# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_cla0221a
_database_code_depnum_ccdc_archive 'CCDC 2158768'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Seville
Spain
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H44 Cl2 N P Pd, C H2 Cl2'
_chemical_formula_sum            'C38 H46 Cl4 N P Pd'
_chemical_formula_weight         795.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 '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                   15.2644(6)
_cell_length_b                   18.3812(6)
_cell_length_c                   25.6270(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7190.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64427
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.000
_diffrn_reflns_theta_min         1.505
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7208
_reflns_number_total             8977
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.576
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.052
_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)+(0.0243P)²+9.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0750
_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
 C38A-Cl3A = C38A-Cl4A
 1.7 with sigma of 0.01
 C38B-Cl3B = C38B-Cl4B
 1.7 with sigma of 0.01
3. Others
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C38A(H38A,H38B),
 C38B(H38C,H38D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C33(H33), C34(H34), C36(H36), C35(H35), C37(H37)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.21398(2) 0.22501(2) 0.63095(2) 0.00937(5) Uani 1 1 d . . . . .
Cl2 Cl 0.13246(3) 0.24616(3) 0.55685(2) 0.01117(11) Uani 1 1 d . . . . .
Cl1 Cl 0.29287(4) 0.21106(3) 0.70722(2) 0.01736(12) Uani 1 1 d . . . . .
P1 P 0.33281(4) 0.18421(3) 0.58715(2) 0.00859(11) Uani 1 1 d . . . . .
N1 N 0.11082(12) 0.27052(10) 0.67569(7) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.36042(15) 0.08646(11) 0.59899(8) 0.0099(4) Uani 1 1 d . . . . .
C2 C 0.44428(15) 0.05837(12) 0.61202(8) 0.0111(4) Uani 1 1 d . . . . .
C3 C 0.45892(16) -0.01671(12) 0.61004(9) 0.0149(5) Uani 1 1 d . . . . .
H3 H 0.514100 -0.034477 0.618647 0.018 Uiso 1 1 calc R U . . .
C4 C 0.39439(16) -0.06529(12) 0.59577(9) 0.0170(5) Uani 1 1 d . . . . .
H4 H 0.406422 -0.114714 0.592753 0.020 Uiso 1 1 calc R U . . .
C5 C 0.31163(16) -0.03865(13) 0.58610(9) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.267010 -0.071111 0.577832 0.018 Uiso 1 1 calc R U . . .
C6 C 0.29274(15) 0.03534(12) 0.58833(8) 0.0113(4) Uani 1 1 d . . . . .
C7 C 0.52217(15) 0.10000(11) 0.63162(9) 0.0111(4) Uani 1 1 d . . . . .
C8 C 0.52755(16) 0.11663(12) 0.68534(9) 0.0149(5) Uani 1 1 d . . . . .
C9 C 0.60034(17) 0.15388(13) 0.70386(10) 0.0201(5) Uani 1 1 d . . . . .
H9 H 0.602779 0.167154 0.738850 0.024 Uiso 1 1 calc R U . . .
C10 C 0.66911(17) 0.17155(15) 0.67131(11) 0.0252(6) Uani 1 1 d . . . . .
H10 H 0.716412 0.198201 0.683865 0.030 Uiso 1 1 calc R U . . .
C11 C 0.66691(17) 0.14919(14) 0.61978(10) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.714647 0.158774 0.598299 0.026 Uiso 1 1 calc R U . . .
C12 C 0.59469(15) 0.11261(13) 0.59941(9) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.45958(17) 0.08930(14) 0.72319(9) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.470507 0.038996 0.730864 0.029 Uiso 1 1 calc R U . . .
H13B H 0.402400 0.094314 0.708016 0.029 Uiso 1 1 calc R U . . .
H13C H 0.462524 0.117192 0.754817 0.029 Uiso 1 1 calc R U . . .
C14 C 0.59883(16) 0.08612(14) 0.54361(9) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.640353 0.047052 0.541043 0.029 Uiso 1 1 calc R U . . .
H14B H 0.616711 0.125349 0.521295 0.029 Uiso 1 1 calc R U . . .
H14C H 0.542059 0.069123 0.533063 0.029 Uiso 1 1 calc R U . . .
C15 C 0.19621(15) 0.05267(12) 0.58381(9) 0.0131(5) Uani 1 1 d . . . . .
C16 C 0.15225(16) 0.05223(12) 0.53576(9) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.06214(16) 0.06555(12) 0.53484(10) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.033001 0.067693 0.503002 0.022 Uiso 1 1 calc R U . . .
C18 C 0.01600(16) 0.07554(13) 0.58028(11) 0.0213(5) Uani 1 1 d . . . . .
H18 H -0.043457 0.086451 0.579043 0.026 Uiso 1 1 calc R U . . .
C19 C 0.05792(16) 0.06937(13) 0.62774(10) 0.0200(5) Uani 1 1 d . . . . .
H19 H 0.025586 0.073517 0.658355 0.024 Uiso 1 1 calc R U . . .
C20 C 0.14776(16) 0.05704(12) 0.63064(10) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.19719(17) 0.03227(14) 0.48550(10) 0.0212(5) Uani 1 1 d . . . . .
H21A H 0.258958 0.041001 0.488724 0.032 Uiso 1 1 calc R U . . .
H21B H 0.173993 0.061350 0.457614 0.032 Uiso 1 1 calc R U . . .
H21C H 0.187286 -0.018256 0.478089 0.032 Uiso 1 1 calc R U . . .
C22 C 0.18951(17) 0.04140(14) 0.68261(10) 0.0217(5) Uani 1 1 d . . . . .
H22A H 0.147238 0.048546 0.709869 0.033 Uiso 1 1 calc R U . . .
H22B H 0.238147 0.073691 0.687853 0.033 Uiso 1 1 calc R U . . .
H22C H 0.209792 -0.008032 0.683279 0.033 Uiso 1 1 calc R U . . .
C23 C 0.42199(14) 0.24726(12) 0.60514(9) 0.0115(4) Uani 1 1 d . . . . .
H23 H 0.448487 0.228462 0.637262 0.014 Uiso 1 1 calc R U . . .
C24 C 0.38731(16) 0.32504(12) 0.61753(10) 0.0166(5) Uani 1 1 d . . . . .
H24A H 0.341722 0.338871 0.593103 0.020 Uiso 1 1 calc R U . . .
H24B H 0.363750 0.327210 0.652649 0.020 Uiso 1 1 calc R U . . .
C25 C 0.46754(18) 0.37562(13) 0.61210(11) 0.0230(6) Uani 1 1 d . . . . .
H25A H 0.456272 0.413489 0.586606 0.028 Uiso 1 1 calc R U . . .
H25B H 0.481414 0.398240 0.645281 0.028 Uiso 1 1 calc R U . . .
C26 C 0.54293(17) 0.32655(14) 0.59408(11) 0.0241(6) Uani 1 1 d . . . . .
H26A H 0.581242 0.352205 0.570128 0.029 Uiso 1 1 calc R U . . .
H26B H 0.577122 0.309666 0.623594 0.029 Uiso 1 1 calc R U . . .
C27 C 0.49746(15) 0.26327(13) 0.56693(10) 0.0171(5) Uani 1 1 d . . . . .
H27A H 0.536219 0.221750 0.563311 0.021 Uiso 1 1 calc R U . . .
H27B H 0.475637 0.277198 0.532813 0.021 Uiso 1 1 calc R U . . .
C28 C 0.32168(15) 0.18459(12) 0.51577(8) 0.0117(4) Uani 1 1 d . . . . .
H28 H 0.266912 0.158872 0.508156 0.014 Uiso 1 1 calc R U . . .
C29 C 0.31429(16) 0.26036(13) 0.48775(9) 0.0162(5) Uani 1 1 d . . . . .
H29A H 0.253934 0.270749 0.478543 0.019 Uiso 1 1 calc R U . . .
H29B H 0.335892 0.298961 0.510122 0.019 Uiso 1 1 calc R U . . .
C30 C 0.37147(17) 0.25331(14) 0.43834(9) 0.0214(5) Uani 1 1 d . . . . .
H30A H 0.342924 0.275778 0.408610 0.026 Uiso 1 1 calc R U . . .
H30B H 0.428057 0.276204 0.443532 0.026 Uiso 1 1 calc R U . . .
C31 C 0.38179(17) 0.17159(14) 0.42993(9) 0.0205(5) Uani 1 1 d . . . . .
H31A H 0.432503 0.160803 0.408474 0.025 Uiso 1 1 calc R U . . .
H31B H 0.329995 0.150801 0.413850 0.025 Uiso 1 1 calc R U . . .
C32 C 0.39395(16) 0.14374(13) 0.48557(9) 0.0152(5) Uani 1 1 d . . . . .
H32A H 0.451663 0.155757 0.498872 0.018 Uiso 1 1 calc R U . . .
H32B H 0.385549 0.091498 0.487452 0.018 Uiso 1 1 calc R U . . .
C33 C 0.12842(17) 0.31975(14) 0.71275(9) 0.0198(5) Uani 1 1 d . . . . .
H33 H 0.185683 0.336203 0.716512 0.024 Uiso 1 1 calc R U . . .
C34 C 0.06461(18) 0.34697(15) 0.74558(10) 0.0248(6) Uani 1 1 d . . . . .
H34 H 0.078645 0.381682 0.770627 0.030 Uiso 1 1 calc R U . . .
C36 C -0.03872(16) 0.27221(15) 0.70185(9) 0.0210(5) Uani 1 1 d . . . . .
H36 H -0.095478 0.254918 0.697369 0.025 Uiso 1 1 calc R U . . .
C35 C -0.02004(17) 0.32207(15) 0.74075(10) 0.0248(6) Uani 1 1 d . . . . .
H35 H -0.063749 0.338401 0.763153 0.030 Uiso 1 1 calc R U . . .
C37 C 0.02797(15) 0.24855(13) 0.66985(9) 0.0147(5) Uani 1 1 d . . . . .
H37 H 0.014815 0.216046 0.643169 0.018 Uiso 1 1 calc R U . . .
C38A C 0.7392(3) 0.9934(3) 0.6820(3) 0.092(2) Uani 0.886(6) 1 d D . P A 1
H38A H 0.697239 1.009879 0.656195 0.110 Uiso 0.886(6) 1 calc R U P A 1
H38B H 0.732637 1.023924 0.712657 0.110 Uiso 0.886(6) 1 calc R U P A 1
Cl3A Cl 0.71461(13) 0.90446(11) 0.69889(4) 0.0489(5) Uani 0.886(6) 1 d D . P A
1
Cl4A Cl 0.84335(7) 1.00488(9) 0.65740(7) 0.0369(4) Uani 0.886(6) 1 d D . P A 1
C38B C 0.7340(12) 0.9928(15) 0.6571(9) 0.031(8) Uiso 0.114(6) 1 d D . P A 2
H38C H 0.695980 1.034811 0.653997 0.038 Uiso 0.114(6) 1 calc R U P A 2
H38D H 0.739410 0.971566 0.622541 0.038 Uiso 0.114(6) 1 calc R U P A 2
Cl3B Cl 0.6850(7) 0.9324(6) 0.6955(4) 0.033(2) Uiso 0.114(6) 1 d D . P A 2
Cl4B Cl 0.8331(6) 1.0218(5) 0.6755(5) 0.030(2) Uiso 0.114(6) 1 d D . 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 2.3034(5) . ?
Pd1 Cl1 2.3101(6) . ?
Pd1 P1 2.2610(6) . ?
Pd1 N1 2.1199(18) . ?
P1 C1 1.870(2) . ?
P1 C23 1.846(2) . ?
P1 C28 1.837(2) . ?
N1 C33 1.339(3) . ?
N1 C37 1.336(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.500(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C15 1.512(3) . ?
C7 C8 1.413(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.507(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C12 C14 1.512(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.402(3) . ?
C15 C20 1.412(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.505(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C20 C22 1.504(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.557(3) . ?
C23 C27 1.540(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.544(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.533(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C29 1.571(3) . ?
C28 C32 1.543(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.543(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.526(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(4) . ?
C36 C37 1.378(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A Cl3A 1.732(5) . ?
C38A Cl4A 1.723(4) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B Cl3B 1.661(10) . ?
C38B Cl4B 1.672(10) . ?

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 176.30(2) . . ?
P1 Pd1 Cl2 94.60(2) . . ?
P1 Pd1 Cl1 87.99(2) . . ?
N1 Pd1 Cl2 88.74(5) . . ?
N1 Pd1 Cl1 88.47(5) . . ?
N1 Pd1 P1 174.42(5) . . ?
C1 P1 Pd1 114.76(7) . . ?
C23 P1 Pd1 105.04(7) . . ?
C23 P1 C1 113.35(10) . . ?
C28 P1 Pd1 114.76(8) . . ?
C28 P1 C1 100.72(10) . . ?
C28 P1 C23 108.33(10) . . ?
C33 N1 Pd1 120.09(16) . . ?
C37 N1 Pd1 121.55(15) . . ?
C37 N1 C33 118.3(2) . . ?
C2 C1 P1 126.20(17) . . ?
C2 C1 C6 117.35(19) . . ?
C6 C1 P1 116.08(16) . . ?
C1 C2 C7 127.41(19) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 112.9(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15 125.7(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C15 113.9(2) . . ?
C8 C7 C2 118.9(2) . . ?
C12 C7 C2 120.9(2) . . ?
C12 C7 C8 119.5(2) . . ?
C7 C8 C13 121.0(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 119.7(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C14 122.5(2) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C14 118.5(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 122.2(2) . . ?
C16 C15 C20 119.7(2) . . ?
C20 C15 C6 117.2(2) . . ?
C15 C16 C21 122.3(2) . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C21 118.5(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C22 121.3(2) . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 C22 119.7(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 107.0 . . ?
C24 C23 P1 112.12(15) . . ?
C24 C23 H23 107.0 . . ?
C27 C23 P1 120.83(16) . . ?
C27 C23 H23 107.0 . . ?
C27 C23 C24 102.03(18) . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 C23 105.36(19) . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 C24 105.56(19) . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 C25 104.2(2) . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C23 C27 H27A 111.5 . . ?
C23 C27 H27B 111.5 . . ?
C26 C27 C23 101.32(19) . . ?
C26 C27 H27A 111.5 . . ?
C26 C27 H27B 111.5 . . ?
H27A C27 H27B 109.3 . . ?
P1 C28 H28 106.0 . . ?
C29 C28 P1 117.72(16) . . ?
C29 C28 H28 106.0 . . ?
C32 C28 P1 115.56(16) . . ?
C32 C28 H28 106.0 . . ?
C32 C28 C29 104.69(17) . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 C28 105.07(18) . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 C29 104.89(19) . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102.17(19) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C28 C32 H32A 111.2 . . ?
C28 C32 H32B 111.2 . . ?
C31 C32 C28 102.61(18) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
N1 C33 H33 118.8 . . ?
N1 C33 C34 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.1(2) . . ?
C34 C35 C36 118.6(2) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N1 C37 C36 122.5(2) . . ?
N1 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
H38A C38A H38B 107.6 . . ?
Cl3A C38A H38A 108.7 . . ?
Cl3A C38A H38B 108.7 . . ?
Cl4A C38A H38A 108.7 . . ?
Cl4A C38A H38B 108.7 . . ?
Cl4A C38A Cl3A 114.0(3) . . ?
H38C C38B H38D 107.3 . . ?
Cl3B C38B H38C 108.1 . . ?
Cl3B C38B H38D 108.1 . . ?
Cl3B C38B Cl4B 116.9(10) . . ?
Cl4B C38B H38C 108.1 . . ?
Cl4B C38B H38D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -130.89(17) . . . . ?
Pd1 P1 C1 C6 56.32(17) . . . . ?
Pd1 P1 C23 C24 -29.84(17) . . . . ?
Pd1 P1 C23 C27 -150.15(16) . . . . ?
Pd1 P1 C28 C29 66.58(18) . . . . ?
Pd1 P1 C28 C32 -168.75(14) . . . . ?
Pd1 N1 C33 C34 -175.0(2) . . . . ?
Pd1 N1 C37 C36 173.61(18) . . . . ?
P1 C1 C2 C3 -167.90(17) . . . . ?
P1 C1 C2 C7 16.1(3) . . . . ?
P1 C1 C6 C5 167.51(17) . . . . ?
P1 C1 C6 C15 -18.8(3) . . . . ?
P1 C23 C24 C25 -160.22(16) . . . . ?
P1 C23 C27 C26 169.94(16) . . . . ?
P1 C28 C29 C30 138.82(18) . . . . ?
P1 C28 C32 C31 -164.53(17) . . . . ?
N1 C33 C34 C35 1.0(4) . . . . ?
C1 P1 C23 C24 -155.88(15) . . . . ?
C1 P1 C23 C27 83.81(19) . . . . ?
C1 P1 C28 C29 -169.59(17) . . . . ?
C1 P1 C28 C32 -44.92(19) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C7 C8 82.5(3) . . . . ?
C1 C2 C7 C12 -107.2(3) . . . . ?
C1 C6 C15 C16 107.7(3) . . . . ?
C1 C6 C15 C20 -83.1(3) . . . . ?
C2 C1 C6 C5 -5.9(3) . . . . ?
C2 C1 C6 C15 167.8(2) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . . ?
C2 C7 C8 C9 178.7(2) . . . . ?
C2 C7 C8 C13 3.8(3) . . . . ?
C2 C7 C12 C11 -177.7(2) . . . . ?
C2 C7 C12 C14 0.5(3) . . . . ?
C3 C2 C7 C8 -93.7(2) . . . . ?
C3 C2 C7 C12 76.5(3) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C4 C5 C6 C1 2.3(3) . . . . ?
C4 C5 C6 C15 -172.1(2) . . . . ?
C5 C6 C15 C16 -78.2(3) . . . . ?
C5 C6 C15 C20 91.0(2) . . . . ?
C6 C1 C2 C3 4.8(3) . . . . ?
C6 C1 C2 C7 -171.2(2) . . . . ?
C6 C15 C16 C17 177.1(2) . . . . ?
C6 C15 C16 C21 1.9(3) . . . . ?
C6 C15 C20 C19 -176.9(2) . . . . ?
C6 C15 C20 C22 -3.0(3) . . . . ?
C7 C2 C3 C4 176.5(2) . . . . ?
C7 C8 C9 C10 -3.3(4) . . . . ?
C8 C7 C12 C11 -7.5(3) . . . . ?
C8 C7 C12 C14 170.7(2) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C9 C10 C11 C12 3.5(4) . . . . ?
C10 C11 C12 C7 1.6(4) . . . . ?
C10 C11 C12 C14 -176.7(2) . . . . ?
C12 C7 C8 C9 8.4(3) . . . . ?
C12 C7 C8 C13 -166.6(2) . . . . ?
C13 C8 C9 C10 171.7(2) . . . . ?
C15 C16 C17 C18 -3.1(3) . . . . ?
C16 C15 C20 C19 -7.4(3) . . . . ?
C16 C15 C20 C22 166.5(2) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C17 C18 C19 C20 3.6(4) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 C19 C20 C22 -172.5(2) . . . . ?
C20 C15 C16 C17 8.2(3) . . . . ?
C20 C15 C16 C21 -167.0(2) . . . . ?
C21 C16 C17 C18 172.3(2) . . . . ?
C23 P1 C1 C2 -10.2(2) . . . . ?
C23 P1 C1 C6 177.01(15) . . . . ?
C23 P1 C28 C29 -50.4(2) . . . . ?
C23 P1 C28 C32 74.27(18) . . . . ?
C23 C24 C25 C26 3.1(3) . . . . ?
C24 C23 C27 C26 44.8(2) . . . . ?
C24 C25 C26 C27 25.1(3) . . . . ?
C25 C26 C27 C23 -43.6(2) . . . . ?
C27 C23 C24 C25 -29.5(2) . . . . ?
C28 P1 C1 C2 105.3(2) . . . . ?
C28 P1 C1 C6 -67.50(18) . . . . ?
C28 P1 C23 C24 93.24(17) . . . . ?
C28 P1 C23 C27 -27.1(2) . . . . ?
C28 C29 C30 C31 19.0(3) . . . . ?
C29 C28 C32 C31 -33.4(2) . . . . ?
C29 C30 C31 C32 -40.0(2) . . . . ?
C30 C31 C32 C28 45.4(2) . . . . ?
C32 C28 C29 C30 8.9(2) . . . . ?
C33 N1 C37 C36 -2.9(3) . . . . ?
C33 C34 C35 C36 -2.1(4) . . . . ?
C35 C36 C37 N1 1.7(4) . . . . ?
C37 N1 C33 C34 1.5(4) . . . . ?
C37 C36 C35 C34 0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2158767'
loop_
_audit_author_name
_audit_author_address
'Celia Maya Diaz'
;University of Seville
Spain
;
_audit_update_record             
;
2022-03-29 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H56 Cl2 N P Pd'
_chemical_formula_sum            'C41 H56 Cl2 N P Pd'
_chemical_formula_weight         771.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 '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                   9.1723(5)
_cell_length_b                   11.6910(8)
_cell_length_c                   18.9911(13)
_cell_angle_alpha                97.274(2)
_cell_angle_beta                 97.470(2)
_cell_angle_gamma                102.579(2)
_cell_volume                     1945.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8706.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.841
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8494
_reflns_number_total             10675
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.034
_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)+(0.0266P)²+0.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C22(H22), C24(H24),
 C26(H26), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.28472(2) 0.48988(2) 0.32888(2) 0.01094(5) Uani 1 1 d . . . . .
P1 P 0.38863(5) 0.43197(4) 0.23398(3) 0.00909(10) Uani 1 1 d . . . . .
Cl1 Cl 0.52375(6) 0.60150(5) 0.37818(3) 0.02144(12) Uani 1 1 d . . . . .
Cl2 Cl 0.04439(5) 0.37614(4) 0.28219(3) 0.01263(10) Uani 1 1 d . . . . .
N1 N 0.20052(19) 0.55752(15) 0.42044(9) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.2687(2) 0.32548(16) 0.15736(10) 0.0093(4) Uani 1 1 d . . . . .
C2 C 0.2003(2) 0.36549(16) 0.09712(11) 0.0100(4) Uani 1 1 d . . . . .
C3 C 0.1327(2) 0.28445(17) 0.03506(11) 0.0117(4) Uani 1 1 d . . . . .
H3 H 0.091607 0.311504 -0.005197 0.014 Uiso 1 1 calc R U . . .
C4 C 0.1257(2) 0.16466(17) 0.03223(11) 0.0122(4) Uani 1 1 d . . . . .
H4 H 0.081520 0.111850 -0.009811 0.015 Uiso 1 1 calc R U . . .
C5 C 0.1842(2) 0.12405(17) 0.09186(11) 0.0118(4) Uani 1 1 d . . . . .
H5 H 0.176450 0.043076 0.090247 0.014 Uiso 1 1 calc R U . . .
C6 C 0.2554(2) 0.20215(16) 0.15497(11) 0.0093(4) Uani 1 1 d . . . . .
C7 C 0.1935(2) 0.49100(16) 0.09460(11) 0.0106(4) Uani 1 1 d . . . . .
C8 C 0.1294(2) 0.55161(16) 0.14568(11) 0.0101(4) Uani 1 1 d . . . . .
H8 H 0.088487 0.512539 0.180902 0.012 Uiso 1 1 calc R U . . .
C9 C 0.1259(2) 0.66982(17) 0.14466(11) 0.0109(4) Uani 1 1 d . . . . .
C10 C 0.1895(2) 0.72655(17) 0.09183(11) 0.0105(4) Uani 1 1 d . . . . .
H10 H 0.191009 0.806360 0.091922 0.013 Uiso 1 1 calc R U . . .
C11 C 0.2512(2) 0.66776(17) 0.03867(11) 0.0103(4) Uani 1 1 d . . . . .
C12 C 0.2501(2) 0.54874(17) 0.04071(11) 0.0114(4) Uani 1 1 d . . . . .
H12 H 0.288150 0.507063 0.005233 0.014 Uiso 1 1 calc R U . . .
C13 C 0.0622(2) 0.73559(17) 0.20401(11) 0.0123(4) Uani 1 1 d . . . . .
C14 C -0.0916(2) 0.66038(18) 0.21382(13) 0.0189(5) Uani 1 1 d . . . . .
H14A H -0.162083 0.647490 0.169904 0.028 Uiso 1 1 calc R U . . .
H14B H -0.129365 0.701422 0.251857 0.028 Uiso 1 1 calc R U . . .
H14C H -0.079370 0.585313 0.225814 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1752(2) 0.75614(19) 0.27388(12) 0.0185(4) Uani 1 1 d . . . . .
H15A H 0.192003 0.681401 0.284344 0.028 Uiso 1 1 calc R U . . .
H15B H 0.135106 0.793091 0.312604 0.028 Uiso 1 1 calc R U . . .
H15C H 0.269244 0.806826 0.268485 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0394(2) 0.85558(18) 0.18797(12) 0.0185(4) Uani 1 1 d . . . . .
H16A H 0.135551 0.906719 0.185915 0.028 Uiso 1 1 calc R U . . .
H16B H -0.005833 0.890848 0.225284 0.028 Uiso 1 1 calc R U . . .
H16C H -0.025809 0.844736 0.142602 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3208(2) 0.72874(17) -0.01988(11) 0.0126(4) Uani 1 1 d . . . . .
C18 C 0.3177(2) 0.85985(18) -0.01245(12) 0.0168(4) Uani 1 1 d . . . . .
H18A H 0.214611 0.866834 -0.018025 0.025 Uiso 1 1 calc R U . . .
H18B H 0.366642 0.895034 -0.048875 0.025 Uiso 1 1 calc R U . . .
H18C H 0.369892 0.900052 0.034211 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2323(2) 0.66707(19) -0.09376(12) 0.0177(4) Uani 1 1 d . . . . .
H19A H 0.237193 0.585299 -0.100750 0.027 Uiso 1 1 calc R U . . .
H19B H 0.275696 0.705549 -0.130517 0.027 Uiso 1 1 calc R U . . .
H19C H 0.128572 0.671671 -0.096389 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4865(2) 0.7194(2) -0.01538(13) 0.0203(5) Uani 1 1 d . . . . .
H20A H 0.541893 0.757133 0.031190 0.030 Uiso 1 1 calc R U . . .
H20B H 0.531178 0.757986 -0.051796 0.030 Uiso 1 1 calc R U . . .
H20C H 0.489793 0.637304 -0.022737 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3177(2) 0.14872(16) 0.21563(11) 0.0104(4) Uani 1 1 d . . . . .
C22 C 0.4329(2) 0.08931(16) 0.20662(11) 0.0116(4) Uani 1 1 d . . . . .
H22 H 0.465326 0.081060 0.162245 0.014 Uiso 1 1 calc R U . . .
C23 C 0.4995(2) 0.04264(16) 0.26251(11) 0.0115(4) Uani 1 1 d . . . . .
C24 C 0.4447(2) 0.05315(17) 0.32758(11) 0.0126(4) Uani 1 1 d . . . . .
H24 H 0.488599 0.022634 0.365676 0.015 Uiso 1 1 calc R U . . .
C25 C 0.3258(2) 0.10802(17) 0.33764(11) 0.0134(4) Uani 1 1 d . . . . .
C26 C 0.2638(2) 0.15645(17) 0.28064(11) 0.0122(4) Uani 1 1 d . . . . .
H26 H 0.185656 0.194171 0.286296 0.015 Uiso 1 1 calc R U . . .
C27 C 0.6341(2) -0.01251(17) 0.25254(11) 0.0131(4) Uani 1 1 d . . . . .
C28 C 0.7682(2) 0.08678(19) 0.24454(13) 0.0201(5) Uani 1 1 d . . . . .
H28A H 0.791396 0.147129 0.286321 0.030 Uiso 1 1 calc R U . . .
H28B H 0.742351 0.120730 0.202551 0.030 Uiso 1 1 calc R U . . .
H28C H 0.854853 0.054595 0.239735 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5947(2) -0.10558(19) 0.18440(13) 0.0217(5) Uani 1 1 d . . . . .
H29A H 0.677943 -0.142086 0.179903 0.033 Uiso 1 1 calc R U . . .
H29B H 0.575372 -0.068051 0.143181 0.033 Uiso 1 1 calc R U . . .
H29C H 0.506176 -0.165026 0.187349 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6818(2) -0.0718(2) 0.31612(13) 0.0219(5) Uani 1 1 d . . . . .
H30A H 0.597306 -0.131640 0.323145 0.033 Uiso 1 1 calc R U . . .
H30B H 0.714834 -0.013297 0.358763 0.033 Uiso 1 1 calc R U . . .
H30C H 0.763170 -0.107821 0.306365 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2676(2) 0.12139(19) 0.40943(11) 0.0166(4) Uani 1 1 d . . . . .
C32 C 0.0966(3) 0.0661(2) 0.39799(13) 0.0254(5) Uani 1 1 d . . . . .
H32A H 0.077717 -0.017495 0.380896 0.038 Uiso 1 1 calc R U . . .
H32B H 0.045499 0.102921 0.363184 0.038 Uiso 1 1 calc R U . . .
H32C H 0.059783 0.078287 0.442734 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3454(3) 0.0622(3) 0.46522(14) 0.0417(8) Uani 1 1 d . . . . .
H33A H 0.333238 -0.020092 0.446417 0.063 Uiso 1 1 calc R U . . .
H33B H 0.300758 0.068735 0.508118 0.063 Uiso 1 1 calc R U . . .
H33C H 0.451227 0.100625 0.476335 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2962(3) 0.2536(2) 0.43857(13) 0.0253(5) Uani 1 1 d . . . . .
H34A H 0.266380 0.263355 0.485163 0.038 Uiso 1 1 calc R U . . .
H34B H 0.238243 0.290287 0.406397 0.038 Uiso 1 1 calc R U . . .
H34C H 0.401931 0.290158 0.442485 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4848(2) 0.55799(17) 0.19712(12) 0.0145(4) Uani 1 1 d . . . . .
H35A H 0.571598 0.602285 0.231185 0.022 Uiso 1 1 calc R U . . .
H35B H 0.416955 0.608109 0.187406 0.022 Uiso 1 1 calc R U . . .
H35C H 0.516881 0.530229 0.153281 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5518(2) 0.37307(18) 0.26131(12) 0.0149(4) Uani 1 1 d . . . . .
H36A H 0.584486 0.338414 0.219370 0.022 Uiso 1 1 calc R U . . .
H36B H 0.524255 0.313575 0.290856 0.022 Uiso 1 1 calc R U . . .
H36C H 0.632646 0.436181 0.288099 0.022 Uiso 1 1 calc R U . . .
C37 C 0.2781(3) 0.5707(2) 0.48692(12) 0.0225(5) Uani 1 1 d . . . . .
H37 H 0.366361 0.543703 0.493067 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2316(3) 0.6228(2) 0.54658(13) 0.0300(6) Uani 1 1 d . . . . .
H38 H 0.287210 0.630020 0.592162 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1013(3) 0.6644(2) 0.53788(14) 0.0317(6) Uani 1 1 d . . . . .
H39 H 0.068478 0.700626 0.577289 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0219(3) 0.6509(2) 0.47001(14) 0.0278(5) Uani 1 1 d . . . . .
H40 H -0.066226 0.677858 0.462738 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0732(2) 0.59713(19) 0.41248(12) 0.0191(4) Uani 1 1 d . . . . .
H41 H 0.018002 0.587945 0.366611 0.023 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 P1 2.2434(5) . ?
Pd1 Cl1 2.3016(5) . ?
Pd1 Cl2 2.3087(5) . ?
Pd1 N1 2.1243(16) . ?
P1 C1 1.8456(19) . ?
P1 C35 1.815(2) . ?
P1 C36 1.8224(19) . ?
N1 C37 1.339(3) . ?
N1 C41 1.344(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.489(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C21 1.487(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) . ?
C9 C10 1.392(3) . ?
C9 C13 1.533(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(3) . ?
C11 C12 1.395(3) . ?
C11 C17 1.529(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.539(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.524(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.528(3) . ?
C17 C19 1.530(3) . ?
C17 C20 1.540(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.402(3) . ?
C21 C26 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 C24 1.395(3) . ?
C23 C27 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(3) . ?
C25 C26 1.397(3) . ?
C25 C31 1.530(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.535(3) . ?
C27 C29 1.530(3) . ?
C27 C30 1.529(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.536(3) . ?
C31 C33 1.521(3) . ?
C31 C34 1.527(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 86.148(19) . . ?
P1 Pd1 Cl2 94.852(18) . . ?
Cl1 Pd1 Cl2 178.53(2) . . ?
N1 Pd1 P1 175.36(5) . . ?
N1 Pd1 Cl1 89.69(5) . . ?
N1 Pd1 Cl2 89.35(5) . . ?
C1 P1 Pd1 119.30(6) . . ?
C35 P1 Pd1 111.60(7) . . ?
C35 P1 C1 106.76(9) . . ?
C35 P1 C36 98.45(10) . . ?
C36 P1 Pd1 111.45(7) . . ?
C36 P1 C1 107.14(9) . . ?
C37 N1 Pd1 121.27(14) . . ?
C37 N1 C41 118.11(18) . . ?
C41 N1 Pd1 120.41(14) . . ?
C2 C1 P1 120.86(14) . . ?
C2 C1 C6 118.65(17) . . ?
C6 C1 P1 120.22(15) . . ?
C1 C2 C7 124.41(17) . . ?
C3 C2 C1 119.56(17) . . ?
C3 C2 C7 116.02(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.22(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.61(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.26(18) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C21 123.81(17) . . ?
C5 C6 C1 119.49(18) . . ?
C5 C6 C21 116.67(16) . . ?
C8 C7 C2 120.57(18) . . ?
C12 C7 C2 120.14(17) . . ?
C12 C7 C8 119.29(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.87(18) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C13 119.44(18) . . ?
C10 C9 C8 118.37(17) . . ?
C10 C9 C13 122.07(17) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.32(17) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 122.90(17) . . ?
C12 C11 C10 117.58(18) . . ?
C12 C11 C17 119.51(17) . . ?
C7 C12 C11 121.48(17) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C9 C13 C14 110.10(16) . . ?
C15 C13 C9 107.80(15) . . ?
C15 C13 C14 109.67(18) . . ?
C16 C13 C9 112.86(17) . . ?
C16 C13 C14 107.92(16) . . ?
C16 C13 C15 108.45(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 109.46(16) . . ?
C11 C17 C20 108.98(16) . . ?
C18 C17 C11 112.56(16) . . ?
C18 C17 C19 107.91(17) . . ?
C18 C17 C20 108.54(16) . . ?
C19 C17 C20 109.35(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C6 119.08(18) . . ?
C26 C21 C6 121.28(17) . . ?
C26 C21 C22 119.64(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.33(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.80(17) . . ?
C22 C23 C27 119.78(18) . . ?
C24 C23 C27 122.34(18) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.38(19) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C31 122.34(18) . . ?
C26 C25 C24 118.23(18) . . ?
C26 C25 C31 119.38(17) . . ?
C21 C26 C25 120.55(18) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C23 C27 C28 108.07(16) . . ?
C29 C27 C23 110.20(16) . . ?
C29 C27 C28 108.84(18) . . ?
C30 C27 C23 112.73(17) . . ?
C30 C27 C28 108.64(17) . . ?
C30 C27 C29 108.28(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 109.84(17) . . ?
C33 C31 C25 112.65(17) . . ?
C33 C31 C32 108.3(2) . . ?
C33 C31 C34 108.6(2) . . ?
C34 C31 C25 108.50(18) . . ?
C34 C31 C32 108.84(17) . . ?
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 . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37 118.9 . . ?
N1 C37 C38 122.3(2) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(2) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.5(2) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
N1 C41 C40 122.2(2) . . ?
N1 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 93.99(15) . . . . ?
Pd1 P1 C1 C6 -92.05(15) . . . . ?
Pd1 N1 C37 C38 174.87(18) . . . . ?
Pd1 N1 C41 C40 -174.35(18) . . . . ?
P1 C1 C2 C3 168.84(14) . . . . ?
P1 C1 C2 C7 -11.6(3) . . . . ?
P1 C1 C6 C5 -169.92(14) . . . . ?
P1 C1 C6 C21 8.0(2) . . . . ?
N1 C37 C38 C39 -0.7(4) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C7 C8 -56.0(3) . . . . ?
C1 C2 C7 C12 124.5(2) . . . . ?
C1 C6 C21 C22 -115.8(2) . . . . ?
C1 C6 C21 C26 64.4(3) . . . . ?
C2 C1 C6 C5 4.2(3) . . . . ?
C2 C1 C6 C21 -177.89(17) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C7 C8 C9 178.47(17) . . . . ?
C2 C7 C12 C11 -177.25(17) . . . . ?
C3 C2 C7 C8 123.6(2) . . . . ?
C3 C2 C7 C12 -55.9(2) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C21 -178.67(17) . . . . ?
C5 C6 C21 C22 62.2(2) . . . . ?
C5 C6 C21 C26 -117.7(2) . . . . ?
C6 C1 C2 C3 -5.2(3) . . . . ?
C6 C1 C2 C7 174.38(17) . . . . ?
C6 C21 C22 C23 177.05(17) . . . . ?
C6 C21 C26 C25 -178.57(17) . . . . ?
C7 C2 C3 C4 -176.92(17) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C13 -176.76(17) . . . . ?
C8 C7 C12 C11 3.3(3) . . . . ?
C8 C9 C10 C11 2.4(3) . . . . ?
C8 C9 C13 C14 -48.8(2) . . . . ?
C8 C9 C13 C15 70.8(2) . . . . ?
C8 C9 C13 C16 -169.45(18) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C17 179.70(17) . . . . ?
C10 C9 C13 C14 135.31(19) . . . . ?
C10 C9 C13 C15 -105.1(2) . . . . ?
C10 C9 C13 C16 14.7(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C10 C11 C17 C18 1.2(3) . . . . ?
C10 C11 C17 C19 -118.8(2) . . . . ?
C10 C11 C17 C20 121.6(2) . . . . ?
C12 C7 C8 C9 -2.0(3) . . . . ?
C12 C11 C17 C18 -177.87(18) . . . . ?
C12 C11 C17 C19 62.1(2) . . . . ?
C12 C11 C17 C20 -57.4(2) . . . . ?
C13 C9 C10 C11 178.34(17) . . . . ?
C17 C11 C12 C7 177.45(17) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
C21 C22 C23 C27 -174.91(17) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C22 C23 C27 C28 66.4(2) . . . . ?
C22 C23 C27 C29 -52.4(2) . . . . ?
C22 C23 C27 C30 -173.53(18) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C23 C24 C25 C31 -178.92(18) . . . . ?
C24 C23 C27 C28 -110.5(2) . . . . ?
C24 C23 C27 C29 130.7(2) . . . . ?
C24 C23 C27 C30 9.6(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C24 C25 C31 C32 -124.5(2) . . . . ?
C24 C25 C31 C33 -3.7(3) . . . . ?
C24 C25 C31 C34 116.6(2) . . . . ?
C26 C21 C22 C23 -3.1(3) . . . . ?
C26 C25 C31 C32 58.4(2) . . . . ?
C26 C25 C31 C33 179.2(2) . . . . ?
C26 C25 C31 C34 -60.5(2) . . . . ?
C27 C23 C24 C25 177.26(18) . . . . ?
C31 C25 C26 C21 178.04(18) . . . . ?
C35 P1 C1 C2 -33.60(17) . . . . ?
C35 P1 C1 C6 140.37(15) . . . . ?
C36 P1 C1 C2 -138.29(15) . . . . ?
C36 P1 C1 C6 35.68(18) . . . . ?
C37 N1 C41 C40 0.5(3) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 N1 -0.4(4) . . . . ?
C41 N1 C37 C38 0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mmr1416a
_database_code_depnum_ccdc_archive 'CCDC 2158770'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Seville
Spain
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;

_vrf_PLAT973_mmr1416a            
;
PROBLEM: Check Calcd Positive Resid. Density on Pd2 1.60 eA-3

RESPONSE: The residual density peak could not be modelled as 
any chemically sensible species. Its presence is likely due to the 
presence of a strong absorber in its proximity (Pd) and/or 
imperfections in the absorption corrections.

;
_audit_creation_date             2022-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H39 Cl2 P Pd), C H2 Cl2'
_chemical_formula_sum            'C65 H80 Cl6 P2 Pd2'
_chemical_formula_weight         1348.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 '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                   12.9169(8)
_cell_length_b                   15.0027(9)
_cell_length_c                   15.8900(10)
_cell_angle_alpha                95.311(3)
_cell_angle_beta                 98.986(3)
_cell_angle_gamma                98.963(3)
_cell_volume                     2982.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7366
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8616.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65774
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.679
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11246
_reflns_number_total             18172
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         18172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+1.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1438
_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. Shared sites
{C60A, C60B}
{C61A, C61B}
3. Uiso/Uaniso restraints and constraints
Uanis(C60A) = Uanis(C60B)
Uanis(C61A) = Uanis(C61B)
4. Others
 Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62C)=
 Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28), C55(H55), C60A(H60A), C60B(H60B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C61A(H61A,H61B), C62A(H62A,
 H62B), C63A(H63A,H63B), C64A(H64A,H64B), C61B(H61C,H61D), C62B(H62C,H62D),
 C63B(H63C,H63D), C64B(H64C,H64D), C65(H65A,H65B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C49(H49),
  C50(H50), C51(H51)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C)
;
_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 0.56123(2) 0.08536(2) 0.94610(2) 0.02158(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57291(8) 0.09365(6) 0.80473(6) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55055(7) 0.06348(6) 1.08877(6) 0.0248(2) Uani 1 1 d . . . . .
P1 P 0.66592(7) 0.22222(6) 0.97195(6) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.5921(3) 0.3070(2) 0.9201(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.6354(3) 0.3735(2) 0.8722(2) 0.0247(8) Uani 1 1 d . . . . .
C3 C 0.5687(3) 0.4243(3) 0.8274(3) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.597902 0.466404 0.792562 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4611(3) 0.4156(3) 0.8318(3) 0.0389(11) Uani 1 1 d . . . . .
H4 H 0.417229 0.451152 0.801026 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4200(3) 0.3542(3) 0.8819(3) 0.0332(10) Uani 1 1 d . . . . .
H5 H 0.347043 0.349056 0.886833 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4815(3) 0.2992(2) 0.9257(3) 0.0265(9) Uani 1 1 d . . . . .
C7 C 0.7504(3) 0.4025(2) 0.8644(2) 0.0251(8) Uani 1 1 d . . . . .
C8 C 0.8107(3) 0.4784(2) 0.9189(3) 0.0311(10) Uani 1 1 d . . . . .
C9 C 0.9145(3) 0.5071(3) 0.9079(3) 0.0368(11) Uani 1 1 d . . . . .
H9 H 0.957199 0.556994 0.945097 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9569(4) 0.4648(3) 0.8441(3) 0.0415(12) Uani 1 1 d . . . . .
H10 H 1.029486 0.483192 0.839962 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8943(3) 0.3956(3) 0.7859(3) 0.0361(10) Uani 1 1 d . . . . .
H11 H 0.922747 0.368753 0.740132 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7899(3) 0.3654(3) 0.7947(3) 0.0296(9) Uani 1 1 d . . . . .
C13 C 0.7662(4) 0.5341(3) 0.9832(3) 0.0432(12) Uani 1 1 d . . . . .
H13A H 0.817827 0.549153 1.036742 0.065 Uiso 1 1 calc R U . . .
H13B H 0.699958 0.499429 0.994339 0.065 Uiso 1 1 calc R U . . .
H13C H 0.751696 0.590323 0.960428 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7189(3) 0.2960(3) 0.7255(3) 0.0340(10) Uani 1 1 d . . . . .
H14A H 0.679650 0.248423 0.752401 0.051 Uiso 1 1 calc R U . . .
H14B H 0.762780 0.268710 0.688800 0.051 Uiso 1 1 calc R U . . .
H14C H 0.668422 0.326094 0.690665 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4195(3) 0.2358(2) 0.9753(3) 0.0267(9) Uani 1 1 d . . . . .
C16 C 0.4195(3) 0.2597(3) 1.0631(3) 0.0301(9) Uani 1 1 d . . . . .
C17 C 0.3558(4) 0.2023(3) 1.1057(3) 0.0415(11) Uani 1 1 d . . . . .
H17 H 0.357308 0.216809 1.165400 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2905(4) 0.1248(3) 1.0626(3) 0.0465(12) Uani 1 1 d . . . . .
H18 H 0.250061 0.084783 1.093039 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2841(3) 0.1054(3) 0.9749(3) 0.0388(11) Uani 1 1 d . . . . .
H19 H 0.236046 0.053725 0.945031 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3463(3) 0.1600(3) 0.9302(3) 0.0304(9) Uani 1 1 d . . . . .
C21 C 0.4768(4) 0.3482(3) 1.1115(3) 0.0392(11) Uani 1 1 d . . . . .
H21A H 0.424945 0.386112 1.125247 0.059 Uiso 1 1 calc R U . . .
H21B H 0.523267 0.379572 1.076290 0.059 Uiso 1 1 calc R U . . .
H21C H 0.519761 0.337084 1.164753 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3284(3) 0.1398(3) 0.8332(3) 0.0376(10) Uani 1 1 d . . . . .
H22A H 0.322288 0.074241 0.817132 0.056 Uiso 1 1 calc R U . . .
H22B H 0.388667 0.172228 0.811392 0.056 Uiso 1 1 calc R U . . .
H22C H 0.262779 0.159716 0.808451 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7898(3) 0.2108(2) 0.9299(2) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.775666 0.220212 0.867902 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8968(3) 0.2723(2) 0.9693(3) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.899878 0.334040 0.951438 0.033 Uiso 1 1 calc R U . . .
H24B H 0.909212 0.276915 1.032699 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9772(3) 0.2222(3) 0.9319(3) 0.0352(10) Uani 1 1 d . . . . .
H25A H 1.050351 0.244214 0.963660 0.042 Uiso 1 1 calc R U . . .
H25B H 0.975485 0.229437 0.870426 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9377(4) 0.1226(3) 0.9443(3) 0.0420(11) Uani 1 1 d . . . . .
H26A H 0.967347 0.109803 1.002402 0.050 Uiso 1 1 calc R U . . .
H26B H 0.958968 0.080292 0.901214 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8152(3) 0.1124(2) 0.9324(3) 0.0289(9) Uani 1 1 d . . . . .
H27A H 0.788440 0.084711 0.980781 0.035 Uiso 1 1 calc R U . . .
H27B H 0.781553 0.073620 0.878273 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7011(3) 0.2624(2) 1.0868(2) 0.0232(8) Uani 1 1 d . . . . .
H28 H 0.633258 0.253383 1.110259 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7505(3) 0.3634(2) 1.1109(3) 0.0296(9) Uani 1 1 d . . . . .
H29A H 0.807400 0.381703 1.077716 0.036 Uiso 1 1 calc R U . . .
H29B H 0.695964 0.402802 1.101577 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7949(3) 0.3669(3) 1.2054(3) 0.0333(10) Uani 1 1 d . . . . .
H30A H 0.847605 0.423068 1.226016 0.040 Uiso 1 1 calc R U . . .
H30B H 0.737516 0.364157 1.240192 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8470(3) 0.2838(3) 1.2096(3) 0.0359(10) Uani 1 1 d . . . . .
H31A H 0.849663 0.262993 1.267099 0.043 Uiso 1 1 calc R U . . .
H31B H 0.920512 0.297314 1.197812 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7788(3) 0.2111(2) 1.1411(2) 0.0274(9) Uani 1 1 d . . . . .
H32A H 0.738726 0.162916 1.167913 0.033 Uiso 1 1 calc R U . . .
H32B H 0.823575 0.183021 1.104842 0.033 Uiso 1 1 calc R U . . .
Pd2 Pd 0.97054(2) 0.88692(2) 0.52477(2) 0.01917(8) Uani 1 1 d . . . . .
Cl3 Cl 1.07602(7) 0.78036(6) 0.56026(6) 0.0271(2) Uani 1 1 d . . . . .
Cl4 Cl 0.87527(7) 1.00032(5) 0.48129(6) 0.02263(19) Uani 1 1 d . . . . .
P2 P 0.82986(7) 0.78077(6) 0.53121(6) 0.01728(19) Uani 1 1 d . . . . .
C33 C 0.8353(3) 0.7549(2) 0.6452(2) 0.0199(7) Uani 1 1 d . . . . .
C34 C 0.8162(3) 0.6674(2) 0.6714(2) 0.0211(8) Uani 1 1 d . . . . .
C35 C 0.8339(3) 0.6573(3) 0.7588(2) 0.0282(9) Uani 1 1 d . . . . .
H35 H 0.821104 0.597933 0.775543 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8691(3) 0.7296(3) 0.8211(3) 0.0312(9) Uani 1 1 d . . . . .
H36 H 0.883033 0.720691 0.879887 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8837(3) 0.8158(3) 0.7966(2) 0.0270(8) Uani 1 1 d . . . . .
H37 H 0.905707 0.866644 0.839444 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8670(3) 0.8302(2) 0.7103(2) 0.0214(8) Uani 1 1 d . . . . .
C39 C 0.7716(3) 0.5786(2) 0.6162(2) 0.0222(8) Uani 1 1 d . . . . .
C40 C 0.8413(3) 0.5226(2) 0.5887(2) 0.0254(8) Uani 1 1 d . . . . .
C41 C 0.7984(4) 0.4388(3) 0.5406(3) 0.0349(10) Uani 1 1 d . . . . .
H41 H 0.843674 0.401723 0.518700 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6885(4) 0.4097(3) 0.5250(3) 0.0408(12) Uani 1 1 d . . . . .
H42 H 0.658963 0.353827 0.490307 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6227(3) 0.4608(3) 0.5592(3) 0.0356(11) Uani 1 1 d . . . . .
H43 H 0.548534 0.437810 0.550315 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6615(3) 0.5456(2) 0.6065(3) 0.0270(9) Uani 1 1 d . . . . .
C45 C 0.9602(3) 0.5504(3) 0.6137(3) 0.0347(10) Uani 1 1 d . . . . .
H45A H 0.980778 0.613923 0.604373 0.052 Uiso 1 1 calc R U . . .
H45B H 0.995354 0.511547 0.578483 0.052 Uiso 1 1 calc R U . . .
H45C H 0.981694 0.543789 0.674377 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5872(3) 0.5947(3) 0.6495(3) 0.0351(10) Uani 1 1 d . . . . .
H46A H 0.517437 0.585013 0.612169 0.053 Uiso 1 1 calc R U . . .
H46B H 0.616197 0.659903 0.660087 0.053 Uiso 1 1 calc R U . . .
H46C H 0.579484 0.571302 0.704129 0.053 Uiso 1 1 calc R U . . .
C47 C 0.8798(3) 0.9298(2) 0.6981(2) 0.0227(8) Uani 1 1 d . . . . .
C48 C 0.7905(3) 0.9719(2) 0.6882(2) 0.0261(8) Uani 1 1 d . . . . .
C49 C 0.8039(4) 1.0649(3) 0.6814(3) 0.0346(10) Uani 1 1 d . . . . .
H49 H 0.743157 1.093412 0.671144 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9043(4) 1.1160(3) 0.6894(3) 0.0359(10) Uani 1 1 d . . . . .
H50 H 0.912251 1.179031 0.683785 0.043 Uiso 1 1 calc R U . . .
C51 C 0.9926(3) 1.0756(3) 0.7056(3) 0.0309(9) Uani 1 1 d . . . . .
H51 H 1.061428 1.111692 0.712650 0.037 Uiso 1 1 calc R U . . .
C52 C 0.9832(3) 0.9826(2) 0.7119(2) 0.0243(8) Uani 1 1 d . . . . .
C53 C 0.6794(3) 0.9218(3) 0.6895(3) 0.0326(9) Uani 1 1 d . . . . .
H53A H 0.678894 0.856140 0.682353 0.049 Uiso 1 1 calc R U . . .
H53B H 0.629268 0.937504 0.642549 0.049 Uiso 1 1 calc R U . . .
H53C H 0.658268 0.939370 0.744435 0.049 Uiso 1 1 calc R U . . .
C54 C 1.0815(3) 0.9431(3) 0.7378(3) 0.0320(9) Uani 1 1 d . . . . .
H54A H 1.140423 0.974919 0.714048 0.048 Uiso 1 1 calc R U . . .
H54B H 1.068303 0.878376 0.715746 0.048 Uiso 1 1 calc R U . . .
H54C H 1.099949 0.950014 0.800553 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8368(3) 0.6795(2) 0.4575(2) 0.0226(8) Uani 1 1 d . . . . .
H55 H 0.882378 0.642679 0.491512 0.027 Uiso 1 1 calc R U . . .
C56 C 0.8927(3) 0.7042(3) 0.3811(3) 0.0323(9) Uani 1 1 d . . . . .
H56A H 0.884700 0.766316 0.368089 0.039 Uiso 1 1 calc R U . . .
H56B H 0.969489 0.701438 0.394597 0.039 Uiso 1 1 calc R U . . .
C57 C 0.8373(4) 0.6331(3) 0.3038(3) 0.0390(11) Uani 1 1 d . . . . .
H57A H 0.790733 0.660530 0.261766 0.047 Uiso 1 1 calc R U . . .
H57B H 0.890490 0.607701 0.274591 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7723(3) 0.5599(3) 0.3436(3) 0.0353(10) Uani 1 1 d . . . . .
H58A H 0.816907 0.516841 0.366838 0.042 Uiso 1 1 calc R U . . .
H58B H 0.711722 0.525729 0.300912 0.042 Uiso 1 1 calc R U . . .
C59 C 0.7334(3) 0.6135(2) 0.4153(2) 0.0247(8) Uani 1 1 d . . . . .
H59A H 0.706708 0.573416 0.456229 0.030 Uiso 1 1 calc R U . . .
H59B H 0.676874 0.646724 0.392208 0.030 Uiso 1 1 calc R U . . .
C60A C 0.7042(3) 0.8186(2) 0.4950(2) 0.0195(7) Uani 0.431(17) 1 d . . P A 1
H60A H 0.707820 0.881391 0.523897 0.023 Uiso 0.431(17) 1 calc R U P A 1
C61A C 0.6007(3) 0.7585(2) 0.5096(2) 0.0248(8) Uani 0.431(17) 1 d . . P A 1
H61A H 0.600584 0.693048 0.494053 0.030 Uiso 0.431(17) 1 calc R U P A 1
H61B H 0.588988 0.769027 0.569582 0.030 Uiso 0.431(17) 1 calc R U P A 1
C62A C 0.5196(11) 0.7947(8) 0.4471(9) 0.025(3) Uiso 0.431(17) 1 d . . P A 1
H62A H 0.463026 0.743283 0.419879 0.030 Uiso 0.431(17) 1 calc R U P A 1
H62B H 0.485980 0.837886 0.480180 0.030 Uiso 0.431(17) 1 calc R U P A 1
C63A C 0.5577(9) 0.8356(10) 0.3866(8) 0.036(3) Uiso 0.431(17) 1 d . . P A 1
H63A H 0.552864 0.900943 0.394358 0.043 Uiso 0.431(17) 1 calc R U P A 1
H63B H 0.516257 0.808581 0.329722 0.043 Uiso 0.431(17) 1 calc R U P A 1
C64A C 0.6887(16) 0.8224(13) 0.3924(13) 0.013(3) Uiso 0.431(17) 1 d . . P A 1
H64A H 0.697320 0.765378 0.359756 0.015 Uiso 0.431(17) 1 calc R U P A 1
H64B H 0.734161 0.875246 0.376093 0.015 Uiso 0.431(17) 1 calc R U P A 1
C60B C 0.7042(3) 0.8186(2) 0.4950(2) 0.0195(7) Uani 0.569(17) 1 d . . P A 2
H60B H 0.708386 0.878322 0.530104 0.023 Uiso 0.569(17) 1 calc R U P A 2
C61B C 0.6007(3) 0.7585(2) 0.5096(2) 0.0248(8) Uani 0.569(17) 1 d . . P A 2
H61C H 0.612208 0.695471 0.515348 0.030 Uiso 0.569(17) 1 calc R U P A 2
H61D H 0.577769 0.783147 0.562328 0.030 Uiso 0.569(17) 1 calc R U P A 2
C62B C 0.5167(7) 0.7608(10) 0.4301(8) 0.048(3) Uani 0.569(17) 1 d . . P A 2
H62C H 0.475189 0.699061 0.411171 0.058 Uiso 0.569(17) 1 calc R U P A 2
H62D H 0.466982 0.801382 0.444845 0.058 Uiso 0.569(17) 1 calc R U P A 2
C63B C 0.5660(5) 0.7922(7) 0.3635(5) 0.028(2) Uani 0.569(17) 1 d . . P A 2
H63C H 0.526763 0.836294 0.335634 0.034 Uiso 0.569(17) 1 calc R U P A 2
H63D H 0.566072 0.740708 0.319787 0.034 Uiso 0.569(17) 1 calc R U P A 2
C64B C 0.6788(12) 0.8371(10) 0.4006(10) 0.023(3) Uani 0.569(17) 1 d . . P A 2
H64C H 0.686851 0.903438 0.397638 0.028 Uiso 0.569(17) 1 calc R U P A 2
H64D H 0.728732 0.812536 0.367188 0.028 Uiso 0.569(17) 1 calc R U P A 2
Cl5 Cl 0.60664(18) 0.06927(18) 0.43204(17) 0.1237(9) Uani 1 1 d . . . . .
Cl6 Cl 0.59840(14) 0.21109(11) 0.32191(12) 0.0795(5) Uani 1 1 d . . . . .
C65 C 0.6408(5) 0.1066(4) 0.3383(5) 0.0753(19) Uani 1 1 d . . . . .
H65A H 0.607320 0.060491 0.288970 0.090 Uiso 1 1 calc R U . . .
H65B H 0.718942 0.114215 0.341839 0.090 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 2.2882(10) . ?
Pd1 Cl2 2.3426(10) . ?
Pd1 Cl2 2.4279(8) 2_657 ?
Pd1 P1 2.2402(9) . ?
P1 C1 1.880(3) . ?
P1 C23 1.853(4) . ?
P1 C28 1.831(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.433(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.509(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C15 1.506(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.396(6) . ?
C8 C9 1.386(6) . ?
C8 C13 1.499(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 C14 1.519(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(6) . ?
C15 C20 1.415(5) . ?
C16 C17 1.392(6) . ?
C16 C21 1.493(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 C22 1.517(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.543(5) . ?
C23 C27 1.563(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.544(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.546(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.537(5) . ?
C28 C32 1.561(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Pd2 Cl3 2.3100(9) . ?
Pd2 Cl4 2.3432(9) . ?
Pd2 Cl4 2.4244(8) 2_776 ?
Pd2 P2 2.2440(9) . ?
P2 C33 1.880(3) . ?
P2 C55 1.853(4) . ?
P2 C60A 1.828(4) . ?
P2 C60B 1.828(4) . ?
C33 C34 1.410(5) . ?
C33 C38 1.421(5) . ?
C34 C35 1.398(5) . ?
C34 C39 1.505(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 C47 1.512(5) . ?
C39 C40 1.413(6) . ?
C39 C44 1.410(5) . ?
C40 C41 1.395(5) . ?
C40 C45 1.506(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(5) . ?
C44 C46 1.505(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.394(6) . ?
C47 C52 1.416(5) . ?
C48 C49 1.394(5) . ?
C48 C53 1.517(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 C54 1.500(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.552(6) . ?
C55 C59 1.549(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.550(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.528(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60A H60A 1.0000 . ?
C60A C61A 1.554(5) . ?
C60A C64A 1.62(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.528(13) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.306(17) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.72(2) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C60B H60B 1.0000 . ?
C60B C61B 1.554(5) . ?
C60B C64B 1.544(15) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.539(9) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.398(13) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.509(17) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
Cl5 C65 1.735(7) . ?
Cl6 C65 1.768(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 175.00(3) . . ?
Cl1 Pd1 Cl2 91.26(3) . 2_657 ?
Cl2 Pd1 Cl2 84.90(3) . 2_657 ?
P1 Pd1 Cl1 86.10(3) . . ?
P1 Pd1 Cl2 97.71(3) . . ?
P1 Pd1 Cl2 177.31(4) . 2_657 ?
Pd1 Cl2 Pd1 95.10(3) . 2_657 ?
C1 P1 Pd1 108.89(11) . . ?
C23 P1 Pd1 107.27(11) . . ?
C23 P1 C1 113.03(17) . . ?
C28 P1 Pd1 112.15(12) . . ?
C28 P1 C1 107.07(17) . . ?
C28 P1 C23 108.51(18) . . ?
C2 C1 P1 125.1(3) . . ?
C2 C1 C6 117.9(3) . . ?
C6 C1 P1 116.8(3) . . ?
C1 C2 C7 128.3(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 112.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C15 127.1(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C15 113.2(4) . . ?
C8 C7 C2 118.7(4) . . ?
C12 C7 C2 120.0(3) . . ?
C12 C7 C8 120.3(4) . . ?
C7 C8 C13 123.6(4) . . ?
C9 C8 C7 118.0(4) . . ?
C9 C8 C13 118.2(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C14 121.2(4) . . ?
C11 C12 C7 119.5(4) . . ?
C11 C12 C14 119.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 120.4(3) . . ?
C16 C15 C20 119.4(4) . . ?
C20 C15 C6 119.2(4) . . ?
C15 C16 C21 123.2(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 117.6(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C22 122.3(4) . . ?
C19 C20 C15 119.2(4) . . ?
C19 C20 C22 118.3(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 106.4 . . ?
C24 C23 P1 121.6(3) . . ?
C24 C23 H23 106.4 . . ?
C24 C23 C27 103.7(3) . . ?
C27 C23 P1 111.5(3) . . ?
C27 C23 H23 106.4 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 C23 102.3(3) . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.5(3) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.2(3) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C23 C27 H27A 110.5 . . ?
C23 C27 H27B 110.5 . . ?
C26 C27 C23 106.0(3) . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
P1 C28 H28 106.4 . . ?
C29 C28 P1 116.3(3) . . ?
C29 C28 H28 106.4 . . ?
C29 C28 C32 104.4(3) . . ?
C32 C28 P1 116.2(3) . . ?
C32 C28 H28 106.4 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 C28 102.0(3) . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 C29 103.5(3) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
C30 C31 C32 106.2(3) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C28 C32 H32A 110.7 . . ?
C28 C32 H32B 110.7 . . ?
C31 C32 C28 105.1(3) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
Cl3 Pd2 Cl4 174.70(4) . . ?
Cl3 Pd2 Cl4 91.70(3) . 2_776 ?
Cl4 Pd2 Cl4 83.84(3) . 2_776 ?
P2 Pd2 Cl3 87.24(3) . . ?
P2 Pd2 Cl4 97.23(3) . . ?
P2 Pd2 Cl4 178.93(3) . 2_776 ?
Pd2 Cl4 Pd2 96.16(3) . 2_776 ?
C33 P2 Pd2 108.89(10) . . ?
C55 P2 Pd2 107.32(12) . . ?
C55 P2 C33 111.94(16) . . ?
C60A P2 Pd2 111.69(11) . . ?
C60A P2 C33 109.25(17) . . ?
C60A P2 C55 107.77(16) . . ?
C60B P2 Pd2 111.69(11) . . ?
C60B P2 C33 109.25(17) . . ?
C60B P2 C55 107.77(16) . . ?
C34 C33 P2 125.7(3) . . ?
C34 C33 C38 117.6(3) . . ?
C38 C33 P2 116.6(2) . . ?
C33 C34 C39 128.0(3) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 C39 112.3(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.4(3) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.5(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(4) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C47 127.1(3) . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 C47 112.8(3) . . ?
C40 C39 C34 119.8(3) . . ?
C44 C39 C34 118.3(4) . . ?
C44 C39 C40 120.8(3) . . ?
C39 C40 C45 121.0(3) . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 C45 120.0(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(4) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C46 123.0(3) . . ?
C43 C44 C39 117.4(4) . . ?
C43 C44 C46 119.4(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C38 119.5(3) . . ?
C48 C47 C52 120.2(3) . . ?
C52 C47 C38 119.4(3) . . ?
C47 C48 C53 122.6(3) . . ?
C49 C48 C47 119.0(4) . . ?
C49 C48 C53 118.3(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C54 122.3(3) . . ?
C51 C52 C47 118.3(4) . . ?
C51 C52 C54 119.3(3) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P2 C55 H55 106.4 . . ?
C56 C55 P2 112.6(2) . . ?
C56 C55 H55 106.4 . . ?
C59 C55 P2 119.9(3) . . ?
C59 C55 H55 106.4 . . ?
C59 C55 C56 104.3(3) . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 C55 106.1(3) . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C56 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 C56 104.3(3) . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
C57 C58 C59 103.6(3) . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 H58A 111.0 . . ?
C59 C58 H58B 111.0 . . ?
C55 C59 H59A 111.5 . . ?
C55 C59 H59B 111.5 . . ?
C58 C59 C55 101.2(3) . . ?
C58 C59 H59A 111.5 . . ?
C58 C59 H59B 111.5 . . ?
H59A C59 H59B 109.4 . . ?
P2 C60A H60A 108.3 . . ?
C61A C60A P2 117.0(2) . . ?
C61A C60A H60A 108.3 . . ?
C61A C60A C64A 105.0(8) . . ?
C64A C60A P2 109.5(7) . . ?
C64A C60A H60A 108.3 . . ?
C60A C61A H61A 111.9 . . ?
C60A C61A H61B 111.9 . . ?
H61A C61A H61B 109.6 . . ?
C62A C61A C60A 99.2(6) . . ?
C62A C61A H61A 111.9 . . ?
C62A C61A H61B 111.9 . . ?
C61A C62A H62A 108.4 . . ?
C61A C62A H62B 108.4 . . ?
H62A C62A H62B 107.5 . . ?
C63A C62A C61A 115.4(12) . . ?
C63A C62A H62A 108.4 . . ?
C63A C62A H62B 108.4 . . ?
C62A C63A H63A 110.1 . . ?
C62A C63A H63B 110.1 . . ?
C62A C63A C64A 108.2(12) . . ?
H63A C63A H63B 108.4 . . ?
C64A C63A H63A 110.1 . . ?
C64A C63A H63B 110.1 . . ?
C60A C64A C63A 92.5(10) . . ?
C60A C64A H64A 113.2 . . ?
C60A C64A H64B 113.2 . . ?
C63A C64A H64A 113.2 . . ?
C63A C64A H64B 113.2 . . ?
H64A C64A H64B 110.6 . . ?
P2 C60B H60B 105.4 . . ?
C61B C60B P2 117.0(2) . . ?
C61B C60B H60B 105.4 . . ?
C64B C60B P2 118.3(6) . . ?
C64B C60B H60B 105.4 . . ?
C64B C60B C61B 104.0(6) . . ?
C60B C61B H61C 110.6 . . ?
C60B C61B H61D 110.6 . . ?
H61C C61B H61D 108.7 . . ?
C62B C61B C60B 105.7(4) . . ?
C62B C61B H61C 110.6 . . ?
C62B C61B H61D 110.6 . . ?
C61B C62B H62C 109.6 . . ?
C61B C62B H62D 109.6 . . ?
H62C C62B H62D 108.1 . . ?
C63B C62B C61B 110.2(6) . . ?
C63B C62B H62C 109.6 . . ?
C63B C62B H62D 109.6 . . ?
C62B C63B H63C 110.0 . . ?
C62B C63B H63D 110.0 . . ?
C62B C63B C64B 108.5(8) . . ?
H63C C63B H63D 108.4 . . ?
C64B C63B H63C 110.0 . . ?
C64B C63B H63D 110.0 . . ?
C60B C64B H64C 109.9 . . ?
C60B C64B H64D 109.9 . . ?
C63B C64B C60B 108.9(9) . . ?
C63B C64B H64C 109.9 . . ?
C63B C64B H64D 109.9 . . ?
H64C C64B H64D 108.3 . . ?
Cl5 C65 Cl6 110.7(4) . . ?
Cl5 C65 H65A 109.5 . . ?
Cl5 C65 H65B 109.5 . . ?
Cl6 C65 H65A 109.5 . . ?
Cl6 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -135.6(3) . . . . ?
Pd1 P1 C1 C6 40.5(3) . . . . ?
Pd1 P1 C23 C24 -151.6(2) . . . . ?
Pd1 P1 C23 C27 -28.9(3) . . . . ?
Pd1 P1 C28 C29 -166.4(3) . . . . ?
Pd1 P1 C28 C32 70.0(3) . . . . ?
P1 C1 C2 C3 171.4(3) . . . . ?
P1 C1 C2 C7 -11.4(6) . . . . ?
P1 C1 C6 C5 -174.0(3) . . . . ?
P1 C1 C6 C15 5.8(5) . . . . ?
P1 C23 C24 C25 165.2(3) . . . . ?
P1 C23 C27 C26 -150.3(3) . . . . ?
P1 C28 C29 C30 -165.8(3) . . . . ?
P1 C28 C32 C31 145.2(3) . . . . ?
C1 P1 C23 C24 88.4(3) . . . . ?
C1 P1 C23 C27 -148.9(2) . . . . ?
C1 P1 C28 C29 -47.0(3) . . . . ?
C1 P1 C28 C32 -170.6(3) . . . . ?
C1 C2 C3 C4 3.7(7) . . . . ?
C1 C2 C7 C8 -95.0(5) . . . . ?
C1 C2 C7 C12 96.5(5) . . . . ?
C1 C6 C15 C16 84.7(5) . . . . ?
C1 C6 C15 C20 -106.7(5) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
C2 C1 C6 C15 -177.8(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C7 C8 C9 -176.6(3) . . . . ?
C2 C7 C8 C13 -1.8(5) . . . . ?
C2 C7 C12 C11 177.0(3) . . . . ?
C2 C7 C12 C14 0.2(5) . . . . ?
C3 C2 C7 C8 82.4(4) . . . . ?
C3 C2 C7 C12 -86.1(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C15 -178.9(4) . . . . ?
C5 C6 C15 C16 -95.6(4) . . . . ?
C5 C6 C15 C20 73.0(5) . . . . ?
C6 C1 C2 C3 -4.6(6) . . . . ?
C6 C1 C2 C7 172.5(4) . . . . ?
C6 C15 C16 C17 175.8(4) . . . . ?
C6 C15 C16 C21 1.6(6) . . . . ?
C6 C15 C20 C19 -175.5(4) . . . . ?
C6 C15 C20 C22 0.5(6) . . . . ?
C7 C2 C3 C4 -173.9(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C8 C7 C12 C11 8.7(5) . . . . ?
C8 C7 C12 C14 -168.1(3) . . . . ?
C8 C9 C10 C11 3.9(6) . . . . ?
C9 C10 C11 C12 -3.4(6) . . . . ?
C10 C11 C12 C7 -2.8(6) . . . . ?
C10 C11 C12 C14 174.0(4) . . . . ?
C12 C7 C8 C9 -8.2(5) . . . . ?
C12 C7 C8 C13 166.7(3) . . . . ?
C13 C8 C9 C10 -173.2(4) . . . . ?
C15 C16 C17 C18 -2.4(7) . . . . ?
C16 C15 C20 C19 -6.7(6) . . . . ?
C16 C15 C20 C22 169.2(4) . . . . ?
C16 C17 C18 C19 -3.0(7) . . . . ?
C17 C18 C19 C20 3.5(7) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C18 C19 C20 C22 -174.7(4) . . . . ?
C20 C15 C16 C17 7.2(6) . . . . ?
C20 C15 C16 C21 -166.9(4) . . . . ?
C21 C16 C17 C18 172.1(4) . . . . ?
C23 P1 C1 C2 -16.5(4) . . . . ?
C23 P1 C1 C6 159.6(3) . . . . ?
C23 P1 C28 C29 75.3(3) . . . . ?
C23 P1 C28 C32 -48.3(3) . . . . ?
C23 C24 C25 C26 -45.3(4) . . . . ?
C24 C23 C27 C26 -17.8(4) . . . . ?
C24 C25 C26 C27 34.0(4) . . . . ?
C25 C26 C27 C23 -9.9(5) . . . . ?
C27 C23 C24 C25 38.9(4) . . . . ?
C28 P1 C1 C2 102.9(4) . . . . ?
C28 P1 C1 C6 -81.0(3) . . . . ?
C28 P1 C23 C24 -30.2(3) . . . . ?
C28 P1 C23 C27 92.5(3) . . . . ?
C28 C29 C30 C31 43.6(4) . . . . ?
C29 C28 C32 C31 15.7(4) . . . . ?
C29 C30 C31 C32 -34.3(5) . . . . ?
C30 C31 C32 C28 11.2(5) . . . . ?
C32 C28 C29 C30 -36.3(4) . . . . ?
Pd2 P2 C33 C34 -135.9(3) . . . . ?
Pd2 P2 C33 C38 40.6(3) . . . . ?
Pd2 P2 C55 C56 -29.1(3) . . . . ?
Pd2 P2 C55 C59 -152.4(2) . . . . ?
Pd2 P2 C60A C61A -170.5(2) . . . . ?
Pd2 P2 C60A C64A 70.3(8) . . . . ?
Pd2 P2 C60B C61B -170.5(2) . . . . ?
Pd2 P2 C60B C64B 63.8(7) . . . . ?
P2 C33 C34 C35 173.3(3) . . . . ?
P2 C33 C34 C39 -10.4(6) . . . . ?
P2 C33 C38 C37 -173.4(3) . . . . ?
P2 C33 C38 C47 10.5(5) . . . . ?
P2 C55 C56 C57 -146.8(3) . . . . ?
P2 C55 C59 C58 164.3(3) . . . . ?
P2 C60A C61A C62A -162.6(5) . . . . ?
P2 C60A C64A C63A 168.2(7) . . . . ?
P2 C60B C61B C62B -142.6(7) . . . . ?
P2 C60B C64B C63B 133.1(9) . . . . ?
C33 P2 C55 C56 -148.5(3) . . . . ?
C33 P2 C55 C59 88.2(3) . . . . ?
C33 P2 C60A C61A -50.0(3) . . . . ?
C33 P2 C60A C64A -169.2(8) . . . . ?
C33 P2 C60B C61B -50.0(3) . . . . ?
C33 P2 C60B C64B -175.7(7) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C33 C34 C39 C40 96.0(4) . . . . ?
C33 C34 C39 C44 -95.5(5) . . . . ?
C33 C38 C47 C48 81.9(5) . . . . ?
C33 C38 C47 C52 -109.1(4) . . . . ?
C34 C33 C38 C37 3.5(5) . . . . ?
C34 C33 C38 C47 -172.7(4) . . . . ?
C34 C35 C36 C37 2.4(7) . . . . ?
C34 C39 C40 C41 177.3(3) . . . . ?
C34 C39 C40 C45 0.0(5) . . . . ?
C34 C39 C44 C43 -176.5(3) . . . . ?
C34 C39 C44 C46 -0.6(5) . . . . ?
C35 C34 C39 C40 -87.4(4) . . . . ?
C35 C34 C39 C44 81.0(4) . . . . ?
C35 C36 C37 C38 -2.2(6) . . . . ?
C36 C37 C38 C33 -0.8(6) . . . . ?
C36 C37 C38 C47 175.8(4) . . . . ?
C37 C38 C47 C48 -94.4(4) . . . . ?
C37 C38 C47 C52 74.5(5) . . . . ?
C38 C33 C34 C35 -3.2(5) . . . . ?
C38 C33 C34 C39 173.1(4) . . . . ?
C38 C47 C48 C49 176.7(3) . . . . ?
C38 C47 C48 C53 0.3(6) . . . . ?
C38 C47 C52 C51 -176.0(3) . . . . ?
C38 C47 C52 C54 0.4(6) . . . . ?
C39 C34 C35 C36 -176.6(4) . . . . ?
C39 C40 C41 C42 -3.7(6) . . . . ?
C40 C39 C44 C43 -8.2(5) . . . . ?
C40 C39 C44 C46 167.7(3) . . . . ?
C40 C41 C42 C43 -2.6(6) . . . . ?
C41 C42 C43 C44 3.6(7) . . . . ?
C42 C43 C44 C39 1.8(6) . . . . ?
C42 C43 C44 C46 -174.3(4) . . . . ?
C44 C39 C40 C41 9.2(5) . . . . ?
C44 C39 C40 C45 -168.2(3) . . . . ?
C45 C40 C41 C42 173.7(4) . . . . ?
C47 C48 C49 C50 -3.8(6) . . . . ?
C48 C47 C52 C51 -7.1(6) . . . . ?
C48 C47 C52 C54 169.3(4) . . . . ?
C48 C49 C50 C51 -1.0(7) . . . . ?
C49 C50 C51 C52 1.8(7) . . . . ?
C50 C51 C52 C47 2.3(6) . . . . ?
C50 C51 C52 C54 -174.3(4) . . . . ?
C52 C47 C48 C49 7.9(6) . . . . ?
C52 C47 C48 C53 -168.5(4) . . . . ?
C53 C48 C49 C50 172.8(4) . . . . ?
C55 P2 C33 C34 -17.4(4) . . . . ?
C55 P2 C33 C38 159.1(3) . . . . ?
C55 P2 C60A C61A 71.8(3) . . . . ?
C55 P2 C60A C64A -47.4(8) . . . . ?
C55 P2 C60B C61B 71.8(3) . . . . ?
C55 P2 C60B C64B -53.8(7) . . . . ?
C55 C56 C57 C58 -12.7(5) . . . . ?
C56 C55 C59 C58 37.1(4) . . . . ?
C56 C57 C58 C59 36.4(4) . . . . ?
C57 C58 C59 C55 -45.8(4) . . . . ?
C59 C55 C56 C57 -15.2(4) . . . . ?
C60A P2 C33 C34 101.9(3) . . . . ?
C60A P2 C33 C38 -81.6(3) . . . . ?
C60A P2 C55 C56 91.3(3) . . . . ?
C60A P2 C55 C59 -32.0(3) . . . . ?
C60A C61A C62A C63A 21.0(11) . . . . ?
C61A C60A C64A C63A 41.8(10) . . . . ?
C61A C62A C63A C64A 6.7(15) . . . . ?
C62A C63A C64A C60A -29.9(14) . . . . ?
C64A C60A C61A C62A -41.0(9) . . . . ?
C60B P2 C33 C34 101.9(3) . . . . ?
C60B P2 C33 C38 -81.6(3) . . . . ?
C60B P2 C55 C56 91.3(3) . . . . ?
C60B P2 C55 C59 -32.0(3) . . . . ?
C60B C61B C62B C63B 16.6(11) . . . . ?
C61B C60B C64B C63B 1.3(12) . . . . ?
C61B C62B C63B C64B -16.0(12) . . . . ?
C62B C63B C64B C60B 9.1(13) . . . . ?
C64B C60B C61B C62B -10.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cla0621a
_database_code_depnum_ccdc_archive 'CCDC 2158769'
loop_
_audit_author_name
_audit_author_address
'Celia Maya'
;University of Seville
Spain
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            
;
        Celia M. Maya
        Departamento de Qímica Inorgánica
        Universidad de Sevilla
        Apdo 1203
        41071 SEVILLA
        Spain
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Cl2 N O P Pd, C H2 Cl2'
_chemical_formula_sum            'C29 H38 Cl4 N O P Pd'
_chemical_formula_weight         695.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6446(16)
_cell_length_b                   22.8590(14)
_cell_length_c                   11.6653(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.717(3)
_cell_angle_gamma                90
_cell_volume                     6125.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8416.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            138141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         24.560
_diffrn_reflns_theta_min         1.566
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13545
_reflns_number_total             20727
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.847
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.141
_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     697
_refine_ls_number_reflns         20727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.028
_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)+(0.0359P)²+3.3961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C57)=Sof(H57B)=Sof(H57A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B),
 C57(H57B,H57A), C57A(H57C,H57D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C45(H45),
  C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd2 Pd 0.00474(2) 0.65081(2) 0.38095(2) 0.01224(5) Uani 1 1 d . . . . .
Cl4 Cl -0.05543(3) 0.72006(3) 0.27191(6) 0.01712(14) Uani 1 1 d . . . . .
Cl3 Cl 0.06708(3) 0.58906(3) 0.50901(6) 0.01814(14) Uani 1 1 d . . . . .
P2 P 0.07995(3) 0.67516(3) 0.30378(6) 0.01193(14) Uani 1 1 d . . . . .
Pd1 Pd 0.48952(2) 0.36237(2) 0.88083(2) 0.01618(6) Uani 1 1 d . . . . .
P1 P 0.41685(3) 0.33137(3) 0.73261(6) 0.01444(15) Uani 1 1 d . . . . .
Cl1 Cl 0.55029(3) 0.28844(3) 0.84839(6) 0.02010(15) Uani 1 1 d . . . . .
Cl2 Cl 0.42705(3) 0.43087(4) 0.93178(6) 0.02273(16) Uani 1 1 d . . . . .
C1 C 0.38404(11) 0.38844(12) 0.6252(2) 0.0134(5) Uani 1 1 d . . . . .
C6 C 0.42239(11) 0.42542(13) 0.5829(2) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.26053(11) 0.30853(14) 0.5414(3) 0.0187(6) Uani 1 1 d . . . . .
C7 C 0.27764(11) 0.35807(13) 0.6112(2) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.32331(11) 0.39751(13) 0.5839(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.25002(12) 0.37308(15) 0.7015(3) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.21951(12) 0.27098(15) 0.5705(3) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.209035 0.236985 0.526810 0.031 Uiso 1 1 calc R U . . .
C4 C 0.34139(13) 0.48207(15) 0.4729(3) 0.0278(7) Uani 1 1 d . . . . .
H4 H 0.327210 0.513977 0.425287 0.033 Uiso 1 1 calc R U . . .
C5 C 0.40089(12) 0.47210(14) 0.5094(3) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.426630 0.496995 0.484261 0.028 Uiso 1 1 calc R U . . .
C3 C 0.30360(12) 0.44392(15) 0.5085(3) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.263719 0.449525 0.481012 0.031 Uiso 1 1 calc R U . . .
C11 C 0.20870(12) 0.33430(16) 0.7262(3) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.190520 0.342954 0.786620 0.031 Uiso 1 1 calc R U . . .
C10 C 0.19444(12) 0.28328(16) 0.6621(3) 0.0298(8) Uani 1 1 d . . . . .
H10 H 0.167815 0.257337 0.681250 0.036 Uiso 1 1 calc R U . . .
C14 C 0.26460(14) 0.42862(17) 0.7701(3) 0.0332(8) Uani 1 1 d . . . . .
H14A H 0.305621 0.429739 0.805414 0.050 Uiso 1 1 calc R U . . .
H14B H 0.243402 0.430296 0.830724 0.050 Uiso 1 1 calc R U . . .
H14C H 0.254141 0.461459 0.718056 0.050 Uiso 1 1 calc R U . . .
C13 C 0.28332(13) 0.29603(16) 0.4342(3) 0.0291(8) Uani 1 1 d . . . . .
H13A H 0.258826 0.314670 0.366662 0.044 Uiso 1 1 calc R U . . .
H13B H 0.283444 0.254559 0.421336 0.044 Uiso 1 1 calc R U . . .
H13C H 0.322262 0.310877 0.446160 0.044 Uiso 1 1 calc R U . . .
C19 C 0.56570(12) 0.35933(13) 0.5599(2) 0.0182(6) Uani 1 1 d . . . . .
H19 H 0.579039 0.330941 0.515617 0.022 Uiso 1 1 calc R U . . .
C20 C 0.50639(11) 0.37248(13) 0.5356(2) 0.0145(5) Uani 1 1 d . . . . .
C21 C 0.50800(13) 0.49741(14) 0.7532(3) 0.0224(6) Uani 1 1 d . . . . .
H21A H 0.535331 0.503327 0.827478 0.034 Uiso 1 1 calc R U . . .
H21B H 0.470098 0.490019 0.766448 0.034 Uiso 1 1 calc R U . . .
H21C H 0.506602 0.531773 0.705259 0.034 Uiso 1 1 calc R U . . .
C22 C 0.46597(12) 0.34447(14) 0.4289(2) 0.0194(6) Uani 1 1 d . . . . .
H22A H 0.462430 0.369612 0.361645 0.029 Uiso 1 1 calc R U . . .
H22B H 0.428309 0.338678 0.444603 0.029 Uiso 1 1 calc R U . . .
H22C H 0.481652 0.307419 0.413012 0.029 Uiso 1 1 calc R U . . .
C17 C 0.58527(11) 0.43161(14) 0.7116(2) 0.0191(6) Uani 1 1 d . . . . .
H17 H 0.612033 0.451931 0.769136 0.023 Uiso 1 1 calc R U . . .
C18 C 0.60472(12) 0.38791(14) 0.6488(3) 0.0200(6) Uani 1 1 d . . . . .
H18 H 0.643934 0.377828 0.666291 0.024 Uiso 1 1 calc R U . . .
C16 C 0.52679(12) 0.44583(13) 0.6909(2) 0.0163(6) Uani 1 1 d . . . . .
C15 C 0.48659(11) 0.41355(13) 0.6060(2) 0.0144(5) Uani 1 1 d . . . . .
N1 N 0.55124(10) 0.38901(12) 1.0367(2) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.535939 0.425050 1.063424 0.025 Uiso 1 1 calc R U . . .
C25 C 0.55244(12) 0.34483(16) 1.1304(3) 0.0268(7) Uani 1 1 d . . . . .
H25A H 0.563820 0.307261 1.104381 0.032 Uiso 1 1 calc R U . . .
H25B H 0.513664 0.340743 1.143744 0.032 Uiso 1 1 calc R U . . .
C28 C 0.61094(12) 0.40247(15) 1.0269(3) 0.0256(7) Uani 1 1 d . . . . .
H28A H 0.609870 0.435238 0.973597 0.031 Uiso 1 1 calc R U . . .
H28B H 0.626680 0.368995 0.993829 0.031 Uiso 1 1 calc R U . . .
C27 C 0.65022(13) 0.41730(16) 1.1455(3) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.689395 0.424333 1.136569 0.034 Uiso 1 1 calc R U . . .
H27B H 0.636506 0.452803 1.175634 0.034 Uiso 1 1 calc R U . . .
C26 C 0.59454(13) 0.36176(18) 1.2453(3) 0.0320(8) Uani 1 1 d . . . . .
H26A H 0.581090 0.397283 1.275877 0.038 Uiso 1 1 calc R U . . .
H26B H 0.595789 0.330987 1.303141 0.038 Uiso 1 1 calc R U . . .
C30 C 0.07363(11) 0.57433(13) 0.1651(2) 0.0166(6) Uani 1 1 d . . . . .
C29 C 0.11213(11) 0.61300(12) 0.2405(2) 0.0131(5) Uani 1 1 d . . . . .
C43 C 0.21923(11) 0.64184(12) 0.3289(2) 0.0139(5) Uani 1 1 d . . . . .
C34 C 0.17228(11) 0.60073(13) 0.2665(2) 0.0158(6) Uani 1 1 d . . . . .
C45 C 0.28185(12) 0.72433(14) 0.3225(3) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.295088 0.753680 0.280176 0.026 Uiso 1 1 calc R U . . .
C32 C 0.15298(13) 0.50944(15) 0.1592(3) 0.0282(8) Uani 1 1 d . . . . .
H32 H 0.166323 0.473898 0.137038 0.034 Uiso 1 1 calc R U . . .
C44 C 0.23927(11) 0.68527(13) 0.2634(2) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.09435(12) 0.52330(14) 0.1251(3) 0.0243(7) Uani 1 1 d . . . . .
H31 H 0.068746 0.498285 0.075273 0.029 Uiso 1 1 calc R U . . .
C33 C 0.19155(12) 0.54865(14) 0.2262(3) 0.0241(7) Uani 1 1 d . . . . .
H33 H 0.231143 0.540174 0.244891 0.029 Uiso 1 1 calc R U . . .
C46 C 0.30459(12) 0.71992(14) 0.4431(3) 0.0233(7) Uani 1 1 d . . . . .
H46 H 0.331782 0.747027 0.481970 0.028 Uiso 1 1 calc R U . . .
C47 C 0.28642(11) 0.67466(14) 0.5055(3) 0.0196(6) Uani 1 1 d . . . . .
H47 H 0.302624 0.671129 0.585989 0.024 Uiso 1 1 calc R U . . .
C48 C 0.24469(11) 0.63466(13) 0.4503(2) 0.0157(6) Uani 1 1 d . . . . .
C49 C 0.21770(13) 0.68987(16) 0.1315(3) 0.0259(7) Uani 1 1 d . . . . .
H49A H 0.238136 0.662269 0.094158 0.039 Uiso 1 1 calc R U . . .
H49B H 0.224454 0.728747 0.106665 0.039 Uiso 1 1 calc R U . . .
H49C H 0.176757 0.681520 0.109706 0.039 Uiso 1 1 calc R U . . .
C50 C 0.22643(12) 0.58571(14) 0.5195(3) 0.0228(7) Uani 1 1 d . . . . .
H50A H 0.186763 0.591518 0.523751 0.034 Uiso 1 1 calc R U . . .
H50B H 0.251090 0.585188 0.597816 0.034 Uiso 1 1 calc R U . . .
H50C H 0.229763 0.549125 0.481252 0.034 Uiso 1 1 calc R U . . .
N2 N -0.06463(9) 0.63183(10) 0.4636(2) 0.0138(5) Uani 1 1 d . . . . .
H2 H -0.099518 0.650404 0.414968 0.017 Uiso 1 1 calc R U . . .
C56 C -0.05460(13) 0.65929(15) 0.5816(3) 0.0225(6) Uani 1 1 d . . . . .
H56A H -0.051089 0.701286 0.573589 0.027 Uiso 1 1 calc R U . . .
H56B H -0.018195 0.644955 0.630552 0.027 Uiso 1 1 calc R U . . .
C53 C -0.07906(12) 0.56905(13) 0.4719(3) 0.0210(6) Uani 1 1 d . . . . .
H53A H -0.044355 0.548106 0.512308 0.025 Uiso 1 1 calc R U . . .
H53B H -0.091630 0.552951 0.393060 0.025 Uiso 1 1 calc R U . . .
C55 C -0.10317(14) 0.64652(15) 0.6417(3) 0.0248(7) Uani 1 1 d . . . . .
H55A H -0.093903 0.663861 0.719834 0.030 Uiso 1 1 calc R U . . .
H55B H -0.138865 0.664305 0.596984 0.030 Uiso 1 1 calc R U . . .
C54 C -0.12645(13) 0.55973(15) 0.5374(3) 0.0258(7) Uani 1 1 d . . . . .
H54A H -0.162544 0.576486 0.492010 0.031 Uiso 1 1 calc R U . . .
H54B H -0.132529 0.518105 0.545287 0.031 Uiso 1 1 calc R U . . .
C35 C 0.00950(11) 0.58683(13) 0.1203(2) 0.0151(5) Uani 1 1 d . . . . .
C40 C -0.03105(11) 0.55629(13) 0.1679(2) 0.0163(6) Uani 1 1 d . . . . .
C37 C -0.06843(13) 0.63908(15) -0.0098(3) 0.0246(7) Uani 1 1 d . . . . .
H37 H -0.081186 0.666185 -0.069870 0.030 Uiso 1 1 calc R U . . .
C39 C -0.08995(12) 0.57067(15) 0.1282(3) 0.0225(7) Uani 1 1 d . . . . .
H39 H -0.117418 0.551466 0.159896 0.027 Uiso 1 1 calc R U . . .
C38 C -0.10787(12) 0.61280(15) 0.0431(3) 0.0240(7) Uani 1 1 d . . . . .
H38 H -0.146893 0.623533 0.021338 0.029 Uiso 1 1 calc R U . . .
C36 C -0.00931(12) 0.62538(14) 0.0258(2) 0.0197(6) Uani 1 1 d . . . . .
C42 C -0.01271(13) 0.50694(14) 0.2539(3) 0.0222(6) Uani 1 1 d . . . . .
H42A H 0.004632 0.476419 0.217211 0.033 Uiso 1 1 calc R U . . .
H42B H -0.046148 0.491837 0.277357 0.033 Uiso 1 1 calc R U . . .
H42C H 0.015095 0.521071 0.322137 0.033 Uiso 1 1 calc R U . . .
C41 C 0.03154(14) 0.64964(15) -0.0452(3) 0.0275(7) Uani 1 1 d . . . . .
H41A H 0.069602 0.654812 0.005577 0.041 Uiso 1 1 calc R U . . .
H41B H 0.017107 0.686652 -0.078665 0.041 Uiso 1 1 calc R U . . .
H41C H 0.033731 0.622811 -0.107260 0.041 Uiso 1 1 calc R U . . .
Cl8 Cl 0.29568(4) 0.47240(4) 1.09131(8) 0.0367(2) Uani 1 1 d . . . . .
C58 C 0.34371(14) 0.41568(16) 1.1525(3) 0.0310(8) Uani 1 1 d . . . . .
H58A H 0.358479 0.422678 1.236265 0.037 Uiso 1 1 calc R U . . .
H58B H 0.376544 0.415572 1.115980 0.037 Uiso 1 1 calc R U . . .
Cl7 Cl 0.30920(5) 0.34698(5) 1.13169(12) 0.0573(3) Uani 1 1 d . . . . .
Cl5 Cl 0.17844(10) 0.56202(9) 0.91557(16) 0.0491(8) Uani 0.595(5) 1 d . . P A 1
C57 C 0.1594(4) 0.5957(4) 0.7785(7) 0.044(2) Uani 0.595(5) 1 d . . P A 1
H57A H 0.117895 0.603605 0.758813 0.053 Uiso 0.595(5) 1 calc R U P A 1
H57B H 0.167496 0.569306 0.719303 0.053 Uiso 0.595(5) 1 calc R U P A 1
Cl6 Cl 0.19815(14) 0.66309(13) 0.7747(4) 0.0316(5) Uani 0.595(5) 1 d . . P A 1
C51 C 0.13183(11) 0.71063(13) 0.4238(2) 0.0155(6) Uani 1 1 d . . . . .
H51A H 0.112699 0.741457 0.455858 0.023 Uiso 1 1 calc R U . . .
H51B H 0.163182 0.726697 0.394436 0.023 Uiso 1 1 calc R U . . .
H51C H 0.146989 0.682476 0.484297 0.023 Uiso 1 1 calc R U . . .
C52 C 0.06689(12) 0.73376(13) 0.1955(2) 0.0180(6) Uani 1 1 d . . . . .
H52A H 0.035642 0.722907 0.130191 0.027 Uiso 1 1 calc R U . . .
H52B H 0.101520 0.740541 0.168057 0.027 Uiso 1 1 calc R U . . .
H52C H 0.056617 0.768813 0.231168 0.027 Uiso 1 1 calc R U . . .
C23 C 0.36529(12) 0.30037(14) 0.8082(3) 0.0213(6) Uani 1 1 d . . . . .
H23A H 0.384577 0.271861 0.864484 0.032 Uiso 1 1 calc R U . . .
H23B H 0.334174 0.281944 0.751831 0.032 Uiso 1 1 calc R U . . .
H23C H 0.349770 0.330851 0.848391 0.032 Uiso 1 1 calc R U . . .
C24 C 0.43169(12) 0.26850(14) 0.6489(3) 0.0215(6) Uani 1 1 d . . . . .
H24A H 0.463604 0.277309 0.614025 0.032 Uiso 1 1 calc R U . . .
H24B H 0.397753 0.259518 0.587944 0.032 Uiso 1 1 calc R U . . .
H24C H 0.441551 0.235478 0.700663 0.032 Uiso 1 1 calc R U . . .
O3 O -0.11191(9) 0.58585(10) 0.65154(19) 0.0273(5) Uani 1 1 d . . . . .
O1 O 0.65109(9) 0.37085(11) 1.22747(19) 0.0295(5) Uani 1 1 d . . . . .
Cl5A Cl 0.18947(13) 0.54181(15) 0.8259(6) 0.094(2) Uani 0.405(5) 1 d . . P A 2
C57A C 0.1503(5) 0.6080(5) 0.8103(10) 0.030(3) Uiso 0.405(5) 1 d . . P A 2
H57C H 0.118674 0.606463 0.740088 0.036 Uiso 0.405(5) 1 calc R U P A 2
H57D H 0.133743 0.613818 0.877941 0.036 Uiso 0.405(5) 1 calc R U P A 2
Cl6A Cl 0.1948(3) 0.6638(3) 0.7997(5) 0.0444(16) Uiso 0.405(5) 1 d . . 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
Pd2 Cl4 2.3000(7) . ?
Pd2 Cl3 2.3136(7) . ?
Pd2 P2 2.2454(7) . ?
Pd2 N2 2.135(2) . ?
P2 C29 1.847(3) . ?
P2 C51 1.818(3) . ?
P2 C52 1.816(3) . ?
Pd1 P1 2.2439(8) . ?
Pd1 Cl1 2.3070(8) . ?
Pd1 Cl2 2.3244(8) . ?
Pd1 N1 2.133(2) . ?
P1 C1 1.847(3) . ?
P1 C23 1.810(3) . ?
P1 C24 1.817(3) . ?
C1 C6 1.411(4) . ?
C1 C2 1.417(4) . ?
C6 C5 1.388(4) . ?
C6 C15 1.502(4) . ?
C8 C7 1.397(4) . ?
C8 C9 1.396(4) . ?
C8 C13 1.501(4) . ?
C7 C2 1.498(4) . ?
C7 C12 1.407(4) . ?
C2 C3 1.386(4) . ?
C12 C11 1.399(4) . ?
C12 C14 1.497(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C4 C3 1.381(4) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(4) . ?
C19 C18 1.378(4) . ?
C20 C22 1.519(4) . ?
C20 C15 1.399(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C16 1.506(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C16 1.385(4) . ?
C18 H18 0.9300 . ?
C16 C15 1.408(4) . ?
N1 H1 0.9800 . ?
N1 C25 1.484(4) . ?
N1 C28 1.475(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.518(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.511(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 O1 1.425(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 O1 1.417(4) . ?
C30 C29 1.416(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.509(4) . ?
C29 C34 1.410(4) . ?
C43 C34 1.504(4) . ?
C43 C44 1.402(4) . ?
C43 C48 1.411(4) . ?
C34 C33 1.396(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.399(4) . ?
C45 C46 1.385(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C32 C33 1.381(4) . ?
C44 C49 1.505(4) . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(4) . ?
C48 C50 1.502(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N2 H2 0.9800 . ?
N2 C56 1.480(4) . ?
N2 C53 1.484(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.509(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.513(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 O3 1.411(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 O3 1.425(4) . ?
C35 C40 1.402(4) . ?
C35 C36 1.399(4) . ?
C40 C39 1.399(4) . ?
C40 C42 1.504(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(4) . ?
C37 C36 1.396(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(4) . ?
C38 H38 0.9300 . ?
C36 C41 1.518(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl8 C58 1.760(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 Cl7 1.760(4) . ?
Cl5 C57 1.735(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 Cl6 1.798(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl5A C57A 1.761(12) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A Cl6A 1.676(14) . ?

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
Cl4 Pd2 Cl3 173.16(3) . . ?
P2 Pd2 Cl4 93.01(3) . . ?
P2 Pd2 Cl3 88.07(3) . . ?
N2 Pd2 Cl4 87.06(6) . . ?
N2 Pd2 Cl3 91.41(6) . . ?
N2 Pd2 P2 176.13(7) . . ?
C29 P2 Pd2 114.21(9) . . ?
C51 P2 Pd2 104.82(9) . . ?
C51 P2 C29 112.59(12) . . ?
C52 P2 Pd2 116.19(9) . . ?
C52 P2 C29 107.93(13) . . ?
C52 P2 C51 100.29(13) . . ?
P1 Pd1 Cl1 92.01(3) . . ?
P1 Pd1 Cl2 89.60(3) . . ?
Cl1 Pd1 Cl2 173.57(3) . . ?
N1 Pd1 P1 172.43(7) . . ?
N1 Pd1 Cl1 91.26(7) . . ?
N1 Pd1 Cl2 86.42(7) . . ?
C1 P1 Pd1 114.91(9) . . ?
C23 P1 Pd1 103.26(10) . . ?
C23 P1 C1 112.58(13) . . ?
C23 P1 C24 100.96(15) . . ?
C24 P1 Pd1 116.97(10) . . ?
C24 P1 C1 107.31(13) . . ?
C6 C1 P1 117.30(19) . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 P1 124.2(2) . . ?
C1 C6 C15 122.3(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C15 117.2(2) . . ?
C7 C8 C13 121.9(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C13 119.5(3) . . ?
C8 C7 C2 119.2(2) . . ?
C8 C7 C12 120.8(3) . . ?
C12 C7 C2 119.9(3) . . ?
C1 C2 C7 124.3(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 116.4(2) . . ?
C7 C12 C14 121.2(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C14 120.8(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C22 118.8(2) . . ?
C19 C20 C15 119.0(3) . . ?
C15 C20 C22 122.1(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 C15 118.6(3) . . ?
C15 C16 C21 121.5(2) . . ?
C20 C15 C6 118.7(2) . . ?
C20 C15 C16 120.0(2) . . ?
C16 C15 C6 121.1(3) . . ?
Pd1 N1 H1 106.4 . . ?
C25 N1 Pd1 108.88(18) . . ?
C25 N1 H1 106.4 . . ?
C28 N1 Pd1 117.87(18) . . ?
C28 N1 H1 106.4 . . ?
C28 N1 C25 110.3(2) . . ?
N1 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
N1 C25 C26 111.8(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N1 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
N1 C28 C27 111.6(3) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O1 C27 C28 110.8(3) . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O1 C26 C25 110.6(3) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
C29 C30 C35 122.8(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 C35 116.7(2) . . ?
C30 C29 P2 117.62(19) . . ?
C34 C29 P2 123.8(2) . . ?
C34 C29 C30 118.5(2) . . ?
C44 C43 C34 119.0(2) . . ?
C44 C43 C48 120.7(2) . . ?
C48 C43 C34 120.2(2) . . ?
C29 C34 C43 124.8(2) . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C43 115.7(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C43 C44 C49 122.0(3) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 C49 119.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.5(3) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C50 121.2(3) . . ?
C47 C48 C43 118.4(3) . . ?
C47 C48 C50 120.4(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Pd2 N2 H2 106.4 . . ?
C56 N2 Pd2 111.28(17) . . ?
C56 N2 H2 106.4 . . ?
C56 N2 C53 109.7(2) . . ?
C53 N2 Pd2 116.06(17) . . ?
C53 N2 H2 106.4 . . ?
N2 C56 H56A 109.2 . . ?
N2 C56 H56B 109.2 . . ?
N2 C56 C55 112.2(2) . . ?
H56A C56 H56B 107.9 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
N2 C53 H53A 109.2 . . ?
N2 C53 H53B 109.2 . . ?
N2 C53 C54 112.2(2) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
O3 C55 C56 111.7(3) . . ?
O3 C55 H55A 109.3 . . ?
O3 C55 H55B 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
O3 C54 C53 111.7(2) . . ?
O3 C54 H54A 109.3 . . ?
O3 C54 H54B 109.3 . . ?
C40 C35 C30 119.6(3) . . ?
C36 C35 C30 119.8(3) . . ?
C36 C35 C40 120.4(3) . . ?
C35 C40 C42 121.4(2) . . ?
C39 C40 C35 118.2(3) . . ?
C39 C40 C42 120.2(3) . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C35 C36 C41 122.4(3) . . ?
C37 C36 C35 119.0(3) . . ?
C37 C36 C41 118.5(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl8 C58 H58A 109.3 . . ?
Cl8 C58 H58B 109.3 . . ?
Cl8 C58 Cl7 111.60(18) . . ?
H58A C58 H58B 108.0 . . ?
Cl7 C58 H58A 109.3 . . ?
Cl7 C58 H58B 109.3 . . ?
Cl5 C57 H57A 109.1 . . ?
Cl5 C57 H57B 109.1 . . ?
Cl5 C57 Cl6 112.4(4) . . ?
H57A C57 H57B 107.9 . . ?
Cl6 C57 H57A 109.1 . . ?
Cl6 C57 H57B 109.1 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C55 O3 C54 110.1(2) . . ?
C26 O1 C27 110.1(2) . . ?
Cl5A C57A H57C 109.7 . . ?
Cl5A C57A H57D 109.7 . . ?
H57C C57A H57D 108.2 . . ?
Cl6A C57A Cl5A 109.8(7) . . ?
Cl6A C57A H57C 109.7 . . ?
Cl6A C57A H57D 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 P2 C29 C30 47.1(2) . . . . ?
Pd2 P2 C29 C34 -130.3(2) . . . . ?
Pd2 N2 C56 C55 179.9(2) . . . . ?
Pd2 N2 C53 C54 177.0(2) . . . . ?
P2 C29 C34 C43 -12.6(4) . . . . ?
P2 C29 C34 C33 171.8(2) . . . . ?
Pd1 P1 C1 C6 46.8(2) . . . . ?
Pd1 P1 C1 C2 -132.6(2) . . . . ?
Pd1 N1 C25 C26 -178.6(2) . . . . ?
Pd1 N1 C28 C27 -176.8(2) . . . . ?
P1 C1 C6 C5 -174.9(2) . . . . ?
P1 C1 C6 C15 10.4(4) . . . . ?
P1 C1 C2 C7 -7.1(4) . . . . ?
P1 C1 C2 C3 176.2(2) . . . . ?
C1 C6 C5 C4 -2.2(5) . . . . ?
C1 C6 C15 C20 80.6(3) . . . . ?
C1 C6 C15 C16 -104.0(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C6 C1 C2 C7 173.4(3) . . . . ?
C6 C1 C2 C3 -3.2(4) . . . . ?
C8 C7 C2 C1 -84.8(4) . . . . ?
C8 C7 C2 C3 91.9(3) . . . . ?
C8 C7 C12 C11 5.6(4) . . . . ?
C8 C7 C12 C14 -174.9(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C7 C8 C9 C10 2.8(4) . . . . ?
C7 C2 C3 C4 -177.5(3) . . . . ?
C7 C12 C11 C10 -1.4(4) . . . . ?
C2 C1 C6 C5 4.6(4) . . . . ?
C2 C1 C6 C15 -170.1(3) . . . . ?
C2 C7 C12 C11 -178.4(3) . . . . ?
C2 C7 C12 C14 1.1(4) . . . . ?
C12 C7 C2 C1 99.1(3) . . . . ?
C12 C7 C2 C3 -84.2(3) . . . . ?
C12 C11 C10 C9 -2.1(5) . . . . ?
C9 C8 C7 C2 177.6(3) . . . . ?
C9 C8 C7 C12 -6.3(4) . . . . ?
C5 C6 C15 C20 -94.3(3) . . . . ?
C5 C6 C15 C16 81.2(4) . . . . ?
C5 C4 C3 C2 3.0(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C14 C12 C11 C10 179.1(3) . . . . ?
C13 C8 C7 C2 -4.6(4) . . . . ?
C13 C8 C7 C12 171.4(3) . . . . ?
C13 C8 C9 C10 -175.0(3) . . . . ?
C19 C20 C15 C6 -177.2(2) . . . . ?
C19 C20 C15 C16 7.3(4) . . . . ?
C20 C19 C18 C17 -2.4(4) . . . . ?
C21 C16 C15 C6 -6.3(4) . . . . ?
C21 C16 C15 C20 169.1(3) . . . . ?
C22 C20 C15 C6 6.6(4) . . . . ?
C22 C20 C15 C16 -168.9(3) . . . . ?
C17 C16 C15 C6 177.7(3) . . . . ?
C17 C16 C15 C20 -6.9(4) . . . . ?
C18 C19 C20 C22 173.7(3) . . . . ?
C18 C19 C20 C15 -2.6(4) . . . . ?
C18 C17 C16 C21 -174.3(3) . . . . ?
C18 C17 C16 C15 1.8(4) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C15 C6 C5 C4 172.8(3) . . . . ?
N1 C25 C26 O1 -56.1(4) . . . . ?
N1 C28 C27 O1 56.8(4) . . . . ?
C25 N1 C28 C27 -50.9(4) . . . . ?
C25 C26 O1 C27 61.1(4) . . . . ?
C28 N1 C25 C26 50.6(4) . . . . ?
C28 C27 O1 C26 -61.7(4) . . . . ?
C30 C29 C34 C43 170.0(3) . . . . ?
C30 C29 C34 C33 -5.6(4) . . . . ?
C30 C35 C40 C39 177.2(3) . . . . ?
C30 C35 C40 C42 -6.3(4) . . . . ?
C30 C35 C36 C37 -176.2(3) . . . . ?
C30 C35 C36 C41 8.2(4) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C29 C30 C35 C40 -105.6(3) . . . . ?
C29 C30 C35 C36 79.2(4) . . . . ?
C29 C34 C33 C32 1.4(5) . . . . ?
C43 C34 C33 C32 -174.6(3) . . . . ?
C34 C43 C44 C45 178.3(2) . . . . ?
C34 C43 C44 C49 -3.5(4) . . . . ?
C34 C43 C48 C47 -177.8(2) . . . . ?
C34 C43 C48 C50 0.9(4) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C44 C43 C34 C29 -83.5(3) . . . . ?
C44 C43 C34 C33 92.2(3) . . . . ?
C44 C43 C48 C47 5.5(4) . . . . ?
C44 C43 C48 C50 -175.7(3) . . . . ?
C44 C45 C46 C47 2.5(4) . . . . ?
C31 C30 C29 P2 -172.8(2) . . . . ?
C31 C30 C29 C34 4.8(4) . . . . ?
C31 C30 C35 C40 76.7(4) . . . . ?
C31 C30 C35 C36 -98.4(3) . . . . ?
C31 C32 C33 C34 3.8(5) . . . . ?
C33 C32 C31 C30 -4.7(5) . . . . ?
C46 C45 C44 C43 0.9(4) . . . . ?
C46 C45 C44 C49 -177.2(3) . . . . ?
C46 C47 C48 C43 -2.0(4) . . . . ?
C46 C47 C48 C50 179.2(3) . . . . ?
C48 C43 C34 C29 99.8(3) . . . . ?
C48 C43 C34 C33 -84.5(3) . . . . ?
C48 C43 C44 C45 -5.0(4) . . . . ?
C48 C43 C44 C49 173.1(3) . . . . ?
N2 C56 C55 O3 56.4(4) . . . . ?
N2 C53 C54 O3 -55.1(4) . . . . ?
C56 N2 C53 C54 49.8(3) . . . . ?
C56 C55 O3 C54 -59.8(3) . . . . ?
C53 N2 C56 C55 -50.2(3) . . . . ?
C53 C54 O3 C55 59.2(3) . . . . ?
C35 C30 C29 P2 9.6(4) . . . . ?
C35 C30 C29 C34 -172.8(3) . . . . ?
C35 C30 C31 C32 178.1(3) . . . . ?
C35 C40 C39 C38 1.3(4) . . . . ?
C40 C35 C36 C37 8.6(4) . . . . ?
C40 C35 C36 C41 -166.9(3) . . . . ?
C40 C39 C38 C37 4.0(5) . . . . ?
C38 C37 C36 C35 -3.3(5) . . . . ?
C38 C37 C36 C41 172.5(3) . . . . ?
C36 C35 C40 C39 -7.6(4) . . . . ?
C36 C35 C40 C42 168.9(3) . . . . ?
C36 C37 C38 C39 -3.0(5) . . . . ?
C42 C40 C39 C38 -175.2(3) . . . . ?
C51 P2 C29 C30 166.5(2) . . . . ?
C51 P2 C29 C34 -10.9(3) . . . . ?
C52 P2 C29 C30 -83.7(2) . . . . ?
C52 P2 C29 C34 98.8(2) . . . . ?
C23 P1 C1 C6 164.7(2) . . . . ?
C23 P1 C1 C2 -14.8(3) . . . . ?
C24 P1 C1 C6 -85.1(2) . . . . ?
C24 P1 C1 C2 95.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
