54.9(5) . . . . ?
C1 C2 C3 C4 -60.1(4) . . . . ?
C20 C19 C24 C31 -175.0(3) . . . . ?
C20 C19 C24 C23 3.7(5) . . . . ?
C20 C19 C18 C13 -83.8(4) . . . . ?
C20 C19 C18 C17 90.4(4) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C20 C21 C22 C28 179.1(4) . . . . ?
C13 P1 C7 C8 -140.5(2) . . . . ?
C13 P1 C7 C12 95.4(2) . . . . ?
C13 P1 C1 C6 47.1(3) . . . . ?
C13 P1 C1 C2 -80.4(3) . . . . ?
C13 C18 C17 C16 2.3(5) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C6 C1 C2 C3 60.6(4) . . . . ?
C6 C5 C4 C3 -54.3(5) . . . . ?
C15 C14 C13 P1 -170.9(3) . . . . ?
C15 C14 C13 C18 4.5(5) . . . . ?
C2 C1 C6 C5 -58.0(4) . . . . ?
C2 C3 C4 C5 56.6(5) . . . . ?
C17 C18 C13 P1 169.4(3) . . . . ?
C17 C18 C13 C14 -5.0(5) . . . . ?
C32 C31 C24 C19 -130.5(3) . . . . ?
C32 C31 C24 C23 50.8(4) . . . . ?
C8 C7 C12 C11 56.8(4) . . . . ?
C8 C9 C10 C11 -57.7(4) . . . . ?
C12 C7 C8 C9 -56.8(4) . . . . ?
C12 C11 C10 C9 56.6(4) . . . . ?
C33 C31 C24 C19 106.2(4) . . . . ?
C33 C31 C24 C23 -72.5(4) . . . . ?
C23 C22 C28 C29 68.1(7) . . . . ?
C23 C22 C28 C30 -62.0(7) . . . . ?
C25 C20 C21 C22 -173.8(4) . . . . ?
C21 C20 C25 C27 85.5(4) . . . . ?
C21 C20 C25 C26 -37.1(5) . . . . ?
C21 C22 C28 C29 -110.6(5) . . . . ?
C21 C22 C28 C30 119.4(6) . . . . ?
C38 N1 C34 C35 1.6(7) . . . . ?
C38 C37 C36 C35 0.0(12) . . . . ?
C34 N1 C38 C37 1.8(8) . . . . ?
C34 C35 C36 C37 3.1(11) . . . . ?
Cl5B Cl5B C39B Cl4B -171.5(8) 2_666 . . . ?
Cl5B Cl5B C39B Cl3B 62.5(16) 2_666 . . . ?

_olex2_date_sample_data_collection 2020-03-16
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id VL143
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.676
_oxdiff_exptl_absorpt_empirical_full_min 0.241
####################################################################### 
# 
# 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_lyx_090_a
_database_code_depnum_ccdc_archive 'CCDC 2221475'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H86 Cl4 O4 P2 Pd2'
_chemical_formula_sum            'C60 H86 Cl4 O4 P2 Pd2'
_chemical_formula_weight         1287.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H86 Cl4 O4 P2 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.8194(3)
_cell_length_b                   16.4376(4)
_cell_length_c                   18.6502(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.314(2)
_cell_angle_gamma                90
_cell_volume                     2997.34(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.4530
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    7.326
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 6 -7 0.0295
4 -2 -10 0.0257
-4 -4 8 0.0100
-4 -2 -8 0.0131
-5 -3 9 0.0033
6 3 -3 0.0191
-2 10 3 0.0757

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'CDCl3/Hexane slow vapour diffudion'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.029
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
4.2528 6.0118 -6.6135 -0.2236 -0.2347 0.9460
4.1699 -1.8841 -9.6060 0.3127 0.3311 0.8903
-4.4814 -4.4614 7.7206 0.1075 0.1122 -0.9879
-4.0046 -1.7070 -8.4714 -0.3832 0.9236 -0.0090
-4.5372 -2.9477 8.5844 0.0042 -0.0080 -1.0000
5.9510 3.4059 -3.0026 0.1935 -0.4683 0.8621
-2.0109 9.8989 2.7532 -0.8746 -0.4754 -0.0956

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.981
_diffrn_reflns_theta_min         3.591
_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 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    4.50    --  -41.68 -38.00 -60.00   99
  2  ω    -87.00  -6.00   1.00    4.50    --  -41.68 125.00  90.00   81
  3  ω   -116.00 -17.00   1.00    4.50    --  -41.68 -38.00  30.00   99
  4  ω     30.00 134.00   1.00   14.00    --  106.01 -30.00  60.00  104
  5  ω     33.00 132.00   1.00   14.00    --  106.01 -45.00-180.00   99
  6  ω     34.00 135.00   1.00   14.00    --  106.01 -61.00  90.00  101
  7  ω     30.00 139.00   1.00   14.00    --  106.01 -77.00 -30.00  109
  8  ω    103.00 178.00   1.00   14.00    --  106.01  77.00 -90.00   75
  9  ω     97.00 178.00   1.00   14.00    --  106.01 125.00 150.00   81
 10  ω   -115.00 -14.00   1.00    4.50    --  -41.68 -57.00-180.00  101
 11  ω    -87.00  -6.00   1.00    4.50    --  -41.68 125.00 -60.00   81
 12  ω     53.00 178.00   1.00   14.00    --  106.01  15.00-120.00  125
 13  ω     78.00 178.00   1.00   14.00    --  106.01  30.00   0.00  100
 14  ω     33.00 112.00   1.00   14.00    --  106.01-125.00 -60.00   79
 15  ω     53.00 178.00   1.00   14.00    --  106.01  15.00 120.00  125
 16  ω   -115.00 -14.00   1.00    4.50    --  -41.68 -57.00-120.00  101
;
_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      0.0862368000
_diffrn_orient_matrix_UB_12      -0.0763535000
_diffrn_orient_matrix_UB_13      0.0198546000
_diffrn_orient_matrix_UB_21      -0.0819448000
_diffrn_orient_matrix_UB_22      -0.0478010000
_diffrn_orient_matrix_UB_23      -0.0606597000
_diffrn_orient_matrix_UB_31      0.1032255000
_diffrn_orient_matrix_UB_32      0.0260529000
_diffrn_orient_matrix_UB_33      -0.0529799000
_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                4502
_reflns_number_total             6074
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.005
_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)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1086
_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. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
3. Others
 Sof(H3B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(H2BC)=1-FVAR(1)
 Sof(H3A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C19(H19), C3(H3A), C3(H3B), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C29(H29A,H29B), C26(H26A,H26B), C20(H20A,H20B), C28(H28A,
 H28B), C27(H27A,H27B), C23(H23A,H23B), C21(H21A,H21B), C24(H24A,H24B),
 C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C11(H11), C7(H7), C12(H12), C5(H5), C6(H6)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,
 H2AC), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC)
;
_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 0.61227(3) 0.92360(2) 0.53522(2) 0.02593(10) Uani 1 1 d . . . . .
P1 P 0.73830(10) 0.82224(5) 0.49573(5) 0.0216(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53639(12) 0.97205(6) 0.42202(5) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67658(15) 0.88225(8) 0.64979(5) 0.0482(3) Uani 1 1 d . . . . .
O2 O 0.4742(3) 0.79760(17) 0.30295(16) 0.0324(7) Uani 1 1 d . . . . .
O1 O 0.8517(3) 0.63167(18) 0.36376(17) 0.0360(7) Uani 1 1 d . . . . .
C25 C 0.9073(4) 0.8094(2) 0.5469(2) 0.0245(8) Uani 1 1 d . . . . .
H25 H 0.887740 0.790715 0.595944 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9965(5) 0.8858(2) 0.5592(2) 0.0305(9) Uani 1 1 d . . . . .
H30A H 1.026064 0.904926 0.512772 0.037 Uiso 1 1 calc R U . . .
H30B H 0.942825 0.929788 0.579510 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8512(4) 0.9083(2) 0.3936(2) 0.0251(8) Uani 1 1 d . . . . .
H14 H 0.864295 0.945101 0.432903 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7759(4) 0.8364(2) 0.4017(2) 0.0224(8) Uani 1 1 d . . . . .
C13 C 0.9066(4) 0.9267(2) 0.3302(2) 0.0282(9) Uani 1 1 d . . . . .
H13 H 0.959077 0.974770 0.326441 0.034 Uiso 1 1 calc R U . . .
C29 C 1.1221(5) 0.8662(3) 0.6113(2) 0.0308(9) Uani 1 1 d . . . . .
H29A H 1.180994 0.914962 0.617767 0.037 Uiso 1 1 calc R U . . .
H29B H 1.092340 0.851139 0.658820 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7480(4) 0.7857(2) 0.3420(2) 0.0251(8) Uani 1 1 d . . . . .
C26 C 0.9889(5) 0.7405(2) 0.5161(2) 0.0297(9) Uani 1 1 d . . . . .
H26A H 1.018928 0.757111 0.468990 0.036 Uiso 1 1 calc R U . . .
H26B H 0.930618 0.691551 0.508489 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6527(4) 0.7232(2) 0.5047(2) 0.0239(8) Uani 1 1 d . . . . .
H19 H 0.686386 0.686083 0.467731 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5200(5) 0.7193(3) 0.3101(2) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.6583(4) 0.7119(2) 0.3350(2) 0.0258(8) Uani 1 1 d . . . . .
C11 C 0.8048(5) 0.8062(2) 0.2781(2) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.787478 0.771877 0.237269 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4993(4) 0.7328(3) 0.4864(2) 0.0289(9) Uani 1 1 d . . . . .
H20A H 0.481662 0.761186 0.439710 0.035 Uiso 1 1 calc R U . . .
H20B H 0.460734 0.766156 0.523828 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7148(5) 0.6337(2) 0.3403(2) 0.0300(9) Uani 1 1 d . . . . .
C28 C 1.2031(5) 0.7966(3) 0.5828(2) 0.0329(10) Uani 1 1 d . . . . .
H28A H 1.281774 0.783667 0.618020 0.039 Uiso 1 1 calc R U . . .
H28B H 1.239463 0.813511 0.537276 0.039 Uiso 1 1 calc R U . . .
C27 C 1.1150(5) 0.7208(3) 0.5691(2) 0.0341(10) Uani 1 1 d . . . . .
H27A H 1.084550 0.701026 0.615198 0.041 Uiso 1 1 calc R U . . .
H27B H 1.169495 0.677223 0.548856 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4403(5) 0.6514(3) 0.2931(2) 0.0346(10) Uani 1 1 d . . . . .
H7 H 0.345971 0.657031 0.277259 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8850(5) 0.8745(3) 0.2724(2) 0.0309(9) Uani 1 1 d . . . . .
H12 H 0.924922 0.885538 0.228986 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6366(5) 0.5651(2) 0.3237(2) 0.0350(10) Uani 1 1 d . . . . .
H5 H 0.675663 0.512267 0.328649 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6111(5) 0.5975(3) 0.5741(2) 0.0389(11) Uani 1 1 d . . . . .
H23A H 0.652692 0.563336 0.538216 0.047 Uiso 1 1 calc R U . . .
H23B H 0.627088 0.570420 0.621519 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4298(5) 0.6496(3) 0.4821(2) 0.0350(10) Uani 1 1 d . . . . .
H21A H 0.464440 0.617339 0.442808 0.042 Uiso 1 1 calc R U . . .
H21B H 0.329917 0.656617 0.471133 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6806(5) 0.6808(3) 0.5778(2) 0.0336(10) Uani 1 1 d . . . . .
H24A H 0.780374 0.674237 0.589694 0.040 Uiso 1 1 calc R U . . .
H24B H 0.644363 0.714190 0.615955 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4997(5) 0.5753(3) 0.2997(2) 0.0358(10) Uani 1 1 d . . . . .
H6 H 0.445393 0.528617 0.287360 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4583(5) 0.6041(3) 0.5535(2) 0.0397(11) Uani 1 1 d . . . . .
H22A H 0.414772 0.633299 0.591779 0.048 Uiso 1 1 calc R U . . .
H22B H 0.417992 0.548891 0.548949 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9303(6) 0.5606(3) 0.3504(3) 0.0479(13) Uani 1 1 d . . . . .
H3A H 0.895930 0.528656 0.306844 0.058 Uiso 0.524(7) 1 calc R U P A 1
H3B H 0.886096 0.512086 0.370836 0.058 Uiso 0.476(7) 1 calc R U P A 2
C16 C 0.3314(6) 0.8126(3) 0.2807(3) 0.0480(13) Uani 1 1 d . . . . .
H16 H 0.299200 0.774144 0.241165 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3265(8) 0.8988(3) 0.2523(3) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.362617 0.935996 0.290485 0.102 Uiso 1 1 calc R U . . .
H18B H 0.231627 0.913402 0.236654 0.102 Uiso 1 1 calc R U . . .
H18C H 0.382002 0.902734 0.211428 0.102 Uiso 1 1 calc R U . . .
C17 C 0.2455(6) 0.8017(4) 0.3435(3) 0.0652(17) Uani 1 1 d . . . . .
H17A H 0.256971 0.746279 0.362390 0.098 Uiso 1 1 calc R U . . .
H17B H 0.149058 0.811170 0.327268 0.098 Uiso 1 1 calc R U . . .
H17C H 0.275109 0.840796 0.381523 0.098 Uiso 1 1 calc R U . . .
C1A C 1.0863(12) 0.5924(7) 0.3508(7) 0.045(2) Uani 0.524(7) 1 d . . P A 1
H1AA H 1.096985 0.621974 0.306018 0.068 Uiso 0.524(7) 1 calc R U P A 1
H1AB H 1.148726 0.545802 0.354585 0.068 Uiso 0.524(7) 1 calc R U P A 1
H1AC H 1.107539 0.628762 0.391952 0.068 Uiso 0.524(7) 1 calc R U P A 1
C2A C 0.9355(12) 0.5120(7) 0.4243(6) 0.057(2) Uani 0.524(7) 1 d . . P A 1
H2AA H 0.977807 0.546026 0.463300 0.085 Uiso 0.524(7) 1 calc R U P A 1
H2AB H 0.989425 0.462226 0.420613 0.085 Uiso 0.524(7) 1 calc R U P A 1
H2AC H 0.842292 0.497621 0.434423 0.085 Uiso 0.524(7) 1 calc R U P A 1
C1B C 1.0605(13) 0.5691(8) 0.3843(7) 0.045(2) Uani 0.476(7) 1 d . . P A 2
H1BA H 1.102784 0.618294 0.366601 0.068 Uiso 0.476(7) 1 calc R U P A 2
H1BB H 1.115515 0.521529 0.373927 0.068 Uiso 0.476(7) 1 calc R U P A 2
H1BC H 1.055619 0.573551 0.436388 0.068 Uiso 0.476(7) 1 calc R U P A 2
C2B C 0.9162(13) 0.5536(8) 0.2640(7) 0.057(2) Uani 0.476(7) 1 d . . P A 2
H2BA H 0.969960 0.596710 0.243779 0.085 Uiso 0.476(7) 1 calc R U P A 2
H2BB H 0.819839 0.559340 0.245656 0.085 Uiso 0.476(7) 1 calc R U P A 2
H2BC H 0.950056 0.500404 0.249837 0.085 Uiso 0.476(7) 1 calc R U P A 2


_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 P1 2.2403(10) . ?
Pd1 Cl1 2.3142(9) . ?
Pd1 Cl1 2.4339(10) 3_676 ?
Pd1 Cl2 2.2751(10) . ?
P1 C25 1.848(4) . ?
P1 C15 1.841(4) . ?
P1 C19 1.847(4) . ?
O2 C8 1.365(5) . ?
O2 C16 1.446(6) . ?
O1 C4 1.375(6) . ?
O1 C3 1.435(5) . ?
C25 H25 1.0000 . ?
C25 C30 1.537(5) . ?
C25 C26 1.530(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.531(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(5) . ?
C14 C13 1.379(6) . ?
C15 C10 1.397(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.518(6) . ?
C10 C9 1.497(5) . ?
C10 C11 1.404(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.521(6) . ?
C19 C24 1.533(5) . ?
C8 C9 1.399(6) . ?
C8 C7 1.383(6) . ?
C9 C4 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(6) . ?
C4 C5 1.383(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.525(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.382(7) . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(6) . ?
C23 C22 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C6 H6 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C3 H3A 1.0000 . ?
C3 H3B 1.0000 . ?
C3 C1A 1.617(13) . ?
C3 C2A 1.589(12) . ?
C3 C1B 1.379(14) . ?
C3 C2B 1.610(13) . ?
C16 H16 1.0000 . ?
C16 C18 1.512(8) . ?
C16 C17 1.515(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 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
P1 Pd1 Cl1 95.57(4) . . ?
P1 Pd1 Cl1 176.49(4) . 3_676 ?
P1 Pd1 Cl2 88.44(4) . . ?
Cl1 Pd1 Cl1 84.50(4) . 3_676 ?
Cl2 Pd1 Cl1 175.96(4) . . ?
Cl2 Pd1 Cl1 91.47(4) . 3_676 ?
C25 P1 Pd1 114.35(13) . . ?
C15 P1 Pd1 112.63(12) . . ?
C15 P1 C25 104.90(19) . . ?
C15 P1 C19 109.33(17) . . ?
C19 P1 Pd1 110.84(14) . . ?
C19 P1 C25 104.28(17) . . ?
Pd1 Cl1 Pd1 95.50(4) . 3_676 ?
C8 O2 C16 119.3(4) . . ?
C4 O1 C3 119.4(4) . . ?
P1 C25 H25 105.6 . . ?
C30 C25 P1 117.1(3) . . ?
C30 C25 H25 105.6 . . ?
C26 C25 P1 111.6(3) . . ?
C26 C25 H25 105.6 . . ?
C26 C25 C30 110.5(4) . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 C25 109.7(3) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C14 C15 P1 111.2(3) . . ?
C10 C15 P1 129.9(3) . . ?
C10 C15 C14 118.8(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C28 C29 C30 110.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C15 C10 C9 128.6(4) . . ?
C15 C10 C11 118.0(4) . . ?
C11 C10 C9 113.4(3) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.3(3) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
P1 C19 H19 107.0 . . ?
C20 C19 P1 109.8(3) . . ?
C20 C19 H19 107.0 . . ?
C20 C19 C24 109.8(4) . . ?
C24 C19 P1 115.8(3) . . ?
C24 C19 H19 107.0 . . ?
O2 C8 C9 114.5(4) . . ?
O2 C8 C7 124.3(4) . . ?
C7 C8 C9 121.1(4) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 C4 118.0(4) . . ?
C4 C9 C10 120.8(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(4) . . ?
C12 C11 H11 118.9 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.4(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
O1 C4 C9 114.4(4) . . ?
O1 C4 C5 123.9(4) . . ?
C5 C4 C9 121.7(4) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C29 C28 C27 111.5(4) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 C26 110.1(3) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 112.0(4) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.3(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C19 C24 H24A 109.9 . . ?
C19 C24 H24B 109.9 . . ?
C23 C24 C19 108.9(3) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C23 C22 C21 110.6(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O1 C3 H3A 114.9 . . ?
O1 C3 H3B 108.9 . . ?
O1 C3 C1A 105.1(5) . . ?
O1 C3 C2A 103.5(5) . . ?
O1 C3 C2B 103.5(6) . . ?
C1A C3 H3A 114.9 . . ?
C2A C3 H3A 114.9 . . ?
C2A C3 C1A 101.9(7) . . ?
C1B C3 O1 109.2(6) . . ?
C1B C3 H3B 108.9 . . ?
C1B C3 C2B 117.2(8) . . ?
C2B C3 H3B 108.9 . . ?
O2 C16 H16 109.6 . . ?
O2 C16 C18 105.0(5) . . ?
O2 C16 C17 110.6(4) . . ?
C18 C16 H16 109.6 . . ?
C18 C16 C17 112.3(6) . . ?
C17 C16 H16 109.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C1A H1AA 109.5 . . ?
C3 C1A H1AB 109.5 . . ?
C3 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3 C2A H2AA 109.5 . . ?
C3 C2A H2AB 109.5 . . ?
C3 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3 C1B H1BA 109.5 . . ?
C3 C1B H1BB 109.5 . . ?
C3 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3 C2B H2BA 109.5 . . ?
C3 C2B H2BB 109.5 . . ?
C3 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 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 P1 C25 C30 -50.1(3) . . . . ?
Pd1 P1 C25 C26 -178.7(2) . . . . ?
Pd1 P1 C15 C14 61.1(3) . . . . ?
Pd1 P1 C15 C10 -123.0(4) . . . . ?
Pd1 P1 C19 C20 38.4(3) . . . . ?
Pd1 P1 C19 C24 -86.6(3) . . . . ?
P1 C25 C30 C29 171.9(3) . . . . ?
P1 C25 C26 C27 -168.6(3) . . . . ?
P1 C15 C10 C9 11.6(7) . . . . ?
P1 C15 C10 C11 -171.3(3) . . . . ?
P1 C19 C20 C21 171.2(3) . . . . ?
P1 C19 C24 C23 -175.8(3) . . . . ?
O2 C8 C9 C10 -8.3(5) . . . . ?
O2 C8 C9 C4 -176.8(4) . . . . ?
O2 C8 C7 C6 177.2(4) . . . . ?
O1 C4 C5 C6 -179.2(4) . . . . ?
C25 P1 C15 C14 -63.9(3) . . . . ?
C25 P1 C15 C10 112.1(4) . . . . ?
C25 P1 C19 C20 161.9(3) . . . . ?
C25 P1 C19 C24 37.0(4) . . . . ?
C25 C30 C29 C28 57.2(5) . . . . ?
C25 C26 C27 C28 -57.8(5) . . . . ?
C30 C25 C26 C27 59.3(5) . . . . ?
C30 C29 C28 C27 -57.0(5) . . . . ?
C14 C15 C10 C9 -172.7(4) . . . . ?
C14 C15 C10 C11 4.3(6) . . . . ?
C14 C13 C12 C11 2.0(6) . . . . ?
C15 P1 C25 C30 73.8(3) . . . . ?
C15 P1 C25 C26 -54.9(3) . . . . ?
C15 P1 C19 C20 -86.3(3) . . . . ?
C15 P1 C19 C24 148.7(3) . . . . ?
C15 C14 C13 C12 1.7(6) . . . . ?
C15 C10 C9 C8 91.0(5) . . . . ?
C15 C10 C9 C4 -100.8(5) . . . . ?
C15 C10 C11 C12 -0.7(6) . . . . ?
C13 C14 C15 P1 171.5(3) . . . . ?
C13 C14 C15 C10 -4.9(6) . . . . ?
C29 C28 C27 C26 57.1(5) . . . . ?
C10 C9 C4 O1 10.2(6) . . . . ?
C10 C9 C4 C5 -170.5(4) . . . . ?
C10 C11 C12 C13 -2.5(7) . . . . ?
C26 C25 C30 C29 -59.0(4) . . . . ?
C19 P1 C25 C30 -171.3(3) . . . . ?
C19 P1 C25 C26 60.1(3) . . . . ?
C19 P1 C15 C14 -175.2(3) . . . . ?
C19 P1 C15 C10 0.7(4) . . . . ?
C19 C20 C21 C22 58.2(5) . . . . ?
C8 O2 C16 C18 -159.7(4) . . . . ?
C8 O2 C16 C17 78.9(5) . . . . ?
C8 C9 C4 O1 178.7(4) . . . . ?
C8 C9 C4 C5 -2.0(6) . . . . ?
C8 C7 C6 C5 1.0(7) . . . . ?
C9 C10 C11 C12 176.7(4) . . . . ?
C9 C8 C7 C6 -1.4(6) . . . . ?
C9 C4 C5 C6 1.6(7) . . . . ?
C11 C10 C9 C8 -86.2(5) . . . . ?
C11 C10 C9 C4 82.1(5) . . . . ?
C20 C19 C24 C23 59.2(5) . . . . ?
C20 C21 C22 C23 -55.4(5) . . . . ?
C4 O1 C3 C1A 155.0(6) . . . . ?
C4 O1 C3 C2A -98.5(6) . . . . ?
C4 O1 C3 C1B -174.5(7) . . . . ?
C4 O1 C3 C2B 60.0(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C7 C8 C9 C10 170.4(4) . . . . ?
C7 C8 C9 C4 1.9(6) . . . . ?
C24 C19 C20 C21 -60.4(4) . . . . ?
C24 C23 C22 C21 56.0(5) . . . . ?
C22 C23 C24 C19 -57.6(5) . . . . ?
C3 O1 C4 C9 -160.7(4) . . . . ?
C3 O1 C4 C5 20.1(6) . . . . ?
C16 O2 C8 C9 -177.2(4) . . . . ?
C16 O2 C8 C7 4.1(6) . . . . ?

_olex2_date_sample_data_collection 2020-11-29
_olex2_exptl_crystal_mounting_method 'mouted on a litholoop'
_olex2_submission_original_sample_id CAZ_LXY090A
_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 2.437
_oxdiff_exptl_absorpt_empirical_full_min 0.515
####################################################################### 
# 
# 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 
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data_vl203
_database_code_depnum_ccdc_archive 'CCDC 2221474'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        VL203
_chemical_formula_moiety         'C31 H39 Cl3 N O2 P Pd'
_chemical_formula_sum            'C31 H39 Cl3 N O2 P Pd'
_chemical_formula_weight         701.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H39 Cl3 N O2 P Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.74090(10)
_cell_length_b                   16.5403(2)
_cell_length_c                   21.5878(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3121.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13582
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.4940
_cell_measurement_theta_min      3.3360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 8 9 0.0327
5 -3 7 0.0699
-1 -8 -9 0.0301
1 3 13 0.0345
-4 -7 1 0.0487
-1 -2 -14 0.0464
4 5 -8 0.0534
-2 10 3 0.0704
-3 -4 11 0.0460
-4 5 -6 0.1034

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.068
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
1.7597 7.5480 8.9794 -0.0689 -0.2842 0.9563
4.6057 -3.1219 7.0919 0.1811 0.7584 0.6262
-1.3932 -8.0605 -8.6044 0.0874 0.3619 -0.9281
1.1883 2.9735 13.1490 0.4246 -0.1008 0.8997
-4.4217 -6.7117 0.6649 0.7134 -0.1715 -0.6795
-0.6863 -2.2448 -13.6049 -0.5232 0.1244 -0.8431
3.8182 5.1541 -7.8851 -0.9541 0.2287 0.1933
-1.8246 9.8295 3.3715 -0.2066 -0.8648 0.4577
-3.1265 -3.8610 10.5519 0.9706 -0.2324 0.0620
-4.4950 4.9895 -5.5280 -0.2074 -0.8677 -0.4517

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.850
_diffrn_reflns_theta_min         3.366
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-180.00   81
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00   0.00   81
  3  ω     27.00  98.00   1.00    1.00    --   41.68-125.00-150.00   71
  4  ω     80.00 178.00   1.00    2.00    --  106.01  45.00   0.00   98
  5  ω     30.00 139.00   1.00    2.00    --  106.01 -77.00   0.00  109
  6  ω    103.00 178.00   1.00    2.00    --  106.01  77.00  90.00   75
  7  ω     80.00 178.00   1.00    2.00    --  106.01  45.00-120.00   98
  8  ω    103.00 178.00   1.00    2.00    --  106.01  77.00-150.00   75
  9  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-150.00  101
 10  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -30.00  101
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.68 -61.00 104.00  101
 12  ω     77.00 178.00   1.00    2.00    --  106.01  61.00 -60.00  101
 13  ω     78.00 178.00   1.00    2.00    --  106.01  30.00-180.00  100
 14  ω     80.00 178.00   1.00    2.00    --  106.01  45.00  60.00   98
 15  ω     33.00  58.00   1.00    2.00    --  106.01-125.00-120.00   25
 16  ω     33.00 112.00   1.00    2.00    --  106.01-125.00 -60.00   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      -0.0743748000
_diffrn_orient_matrix_UB_12      -0.0522542000
_diffrn_orient_matrix_UB_13      0.0508308000
_diffrn_orient_matrix_UB_21      0.1315145000
_diffrn_orient_matrix_UB_22      -0.0616412000
_diffrn_orient_matrix_UB_23      -0.0056084000
_diffrn_orient_matrix_UB_31      0.0907829000
_diffrn_orient_matrix_UB_32      0.0463562000
_diffrn_orient_matrix_UB_33      0.0497401000
_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         0.757
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5895
_reflns_number_total             6239
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.036
_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)+(0.0271P)²+0.4220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C22(H22A,H22B), C25(H25A,H25B), C24(H24A,H24B), C23(H23A,
 H23B), C19(H19A,H19B), C20(H20A,H20B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C31(H31), C30(H30), C6(H6), C29(H29), C27(H27),
 C11(H11), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.38828(3) 0.39383(2) 0.63363(2) 0.01751(6) Uani 1 1 d . . . . .
Cl3 Cl 0.16557(10) 0.33176(5) 0.66626(4) 0.01999(16) Uani 1 1 d . . . . .
P1 P 0.33246(10) 0.50008(5) 0.69500(4) 0.01613(17) Uani 1 1 d . . . . .
Cl2 Cl 0.60096(12) 0.45905(5) 0.59602(4) 0.02628(18) Uani 1 1 d . . . . .
Cl1 Cl 0.3839(2) 0.05952(6) 0.56830(5) 0.0497(3) Uani 1 1 d . . . . .
O2 O 0.3393(3) 0.73025(15) 0.79438(12) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.5468(3) 0.67764(16) 0.60036(12) 0.0260(6) Uani 1 1 d . . . . .
N1 N 0.4320(4) 0.29656(19) 0.57017(15) 0.0223(7) Uani 1 1 d . . . . .
C2 C 0.5316(4) 0.6390(2) 0.72280(17) 0.0190(7) Uani 1 1 d . . . . .
C7 C 0.4334(4) 0.7042(2) 0.69542(18) 0.0196(7) Uani 1 1 d . . . . .
C5 C 0.7424(4) 0.5306(2) 0.77457(17) 0.0210(7) Uani 1 1 d . . . . .
H5 H 0.813410 0.493510 0.791990 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7687(4) 0.6137(2) 0.77855(17) 0.0222(7) Uani 1 1 d . . . . .
H4 H 0.856361 0.633931 0.799459 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0262(4) 0.5421(2) 0.66407(18) 0.0212(7) Uani 1 1 d . . . . .
H26A H 0.006303 0.486727 0.648548 0.025 Uiso 1 1 calc R U . . .
H26B H 0.004238 0.542949 0.709057 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2284(4) 0.5632(2) 0.58321(17) 0.0224(8) Uani 1 1 d . . . . .
H22A H 0.336564 0.578184 0.575872 0.027 Uiso 1 1 calc R U . . .
H22B H 0.212073 0.507998 0.566832 0.027 Uiso 1 1 calc R U . . .
C25 C -0.0782(4) 0.6021(2) 0.63076(17) 0.0227(7) Uani 1 1 d . . . . .
H25A H -0.186213 0.586315 0.637432 0.027 Uiso 1 1 calc R U . . .
H25B H -0.063333 0.656610 0.648646 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6650(4) 0.6659(2) 0.75151(16) 0.0206(7) Uani 1 1 d . . . . .
H3 H 0.685431 0.722263 0.752542 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3358(4) 0.7500(2) 0.73318(18) 0.0230(8) Uani 1 1 d . . . . .
C31 C 0.4854(5) 0.3118(2) 0.51318(18) 0.0265(8) Uani 1 1 d . . . . .
H31 H 0.506812 0.366226 0.501989 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1951(4) 0.5644(2) 0.65281(16) 0.0181(7) Uani 1 1 d . . . . .
H21 H 0.210040 0.621208 0.667555 0.022 Uiso 1 1 calc R U . . .
C24 C -0.0455(4) 0.6049(3) 0.56160(17) 0.0263(8) Uani 1 1 d . . . . .
H24A H -0.109050 0.647406 0.542134 0.032 Uiso 1 1 calc R U . . .
H24B H -0.073255 0.552402 0.542632 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5108(5) 0.2514(3) 0.46994(19) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.548845 0.264417 0.429950 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6126(5) 0.5027(2) 0.74519(15) 0.0192(6) Uani 1 1 d . . . . .
H6 H 0.596634 0.446063 0.741910 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2399(4) 0.4743(2) 0.76950(17) 0.0189(7) Uani 1 1 d . . . . .
H15 H 0.136424 0.452297 0.759165 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1236(5) 0.6226(2) 0.54932(17) 0.0256(8) Uani 1 1 d . . . . .
H23A H 0.143535 0.619240 0.504249 0.031 Uiso 1 1 calc R U . . .
H23B H 0.147427 0.678302 0.562984 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4461(4) 0.7242(2) 0.6328(2) 0.0236(7) Uani 1 1 d . . . . .
C19 C 0.2242(4) 0.3859(2) 0.86393(19) 0.0280(8) Uani 1 1 d . . . . .
H19A H 0.125636 0.363013 0.849749 0.034 Uiso 1 1 calc R U . . .
H19B H 0.278016 0.343950 0.888338 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3219(4) 0.4090(2) 0.80739(17) 0.0224(7) Uani 1 1 d . . . . .
H20A H 0.422619 0.429519 0.821349 0.027 Uiso 1 1 calc R U . . .
H20B H 0.339462 0.360707 0.781275 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5035(4) 0.5556(2) 0.71996(16) 0.0181(7) Uani 1 1 d . . . . .
C29 C 0.4801(5) 0.1719(3) 0.48551(19) 0.0329(9) Uani 1 1 d . . . . .
H29 H 0.495960 0.129141 0.456836 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2134(4) 0.5495(2) 0.81002(18) 0.0219(8) Uani 1 1 d . . . . .
H16A H 0.313316 0.572286 0.822751 0.026 Uiso 1 1 calc R U . . .
H16B H 0.158469 0.591095 0.785714 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4254(5) 0.1572(2) 0.54458(19) 0.0299(9) Uani 1 1 d . . . . .
C27 C 0.4028(5) 0.2199(2) 0.58596(17) 0.0257(8) Uani 1 1 d . . . . .
H27 H 0.365770 0.208294 0.626375 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5523(5) 0.6864(3) 0.53471(19) 0.0315(9) Uani 1 1 d . . . . .
H13A H 0.615714 0.643417 0.516973 0.047 Uiso 1 1 calc R U . . .
H13B H 0.596471 0.739165 0.524245 0.047 Uiso 1 1 calc R U . . .
H13C H 0.448505 0.682813 0.517772 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1199(5) 0.5279(2) 0.86772(17) 0.0266(7) Uani 1 1 d . . . . .
H17A H 0.110068 0.576394 0.894322 0.032 Uiso 1 1 calc R U . . .
H17B H 0.015778 0.511220 0.854964 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1939(5) 0.4597(3) 0.90496(18) 0.0304(9) Uani 1 1 d . . . . .
H18A H 0.125603 0.444112 0.939526 0.036 Uiso 1 1 calc R U . . .
H18B H 0.291628 0.478944 0.922864 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2443(5) 0.8109(2) 0.7080(2) 0.0294(9) Uani 1 1 d . . . . .
H11 H 0.173116 0.839394 0.733074 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2287(5) 0.7674(3) 0.8344(2) 0.0343(10) Uani 1 1 d . . . . .
H14A H 0.125581 0.757269 0.818273 0.051 Uiso 1 1 calc R U . . .
H14B H 0.247157 0.825781 0.836068 0.051 Uiso 1 1 calc R U . . .
H14C H 0.237636 0.744481 0.876074 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3612(5) 0.7876(2) 0.6077(2) 0.0301(9) Uani 1 1 d . . . . .
H9 H 0.372663 0.802340 0.565454 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2597(5) 0.8288(2) 0.6456(2) 0.0330(10) Uani 1 1 d . . . . .
H10 H 0.198775 0.870624 0.628312 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl3 2.3108(9) . ?
Pd1 P1 2.2543(9) . ?
Pd1 Cl2 2.2976(10) . ?
Pd1 N1 2.147(3) . ?
P1 C21 1.845(4) . ?
P1 C15 1.850(4) . ?
P1 C1 1.835(4) . ?
Cl1 C28 1.734(4) . ?
O2 C12 1.361(5) . ?
O2 C14 1.434(5) . ?
O1 C8 1.363(5) . ?
O1 C13 1.426(5) . ?
N1 C31 1.340(5) . ?
N1 C27 1.338(5) . ?
C2 C7 1.499(5) . ?
C2 C3 1.393(5) . ?
C2 C1 1.404(5) . ?
C7 C12 1.402(5) . ?
C7 C8 1.396(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(5) . ?
C5 C6 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.528(5) . ?
C26 C21 1.542(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.531(5) . ?
C22 C23 1.529(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.521(5) . ?
C3 H3 0.9500 . ?
C12 C11 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(6) . ?
C21 H21 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.530(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.404(5) . ?
C15 H15 1.0000 . ?
C15 C20 1.533(5) . ?
C15 C16 1.537(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C8 C9 1.394(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.538(5) . ?
C19 C18 1.531(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.383(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(5) . ?
C28 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.385(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl3 89.13(3) . . ?
P1 Pd1 Cl2 90.96(3) . . ?
Cl2 Pd1 Cl3 176.33(4) . . ?
N1 Pd1 Cl3 90.66(9) . . ?
N1 Pd1 P1 175.97(9) . . ?
N1 Pd1 Cl2 88.99(9) . . ?
C21 P1 Pd1 107.49(12) . . ?
C21 P1 C15 106.11(16) . . ?
C15 P1 Pd1 115.21(11) . . ?
C1 P1 Pd1 112.72(12) . . ?
C1 P1 C21 112.73(16) . . ?
C1 P1 C15 102.49(17) . . ?
C12 O2 C14 117.8(3) . . ?
C8 O1 C13 118.4(3) . . ?
C31 N1 Pd1 120.4(3) . . ?
C27 N1 Pd1 120.9(3) . . ?
C27 N1 C31 118.6(3) . . ?
C3 C2 C7 115.2(3) . . ?
C3 C2 C1 118.7(3) . . ?
C1 C2 C7 126.1(3) . . ?
C12 C7 C2 120.5(3) . . ?
C8 C7 C2 120.5(3) . . ?
C8 C7 C12 118.9(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
H26A C26 H26B 108.2 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C21 110.0(3) . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C23 C22 C21 110.3(3) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C24 C25 C26 111.7(3) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
O2 C12 C7 114.9(3) . . ?
O2 C12 C11 124.3(4) . . ?
C11 C12 C7 120.8(4) . . ?
N1 C31 H31 118.7 . . ?
N1 C31 C30 122.6(4) . . ?
C30 C31 H31 118.7 . . ?
P1 C21 H21 107.5 . . ?
C26 C21 P1 114.0(2) . . ?
C26 C21 H21 107.5 . . ?
C22 C21 P1 110.7(2) . . ?
C22 C21 C26 109.5(3) . . ?
C22 C21 H21 107.5 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C25 C24 C23 111.0(3) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C1 122.0(3) . . ?
C1 C6 H6 119.0 . . ?
P1 C15 H15 106.6 . . ?
C20 C15 P1 114.9(3) . . ?
C20 C15 H15 106.6 . . ?
C20 C15 C16 109.6(3) . . ?
C16 C15 P1 112.0(2) . . ?
C16 C15 H15 106.6 . . ?
C22 C23 C24 111.9(3) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O1 C8 C7 114.5(3) . . ?
O1 C8 C9 124.7(4) . . ?
C9 C8 C7 120.8(4) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.9(3) . . ?
C15 C20 C19 109.8(3) . . ?
C15 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C2 C1 P1 130.4(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 110.9(3) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 C30 117.2(4) . . ?
C28 C29 H29 121.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.8(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C29 C28 Cl1 120.5(3) . . ?
C27 C28 Cl1 118.6(3) . . ?
C27 C28 C29 120.9(4) . . ?
N1 C27 C28 121.2(4) . . ?
N1 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(3) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 C19 110.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 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 P1 C21 C26 89.4(3) . . . . ?
Pd1 P1 C21 C22 -34.6(3) . . . . ?
Pd1 P1 C15 C20 51.0(3) . . . . ?
Pd1 P1 C15 C16 177.0(2) . . . . ?
Pd1 P1 C1 C2 135.9(3) . . . . ?
Pd1 P1 C1 C6 -51.0(3) . . . . ?
Pd1 N1 C31 C30 -177.9(3) . . . . ?
Pd1 N1 C27 C28 177.6(3) . . . . ?
P1 C15 C20 C19 -173.2(2) . . . . ?
P1 C15 C16 C17 173.3(3) . . . . ?
Cl1 C28 C27 N1 -179.7(3) . . . . ?
O2 C12 C11 C10 175.4(3) . . . . ?
O1 C8 C9 C10 178.3(4) . . . . ?
N1 C31 C30 C29 0.0(7) . . . . ?
C2 C7 C12 O2 0.1(5) . . . . ?
C2 C7 C12 C11 179.9(3) . . . . ?
C2 C7 C8 O1 3.0(5) . . . . ?
C2 C7 C8 C9 -176.5(3) . . . . ?
C7 C2 C3 C4 -179.4(3) . . . . ?
C7 C2 C1 P1 -11.0(6) . . . . ?
C7 C2 C1 C6 176.3(3) . . . . ?
C7 C12 C11 C10 -4.4(6) . . . . ?
C7 C8 C9 C10 -2.2(6) . . . . ?
C5 C4 C3 C2 2.9(6) . . . . ?
C5 C6 C1 P1 -171.4(3) . . . . ?
C5 C6 C1 C2 2.6(5) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C26 C25 C24 C23 -54.5(4) . . . . ?
C25 C26 C21 P1 176.2(2) . . . . ?
C25 C26 C21 C22 -59.2(4) . . . . ?
C25 C24 C23 C22 53.9(4) . . . . ?
C3 C2 C7 C12 -79.8(4) . . . . ?
C3 C2 C7 C8 95.4(4) . . . . ?
C3 C2 C1 P1 171.5(3) . . . . ?
C3 C2 C1 C6 -1.2(5) . . . . ?
C12 C7 C8 O1 178.3(3) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C12 C11 C10 C9 0.8(6) . . . . ?
C31 N1 C27 C28 -0.6(6) . . . . ?
C31 C30 C29 C28 -0.2(7) . . . . ?
C21 P1 C15 C20 169.8(3) . . . . ?
C21 P1 C15 C16 -64.2(3) . . . . ?
C21 P1 C1 C2 13.9(4) . . . . ?
C21 P1 C1 C6 -172.9(2) . . . . ?
C21 C26 C25 C24 57.5(4) . . . . ?
C21 C22 C23 C24 -56.4(4) . . . . ?
C30 C29 C28 Cl1 -179.9(4) . . . . ?
C30 C29 C28 C27 0.0(7) . . . . ?
C6 C5 C4 C3 -1.4(5) . . . . ?
C15 P1 C21 C26 -34.4(3) . . . . ?
C15 P1 C21 C22 -158.4(3) . . . . ?
C15 P1 C1 C2 -99.7(4) . . . . ?
C15 P1 C1 C6 73.4(3) . . . . ?
C15 C16 C17 C18 55.3(4) . . . . ?
C23 C22 C21 P1 -174.9(3) . . . . ?
C23 C22 C21 C26 58.6(4) . . . . ?
C8 C7 C12 O2 -175.2(3) . . . . ?
C8 C7 C12 C11 4.6(5) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C20 C15 C16 C17 -58.0(4) . . . . ?
C20 C19 C18 C17 55.6(4) . . . . ?
C1 P1 C21 C26 -145.8(3) . . . . ?
C1 P1 C21 C22 90.2(3) . . . . ?
C1 P1 C15 C20 -71.8(3) . . . . ?
C1 P1 C15 C16 54.2(3) . . . . ?
C1 C2 C7 C12 102.5(5) . . . . ?
C1 C2 C7 C8 -82.2(5) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C29 C28 C27 N1 0.4(7) . . . . ?
C16 C15 C20 C19 59.6(4) . . . . ?
C16 C17 C18 C19 -53.9(4) . . . . ?
C27 N1 C31 C30 0.4(6) . . . . ?
C13 O1 C8 C7 171.8(3) . . . . ?
C13 O1 C8 C9 -8.7(5) . . . . ?
C18 C19 C20 C15 -58.8(4) . . . . ?
C14 O2 C12 C7 -172.2(3) . . . . ?
C14 O2 C12 C11 8.0(5) . . . . ?

_olex2_date_sample_data_collection 2020-11-09
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id VL203
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.748
