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

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

data_ts132
_database_code_depnum_ccdc_archive 'CCDC 2084232'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H56 Cl2 N5 P Pd, 2(C H Cl3)'
_chemical_formula_sum            'C38 H58 Cl8 N5 P Pd'
_chemical_formula_weight         1005.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H57 Cl2 N5 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.83540(10)
_cell_length_b                   22.31660(10)
_cell_length_c                   16.5717(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.8980(10)
_cell_angle_gamma                90
_cell_volume                     4463.45(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19713
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7580
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.363
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_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    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 4 7 0.0299
7 -4 -7 0.0331
1 4 9 0.0827
-1 14 -2 0.0374
8 -4 -6 0.0328
-1 -14 4 0.0377
-8 1 0 0.0650
-2 -4 -9 0.1106

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in CHCl3'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.064
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
-7.2875 4.4363 7.0042 -0.0370 -0.1509 0.9879
7.3476 -4.3820 -6.8882 0.0332 0.1353 -0.9902
1.4013 4.4843 8.8492 -0.2304 -0.9618 0.1477
-0.5305 13.9291 -2.4647 0.9406 -0.2250 0.2542
7.7700 -3.9989 -5.7702 -0.0092 0.0012 -1.0000
-1.2302 -13.5083 3.8739 -0.9719 0.2327 -0.0342
-7.9231 1.0950 0.4445 0.1283 0.5319 0.8370
-1.5646 -4.4178 -8.7550 0.2311 0.9645 -0.1276

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.925
_diffrn_reflns_theta_min         3.459
_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 0.986
_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    2.25    --  -41.68 -57.00 -90.00  101
  2  ω    -21.00  74.00   1.00    2.25    --   41.68 -77.00 120.00   95
  3  ω     27.00  98.00   1.00    2.25    --   41.68-125.00 -60.00   71
  4  ω     33.00 132.00   1.00   13.40    --  106.01 -45.00 -60.00   99
  5  ω    103.00 178.00   1.00   13.40    --  106.01  77.00  30.00   75
  6  ω     34.00 135.00   1.00   13.40    --  106.01 -61.00-150.00  101
  7  ω     33.00 112.00   1.00   13.40    --  106.01-125.00  30.00   79
  8  ω     78.00 178.00   1.00   13.40    --  106.01  30.00-180.00  100
  9  ω     30.00 139.00   1.00   13.40    --  106.01 -77.00  90.00  109
 10  ω   -115.00 -14.00   1.00    2.25    --  -41.68 -57.00  60.00  101
 11  ω   -116.00 -17.00   1.00    2.25    --  -41.68 -38.00 150.00   99
 12  ω     53.00 178.00   1.00   13.40    --  106.01  15.00 -30.00  125
 13  ω     77.00 178.00   1.00   13.40    --  106.01  61.00-150.00  101
 14  ω     77.00 178.00   1.00   13.40    --  106.01  61.00 -30.00  101
 15  ω     53.00 178.00   1.00   13.40    --  106.01  15.00  90.00  125
 16  ω   -115.00 -56.00   1.00    2.25    --  -41.68 -57.00   0.00   59
;
_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      -0.0112293000
_diffrn_orient_matrix_UB_12      0.0576398000
_diffrn_orient_matrix_UB_13      -0.0534715000
_diffrn_orient_matrix_UB_21      -0.0761933000
_diffrn_orient_matrix_UB_22      -0.0331759000
_diffrn_orient_matrix_UB_23      -0.0798119000
_diffrn_orient_matrix_UB_31      -0.1017719000
_diffrn_orient_matrix_UB_32      0.0185178000
_diffrn_orient_matrix_UB_33      0.0234197000
_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                8064
_reflns_number_total             8915
_reflns_odcompleteness_completeness 99.99
_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         1.031
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+2.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0694
_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:
 C13(H13), C10(H10), C25(H25), C22(H22), C37(H37), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C2(H2A,H2B), C3(H3A,H3B), C28(H28A,H28B), C29(H29A,H29B),
 C33(H33A,H33B), C34(H34A,H34B), C32(H32A,H32B), C35(H35A,H35B), C31(H31A,H31B),
  C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C7(H7), C20(H20), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C23(H23A,
 H23B,H23C)
;
_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 0.09134(2) 0.68330(2) 0.25066(2) 0.01334(5) Uani 1 1 d . . . . .
Cl1 Cl -0.01242(4) 0.73950(2) 0.31762(3) 0.02239(10) Uani 1 1 d . . . . .
P1 P 0.17855(4) 0.63645(2) 0.17224(3) 0.01492(10) Uani 1 1 d . . . . .
Cl3 Cl 0.66516(5) 0.69875(3) 0.06517(4) 0.03706(14) Uani 1 1 d . . . . .
Cl6 Cl 0.44001(6) 0.56563(3) 0.71505(4) 0.03938(14) Uani 1 1 d . . . . .
Cl5 Cl 0.70498(6) 0.66023(4) 0.23978(4) 0.04425(16) Uani 1 1 d . . . . .
Cl8 Cl 0.27206(6) 0.62801(4) 0.76281(5) 0.04885(18) Uani 1 1 d . . . . .
Cl4 Cl 0.79648(8) 0.59373(3) 0.13077(5) 0.05151(19) Uani 1 1 d . . . . .
Cl7 Cl 0.47889(7) 0.59348(4) 0.89313(5) 0.0576(2) Uani 1 1 d . . . . .
N2 N 0.13604(14) 0.62539(7) 0.42137(10) 0.0143(3) Uani 1 1 d . . . . .
N1 N 0.28319(14) 0.67192(7) 0.41498(10) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.30235(16) 0.66333(8) 0.06795(11) 0.0222(4) Uani 1 1 d . . . . .
N5 N 0.11897(16) 0.56910(8) 0.01927(11) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.33834(16) 0.55008(8) 0.17181(12) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.17941(16) 0.65412(8) 0.36876(12) 0.0136(4) Uani 1 1 d . . . . .
C13 C 0.48986(18) 0.60521(9) 0.44890(13) 0.0189(4) Uani 1 1 d . . . . .
H13 H 0.419936 0.590914 0.456486 0.023 Uiso 1 1 calc R U . . .
C4 C 0.36687(17) 0.69759(8) 0.38577(12) 0.0146(4) Uani 1 1 d . . . . .
C16 C 0.03008(17) 0.59632(8) 0.40333(12) 0.0155(4) Uani 1 1 d . . . . .
C30 C 0.08093(18) 0.58866(9) 0.08740(13) 0.0196(4) Uani 1 1 d . . . . .
H30A H 0.063335 0.552703 0.115320 0.023 Uiso 1 1 calc R U . . .
H30B H 0.011083 0.611239 0.061486 0.023 Uiso 1 1 calc R U . . .
C5 C 0.35453(17) 0.75538(8) 0.34920(12) 0.0164(4) Uani 1 1 d . . . . .
C21 C 0.00461(17) 0.54408(8) 0.35178(12) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.46554(17) 0.66429(9) 0.39962(12) 0.0164(4) Uani 1 1 d . . . . .
C6 C 0.43767(19) 0.77631(9) 0.31965(13) 0.0205(4) Uani 1 1 d . . . . .
H6 H 0.428964 0.814210 0.292024 0.025 Uiso 1 1 calc R U . . .
C2 C 0.30236(17) 0.66681(9) 0.50814(12) 0.0163(4) Uani 1 1 d . . . . .
H2A H 0.287907 0.705234 0.532270 0.020 Uiso 1 1 calc R U . . .
H2B H 0.378823 0.653457 0.540299 0.020 Uiso 1 1 calc R U . . .
C17 C -0.04117(17) 0.61733(8) 0.44575(12) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.21811(17) 0.61964(9) 0.50894(12) 0.0172(4) Uani 1 1 d . . . . .
H3A H 0.251595 0.579150 0.518810 0.021 Uiso 1 1 calc R U . . .
H3B H 0.184384 0.628285 0.553244 0.021 Uiso 1 1 calc R U . . .
C10 C 0.26167(17) 0.79800(8) 0.34846(13) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.203649 0.774576 0.362512 0.021 Uiso 1 1 calc R U . . .
C8 C 0.54657(18) 0.68828(9) 0.37106(14) 0.0202(4) Uani 1 1 d . . . . .
H8 H 0.613258 0.666580 0.380097 0.024 Uiso 1 1 calc R U . . .
C25 C 0.08073(18) 0.51952(8) 0.30647(13) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.104547 0.554132 0.278574 0.022 Uiso 1 1 calc R U . . .
C22 C -0.02036(18) 0.67342(9) 0.50125(13) 0.0196(4) Uani 1 1 d . . . . .
H22 H 0.045267 0.694826 0.495604 0.024 Uiso 1 1 calc R U . . .
C7 C 0.53230(19) 0.74320(10) 0.32966(14) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.587246 0.758007 0.308270 0.027 Uiso 1 1 calc R U . . .
C20 C -0.09359(19) 0.51422(9) 0.34423(14) 0.0212(4) Uani 1 1 d . . . . .
H20 H -0.113017 0.479499 0.309101 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2072(2) 0.82862(10) 0.26154(14) 0.0246(5) Uani 1 1 d . . . . .
H12A H 0.261961 0.853727 0.248306 0.037 Uiso 1 1 calc R U . . .
H12B H 0.145560 0.853637 0.263870 0.037 Uiso 1 1 calc R U . . .
H12C H 0.179326 0.798108 0.216832 0.037 Uiso 1 1 calc R U . . .
C18 C -0.13733(18) 0.58478(9) 0.43618(14) 0.0218(4) Uani 1 1 d . . . . .
H18 H -0.186089 0.598080 0.464616 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5324(2) 0.55553(9) 0.40367(14) 0.0249(4) Uani 1 1 d . . . . .
H14A H 0.476127 0.546799 0.347860 0.037 Uiso 1 1 calc R U . . .
H14B H 0.547468 0.519267 0.439134 0.037 Uiso 1 1 calc R U . . .
H14C H 0.600687 0.568894 0.395222 0.037 Uiso 1 1 calc R U . . .
C19 C -0.16341(19) 0.53364(9) 0.38635(15) 0.0234(4) Uani 1 1 d . . . . .
H19 H -0.229096 0.511962 0.381091 0.028 Uiso 1 1 calc R U . . .
C28 C 0.29810(18) 0.58700(9) 0.22563(13) 0.0194(4) Uani 1 1 d . . . . .
H28A H 0.360102 0.612479 0.260744 0.023 Uiso 1 1 calc R U . . .
H28B H 0.277341 0.560459 0.265575 0.023 Uiso 1 1 calc R U . . .
C15 C 0.57686(19) 0.61615(10) 0.53877(14) 0.0246(4) Uani 1 1 d . . . . .
H15A H 0.648588 0.625455 0.532962 0.037 Uiso 1 1 calc R U . . .
H15B H 0.583881 0.580075 0.573958 0.037 Uiso 1 1 calc R U . . .
H15C H 0.553222 0.649841 0.566332 0.037 Uiso 1 1 calc R U . . .
C29 C 0.23863(19) 0.69038(9) 0.11397(13) 0.0204(4) Uani 1 1 d . . . . .
H29A H 0.177436 0.713480 0.073030 0.024 Uiso 1 1 calc R U . . .
H29B H 0.286369 0.719085 0.155982 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0232(2) 0.47420(9) 0.23559(14) 0.0229(4) Uani 1 1 d . . . . .
H27A H 0.004611 0.438043 0.261419 0.034 Uiso 1 1 calc R U . . .
H27B H 0.072940 0.463652 0.204198 0.034 Uiso 1 1 calc R U . . .
H27C H -0.044802 0.491979 0.195904 0.034 Uiso 1 1 calc R U . . .
C26 C 0.18554(19) 0.49086(10) 0.36883(14) 0.0248(4) Uani 1 1 d . . . . .
H26A H 0.231082 0.521777 0.406599 0.037 Uiso 1 1 calc R U . . .
H26B H 0.227771 0.471898 0.336385 0.037 Uiso 1 1 calc R U . . .
H26C H 0.164906 0.460550 0.403455 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2475(2) 0.64288(10) -0.01901(14) 0.0260(5) Uani 1 1 d . . . . .
H33A H 0.295261 0.612528 -0.032630 0.031 Uiso 1 1 calc R U . . .
H33B H 0.241055 0.677201 -0.058254 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1318(2) 0.61565(11) -0.03792(13) 0.0270(5) Uani 1 1 d . . . . .
H34A H 0.080221 0.648610 -0.037903 0.032 Uiso 1 1 calc R U . . .
H34B H 0.107730 0.598947 -0.096761 0.032 Uiso 1 1 calc R U . . .
C32 C 0.41095(19) 0.64086(10) 0.11596(14) 0.0246(4) Uani 1 1 d . . . . .
H32A H 0.439153 0.663637 0.170363 0.030 Uiso 1 1 calc R U . . .
H32B H 0.460568 0.649648 0.082960 0.030 Uiso 1 1 calc R U . . .
C24 C -0.1197(2) 0.71599(10) 0.47325(16) 0.0271(5) Uani 1 1 d . . . . .
H24A H -0.141409 0.723383 0.411416 0.041 Uiso 1 1 calc R U . . .
H24B H -0.099391 0.753988 0.504289 0.041 Uiso 1 1 calc R U . . .
H24C H -0.181775 0.697859 0.486098 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3083(2) 0.84527(9) 0.41833(13) 0.0236(4) Uani 1 1 d . . . . .
H11A H 0.346128 0.825388 0.473260 0.035 Uiso 1 1 calc R U . . .
H11B H 0.247594 0.869940 0.423277 0.035 Uiso 1 1 calc R U . . .
H11C H 0.361048 0.870768 0.403213 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1873(2) 0.51589(10) 0.03208(15) 0.0285(5) Uani 1 1 d . . . . .
H35A H 0.232724 0.518956 -0.005497 0.034 Uiso 1 1 calc R U . . .
H35B H 0.137614 0.480939 0.012232 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0047(2) 0.65755(11) 0.59645(14) 0.0275(5) Uani 1 1 d . . . . .
H23A H -0.062768 0.642614 0.604629 0.041 Uiso 1 1 calc R U . . .
H23B H 0.030791 0.693397 0.631729 0.041 Uiso 1 1 calc R U . . .
H23C H 0.062186 0.626549 0.613566 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4205(2) 0.57368(10) 0.13797(15) 0.0261(5) Uani 1 1 d . . . . .
H31A H 0.415399 0.550968 0.085432 0.031 Uiso 1 1 calc R U . . .
H31B H 0.494942 0.566144 0.180569 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7606(2) 0.66508(11) 0.15696(15) 0.0278(5) Uani 1 1 d . . . . .
H37 H 0.828924 0.690349 0.177019 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2659(2) 0.50269(10) 0.12424(15) 0.0268(5) Uani 1 1 d . . . . .
H36A H 0.219824 0.489559 0.158239 0.032 Uiso 1 1 calc R U . . .
H36B H 0.313102 0.468271 0.121224 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4153(2) 0.61710(11) 0.78705(17) 0.0340(5) Uani 1 1 d . . . . .
H38 H 0.448731 0.656361 0.780028 0.041 Uiso 1 1 calc R U . . .
Cl2 Cl -0.01274(4) 0.72676(2) 0.11852(3) 0.02197(10) Uani 1 1 d . . . . .


_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 2.3631(5) . ?
Pd1 P1 2.2417(5) . ?
Pd1 C1 2.0065(19) . ?
Pd1 Cl2 2.3516(4) . ?
P1 C30 1.867(2) . ?
P1 C28 1.852(2) . ?
P1 C29 1.866(2) . ?
Cl3 C37 1.763(2) . ?
Cl6 C38 1.761(3) . ?
Cl5 C37 1.752(3) . ?
Cl8 C38 1.760(3) . ?
Cl4 C37 1.753(2) . ?
Cl7 C38 1.749(3) . ?
N2 C1 1.346(3) . ?
N2 C16 1.443(3) . ?
N2 C3 1.480(2) . ?
N1 C1 1.351(3) . ?
N1 C4 1.439(3) . ?
N1 C2 1.483(2) . ?
N4 C29 1.428(3) . ?
N4 C33 1.446(3) . ?
N4 C32 1.440(3) . ?
N5 C30 1.442(3) . ?
N5 C34 1.453(3) . ?
N5 C35 1.448(3) . ?
N3 C28 1.433(3) . ?
N3 C31 1.452(3) . ?
N3 C36 1.451(3) . ?
C13 H13 1.0000 . ?
C13 C9 1.526(3) . ?
C13 C14 1.538(3) . ?
C13 C15 1.547(3) . ?
C4 C5 1.411(3) . ?
C4 C9 1.418(3) . ?
C16 C21 1.416(3) . ?
C16 C17 1.410(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C5 C6 1.397(3) . ?
C5 C10 1.522(3) . ?
C21 C25 1.522(3) . ?
C21 C20 1.393(3) . ?
C9 C8 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(3) . ?
C17 C22 1.522(3) . ?
C17 C18 1.394(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C12 1.531(3) . ?
C10 C11 1.530(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(3) . ?
C25 H25 1.0000 . ?
C25 C27 1.536(3) . ?
C25 C26 1.530(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.529(3) . ?
C22 C23 1.540(3) . ?
C7 H7 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.534(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.546(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C37 H37 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38 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
P1 Pd1 Cl1 172.840(18) . . ?
P1 Pd1 Cl2 83.686(18) . . ?
C1 Pd1 Cl1 86.25(6) . . ?
C1 Pd1 P1 100.80(6) . . ?
C1 Pd1 Cl2 174.31(5) . . ?
Cl2 Pd1 Cl1 89.196(18) . . ?
C30 P1 Pd1 111.32(7) . . ?
C28 P1 Pd1 119.80(7) . . ?
C28 P1 C30 104.71(9) . . ?
C28 P1 C29 102.14(10) . . ?
C29 P1 Pd1 112.02(7) . . ?
C29 P1 C30 105.57(9) . . ?
C1 N2 C16 130.41(16) . . ?
C1 N2 C3 111.29(16) . . ?
C16 N2 C3 118.04(15) . . ?
C1 N1 C4 129.16(16) . . ?
C1 N1 C2 110.48(16) . . ?
C4 N1 C2 120.17(15) . . ?
C29 N4 C33 119.50(19) . . ?
C29 N4 C32 118.35(18) . . ?
C32 N4 C33 119.50(19) . . ?
C30 N5 C34 115.99(18) . . ?
C30 N5 C35 118.88(18) . . ?
C35 N5 C34 119.0(2) . . ?
C28 N3 C31 119.66(17) . . ?
C28 N3 C36 117.20(19) . . ?
C36 N3 C31 118.04(18) . . ?
N2 C1 Pd1 124.51(14) . . ?
N2 C1 N1 108.56(16) . . ?
N1 C1 Pd1 125.25(14) . . ?
C9 C13 H13 108.3 . . ?
C9 C13 C14 113.82(17) . . ?
C9 C13 C15 109.15(17) . . ?
C14 C13 H13 108.3 . . ?
C14 C13 C15 108.86(17) . . ?
C15 C13 H13 108.3 . . ?
C5 C4 N1 121.40(18) . . ?
C5 C4 C9 120.80(19) . . ?
C9 C4 N1 117.70(17) . . ?
C21 C16 N2 120.18(18) . . ?
C17 C16 N2 118.19(17) . . ?
C17 C16 C21 121.26(18) . . ?
P1 C30 H30A 108.2 . . ?
P1 C30 H30B 108.2 . . ?
N5 C30 P1 116.32(15) . . ?
N5 C30 H30A 108.2 . . ?
N5 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C4 C5 C10 123.23(19) . . ?
C6 C5 C4 117.95(19) . . ?
C6 C5 C10 118.53(17) . . ?
C16 C21 C25 122.60(18) . . ?
C20 C21 C16 117.64(19) . . ?
C20 C21 C25 119.75(18) . . ?
C4 C9 C13 123.24(18) . . ?
C8 C9 C13 118.36(19) . . ?
C8 C9 C4 118.30(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.58(19) . . ?
C7 C6 H6 119.2 . . ?
N1 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
N1 C2 C3 101.36(15) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
C16 C17 C22 124.37(18) . . ?
C18 C17 C16 117.99(18) . . ?
C18 C17 C22 117.63(19) . . ?
N2 C3 C2 101.73(15) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C5 C10 H10 108.3 . . ?
C5 C10 C12 113.08(18) . . ?
C5 C10 C11 108.74(17) . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 109.87(16) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C27 113.07(18) . . ?
C21 C25 C26 112.44(17) . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 108.96(17) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C24 111.76(18) . . ?
C17 C22 C23 111.24(17) . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 108.41(18) . . ?
C23 C22 H22 108.4 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.85(19) . . ?
C19 C20 H20 119.1 . . ?
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 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
P1 C28 H28A 107.9 . . ?
P1 C28 H28B 107.9 . . ?
N3 C28 P1 117.43(14) . . ?
N3 C28 H28A 107.9 . . ?
N3 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C29 H29A 108.6 . . ?
P1 C29 H29B 108.6 . . ?
N4 C29 P1 114.60(14) . . ?
N4 C29 H29A 108.6 . . ?
N4 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
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 . . ?
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 . . ?
N4 C33 H33A 108.3 . . ?
N4 C33 H33B 108.3 . . ?
N4 C33 C34 115.97(19) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N5 C34 C33 117.82(19) . . ?
N5 C34 H34A 107.9 . . ?
N5 C34 H34B 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
N4 C32 H32A 108.0 . . ?
N4 C32 H32B 108.0 . . ?
N4 C32 C31 117.05(19) . . ?
H32A C32 H32B 107.3 . . ?
C31 C32 H32A 108.0 . . ?
C31 C32 H32B 108.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
N5 C35 H35A 108.0 . . ?
N5 C35 H35B 108.0 . . ?
N5 C35 C36 117.41(18) . . ?
H35A C35 H35B 107.2 . . ?
C36 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C31 C32 115.81(19) . . ?
N3 C31 H31A 108.3 . . ?
N3 C31 H31B 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
Cl3 C37 H37 108.6 . . ?
Cl5 C37 Cl3 110.71(13) . . ?
Cl5 C37 Cl4 110.45(13) . . ?
Cl5 C37 H37 108.6 . . ?
Cl4 C37 Cl3 109.72(13) . . ?
Cl4 C37 H37 108.6 . . ?
N3 C36 C35 118.70(19) . . ?
N3 C36 H36A 107.6 . . ?
N3 C36 H36B 107.6 . . ?
C35 C36 H36A 107.6 . . ?
C35 C36 H36B 107.6 . . ?
H36A C36 H36B 107.1 . . ?
Cl6 C38 H38 108.0 . . ?
Cl8 C38 Cl6 110.54(14) . . ?
Cl8 C38 H38 108.0 . . ?
Cl7 C38 Cl6 110.75(15) . . ?
Cl7 C38 Cl8 111.44(16) . . ?
Cl7 C38 H38 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C30 N5 164.08(13) . . . . ?
Pd1 P1 C28 N3 169.22(13) . . . . ?
Pd1 P1 C29 N4 175.55(13) . . . . ?
N2 C16 C21 C25 -5.9(3) . . . . ?
N2 C16 C21 C20 173.11(17) . . . . ?
N2 C16 C17 C22 7.7(3) . . . . ?
N2 C16 C17 C18 -172.46(17) . . . . ?
N1 C4 C5 C6 -177.80(17) . . . . ?
N1 C4 C5 C10 8.4(3) . . . . ?
N1 C4 C9 C13 -4.3(3) . . . . ?
N1 C4 C9 C8 179.42(17) . . . . ?
N1 C2 C3 N2 -23.85(18) . . . . ?
N4 C33 C34 N5 -50.7(3) . . . . ?
N4 C32 C31 N3 -46.5(3) . . . . ?
N5 C35 C36 N3 -50.5(3) . . . . ?
C1 N2 C16 C21 66.4(3) . . . . ?
C1 N2 C16 C17 -120.4(2) . . . . ?
C1 N2 C3 C2 18.4(2) . . . . ?
C1 N1 C4 C5 67.9(3) . . . . ?
C1 N1 C4 C9 -115.8(2) . . . . ?
C1 N1 C2 C3 24.1(2) . . . . ?
C13 C9 C8 C7 -176.77(18) . . . . ?
C4 N1 C1 Pd1 -22.6(3) . . . . ?
C4 N1 C1 N2 171.67(17) . . . . ?
C4 N1 C2 C3 -160.50(16) . . . . ?
C4 C5 C6 C7 -3.4(3) . . . . ?
C4 C5 C10 C12 -135.18(19) . . . . ?
C4 C5 C10 C11 102.5(2) . . . . ?
C4 C9 C8 C7 -0.3(3) . . . . ?
C16 N2 C1 Pd1 16.5(3) . . . . ?
C16 N2 C1 N1 -177.71(18) . . . . ?
C16 N2 C3 C2 -166.86(16) . . . . ?
C16 C21 C25 C27 -163.90(18) . . . . ?
C16 C21 C25 C26 72.2(2) . . . . ?
C16 C21 C20 C19 -1.2(3) . . . . ?
C16 C17 C22 C24 127.0(2) . . . . ?
C16 C17 C22 C23 -111.7(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C30 P1 C28 N3 43.54(18) . . . . ?
C30 P1 C29 N4 -63.13(17) . . . . ?
C30 N5 C34 C33 95.6(2) . . . . ?
C30 N5 C35 C36 -32.3(3) . . . . ?
C5 C4 C9 C13 172.08(17) . . . . ?
C5 C4 C9 C8 -4.2(3) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C21 C16 C17 C22 -179.19(18) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C21 C20 C19 C18 1.4(3) . . . . ?
C9 C4 C5 C6 6.0(3) . . . . ?
C9 C4 C5 C10 -167.77(17) . . . . ?
C9 C8 C7 C6 2.9(3) . . . . ?
C6 C5 C10 C12 51.1(2) . . . . ?
C6 C5 C10 C11 -71.2(2) . . . . ?
C2 N1 C1 Pd1 152.30(13) . . . . ?
C2 N1 C1 N2 -13.4(2) . . . . ?
C2 N1 C4 C5 -106.6(2) . . . . ?
C2 N1 C4 C9 69.7(2) . . . . ?
C17 C16 C21 C25 -178.82(18) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C3 N2 C1 Pd1 -169.64(13) . . . . ?
C3 N2 C1 N1 -3.8(2) . . . . ?
C3 N2 C16 C21 -107.1(2) . . . . ?
C3 N2 C16 C17 66.0(2) . . . . ?
C10 C5 C6 C7 170.70(19) . . . . ?
C25 C21 C20 C19 177.85(19) . . . . ?
C22 C17 C18 C19 179.4(2) . . . . ?
C20 C21 C25 C27 17.1(3) . . . . ?
C20 C21 C25 C26 -106.8(2) . . . . ?
C18 C17 C22 C24 -52.8(3) . . . . ?
C18 C17 C22 C23 68.5(2) . . . . ?
C14 C13 C9 C4 133.1(2) . . . . ?
C14 C13 C9 C8 -50.6(2) . . . . ?
C28 P1 C30 N5 -65.09(17) . . . . ?
C28 P1 C29 N4 46.11(17) . . . . ?
C28 N3 C31 C32 -34.5(3) . . . . ?
C28 N3 C36 C35 92.4(3) . . . . ?
C15 C13 C9 C4 -105.1(2) . . . . ?
C15 C13 C9 C8 71.2(2) . . . . ?
C29 P1 C30 N5 42.31(18) . . . . ?
C29 P1 C28 N3 -66.36(17) . . . . ?
C29 N4 C33 C34 -36.5(3) . . . . ?
C29 N4 C32 C31 96.1(2) . . . . ?
C33 N4 C29 P1 87.1(2) . . . . ?
C33 N4 C32 C31 -65.4(3) . . . . ?
C34 N5 C30 P1 -67.6(2) . . . . ?
C34 N5 C35 C36 119.0(2) . . . . ?
C32 N4 C29 P1 -74.4(2) . . . . ?
C32 N4 C33 C34 124.8(2) . . . . ?
C35 N5 C30 P1 84.6(2) . . . . ?
C35 N5 C34 C33 -56.5(3) . . . . ?
C31 N3 C28 P1 87.3(2) . . . . ?
C31 N3 C36 C35 -62.2(3) . . . . ?
C36 N3 C28 P1 -66.9(2) . . . . ?
C36 N3 C31 C32 119.6(2) . . . . ?

_olex2_date_sample_data_collection 2020-12-12
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id TS132
_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 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_vl400
_database_code_depnum_ccdc_archive 'CCDC 2084233'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_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        VL400
_chemical_formula_moiety         'C14 H23 Cl2 N4 P Pd'
_chemical_formula_sum            'C14 H23 Cl2 N4 P Pd'
_chemical_formula_weight         455.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H23 Cl2 N4 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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   15.4158(3)
_cell_length_b                   12.2045(2)
_cell_length_c                   18.2376(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3431.26(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11388
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6150
_cell_measurement_theta_min      4.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 8 0.0970
-5 2 10 0.0669
-4 7 4 0.0588
0 6 -8 0.0892
5 -5 -7 0.0405
0 -1 12 0.0810
9 3 3 0.0431
0 2 -12 0.0840
-9 -3 -1 0.0482

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.104
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
-0.8399 -5.6400 8.2619 -0.1169 -0.4852 0.8665
-4.5746 1.7723 10.1862 0.1209 0.5081 0.8528
-4.2755 6.5559 4.2707 0.2273 0.9500 0.2139
0.3754 6.1067 -7.5349 0.1359 0.5646 -0.8141
4.7693 -4.9607 -7.2843 -0.1987 -0.8316 -0.5186
0.3977 -1.3302 11.6625 0.3629 -0.0860 0.9278
9.1521 2.5966 2.8427 0.9598 -0.2300 -0.1612
0.3081 1.5508 -11.6060 -0.2935 0.0693 -0.9535
-9.2966 -2.8707 -1.0229 -0.9230 0.2213 0.3148

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.054
_diffrn_reflns_theta_min         4.850
_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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    1.00    --  -41.68   0.00 -90.00  176
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 -90.00   81
  3  ω     23.00 107.00   1.00    2.60    --  106.01 -94.00  60.00   84
  4  ω    103.00 178.00   1.00    2.60    --  106.01  77.00 -60.00   75
  5  ω     33.00 112.00   1.00    2.60    --  106.01-125.00   0.00   79
  6  ω    103.00 178.00   1.00    2.60    --  106.01  77.00-120.00   75
  7  ω     34.00 135.00   1.00    2.60    --  106.01 -61.00 120.00  101
  8  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-180.00  101
  9  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 120.00  101
 10  ω     78.00 178.00   1.00    2.60    --  106.01  30.00-180.00  100
 11  ω     78.00 176.00   1.00    2.60    --  106.01  30.00 -90.00   98
 12  ω     53.00 178.00   1.00    2.60    --  106.01  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_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0764226000
_diffrn_orient_matrix_UB_12      0.0613776000
_diffrn_orient_matrix_UB_13      0.0355150000
_diffrn_orient_matrix_UB_21      -0.0565799000
_diffrn_orient_matrix_UB_22      0.1038426000
_diffrn_orient_matrix_UB_23      0.0064035000
_diffrn_orient_matrix_UB_31      -0.0307789000
_diffrn_orient_matrix_UB_32      -0.0371889000
_diffrn_orient_matrix_UB_33      0.0763656000
_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                3120
_reflns_number_total             3440
_reflns_odcompleteness_completeness 99.97
_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         0.390
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+0.6372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0515
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B),
 C9(H9A,H9B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C11(H11), C12(H12), 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 0.37663(2) 0.49003(2) 0.58646(2) 0.01544(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31918(3) 0.33555(4) 0.63988(3) 0.02045(10) Uani 1 1 d . . . . .
Cl2 Cl 0.43442(3) 0.64754(4) 0.53566(3) 0.02138(10) Uani 1 1 d . . . . .
P1 P 0.49447(3) 0.45950(4) 0.65518(3) 0.01612(10) Uani 1 1 d . . . . .
N4 N 0.25738(11) 0.51290(13) 0.52531(10) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.60810(10) 0.28656(14) 0.69380(10) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.66454(11) 0.52734(14) 0.68085(10) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.54001(11) 0.46162(14) 0.80433(10) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.61374(12) 0.27973(16) 0.77371(12) 0.0206(4) Uani 1 1 d . . . . .
H4A H 0.672367 0.304350 0.788518 0.025 Uiso 1 1 calc R U . . .
H4B H 0.608449 0.201682 0.787812 0.025 Uiso 1 1 calc R U . . .
C3 C 0.59515(12) 0.53381(17) 0.62866(12) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.615909 0.504079 0.581306 0.025 Uiso 1 1 calc R U . . .
H3B H 0.580584 0.611953 0.620863 0.025 Uiso 1 1 calc R U . . .
C7 C 0.65479(13) 0.58819(16) 0.74845(13) 0.0237(4) Uani 1 1 d . . . . .
H7A H 0.617432 0.652336 0.738120 0.028 Uiso 1 1 calc R U . . .
H7B H 0.712628 0.616745 0.762277 0.028 Uiso 1 1 calc R U . . .
C1 C 0.52629(12) 0.31195(15) 0.65948(12) 0.0194(4) Uani 1 1 d . . . . .
H1A H 0.480175 0.271761 0.686005 0.023 Uiso 1 1 calc R U . . .
H1B H 0.527747 0.283104 0.608755 0.023 Uiso 1 1 calc R U . . .
C2 C 0.47538(13) 0.49724(16) 0.75274(12) 0.0206(4) Uani 1 1 d . . . . .
H2A H 0.470769 0.578011 0.755880 0.025 Uiso 1 1 calc R U . . .
H2B H 0.418755 0.466438 0.767934 0.025 Uiso 1 1 calc R U . . .
C5 C 0.54710(13) 0.34524(17) 0.81824(12) 0.0227(4) Uani 1 1 d . . . . .
H5A H 0.489360 0.312079 0.809724 0.027 Uiso 1 1 calc R U . . .
H5B H 0.560858 0.335349 0.870848 0.027 Uiso 1 1 calc R U . . .
C14 C 0.21905(13) 0.61149(17) 0.52347(12) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.248048 0.672013 0.545201 0.025 Uiso 1 1 calc R U . . .
C9 C 0.68562(13) 0.32421(17) 0.65594(12) 0.0235(4) Uani 1 1 d . . . . .
H9A H 0.672181 0.328771 0.602947 0.028 Uiso 1 1 calc R U . . .
H9B H 0.731136 0.267715 0.662009 0.028 Uiso 1 1 calc R U . . .
C10 C 0.21532(13) 0.42803(17) 0.49454(13) 0.0251(4) Uani 1 1 d . . . . .
H10 H 0.241490 0.357591 0.496147 0.030 Uiso 1 1 calc R U . . .
C6 C 0.61699(13) 0.52875(18) 0.81566(12) 0.0225(4) Uani 1 1 d . . . . .
H6A H 0.662963 0.481278 0.836339 0.027 Uiso 1 1 calc R U . . .
H6B H 0.602995 0.584646 0.853179 0.027 Uiso 1 1 calc R U . . .
C8 C 0.72377(12) 0.43497(18) 0.68000(12) 0.0232(4) Uani 1 1 d . . . . .
H8A H 0.748045 0.426211 0.729916 0.028 Uiso 1 1 calc R U . . .
H8B H 0.772585 0.453016 0.646863 0.028 Uiso 1 1 calc R U . . .
C11 C 0.13544(14) 0.4391(2) 0.46061(14) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.107819 0.377511 0.438910 0.036 Uiso 1 1 calc R U . . .
C12 C 0.09652(14) 0.5411(2) 0.45880(13) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.041769 0.550790 0.435798 0.034 Uiso 1 1 calc R U . . .
C13 C 0.13865(13) 0.62870(18) 0.49106(12) 0.0247(4) Uani 1 1 d . . . . .
H13 H 0.113045 0.699506 0.491056 0.030 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 2.2996(5) . ?
Pd1 Cl2 2.3124(5) . ?
Pd1 P1 2.2381(5) . ?
Pd1 N4 2.1683(17) . ?
P1 C3 1.861(2) . ?
P1 C1 1.8681(19) . ?
P1 C2 1.861(2) . ?
N4 C14 1.341(3) . ?
N4 C10 1.345(3) . ?
N1 C4 1.462(3) . ?
N1 C1 1.442(2) . ?
N1 C9 1.455(3) . ?
N3 C3 1.434(3) . ?
N3 C7 1.447(3) . ?
N3 C8 1.451(3) . ?
N2 C2 1.438(3) . ?
N2 C5 1.447(3) . ?
N2 C6 1.457(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.539(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.389(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.538(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 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
Cl1 Pd1 Cl2 178.526(19) . . ?
P1 Pd1 Cl1 86.495(17) . . ?
P1 Pd1 Cl2 92.870(17) . . ?
N4 Pd1 Cl1 89.82(5) . . ?
N4 Pd1 Cl2 90.78(5) . . ?
N4 Pd1 P1 176.02(5) . . ?
C3 P1 Pd1 116.75(7) . . ?
C3 P1 C1 105.17(9) . . ?
C1 P1 Pd1 113.40(6) . . ?
C2 P1 Pd1 111.45(6) . . ?
C2 P1 C3 105.05(10) . . ?
C2 P1 C1 103.88(9) . . ?
C14 N4 Pd1 120.13(14) . . ?
C14 N4 C10 117.93(18) . . ?
C10 N4 Pd1 121.62(14) . . ?
C1 N1 C4 119.80(16) . . ?
C1 N1 C9 116.40(17) . . ?
C9 N1 C4 116.24(16) . . ?
C3 N3 C7 117.37(17) . . ?
C3 N3 C8 120.35(18) . . ?
C7 N3 C8 118.24(17) . . ?
C2 N2 C5 117.64(17) . . ?
C2 N2 C6 119.17(17) . . ?
C5 N2 C6 117.75(17) . . ?
N1 C4 H4A 108.0 . . ?
N1 C4 H4B 108.0 . . ?
N1 C4 C5 117.26(16) . . ?
H4A C4 H4B 107.2 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
P1 C3 H3A 108.5 . . ?
P1 C3 H3B 108.5 . . ?
N3 C3 P1 115.01(15) . . ?
N3 C3 H3A 108.5 . . ?
N3 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N3 C7 H7A 107.7 . . ?
N3 C7 H7B 107.7 . . ?
N3 C7 C6 118.43(17) . . ?
H7A C7 H7B 107.1 . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 H7B 107.7 . . ?
P1 C1 H1A 108.0 . . ?
P1 C1 H1B 108.0 . . ?
N1 C1 P1 117.07(13) . . ?
N1 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
P1 C2 H2A 108.2 . . ?
P1 C2 H2B 108.2 . . ?
N2 C2 P1 116.18(14) . . ?
N2 C2 H2A 108.2 . . ?
N2 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
N2 C5 C4 117.99(17) . . ?
N2 C5 H5A 107.8 . . ?
N2 C5 H5B 107.8 . . ?
C4 C5 H5A 107.8 . . ?
C4 C5 H5B 107.8 . . ?
H5A C5 H5B 107.1 . . ?
N4 C14 H14 118.7 . . ?
N4 C14 C13 122.6(2) . . ?
C13 C14 H14 118.7 . . ?
N1 C9 H9A 108.0 . . ?
N1 C9 H9B 108.0 . . ?
N1 C9 C8 117.15(17) . . ?
H9A C9 H9B 107.3 . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
N4 C10 H10 118.7 . . ?
N4 C10 C11 122.7(2) . . ?
C11 C10 H10 118.7 . . ?
N2 C6 C7 117.42(18) . . ?
N2 C6 H6A 107.9 . . ?
N2 C6 H6B 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
N3 C8 C9 116.44(16) . . ?
N3 C8 H8A 108.2 . . ?
N3 C8 H8B 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.6 . . ?

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 C3 N3 169.61(13) . . . . ?
Pd1 P1 C1 N1 171.48(13) . . . . ?
Pd1 P1 C2 N2 168.30(12) . . . . ?
Pd1 N4 C14 C13 -173.83(16) . . . . ?
Pd1 N4 C10 C11 174.38(18) . . . . ?
N4 C14 C13 C12 -0.5(3) . . . . ?
N4 C10 C11 C12 -0.7(4) . . . . ?
N1 C4 C5 N2 -55.0(2) . . . . ?
N1 C9 C8 N3 -53.0(3) . . . . ?
N3 C7 C6 N2 -45.8(3) . . . . ?
C4 N1 C1 P1 81.5(2) . . . . ?
C4 N1 C9 C8 -54.9(2) . . . . ?
C3 P1 C1 N1 42.77(18) . . . . ?
C3 P1 C2 N2 -64.36(16) . . . . ?
C3 N3 C7 C6 93.9(2) . . . . ?
C3 N3 C8 C9 -32.6(3) . . . . ?
C7 N3 C3 P1 -71.7(2) . . . . ?
C7 N3 C8 C9 124.2(2) . . . . ?
C1 P1 C3 N3 -63.71(18) . . . . ?
C1 P1 C2 N2 45.85(17) . . . . ?
C1 N1 C4 C5 -25.6(3) . . . . ?
C1 N1 C9 C8 94.8(2) . . . . ?
C2 P1 C3 N3 45.58(18) . . . . ?
C2 P1 C1 N1 -67.36(17) . . . . ?
C2 N2 C5 C4 94.2(2) . . . . ?
C2 N2 C6 C7 -36.2(3) . . . . ?
C5 N2 C2 P1 -68.5(2) . . . . ?
C5 N2 C6 C7 117.2(2) . . . . ?
C14 N4 C10 C11 0.9(3) . . . . ?
C9 N1 C4 C5 122.99(18) . . . . ?
C9 N1 C1 P1 -67.0(2) . . . . ?
C10 N4 C14 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C6 N2 C2 P1 85.0(2) . . . . ?
C6 N2 C5 C4 -59.6(3) . . . . ?
C8 N3 C3 P1 85.3(2) . . . . ?
C8 N3 C7 C6 -63.6(2) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?

_olex2_date_sample_data_collection 2021-03-15
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id VL400
_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 2.376
_oxdiff_exptl_absorpt_empirical_full_min 0.721
