# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_4b
_database_code_depnum_ccdc_archive 'CCDC 1943362'
loop_
_audit_author_name
_audit_author_address
'Francisco Molina Gonzalez'
;CIQSO
Spain
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H46 Cl O P Pd, C4 H10 O'
_chemical_formula_sum            'C43 H56 Cl O2 P Pd'
_chemical_properties_physical    
'air-sensitive, moisture-sensitive,Air-sensitive,Moisture-sensitive'
_chemical_formula_weight         777.69
_exptl_crystal_recrystallization_method 
'Crystallised from a mixture of diethyl ether, pentane and hexane by cooling'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
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                   14.0644(5)
_cell_length_b                   13.7583(5)
_cell_length_c                   20.8100(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.162(2)
_cell_angle_gamma                90
_cell_volume                     3803.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1232 before and 0.0729 after correction. 
The Ratio of minimum to maximum transmission is 0.9121. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1632
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            124219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.138
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Bruker CHi Fixed Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I/mS high brilliance'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8772
_reflns_number_total             11130
_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       'Bruker Apex3, 2017'
_computing_data_collection       'Bruker Apex3, 2017'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.044
_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)+(0.0409P)²+5.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          
;
All H atoms were refined using a riding model, with a common U restrained
to be 1.2 (1.5 for methyl groups) times the equivalent isotropic displacement
parameter of the parent atom. 

Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C30(H30), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
 C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C16(H16), C20(H20),
 C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.34384(2) 0.36800(2) 0.71627(2) 0.02091(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36841(5) 0.44471(5) 0.82476(3) 0.02478(12) Uani 1 1 d . . . . .
P1 P 0.18718(5) 0.30247(5) 0.68437(3) 0.02056(12) Uani 1 1 d . . . . .
O1 O 0.44915(15) 0.80314(14) 0.44379(10) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.18371(18) 0.22945(18) 0.60865(11) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.27131(18) 0.23948(17) 0.59056(11) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.2847(2) 0.18505(18) 0.53782(12) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.344686 0.191997 0.526665 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2109(2) 0.12088(19) 0.50167(13) 0.0273(5) Uani 1 1 d . . . . .
H4 H 0.220547 0.082607 0.466311 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1228(2) 0.1127(2) 0.51729(13) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.072094 0.069043 0.491860 0.034 Uiso 1 1 calc R . . . .
C6 C 0.10660(19) 0.16686(19) 0.56931(12) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.0040(2) 0.1605(2) 0.57617(13) 0.0279(5) Uani 1 1 d . . . . .
C8 C -0.0205(2) 0.0861(2) 0.61444(14) 0.0317(6) Uani 1 1 d . . . . .
C9 C -0.1181(2) 0.0837(3) 0.61834(16) 0.0400(7) Uani 1 1 d . . . . .
H9 H -0.135349 0.035306 0.645190 0.048 Uiso 1 1 calc R . . . .
C10 C -0.1896(2) 0.1508(3) 0.58357(17) 0.0446(8) Uani 1 1 d . . . . .
H10 H -0.254951 0.149046 0.587526 0.054 Uiso 1 1 calc R . . . .
C11 C -0.1669(2) 0.2202(3) 0.54331(16) 0.0431(8) Uani 1 1 d . . . . .
H11 H -0.217193 0.264898 0.518839 0.052 Uiso 1 1 calc R . . . .
C12 C -0.0706(2) 0.2254(2) 0.53806(14) 0.0336(6) Uani 1 1 d . . . . .
C13 C 0.34681(18) 0.31765(18) 0.62247(11) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.44302(18) 0.29506(19) 0.67194(12) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.49792(19) 0.37742(19) 0.70277(12) 0.0247(5) Uani 1 1 d . . . . .
H15 H 0.559191 0.368147 0.743600 0.030 Uiso 1 1 calc R . . . .
C16 C 0.48478(19) 0.46988(19) 0.66669(12) 0.0240(5) Uani 1 1 d . . . . .
H16 H 0.526451 0.523060 0.687778 0.029 Uiso 1 1 calc R . . . .
C17 C 0.41579(19) 0.48305(18) 0.60451(12) 0.0228(5) Uani 1 1 d . . . . .
C18 C 0.34040(18) 0.40349(18) 0.57360(12) 0.0215(5) Uani 1 1 d . . . . .
H18 H 0.357733 0.377057 0.534072 0.026 Uiso 1 1 calc R . . . .
C19 C 0.41767(18) 0.56992(18) 0.56340(12) 0.0219(5) Uani 1 1 d . . . . .
C20 C 0.44793(19) 0.66061(19) 0.59312(13) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.461489 0.667886 0.640692 0.029 Uiso 1 1 calc R . . . .
C21 C 0.45885(19) 0.74053(19) 0.55543(13) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.479637 0.801471 0.576908 0.030 Uiso 1 1 calc R . . . .
C22 C 0.43896(19) 0.73010(18) 0.48600(13) 0.0233(5) Uani 1 1 d . . . . .
C23 C 0.4066(2) 0.64141(19) 0.45438(13) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.391886 0.634835 0.406646 0.031 Uiso 1 1 calc R . . . .
C24 C 0.39612(19) 0.56313(19) 0.49275(12) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.373644 0.502826 0.470770 0.030 Uiso 1 1 calc R . . . .
C25 C 0.0541(2) 0.0078(2) 0.64873(16) 0.0361(6) Uani 1 1 d . . . . .
H25A H 0.065601 -0.034461 0.614132 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.027204 -0.030734 0.678463 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.117755 0.037885 0.675878 0.054 Uiso 1 1 calc GR . . . .
C26 C -0.0506(2) 0.2978(3) 0.48947(16) 0.0420(7) Uani 1 1 d . . . . .
H26A H 0.017176 0.324968 0.509633 0.063 Uiso 1 1 calc GR . . . .
H26B H -0.100296 0.350326 0.480625 0.063 Uiso 1 1 calc GR . . . .
H26C H -0.055541 0.265188 0.446631 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.4761(2) 0.19378(19) 0.69519(13) 0.0260(5) Uani 1 1 d . . . . .
H27A H 0.522580 0.195544 0.742056 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.510170 0.165233 0.665481 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.417226 0.154308 0.693247 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.23280(19) 0.4439(2) 0.54490(14) 0.0294(5) Uani 1 1 d . . . . .
H28A H 0.186876 0.391925 0.521407 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.231035 0.496488 0.512758 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.211877 0.469089 0.582239 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.4725(2) 0.8973(2) 0.47303(15) 0.0325(6) Uani 1 1 d . . . . .
H29A H 0.420147 0.917746 0.491766 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.475595 0.943589 0.437968 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.537661 0.895522 0.509478 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.17770(19) 0.21465(19) 0.74855(12) 0.0236(5) Uani 1 1 d . . . . .
H30 H 0.115071 0.175164 0.729281 0.028 Uiso 1 1 calc R . . . .
C31 C 0.2700(2) 0.1461(2) 0.77049(13) 0.0287(5) Uani 1 1 d . . . . .
H31A H 0.258029 0.087648 0.741110 0.034 Uiso 1 1 calc R . . . .
H31B H 0.330997 0.179732 0.768131 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2814(2) 0.1187(2) 0.84334(14) 0.0320(6) Uani 1 1 d . . . . .
H32A H 0.232491 0.067735 0.844847 0.038 Uiso 1 1 calc R . . . .
H32B H 0.350349 0.095449 0.867952 0.038 Uiso 1 1 calc R . . . .
C33 C 0.2598(2) 0.2130(2) 0.87312(14) 0.0346(6) Uani 1 1 d . . . . .
H33A H 0.320965 0.254015 0.888395 0.042 Uiso 1 1 calc R . . . .
H33B H 0.236901 0.200191 0.912518 0.042 Uiso 1 1 calc R . . . .
C34 C 0.1770(2) 0.2636(2) 0.81631(12) 0.0267(5) Uani 1 1 d . . . . .
H34A H 0.190998 0.334066 0.815770 0.032 Uiso 1 1 calc R . . . .
H34B H 0.110843 0.254727 0.822668 0.032 Uiso 1 1 calc R . . . .
C35 C 0.0737(2) 0.3797(2) 0.66108(14) 0.0276(5) Uani 1 1 d . . . . .
H35 H 0.046231 0.381554 0.610261 0.033 Uiso 1 1 calc R . . . .
C36 C -0.0131(2) 0.3509(2) 0.68615(15) 0.0324(6) Uani 1 1 d . . . . .
H36A H 0.010322 0.341036 0.736042 0.039 Uiso 1 1 calc R . . . .
H36B H -0.046911 0.291004 0.663429 0.039 Uiso 1 1 calc R . . . .
C37 C -0.0827(2) 0.4394(3) 0.66550(18) 0.0434(8) Uani 1 1 d . . . . .
H37A H -0.124600 0.446044 0.695321 0.052 Uiso 1 1 calc R . . . .
H37B H -0.127574 0.433502 0.617753 0.052 Uiso 1 1 calc R . . . .
C38 C -0.0114(3) 0.5273(3) 0.6739(2) 0.0471(8) Uani 1 1 d . . . . .
H38A H -0.032507 0.568339 0.632553 0.056 Uiso 1 1 calc R . . . .
H38B H -0.012003 0.567480 0.713273 0.056 Uiso 1 1 calc R . . . .
C39 C 0.0944(2) 0.4853(2) 0.68559(17) 0.0368(6) Uani 1 1 d . . . . .
H39A H 0.129487 0.521147 0.658732 0.044 Uiso 1 1 calc R . . . .
H39B H 0.135692 0.487991 0.734308 0.044 Uiso 1 1 calc R . . . .
O2 O 0.72938(17) 0.33880(18) 0.80861(11) 0.0425(5) Uani 1 1 d . . . . .
C40 C 0.6730(3) 0.4435(3) 0.87898(16) 0.0419(7) Uani 1 1 d . . . . .
H40A H 0.603000 0.432021 0.850688 0.063 Uiso 1 1 calc GR . . . .
H40B H 0.699181 0.500317 0.861787 0.063 Uiso 1 1 calc GR . . . .
H40C H 0.676062 0.455422 0.926049 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.7348(2) 0.3569(3) 0.87657(16) 0.0391(7) Uani 1 1 d . . . . .
H41A H 0.805635 0.368273 0.904957 0.047 Uiso 1 1 calc R . . . .
H41B H 0.709635 0.299650 0.894947 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7810(3) 0.2525(3) 0.80204(19) 0.0595(11) Uani 1 1 d . . . . .
H42A H 0.755675 0.197138 0.822206 0.071 Uiso 1 1 calc R . . . .
H42B H 0.853797 0.259923 0.826938 0.071 Uiso 1 1 calc R . . . .
C43 C 0.7651(3) 0.2325(3) 0.72924(19) 0.0574(10) Uani 1 1 d . . . . .
H43A H 0.693006 0.224848 0.704773 0.086 Uiso 1 1 calc GR . . . .
H43B H 0.800529 0.172664 0.725195 0.086 Uiso 1 1 calc GR . . . .
H43C H 0.791417 0.286829 0.709643 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.4121(6) . ?
Pd1 P1 2.2688(7) . ?
Pd1 C13 2.085(2) . ?
Pd1 C14 2.156(2) . ?
Pd1 C15 2.279(3) . ?
P1 C1 1.856(2) . ?
P1 C30 1.838(3) . ?
P1 C35 1.845(3) . ?
O1 C22 1.373(3) . ?
O1 C29 1.423(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.392(3) . ?
C2 C13 1.504(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.498(4) . ?
C7 C8 1.407(4) . ?
C7 C12 1.408(4) . ?
C8 C9 1.403(4) . ?
C8 C25 1.509(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.396(4) . ?
C12 C26 1.510(5) . ?
C13 C14 1.440(3) . ?
C13 C18 1.542(3) . ?
C14 C15 1.402(4) . ?
C14 C27 1.498(4) . ?
C15 C16 1.458(4) . ?
C16 C17 1.351(3) . ?
C17 C18 1.513(3) . ?
C17 C19 1.475(3) . ?
C18 C28 1.537(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.388(4) . ?
C21 C22 1.386(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.377(4) . ?
C30 C31 1.548(4) . ?
C30 C34 1.565(3) . ?
C31 C32 1.519(4) . ?
C32 C33 1.511(4) . ?
C33 C34 1.527(4) . ?
C35 C36 1.529(4) . ?
C35 C39 1.535(4) . ?
C36 C37 1.533(4) . ?
C37 C38 1.545(5) . ?
C38 C39 1.540(4) . ?
O2 C41 1.413(4) . ?
O2 C42 1.421(4) . ?
C40 C41 1.486(5) . ?
C42 C43 1.483(5) . ?

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 105.95(2) . . ?
P1 Pd1 C15 149.10(7) . . ?
C13 Pd1 Cl1 168.84(7) . . ?
C13 Pd1 P1 84.84(7) . . ?
C13 Pd1 C14 39.65(9) . . ?
C13 Pd1 C15 65.87(9) . . ?
C14 Pd1 Cl1 133.64(7) . . ?
C14 Pd1 P1 113.10(7) . . ?
C14 Pd1 C15 36.74(9) . . ?
C15 Pd1 Cl1 103.93(6) . . ?
C1 P1 Pd1 102.47(8) . . ?
C30 P1 Pd1 110.10(8) . . ?
C30 P1 C1 105.85(11) . . ?
C30 P1 C35 107.86(12) . . ?
C35 P1 Pd1 121.41(9) . . ?
C35 P1 C1 108.02(12) . . ?
C22 O1 C29 116.8(2) . . ?
C2 C1 P1 113.10(17) . . ?
C2 C1 C6 118.4(2) . . ?
C6 C1 P1 128.45(19) . . ?
C1 C2 C13 120.3(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C13 118.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 119.6(2) . . ?
C4 C5 C6 121.8(2) . . ?
C1 C6 C7 124.0(2) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 116.8(2) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 C12 120.3(3) . . ?
C12 C7 C6 118.2(3) . . ?
C7 C8 C25 121.7(3) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 C25 119.8(3) . . ?
C10 C9 C8 120.8(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 120.6(3) . . ?
C7 C12 C26 121.8(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C12 C26 119.1(3) . . ?
C2 C13 Pd1 115.01(16) . . ?
C2 C13 C18 112.12(19) . . ?
C14 C13 Pd1 72.85(14) . . ?
C14 C13 C2 121.5(2) . . ?
C14 C13 C18 118.3(2) . . ?
C18 C13 Pd1 110.38(16) . . ?
C13 C14 Pd1 67.50(13) . . ?
C13 C14 C27 123.4(2) . . ?
C15 C14 Pd1 76.38(15) . . ?
C15 C14 C13 113.6(2) . . ?
C15 C14 C27 122.5(2) . . ?
C27 C14 Pd1 118.08(17) . . ?
C14 C15 Pd1 66.88(14) . . ?
C14 C15 C16 120.8(2) . . ?
C16 C15 Pd1 98.52(16) . . ?
C17 C16 C15 122.7(2) . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 C19 121.4(2) . . ?
C19 C17 C18 118.9(2) . . ?
C17 C18 C13 113.13(19) . . ?
C17 C18 C28 111.5(2) . . ?
C28 C18 C13 111.7(2) . . ?
C20 C19 C17 121.9(2) . . ?
C20 C19 C24 117.0(2) . . ?
C24 C19 C17 121.0(2) . . ?
C21 C20 C19 122.1(2) . . ?
C22 C21 C20 119.0(2) . . ?
O1 C22 C21 124.3(2) . . ?
O1 C22 C23 115.2(2) . . ?
C21 C22 C23 120.5(2) . . ?
C24 C23 C22 119.5(2) . . ?
C23 C24 C19 121.9(2) . . ?
C31 C30 P1 111.17(17) . . ?
C31 C30 C34 104.4(2) . . ?
C34 C30 P1 113.27(18) . . ?
C32 C31 C30 104.4(2) . . ?
C33 C32 C31 103.2(2) . . ?
C32 C33 C34 106.2(2) . . ?
C33 C34 C30 105.8(2) . . ?
C36 C35 P1 118.6(2) . . ?
C36 C35 C39 102.6(2) . . ?
C39 C35 P1 113.85(19) . . ?
C35 C36 C37 101.9(2) . . ?
C36 C37 C38 105.0(2) . . ?
C39 C38 C37 106.4(3) . . ?
C35 C39 C38 103.6(3) . . ?
C41 O2 C42 112.4(3) . . ?
O2 C41 C40 109.6(3) . . ?
O2 C42 C43 110.1(3) . . ?

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 -3.69(19) . . . . ?
Pd1 P1 C1 C6 175.6(2) . . . . ?
Pd1 P1 C30 C31 -46.01(19) . . . . ?
Pd1 P1 C30 C34 71.20(18) . . . . ?
Pd1 P1 C35 C36 -138.49(18) . . . . ?
Pd1 P1 C35 C39 -17.6(2) . . . . ?
Pd1 C13 C14 C15 -62.69(19) . . . . ?
Pd1 C13 C14 C27 109.7(2) . . . . ?
Pd1 C13 C18 C17 50.5(2) . . . . ?
Pd1 C13 C18 C28 -76.4(2) . . . . ?
Pd1 C14 C15 C16 -86.2(2) . . . . ?
Pd1 C15 C16 C17 -63.8(3) . . . . ?
P1 C1 C2 C3 175.67(19) . . . . ?
P1 C1 C2 C13 -11.5(3) . . . . ?
P1 C1 C6 C5 -175.0(2) . . . . ?
P1 C1 C6 C7 10.1(4) . . . . ?
P1 C30 C31 C32 150.93(19) . . . . ?
P1 C30 C34 C33 -127.3(2) . . . . ?
P1 C35 C36 C37 172.0(2) . . . . ?
P1 C35 C39 C38 -168.4(2) . . . . ?
O1 C22 C23 C24 178.7(2) . . . . ?
C1 P1 C30 C31 64.0(2) . . . . ?
C1 P1 C30 C34 -178.74(17) . . . . ?
C1 P1 C35 C36 103.8(2) . . . . ?
C1 P1 C35 C39 -135.3(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C13 Pd1 23.1(3) . . . . ?
C1 C2 C13 C14 107.7(3) . . . . ?
C1 C2 C13 C18 -104.1(2) . . . . ?
C1 C6 C7 C8 -98.8(3) . . . . ?
C1 C6 C7 C12 87.1(3) . . . . ?
C2 C1 C6 C5 4.3(4) . . . . ?
C2 C1 C6 C7 -170.6(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C13 C14 Pd1 -109.3(2) . . . . ?
C2 C13 C14 C15 -172.0(2) . . . . ?
C2 C13 C14 C27 0.4(4) . . . . ?
C2 C13 C18 C17 -179.9(2) . . . . ?
C2 C13 C18 C28 53.3(3) . . . . ?
C3 C2 C13 Pd1 -163.84(18) . . . . ?
C3 C2 C13 C14 -79.3(3) . . . . ?
C3 C2 C13 C18 69.0(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C7 173.1(3) . . . . ?
C5 C6 C7 C8 86.2(3) . . . . ?
C5 C6 C7 C12 -87.9(3) . . . . ?
C6 C1 C2 C3 -3.7(4) . . . . ?
C6 C1 C2 C13 169.1(2) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C6 C7 C8 C25 -1.7(4) . . . . ?
C6 C7 C12 C11 179.5(3) . . . . ?
C6 C7 C12 C26 2.1(4) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C8 C7 C12 C11 5.3(4) . . . . ?
C8 C7 C12 C26 -172.1(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C10 C11 C12 C7 -1.8(4) . . . . ?
C10 C11 C12 C26 175.6(3) . . . . ?
C12 C7 C8 C9 -5.4(4) . . . . ?
C12 C7 C8 C25 172.3(3) . . . . ?
C13 C2 C3 C4 -172.1(2) . . . . ?
C13 C14 C15 Pd1 57.64(18) . . . . ?
C13 C14 C15 C16 -28.5(3) . . . . ?
C14 C13 C18 C17 -30.5(3) . . . . ?
C14 C13 C18 C28 -157.3(2) . . . . ?
C14 C15 C16 C17 4.3(4) . . . . ?
C15 C16 C17 C18 7.3(4) . . . . ?
C15 C16 C17 C19 -167.4(2) . . . . ?
C16 C17 C18 C13 5.5(3) . . . . ?
C16 C17 C18 C28 132.4(3) . . . . ?
C16 C17 C19 C20 -34.4(4) . . . . ?
C16 C17 C19 C24 140.8(3) . . . . ?
C17 C19 C20 C21 173.9(2) . . . . ?
C17 C19 C24 C23 -173.8(2) . . . . ?
C18 C13 C14 Pd1 104.3(2) . . . . ?
C18 C13 C14 C15 41.6(3) . . . . ?
C18 C13 C14 C27 -146.0(2) . . . . ?
C18 C17 C19 C20 150.9(2) . . . . ?
C18 C17 C19 C24 -34.0(3) . . . . ?
C19 C17 C18 C13 -179.7(2) . . . . ?
C19 C17 C18 C28 -52.8(3) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C20 C21 C22 O1 -178.6(2) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C24 C19 C20 C21 -1.5(4) . . . . ?
C25 C8 C9 C10 -175.6(3) . . . . ?
C27 C14 C15 Pd1 -114.8(2) . . . . ?
C27 C14 C15 C16 159.0(2) . . . . ?
C29 O1 C22 C21 -6.2(4) . . . . ?
C29 O1 C22 C23 174.0(2) . . . . ?
C30 P1 C1 C2 -119.08(19) . . . . ?
C30 P1 C1 C6 60.2(2) . . . . ?
C30 P1 C35 C36 -10.2(2) . . . . ?
C30 P1 C35 C39 110.7(2) . . . . ?
C30 C31 C32 C33 -40.1(3) . . . . ?
C31 C30 C34 C33 -6.2(3) . . . . ?
C31 C32 C33 C34 36.4(3) . . . . ?
C32 C33 C34 C30 -18.5(3) . . . . ?
C34 C30 C31 C32 28.4(3) . . . . ?
C35 P1 C1 C2 125.60(19) . . . . ?
C35 P1 C1 C6 -55.1(3) . . . . ?
C35 P1 C30 C31 179.47(18) . . . . ?
C35 P1 C30 C34 -63.3(2) . . . . ?
C35 C36 C37 C38 -34.4(3) . . . . ?
C36 C35 C39 C38 -38.9(3) . . . . ?
C36 C37 C38 C39 10.6(4) . . . . ?
C37 C38 C39 C35 17.3(3) . . . . ?
C39 C35 C36 C37 45.5(3) . . . . ?
C41 O2 C42 C43 175.0(3) . . . . ?
C42 O2 C41 C40 -175.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a 150 micro/m MITEGEN holder in perfluoroether oil'
_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_2b
_database_code_depnum_ccdc_archive 'CCDC 1944960'
loop_
_audit_author_name
_audit_author_address
'Raquel J. Rama'
;Universidad de Sevilla
Spain
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2019-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C39 H46 Cl O P Pd'
_chemical_formula_sum            'C39 H46 Cl O P Pd'
_chemical_formula_weight         703.58
_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 0.0015 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 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 '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                   11.8653(5)
_cell_length_b                   12.3384(5)
_cell_length_c                   12.5433(5)
_cell_angle_alpha                82.432(2)
_cell_angle_beta                 75.828(2)
_cell_angle_gamma                69.560(2)
_cell_volume                     1666.18(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0730 before and 0.0371 after correction. The Ratio of minimum to maximum transmission is 0.8003. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23319
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.889
_diffrn_reflns_theta_min         1.392
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.869
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6640
_reflns_number_total             8083
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+3.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
;
_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 0.58931(2) 0.72658(2) 0.60193(2) 0.01249(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53901(6) 0.73272(5) 0.43065(6) 0.01664(13) Uani 1 1 d . . . . .
P1 P 0.63026(6) 0.74776(5) 0.76304(6) 0.01172(13) Uani 1 1 d . . . . .
O1 O 0.08357(18) 1.11521(17) 0.6855(2) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.7568(2) 0.6143(2) 0.7898(2) 0.0120(5) Uani 1 1 d . . . . .
C2 C 0.7895(2) 0.5264(2) 0.7158(2) 0.0136(5) Uani 1 1 d . . . . .
C3 C 0.8715(2) 0.4163(2) 0.7366(2) 0.0161(5) Uani 1 1 d . . . . .
H3 H 0.8926 0.3578 0.6860 0.019 Uiso 1 1 calc R . . . .
C4 C 0.9221(2) 0.3909(2) 0.8283(2) 0.0181(6) Uani 1 1 d . . . . .
H4 H 0.9743 0.3149 0.8431 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8952(2) 0.4783(2) 0.8984(2) 0.0168(5) Uani 1 1 d . . . . .
H5 H 0.9322 0.4619 0.9605 0.020 Uiso 1 1 calc R . . . .
C6 C 0.8155(2) 0.5902(2) 0.8810(2) 0.0141(5) Uani 1 1 d . . . . .
C7 C 0.8101(2) 0.6781(2) 0.9557(2) 0.0143(5) Uani 1 1 d . . . . .
C8 C 0.8930(2) 0.7405(2) 0.9216(2) 0.0170(5) Uani 1 1 d . . . . .
C9 C 0.8889(3) 0.8239(2) 0.9891(3) 0.0223(6) Uani 1 1 d . . . . .
H9 H 0.9431 0.8679 0.9657 0.027 Uiso 1 1 calc R . . . .
C10 C 0.8066(3) 0.8432(3) 1.0899(3) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.8013 0.9030 1.1335 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7323(3) 0.7752(3) 1.1269(3) 0.0233(6) Uani 1 1 d . . . . .
H11 H 0.6789 0.7862 1.1976 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7343(2) 0.6907(2) 1.0620(2) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.7504(2) 0.5407(2) 0.6082(2) 0.0134(5) Uani 1 1 d . . . . .
C14 C 0.6832(2) 0.4701(2) 0.5919(2) 0.0168(5) Uani 1 1 d . . . . .
C15 C 0.6860(3) 0.4468(2) 0.4868(3) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.6415 0.3997 0.4762 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7533(3) 0.4914(2) 0.3956(3) 0.0227(6) Uani 1 1 d . . . . .
H16 H 0.7565 0.4725 0.3236 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8151(3) 0.5628(2) 0.4094(2) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.8580 0.5950 0.3464 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8159(2) 0.5888(2) 0.5142(2) 0.0160(5) Uani 1 1 d . . . . .
C19 C 0.4288(2) 0.8556(2) 0.6362(2) 0.0131(5) Uani 1 1 d . . . . .
C20 C 0.3227(2) 0.8244(2) 0.6641(2) 0.0170(5) Uani 1 1 d . . . . .
H20 H 0.3301 0.7448 0.6717 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2053(3) 0.9083(2) 0.6811(2) 0.0178(6) Uani 1 1 d . . . . .
H21 H 0.1338 0.8858 0.7009 0.021 Uiso 1 1 calc R . . . .
C22 C 0.1947(2) 1.0255(2) 0.6685(2) 0.0169(5) Uani 1 1 d . . . . .
C23 C 0.2994(2) 1.0577(2) 0.6382(2) 0.0151(5) Uani 1 1 d . . . . .
H23 H 0.2920 1.1374 0.6281 0.018 Uiso 1 1 calc R . . . .
C24 C 0.4156(2) 0.9732(2) 0.6225(2) 0.0142(5) Uani 1 1 d . . . . .
H24 H 0.4869 0.9960 0.6021 0.017 Uiso 1 1 calc R . . . .
C25 C 0.9889(3) 0.7169(3) 0.8162(3) 0.0233(6) Uani 1 1 d . . . . .
H25A H 1.0544 0.7470 0.8188 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.9509 0.7551 0.7540 0.035 Uiso 1 1 calc GR . . . .
H25C H 1.0239 0.6333 0.8069 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.6609(3) 0.6108(3) 1.1101(3) 0.0273(7) Uani 1 1 d . . . . .
H26A H 0.6185 0.6018 1.0556 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.6001 0.6437 1.1759 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.7165 0.5350 1.1300 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.6138(3) 0.4170(3) 0.6889(3) 0.0236(6) Uani 1 1 d . . . . .
H27A H 0.5480 0.4005 0.6668 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.5779 0.4710 0.7484 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.6703 0.3448 0.7146 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.8994(2) 0.6537(2) 0.5241(2) 0.0189(6) Uani 1 1 d . . . . .
H28A H 0.8784 0.6797 0.5992 0.028 Uiso 1 1 calc GR . . . .
H28B H 0.8888 0.7211 0.4719 0.028 Uiso 1 1 calc GR . . . .
H28C H 0.9852 0.6026 0.5078 0.028 Uiso 1 1 calc GR . . . .
C29 C -0.0237(3) 1.0833(3) 0.7282(5) 0.0526(13) Uani 1 1 d . . . . .
H29A H -0.0953 1.1531 0.7463 0.079 Uiso 1 1 calc GR . . . .
H29B H -0.0134 1.0328 0.7947 0.079 Uiso 1 1 calc GR . . . .
H29C H -0.0365 1.0421 0.6729 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.5134(2) 0.7507(2) 0.8915(2) 0.0135(5) Uani 1 1 d . . . . .
H30 H 0.5543 0.7451 0.9538 0.016 Uiso 1 1 calc R . . . .
C31 C 0.4698(2) 0.6447(2) 0.9049(2) 0.0169(5) Uani 1 1 d . . . . .
H31A H 0.4507 0.6321 0.8360 0.020 Uiso 1 1 calc R . . . .
H31B H 0.5328 0.5737 0.9267 0.020 Uiso 1 1 calc R . . . .
C32 C 0.3538(3) 0.6782(2) 0.9966(3) 0.0217(6) Uani 1 1 d . . . . .
H32A H 0.3748 0.6717 1.0694 0.026 Uiso 1 1 calc R . . . .
H32B H 0.3027 0.6291 0.9986 0.026 Uiso 1 1 calc R . . . .
C33 C 0.2882(3) 0.8043(2) 0.9633(3) 0.0224(6) Uani 1 1 d . . . . .
H33A H 0.2338 0.8468 1.0286 0.027 Uiso 1 1 calc R . . . .
H33B H 0.2380 0.8083 0.9096 0.027 Uiso 1 1 calc R . . . .
C34 C 0.3918(2) 0.8564(2) 0.9111(2) 0.0164(5) Uani 1 1 d . . . . .
H34A H 0.3958 0.9098 0.9613 0.020 Uiso 1 1 calc R . . . .
H34B H 0.3773 0.8994 0.8406 0.020 Uiso 1 1 calc R . . . .
C35 C 0.6846(2) 0.8716(2) 0.7635(2) 0.0156(5) Uani 1 1 d . . . . .
H35 H 0.7498 0.8443 0.8078 0.019 Uiso 1 1 calc R . . . .
C36 C 0.7454(3) 0.9120(2) 0.6479(2) 0.0182(6) Uani 1 1 d . . . . .
H36A H 0.8359 0.8742 0.6331 0.022 Uiso 1 1 calc R . . . .
H36B H 0.7132 0.8929 0.5897 0.022 Uiso 1 1 calc R . . . .
C37 C 0.7111(3) 1.0450(2) 0.6515(3) 0.0251(7) Uani 1 1 d . . . . .
H37A H 0.7852 1.0687 0.6246 0.030 Uiso 1 1 calc R . . . .
H37B H 0.6507 1.0860 0.6053 0.030 Uiso 1 1 calc R . . . .
C38 C 0.6559(3) 1.0723(2) 0.7712(3) 0.0259(7) Uani 1 1 d . . . . .
H38A H 0.5973 1.1524 0.7779 0.031 Uiso 1 1 calc R . . . .
H38B H 0.7209 1.0630 0.8117 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5895(3) 0.9834(2) 0.8146(3) 0.0193(6) Uani 1 1 d . . . . .
H39A H 0.5116 1.0045 0.7891 0.023 Uiso 1 1 calc R . . . .
H39B H 0.5719 0.9755 0.8961 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3518(7) . ?
Pd1 P1 2.2575(7) . ?
Pd1 C13 2.426(2) . ?
Pd1 C19 2.002(2) . ?
P1 C1 1.858(3) . ?
P1 C30 1.845(3) . ?
P1 C35 1.855(3) . ?
O1 C22 1.383(3) . ?
O1 C29 1.423(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.427(4) . ?
C2 C3 1.402(3) . ?
C2 C13 1.502(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.400(3) . ?
C6 C7 1.500(4) . ?
C7 C8 1.408(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.396(4) . ?
C8 C25 1.504(4) . ?
C9 C10 1.386(5) . ?
C10 C11 1.382(4) . ?
C11 C12 1.395(4) . ?
C12 C26 1.509(4) . ?
C13 C14 1.431(4) . ?
C13 C18 1.427(4) . ?
C14 C15 1.377(4) . ?
C14 C27 1.505(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.396(4) . ?
C18 C28 1.510(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.395(3) . ?
C20 C21 1.401(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.395(4) . ?
C30 C31 1.542(3) . ?
C30 C34 1.562(3) . ?
C31 C32 1.530(4) . ?
C32 C33 1.531(4) . ?
C33 C34 1.548(4) . ?
C35 C36 1.557(4) . ?
C35 C39 1.542(4) . ?
C36 C37 1.551(4) . ?
C37 C38 1.514(5) . ?
C38 C39 1.536(4) . ?

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 C13 103.39(7) . . ?
P1 Pd1 Cl1 172.02(2) . . ?
P1 Pd1 C13 83.50(7) . . ?
C19 Pd1 Cl1 84.57(8) . . ?
C19 Pd1 P1 89.97(8) . . ?
C19 Pd1 C13 162.01(9) . . ?
C1 P1 Pd1 106.50(9) . . ?
C30 P1 Pd1 119.34(9) . . ?
C30 P1 C1 100.97(11) . . ?
C30 P1 C35 106.69(12) . . ?
C35 P1 Pd1 115.00(9) . . ?
C35 P1 C1 106.77(12) . . ?
C22 O1 C29 116.4(2) . . ?
C2 C1 P1 115.09(19) . . ?
C2 C1 C6 118.2(2) . . ?
C6 C1 P1 126.5(2) . . ?
C1 C2 C13 125.5(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C13 114.3(2) . . ?
C4 C3 C2 121.7(3) . . ?
C3 C4 C5 118.6(2) . . ?
C4 C5 C6 122.1(3) . . ?
C1 C6 C7 125.6(2) . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 115.0(2) . . ?
C8 C7 C6 118.1(2) . . ?
C12 C7 C6 121.9(2) . . ?
C12 C7 C8 119.8(3) . . ?
C7 C8 C25 121.7(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C25 119.1(3) . . ?
C10 C9 C8 120.7(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 121.1(3) . . ?
C7 C12 C26 121.8(3) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C26 119.2(3) . . ?
C2 C13 Pd1 108.22(16) . . ?
C14 C13 Pd1 97.55(17) . . ?
C14 C13 C2 118.4(2) . . ?
C18 C13 Pd1 83.85(15) . . ?
C18 C13 C2 118.8(2) . . ?
C18 C13 C14 118.9(3) . . ?
C13 C14 C27 120.5(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 C27 119.6(3) . . ?
C14 C15 C16 120.8(3) . . ?
C17 C16 C15 120.2(3) . . ?
C16 C17 C18 121.3(3) . . ?
C13 C18 C28 122.1(3) . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 C28 118.5(2) . . ?
C20 C19 Pd1 116.54(18) . . ?
C20 C19 C24 118.3(2) . . ?
C24 C19 Pd1 124.77(19) . . ?
C19 C20 C21 121.3(2) . . ?
C22 C21 C20 119.2(2) . . ?
O1 C22 C21 124.0(2) . . ?
O1 C22 C23 115.9(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 120.0(2) . . ?
C23 C24 C19 121.1(2) . . ?
C31 C30 P1 111.23(18) . . ?
C31 C30 C34 104.4(2) . . ?
C34 C30 P1 119.51(18) . . ?
C32 C31 C30 103.0(2) . . ?
C31 C32 C33 102.5(2) . . ?
C32 C33 C34 105.6(2) . . ?
C33 C34 C30 105.5(2) . . ?
C36 C35 P1 114.5(2) . . ?
C39 C35 P1 117.53(19) . . ?
C39 C35 C36 104.8(2) . . ?
C37 C36 C35 105.4(2) . . ?
C38 C37 C36 105.7(2) . . ?
C37 C38 C39 103.7(2) . . ?
C38 C39 C35 102.0(2) . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 1944961'
loop_
_audit_author_name
_audit_author_address
'Raquel J. Rama'
;Universidad de Sevilla
Spain
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Cl P Pd'
_chemical_formula_sum            'C34 H40 Cl P Pd'
_chemical_formula_weight         621.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 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 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8449(6)
_cell_length_b                   13.4470(6)
_cell_length_c                   15.8973(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.1371(14)
_cell_angle_gamma                90
_cell_volume                     2986.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8003
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.29


_exptl_crystal_description       irregular
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmidssion_factor_max  ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.421
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0730 before and 0.0371 after correction. The Ratio of minimum to maximum transmission is 0.8003. The λ/2 correction factor is 0.0000.'
_exptl_absorpt_special_details   ?

_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow

_exptl_crystal_recrystallization_method 
'Crystallised from a mixture of dichloromethane, pentane and hexane by cooling'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26078
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         22.041
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7465
_reflns_number_gt                6011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+5.4964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7465
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.84952(2) 0.11733(2) 0.23151(2) 0.01309(6) Uani 1 1 d . . . . .
Cl1 Cl 0.87896(5) -0.05413(5) 0.27580(5) 0.02382(15) Uani 1 1 d . . . . .
P1 P 0.94936(5) 0.16298(5) 0.17286(5) 0.01230(13) Uani 1 1 d . . . . .
C1 C 0.90717(17) 0.28997(17) 0.12711(17) 0.0121(5) Uani 1 1 d . . . . .
C2 C 0.83146(18) 0.32205(18) 0.14400(17) 0.0128(5) Uani 1 1 d . . . . .
C3 C 0.78395(19) 0.41074(19) 0.10584(18) 0.0164(5) Uani 1 1 d . . . . .
H3 H 0.732950 0.431463 0.117298 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8114(2) 0.46890(19) 0.05088(19) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.777017 0.527947 0.021966 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8889(2) 0.44135(19) 0.03786(19) 0.0177(5) Uani 1 1 d . . . . .
H5 H 0.908834 0.483647 0.002710 0.021 Uiso 1 1 calc R U . . .
C6 C 0.93791(18) 0.35277(18) 0.07542(17) 0.0133(5) Uani 1 1 d . . . . .
C7 C 1.02440(19) 0.33268(18) 0.06313(19) 0.0159(5) Uani 1 1 d . . . . .
C8 C 1.0158(2) 0.29044(19) -0.0217(2) 0.0192(5) Uani 1 1 d . . . . .
C9 C 1.0997(2) 0.2718(2) -0.0280(2) 0.0253(6) Uani 1 1 d . . . . .
H9 H 1.095106 0.242334 -0.084346 0.030 Uiso 1 1 calc R U . . .
C10 C 1.1881(2) 0.2950(2) 0.0452(2) 0.0296(7) Uani 1 1 d . . . . .
H10 H 1.244103 0.277566 0.041030 0.036 Uiso 1 1 calc R U . . .
C11 C 1.1962(2) 0.3440(2) 0.1254(2) 0.0280(6) Uani 1 1 d . . . . .
H11 H 1.257373 0.363633 0.174234 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1145(2) 0.3644(2) 0.1346(2) 0.0208(6) Uani 1 1 d . . . . .
C13 C 0.80815(18) 0.26624(18) 0.21245(18) 0.0125(5) Uani 1 1 d . . . . .
C14 C 0.72276(18) 0.20795(18) 0.18046(18) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.72011(19) 0.1496(2) 0.2526(2) 0.0184(5) Uani 1 1 d . . . . .
H15 H 0.669339 0.097601 0.234274 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77343(19) 0.17893(19) 0.35218(19) 0.0173(5) Uani 1 1 d . . . . .
H16 H 0.768059 0.139313 0.398905 0.021 Uiso 1 1 calc R U . . .
C17 C 0.83003(18) 0.25977(18) 0.38092(18) 0.0146(5) Uani 1 1 d . . . . .
C18 C 0.84682(18) 0.31950(18) 0.30920(18) 0.0146(5) Uani 1 1 d . . . . .
H18 H 0.808936 0.382189 0.297428 0.017 Uiso 1 1 calc R U . . .
C19 C 0.87260(18) 0.29502(19) 0.48071(18) 0.0149(5) Uani 1 1 d . . . . .
C20 C 0.9230(2) 0.2298(2) 0.5568(2) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.931492 0.162454 0.544415 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9610(2) 0.2632(2) 0.6510(2) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.994650 0.218392 0.702374 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9494(2) 0.3617(2) 0.6695(2) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.975947 0.384603 0.733472 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8993(2) 0.4264(2) 0.5947(2) 0.0246(6) Uani 1 1 d . . . . .
H23 H 0.890535 0.493592 0.607412 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8615(2) 0.3936(2) 0.5008(2) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.827945 0.438854 0.449844 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9205(2) 0.2682(2) -0.1052(2) 0.0259(6) Uani 1 1 d . . . . .
H25A H 0.869612 0.284590 -0.089095 0.039 Uiso 1 1 calc R U . . .
H25B H 0.917074 0.197409 -0.121151 0.039 Uiso 1 1 calc R U . . .
H25C H 0.912539 0.308070 -0.160109 0.039 Uiso 1 1 calc R U . . .
C26 C 1.1244(2) 0.4241(2) 0.2194(2) 0.0299(7) Uani 1 1 d . . . . .
H26A H 1.113587 0.494665 0.202155 0.045 Uiso 1 1 calc R U . . .
H26B H 1.188965 0.415262 0.272707 0.045 Uiso 1 1 calc R U . . .
H26C H 1.077148 0.401109 0.238371 0.045 Uiso 1 1 calc R U . . .
C27 C 0.64893(19) 0.1989(2) 0.0781(2) 0.0224(6) Uani 1 1 d . . . . .
H27A H 0.680069 0.202475 0.037579 0.034 Uiso 1 1 calc R U . . .
H27B H 0.602599 0.253252 0.061604 0.034 Uiso 1 1 calc R U . . .
H27C H 0.615737 0.135027 0.068020 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9514(2) 0.3507(2) 0.34895(19) 0.0232(6) Uani 1 1 d . . . . .
H28A H 0.970712 0.390044 0.407033 0.035 Uiso 1 1 calc R U . . .
H28B H 0.958862 0.390672 0.301337 0.035 Uiso 1 1 calc R U . . .
H28C H 0.991792 0.291245 0.363964 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9251(2) 0.08828(19) 0.06451(19) 0.0191(5) Uani 1 1 d . . . . .
H29 H 0.963901 0.114957 0.034972 0.023 Uiso 1 1 calc R U . . .
C30 C 0.8185(2) 0.0971(2) -0.0065(2) 0.0286(7) Uani 1 1 d . . . . .
H30A H 0.780590 0.070568 0.022393 0.043 Uiso 1 1 calc R U . . .
H30B H 0.804647 0.059135 -0.064245 0.043 Uiso 1 1 calc R U . . .
H30C H 0.802145 0.167132 -0.023183 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9505(3) -0.0197(2) 0.0912(3) 0.0370(8) Uani 1 1 d . . . . .
H31A H 1.018987 -0.025337 0.135616 0.055 Uiso 1 1 calc R U . . .
H31B H 0.935241 -0.058533 0.033582 0.055 Uiso 1 1 calc R U . . .
H31C H 0.913563 -0.045299 0.121605 0.055 Uiso 1 1 calc R U . . .
C32 C 1.08133(19) 0.1639(2) 0.2514(2) 0.0234(6) Uani 1 1 d . . . . .
H32 H 1.099432 0.234408 0.271799 0.028 Uiso 1 1 calc R U . . .
C33 C 1.1059(2) 0.1046(3) 0.3418(3) 0.0422(9) Uani 1 1 d . . . . .
H33A H 1.070167 0.131252 0.372933 0.063 Uiso 1 1 calc R U . . .
H33B H 1.174726 0.109673 0.385265 0.063 Uiso 1 1 calc R U . . .
H33C H 1.088691 0.034626 0.325173 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1442(2) 0.1298(3) 0.2069(3) 0.0354(8) Uani 1 1 d . . . . .
H34A H 1.141153 0.057223 0.200510 0.053 Uiso 1 1 calc R U . . .
H34B H 1.210582 0.150210 0.248102 0.053 Uiso 1 1 calc R U . . .
H34C H 1.120988 0.160245 0.143853 0.053 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 C13 2.084(2) . ?
Pd1 C14 2.154(2) . ?
Pd1 P1 2.2673(6) . ?
Pd1 C15 2.270(2) . ?
Pd1 Cl1 2.3915(7) . ?
P1 C1 1.853(2) . ?
P1 C32 1.862(3) . ?
P1 C29 1.871(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.388(4) . ?
C2 C13 1.504(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.388(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.497(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.408(4) . ?
C8 C9 1.402(4) . ?
C8 C25 1.497(4) . ?
C9 C10 1.371(5) . ?
C10 C11 1.386(4) . ?
C11 C12 1.396(4) . ?
C12 C26 1.512(4) . ?
C13 C14 1.433(3) . ?
C13 C18 1.538(3) . ?
C14 C15 1.406(4) . ?
C14 C27 1.495(4) . ?
C15 C16 1.454(4) . ?
C16 C17 1.345(4) . ?
C17 C19 1.479(3) . ?
C17 C18 1.517(3) . ?
C18 C28 1.528(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.393(4) . ?
C29 C31 1.514(4) . ?
C29 C30 1.530(4) . ?
C32 C33 1.525(4) . ?
C32 C34 1.538(4) . ?

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
C13 Pd1 C14 39.49(9) . . ?
C13 Pd1 P1 84.99(6) . . ?
C14 Pd1 P1 113.54(7) . . ?
C13 Pd1 C15 66.03(9) . . ?
C14 Pd1 C15 36.95(9) . . ?
P1 Pd1 C15 149.65(7) . . ?
C13 Pd1 Cl1 166.75(6) . . ?
C14 Pd1 Cl1 132.38(7) . . ?
P1 Pd1 Cl1 107.76(2) . . ?
C15 Pd1 Cl1 101.84(7) . . ?
C1 P1 C32 109.90(12) . . ?
C1 P1 C29 104.71(11) . . ?
C32 P1 C29 107.38(13) . . ?
C1 P1 Pd1 102.62(8) . . ?
C32 P1 Pd1 120.45(9) . . ?
C29 P1 Pd1 110.66(8) . . ?
C2 C1 C6 118.9(2) . . ?
C2 C1 P1 112.81(17) . . ?
C6 C1 P1 128.21(18) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C13 118.5(2) . . ?
C1 C2 C13 120.3(2) . . ?
C2 C3 C4 119.6(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 121.2(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 117.3(2) . . ?
C1 C6 C7 123.7(2) . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 C6 121.1(2) . . ?
C12 C7 C6 118.8(2) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C25 119.6(2) . . ?
C7 C8 C25 122.1(2) . . ?
C10 C9 C8 121.5(3) . . ?
C9 C10 C11 120.2(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 C26 119.1(3) . . ?
C7 C12 C26 121.3(2) . . ?
C14 C13 C2 121.9(2) . . ?
C14 C13 C18 118.3(2) . . ?
C2 C13 C18 111.9(2) . . ?
C14 C13 Pd1 72.89(14) . . ?
C2 C13 Pd1 114.64(15) . . ?
C18 C13 Pd1 110.63(16) . . ?
C15 C14 C13 113.7(2) . . ?
C15 C14 C27 122.2(2) . . ?
C13 C14 C27 123.6(2) . . ?
C15 C14 Pd1 76.02(15) . . ?
C13 C14 Pd1 67.62(13) . . ?
C27 C14 Pd1 118.42(17) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 Pd1 67.03(13) . . ?
C16 C15 Pd1 96.38(16) . . ?
C17 C16 C15 122.8(2) . . ?
C16 C17 C19 121.1(2) . . ?
C16 C17 C18 119.9(2) . . ?
C19 C17 C18 118.9(2) . . ?
C17 C18 C28 112.0(2) . . ?
C17 C18 C13 112.1(2) . . ?
C28 C18 C13 112.59(19) . . ?
C24 C19 C20 118.7(2) . . ?
C24 C19 C17 120.5(2) . . ?
C20 C19 C17 120.8(2) . . ?
C19 C20 C21 120.4(3) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 120.3(3) . . ?
C23 C24 C19 120.7(3) . . ?
C31 C29 C30 109.6(3) . . ?
C31 C29 P1 110.2(2) . . ?
C30 C29 P1 108.32(18) . . ?
C33 C32 C34 110.1(3) . . ?
C33 C32 P1 109.6(2) . . ?
C34 C32 P1 117.1(2) . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.089



