# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2115173'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fb Chemie der Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 N4 O P2 Pd S'
_chemical_formula_sum            'C40 H34 N4 O P2 Pd S'
_chemical_formula_weight         787.11

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.087(1)
_cell_length_b                   19.325(1)
_cell_length_c                   18.562(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.06(1)
_cell_angle_gamma                90
_cell_volume                     3613.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10000
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.2

_exptl_crystal_description       'small rods'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS 2T (Stoe)'
_diffrn_measurement_method       'IPDS 2T (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21767
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         25.883
_diffrn_reflns_theta_full        25.242
_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             7005
_reflns_number_gt                6056
_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.
 
 _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       'IPDS 2T (Stoe)'
_computing_cell_refinement       'IPDS 2T (Stoe)'
_computing_data_reduction        'IPDS 2T (Stoe)'
_computing_structure_solution    
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7005
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_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 0.47792(2) 0.14471(2) 0.69389(2) 0.01506(5) Uani 1 1 d . . . . .
S1 S 0.49544(5) 0.26153(2) 0.67109(2) 0.01981(10) Uani 1 1 d . . . . .
O1 O 0.14009(13) 0.15853(7) 0.51362(7) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.29845(15) 0.21116(8) 0.58624(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.33225(19) 0.14922(9) 0.61694(10) 0.0337(5) Uani 1 1 d . . . . .
H1 H 0.290017 0.111306 0.602912 0.040 Uiso 1 1 calc R U . . .
N3 N 0.33344(16) 0.33149(9) 0.58144(8) 0.0235(4) Uani 1 1 d . . . . .
N4 N 0.23521(17) 0.33633(9) 0.52866(9) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.36371(18) 0.26976(10) 0.60753(9) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.17271(19) 0.28080(11) 0.50429(10) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.19772(17) 0.21276(10) 0.53206(9) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.0682(2) 0.28919(12) 0.44427(12) 0.0335(5) Uani 1 1 d . . . . .
H41 H 0.047335 0.338398 0.437829 0.050 Uiso 1 1 calc R U . . .
H42 H -0.012040 0.264075 0.456298 0.050 Uiso 1 1 calc R U . . .
H43 H 0.101202 0.270571 0.399489 0.050 Uiso 1 1 calc R U . . .
P1 P 0.43957(4) 0.02834(2) 0.70834(2) 0.01592(10) Uani 1 1 d . . . . .
C5 C 0.30619(18) -0.00522(10) 0.64751(9) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.32434(19) -0.05585(11) 0.59558(10) 0.0235(4) Uani 1 1 d . . . . .
H61 H 0.410743 -0.073265 0.588473 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2159(2) -0.08089(11) 0.55415(11) 0.0268(4) Uani 1 1 d . . . . .
H71 H 0.228689 -0.115917 0.519289 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0901(2) -0.05550(11) 0.56303(11) 0.0266(4) Uani 1 1 d . . . . .
H81 H 0.016681 -0.072661 0.534230 0.032 Uiso 1 1 calc R U . . .
C9 C 0.07156(19) -0.00471(11) 0.61433(11) 0.0266(4) Uani 1 1 d . . . . .
H91 H -0.014829 0.013196 0.620461 0.032 Uiso 1 1 calc R U . . .
C10 C 0.17853(18) 0.02000(10) 0.65666(10) 0.0216(4) Uani 1 1 d . . . . .
H101 H 0.164913 0.054336 0.692138 0.026 Uiso 1 1 calc R U . . .
C11 C 0.58106(17) -0.02473(10) 0.68899(10) 0.0182(4) Uani 1 1 d . . . . .
C12 C 0.63229(18) -0.07710(10) 0.73358(10) 0.0201(4) Uani 1 1 d . . . . .
H121 H 0.595414 -0.085592 0.778783 0.024 Uiso 1 1 calc R U . . .
C13 C 0.73732(19) -0.11692(11) 0.71198(10) 0.0233(4) Uani 1 1 d . . . . .
H131 H 0.773116 -0.152298 0.742770 0.028 Uiso 1 1 calc R U . . .
C14 C 0.79037(18) -0.10542(11) 0.64574(10) 0.0247(4) Uani 1 1 d . . . . .
H141 H 0.861221 -0.133494 0.630859 0.030 Uiso 1 1 calc R U . . .
C15 C 0.74035(19) -0.05303(11) 0.60110(10) 0.0231(4) Uani 1 1 d . . . . .
H151 H 0.776715 -0.045257 0.555627 0.028 Uiso 1 1 calc R U . . .
C16 C 0.63775(18) -0.01225(10) 0.62280(10) 0.0202(4) Uani 1 1 d . . . . .
H161 H 0.605234 0.024501 0.592812 0.024 Uiso 1 1 calc R U . . .
C17 C 0.37800(17) 0.00277(10) 0.79453(9) 0.0187(4) Uani 1 1 d . . . . .
C18 C 0.34707(19) -0.06661(10) 0.80721(10) 0.0218(4) Uani 1 1 d . . . . .
H181 H 0.361063 -0.100484 0.771312 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2962(2) -0.08589(11) 0.87190(10) 0.0265(4) Uani 1 1 d . . . . .
H191 H 0.277703 -0.133189 0.881062 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2722(2) -0.03615(12) 0.92341(11) 0.0301(5) Uani 1 1 d . . . . .
H201 H 0.237218 -0.049563 0.967831 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2987(2) 0.03285(12) 0.91063(10) 0.0287(5) Uani 1 1 d . . . . .
H211 H 0.280738 0.066849 0.945770 0.034 Uiso 1 1 calc R U . . .
C22 C 0.35186(19) 0.05214(11) 0.84608(10) 0.0227(4) Uani 1 1 d . . . . .
H221 H 0.370419 0.099482 0.837208 0.027 Uiso 1 1 calc R U . . .
P2 P 0.65380(4) 0.15632(3) 0.77631(2) 0.01638(10) Uani 1 1 d . . . . .
C23 C 0.75053(18) 0.08225(10) 0.81055(9) 0.0194(4) Uani 1 1 d . . . . .
C24 C 0.6973(2) 0.04124(10) 0.86404(10) 0.0222(4) Uani 1 1 d . . . . .
H241 H 0.611490 0.051232 0.880017 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7690(2) -0.01378(11) 0.89380(10) 0.0265(4) Uani 1 1 d . . . . .
H251 H 0.731814 -0.041800 0.929614 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8945(2) -0.02794(11) 0.87146(11) 0.0309(5) Uani 1 1 d . . . . .
H261 H 0.944454 -0.064996 0.892810 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9474(2) 0.01148(12) 0.81833(12) 0.0346(5) Uani 1 1 d . . . . .
H271 H 1.033258 0.001060 0.802571 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8760(2) 0.06636(12) 0.78770(11) 0.0276(4) Uani 1 1 d . . . . .
H281 H 0.912935 0.093237 0.750902 0.033 Uiso 1 1 calc R U . . .
C29 C 0.61306(18) 0.20154(10) 0.85843(9) 0.0196(4) Uani 1 1 d . . . . .
C30 C 0.69853(19) 0.19791(11) 0.92048(10) 0.0217(4) Uani 1 1 d . . . . .
H301 H 0.775586 0.169633 0.920636 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6711(2) 0.23528(11) 0.98136(10) 0.0245(4) Uani 1 1 d . . . . .
H311 H 0.728942 0.232340 1.023329 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5595(2) 0.27698(11) 0.98143(10) 0.0248(4) Uani 1 1 d . . . . .
H321 H 0.541900 0.303270 1.023095 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4738(2) 0.28042(11) 0.92099(10) 0.0248(4) Uani 1 1 d . . . . .
H331 H 0.396815 0.308681 0.921341 0.030 Uiso 1 1 calc R U . . .
C34 C 0.49998(19) 0.24268(10) 0.85968(9) 0.0211(4) Uani 1 1 d . . . . .
H341 H 0.440337 0.244963 0.818374 0.025 Uiso 1 1 calc R U . . .
C35 C 0.77874(17) 0.20987(10) 0.73589(9) 0.0189(4) Uani 1 1 d . . . . .
C36 C 0.82287(19) 0.18919(11) 0.66909(10) 0.0231(4) Uani 1 1 d . . . . .
H361 H 0.783228 0.150368 0.645063 0.028 Uiso 1 1 calc R U . . .
C37 C 0.92424(19) 0.22496(12) 0.63758(11) 0.0282(5) Uani 1 1 d . . . . .
H371 H 0.955839 0.209824 0.592919 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9791(2) 0.28292(12) 0.67169(12) 0.0311(5) Uani 1 1 d . . . . .
H381 H 1.048608 0.307485 0.650447 0.037 Uiso 1 1 calc R U . . .
C39 C 0.9326(2) 0.30500(12) 0.73656(11) 0.0296(5) Uani 1 1 d . . . . .
H391 H 0.968471 0.345629 0.758861 0.036 Uiso 1 1 calc R U . . .
C40 C 0.83424(19) 0.26833(11) 0.76935(10) 0.0237(4) Uani 1 1 d . . . . .
H401 H 0.804706 0.283090 0.814607 0.028 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 N2 1.9957(17) . ?
Pd1 P2 2.2909(5) . ?
Pd1 P1 2.2998(5) . ?
Pd1 S1 2.3055(5) . ?
S1 C1 1.7366(18) . ?
O1 C3 1.238(2) . ?
N1 C1 1.358(2) . ?
N1 N2 1.361(2) . ?
N1 C3 1.391(2) . ?
N2 H1 0.8800 . ?
N3 C1 1.317(3) . ?
N3 N4 1.359(2) . ?
N4 C2 1.313(3) . ?
C2 C3 1.430(3) . ?
C2 C4 1.501(3) . ?
C4 H41 0.9800 . ?
C4 H42 0.9800 . ?
C4 H43 0.9800 . ?
P1 C11 1.8091(19) . ?
P1 C17 1.8153(18) . ?
P1 C5 1.8286(18) . ?
C5 C6 1.392(3) . ?
C5 C10 1.396(3) . ?
C6 C7 1.390(3) . ?
C6 H61 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H71 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H81 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H91 0.9500 . ?
C10 H101 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.386(3) . ?
C12 H121 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H131 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H141 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H151 0.9500 . ?
C16 H161 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.382(3) . ?
C18 H181 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H191 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H201 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H211 0.9500 . ?
C22 H221 0.9500 . ?
P2 C35 1.8229(19) . ?
P2 C29 1.8230(19) . ?
P2 C23 1.8272(19) . ?
C23 C28 1.390(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.384(3) . ?
C24 H241 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H251 0.9500 . ?
C26 C27 1.376(3) . ?
C26 H261 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H271 0.9500 . ?
C28 H281 0.9500 . ?
C29 C34 1.392(3) . ?
C29 C30 1.403(2) . ?
C30 C31 1.382(3) . ?
C30 H301 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H311 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H321 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H331 0.9500 . ?
C34 H341 0.9500 . ?
C35 C40 1.392(3) . ?
C35 C36 1.398(3) . ?
C36 C37 1.389(3) . ?
C36 H361 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H371 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H381 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H391 0.9500 . ?
C40 H401 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 P2 171.11(5) . . ?
N2 Pd1 P1 90.24(5) . . ?
P2 Pd1 P1 98.452(17) . . ?
N2 Pd1 S1 83.48(5) . . ?
P2 Pd1 S1 87.847(17) . . ?
P1 Pd1 S1 173.666(16) . . ?
C1 S1 Pd1 98.68(7) . . ?
C1 N1 N2 120.31(15) . . ?
C1 N1 C3 121.05(16) . . ?
N2 N1 C3 118.63(16) . . ?
N1 N2 Pd1 119.77(12) . . ?
N1 N2 H1 120.1 . . ?
Pd1 N2 H1 120.1 . . ?
C1 N3 N4 118.24(16) . . ?
C2 N4 N3 120.69(17) . . ?
N3 C1 N1 123.30(16) . . ?
N3 C1 S1 119.12(14) . . ?
N1 C1 S1 117.57(14) . . ?
N4 C2 C3 123.73(16) . . ?
N4 C2 C4 118.21(18) . . ?
C3 C2 C4 118.06(18) . . ?
O1 C3 N1 119.68(17) . . ?
O1 C3 C2 127.42(16) . . ?
N1 C3 C2 112.90(16) . . ?
C2 C4 H41 109.5 . . ?
C2 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
C2 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
C11 P1 C17 109.35(9) . . ?
C11 P1 C5 103.80(8) . . ?
C17 P1 C5 99.94(8) . . ?
C11 P1 Pd1 113.07(6) . . ?
C17 P1 Pd1 115.88(7) . . ?
C5 P1 Pd1 113.43(6) . . ?
C6 C5 C10 119.07(17) . . ?
C6 C5 P1 123.86(14) . . ?
C10 C5 P1 117.01(14) . . ?
C7 C6 C5 119.94(18) . . ?
C7 C6 H61 120.0 . . ?
C5 C6 H61 120.0 . . ?
C8 C7 C6 120.80(19) . . ?
C8 C7 H71 119.6 . . ?
C6 C7 H71 119.6 . . ?
C7 C8 C9 119.52(18) . . ?
C7 C8 H81 120.2 . . ?
C9 C8 H81 120.2 . . ?
C10 C9 C8 120.23(19) . . ?
C10 C9 H91 119.9 . . ?
C8 C9 H91 119.9 . . ?
C9 C10 C5 120.42(18) . . ?
C9 C10 H101 119.8 . . ?
C5 C10 H101 119.8 . . ?
C12 C11 C16 119.38(17) . . ?
C12 C11 P1 124.53(14) . . ?
C16 C11 P1 116.04(14) . . ?
C13 C12 C11 119.85(17) . . ?
C13 C12 H121 120.1 . . ?
C11 C12 H121 120.1 . . ?
C14 C13 C12 120.36(19) . . ?
C14 C13 H131 119.8 . . ?
C12 C13 H131 119.8 . . ?
C13 C14 C15 120.16(18) . . ?
C13 C14 H141 119.9 . . ?
C15 C14 H141 119.9 . . ?
C16 C15 C14 119.86(18) . . ?
C16 C15 H151 120.1 . . ?
C14 C15 H151 120.1 . . ?
C15 C16 C11 120.35(18) . . ?
C15 C16 H161 119.8 . . ?
C11 C16 H161 119.8 . . ?
C22 C17 C18 119.40(17) . . ?
C22 C17 P1 120.50(15) . . ?
C18 C17 P1 119.93(14) . . ?
C19 C18 C17 120.06(18) . . ?
C19 C18 H181 120.0 . . ?
C17 C18 H181 120.0 . . ?
C18 C19 C20 119.93(19) . . ?
C18 C19 H191 120.0 . . ?
C20 C19 H191 120.0 . . ?
C21 C20 C19 120.52(19) . . ?
C21 C20 H201 119.7 . . ?
C19 C20 H201 119.7 . . ?
C20 C21 C22 119.58(19) . . ?
C20 C21 H211 120.2 . . ?
C22 C21 H211 120.2 . . ?
C17 C22 C21 120.46(19) . . ?
C17 C22 H221 119.8 . . ?
C21 C22 H221 119.8 . . ?
C35 P2 C29 105.29(9) . . ?
C35 P2 C23 102.70(9) . . ?
C29 P2 C23 102.99(8) . . ?
C35 P2 Pd1 107.97(6) . . ?
C29 P2 Pd1 113.84(6) . . ?
C23 P2 Pd1 122.39(6) . . ?
C28 C23 C24 118.76(18) . . ?
C28 C23 P2 123.00(15) . . ?
C24 C23 P2 118.20(14) . . ?
C25 C24 C23 120.42(19) . . ?
C25 C24 H241 119.8 . . ?
C23 C24 H241 119.8 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H251 120.0 . . ?
C24 C25 H251 120.0 . . ?
C27 C26 C25 120.18(19) . . ?
C27 C26 H261 119.9 . . ?
C25 C26 H261 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H271 119.9 . . ?
C28 C27 H271 119.9 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H281 119.8 . . ?
C23 C28 H281 119.8 . . ?
C34 C29 C30 118.89(17) . . ?
C34 C29 P2 120.63(13) . . ?
C30 C29 P2 120.42(15) . . ?
C31 C30 C29 120.26(18) . . ?
C31 C30 H301 119.9 . . ?
C29 C30 H301 119.9 . . ?
C30 C31 C32 120.25(17) . . ?
C30 C31 H311 119.9 . . ?
C32 C31 H311 119.9 . . ?
C33 C32 C31 120.06(18) . . ?
C33 C32 H321 120.0 . . ?
C31 C32 H321 120.0 . . ?
C32 C33 C34 120.17(19) . . ?
C32 C33 H331 119.9 . . ?
C34 C33 H331 119.9 . . ?
C33 C34 C29 120.36(17) . . ?
C33 C34 H341 119.8 . . ?
C29 C34 H341 119.8 . . ?
C40 C35 C36 119.22(18) . . ?
C40 C35 P2 123.19(14) . . ?
C36 C35 P2 117.56(15) . . ?
C37 C36 C35 120.50(19) . . ?
C37 C36 H361 119.7 . . ?
C35 C36 H361 119.7 . . ?
C38 C37 C36 119.61(19) . . ?
C38 C37 H371 120.2 . . ?
C36 C37 H371 120.2 . . ?
C39 C38 C37 120.10(19) . . ?
C39 C38 H381 119.9 . . ?
C37 C38 H381 119.9 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H391 119.7 . . ?
C40 C39 H391 119.7 . . ?
C39 C40 C35 119.94(19) . . ?
C39 C40 H401 120.0 . . ?
C35 C40 H401 120.0 . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.059

