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

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

data_jk541
_database_code_depnum_ccdc_archive 'CCDC 2082472'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C28 H29 N3 O P Pd 1+, C32 H12 B F24 1-, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C61.50 H44 B Cl3 F24 N3 O P Pd'
_exptl_crystal_recrystallization_method 
'layering in a DCM/hexane system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1551.52

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   13.38647(13)
_cell_length_b                   14.66903(16)
_cell_length_c                   18.73570(19)
_cell_angle_alpha                108.0714(9)
_cell_angle_beta                 94.0455(8)
_cell_angle_gamma                112.8323(10)
_cell_volume                     3146.06(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    103806
_cell_measurement_theta_min      2.3100
_cell_measurement_theta_max      33.1930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            254932
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20078
_reflns_number_gt                16247
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+6.2135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20078
_refine_ls_number_parameters     967
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.127
_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 0.62111(2) 0.82685(2) 0.35254(2) 0.02378(5) Uani 1 1 d . . . . .
P1 P 0.57090(5) 0.74227(5) 0.22510(4) 0.02397(12) Uani 1 1 d . . . . .
O1 O 0.40674(16) 0.96972(14) 0.54967(11) 0.0313(4) Uani 1 1 d . . . . .
N10 N 0.68094(17) 0.88115(16) 0.47298(12) 0.0261(4) Uani 1 1 d . . . . .
N11 N 0.44574(16) 0.72579(15) 0.34334(11) 0.0228(4) Uani 1 1 d . . . . .
N12 N 0.42037(17) 0.84680(15) 0.44703(12) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.477(3) 0.895(3) 0.446(2) 0.038(9) Uiso 1 1 d . . . . .
C11 C 0.4682(2) 0.61531(19) 0.22450(14) 0.0268(4) Uani 1 1 d . . . . .
H11A H 0.419553 0.572774 0.172518 0.032 Uiso 1 1 calc R U . . .
H11B H 0.506767 0.574764 0.236807 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3991(2) 0.63306(18) 0.28197(13) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.2909(2) 0.55795(19) 0.27008(14) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.260804 0.493897 0.226142 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2277(2) 0.5771(2) 0.32242(15) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.155194 0.524382 0.316757 0.035 Uiso 1 1 calc R U . . .
C15 C 0.27064(19) 0.67421(19) 0.38385(14) 0.0252(4) Uani 1 1 d . . . . .
C16 C 0.2085(2) 0.7047(2) 0.43866(15) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.135146 0.655406 0.435237 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2522(2) 0.8012(2) 0.49434(16) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.209898 0.818859 0.530364 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3631(2) 0.87914(18) 0.50053(15) 0.0258(4) Uani 1 1 d . . . . .
C19 C 0.38002(18) 0.74783(17) 0.39080(13) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.6629(2) 0.7034(2) 0.16703(15) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.714759 0.767965 0.158663 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5987(2) 0.6181(2) 0.08761(16) 0.0348(5) Uani 1 1 d . . . . .
H22A H 0.548311 0.552875 0.093641 0.052 Uiso 1 1 calc R U . . .
H22B H 0.651130 0.603349 0.057281 0.052 Uiso 1 1 calc R U . . .
H22C H 0.555577 0.643548 0.061108 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7337(2) 0.6688(3) 0.21053(18) 0.0381(6) Uani 1 1 d . . . . .
H23A H 0.776282 0.726599 0.259777 0.057 Uiso 1 1 calc R U . . .
H23B H 0.784817 0.652051 0.179746 0.057 Uiso 1 1 calc R U . . .
H23C H 0.685251 0.605685 0.219916 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4984(3) 0.7901(3) 0.1698(2) 0.0437(7) Uani 1 1 d . . . . .
H31 H 0.461622 0.734081 0.117349 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5829(4) 0.8910(4) 0.1616(4) 0.092(2) Uani 1 1 d . . . . .
H32A H 0.627162 0.942717 0.212520 0.138 Uiso 1 1 calc R U . . .
H32B H 0.543459 0.921745 0.137644 0.138 Uiso 1 1 calc R U . . .
H32C H 0.631947 0.872755 0.129294 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4094(3) 0.8137(3) 0.2086(2) 0.0453(8) Uani 1 1 d . . . . .
H33A H 0.354307 0.748426 0.211872 0.068 Uiso 1 1 calc R U . . .
H33B H 0.372759 0.840166 0.178192 0.068 Uiso 1 1 calc R U . . .
H33C H 0.444336 0.867647 0.260428 0.068 Uiso 1 1 calc R U . . .
C101 C 0.6338(2) 0.8475(2) 0.52570(15) 0.0293(5) Uani 1 1 d . . . . .
H101 H 0.563141 0.788032 0.509538 0.035 Uiso 1 1 calc R U . . .
C102 C 0.6842(2) 0.8964(2) 0.60422(16) 0.0345(5) Uani 1 1 d . . . . .
H102 H 0.647473 0.870955 0.640404 0.041 Uiso 1 1 calc R U . . .
C103 C 0.7871(2) 0.9815(2) 0.62851(16) 0.0344(5) Uani 1 1 d . . . . .
H103 H 0.821669 1.016172 0.681666 0.041 Uiso 1 1 calc R U . . .
C104 C 0.8407(2) 1.0167(2) 0.57380(15) 0.0287(5) Uani 1 1 d . . . . .
C105 C 0.9496(2) 1.1025(2) 0.59210(17) 0.0334(5) Uani 1 1 d . . . . .
H105 H 0.988842 1.139983 0.644237 0.040 Uiso 1 1 calc R U . . .
C106 C 0.9970(2) 1.13047(19) 0.53652(17) 0.0323(5) Uani 1 1 d . . . . .
H106 H 1.068627 1.188224 0.550470 0.039 Uiso 1 1 calc R U . . .
C107 C 0.9420(2) 1.07531(18) 0.45651(16) 0.0291(5) Uani 1 1 d . . . . .
C108 C 0.9912(2) 1.09962(19) 0.39721(17) 0.0328(5) Uani 1 1 d . . . . .
H108 H 1.063492 1.155925 0.409126 0.039 Uiso 1 1 calc R U . . .
C109 C 0.9355(2) 1.0424(2) 0.32214(18) 0.0378(6) Uani 1 1 d . . . . .
H109 H 0.969596 1.059593 0.282361 0.045 Uiso 1 1 calc R U . . .
C110 C 0.8281(2) 0.9584(2) 0.30287(17) 0.0360(6) Uani 1 1 d . . . . .
H110 H 0.791143 0.920309 0.250283 0.043 Uiso 1 1 calc R U . . .
C111 C 0.7755(2) 0.93013(19) 0.35864(15) 0.0282(5) Uani 1 1 d . . . . .
C112 C 0.8341(2) 0.99037(18) 0.43623(15) 0.0264(5) Uani 1 1 d . . . . .
C113 C 0.7847(2) 0.96320(18) 0.49602(14) 0.0251(4) Uani 1 1 d . . . . .
B1 B 0.0815(2) 0.72236(19) 0.83876(15) 0.0218(4) Uani 1 1 d . . . . .
C011 C 0.01794(18) 0.61316(17) 0.85618(13) 0.0227(4) Uani 1 1 d . . . . .
C012 C 0.01832(19) 0.51822(18) 0.80906(14) 0.0250(4) Uani 1 1 d . . . . .
H012 H 0.061182 0.520054 0.770776 0.030 Uiso 1 1 calc R U . . .
C013 C -0.0418(2) 0.42155(18) 0.81635(15) 0.0271(5) Uani 1 1 d . . . . .
C014 C -0.1034(2) 0.41535(19) 0.87257(14) 0.0266(4) Uani 1 1 d . . . . .
H014 H -0.142630 0.349633 0.878702 0.032 Uiso 1 1 calc R U . . .
C015 C -0.10602(19) 0.50781(19) 0.91949(14) 0.0250(4) Uani 1 1 d . . . . .
C016 C -0.04779(19) 0.60439(18) 0.91082(13) 0.0240(4) Uani 1 1 d . . . . .
H016 H -0.052892 0.666108 0.942964 0.029 Uiso 1 1 calc R U . . .
C017 C -0.0433(2) 0.3207(2) 0.76260(17) 0.0330(5) Uani 1 1 d . . . . .
F171 F -0.00028(15) 0.27424(13) 0.79817(11) 0.0434(4) Uani 1 1 d . . . . .
F172 F 0.0127(2) 0.33629(14) 0.70829(13) 0.0614(6) Uani 1 1 d . . . . .
F173 F -0.14697(15) 0.24758(13) 0.72652(11) 0.0461(4) Uani 1 1 d . . . . .
C018 C -0.1763(2) 0.5025(2) 0.97795(16) 0.0310(5) Uani 1 1 d . . . . .
F181 F -0.28030(14) 0.48179(19) 0.94893(11) 0.0529(5) Uani 1 1 d . . . . .
F182 F -0.13900(16) 0.59164(16) 1.03903(10) 0.0511(5) Uani 1 1 d . . . . .
F183 F -0.1849(2) 0.42596(19) 1.00490(15) 0.0631(6) Uani 1 1 d . . . . .
C021 C 0.10983(18) 0.83099(17) 0.91230(13) 0.0220(4) Uani 1 1 d . . . . .
C022 C 0.13950(19) 0.83925(18) 0.98812(14) 0.0245(4) Uani 1 1 d . . . . .
H022 H 0.140266 0.779262 0.997173 0.029 Uiso 1 1 calc R U . . .
C023 C 0.1677(2) 0.93268(19) 1.05016(14) 0.0261(4) Uani 1 1 d . . . . .
C024 C 0.1704(2) 1.02281(19) 1.03998(14) 0.0273(5) Uani 1 1 d . . . . .
H024 H 0.189840 1.086632 1.082767 0.033 Uiso 1 1 calc R U . . .
C025 C 0.14374(19) 1.01735(18) 0.96531(14) 0.0245(4) Uani 1 1 d . . . . .
C026 C 0.11378(19) 0.92322(17) 0.90301(13) 0.0230(4) Uani 1 1 d . . . . .
H026 H 0.095425 0.921525 0.852557 0.028 Uiso 1 1 calc R U . . .
C027 C 0.1961(2) 0.9386(2) 1.13105(15) 0.0341(5) Uani 1 1 d . . . . .
F271 F 0.30201(16) 1.00556(17) 1.16561(11) 0.0533(5) Uani 1 1 d . . . . .
F272 F 0.18223(19) 0.84582(16) 1.13520(11) 0.0533(5) Uani 1 1 d . . . . .
F273 F 0.1351(2) 0.9732(2) 1.17577(11) 0.0614(6) Uani 1 1 d . . . . .
C028 C 0.1514(2) 1.11647(19) 0.95419(15) 0.0293(5) Uani 1 1 d . . . . .
F281 F 0.10144(17) 1.16458(14) 1.00123(12) 0.0466(5) Uani 1 1 d . . . . .
F282 F 0.10779(18) 1.09961(14) 0.88256(11) 0.0475(5) Uani 1 1 d . . . . .
F283 F 0.25681(15) 1.18930(13) 0.96926(11) 0.0422(4) Uani 1 1 d . . . . .
C031 C 0.20199(19) 0.73328(17) 0.81895(13) 0.0231(4) Uani 1 1 d . . . . .
C032 C 0.2665(2) 0.6979(2) 0.85537(16) 0.0296(5) Uani 1 1 d . . . . .
H032 H 0.236805 0.661828 0.888608 0.035 Uiso 1 1 calc R U . . .
C033 C 0.3731(2) 0.7141(2) 0.84424(18) 0.0337(6) Uani 1 1 d . . . . .
C034 C 0.4182(2) 0.7633(2) 0.79410(16) 0.0317(5) Uani 1 1 d . . . . .
H034 H 0.490048 0.772785 0.785378 0.038 Uiso 1 1 calc R U . . .
C035 C 0.3556(2) 0.79798(19) 0.75743(14) 0.0285(5) Uani 1 1 d . . . . .
C036 C 0.25078(19) 0.78538(18) 0.77043(14) 0.0256(4) Uani 1 1 d . . . . .
H036 H 0.211243 0.812835 0.745747 0.031 Uiso 1 1 calc R U . . .
C037 C 0.4417(3) 0.6775(3) 0.8846(3) 0.0570(10) Uani 1 1 d . . . . .
F371 F 0.4653(2) 0.6047(2) 0.8351(2) 0.0854(10) Uani 1 1 d . . . . .
F372 F 0.3913(2) 0.6313(3) 0.9310(2) 0.0894(10) Uani 1 1 d . . . . .
F373 F 0.53963(19) 0.7560(2) 0.92404(18) 0.0760(8) Uani 1 1 d . . . . .
C038 C 0.4006(2) 0.8446(3) 0.69957(17) 0.0413(7) Uani 1 1 d . . . . .
F381 F 0.50436(14) 0.92134(16) 0.72688(11) 0.0480(5) Uani 1 1 d . . . . .
F382 F 0.34015(17) 0.8866(2) 0.67455(14) 0.0680(7) Uani 1 1 d . . . . .
F383 F 0.4055(2) 0.7718(2) 0.63727(12) 0.0742(8) Uani 1 1 d . . . . .
C041 C -0.00797(18) 0.70811(17) 0.76695(13) 0.0224(4) Uani 1 1 d . . . . .
C042 C -0.00385(19) 0.67182(18) 0.68929(14) 0.0242(4) Uani 1 1 d . . . . .
H042 H 0.058563 0.660120 0.676116 0.029 Uiso 1 1 calc R U . . .
C043 C -0.0880(2) 0.65226(18) 0.63069(14) 0.0261(4) Uani 1 1 d . . . . .
C044 C -0.1823(2) 0.66492(19) 0.64675(15) 0.0292(5) Uani 1 1 d . . . . .
H044 H -0.240137 0.650926 0.606769 0.035 Uiso 1 1 calc R U . . .
C045 C -0.1892(2) 0.69864(19) 0.72302(16) 0.0286(5) Uani 1 1 d . . . . .
C046 C -0.10419(19) 0.72117(18) 0.78195(14) 0.0256(4) Uani 1 1 d . . . . .
H046 H -0.111097 0.746043 0.833743 0.031 Uiso 1 1 calc R U . . .
C047 C -0.0793(2) 0.6122(2) 0.54847(15) 0.0337(5) Uani 1 1 d . . . . .
F471 F -0.1184(2) 0.50630(14) 0.51915(11) 0.0553(5) Uani 1 1 d . . . . .
F472 F 0.02461(16) 0.65236(18) 0.53965(10) 0.0515(5) Uani 1 1 d . . . . .
F473 F -0.13710(17) 0.63668(15) 0.50220(10) 0.0464(4) Uani 1 1 d . . . . .
C048 C -0.2937(2) 0.7063(2) 0.74156(18) 0.0376(6) Uani 1 1 d D U . . .
F481 F -0.3191(5) 0.7704(6) 0.7190(5) 0.081(2) Uani 0.688(11) 1 d D U P A 1
F482 F -0.2943(4) 0.7355(5) 0.8173(2) 0.0607(15) Uani 0.688(11) 1 d D U P A 1
F483 F -0.3821(3) 0.6104(3) 0.7121(3) 0.0597(14) Uani 0.688(11) 1 d D U P A 1
F484 F -0.2765(9) 0.8088(6) 0.7587(8) 0.066(3) Uani 0.312(11) 1 d D U P A 2
F485 F -0.3186(12) 0.6848(13) 0.7990(9) 0.072(3) Uani 0.312(11) 1 d D U P A 2
F486 F -0.3765(7) 0.6581(12) 0.6793(6) 0.085(5) Uani 0.312(11) 1 d D U P A 2
C1 C 0.4280(10) 0.9739(15) 1.0032(18) 0.106(8) Uani 0.5 1 d D U P B -1
H1A H 0.413250 1.027950 1.041936 0.128 Uiso 0.5 1 calc R U P B -1
H1B H 0.380445 0.953564 0.952790 0.128 Uiso 0.5 1 calc R U P B -1
Cl11 Cl 0.5694(2) 1.0289(3) 0.9978(3) 0.0552(8) Uani 0.5 1 d D U P B -1
Cl12 Cl 0.39426(13) 0.86084(14) 1.02870(9) 0.0454(3) Uani 0.5 1 d D U P B -1
C2 C 0.3401(7) 0.5071(7) 0.6355(6) 0.0433(19) Uani 0.369(2) 1 d D U P C 1
H2A H 0.406406 0.561479 0.675994 0.052 Uiso 0.369(2) 1 calc R U P C 1
H2B H 0.336316 0.533836 0.593361 0.052 Uiso 0.369(2) 1 calc R U P C 1
Cl21 Cl 0.2211(2) 0.4931(2) 0.67402(12) 0.0502(6) Uani 0.369(2) 1 d D U P C 1
Cl22 Cl 0.3574(14) 0.3891(9) 0.5995(9) 0.090(4) Uani 0.369(2) 1 d D U P C 1
C3 C 0.3915(15) 0.5187(10) 0.5960(9) 0.062(4) Uani 0.370(3) 1 d D U P D -2
H3A H 0.319480 0.521543 0.585595 0.074 Uiso 0.370(3) 1 calc R U P D -2
H3B H 0.434874 0.576582 0.645921 0.074 Uiso 0.370(3) 1 calc R U P D -2
Cl31 Cl 0.3643(6) 0.3966(6) 0.6075(3) 0.0375(10) Uani 0.370(3) 1 d D U P D -2
Cl32 Cl 0.4626(4) 0.5477(3) 0.5244(2) 0.0816(11) Uani 0.370(3) 1 d D U P D -2
C4 C 0.370(2) 0.5309(14) 0.6078(9) 0.053(4) Uani 0.262(3) 1 d D U P E 3
H4A H 0.293590 0.523354 0.610111 0.064 Uiso 0.262(3) 1 calc R U P E 3
H4B H 0.420779 0.591492 0.654330 0.064 Uiso 0.262(3) 1 calc R U P E 3
Cl41 Cl 0.3773(17) 0.4144(11) 0.6100(12) 0.091(5) Uani 0.262(3) 1 d D U P E 3
Cl42 Cl 0.4039(4) 0.5614(3) 0.5264(3) 0.0648(12) Uani 0.262(3) 1 d D U P E 3


_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 C111 2.002(2) . ?
Pd1 N10 2.122(2) . ?
Pd1 N11 2.1959(19) . ?
Pd1 P1 2.2317(6) . ?
P1 C31 1.830(3) . ?
P1 C11 1.832(2) . ?
P1 C21 1.837(2) . ?
O1 C18 1.232(3) . ?
N10 C101 1.329(3) . ?
N10 C113 1.364(3) . ?
N11 C19 1.350(3) . ?
N11 C12 1.353(3) . ?
N12 C19 1.368(3) . ?
N12 C18 1.383(3) . ?
N12 H12 0.82(4) . ?
C11 C12 1.495(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.388(3) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C19 1.409(3) . ?
C15 C16 1.439(3) . ?
C16 C17 1.337(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.450(3) . ?
C17 H17 0.9500 . ?
C21 C23 1.530(4) . ?
C21 C22 1.533(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C33 1.533(4) . ?
C31 C32 1.536(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C101 C102 1.401(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.406(4) . ?
C103 H103 0.9500 . ?
C104 C113 1.408(4) . ?
C104 C105 1.437(4) . ?
C105 C106 1.346(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.440(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.401(4) . ?
C107 C112 1.420(3) . ?
C108 C109 1.369(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.412(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.419(4) . ?
C112 C113 1.424(3) . ?
B1 C021 1.636(3) . ?
B1 C031 1.639(3) . ?
B1 C041 1.641(3) . ?
B1 C011 1.644(3) . ?
C011 C016 1.400(3) . ?
C011 C012 1.401(3) . ?
C012 C013 1.388(3) . ?
C012 H012 0.9500 . ?
C013 C014 1.387(3) . ?
C013 C017 1.501(3) . ?
C014 C015 1.384(3) . ?
C014 H014 0.9500 . ?
C015 C016 1.395(3) . ?
C015 C018 1.494(3) . ?
C016 H016 0.9500 . ?
C017 F172 1.330(3) . ?
C017 F171 1.332(3) . ?
C017 F173 1.340(3) . ?
C018 F182 1.324(3) . ?
C018 F183 1.337(3) . ?
C018 F181 1.337(3) . ?
C021 C026 1.398(3) . ?
C021 C022 1.402(3) . ?
C022 C023 1.386(3) . ?
C022 H022 0.9500 . ?
C023 C024 1.381(3) . ?
C023 C027 1.503(4) . ?
C024 C025 1.389(3) . ?
C024 H024 0.9500 . ?
C025 C026 1.391(3) . ?
C025 C028 1.498(3) . ?
C026 H026 0.9500 . ?
C027 F272 1.328(3) . ?
C027 F273 1.335(3) . ?
C027 F271 1.337(3) . ?
C028 F282 1.332(3) . ?
C028 F281 1.336(3) . ?
C028 F283 1.341(3) . ?
C031 C036 1.402(3) . ?
C031 C032 1.402(3) . ?
C032 C033 1.394(3) . ?
C032 H032 0.9500 . ?
C033 C034 1.390(4) . ?
C033 C037 1.497(4) . ?
C034 C035 1.378(4) . ?
C034 H034 0.9500 . ?
C035 C036 1.392(3) . ?
C035 C038 1.496(4) . ?
C036 H036 0.9500 . ?
C037 F373 1.324(5) . ?
C037 F372 1.327(4) . ?
C037 F371 1.338(5) . ?
C038 F382 1.330(4) . ?
C038 F381 1.337(3) . ?
C038 F383 1.341(4) . ?
C041 C042 1.399(3) . ?
C041 C046 1.409(3) . ?
C042 C043 1.391(3) . ?
C042 H042 0.9500 . ?
C043 C044 1.386(4) . ?
C043 C047 1.499(4) . ?
C044 C045 1.382(4) . ?
C044 H044 0.9500 . ?
C045 C046 1.388(4) . ?
C045 C048 1.502(4) . ?
C046 H046 0.9500 . ?
C047 F472 1.329(3) . ?
C047 F471 1.338(3) . ?
C047 F473 1.339(3) . ?
C048 F485 1.245(10) . ?
C048 F481 1.286(5) . ?
C048 F486 1.337(8) . ?
C048 F483 1.349(4) . ?
C048 F482 1.351(5) . ?
C048 F484 1.355(8) . ?
C1 Cl12 1.767(8) . ?
C1 Cl11 1.770(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl21 1.760(6) . ?
C2 Cl22 1.765(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl32 1.762(7) . ?
C3 Cl31 1.769(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.759(8) . ?
C4 Cl41 1.762(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 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
C111 Pd1 N10 82.07(9) . . ?
C111 Pd1 N11 173.77(9) . . ?
N10 Pd1 N11 99.88(8) . . ?
C111 Pd1 P1 98.13(8) . . ?
N10 Pd1 P1 167.36(6) . . ?
N11 Pd1 P1 81.27(5) . . ?
C31 P1 C11 107.10(15) . . ?
C31 P1 C21 106.40(13) . . ?
C11 P1 C21 103.21(11) . . ?
C31 P1 Pd1 117.41(12) . . ?
C11 P1 Pd1 96.99(8) . . ?
C21 P1 Pd1 123.06(9) . . ?
C101 N10 C113 118.5(2) . . ?
C101 N10 Pd1 130.32(18) . . ?
C113 N10 Pd1 111.21(16) . . ?
C19 N11 C12 117.40(19) . . ?
C19 N11 Pd1 127.01(15) . . ?
C12 N11 Pd1 115.57(15) . . ?
C19 N12 C18 124.6(2) . . ?
C19 N12 H12 120(2) . . ?
C18 N12 H12 114(2) . . ?
C12 C11 P1 110.78(16) . . ?
C12 C11 H11A 109.5 . . ?
P1 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 122.7(2) . . ?
N11 C12 C11 117.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.7(2) . . ?
C14 C15 C16 123.7(2) . . ?
C19 C15 C16 118.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
O1 C18 N12 120.1(2) . . ?
O1 C18 C17 123.8(2) . . ?
N12 C18 C17 116.2(2) . . ?
N11 C19 N12 118.61(19) . . ?
N11 C19 C15 122.9(2) . . ?
N12 C19 C15 118.5(2) . . ?
C23 C21 C22 111.8(2) . . ?
C23 C21 P1 110.76(18) . . ?
C22 C21 P1 112.11(18) . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
P1 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C31 C32 110.0(3) . . ?
C33 C31 P1 111.2(2) . . ?
C32 C31 P1 109.3(3) . . ?
C33 C31 H31 108.8 . . ?
C32 C31 H31 108.8 . . ?
P1 C31 H31 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C101 C102 122.5(2) . . ?
N10 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.2(3) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C113 117.8(2) . . ?
C103 C104 C105 124.2(3) . . ?
C113 C104 C105 118.0(2) . . ?
C106 C105 C104 121.0(3) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C107 121.8(2) . . ?
C105 C106 H106 119.1 . . ?
C107 C106 H106 119.1 . . ?
C108 C107 C112 118.2(2) . . ?
C108 C107 C106 123.1(2) . . ?
C112 C107 C106 118.8(2) . . ?
C109 C108 C107 120.1(2) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 121.1(3) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
C111 C110 C109 121.5(3) . . ?
C111 C110 H110 119.2 . . ?
C109 C110 H110 119.2 . . ?
C110 C111 C112 116.8(2) . . ?
C110 C111 Pd1 131.7(2) . . ?
C112 C111 Pd1 111.14(17) . . ?
C111 C112 C107 122.3(2) . . ?
C111 C112 C113 119.1(2) . . ?
C107 C112 C113 118.5(2) . . ?
N10 C113 C104 122.3(2) . . ?
N10 C113 C112 115.8(2) . . ?
C104 C113 C112 121.8(2) . . ?
C021 B1 C031 105.08(18) . . ?
C021 B1 C041 111.01(18) . . ?
C031 B1 C041 114.06(19) . . ?
C021 B1 C011 113.36(19) . . ?
C031 B1 C011 110.77(18) . . ?
C041 B1 C011 102.82(18) . . ?
C016 C011 C012 115.8(2) . . ?
C016 C011 B1 124.5(2) . . ?
C012 C011 B1 119.4(2) . . ?
C013 C012 C011 122.3(2) . . ?
C013 C012 H012 118.9 . . ?
C011 C012 H012 118.9 . . ?
C014 C013 C012 120.9(2) . . ?
C014 C013 C017 118.3(2) . . ?
C012 C013 C017 120.8(2) . . ?
C015 C014 C013 118.0(2) . . ?
C015 C014 H014 121.0 . . ?
C013 C014 H014 121.0 . . ?
C014 C015 C016 121.0(2) . . ?
C014 C015 C018 119.1(2) . . ?
C016 C015 C018 119.9(2) . . ?
C015 C016 C011 122.0(2) . . ?
C015 C016 H016 119.0 . . ?
C011 C016 H016 119.0 . . ?
F172 C017 F171 106.8(2) . . ?
F172 C017 F173 106.9(2) . . ?
F171 C017 F173 105.4(2) . . ?
F172 C017 C013 112.4(2) . . ?
F171 C017 C013 113.1(2) . . ?
F173 C017 C013 111.8(2) . . ?
F182 C018 F183 106.0(2) . . ?
F182 C018 F181 106.0(2) . . ?
F183 C018 F181 105.9(2) . . ?
F182 C018 C015 113.7(2) . . ?
F183 C018 C015 112.7(2) . . ?
F181 C018 C015 111.9(2) . . ?
C026 C021 C022 116.1(2) . . ?
C026 C021 B1 122.0(2) . . ?
C022 C021 B1 121.7(2) . . ?
C023 C022 C021 121.7(2) . . ?
C023 C022 H022 119.2 . . ?
C021 C022 H022 119.2 . . ?
C024 C023 C022 121.4(2) . . ?
C024 C023 C027 117.9(2) . . ?
C022 C023 C027 120.7(2) . . ?
C023 C024 C025 118.0(2) . . ?
C023 C024 H024 121.0 . . ?
C025 C024 H024 121.0 . . ?
C024 C025 C026 120.7(2) . . ?
C024 C025 C028 117.9(2) . . ?
C026 C025 C028 121.4(2) . . ?
C025 C026 C021 122.1(2) . . ?
C025 C026 H026 119.0 . . ?
C021 C026 H026 119.0 . . ?
F272 C027 F273 106.8(3) . . ?
F272 C027 F271 105.7(2) . . ?
F273 C027 F271 105.9(2) . . ?
F272 C027 C023 113.4(2) . . ?
F273 C027 C023 112.2(2) . . ?
F271 C027 C023 112.4(2) . . ?
F282 C028 F281 107.6(2) . . ?
F282 C028 F283 105.5(2) . . ?
F281 C028 F283 105.5(2) . . ?
F282 C028 C025 113.3(2) . . ?
F281 C028 C025 112.2(2) . . ?
F283 C028 C025 112.3(2) . . ?
C036 C031 C032 116.0(2) . . ?
C036 C031 B1 122.9(2) . . ?
C032 C031 B1 120.9(2) . . ?
C033 C032 C031 121.9(2) . . ?
C033 C032 H032 119.0 . . ?
C031 C032 H032 119.0 . . ?
C034 C033 C032 120.9(3) . . ?
C034 C033 C037 117.8(2) . . ?
C032 C033 C037 121.3(3) . . ?
C035 C034 C033 117.9(2) . . ?
C035 C034 H034 121.0 . . ?
C033 C034 H034 121.0 . . ?
C034 C035 C036 121.4(2) . . ?
C034 C035 C038 118.1(2) . . ?
C036 C035 C038 120.3(3) . . ?
C035 C036 C031 121.8(2) . . ?
C035 C036 H036 119.1 . . ?
C031 C036 H036 119.1 . . ?
F373 C037 F372 109.1(4) . . ?
F373 C037 F371 104.8(3) . . ?
F372 C037 F371 105.1(3) . . ?
F373 C037 C033 112.0(3) . . ?
F372 C037 C033 113.3(2) . . ?
F371 C037 C033 111.9(4) . . ?
F382 C038 F381 106.6(3) . . ?
F382 C038 F383 106.7(3) . . ?
F381 C038 F383 105.3(3) . . ?
F382 C038 C035 113.0(2) . . ?
F381 C038 C035 112.8(2) . . ?
F383 C038 C035 112.0(3) . . ?
C042 C041 C046 115.6(2) . . ?
C042 C041 B1 125.3(2) . . ?
C046 C041 B1 118.7(2) . . ?
C043 C042 C041 122.3(2) . . ?
C043 C042 H042 118.9 . . ?
C041 C042 H042 118.9 . . ?
C044 C043 C042 121.1(2) . . ?
C044 C043 C047 119.1(2) . . ?
C042 C043 C047 119.8(2) . . ?
C045 C044 C043 117.6(2) . . ?
C045 C044 H044 121.2 . . ?
C043 C044 H044 121.2 . . ?
C044 C045 C046 121.6(2) . . ?
C044 C045 C048 118.6(2) . . ?
C046 C045 C048 119.7(2) . . ?
C045 C046 C041 121.7(2) . . ?
C045 C046 H046 119.1 . . ?
C041 C046 H046 119.1 . . ?
F472 C047 F471 107.2(3) . . ?
F472 C047 F473 105.9(2) . . ?
F471 C047 F473 105.8(2) . . ?
F472 C047 C043 112.6(2) . . ?
F471 C047 C043 112.1(2) . . ?
F473 C047 C043 112.9(2) . . ?
F485 C048 F486 115.3(8) . . ?
F481 C048 F483 107.2(4) . . ?
F481 C048 F482 105.3(4) . . ?
F483 C048 F482 101.8(4) . . ?
F485 C048 F484 105.9(8) . . ?
F486 C048 F484 100.3(7) . . ?
F485 C048 C045 114.0(6) . . ?
F481 C048 C045 115.8(3) . . ?
F486 C048 C045 112.2(4) . . ?
F483 C048 C045 111.4(3) . . ?
F482 C048 C045 114.2(3) . . ?
F484 C048 C045 107.6(5) . . ?
Cl12 C1 Cl11 111.0(6) . . ?
Cl12 C1 H1A 109.4 . . ?
Cl11 C1 H1A 109.4 . . ?
Cl12 C1 H1B 109.4 . . ?
Cl11 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
Cl21 C2 Cl22 114.6(7) . . ?
Cl21 C2 H2A 108.6 . . ?
Cl22 C2 H2A 108.6 . . ?
Cl21 C2 H2B 108.6 . . ?
Cl22 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
Cl32 C3 Cl31 118.7(7) . . ?
Cl32 C3 H3A 107.6 . . ?
Cl31 C3 H3A 107.6 . . ?
Cl32 C3 H3B 107.6 . . ?
Cl31 C3 H3B 107.6 . . ?
H3A C3 H3B 107.1 . . ?
Cl42 C4 Cl41 114.9(11) . . ?
Cl42 C4 H4A 108.5 . . ?
Cl41 C4 H4A 108.5 . . ?
Cl42 C4 H4B 108.5 . . ?
Cl41 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C12 -79.2(2) . . . . ?
C21 P1 C11 C12 168.68(18) . . . . ?
Pd1 P1 C11 C12 42.28(18) . . . . ?
C19 N11 C12 C13 -5.2(3) . . . . ?
Pd1 N11 C12 C13 176.54(19) . . . . ?
C19 N11 C12 C11 172.7(2) . . . . ?
Pd1 N11 C12 C11 -5.6(3) . . . . ?
P1 C11 C12 N11 -26.6(3) . . . . ?
P1 C11 C12 C13 151.3(2) . . . . ?
N11 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 -178.2(2) . . . . ?
C12 C13 C14 C15 4.1(4) . . . . ?
C13 C14 C15 C19 -2.2(4) . . . . ?
C13 C14 C15 C16 175.6(2) . . . . ?
C14 C15 C16 C17 -176.6(3) . . . . ?
C19 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C19 N12 C18 O1 179.2(2) . . . . ?
C19 N12 C18 C17 -0.9(4) . . . . ?
C16 C17 C18 O1 178.6(3) . . . . ?
C16 C17 C18 N12 -1.3(4) . . . . ?
C12 N11 C19 N12 -171.2(2) . . . . ?
Pd1 N11 C19 N12 6.8(3) . . . . ?
C12 N11 C19 C15 7.2(3) . . . . ?
Pd1 N11 C19 C15 -174.73(17) . . . . ?
C18 N12 C19 N11 -178.4(2) . . . . ?
C18 N12 C19 C15 3.1(4) . . . . ?
C14 C15 C19 N11 -3.7(4) . . . . ?
C16 C15 C19 N11 178.4(2) . . . . ?
C14 C15 C19 N12 174.8(2) . . . . ?
C16 C15 C19 N12 -3.1(3) . . . . ?
C31 P1 C21 C23 176.2(2) . . . . ?
C11 P1 C21 C23 -71.2(2) . . . . ?
Pd1 P1 C21 C23 36.4(2) . . . . ?
C31 P1 C21 C22 -58.1(2) . . . . ?
C11 P1 C21 C22 54.4(2) . . . . ?
Pd1 P1 C21 C22 162.02(16) . . . . ?
C11 P1 C31 C33 64.0(3) . . . . ?
C21 P1 C31 C33 173.8(2) . . . . ?
Pd1 P1 C31 C33 -43.7(3) . . . . ?
C11 P1 C31 C32 -174.4(3) . . . . ?
C21 P1 C31 C32 -64.5(3) . . . . ?
Pd1 P1 C31 C32 77.9(3) . . . . ?
C113 N10 C101 C102 3.2(4) . . . . ?
Pd1 N10 C101 C102 -177.12(19) . . . . ?
N10 C101 C102 C103 -1.0(4) . . . . ?
C101 C102 C103 C104 -1.1(4) . . . . ?
C102 C103 C104 C113 0.9(4) . . . . ?
C102 C103 C104 C105 -177.9(2) . . . . ?
C103 C104 C105 C106 178.5(2) . . . . ?
C113 C104 C105 C106 -0.3(4) . . . . ?
C104 C105 C106 C107 -1.0(4) . . . . ?
C105 C106 C107 C108 -177.1(2) . . . . ?
C105 C106 C107 C112 1.2(4) . . . . ?
C112 C107 C108 C109 0.2(4) . . . . ?
C106 C107 C108 C109 178.5(3) . . . . ?
C107 C108 C109 C110 0.0(4) . . . . ?
C108 C109 C110 C111 -0.4(5) . . . . ?
C109 C110 C111 C112 0.6(4) . . . . ?
C109 C110 C111 Pd1 173.2(2) . . . . ?
C110 C111 C112 C107 -0.4(4) . . . . ?
Pd1 C111 C112 C107 -174.53(18) . . . . ?
C110 C111 C112 C113 -178.7(2) . . . . ?
Pd1 C111 C112 C113 7.2(3) . . . . ?
C108 C107 C112 C111 0.0(4) . . . . ?
C106 C107 C112 C111 -178.3(2) . . . . ?
C108 C107 C112 C113 178.3(2) . . . . ?
C106 C107 C112 C113 0.0(3) . . . . ?
C101 N10 C113 C104 -3.4(3) . . . . ?
Pd1 N10 C113 C104 176.88(18) . . . . ?
C101 N10 C113 C112 175.5(2) . . . . ?
Pd1 N10 C113 C112 -4.2(2) . . . . ?
C103 C104 C113 N10 1.4(3) . . . . ?
C105 C104 C113 N10 -179.7(2) . . . . ?
C103 C104 C113 C112 -177.5(2) . . . . ?
C105 C104 C113 C112 1.4(3) . . . . ?
C111 C112 C113 N10 -1.8(3) . . . . ?
C107 C112 C113 N10 179.8(2) . . . . ?
C111 C112 C113 C104 177.1(2) . . . . ?
C107 C112 C113 C104 -1.2(3) . . . . ?
C021 B1 C011 C016 26.1(3) . . . . ?
C031 B1 C011 C016 143.9(2) . . . . ?
C041 B1 C011 C016 -93.8(3) . . . . ?
C021 B1 C011 C012 -160.8(2) . . . . ?
C031 B1 C011 C012 -43.0(3) . . . . ?
C041 B1 C011 C012 79.3(2) . . . . ?
C016 C011 C012 C013 -0.6(4) . . . . ?
B1 C011 C012 C013 -174.2(2) . . . . ?
C011 C012 C013 C014 -1.6(4) . . . . ?
C011 C012 C013 C017 177.3(2) . . . . ?
C012 C013 C014 C015 2.0(4) . . . . ?
C017 C013 C014 C015 -176.9(2) . . . . ?
C013 C014 C015 C016 -0.4(4) . . . . ?
C013 C014 C015 C018 177.0(2) . . . . ?
C014 C015 C016 C011 -1.7(4) . . . . ?
C018 C015 C016 C011 -179.1(2) . . . . ?
C012 C011 C016 C015 2.2(3) . . . . ?
B1 C011 C016 C015 175.5(2) . . . . ?
C014 C013 C017 F172 175.7(3) . . . . ?
C012 C013 C017 F172 -3.2(4) . . . . ?
C014 C013 C017 F171 -63.3(3) . . . . ?
C012 C013 C017 F171 117.8(3) . . . . ?
C014 C013 C017 F173 55.5(3) . . . . ?
C012 C013 C017 F173 -123.4(3) . . . . ?
C014 C015 C018 F182 151.9(2) . . . . ?
C016 C015 C018 F182 -30.7(3) . . . . ?
C014 C015 C018 F183 31.2(3) . . . . ?
C016 C015 C018 F183 -151.3(2) . . . . ?
C014 C015 C018 F181 -88.0(3) . . . . ?
C016 C015 C018 F181 89.4(3) . . . . ?
C031 B1 C021 C026 89.4(2) . . . . ?
C041 B1 C021 C026 -34.3(3) . . . . ?
C011 B1 C021 C026 -149.5(2) . . . . ?
C031 B1 C021 C022 -85.8(3) . . . . ?
C041 B1 C021 C022 150.5(2) . . . . ?
C011 B1 C021 C022 35.3(3) . . . . ?
C026 C021 C022 C023 1.9(3) . . . . ?
B1 C021 C022 C023 177.4(2) . . . . ?
C021 C022 C023 C024 -1.5(4) . . . . ?
C021 C022 C023 C027 178.3(2) . . . . ?
C022 C023 C024 C025 0.0(4) . . . . ?
C027 C023 C024 C025 -179.8(2) . . . . ?
C023 C024 C025 C026 0.9(4) . . . . ?
C023 C024 C025 C028 -177.4(2) . . . . ?
C024 C025 C026 C021 -0.5(4) . . . . ?
C028 C025 C026 C021 177.8(2) . . . . ?
C022 C021 C026 C025 -0.9(3) . . . . ?
B1 C021 C026 C025 -176.4(2) . . . . ?
C024 C023 C027 F272 174.7(2) . . . . ?
C022 C023 C027 F272 -5.1(4) . . . . ?
C024 C023 C027 F273 53.6(3) . . . . ?
C022 C023 C027 F273 -126.2(3) . . . . ?
C024 C023 C027 F271 -65.6(3) . . . . ?
C022 C023 C027 F271 114.6(3) . . . . ?
C024 C025 C028 F282 -170.0(2) . . . . ?
C026 C025 C028 F282 11.7(3) . . . . ?
C024 C025 C028 F281 -47.9(3) . . . . ?
C026 C025 C028 F281 133.7(2) . . . . ?
C024 C025 C028 F283 70.6(3) . . . . ?
C026 C025 C028 F283 -107.7(3) . . . . ?
C021 B1 C031 C036 -86.8(3) . . . . ?
C041 B1 C031 C036 35.0(3) . . . . ?
C011 B1 C031 C036 150.4(2) . . . . ?
C021 B1 C031 C032 87.8(3) . . . . ?
C041 B1 C031 C032 -150.4(2) . . . . ?
C011 B1 C031 C032 -34.9(3) . . . . ?
C036 C031 C032 C033 0.3(4) . . . . ?
B1 C031 C032 C033 -174.7(2) . . . . ?
C031 C032 C033 C034 -2.2(4) . . . . ?
C031 C032 C033 C037 178.9(3) . . . . ?
C032 C033 C034 C035 1.7(4) . . . . ?
C037 C033 C034 C035 -179.4(3) . . . . ?
C033 C034 C035 C036 0.6(4) . . . . ?
C033 C034 C035 C038 -176.1(3) . . . . ?
C034 C035 C036 C031 -2.5(4) . . . . ?
C038 C035 C036 C031 174.1(2) . . . . ?
C032 C031 C036 C035 2.0(3) . . . . ?
B1 C031 C036 C035 176.9(2) . . . . ?
C034 C033 C037 F373 56.2(4) . . . . ?
C032 C033 C037 F373 -124.9(3) . . . . ?
C034 C033 C037 F372 -179.8(3) . . . . ?
C032 C033 C037 F372 -0.9(5) . . . . ?
C034 C033 C037 F371 -61.2(4) . . . . ?
C032 C033 C037 F371 117.7(3) . . . . ?
C034 C035 C038 F382 -172.5(3) . . . . ?
C036 C035 C038 F382 10.7(4) . . . . ?
C034 C035 C038 F381 -51.6(4) . . . . ?
C036 C035 C038 F381 131.7(3) . . . . ?
C034 C035 C038 F383 67.0(3) . . . . ?
C036 C035 C038 F383 -109.8(3) . . . . ?
C021 B1 C041 C042 139.9(2) . . . . ?
C031 B1 C041 C042 21.4(3) . . . . ?
C011 B1 C041 C042 -98.6(2) . . . . ?
C021 B1 C041 C046 -47.9(3) . . . . ?
C031 B1 C041 C046 -166.35(19) . . . . ?
C011 B1 C041 C046 73.7(2) . . . . ?
C046 C041 C042 C043 1.5(3) . . . . ?
B1 C041 C042 C043 173.9(2) . . . . ?
C041 C042 C043 C044 -2.0(4) . . . . ?
C041 C042 C043 C047 -179.3(2) . . . . ?
C042 C043 C044 C045 0.6(4) . . . . ?
C047 C043 C044 C045 177.9(2) . . . . ?
C043 C044 C045 C046 1.2(4) . . . . ?
C043 C044 C045 C048 -176.2(2) . . . . ?
C044 C045 C046 C041 -1.7(4) . . . . ?
C048 C045 C046 C041 175.6(2) . . . . ?
C042 C041 C046 C045 0.4(3) . . . . ?
B1 C041 C046 C045 -172.6(2) . . . . ?
C044 C043 C047 F472 147.6(2) . . . . ?
C042 C043 C047 F472 -35.0(3) . . . . ?
C044 C043 C047 F471 -91.5(3) . . . . ?
C042 C043 C047 F471 85.8(3) . . . . ?
C044 C043 C047 F473 27.9(3) . . . . ?
C042 C043 C047 F473 -154.8(2) . . . . ?
C044 C045 C048 F485 146.2(10) . . . . ?
C046 C045 C048 F485 -31.3(10) . . . . ?
C044 C045 C048 F481 -60.2(6) . . . . ?
C046 C045 C048 F481 122.4(5) . . . . ?
C044 C045 C048 F486 12.8(10) . . . . ?
C046 C045 C048 F486 -164.6(10) . . . . ?
C044 C045 C048 F483 62.6(4) . . . . ?
C046 C045 C048 F483 -114.8(4) . . . . ?
C044 C045 C048 F482 177.3(4) . . . . ?
C046 C045 C048 F482 -0.2(5) . . . . ?
C044 C045 C048 F484 -96.6(7) . . . . ?
C046 C045 C048 F484 85.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 O1 0.82(4) 1.96(4) 2.765(3) 167(3) 2_676 yes

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_jk838
_database_code_depnum_ccdc_archive 'CCDC 2082473'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H28 N3 O P Pd, C2 H4 O2, C H2 Cl2'
_chemical_formula_sum            'C31 H34 Cl2 N3 O3 P Pd'
_exptl_crystal_recrystallization_method 
'vapor diffusion in a DCM/pentane system at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      94(2)
_chemical_formula_weight         704.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_chemical_absolute_configuration ad

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

_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.
;

_cell_length_a                   7.78647(4)
_cell_length_b                   13.20388(5)
_cell_length_c                   15.31398(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.0699(5)
_cell_angle_gamma                90
_cell_volume                     1527.222(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    94(2)
_cell_measurement_reflns_used    52822
_cell_measurement_theta_min      3.3440
_cell_measurement_theta_max      79.5550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    7.307
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34807
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.480
_diffrn_reflns_theta_max         79.825
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             5974
_reflns_number_gt                5919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.818
_reflns_Friedel_fraction_full    0.850

_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       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.9626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2624 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_number_reflns         5974
_refine_ls_number_parameters     407
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_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 0.48185(2) 0.38529(2) 0.48668(2) 0.01949(10) Uani 1 1 d . . . . .
P1 P 0.58817(18) 0.27182(10) 0.40543(9) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.6901(5) 0.7231(3) 0.6167(3) 0.0272(7) Uani 1 1 d . . . . .
N11 N 0.5621(6) 0.4852(3) 0.3943(3) 0.0226(8) Uani 1 1 d . . . . .
N12 N 0.6273(6) 0.6061(3) 0.5059(3) 0.0211(8) Uani 1 1 d . . . . .
N100 N 0.3086(6) 0.4810(3) 0.5372(3) 0.0213(8) Uani 1 1 d . . . . .
C11 C 0.5226(8) 0.3387(5) 0.2968(4) 0.0329(12) Uani 1 1 d . . . . .
H11A H 0.585868 0.309907 0.253764 0.039 Uiso 1 1 calc R U . . .
H11B H 0.393749 0.331224 0.271044 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5693(7) 0.4489(4) 0.3132(3) 0.0277(11) Uani 1 1 d . . . . .
C13 C 0.6278(7) 0.5084(5) 0.2503(4) 0.0337(12) Uani 1 1 d . . . . .
H13 H 0.631325 0.481788 0.193134 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6795(8) 0.6056(5) 0.2733(4) 0.0354(13) Uani 1 1 d . . . . .
H14 H 0.716372 0.647515 0.230814 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6791(7) 0.6445(4) 0.3579(3) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.7327(7) 0.7438(4) 0.3885(4) 0.0314(11) Uani 1 1 d . . . . .
H16 H 0.767851 0.790743 0.349179 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7338(7) 0.7717(4) 0.4741(4) 0.0290(11) Uani 1 1 d . . . . .
H17 H 0.768001 0.838368 0.494374 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6828(7) 0.6996(4) 0.5342(3) 0.0243(10) Uani 1 1 d . . . . .
C19 C 0.6234(6) 0.5797(4) 0.4200(3) 0.0238(9) Uani 1 1 d . . . . .
C21 C 0.4838(10) 0.1450(6) 0.3902(5) 0.0447(16) Uani 1 1 d . . . . .
H21 H 0.519827 0.109484 0.449527 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5470(12) 0.0798(6) 0.3220(6) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.522189 0.114693 0.263755 0.092 Uiso 1 1 calc R U . . .
H22B H 0.484698 0.014725 0.315241 0.092 Uiso 1 1 calc R U . . .
H22C H 0.674673 0.068162 0.343061 0.092 Uiso 1 1 calc R U . . .
C23 C 0.2833(10) 0.1540(6) 0.3672(6) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.247177 0.193134 0.414173 0.086 Uiso 1 1 calc R U . . .
H23B H 0.230657 0.086241 0.363552 0.086 Uiso 1 1 calc R U . . .
H23C H 0.242604 0.188475 0.309208 0.086 Uiso 1 1 calc R U . . .
C31 C 0.8282(7) 0.2500(4) 0.4245(3) 0.0251(10) Uani 1 1 d . . . . .
H31 H 0.847999 0.206066 0.374670 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9003(8) 0.1941(4) 0.5134(4) 0.0355(12) Uani 1 1 d . . . . .
H32A H 0.886409 0.236772 0.563543 0.053 Uiso 1 1 calc R U . . .
H32B H 1.026020 0.178870 0.520079 0.053 Uiso 1 1 calc R U . . .
H32C H 0.834600 0.130772 0.513381 0.053 Uiso 1 1 calc R U . . .
C33 C 0.9293(8) 0.3490(4) 0.4229(4) 0.0335(12) Uani 1 1 d . . . . .
H33A H 0.891053 0.380217 0.363239 0.050 Uiso 1 1 calc R U . . .
H33B H 1.056615 0.334949 0.435949 0.050 Uiso 1 1 calc R U . . .
H33C H 0.905105 0.395381 0.468425 0.050 Uiso 1 1 calc R U . . .
C101 C 0.2455(7) 0.5712(4) 0.5084(4) 0.0284(11) Uani 1 1 d . . . . .
H101 H 0.282172 0.601499 0.459624 0.034 Uiso 1 1 calc R U . . .
C102 C 0.1255(8) 0.6239(4) 0.5477(5) 0.0333(13) Uani 1 1 d . . . . .
H102 H 0.079781 0.687774 0.524453 0.040 Uiso 1 1 calc R U . . .
C103 C 0.0756(7) 0.5826(4) 0.6195(4) 0.0319(11) Uani 1 1 d . . . . .
H103 H -0.000892 0.618711 0.648112 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1382(7) 0.4861(4) 0.6506(3) 0.0264(10) Uani 1 1 d . . . . .
C105 C 0.0945(7) 0.4339(4) 0.7249(4) 0.0303(11) Uani 1 1 d . . . . .
H105 H 0.022090 0.466612 0.758144 0.036 Uiso 1 1 calc R U . . .
C106 C 0.1548(7) 0.3392(4) 0.7483(4) 0.0302(11) Uani 1 1 d . . . . .
H106 H 0.122436 0.306392 0.797136 0.036 Uiso 1 1 calc R U . . .
C107 C 0.2661(7) 0.2871(4) 0.7010(3) 0.0248(10) Uani 1 1 d . . . . .
C108 C 0.3338(8) 0.1891(4) 0.7244(4) 0.0303(11) Uani 1 1 d . . . . .
H108 H 0.302138 0.153322 0.771984 0.036 Uiso 1 1 calc R U . . .
C109 C 0.4453(8) 0.1453(4) 0.6785(4) 0.0334(12) Uani 1 1 d . . . . .
H109 H 0.490609 0.079425 0.694934 0.040 Uiso 1 1 calc R U . . .
C110 C 0.4940(8) 0.1963(4) 0.6072(4) 0.0284(11) Uani 1 1 d . . . . .
H110 H 0.573522 0.164523 0.577542 0.034 Uiso 1 1 calc R U . . .
C111 C 0.4285(7) 0.2917(4) 0.5796(4) 0.0232(11) Uani 1 1 d . . . . .
C112 C 0.3154(6) 0.3359(3) 0.6291(3) 0.0214(9) Uani 1 1 d . . . . .
C113 C 0.2514(6) 0.4365(4) 0.6056(3) 0.0212(9) Uani 1 1 d . . . . .
O11 O 0.8513(6) 0.8683(3) 0.6996(3) 0.0327(9) Uani 1 1 d . . . . .
H11 H 0.78(2) 0.825(11) 0.671(9) 0.11(5) Uiso 1 1 d . . . . .
O12 O 0.7064(6) 0.9796(3) 0.5978(3) 0.0358(9) Uani 1 1 d . . . . .
C1 C 0.8130(8) 0.9601(4) 0.6682(4) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.9171(8) 1.0415(4) 0.7269(4) 0.0377(13) Uani 1 1 d . . . . .
H2A H 0.913814 1.029669 0.789634 0.057 Uiso 1 1 calc R U . . .
H2B H 0.865035 1.107803 0.707425 0.057 Uiso 1 1 calc R U . . .
H2C H 1.040123 1.040064 0.721823 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3275(15) 0.8727(16) 0.5486(6) 0.045(4) Uani 0.686(14) 1 d D U P A 1
H3A H 0.412299 0.929784 0.560273 0.054 Uiso 0.686(14) 1 calc R U P A 1
H3B H 0.395824 0.808857 0.561068 0.054 Uiso 0.686(14) 1 calc R U P A 1
Cl31 Cl 0.2111(12) 0.8748(7) 0.4367(3) 0.089(2) Uani 0.686(14) 1 d D U P A 1
Cl32 Cl 0.1855(5) 0.8818(3) 0.6196(2) 0.0496(11) Uani 0.686(14) 1 d D U P A 1
C4 C 0.342(3) 0.890(5) 0.5489(17) 0.057(8) Uani 0.314(14) 1 d D U P A 2
H4A H 0.393155 0.834460 0.590135 0.068 Uiso 0.314(14) 1 calc R U P A 2
H4B H 0.431833 0.944306 0.554346 0.068 Uiso 0.314(14) 1 calc R U P A 2
Cl41 Cl 0.2827(12) 0.8461(5) 0.4391(5) 0.0358(18) Uani 0.314(14) 1 d D U P A 2
Cl42 Cl 0.1553(13) 0.9375(15) 0.5777(13) 0.104(6) Uani 0.314(14) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C111 2.003(5) . ?
Pd1 N100 2.127(4) . ?
Pd1 N11 2.136(4) . ?
Pd1 P1 2.2314(13) . ?
P1 C11 1.842(6) . ?
P1 C31 1.843(5) . ?
P1 C21 1.851(6) . ?
O1 C18 1.290(7) . ?
N11 C12 1.345(7) . ?
N11 C19 1.359(7) . ?
N12 C18 1.345(6) . ?
N12 C19 1.354(7) . ?
N100 C101 1.322(6) . ?
N100 C113 1.366(7) . ?
C11 C12 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.402(8) . ?
C13 C14 1.365(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(8) . ?
C15 C19 1.424(7) . ?
C16 C17 1.360(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.444(7) . ?
C17 H17 0.9500 . ?
C21 C23 1.520(11) . ?
C21 C22 1.524(9) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.530(7) . ?
C31 C33 1.530(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C101 C102 1.413(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.365(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.406(7) . ?
C103 H103 0.9500 . ?
C104 C113 1.405(7) . ?
C104 C105 1.440(8) . ?
C105 C106 1.353(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.432(8) . ?
C106 H106 0.9500 . ?
C107 C112 1.407(7) . ?
C107 C108 1.410(7) . ?
C108 C109 1.371(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.410(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.386(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.421(8) . ?
C112 C113 1.434(7) . ?
O11 C1 1.311(7) . ?
O11 H11 0.85(15) . ?
O12 C1 1.218(7) . ?
C1 C2 1.505(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Cl31 1.733(9) . ?
C3 Cl32 1.733(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.732(12) . ?
C4 Cl41 1.733(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 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
C111 Pd1 N100 81.31(19) . . ?
C111 Pd1 N11 175.03(19) . . ?
N100 Pd1 N11 100.80(17) . . ?
C111 Pd1 P1 98.67(15) . . ?
N100 Pd1 P1 162.94(11) . . ?
N11 Pd1 P1 80.65(13) . . ?
C11 P1 C31 105.4(3) . . ?
C11 P1 C21 107.7(3) . . ?
C31 P1 C21 106.0(3) . . ?
C11 P1 Pd1 97.03(19) . . ?
C31 P1 Pd1 121.06(16) . . ?
C21 P1 Pd1 117.8(2) . . ?
C12 N11 C19 120.3(5) . . ?
C12 N11 Pd1 118.4(4) . . ?
C19 N11 Pd1 120.9(3) . . ?
C18 N12 C19 118.6(4) . . ?
C101 N100 C113 118.7(5) . . ?
C101 N100 Pd1 129.1(4) . . ?
C113 N100 Pd1 112.1(3) . . ?
C12 C11 P1 108.1(3) . . ?
C12 C11 H11A 110.1 . . ?
P1 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
P1 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N11 C12 C13 121.8(5) . . ?
N11 C12 C11 115.8(5) . . ?
C13 C12 C11 122.2(5) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 125.5(5) . . ?
C14 C15 C19 118.0(5) . . ?
C16 C15 C19 116.5(5) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O1 C18 N12 118.1(4) . . ?
O1 C18 C17 120.8(5) . . ?
N12 C18 C17 121.1(5) . . ?
N12 C19 N11 116.2(4) . . ?
N12 C19 C15 123.8(5) . . ?
N11 C19 C15 120.0(5) . . ?
C23 C21 C22 111.7(6) . . ?
C23 C21 P1 110.7(6) . . ?
C22 C21 P1 113.1(5) . . ?
C23 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
P1 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C33 110.4(4) . . ?
C32 C31 P1 110.8(4) . . ?
C33 C31 P1 111.7(4) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
P1 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N100 C101 C102 122.1(5) . . ?
N100 C101 H101 118.9 . . ?
C102 C101 H101 118.9 . . ?
C103 C102 C101 119.5(5) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.5(5) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C113 C104 C103 117.5(5) . . ?
C113 C104 C105 117.5(5) . . ?
C103 C104 C105 124.9(5) . . ?
C106 C105 C104 121.1(5) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 C107 121.6(5) . . ?
C105 C106 H106 119.2 . . ?
C107 C106 H106 119.2 . . ?
C112 C107 C108 117.5(5) . . ?
C112 C107 C106 119.3(4) . . ?
C108 C107 C106 123.2(5) . . ?
C109 C108 C107 120.1(5) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 121.3(5) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C111 C110 C109 121.4(5) . . ?
C111 C110 H110 119.3 . . ?
C109 C110 H110 119.3 . . ?
C110 C111 C112 116.1(5) . . ?
C110 C111 Pd1 130.8(5) . . ?
C112 C111 Pd1 112.9(3) . . ?
C107 C112 C111 123.5(4) . . ?
C107 C112 C113 118.5(5) . . ?
C111 C112 C113 118.0(4) . . ?
N100 C113 C104 122.4(4) . . ?
N100 C113 C112 115.7(4) . . ?
C104 C113 C112 121.9(5) . . ?
C1 O11 H11 112(10) . . ?
O12 C1 O11 124.4(5) . . ?
O12 C1 C2 122.0(5) . . ?
O11 C1 C2 113.6(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl31 C3 Cl32 111.1(6) . . ?
Cl31 C3 H3A 109.4 . . ?
Cl32 C3 H3A 109.4 . . ?
Cl31 C3 H3B 109.4 . . ?
Cl32 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
Cl42 C4 Cl41 109.1(10) . . ?
Cl42 C4 H4A 109.9 . . ?
Cl41 C4 H4A 109.9 . . ?
Cl42 C4 H4B 109.9 . . ?
Cl41 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?

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
C31 P1 C11 C12 -80.4(4) . . . . ?
C21 P1 C11 C12 166.7(4) . . . . ?
Pd1 P1 C11 C12 44.5(4) . . . . ?
C19 N11 C12 C13 -4.5(7) . . . . ?
Pd1 N11 C12 C13 -177.3(4) . . . . ?
C19 N11 C12 C11 171.5(4) . . . . ?
Pd1 N11 C12 C11 -1.2(6) . . . . ?
P1 C11 C12 N11 -31.1(6) . . . . ?
P1 C11 C12 C13 145.0(4) . . . . ?
N11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C14 -175.3(5) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C14 C15 C16 179.0(5) . . . . ?
C13 C14 C15 C19 0.1(8) . . . . ?
C14 C15 C16 C17 -177.1(5) . . . . ?
C19 C15 C16 C17 1.8(8) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C19 N12 C18 O1 -178.3(4) . . . . ?
C19 N12 C18 C17 1.3(7) . . . . ?
C16 C17 C18 O1 177.0(5) . . . . ?
C16 C17 C18 N12 -2.6(7) . . . . ?
C18 N12 C19 N11 -178.4(4) . . . . ?
C18 N12 C19 C15 1.6(7) . . . . ?
C12 N11 C19 N12 -173.6(4) . . . . ?
Pd1 N11 C19 N12 -1.0(6) . . . . ?
C12 N11 C19 C15 6.4(7) . . . . ?
Pd1 N11 C19 C15 178.9(3) . . . . ?
C14 C15 C19 N12 175.8(5) . . . . ?
C16 C15 C19 N12 -3.2(8) . . . . ?
C14 C15 C19 N11 -4.2(7) . . . . ?
C16 C15 C19 N11 176.8(5) . . . . ?
C11 P1 C21 C23 -63.6(6) . . . . ?
C31 P1 C21 C23 -176.0(5) . . . . ?
Pd1 P1 C21 C23 44.7(6) . . . . ?
C11 P1 C21 C22 62.7(7) . . . . ?
C31 P1 C21 C22 -49.8(7) . . . . ?
Pd1 P1 C21 C22 170.9(6) . . . . ?
C11 P1 C31 C32 -179.8(4) . . . . ?
C21 P1 C31 C32 -65.9(4) . . . . ?
Pd1 P1 C31 C32 71.8(4) . . . . ?
C11 P1 C31 C33 56.6(4) . . . . ?
C21 P1 C31 C33 170.6(4) . . . . ?
Pd1 P1 C31 C33 -51.7(4) . . . . ?
C113 N100 C101 C102 1.9(8) . . . . ?
Pd1 N100 C101 C102 177.7(4) . . . . ?
N100 C101 C102 C103 1.8(9) . . . . ?
C101 C102 C103 C104 -2.8(9) . . . . ?
C102 C103 C104 C113 0.2(8) . . . . ?
C102 C103 C104 C105 -179.5(5) . . . . ?
C113 C104 C105 C106 -2.5(8) . . . . ?
C103 C104 C105 C106 177.2(5) . . . . ?
C104 C105 C106 C107 0.8(8) . . . . ?
C105 C106 C107 C112 0.6(8) . . . . ?
C105 C106 C107 C108 178.9(5) . . . . ?
C112 C107 C108 C109 0.9(7) . . . . ?
C106 C107 C108 C109 -177.4(5) . . . . ?
C107 C108 C109 C110 -0.3(8) . . . . ?
C108 C109 C110 C111 -1.3(9) . . . . ?
C109 C110 C111 C112 2.2(8) . . . . ?
C109 C110 C111 Pd1 176.2(4) . . . . ?
C108 C107 C112 C111 0.0(7) . . . . ?
C106 C107 C112 C111 178.5(5) . . . . ?
C108 C107 C112 C113 -178.6(4) . . . . ?
C106 C107 C112 C113 -0.1(7) . . . . ?
C110 C111 C112 C107 -1.5(7) . . . . ?
Pd1 C111 C112 C107 -176.7(4) . . . . ?
C110 C111 C112 C113 177.1(4) . . . . ?
Pd1 C111 C112 C113 1.9(6) . . . . ?
C101 N100 C113 C104 -4.7(7) . . . . ?
Pd1 N100 C113 C104 178.9(4) . . . . ?
C101 N100 C113 C112 175.7(4) . . . . ?
Pd1 N100 C113 C112 -0.7(5) . . . . ?
C103 C104 C113 N100 3.6(7) . . . . ?
C105 C104 C113 N100 -176.6(4) . . . . ?
C103 C104 C113 C112 -176.8(5) . . . . ?
C105 C104 C113 C112 2.9(7) . . . . ?
C107 C112 C113 N100 177.9(4) . . . . ?
C111 C112 C113 N100 -0.7(6) . . . . ?
C107 C112 C113 C104 -1.7(7) . . . . ?
C111 C112 C113 C104 179.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11 O1 0.85(15) 1.64(15) 2.467(5) 164(15) . yes
C3^a H3A^a O12 0.99 2.32 3.192(16) 146.8 . yes
C4^b H4B^b O12 0.99 2.13 3.00(4) 145.2 . yes

_refine_diff_density_max         1.324
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_jk821a
_database_code_depnum_ccdc_archive 'CCDC 2082476'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT971_jk821a              
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From C211            3.87 eA-3  
RESPONSE: The highest difference peaks are located close to the metal atoms. 
Data were checked for unaccounted twinning and wrongly assigned atom types. 
The details of absorption correction performed are given below. 
;
# end Validation Reply

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H28 Cl Cu N3 O P Pd, 2.5(C H2 Cl2)'
_chemical_formula_sum            'C30.50 H33 Cl6 Cu N3 O P Pd'
_exptl_crystal_recrystallization_method 
'vapor diffusion in a DCM/hexane system at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         871.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

_cell_length_a                   20.5675(4)
_cell_length_b                   16.21405(19)
_cell_length_c                   21.6642(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.286(2)
_cell_angle_gamma                90
_cell_volume                     6859.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    43481
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      70.2730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    9.980
_shelx_estimated_absorpt_T_min   0.067
_shelx_estimated_absorpt_T_max   0.244
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68466
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             12362
_reflns_number_gt                11291
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1418P)²+49.7916P] 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         12362
_refine_ls_number_parameters     820
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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 0.37758(3) 0.65976(4) 0.29241(3) 0.03391(18) Uani 1 1 d . . . . .
Cu1 Cu 0.43356(6) 0.53351(7) 0.23528(6) 0.0383(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51480(11) 0.48788(14) 0.31506(10) 0.0459(5) Uani 1 1 d . . . . .
P1 P 0.43651(10) 0.77745(12) 0.31327(10) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.3689(3) 0.4385(4) 0.1191(3) 0.0432(13) Uani 1 1 d . . . . .
N11 N 0.3636(4) 0.7027(4) 0.1949(3) 0.0363(14) Uani 1 1 d . . . . .
N12 N 0.3686(3) 0.5692(4) 0.1561(3) 0.0359(14) Uani 1 1 d . . . . .
N100 N 0.2932(4) 0.5751(4) 0.2755(3) 0.0380(15) Uani 1 1 d . . . . .
C11 C 0.3823(4) 0.8369(5) 0.2434(4) 0.0367(17) Uani 1 1 d . . . . .
H11A H 0.342777 0.860170 0.254244 0.044 Uiso 1 1 calc R U . . .
H11B H 0.409110 0.883401 0.234101 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3573(4) 0.7840(5) 0.1847(4) 0.0406(18) Uani 1 1 d . . . . .
C13 C 0.3339(5) 0.8181(6) 0.1232(5) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.332327 0.876231 0.117631 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3131(5) 0.7665(6) 0.0702(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.294204 0.788805 0.027759 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3199(4) 0.6807(5) 0.0790(4) 0.0405(18) Uani 1 1 d . . . . .
C16 C 0.3031(4) 0.6209(6) 0.0279(4) 0.0437(19) Uani 1 1 d . . . . .
H16 H 0.281764 0.637961 -0.015756 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3172(4) 0.5410(6) 0.0411(4) 0.0433(19) Uani 1 1 d . . . . .
H17 H 0.303967 0.501898 0.006720 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3526(4) 0.5124(6) 0.1072(4) 0.0416(19) Uani 1 1 d . . . . .
C19 C 0.3502(4) 0.6506(5) 0.1428(4) 0.0349(16) Uani 1 1 d . . . . .
C31 C 0.5237(4) 0.7802(5) 0.3071(4) 0.0386(17) Uani 1 1 d . . . . .
H31 H 0.537379 0.839240 0.306490 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5252(5) 0.7399(6) 0.2433(4) 0.0436(19) Uani 1 1 d . . . . .
H32A H 0.511092 0.682047 0.242505 0.065 Uiso 1 1 calc R U . . .
H32B H 0.571712 0.742754 0.240403 0.065 Uiso 1 1 calc R U . . .
H32C H 0.493667 0.769191 0.206390 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5740(5) 0.7392(6) 0.3659(5) 0.0457(19) Uani 1 1 d . . . . .
H33A H 0.572233 0.766734 0.405575 0.069 Uiso 1 1 calc R U . . .
H33B H 0.620398 0.743554 0.362733 0.069 Uiso 1 1 calc R U . . .
H33C H 0.561892 0.680935 0.367190 0.069 Uiso 1 1 calc R U . . .
C41 C 0.4392(5) 0.8407(5) 0.3847(4) 0.0395(18) Uani 1 1 d . . . . .
H41 H 0.471743 0.813565 0.423656 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3698(5) 0.8435(6) 0.3953(5) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.337527 0.874298 0.359879 0.074 Uiso 1 1 calc R U . . .
H42B H 0.374097 0.870720 0.436825 0.074 Uiso 1 1 calc R U . . .
H42C H 0.352811 0.787125 0.396217 0.074 Uiso 1 1 calc R U . . .
C43 C 0.4664(5) 0.9286(5) 0.3803(4) 0.046(2) Uani 1 1 d . . . . .
H43A H 0.513484 0.925366 0.379007 0.069 Uiso 1 1 calc R U . . .
H43B H 0.465444 0.960585 0.418425 0.069 Uiso 1 1 calc R U . . .
H43C H 0.437409 0.955578 0.340763 0.069 Uiso 1 1 calc R U . . .
C101 C 0.2465(4) 0.5521(5) 0.2202(4) 0.0382(17) Uani 1 1 d . . . . .
H101 H 0.252108 0.569220 0.180200 0.046 Uiso 1 1 calc R U . . .
C102 C 0.1895(4) 0.5038(5) 0.2186(5) 0.0425(19) Uani 1 1 d . . . . .
H102 H 0.157668 0.487378 0.178305 0.051 Uiso 1 1 calc R U . . .
C103 C 0.1807(5) 0.4806(5) 0.2764(5) 0.046(2) Uani 1 1 d . . . . .
H103 H 0.141396 0.449662 0.276278 0.055 Uiso 1 1 calc R U . . .
C104 C 0.2291(4) 0.5022(5) 0.3355(5) 0.0401(18) Uani 1 1 d . . . . .
C105 C 0.2259(5) 0.4793(5) 0.3983(5) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.187468 0.449180 0.401411 0.056 Uiso 1 1 calc R U . . .
C106 C 0.2761(5) 0.4995(6) 0.4531(5) 0.048(2) Uani 1 1 d . . . . .
H106 H 0.272658 0.482536 0.493893 0.058 Uiso 1 1 calc R U . . .
C107 C 0.3345(5) 0.5460(5) 0.4511(5) 0.044(2) Uani 1 1 d . . . . .
C108 C 0.3910(5) 0.5631(6) 0.5072(4) 0.049(2) Uani 1 1 d . . . . .
H108 H 0.390791 0.544155 0.548660 0.059 Uiso 1 1 calc R U . . .
C109 C 0.4458(5) 0.6069(6) 0.5015(5) 0.053(2) Uani 1 1 d . . . . .
H109 H 0.484402 0.616116 0.538727 0.063 Uiso 1 1 calc R U . . .
C110 C 0.4452(5) 0.6380(6) 0.4411(4) 0.048(2) Uani 1 1 d . . . . .
H110 H 0.482722 0.670360 0.438552 0.057 Uiso 1 1 calc R U . . .
C111 C 0.3906(5) 0.6228(5) 0.3843(4) 0.0426(19) Uani 1 1 d . . . . .
C112 C 0.3370(5) 0.5763(5) 0.3905(4) 0.0403(18) Uani 1 1 d . . . . .
C113 C 0.2850(4) 0.5514(5) 0.3327(4) 0.0376(17) Uani 1 1 d . . . . .
Pd2 Pd 0.14272(3) 0.18383(3) 0.26467(2) 0.02750(17) Uani 1 1 d . . . . .
Cu2 Cu 0.04950(6) 0.30965(7) 0.21352(6) 0.0359(3) Uani 1 1 d . . . . .
Cl2 Cl 0.02893(11) 0.34531(12) 0.30049(10) 0.0420(4) Uani 1 1 d . . . . .
P2 P 0.09906(9) 0.06577(11) 0.28653(9) 0.0280(4) Uani 1 1 d . . . . .
O2 O 0.0289(3) 0.4081(3) 0.0970(3) 0.0437(14) Uani 1 1 d . . . . .
N21 N 0.0884(3) 0.1436(4) 0.1680(3) 0.0292(12) Uani 1 1 d . . . . .
N22 N 0.0575(3) 0.2766(4) 0.1319(3) 0.0349(14) Uani 1 1 d . . . . .
N200 N 0.2143(3) 0.2666(4) 0.2434(3) 0.0311(13) Uani 1 1 d . . . . .
C21 C 0.1031(4) 0.0071(4) 0.2146(4) 0.0323(15) Uani 1 1 d . . . . .
H21A H 0.149225 -0.017284 0.223571 0.039 Uiso 1 1 calc R U . . .
H21B H 0.069331 -0.038423 0.205709 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0881(4) 0.0622(5) 0.1562(4) 0.0340(16) Uani 1 1 d . . . . .
C23 C 0.0722(4) 0.0307(5) 0.0931(4) 0.0393(17) Uani 1 1 d . . . . .
H23 H 0.069486 -0.027142 0.085638 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0607(5) 0.0849(6) 0.0420(4) 0.0426(19) Uani 1 1 d . . . . .
H24 H 0.055295 0.064595 -0.000452 0.051 Uiso 1 1 calc R U . . .
C25 C 0.0569(4) 0.1688(5) 0.0520(4) 0.0369(17) Uani 1 1 d . . . . .
C26 C 0.0396(5) 0.2303(6) 0.0017(4) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.033211 0.215041 -0.042168 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0324(4) 0.3092(5) 0.0168(4) 0.0429(19) Uani 1 1 d . . . . .
H27 H 0.022839 0.349345 -0.016770 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0388(5) 0.3359(5) 0.0825(4) 0.0418(19) Uani 1 1 d . . . . .
C29 C 0.0674(4) 0.1964(5) 0.1167(4) 0.0360(16) Uani 1 1 d . . . . .
C51 C 0.0088(4) 0.0617(5) 0.2845(4) 0.0344(16) Uani 1 1 d . . . . .
H51 H -0.004971 0.002452 0.283542 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0380(4) 0.1034(5) 0.2242(4) 0.0372(17) Uani 1 1 d . . . . .
H52A H -0.085091 0.103165 0.225888 0.056 Uiso 1 1 calc R U . . .
H52B H -0.036240 0.073627 0.185405 0.056 Uiso 1 1 calc R U . . .
H52C H -0.023033 0.160497 0.222324 0.056 Uiso 1 1 calc R U . . .
C53 C 0.0022(4) 0.1008(5) 0.3469(4) 0.0370(17) Uani 1 1 d . . . . .
H53A H 0.015781 0.158948 0.348872 0.056 Uiso 1 1 calc R U . . .
H53B H 0.031998 0.071585 0.384813 0.056 Uiso 1 1 calc R U . . .
H53C H -0.045419 0.096898 0.346662 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1485(4) 0.0043(5) 0.3574(4) 0.0329(16) Uani 1 1 d . . . . .
H61 H 0.146946 0.034207 0.397264 0.040 Uiso 1 1 calc R U . . .
C62 C 0.2235(4) -0.0004(5) 0.3600(4) 0.0414(18) Uani 1 1 d . . . . .
H62A H 0.249621 -0.031128 0.398803 0.062 Uiso 1 1 calc R U . . .
H62B H 0.242145 0.055468 0.361778 0.062 Uiso 1 1 calc R U . . .
H62C H 0.226783 -0.028617 0.321082 0.062 Uiso 1 1 calc R U . . .
C63 C 0.1184(5) -0.0822(5) 0.3590(4) 0.0377(17) Uani 1 1 d . . . . .
H63A H 0.121326 -0.114232 0.321644 0.057 Uiso 1 1 calc R U . . .
H63B H 0.070293 -0.077280 0.357193 0.057 Uiso 1 1 calc R U . . .
H63C H 0.144240 -0.110253 0.399331 0.057 Uiso 1 1 calc R U . . .
C201 C 0.2226(4) 0.2865(5) 0.1869(4) 0.0328(15) Uani 1 1 d . . . . .
H201 H 0.189527 0.268129 0.147926 0.039 Uiso 1 1 calc R U . . .
C202 C 0.2778(4) 0.3334(5) 0.1824(4) 0.0376(17) Uani 1 1 d . . . . .
H202 H 0.281624 0.346878 0.140985 0.045 Uiso 1 1 calc R U . . .
C203 C 0.3261(4) 0.3598(5) 0.2375(4) 0.0359(16) Uani 1 1 d . . . . .
H203 H 0.363660 0.392122 0.234899 0.043 Uiso 1 1 calc R U . . .
C204 C 0.3198(4) 0.3385(5) 0.2990(4) 0.0349(16) Uani 1 1 d . . . . .
C205 C 0.3675(4) 0.3640(5) 0.3600(4) 0.0378(17) Uani 1 1 d . . . . .
H205 H 0.406923 0.395057 0.360750 0.045 Uiso 1 1 calc R U . . .
C206 C 0.3562(4) 0.3437(5) 0.4171(4) 0.0409(18) Uani 1 1 d . . . . .
H206 H 0.387657 0.361872 0.456976 0.049 Uiso 1 1 calc R U . . .
C207 C 0.2987(4) 0.2962(5) 0.4182(4) 0.0347(16) Uani 1 1 d . . . . .
C208 C 0.2833(4) 0.2780(5) 0.4757(4) 0.0366(17) Uani 1 1 d . . . . .
H208 H 0.313558 0.295172 0.516548 0.044 Uiso 1 1 calc R U . . .
C209 C 0.2244(5) 0.2355(5) 0.4729(4) 0.0417(18) Uani 1 1 d . . . . .
H209 H 0.212704 0.227391 0.511596 0.050 Uiso 1 1 calc R U . . .
C210 C 0.1812(4) 0.2036(5) 0.4135(4) 0.0328(15) Uani 1 1 d . . . . .
H210 H 0.142198 0.171915 0.412942 0.039 Uiso 1 1 calc R U . . .
C211 C 0.1953(4) 0.2183(5) 0.3559(4) 0.0306(15) Uani 1 1 d . . . . .
C212 C 0.2517(4) 0.2665(4) 0.3589(4) 0.0313(15) Uani 1 1 d . . . . .
C213 C 0.2628(4) 0.2907(5) 0.2993(4) 0.0332(15) Uani 1 1 d . . . . .
C1 C 0.1245(6) 0.6958(5) 0.4465(6) 0.067(3) Uani 1 1 d D . . . .
H1A H 0.077771 0.710042 0.418440 0.081 Uiso 1 1 calc R U . . .
H1B H 0.137912 0.736233 0.482564 0.081 Uiso 1 1 calc R U . . .
Cl11 Cl 0.18127(13) 0.70331(14) 0.40101(11) 0.0509(5) Uani 1 1 d D . . . .
Cl12 Cl 0.12364(18) 0.59664(18) 0.47866(17) 0.0768(9) Uani 1 1 d D . . . .
C2 C 0.1427(4) 0.7603(6) 0.1994(3) 0.051(2) Uani 1 1 d D . . . .
H2A H 0.101806 0.775848 0.211645 0.061 Uiso 1 1 calc R U . . .
H2B H 0.139562 0.700608 0.189205 0.061 Uiso 1 1 calc R U . . .
Cl21 Cl 0.14316(19) 0.81627(17) 0.12995(14) 0.0707(8) Uani 1 1 d D . . . .
Cl22 Cl 0.21671(13) 0.77918(18) 0.26524(13) 0.0617(6) Uani 1 1 d D . . . .
C3 C 0.1021(4) 0.5282(5) 0.0276(4) 0.0387(17) Uani 1 1 d . . . . .
H3A H 0.071471 0.510238 0.052349 0.046 Uiso 1 1 calc R U . . .
H3B H 0.073967 0.535262 -0.018388 0.046 Uiso 1 1 calc R U . . .
Cl31 Cl 0.16465(11) 0.45130(12) 0.03296(10) 0.0432(4) Uani 1 1 d . . . . .
Cl32 Cl 0.14013(11) 0.62362(12) 0.05875(10) 0.0441(4) Uani 1 1 d . . . . .
C4 C 0.5701(5) 0.6464(6) 0.1003(5) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.574505 0.601784 0.132591 0.062 Uiso 1 1 calc R U . . .
H4B H 0.598591 0.693379 0.122520 0.062 Uiso 1 1 calc R U . . .
Cl41 Cl 0.59998(13) 0.61059(16) 0.03676(15) 0.0613(6) Uani 1 1 d . . . . .
Cl42 Cl 0.48436(15) 0.6776(2) 0.07031(13) 0.0767(9) Uani 1 1 d . . . . .
C5 C 0.3233(5) 0.0880(11) 0.1838(3) 0.068(3) Uani 0.822(12) 1 d D U P A 1
H5A H 0.343600 0.143930 0.191488 0.081 Uiso 0.822(12) 1 calc R U P A 1
H5B H 0.358518 0.050178 0.177633 0.081 Uiso 0.822(12) 1 calc R U P A 1
Cl51 Cl 0.2536(2) 0.0896(5) 0.11238(19) 0.089(2) Uani 0.822(12) 1 d D U P A 1
Cl52 Cl 0.3030(3) 0.0571(4) 0.2531(2) 0.0628(12) Uani 0.822(12) 1 d D U P A 1
C6 C 0.273(3) 0.005(2) 0.2006(11) 0.066(5) Uani 0.178(12) 1 d D U P A 2
H6A H 0.303395 -0.043293 0.207695 0.079 Uiso 0.178(12) 1 calc R U P A 2
H6B H 0.231693 -0.010517 0.212853 0.079 Uiso 0.178(12) 1 calc R U P A 2
Cl61 Cl 0.2477(12) 0.034(2) 0.1184(9) 0.083(5) Uani 0.178(12) 1 d D U P A 2
Cl62 Cl 0.3150(15) 0.088(2) 0.2493(12) 0.079(5) Uani 0.178(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C111 2.015(9) . ?
Pd1 N100 2.152(7) . ?
Pd1 N11 2.156(6) . ?
Pd1 P1 2.230(2) . ?
Pd1 Cu1 2.8182(13) . ?
Cu1 N12 1.904(7) . ?
Cu1 Cl1 2.125(2) . ?
P1 C31 1.839(8) . ?
P1 C41 1.844(8) . ?
P1 C11 1.846(8) . ?
O1 C18 1.249(11) . ?
N11 C12 1.336(11) . ?
N11 C19 1.368(11) . ?
N12 C18 1.365(11) . ?
N12 C19 1.378(11) . ?
N100 C101 1.333(12) . ?
N100 C113 1.356(11) . ?
C11 C12 1.485(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(13) . ?
C13 C14 1.377(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(13) . ?
C14 H14 0.9500 . ?
C15 C19 1.413(12) . ?
C15 C16 1.430(13) . ?
C16 C17 1.339(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.463(13) . ?
C17 H17 0.9500 . ?
C31 C33 1.518(13) . ?
C31 C32 1.538(12) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C42 1.516(12) . ?
C41 C43 1.544(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C101 C102 1.401(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.375(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(15) . ?
C103 H103 0.9500 . ?
C104 C113 1.416(12) . ?
C104 C105 1.431(13) . ?
C105 C106 1.346(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.429(14) . ?
C106 H106 0.9500 . ?
C107 C112 1.417(12) . ?
C107 C108 1.421(14) . ?
C108 C109 1.370(15) . ?
C108 H108 0.9500 . ?
C109 C110 1.397(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.403(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.378(13) . ?
C112 C113 1.426(13) . ?
Pd2 C211 2.012(7) . ?
Pd2 N21 2.143(6) . ?
Pd2 N200 2.146(6) . ?
Pd2 P2 2.2276(18) . ?
Pd2 Cu2 2.7809(12) . ?
Cu2 N22 1.904(7) . ?
Cu2 Cl2 2.136(2) . ?
P2 C51 1.844(8) . ?
P2 C61 1.845(7) . ?
P2 C21 1.849(7) . ?
O2 C28 1.245(11) . ?
N21 C22 1.344(10) . ?
N21 C29 1.360(10) . ?
N22 C29 1.372(11) . ?
N22 C28 1.400(10) . ?
N200 C201 1.327(10) . ?
N200 C213 1.363(11) . ?
C21 C22 1.500(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.399(11) . ?
C23 C24 1.373(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(12) . ?
C24 H24 0.9500 . ?
C25 C29 1.422(12) . ?
C25 C26 1.437(12) . ?
C26 C27 1.340(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.454(13) . ?
C27 H27 0.9500 . ?
C51 C52 1.518(11) . ?
C51 C53 1.537(11) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.527(11) . ?
C61 C63 1.540(11) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C201 C202 1.395(11) . ?
C201 H201 0.9500 . ?
C202 C203 1.361(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.420(12) . ?
C203 H203 0.9500 . ?
C204 C213 1.409(11) . ?
C204 C205 1.438(12) . ?
C205 C206 1.368(13) . ?
C205 H205 0.9500 . ?
C206 C207 1.417(12) . ?
C206 H206 0.9500 . ?
C207 C208 1.409(12) . ?
C207 C212 1.428(11) . ?
C208 C209 1.378(12) . ?
C208 H208 0.9500 . ?
C209 C210 1.413(12) . ?
C209 H209 0.9500 . ?
C210 C211 1.387(11) . ?
C210 H210 0.9500 . ?
C211 C212 1.382(11) . ?
C212 C213 1.434(11) . ?
C1 Cl11 1.753(7) . ?
C1 Cl12 1.755(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl22 1.756(6) . ?
C2 Cl21 1.760(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl31 1.769(8) . ?
C3 Cl32 1.769(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.751(11) . ?
C4 Cl41 1.772(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 Cl51 1.749(7) . ?
C5 Cl52 1.751(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Cl61 1.756(9) . ?
C6 Cl62 1.759(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 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
C111 Pd1 N100 80.1(3) . . ?
C111 Pd1 N11 178.5(3) . . ?
N100 Pd1 N11 100.8(3) . . ?
C111 Pd1 P1 99.2(3) . . ?
N100 Pd1 P1 159.79(18) . . ?
N11 Pd1 P1 79.57(19) . . ?
C111 Pd1 Cu1 105.8(2) . . ?
N100 Pd1 Cu1 83.16(17) . . ?
N11 Pd1 Cu1 75.60(19) . . ?
P1 Pd1 Cu1 116.08(6) . . ?
N12 Cu1 Cl1 171.6(2) . . ?
N12 Cu1 Pd1 84.7(2) . . ?
Cl1 Cu1 Pd1 102.77(7) . . ?
C31 P1 C41 106.0(4) . . ?
C31 P1 C11 106.2(4) . . ?
C41 P1 C11 104.4(4) . . ?
C31 P1 Pd1 119.1(3) . . ?
C41 P1 Pd1 121.2(3) . . ?
C11 P1 Pd1 97.5(3) . . ?
C12 N11 C19 119.3(7) . . ?
C12 N11 Pd1 117.1(5) . . ?
C19 N11 Pd1 122.7(5) . . ?
C18 N12 C19 120.0(7) . . ?
C18 N12 Cu1 115.1(6) . . ?
C19 N12 Cu1 123.3(5) . . ?
C101 N100 C113 118.8(7) . . ?
C101 N100 Pd1 130.2(6) . . ?
C113 N100 Pd1 110.5(6) . . ?
C12 C11 P1 111.0(6) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 122.7(8) . . ?
N11 C12 C11 116.1(8) . . ?
C13 C12 C11 121.0(8) . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C19 118.0(8) . . ?
C14 C15 C16 125.2(8) . . ?
C19 C15 C16 116.6(8) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O1 C18 N12 120.2(8) . . ?
O1 C18 C17 121.7(8) . . ?
N12 C18 C17 118.1(8) . . ?
N11 C19 N12 116.6(7) . . ?
N11 C19 C15 120.5(8) . . ?
N12 C19 C15 122.9(7) . . ?
C33 C31 C32 111.5(7) . . ?
C33 C31 P1 110.7(6) . . ?
C32 C31 P1 110.5(6) . . ?
C33 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
P1 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C41 C43 111.0(7) . . ?
C42 C41 P1 111.3(6) . . ?
C43 C41 P1 112.2(6) . . ?
C42 C41 H41 107.4 . . ?
C43 C41 H41 107.4 . . ?
P1 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N100 C101 C102 122.6(8) . . ?
N100 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C103 C102 C101 118.7(9) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C102 C103 C104 120.4(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C113 117.2(8) . . ?
C103 C104 C105 124.9(8) . . ?
C113 C104 C105 117.9(9) . . ?
C106 C105 C104 121.5(9) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 H105 119.2 . . ?
C105 C106 C107 121.4(8) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C112 C107 C108 117.9(9) . . ?
C112 C107 C106 119.0(9) . . ?
C108 C107 C106 123.1(8) . . ?
C109 C108 C107 119.9(8) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.4(10) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C109 C110 C111 121.8(9) . . ?
C109 C110 H110 119.1 . . ?
C111 C110 H110 119.1 . . ?
C112 C111 C110 117.0(8) . . ?
C112 C111 Pd1 113.4(7) . . ?
C110 C111 Pd1 129.6(7) . . ?
C111 C112 C107 122.9(9) . . ?
C111 C112 C113 118.1(8) . . ?
C107 C112 C113 118.8(8) . . ?
N100 C113 C104 122.3(8) . . ?
N100 C113 C112 116.7(7) . . ?
C104 C113 C112 121.0(8) . . ?
C211 Pd2 N21 178.3(3) . . ?
C211 Pd2 N200 81.0(3) . . ?
N21 Pd2 N200 99.4(2) . . ?
C211 Pd2 P2 99.1(2) . . ?
N21 Pd2 P2 79.90(16) . . ?
N200 Pd2 P2 158.80(17) . . ?
C211 Pd2 Cu2 106.2(2) . . ?
N21 Pd2 Cu2 75.57(18) . . ?
N200 Pd2 Cu2 83.66(16) . . ?
P2 Pd2 Cu2 116.21(6) . . ?
N22 Cu2 Cl2 173.9(2) . . ?
N22 Cu2 Pd2 85.03(19) . . ?
Cl2 Cu2 Pd2 98.61(7) . . ?
C51 P2 C61 106.8(4) . . ?
C51 P2 C21 105.8(4) . . ?
C61 P2 C21 105.3(3) . . ?
C51 P2 Pd2 119.7(3) . . ?
C61 P2 Pd2 119.1(3) . . ?
C21 P2 Pd2 97.8(2) . . ?
C22 N21 C29 118.7(7) . . ?
C22 N21 Pd2 117.1(5) . . ?
C29 N21 Pd2 122.7(5) . . ?
C29 N22 C28 119.6(7) . . ?
C29 N22 Cu2 123.5(5) . . ?
C28 N22 Cu2 115.7(6) . . ?
C201 N200 C213 118.8(7) . . ?
C201 N200 Pd2 130.2(5) . . ?
C213 N200 Pd2 110.3(5) . . ?
C22 C21 P2 110.7(5) . . ?
C22 C21 H21A 109.5 . . ?
P2 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N21 C22 C23 122.1(7) . . ?
N21 C22 C21 115.8(6) . . ?
C23 C22 C21 122.1(7) . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C29 117.7(7) . . ?
C24 C25 C26 125.2(8) . . ?
C29 C25 C26 117.1(8) . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 122.7(8) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O2 C28 N22 118.8(8) . . ?
O2 C28 C27 123.7(7) . . ?
N22 C28 C27 117.5(8) . . ?
N21 C29 N22 115.7(7) . . ?
N21 C29 C25 121.2(7) . . ?
N22 C29 C25 123.1(7) . . ?
C52 C51 C53 111.4(7) . . ?
C52 C51 P2 111.5(5) . . ?
C53 C51 P2 109.3(5) . . ?
C52 C51 H51 108.2 . . ?
C53 C51 H51 108.2 . . ?
P2 C51 H51 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 111.3(6) . . ?
C62 C61 P2 110.2(5) . . ?
C63 C61 P2 113.0(6) . . ?
C62 C61 H61 107.4 . . ?
C63 C61 H61 107.4 . . ?
P2 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N200 C201 C202 122.6(7) . . ?
N200 C201 H201 118.7 . . ?
C202 C201 H201 118.7 . . ?
C203 C202 C201 119.7(8) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C202 C203 C204 119.4(7) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C213 C204 C203 117.4(7) . . ?
C213 C204 C205 118.8(7) . . ?
C203 C204 C205 123.8(8) . . ?
C206 C205 C204 120.1(8) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C207 121.8(8) . . ?
C205 C206 H206 119.1 . . ?
C207 C206 H206 119.1 . . ?
C208 C207 C206 123.4(7) . . ?
C208 C207 C212 116.6(7) . . ?
C206 C207 C212 120.0(7) . . ?
C209 C208 C207 120.3(8) . . ?
C209 C208 H208 119.8 . . ?
C207 C208 H208 119.8 . . ?
C208 C209 C210 121.0(8) . . ?
C208 C209 H209 119.5 . . ?
C210 C209 H209 119.5 . . ?
C211 C210 C209 120.5(7) . . ?
C211 C210 H210 119.7 . . ?
C209 C210 H210 119.7 . . ?
C212 C211 C210 117.6(7) . . ?
C212 C211 Pd2 112.8(5) . . ?
C210 C211 Pd2 129.5(6) . . ?
C211 C212 C207 123.7(7) . . ?
C211 C212 C213 118.7(7) . . ?
C207 C212 C213 117.6(7) . . ?
N200 C213 C204 122.1(7) . . ?
N200 C213 C212 116.4(7) . . ?
C204 C213 C212 121.6(7) . . ?
Cl11 C1 Cl12 112.2(5) . . ?
Cl11 C1 H1A 109.2 . . ?
Cl12 C1 H1A 109.2 . . ?
Cl11 C1 H1B 109.2 . . ?
Cl12 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
Cl22 C2 Cl21 111.6(5) . . ?
Cl22 C2 H2A 109.3 . . ?
Cl21 C2 H2A 109.3 . . ?
Cl22 C2 H2B 109.3 . . ?
Cl21 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
Cl31 C3 Cl32 111.5(5) . . ?
Cl31 C3 H3A 109.3 . . ?
Cl32 C3 H3A 109.3 . . ?
Cl31 C3 H3B 109.3 . . ?
Cl32 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
Cl42 C4 Cl41 111.2(5) . . ?
Cl42 C4 H4A 109.4 . . ?
Cl41 C4 H4A 109.4 . . ?
Cl42 C4 H4B 109.4 . . ?
Cl41 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
Cl51 C5 Cl52 114.4(6) . . ?
Cl51 C5 H5A 108.7 . . ?
Cl52 C5 H5A 108.7 . . ?
Cl51 C5 H5B 108.7 . . ?
Cl52 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
Cl61 C6 Cl62 109.6(12) . . ?
Cl61 C6 H6A 109.8 . . ?
Cl62 C6 H6A 109.8 . . ?
Cl61 C6 H6B 109.8 . . ?
Cl62 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?

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
C31 P1 C11 C12 86.0(6) . . . . ?
C41 P1 C11 C12 -162.3(6) . . . . ?
Pd1 P1 C11 C12 -37.3(6) . . . . ?
C19 N11 C12 C13 3.6(12) . . . . ?
Pd1 N11 C12 C13 -166.0(7) . . . . ?
C19 N11 C12 C11 -171.3(7) . . . . ?
Pd1 N11 C12 C11 19.1(9) . . . . ?
P1 C11 C12 N11 14.8(9) . . . . ?
P1 C11 C12 C13 -160.3(7) . . . . ?
N11 C12 C13 C14 3.4(14) . . . . ?
C11 C12 C13 C14 178.1(8) . . . . ?
C12 C13 C14 C15 -4.0(14) . . . . ?
C13 C14 C15 C19 -1.9(13) . . . . ?
C13 C14 C15 C16 -177.1(9) . . . . ?
C14 C15 C16 C17 173.9(8) . . . . ?
C19 C15 C16 C17 -1.3(12) . . . . ?
C15 C16 C17 C18 -2.6(12) . . . . ?
C19 N12 C18 O1 -179.6(7) . . . . ?
Cu1 N12 C18 O1 14.1(10) . . . . ?
C19 N12 C18 C17 1.3(11) . . . . ?
Cu1 N12 C18 C17 -164.9(6) . . . . ?
C16 C17 C18 O1 -176.4(8) . . . . ?
C16 C17 C18 N12 2.7(12) . . . . ?
C12 N11 C19 N12 169.4(7) . . . . ?
Pd1 N11 C19 N12 -21.7(9) . . . . ?
C12 N11 C19 C15 -9.8(11) . . . . ?
Pd1 N11 C19 C15 159.2(6) . . . . ?
C18 N12 C19 N11 175.4(7) . . . . ?
Cu1 N12 C19 N11 -19.5(9) . . . . ?
C18 N12 C19 C15 -5.4(11) . . . . ?
Cu1 N12 C19 C15 159.7(6) . . . . ?
C14 C15 C19 N11 8.9(11) . . . . ?
C16 C15 C19 N11 -175.5(7) . . . . ?
C14 C15 C19 N12 -170.2(7) . . . . ?
C16 C15 C19 N12 5.4(11) . . . . ?
C41 P1 C31 C33 64.3(7) . . . . ?
C11 P1 C31 C33 175.0(6) . . . . ?
Pd1 P1 C31 C33 -76.5(6) . . . . ?
C41 P1 C31 C32 -171.7(6) . . . . ?
C11 P1 C31 C32 -61.0(7) . . . . ?
Pd1 P1 C31 C32 47.5(7) . . . . ?
C31 P1 C41 C42 -179.9(6) . . . . ?
C11 P1 C41 C42 68.2(7) . . . . ?
Pd1 P1 C41 C42 -40.1(7) . . . . ?
C31 P1 C41 C43 55.0(7) . . . . ?
C11 P1 C41 C43 -56.9(7) . . . . ?
Pd1 P1 C41 C43 -165.2(5) . . . . ?
C113 N100 C101 C102 -0.6(12) . . . . ?
Pd1 N100 C101 C102 -171.8(6) . . . . ?
N100 C101 C102 C103 1.4(12) . . . . ?
C101 C102 C103 C104 -2.5(12) . . . . ?
C102 C103 C104 C113 2.7(11) . . . . ?
C102 C103 C104 C105 -178.1(8) . . . . ?
C103 C104 C105 C106 177.1(8) . . . . ?
C113 C104 C105 C106 -3.8(12) . . . . ?
C104 C105 C106 C107 1.0(13) . . . . ?
C105 C106 C107 C112 4.5(13) . . . . ?
C105 C106 C107 C108 -175.0(8) . . . . ?
C112 C107 C108 C109 -0.6(13) . . . . ?
C106 C107 C108 C109 178.9(9) . . . . ?
C107 C108 C109 C110 2.8(14) . . . . ?
C108 C109 C110 C111 -2.9(15) . . . . ?
C109 C110 C111 C112 0.6(13) . . . . ?
C109 C110 C111 Pd1 -179.8(7) . . . . ?
C110 C111 C112 C107 1.6(12) . . . . ?
Pd1 C111 C112 C107 -178.0(6) . . . . ?
C110 C111 C112 C113 -172.5(8) . . . . ?
Pd1 C111 C112 C113 7.9(10) . . . . ?
C108 C107 C112 C111 -1.7(12) . . . . ?
C106 C107 C112 C111 178.8(8) . . . . ?
C108 C107 C112 C113 172.4(7) . . . . ?
C106 C107 C112 C113 -7.1(12) . . . . ?
C101 N100 C113 C104 0.9(11) . . . . ?
Pd1 N100 C113 C104 173.7(6) . . . . ?
C101 N100 C113 C112 178.9(7) . . . . ?
Pd1 N100 C113 C112 -8.3(8) . . . . ?
C103 C104 C113 N100 -1.9(11) . . . . ?
C105 C104 C113 N100 178.8(7) . . . . ?
C103 C104 C113 C112 -179.8(7) . . . . ?
C105 C104 C113 C112 0.9(11) . . . . ?
C111 C112 C113 N100 0.8(11) . . . . ?
C107 C112 C113 N100 -173.6(7) . . . . ?
C111 C112 C113 C104 178.8(7) . . . . ?
C107 C112 C113 C104 4.5(11) . . . . ?
C51 P2 C21 C22 87.8(6) . . . . ?
C61 P2 C21 C22 -159.3(5) . . . . ?
Pd2 P2 C21 C22 -36.1(6) . . . . ?
C29 N21 C22 C23 5.2(11) . . . . ?
Pd2 N21 C22 C23 -161.3(6) . . . . ?
C29 N21 C22 C21 -172.5(7) . . . . ?
Pd2 N21 C22 C21 21.0(8) . . . . ?
P2 C21 C22 N21 12.7(9) . . . . ?
P2 C21 C22 C23 -164.9(7) . . . . ?
N21 C22 C23 C24 4.0(13) . . . . ?
C21 C22 C23 C24 -178.5(8) . . . . ?
C22 C23 C24 C25 -7.5(13) . . . . ?
C23 C24 C25 C29 1.9(13) . . . . ?
C23 C24 C25 C26 -174.7(9) . . . . ?
C24 C25 C26 C27 175.0(9) . . . . ?
C29 C25 C26 C27 -1.7(13) . . . . ?
C25 C26 C27 C28 -2.5(14) . . . . ?
C29 N22 C28 O2 178.8(7) . . . . ?
Cu2 N22 C28 O2 11.1(10) . . . . ?
C29 N22 C28 C27 -1.7(11) . . . . ?
Cu2 N22 C28 C27 -169.4(6) . . . . ?
C26 C27 C28 O2 -176.2(9) . . . . ?
C26 C27 C28 N22 4.3(13) . . . . ?
C22 N21 C29 N22 169.1(7) . . . . ?
Pd2 N21 C29 N22 -25.2(9) . . . . ?
C22 N21 C29 C25 -11.0(11) . . . . ?
Pd2 N21 C29 C25 154.7(6) . . . . ?
C28 N22 C29 N21 177.4(7) . . . . ?
Cu2 N22 C29 N21 -15.9(10) . . . . ?
C28 N22 C29 C25 -2.6(12) . . . . ?
Cu2 N22 C29 C25 164.2(6) . . . . ?
C24 C25 C29 N21 7.5(12) . . . . ?
C26 C25 C29 N21 -175.6(7) . . . . ?
C24 C25 C29 N22 -172.6(8) . . . . ?
C26 C25 C29 N22 4.3(12) . . . . ?
C61 P2 C51 C52 -174.5(5) . . . . ?
C21 P2 C51 C52 -62.6(6) . . . . ?
Pd2 P2 C51 C52 46.2(6) . . . . ?
C61 P2 C51 C53 61.9(6) . . . . ?
C21 P2 C51 C53 173.7(5) . . . . ?
Pd2 P2 C51 C53 -77.4(6) . . . . ?
C51 P2 C61 C62 176.1(6) . . . . ?
C21 P2 C61 C62 64.0(6) . . . . ?
Pd2 P2 C61 C62 -44.3(6) . . . . ?
C51 P2 C61 C63 51.0(6) . . . . ?
C21 P2 C61 C63 -61.2(6) . . . . ?
Pd2 P2 C61 C63 -169.5(4) . . . . ?
C213 N200 C201 C202 -2.1(11) . . . . ?
Pd2 N200 C201 C202 -171.3(5) . . . . ?
N200 C201 C202 C203 0.6(12) . . . . ?
C201 C202 C203 C204 0.5(12) . . . . ?
C202 C203 C204 C213 -0.2(11) . . . . ?
C202 C203 C204 C205 -179.2(8) . . . . ?
C213 C204 C205 C206 -1.7(12) . . . . ?
C203 C204 C205 C206 177.3(8) . . . . ?
C204 C205 C206 C207 1.2(12) . . . . ?
C205 C206 C207 C208 -176.3(8) . . . . ?
C205 C206 C207 C212 1.6(12) . . . . ?
C206 C207 C208 C209 176.3(8) . . . . ?
C212 C207 C208 C209 -1.7(11) . . . . ?
C207 C208 C209 C210 5.0(12) . . . . ?
C208 C209 C210 C211 -3.4(12) . . . . ?
C209 C210 C211 C212 -1.5(11) . . . . ?
C209 C210 C211 Pd2 -178.4(6) . . . . ?
C210 C211 C212 C207 5.0(11) . . . . ?
Pd2 C211 C212 C207 -177.6(6) . . . . ?
C210 C211 C212 C213 -172.7(7) . . . . ?
Pd2 C211 C212 C213 4.6(9) . . . . ?
C208 C207 C212 C211 -3.4(11) . . . . ?
C206 C207 C212 C211 178.5(7) . . . . ?
C208 C207 C212 C213 174.3(7) . . . . ?
C206 C207 C212 C213 -3.7(11) . . . . ?
C201 N200 C213 C204 2.4(11) . . . . ?
Pd2 N200 C213 C204 173.6(6) . . . . ?
C201 N200 C213 C212 -179.2(7) . . . . ?
Pd2 N200 C213 C212 -8.0(8) . . . . ?
C203 C204 C213 N200 -1.3(11) . . . . ?
C205 C204 C213 N200 177.8(7) . . . . ?
C203 C204 C213 C212 -179.6(7) . . . . ?
C205 C204 C213 C212 -0.5(11) . . . . ?
C211 C212 C213 N200 2.7(10) . . . . ?
C207 C212 C213 N200 -175.2(7) . . . . ?
C211 C212 C213 C204 -178.9(7) . . . . ?
C207 C212 C213 C204 3.2(11) . . . . ?

_refine_diff_density_max         3.828
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.193



####################################################################### 
# 
# 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_jk850_sq
_database_code_depnum_ccdc_archive 'CCDC 2082477'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C86 H78 N8 O6 P2 Pd4, 1.1(C7 H8)'
_chemical_formula_sum            'C93.70 H86.80 N8 O6 P2 Pd4'
# SQUEEZED solvent info is not included in the formula and  
# related items such as molecular weight and calculated density.
_exptl_crystal_recrystallization_method 
'vapor diffusion in a toluene/cyclohexane system at r.t.'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      95(2)
_chemical_formula_weight         1908.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'
_chemical_absolute_configuration .

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'

_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.
;

_cell_length_a                   18.3023(3)
_cell_length_b                   24.7637(3)
_cell_length_c                   21.0668(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.1506(17)
_cell_angle_gamma                90
_cell_volume                     9426.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    13325
_cell_measurement_theta_min      3.0410
_cell_measurement_theta_max      68.0020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             3868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    6.800
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79378
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         68.446
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             17050
_reflns_number_gt                11707
_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       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;The unit cell contains highly disordered solvent molecules of
toluene and cyclohexane, which were treated as a diffuse
contribution to the overall scattering without specific atom
positions by PLATON/SQUEEZE-130220 (Spek, 2015).

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.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²] 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         17050
_refine_ls_number_parameters     1220
_refine_ls_number_restraints     1159
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.002
_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 0.39559(2) 0.54090(2) 0.71409(2) 0.04218(14) Uani 1 1 d . . . . .
Pd2 Pd 0.31600(3) 0.45577(2) 0.64359(2) 0.04507(14) Uani 1 1 d . . . . .
Pd3 Pd 0.57111(3) 0.76624(2) 0.89662(2) 0.05049(15) Uani 1 1 d D . . . .
Pd4 Pd 0.16133(4) 0.29298(2) 0.32789(3) 0.0734(2) Uani 1 1 d D . . . .
N40 N 0.1627(8) 0.2756(5) 0.2294(3) 0.079(3) Uani 0.80(2) 1 d D U P A 1
C401 C 0.1382(8) 0.3063(5) 0.1803(4) 0.080(3) Uani 0.80(2) 1 d D U P A 1
H401 H 0.117540 0.340482 0.187542 0.096 Uiso 0.80(2) 1 calc R U P A 1
C402 C 0.1415(8) 0.2896(6) 0.1159(5) 0.089(3) Uani 0.80(2) 1 d D U P A 1
H402 H 0.123824 0.312169 0.080221 0.107 Uiso 0.80(2) 1 calc R U P A 1
C403 C 0.1713(9) 0.2398(6) 0.1077(6) 0.095(3) Uani 0.80(2) 1 d D U P A 1
H403 H 0.171398 0.226758 0.065272 0.114 Uiso 0.80(2) 1 calc R U P A 1
C404 C 0.2014(8) 0.2076(5) 0.1596(5) 0.090(3) Uani 0.80(2) 1 d D U P A 1
C405 C 0.2321(9) 0.1560(6) 0.1534(7) 0.096(3) Uani 0.80(2) 1 d D U P A 1
H405 H 0.233688 0.141496 0.111888 0.115 Uiso 0.80(2) 1 calc R U P A 1
C406 C 0.2592(7) 0.1272(5) 0.2060(7) 0.093(3) Uani 0.80(2) 1 d D U P A 1
H406 H 0.282887 0.093711 0.201084 0.111 Uiso 0.80(2) 1 calc R U P A 1
C407 C 0.2531(8) 0.1461(5) 0.2705(6) 0.087(3) Uani 0.80(2) 1 d D U P A 1
C408 C 0.2772(8) 0.1169(5) 0.3239(7) 0.093(3) Uani 0.80(2) 1 d D U P A 1
H408 H 0.299470 0.082569 0.320461 0.111 Uiso 0.80(2) 1 calc R U P A 1
C409 C 0.2690(8) 0.1374(4) 0.3841(7) 0.088(3) Uani 0.80(2) 1 d D U P A 1
H409 H 0.287419 0.117030 0.421463 0.106 Uiso 0.80(2) 1 calc R U P A 1
C410 C 0.2342(9) 0.1874(4) 0.3912(6) 0.083(3) Uani 0.80(2) 1 d D U P A 1
H410 H 0.227498 0.199218 0.432752 0.100 Uiso 0.80(2) 1 calc R U P A 1
C411 C 0.2101(13) 0.2188(5) 0.3390(5) 0.079(3) Uani 0.80(2) 1 d D U P A 1
C412 C 0.2194(8) 0.1970(4) 0.2777(5) 0.079(2) Uani 0.80(2) 1 d D U P A 1
C413 C 0.1947(8) 0.2263(5) 0.2218(5) 0.083(2) Uani 0.80(2) 1 d D U P A 1
N50 N 0.145(4) 0.2829(16) 0.2266(4) 0.084(5) Uani 0.20(2) 1 d D U P A 2
C501 C 0.114(3) 0.3166(15) 0.1827(7) 0.084(5) Uani 0.20(2) 1 d D U P A 2
H501 H 0.092672 0.349072 0.195722 0.100 Uiso 0.20(2) 1 calc R U P A 2
C502 C 0.111(3) 0.3061(15) 0.1158(8) 0.087(5) Uani 0.20(2) 1 d D U P A 2
H502 H 0.087179 0.330524 0.084188 0.104 Uiso 0.20(2) 1 calc R U P A 2
C503 C 0.143(3) 0.2592(17) 0.0988(9) 0.091(5) Uani 0.20(2) 1 d D U P A 2
H503 H 0.140704 0.250981 0.054480 0.109 Uiso 0.20(2) 1 calc R U P A 2
C504 C 0.178(2) 0.2234(13) 0.1448(10) 0.090(4) Uani 0.20(2) 1 d D U P A 2
C505 C 0.213(3) 0.1752(16) 0.1305(15) 0.096(5) Uani 0.20(2) 1 d D U P A 2
H505 H 0.213289 0.165323 0.086926 0.115 Uiso 0.20(2) 1 calc R U P A 2
C506 C 0.247(3) 0.1432(15) 0.1777(18) 0.093(5) Uani 0.20(2) 1 d D U P A 2
H506 H 0.270857 0.111380 0.166774 0.112 Uiso 0.20(2) 1 calc R U P A 2
C507 C 0.247(2) 0.1557(11) 0.2454(16) 0.089(4) Uani 0.20(2) 1 d D U P A 2
C508 C 0.279(3) 0.1237(13) 0.294(2) 0.091(5) Uani 0.20(2) 1 d D U P A 2
H508 H 0.301791 0.090705 0.284264 0.109 Uiso 0.20(2) 1 calc R U P A 2
C509 C 0.280(3) 0.1390(14) 0.3576(18) 0.088(5) Uani 0.20(2) 1 d D U P A 2
H509 H 0.302986 0.116319 0.391151 0.106 Uiso 0.20(2) 1 calc R U P A 2
C510 C 0.246(4) 0.1874(17) 0.3732(13) 0.082(5) Uani 0.20(2) 1 d D U P A 2
H510 H 0.244946 0.196214 0.416917 0.099 Uiso 0.20(2) 1 calc R U P A 2
C511 C 0.215(5) 0.222(2) 0.3259(10) 0.081(5) Uani 0.20(2) 1 d D U P A 2
C512 C 0.212(3) 0.2042(13) 0.2607(11) 0.082(4) Uani 0.20(2) 1 d D U P A 2
C513 C 0.178(3) 0.2366(13) 0.2101(8) 0.085(4) Uani 0.20(2) 1 d D U P A 2
P1 P 0.51602(10) 0.70758(6) 0.82149(9) 0.0512(4) Uani 1 1 d . . . . .
P2 P 0.16219(12) 0.31201(8) 0.43406(11) 0.0699(6) Uani 1 1 d . . . . .
O1 O 0.2302(2) 0.51145(16) 0.6575(2) 0.0499(10) Uani 1 1 d . . . . .
O2 O 0.4269(2) 0.54897(16) 0.6209(2) 0.0480(10) Uani 1 1 d . . . . .
O31 O 0.6588(3) 0.71056(18) 0.9204(2) 0.0538(11) Uani 1 1 d . . . . .
O32 O 0.6307(3) 0.7017(2) 1.0178(3) 0.0713(14) Uani 1 1 d . . . . .
O41 O 0.1134(4) 0.3690(2) 0.3041(3) 0.0859(18) Uani 1 1 d . . . . .
O42 O 0.0024(4) 0.3377(3) 0.2756(4) 0.110(2) Uani 1 1 d . . . . .
N11 N 0.3736(3) 0.6611(2) 0.7171(3) 0.0552(14) Uani 1 1 d . . . . .
N12 N 0.3010(3) 0.58557(19) 0.6898(3) 0.0473(12) Uani 1 1 d . . . . .
N21 N 0.2513(3) 0.4405(2) 0.5036(3) 0.0570(14) Uani 1 1 d . . . . .
N22 N 0.3406(3) 0.4933(2) 0.5629(2) 0.0476(12) Uani 1 1 d . . . . .
C11 C 0.4581(4) 0.7346(3) 0.7473(4) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.455376 0.774312 0.751805 0.078 Uiso 1 1 calc R U . . .
H11B H 0.484393 0.727282 0.710607 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3795(4) 0.7134(3) 0.7298(4) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.3184(5) 0.7482(3) 0.7241(5) 0.092(3) Uani 1 1 d . . . . .
H13 H 0.325226 0.785918 0.730817 0.111 Uiso 1 1 calc R U . . .
C14 C 0.2496(5) 0.7272(3) 0.7091(6) 0.095(3) Uani 1 1 d . . . . .
H14 H 0.207411 0.749940 0.706695 0.114 Uiso 1 1 calc R U . . .
C15 C 0.2408(4) 0.6719(3) 0.6970(4) 0.072(2) Uani 1 1 d . . . . .
C16 C 0.1699(4) 0.6458(3) 0.6810(5) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.125246 0.665654 0.679019 0.090 Uiso 1 1 calc R U . . .
C17 C 0.1689(4) 0.5928(3) 0.6691(4) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.122427 0.575340 0.658273 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2354(4) 0.5610(2) 0.6719(3) 0.0501(15) Uani 1 1 d . . . . .
C19 C 0.3050(4) 0.6408(3) 0.7017(3) 0.0569(17) Uani 1 1 d . . . . .
C21 C 0.1513(4) 0.3855(3) 0.4510(4) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.109000 0.399417 0.420119 0.083 Uiso 1 1 calc R U . . .
H21B H 0.137942 0.388932 0.494534 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2175(4) 0.4218(3) 0.4476(4) 0.0620(19) Uani 1 1 d . . . . .
C23 C 0.2369(5) 0.4372(3) 0.3880(4) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.210530 0.423415 0.348854 0.094 Uiso 1 1 calc R U . . .
C24 C 0.2946(5) 0.4724(4) 0.3875(4) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.310309 0.482076 0.348129 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3305(5) 0.4941(3) 0.4463(3) 0.0637(19) Uani 1 1 d . . . . .
C26 C 0.3883(4) 0.5329(3) 0.4518(4) 0.0649(19) Uani 1 1 d . . . . .
H26 H 0.404931 0.546277 0.414361 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4195(4) 0.5505(3) 0.5100(3) 0.0571(17) Uani 1 1 d . . . . .
H27 H 0.458175 0.576475 0.513404 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3955(4) 0.5310(2) 0.5668(3) 0.0485(15) Uani 1 1 d . . . . .
C29 C 0.3078(4) 0.4755(3) 0.5033(3) 0.0563(17) Uani 1 1 d . . . . .
C31 C 0.6656(4) 0.6901(3) 0.9747(4) 0.0595(18) Uani 1 1 d . . . . .
C32 C 0.7239(6) 0.6450(5) 0.9845(6) 0.108(4) Uani 1 1 d . . . . .
H32A H 0.740122 0.636800 0.943413 0.161 Uiso 1 1 calc R U . . .
H32B H 0.702381 0.612566 1.000740 0.161 Uiso 1 1 calc R U . . .
H32C H 0.766474 0.656869 1.015634 0.161 Uiso 1 1 calc R U . . .
C41 C 0.0512(6) 0.3719(4) 0.2901(5) 0.081(3) Uani 1 1 d . . . . .
C42 C 0.0227(7) 0.4322(6) 0.2748(7) 0.127(4) Uani 1 1 d . . . . .
H42A H 0.016682 0.450406 0.314967 0.190 Uiso 1 1 calc R U . . .
H42B H -0.024907 0.431312 0.246019 0.190 Uiso 1 1 calc R U . . .
H42C H 0.058948 0.451892 0.254073 0.190 Uiso 1 1 calc R U . . .
C51 C 0.5897(4) 0.6714(3) 0.7885(4) 0.0597(18) Uani 1 1 d . . . . .
H51 H 0.622493 0.654340 0.825648 0.072 Uiso 1 1 calc R U . . .
C52 C 0.6380(5) 0.7118(4) 0.7570(4) 0.073(2) Uani 1 1 d . . . . .
H52A H 0.678144 0.692254 0.741387 0.109 Uiso 1 1 calc R U . . .
H52B H 0.658956 0.738719 0.788901 0.109 Uiso 1 1 calc R U . . .
H52C H 0.607316 0.729972 0.720913 0.109 Uiso 1 1 calc R U . . .
C53 C 0.5601(4) 0.6255(3) 0.7419(5) 0.075(2) Uani 1 1 d . . . . .
H53A H 0.521401 0.639761 0.708562 0.113 Uiso 1 1 calc R U . . .
H53B H 0.539338 0.596858 0.765727 0.113 Uiso 1 1 calc R U . . .
H53C H 0.600594 0.610897 0.721865 0.113 Uiso 1 1 calc R U . . .
C61 C 0.4607(4) 0.6551(3) 0.8545(3) 0.0572(17) Uani 1 1 d . . . . .
H61 H 0.440045 0.630362 0.818500 0.069 Uiso 1 1 calc R U . . .
C62 C 0.3961(5) 0.6801(3) 0.8815(4) 0.076(2) Uani 1 1 d . . . . .
H62A H 0.414560 0.708448 0.912403 0.114 Uiso 1 1 calc R U . . .
H62B H 0.371118 0.652201 0.903106 0.114 Uiso 1 1 calc R U . . .
H62C H 0.361005 0.695832 0.846347 0.114 Uiso 1 1 calc R U . . .
C63 C 0.5092(5) 0.6220(3) 0.9049(4) 0.072(2) Uani 1 1 d . . . . .
H63A H 0.549719 0.605923 0.886032 0.108 Uiso 1 1 calc R U . . .
H63B H 0.479598 0.593284 0.920305 0.108 Uiso 1 1 calc R U . . .
H63C H 0.529568 0.645352 0.940900 0.108 Uiso 1 1 calc R U . . .
C71 C 0.2422(7) 0.2913(4) 0.4933(5) 0.106(4) Uani 1 1 d . . . . .
H71 H 0.239584 0.251086 0.496764 0.127 Uiso 1 1 calc R U . . .
C72 C 0.2412(6) 0.3136(3) 0.5609(5) 0.098(3) Uani 1 1 d . . . . .
H72A H 0.239227 0.353176 0.559152 0.147 Uiso 1 1 calc R U . . .
H72B H 0.286206 0.302244 0.589363 0.147 Uiso 1 1 calc R U . . .
H72C H 0.197701 0.299848 0.577340 0.147 Uiso 1 1 calc R U . . .
C73 C 0.3154(6) 0.3042(4) 0.4701(6) 0.117(4) Uani 1 1 d . . . . .
H73A H 0.315440 0.288183 0.427631 0.176 Uiso 1 1 calc R U . . .
H73B H 0.356592 0.289338 0.500569 0.176 Uiso 1 1 calc R U . . .
H73C H 0.321182 0.343479 0.467430 0.176 Uiso 1 1 calc R U . . .
C81 C 0.0806(5) 0.2833(3) 0.4642(4) 0.071(2) Uani 1 1 d . . . . .
H81 H 0.087071 0.289339 0.511654 0.085 Uiso 1 1 calc R U . . .
C82 C 0.0744(5) 0.2225(3) 0.4517(4) 0.078(2) Uani 1 1 d . . . . .
H82A H 0.064395 0.215848 0.405232 0.117 Uiso 1 1 calc R U . . .
H82B H 0.033929 0.207729 0.471710 0.117 Uiso 1 1 calc R U . . .
H82C H 0.120962 0.204892 0.470062 0.117 Uiso 1 1 calc R U . . .
C83 C 0.0072(5) 0.3118(3) 0.4328(4) 0.072(2) Uani 1 1 d . . . . .
H83A H 0.008952 0.349958 0.445057 0.108 Uiso 1 1 calc R U . . .
H83B H -0.034965 0.294340 0.447790 0.108 Uiso 1 1 calc R U . . .
H83C H 0.001846 0.308738 0.385888 0.108 Uiso 1 1 calc R U . . .
N10 N 0.4839(3) 0.49153(19) 0.7451(3) 0.0471(12) Uani 1 1 d . . . . .
C101 C 0.5331(4) 0.4719(3) 0.7115(4) 0.0580(18) Uani 1 1 d . . . . .
H101 H 0.533363 0.484720 0.669066 0.070 Uiso 1 1 calc R U . . .
C102 C 0.5846(4) 0.4330(3) 0.7370(4) 0.069(2) Uani 1 1 d . . . . .
H102 H 0.619294 0.419543 0.711804 0.082 Uiso 1 1 calc R U . . .
C103 C 0.5851(4) 0.4142(3) 0.7973(4) 0.072(2) Uani 1 1 d . . . . .
H103 H 0.619879 0.387392 0.814511 0.087 Uiso 1 1 calc R U . . .
C104 C 0.5345(4) 0.4344(3) 0.8342(4) 0.066(2) Uani 1 1 d . . . . .
C105 C 0.5278(5) 0.4191(3) 0.8999(4) 0.079(3) Uani 1 1 d . . . . .
H105 H 0.560803 0.392902 0.921165 0.095 Uiso 1 1 calc R U . . .
C106 C 0.4766(6) 0.4408(3) 0.9314(4) 0.077(3) Uani 1 1 d . . . . .
H106 H 0.475914 0.430512 0.974700 0.092 Uiso 1 1 calc R U . . .
C107 C 0.4231(5) 0.4789(3) 0.9017(4) 0.065(2) Uani 1 1 d . . . . .
C108 C 0.3695(6) 0.5009(3) 0.9312(4) 0.080(3) Uani 1 1 d . . . . .
H108 H 0.366968 0.491847 0.974660 0.095 Uiso 1 1 calc R U . . .
C109 C 0.3184(6) 0.5365(3) 0.8988(4) 0.076(2) Uani 1 1 d . . . . .
H109 H 0.280560 0.550867 0.919852 0.092 Uiso 1 1 calc R U . . .
C110 C 0.3218(5) 0.5516(3) 0.8346(4) 0.0644(19) Uani 1 1 d . . . . .
H110 H 0.286184 0.576013 0.812940 0.077 Uiso 1 1 calc R U . . .
C111 C 0.3762(4) 0.5313(2) 0.8034(3) 0.0495(15) Uani 1 1 d . . . . .
C112 C 0.4271(4) 0.4946(3) 0.8379(3) 0.0565(17) Uani 1 1 d . . . . .
C113 C 0.4831(4) 0.4735(2) 0.8064(3) 0.0534(17) Uani 1 1 d . . . . .
N20 N 0.3068(3) 0.4163(2) 0.7271(3) 0.0475(12) Uani 1 1 d . . . . .
C201 C 0.2643(4) 0.4280(3) 0.7703(3) 0.0563(17) Uani 1 1 d . . . . .
H201 H 0.228230 0.455586 0.760609 0.068 Uiso 1 1 calc R U . . .
C202 C 0.2697(5) 0.4021(3) 0.8291(4) 0.0648(19) Uani 1 1 d . . . . .
H202 H 0.237593 0.411509 0.858570 0.078 Uiso 1 1 calc R U . . .
C203 C 0.3228(5) 0.3620(3) 0.8442(4) 0.066(2) Uani 1 1 d . . . . .
H203 H 0.327680 0.343985 0.884432 0.079 Uiso 1 1 calc R U . . .
C204 C 0.3687(4) 0.3486(3) 0.7998(3) 0.0547(17) Uani 1 1 d . . . . .
C205 C 0.4244(5) 0.3075(3) 0.8083(4) 0.068(2) Uani 1 1 d . . . . .
H205 H 0.432155 0.287357 0.847202 0.081 Uiso 1 1 calc R U . . .
C206 C 0.4657(5) 0.2965(3) 0.7629(4) 0.070(2) Uani 1 1 d . . . . .
H206 H 0.501837 0.268736 0.770511 0.084 Uiso 1 1 calc R U . . .
C207 C 0.4575(4) 0.3254(3) 0.7030(4) 0.0604(18) Uani 1 1 d . . . . .
C208 C 0.4989(5) 0.3179(3) 0.6543(4) 0.069(2) Uani 1 1 d . . . . .
H208 H 0.535601 0.290417 0.659162 0.083 Uiso 1 1 calc R U . . .
C209 C 0.4890(4) 0.3484(3) 0.5993(4) 0.0624(18) Uani 1 1 d . . . . .
H209 H 0.518035 0.341505 0.566543 0.075 Uiso 1 1 calc R U . . .
C210 C 0.4359(4) 0.3901(3) 0.5913(3) 0.0566(17) Uani 1 1 d . . . . .
H210 H 0.430241 0.411788 0.553646 0.068 Uiso 1 1 calc R U . . .
C211 C 0.3919(4) 0.3997(2) 0.6375(3) 0.0505(16) Uani 1 1 d . . . . .
C212 C 0.4024(4) 0.3669(2) 0.6935(3) 0.0511(16) Uani 1 1 d . . . . .
C213 C 0.3589(4) 0.3770(2) 0.7413(3) 0.0527(17) Uani 1 1 d . . . . .
N30 N 0.6295(3) 0.8266(2) 0.9553(3) 0.0564(14) Uani 1 1 d D . . . .
C301 C 0.6939(4) 0.8231(3) 0.9924(3) 0.0620(19) Uani 1 1 d D . . . .
H301 H 0.717727 0.788992 0.998318 0.074 Uiso 1 1 calc R U . . .
C302 C 0.7290(5) 0.8691(3) 1.0240(4) 0.078(2) Uani 1 1 d D . . . .
H302 H 0.775194 0.866023 1.051606 0.094 Uiso 1 1 calc R U . . .
C303 C 0.6941(6) 0.9182(3) 1.0137(4) 0.091(3) Uani 1 1 d D . . . .
H303 H 0.717394 0.949639 1.033369 0.109 Uiso 1 1 calc R U . . .
C304 C 0.6253(5) 0.9229(3) 0.9748(4) 0.077(2) Uani 1 1 d D . . . .
C305 C 0.5839(7) 0.9712(3) 0.9642(5) 0.102(3) Uani 1 1 d D . . . .
H305 H 0.604782 1.004085 0.981813 0.122 Uiso 1 1 calc R U . . .
C306 C 0.5156(7) 0.9714(3) 0.9296(6) 0.109(4) Uani 1 1 d D . . . .
H306 H 0.489163 1.004530 0.923791 0.130 Uiso 1 1 calc R U . . .
C307 C 0.4806(5) 0.9225(3) 0.9008(5) 0.085(3) Uani 1 1 d D . . . .
C308 C 0.4098(6) 0.9213(4) 0.8701(6) 0.107(4) Uani 1 1 d D . . . .
H308 H 0.381556 0.953584 0.864063 0.129 Uiso 1 1 calc R U . . .
C309 C 0.3787(5) 0.8722(4) 0.8475(5) 0.104(3) Uani 1 1 d D . . . .
H309 H 0.327888 0.870715 0.828859 0.124 Uiso 1 1 calc R U . . .
C310 C 0.4217(4) 0.8246(3) 0.8519(5) 0.085(3) Uani 1 1 d D . . . .
H310 H 0.399966 0.791968 0.834172 0.102 Uiso 1 1 calc R U . . .
C311 C 0.4935(4) 0.8245(2) 0.8808(4) 0.0633(19) Uani 1 1 d D . . . .
C312 C 0.5231(4) 0.8745(3) 0.9079(4) 0.070(2) Uani 1 1 d D . . . .
C313 C 0.5935(4) 0.8751(2) 0.9458(3) 0.0637(19) Uani 1 1 d D . . . .
C11S C 0.9101(12) 0.5229(10) 0.9584(12) 0.200(9) Uani 0.6 1 d D U P . .
H11C H 0.901777 0.509014 1.000171 0.300 Uiso 0.6 1 calc R U P . .
H11D H 0.933251 0.558624 0.964009 0.300 Uiso 0.6 1 calc R U P . .
H11E H 0.942832 0.498178 0.939749 0.300 Uiso 0.6 1 calc R U P . .
C12S C 0.8417(9) 0.5270(5) 0.9167(8) 0.138(5) Uani 0.6 1 d D U P . .
C13S C 0.7773(7) 0.5094(5) 0.9365(7) 0.099(4) Uani 0.6 1 d D U P . .
H13S H 0.778619 0.495410 0.978679 0.119 Uiso 0.6 1 calc R U P . .
C14S C 0.7110(7) 0.5121(5) 0.8946(6) 0.090(3) Uani 0.6 1 d D U P . .
H14S H 0.667220 0.497441 0.906644 0.108 Uiso 0.6 1 calc R U P . .
C15S C 0.7089(9) 0.5364(5) 0.8352(7) 0.095(4) Uani 0.6 1 d D U P . .
H15S H 0.662574 0.541608 0.808310 0.114 Uiso 0.6 1 calc R U P . .
C16S C 0.7734(9) 0.5531(6) 0.8143(7) 0.115(4) Uani 0.6 1 d D U P . .
H16S H 0.772138 0.567217 0.772207 0.138 Uiso 0.6 1 calc R U P . .
C17S C 0.8397(9) 0.5488(7) 0.8561(8) 0.127(5) Uani 0.6 1 d D U P . .
H17S H 0.884206 0.560949 0.843015 0.152 Uiso 0.6 1 calc R U P . .
C21S C 0.5484(12) 0.6547(9) 0.5792(9) 0.128(6) Uani 0.5 1 d D U P . .
H21C H 0.530622 0.625318 0.603859 0.192 Uiso 0.5 1 calc R U P . .
H21D H 0.598597 0.664944 0.599045 0.192 Uiso 0.5 1 calc R U P . .
H21E H 0.549020 0.642674 0.534948 0.192 Uiso 0.5 1 calc R U P . .
C22S C 0.5006(8) 0.7000(7) 0.5787(5) 0.105(4) Uani 0.5 1 d D U P . .
C23S C 0.4264(8) 0.6914(6) 0.5808(6) 0.090(4) Uani 0.5 1 d D U P . .
H23S H 0.408138 0.655490 0.581527 0.108 Uiso 0.5 1 calc R U P . .
C24S C 0.3785(8) 0.7345(6) 0.5819(7) 0.097(4) Uani 0.5 1 d D U P . .
H24S H 0.327861 0.728429 0.584644 0.117 Uiso 0.5 1 calc R U P . .
C25S C 0.4054(10) 0.7868(6) 0.5790(9) 0.110(5) Uani 0.5 1 d D U P . .
H25S H 0.372408 0.816477 0.577745 0.133 Uiso 0.5 1 calc R U P . .
C26S C 0.4803(11) 0.7961(6) 0.5778(11) 0.131(6) Uani 0.5 1 d D U P . .
H26S H 0.499339 0.831840 0.579428 0.157 Uiso 0.5 1 calc R U P . .
C27S C 0.5262(10) 0.7522(6) 0.5743(9) 0.119(5) Uani 0.5 1 d D U P . .
H27S H 0.576150 0.757981 0.568828 0.143 Uiso 0.5 1 calc R U P . .


_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 C111 1.983(7) . ?
Pd1 N10 2.050(5) . ?
Pd1 N12 2.050(5) . ?
Pd1 O2 2.140(4) . ?
Pd1 Pd2 2.8433(6) . ?
Pd2 C211 1.983(7) . ?
Pd2 N20 2.042(5) . ?
Pd2 N22 2.050(5) . ?
Pd2 O1 2.144(4) . ?
Pd3 C311 2.015(6) . ?
Pd3 O31 2.115(4) . ?
Pd3 N30 2.117(5) . ?
Pd3 P1 2.2638(17) . ?
Pd4 C511 2.025(9) . ?
Pd4 C411 2.039(8) . ?
Pd4 O41 2.105(6) . ?
Pd4 N50 2.121(9) . ?
Pd4 N40 2.124(7) . ?
Pd4 P2 2.284(2) . ?
N40 C401 1.303(10) . ?
N40 C413 1.374(10) . ?
C401 C402 1.429(11) . ?
C401 H401 0.9500 . ?
C402 C403 1.372(13) . ?
C402 H402 0.9500 . ?
C403 C404 1.395(12) . ?
C403 H403 0.9500 . ?
C404 C405 1.409(12) . ?
C404 C413 1.414(10) . ?
C405 C406 1.344(13) . ?
C405 H405 0.9500 . ?
C406 C407 1.457(12) . ?
C406 H406 0.9500 . ?
C407 C408 1.351(12) . ?
C407 C412 1.423(10) . ?
C408 C409 1.397(13) . ?
C408 H408 0.9500 . ?
C409 C410 1.411(10) . ?
C409 H409 0.9500 . ?
C410 C411 1.362(10) . ?
C410 H410 0.9500 . ?
C411 C412 1.434(10) . ?
C412 C413 1.395(11) . ?
N50 C501 1.307(11) . ?
N50 C513 1.373(11) . ?
C501 C502 1.426(12) . ?
C501 H501 0.9500 . ?
C502 C503 1.374(14) . ?
C502 H502 0.9500 . ?
C503 C504 1.394(13) . ?
C503 H503 0.9500 . ?
C504 C505 1.412(13) . ?
C504 C513 1.414(11) . ?
C505 C506 1.342(14) . ?
C505 H505 0.9500 . ?
C506 C507 1.457(13) . ?
C506 H506 0.9500 . ?
C507 C508 1.350(14) . ?
C507 C512 1.419(11) . ?
C508 C509 1.396(14) . ?
C508 H508 0.9500 . ?
C509 C510 1.411(12) . ?
C509 H509 0.9500 . ?
C510 C511 1.361(12) . ?
C510 H510 0.9500 . ?
C511 C512 1.432(11) . ?
C512 C513 1.399(12) . ?
P1 C51 1.845(8) . ?
P1 C61 1.849(7) . ?
P1 C11 1.868(7) . ?
P2 C71 1.839(9) . ?
P2 C81 1.853(9) . ?
P2 C21 1.871(8) . ?
O1 C18 1.265(7) . ?
O2 C28 1.272(7) . ?
O31 C31 1.240(9) . ?
O32 C31 1.225(9) . ?
O41 C41 1.132(11) . ?
O42 C41 1.235(11) . ?
N11 C12 1.324(8) . ?
N11 C19 1.343(9) . ?
N12 C18 1.345(8) . ?
N12 C19 1.391(8) . ?
N21 C22 1.326(9) . ?
N21 C29 1.349(9) . ?
N22 C28 1.365(8) . ?
N22 C29 1.375(8) . ?
C11 C12 1.520(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.401(11) . ?
C13 C14 1.353(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(11) . ?
C14 H14 0.9500 . ?
C15 C19 1.394(10) . ?
C15 C16 1.441(11) . ?
C16 C17 1.334(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.442(10) . ?
C17 H17 0.9500 . ?
C21 C22 1.519(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.411(12) . ?
C23 C24 1.371(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(10) . ?
C24 H24 0.9500 . ?
C25 C29 1.410(11) . ?
C25 C26 1.419(11) . ?
C26 C27 1.341(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(10) . ?
C27 H27 0.9500 . ?
C31 C32 1.536(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.597(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C53 1.541(10) . ?
C51 C52 1.553(11) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C63 1.512(10) . ?
C61 C62 1.524(11) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 C72 1.529(15) . ?
C71 C73 1.532(17) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C81 C82 1.531(10) . ?
C81 C83 1.566(12) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N10 C101 1.322(9) . ?
N10 C113 1.368(9) . ?
C101 C102 1.395(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.353(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(12) . ?
C103 H103 0.9500 . ?
C104 C113 1.411(9) . ?
C104 C105 1.458(13) . ?
C105 C106 1.343(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.429(12) . ?
C106 H106 0.9500 . ?
C107 C108 1.357(13) . ?
C107 C112 1.413(10) . ?
C108 C109 1.383(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.414(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.374(10) . ?
C110 H110 0.9500 . ?
C111 C112 1.416(9) . ?
C112 C113 1.407(11) . ?
N20 C201 1.321(9) . ?
N20 C213 1.362(8) . ?
C201 C202 1.383(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.389(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.394(11) . ?
C203 H203 0.9500 . ?
C204 C213 1.405(9) . ?
C204 C205 1.432(11) . ?
C205 C206 1.339(12) . ?
C205 H205 0.9500 . ?
C206 C207 1.437(11) . ?
C206 H206 0.9500 . ?
C207 C208 1.381(12) . ?
C207 C212 1.430(10) . ?
C208 C209 1.373(11) . ?
C208 H208 0.9500 . ?
C209 C210 1.410(10) . ?
C209 H209 0.9500 . ?
C210 C211 1.378(10) . ?
C210 H210 0.9500 . ?
C211 C212 1.421(9) . ?
C212 C213 1.403(10) . ?
N30 C301 1.310(8) . ?
N30 C313 1.369(8) . ?
C301 C302 1.421(9) . ?
C301 H301 0.9500 . ?
C302 C303 1.375(11) . ?
C302 H302 0.9500 . ?
C303 C304 1.394(11) . ?
C303 H303 0.9500 . ?
C304 C313 1.412(9) . ?
C304 C305 1.415(11) . ?
C305 C306 1.343(12) . ?
C305 H305 0.9500 . ?
C306 C307 1.457(12) . ?
C306 H306 0.9500 . ?
C307 C308 1.354(12) . ?
C307 C312 1.415(9) . ?
C308 C309 1.394(12) . ?
C308 H308 0.9500 . ?
C309 C310 1.412(9) . ?
C309 H309 0.9500 . ?
C310 C311 1.358(9) . ?
C310 H310 0.9500 . ?
C311 C312 1.432(9) . ?
C312 C313 1.405(10) . ?
C11S C12S 1.42(2) . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C12S C17S 1.380(7) . ?
C12S C13S 1.381(7) . ?
C13S C14S 1.384(7) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.384(7) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.388(7) . ?
C15S H15S 0.9500 . ?
C16S C17S 1.386(7) . ?
C16S H16S 0.9500 . ?
C17S H17S 0.9500 . ?
C21S C22S 1.42(2) . ?
C21S H21C 0.9800 . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C22S C23S 1.382(7) . ?
C22S C27S 1.383(7) . ?
C23S C24S 1.384(7) . ?
C23S H23S 0.9500 . ?
C24S C25S 1.390(7) . ?
C24S H24S 0.9500 . ?
C25S C26S 1.393(7) . ?
C25S H25S 0.9500 . ?
C26S C27S 1.384(7) . ?
C26S H26S 0.9500 . ?
C27S H27S 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
C111 Pd1 N10 82.9(3) . . ?
C111 Pd1 N12 91.7(3) . . ?
N10 Pd1 N12 173.6(2) . . ?
C111 Pd1 O2 174.7(2) . . ?
N10 Pd1 O2 92.0(2) . . ?
N12 Pd1 O2 93.44(19) . . ?
C111 Pd1 Pd2 104.59(18) . . ?
N10 Pd1 Pd2 92.13(13) . . ?
N12 Pd1 Pd2 85.85(14) . . ?
O2 Pd1 Pd2 77.28(11) . . ?
C211 Pd2 N20 82.8(3) . . ?
C211 Pd2 N22 90.8(3) . . ?
N20 Pd2 N22 172.1(2) . . ?
C211 Pd2 O1 174.3(2) . . ?
N20 Pd2 O1 91.60(19) . . ?
N22 Pd2 O1 94.83(19) . . ?
C211 Pd2 Pd1 104.28(17) . . ?
N20 Pd2 Pd1 90.60(14) . . ?
N22 Pd2 Pd1 86.30(14) . . ?
O1 Pd2 Pd1 77.15(11) . . ?
C311 Pd3 O31 174.0(2) . . ?
C311 Pd3 N30 82.4(2) . . ?
O31 Pd3 N30 91.7(2) . . ?
C311 Pd3 P1 96.9(2) . . ?
O31 Pd3 P1 89.08(13) . . ?
N30 Pd3 P1 171.26(17) . . ?
C511 Pd4 O41 164.0(14) . . ?
C411 Pd4 O41 172.6(4) . . ?
C511 Pd4 N50 82.5(5) . . ?
O41 Pd4 N50 83.0(6) . . ?
C411 Pd4 N40 81.7(3) . . ?
O41 Pd4 N40 91.0(3) . . ?
C511 Pd4 P2 105.8(6) . . ?
C411 Pd4 P2 98.0(3) . . ?
O41 Pd4 P2 89.20(18) . . ?
N50 Pd4 P2 170.7(11) . . ?
N40 Pd4 P2 178.9(4) . . ?
C401 N40 C413 121.7(8) . . ?
C401 N40 Pd4 126.9(7) . . ?
C413 N40 Pd4 111.4(6) . . ?
N40 C401 C402 121.6(9) . . ?
N40 C401 H401 119.2 . . ?
C402 C401 H401 119.2 . . ?
C403 C402 C401 117.2(10) . . ?
C403 C402 H402 121.4 . . ?
C401 C402 H402 121.4 . . ?
C402 C403 C404 122.1(9) . . ?
C402 C403 H403 118.9 . . ?
C404 C403 H403 118.9 . . ?
C403 C404 C405 124.0(9) . . ?
C403 C404 C413 117.2(9) . . ?
C405 C404 C413 118.6(9) . . ?
C406 C405 C404 120.2(10) . . ?
C406 C405 H405 119.9 . . ?
C404 C405 H405 119.9 . . ?
C405 C406 C407 121.7(10) . . ?
C405 C406 H406 119.1 . . ?
C407 C406 H406 119.1 . . ?
C408 C407 C412 118.4(9) . . ?
C408 C407 C406 122.7(9) . . ?
C412 C407 C406 118.8(9) . . ?
C407 C408 C409 119.6(9) . . ?
C407 C408 H408 120.2 . . ?
C409 C408 H408 120.2 . . ?
C408 C409 C410 122.0(10) . . ?
C408 C409 H409 119.0 . . ?
C410 C409 H409 119.0 . . ?
C411 C410 C409 120.7(9) . . ?
C411 C410 H410 119.7 . . ?
C409 C410 H410 119.7 . . ?
C410 C411 C412 116.3(7) . . ?
C410 C411 Pd4 133.4(7) . . ?
C412 C411 Pd4 110.4(6) . . ?
C413 C412 C407 117.3(8) . . ?
C413 C412 C411 119.7(7) . . ?
C407 C412 C411 123.0(8) . . ?
N40 C413 C412 116.8(7) . . ?
N40 C413 C404 120.0(8) . . ?
C412 C413 C404 123.2(8) . . ?
C501 N50 C513 121.0(11) . . ?
C501 N50 Pd4 127.9(10) . . ?
C513 N50 Pd4 110.8(8) . . ?
N50 C501 C502 121.9(12) . . ?
N50 C501 H501 119.1 . . ?
C502 C501 H501 119.1 . . ?
C503 C502 C501 117.5(13) . . ?
C503 C502 H502 121.3 . . ?
C501 C502 H502 121.3 . . ?
C502 C503 C504 121.7(12) . . ?
C502 C503 H503 119.1 . . ?
C504 C503 H503 119.1 . . ?
C503 C504 C505 124.5(12) . . ?
C503 C504 C513 117.4(11) . . ?
C505 C504 C513 118.1(12) . . ?
C506 C505 C504 120.8(13) . . ?
C506 C505 H505 119.6 . . ?
C504 C505 H505 119.6 . . ?
C505 C506 C507 122.0(13) . . ?
C505 C506 H506 119.0 . . ?
C507 C506 H506 119.0 . . ?
C508 C507 C512 118.9(11) . . ?
C508 C507 C506 123.1(12) . . ?
C512 C507 C506 118.0(12) . . ?
C507 C508 C509 120.1(12) . . ?
C507 C508 H508 120.0 . . ?
C509 C508 H508 120.0 . . ?
C508 C509 C510 121.3(13) . . ?
C508 C509 H509 119.3 . . ?
C510 C509 H509 119.3 . . ?
C511 C510 C509 120.3(13) . . ?
C511 C510 H510 119.8 . . ?
C509 C510 H510 119.8 . . ?
C510 C511 C512 117.4(11) . . ?
C510 C511 Pd4 132.4(11) . . ?
C512 C511 Pd4 109.9(8) . . ?
C513 C512 C507 118.2(10) . . ?
C513 C512 C511 120.0(9) . . ?
C507 C512 C511 121.7(10) . . ?
N50 C513 C512 116.7(9) . . ?
N50 C513 C504 120.5(10) . . ?
C512 C513 C504 122.8(10) . . ?
C51 P1 C61 106.0(3) . . ?
C51 P1 C11 102.2(4) . . ?
C61 P1 C11 107.1(3) . . ?
C51 P1 Pd3 107.7(2) . . ?
C61 P1 Pd3 113.5(2) . . ?
C11 P1 Pd3 119.1(2) . . ?
C71 P2 C81 105.0(5) . . ?
C71 P2 C21 103.9(4) . . ?
C81 P2 C21 101.0(4) . . ?
C71 P2 Pd4 119.2(4) . . ?
C81 P2 Pd4 112.1(3) . . ?
C21 P2 Pd4 113.8(3) . . ?
C18 O1 Pd2 128.9(4) . . ?
C28 O2 Pd1 129.8(4) . . ?
C31 O31 Pd3 116.5(5) . . ?
C41 O41 Pd4 118.8(7) . . ?
C12 N11 C19 117.2(6) . . ?
C18 N12 C19 120.9(5) . . ?
C18 N12 Pd1 120.5(4) . . ?
C19 N12 Pd1 117.9(4) . . ?
C22 N21 C29 118.0(6) . . ?
C28 N22 C29 119.1(6) . . ?
C28 N22 Pd2 121.1(4) . . ?
C29 N22 Pd2 119.4(4) . . ?
C12 C11 P1 118.0(5) . . ?
C12 C11 H11A 107.8 . . ?
P1 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
P1 C11 H11B 107.8 . . ?
H11A C11 H11B 107.2 . . ?
N11 C12 C13 123.1(7) . . ?
N11 C12 C11 115.5(6) . . ?
C13 C12 C11 121.3(6) . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C19 C15 C14 117.2(7) . . ?
C19 C15 C16 119.0(6) . . ?
C14 C15 C16 123.7(7) . . ?
C17 C16 C15 118.1(7) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C16 C17 C18 122.8(7) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
O1 C18 N12 122.4(6) . . ?
O1 C18 C17 119.3(6) . . ?
N12 C18 C17 118.3(6) . . ?
N11 C19 N12 115.5(6) . . ?
N11 C19 C15 123.7(6) . . ?
N12 C19 C15 120.7(6) . . ?
C22 C21 P2 117.2(6) . . ?
C22 C21 H21A 108.0 . . ?
P2 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
P2 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
N21 C22 C23 123.3(7) . . ?
N21 C22 C21 115.3(7) . . ?
C23 C22 C21 121.2(7) . . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.2(8) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C29 C25 C24 117.6(7) . . ?
C29 C25 C26 117.9(6) . . ?
C24 C25 C26 124.5(8) . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
O2 C28 N22 121.2(6) . . ?
O2 C28 C27 118.6(6) . . ?
N22 C28 C27 120.2(6) . . ?
N21 C29 N22 115.2(6) . . ?
N21 C29 C25 123.0(6) . . ?
N22 C29 C25 121.8(6) . . ?
O32 C31 O31 126.9(7) . . ?
O32 C31 C32 120.3(8) . . ?
O31 C31 C32 112.7(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O41 C41 O42 132.8(11) . . ?
O41 C41 C42 113.2(8) . . ?
O42 C41 C42 113.1(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C51 C52 111.7(7) . . ?
C53 C51 P1 113.2(5) . . ?
C52 C51 P1 110.3(5) . . ?
C53 C51 H51 107.1 . . ?
C52 C51 H51 107.1 . . ?
P1 C51 H51 107.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C63 C61 C62 111.2(7) . . ?
C63 C61 P1 110.5(5) . . ?
C62 C61 P1 111.0(5) . . ?
C63 C61 H61 108.0 . . ?
C62 C61 H61 108.0 . . ?
P1 C61 H61 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C71 C73 111.1(8) . . ?
C72 C71 P2 113.9(8) . . ?
C73 C71 P2 111.6(8) . . ?
C72 C71 H71 106.6 . . ?
C73 C71 H71 106.6 . . ?
P2 C71 H71 106.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C82 C81 C83 109.5(6) . . ?
C82 C81 P2 111.1(6) . . ?
C83 C81 P2 111.5(6) . . ?
C82 C81 H81 108.2 . . ?
C83 C81 H81 108.2 . . ?
P2 C81 H81 108.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C101 N10 C113 119.7(6) . . ?
C101 N10 Pd1 128.1(5) . . ?
C113 N10 Pd1 111.7(5) . . ?
N10 C101 C102 121.6(7) . . ?
N10 C101 H101 119.2 . . ?
C102 C101 H101 119.2 . . ?
C103 C102 C101 120.2(8) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 119.6(7) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C113 118.3(7) . . ?
C103 C104 C105 126.9(7) . . ?
C113 C104 C105 114.8(8) . . ?
C106 C105 C104 122.4(8) . . ?
C106 C105 H105 118.8 . . ?
C104 C105 H105 118.8 . . ?
C105 C106 C107 122.1(8) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
C108 C107 C112 118.4(7) . . ?
C108 C107 C106 124.1(8) . . ?
C112 C107 C106 117.5(8) . . ?
C107 C108 C109 120.7(8) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C108 C109 C110 120.9(9) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C111 C110 C109 120.4(8) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C110 C111 C112 117.2(7) . . ?
C110 C111 Pd1 131.5(6) . . ?
C112 C111 Pd1 111.2(5) . . ?
C113 C112 C107 119.9(7) . . ?
C113 C112 C111 117.7(6) . . ?
C107 C112 C111 122.4(7) . . ?
N10 C113 C112 116.2(6) . . ?
N10 C113 C104 120.6(7) . . ?
C112 C113 C104 123.2(7) . . ?
C201 N20 C213 118.2(6) . . ?
C201 N20 Pd2 128.9(4) . . ?
C213 N20 Pd2 112.4(5) . . ?
N20 C201 C202 123.4(7) . . ?
N20 C201 H201 118.3 . . ?
C202 C201 H201 118.3 . . ?
C201 C202 C203 118.9(8) . . ?
C201 C202 H202 120.5 . . ?
C203 C202 H202 120.5 . . ?
C202 C203 C204 119.4(7) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C203 C204 C213 117.5(7) . . ?
C203 C204 C205 125.4(7) . . ?
C213 C204 C205 117.0(7) . . ?
C206 C205 C204 121.8(7) . . ?
C206 C205 H205 119.1 . . ?
C204 C205 H205 119.1 . . ?
C205 C206 C207 122.3(7) . . ?
C205 C206 H206 118.8 . . ?
C207 C206 H206 118.8 . . ?
C208 C207 C212 116.8(7) . . ?
C208 C207 C206 126.2(7) . . ?
C212 C207 C206 117.0(8) . . ?
C209 C208 C207 122.6(7) . . ?
C209 C208 H208 118.7 . . ?
C207 C208 H208 118.7 . . ?
C208 C209 C210 119.9(8) . . ?
C208 C209 H209 120.0 . . ?
C210 C209 H209 120.0 . . ?
C211 C210 C209 120.8(7) . . ?
C211 C210 H210 119.6 . . ?
C209 C210 H210 119.6 . . ?
C210 C211 C212 118.1(6) . . ?
C210 C211 Pd2 131.3(5) . . ?
C212 C211 Pd2 110.5(5) . . ?
C213 C212 C211 118.5(6) . . ?
C213 C212 C207 119.7(6) . . ?
C211 C212 C207 121.8(7) . . ?
N20 C213 C212 115.3(6) . . ?
N20 C213 C204 122.6(7) . . ?
C212 C213 C204 122.2(6) . . ?
C301 N30 C313 120.7(5) . . ?
C301 N30 Pd3 128.6(4) . . ?
C313 N30 Pd3 110.4(4) . . ?
N30 C301 C302 121.6(7) . . ?
N30 C301 H301 119.2 . . ?
C302 C301 H301 119.2 . . ?
C303 C302 C301 118.1(7) . . ?
C303 C302 H302 120.9 . . ?
C301 C302 H302 120.9 . . ?
C302 C303 C304 121.3(7) . . ?
C302 C303 H303 119.4 . . ?
C304 C303 H303 119.4 . . ?
C303 C304 C313 117.2(7) . . ?
C303 C304 C305 125.0(7) . . ?
C313 C304 C305 117.8(8) . . ?
C306 C305 C304 121.2(8) . . ?
C306 C305 H305 119.4 . . ?
C304 C305 H305 119.4 . . ?
C305 C306 C307 122.1(8) . . ?
C305 C306 H306 118.9 . . ?
C307 C306 H306 118.9 . . ?
C308 C307 C312 120.0(8) . . ?
C308 C307 C306 122.7(8) . . ?
C312 C307 C306 117.2(8) . . ?
C307 C308 C309 119.4(7) . . ?
C307 C308 H308 120.3 . . ?
C309 C308 H308 120.3 . . ?
C308 C309 C310 120.8(8) . . ?
C308 C309 H309 119.6 . . ?
C310 C309 H309 119.6 . . ?
C311 C310 C309 121.4(8) . . ?
C311 C310 H310 119.3 . . ?
C309 C310 H310 119.3 . . ?
C310 C311 C312 117.1(6) . . ?
C310 C311 Pd3 133.0(5) . . ?
C312 C311 Pd3 109.9(5) . . ?
C313 C312 C307 119.2(7) . . ?
C313 C312 C311 119.5(6) . . ?
C307 C312 C311 121.1(7) . . ?
N30 C313 C312 116.6(5) . . ?
N30 C313 C304 121.1(7) . . ?
C312 C313 C304 122.2(7) . . ?
C12S C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C12S C11S H11E 109.5 . . ?
H11C C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C17S C12S C13S 120.3(15) . . ?
C17S C12S C11S 119.5(11) . . ?
C13S C12S C11S 120.2(11) . . ?
C12S C13S C14S 119.7(13) . . ?
C12S C13S H13S 120.2 . . ?
C14S C13S H13S 120.2 . . ?
C15S C14S C13S 119.6(12) . . ?
C15S C14S H14S 120.2 . . ?
C13S C14S H14S 120.2 . . ?
C14S C15S C16S 120.9(14) . . ?
C14S C15S H15S 119.5 . . ?
C16S C15S H15S 119.5 . . ?
C17S C16S C15S 118.6(13) . . ?
C17S C16S H16S 120.7 . . ?
C15S C16S H16S 120.7 . . ?
C12S C17S C16S 120.6(14) . . ?
C12S C17S H17S 119.7 . . ?
C16S C17S H17S 119.7 . . ?
C22S C21S H21C 109.5 . . ?
C22S C21S H21D 109.5 . . ?
H21C C21S H21D 109.5 . . ?
C22S C21S H21E 109.5 . . ?
H21C C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?
C23S C22S C27S 119.5(15) . . ?
C23S C22S C21S 119.0(11) . . ?
C27S C22S C21S 121.5(11) . . ?
C22S C23S C24S 120.6(13) . . ?
C22S C23S H23S 119.7 . . ?
C24S C23S H23S 119.7 . . ?
C23S C24S C25S 119.2(13) . . ?
C23S C24S H24S 120.4 . . ?
C25S C24S H24S 120.4 . . ?
C24S C25S C26S 120.8(15) . . ?
C24S C25S H25S 119.6 . . ?
C26S C25S H25S 119.6 . . ?
C27S C26S C25S 118.6(14) . . ?
C27S C26S H26S 120.7 . . ?
C25S C26S H26S 120.7 . . ?
C22S C27S C26S 121.0(14) . . ?
C22S C27S H27S 119.5 . . ?
C26S C27S H27S 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C413 N40 C401 C402 2(2) . . . . ?
Pd4 N40 C401 C402 -179.2(10) . . . . ?
N40 C401 C402 C403 0.4(19) . . . . ?
C401 C402 C403 C404 -3.9(19) . . . . ?
C402 C403 C404 C405 179.5(13) . . . . ?
C402 C403 C404 C413 5.1(19) . . . . ?
C403 C404 C405 C406 -179.1(13) . . . . ?
C413 C404 C405 C406 -5(2) . . . . ?
C404 C405 C406 C407 5(2) . . . . ?
C405 C406 C407 C408 177.2(14) . . . . ?
C405 C406 C407 C412 -1.7(19) . . . . ?
C412 C407 C408 C409 -0.6(19) . . . . ?
C406 C407 C408 C409 -179.5(13) . . . . ?
C407 C408 C409 C410 2(2) . . . . ?
C408 C409 C410 C411 -3(2) . . . . ?
C409 C410 C411 C412 3(3) . . . . ?
C409 C410 C411 Pd4 -177.7(17) . . . . ?
C408 C407 C412 C413 -179.7(12) . . . . ?
C406 C407 C412 C413 -0.8(17) . . . . ?
C408 C407 C412 C411 0(2) . . . . ?
C406 C407 C412 C411 179.3(16) . . . . ?
C410 C411 C412 C413 178.8(15) . . . . ?
Pd4 C411 C412 C413 -1(2) . . . . ?
C410 C411 C412 C407 -1(3) . . . . ?
Pd4 C411 C412 C407 178.8(12) . . . . ?
C401 N40 C413 C412 179.7(13) . . . . ?
Pd4 N40 C413 C412 0.5(15) . . . . ?
C401 N40 C413 C404 0(2) . . . . ?
Pd4 N40 C413 C404 -179.5(10) . . . . ?
C407 C412 C413 N40 -179.5(13) . . . . ?
C411 C412 C413 N40 0(2) . . . . ?
C407 C412 C413 C404 0.5(18) . . . . ?
C411 C412 C413 C404 -179.6(17) . . . . ?
C403 C404 C413 N40 -3(2) . . . . ?
C405 C404 C413 N40 -177.7(14) . . . . ?
C403 C404 C413 C412 177.0(12) . . . . ?
C405 C404 C413 C412 2.2(19) . . . . ?
C513 N50 C501 C502 3(9) . . . . ?
Pd4 N50 C501 C502 176(5) . . . . ?
N50 C501 C502 C503 -1(8) . . . . ?
C501 C502 C503 C504 -1(6) . . . . ?
C502 C503 C504 C505 -179(4) . . . . ?
C502 C503 C504 C513 1(4) . . . . ?
C503 C504 C505 C506 179.4(15) . . . . ?
C513 C504 C505 C506 -1(2) . . . . ?
C504 C505 C506 C507 1(3) . . . . ?
C505 C506 C507 C508 179(3) . . . . ?
C505 C506 C507 C512 -2(4) . . . . ?
C512 C507 C508 C509 -1(6) . . . . ?
C506 C507 C508 C509 178(5) . . . . ?
C507 C508 C509 C510 1(8) . . . . ?
C508 C509 C510 C511 -3(11) . . . . ?
C509 C510 C511 C512 5(12) . . . . ?
C509 C510 C511 Pd4 179(7) . . . . ?
C508 C507 C512 C513 -179(3) . . . . ?
C506 C507 C512 C513 2(4) . . . . ?
C508 C507 C512 C511 4(8) . . . . ?
C506 C507 C512 C511 -175(7) . . . . ?
C510 C511 C512 C513 177(6) . . . . ?
Pd4 C511 C512 C513 2(8) . . . . ?
C510 C511 C512 C507 -6(11) . . . . ?
Pd4 C511 C512 C507 179(4) . . . . ?
C501 N50 C513 C512 178(5) . . . . ?
Pd4 N50 C513 C512 3(6) . . . . ?
C501 N50 C513 C504 -2(8) . . . . ?
Pd4 N50 C513 C504 -176(3) . . . . ?
C507 C512 C513 N50 179(5) . . . . ?
C511 C512 C513 N50 -4(7) . . . . ?
C507 C512 C513 C504 -1(4) . . . . ?
C511 C512 C513 C504 176(6) . . . . ?
C503 C504 C513 N50 0(5) . . . . ?
C505 C504 C513 N50 -180(5) . . . . ?
C503 C504 C513 C512 -179(2) . . . . ?
C505 C504 C513 C512 1(3) . . . . ?
C51 P1 C11 C12 114.8(6) . . . . ?
C61 P1 C11 C12 3.6(7) . . . . ?
Pd3 P1 C11 C12 -126.8(5) . . . . ?
C19 N11 C12 C13 -3.8(12) . . . . ?
C19 N11 C12 C11 179.7(7) . . . . ?
P1 C11 C12 N11 -62.6(9) . . . . ?
P1 C11 C12 C13 120.8(8) . . . . ?
N11 C12 C13 C14 4.3(16) . . . . ?
C11 C12 C13 C14 -179.3(10) . . . . ?
C12 C13 C14 C15 -2.5(17) . . . . ?
C13 C14 C15 C19 0.4(16) . . . . ?
C13 C14 C15 C16 179.6(10) . . . . ?
C19 C15 C16 C17 -2.4(14) . . . . ?
C14 C15 C16 C17 178.5(10) . . . . ?
C15 C16 C17 C18 0.4(14) . . . . ?
Pd2 O1 C18 N12 -9.4(10) . . . . ?
Pd2 O1 C18 C17 170.4(5) . . . . ?
C19 N12 C18 O1 176.1(6) . . . . ?
Pd1 N12 C18 O1 -13.6(9) . . . . ?
C19 N12 C18 C17 -3.8(10) . . . . ?
Pd1 N12 C18 C17 166.5(5) . . . . ?
C16 C17 C18 O1 -177.1(8) . . . . ?
C16 C17 C18 N12 2.7(12) . . . . ?
C12 N11 C19 N12 -178.9(7) . . . . ?
C12 N11 C19 C15 1.5(12) . . . . ?
C18 N12 C19 N11 -177.8(6) . . . . ?
Pd1 N12 C19 N11 11.7(8) . . . . ?
C18 N12 C19 C15 1.8(11) . . . . ?
Pd1 N12 C19 C15 -168.7(6) . . . . ?
C14 C15 C19 N11 0.1(14) . . . . ?
C16 C15 C19 N11 -179.1(8) . . . . ?
C14 C15 C19 N12 -179.5(8) . . . . ?
C16 C15 C19 N12 1.3(13) . . . . ?
C71 P2 C21 C22 57.3(8) . . . . ?
C81 P2 C21 C22 165.9(6) . . . . ?
Pd4 P2 C21 C22 -73.8(6) . . . . ?
C29 N21 C22 C23 -0.8(11) . . . . ?
C29 N21 C22 C21 -176.2(6) . . . . ?
P2 C21 C22 N21 -109.2(7) . . . . ?
P2 C21 C22 C23 75.3(9) . . . . ?
N21 C22 C23 C24 1.3(14) . . . . ?
C21 C22 C23 C24 176.4(8) . . . . ?
C22 C23 C24 C25 -3.0(14) . . . . ?
C23 C24 C25 C29 4.0(13) . . . . ?
C23 C24 C25 C26 -176.8(9) . . . . ?
C29 C25 C26 C27 0.0(12) . . . . ?
C24 C25 C26 C27 -179.2(8) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
Pd1 O2 C28 N22 -12.9(9) . . . . ?
Pd1 O2 C28 C27 168.1(4) . . . . ?
C29 N22 C28 O2 179.4(6) . . . . ?
Pd2 N22 C28 O2 -8.7(8) . . . . ?
C29 N22 C28 C27 -1.6(9) . . . . ?
Pd2 N22 C28 C27 170.3(5) . . . . ?
C26 C27 C28 O2 179.8(7) . . . . ?
C26 C27 C28 N22 0.8(11) . . . . ?
C22 N21 C29 N22 -179.9(6) . . . . ?
C22 N21 C29 C25 2.0(11) . . . . ?
C28 N22 C29 N21 -176.4(6) . . . . ?
Pd2 N22 C29 N21 11.5(8) . . . . ?
C28 N22 C29 C25 1.7(10) . . . . ?
Pd2 N22 C29 C25 -170.4(5) . . . . ?
C24 C25 C29 N21 -3.7(12) . . . . ?
C26 C25 C29 N21 177.1(7) . . . . ?
C24 C25 C29 N22 178.4(7) . . . . ?
C26 C25 C29 N22 -0.9(11) . . . . ?
Pd3 O31 C31 O32 -6.2(10) . . . . ?
Pd3 O31 C31 C32 172.6(6) . . . . ?
Pd4 O41 C41 O42 -13.3(17) . . . . ?
Pd4 O41 C41 C42 178.8(7) . . . . ?
C61 P1 C51 C53 51.9(7) . . . . ?
C11 P1 C51 C53 -60.1(6) . . . . ?
Pd3 P1 C51 C53 173.7(5) . . . . ?
C61 P1 C51 C52 177.8(5) . . . . ?
C11 P1 C51 C52 65.8(6) . . . . ?
Pd3 P1 C51 C52 -60.4(5) . . . . ?
C51 P1 C61 C63 58.0(6) . . . . ?
C11 P1 C61 C63 166.5(6) . . . . ?
Pd3 P1 C61 C63 -60.1(6) . . . . ?
C51 P1 C61 C62 -178.3(5) . . . . ?
C11 P1 C61 C62 -69.7(6) . . . . ?
Pd3 P1 C61 C62 63.7(6) . . . . ?
C81 P2 C71 C72 -62.1(8) . . . . ?
C21 P2 C71 C72 43.5(9) . . . . ?
Pd4 P2 C71 C72 171.4(6) . . . . ?
C81 P2 C71 C73 171.1(6) . . . . ?
C21 P2 C71 C73 -83.3(8) . . . . ?
Pd4 P2 C71 C73 44.6(7) . . . . ?
C71 P2 C81 C82 -75.8(6) . . . . ?
C21 P2 C81 C82 176.5(6) . . . . ?
Pd4 P2 C81 C82 55.0(6) . . . . ?
C71 P2 C81 C83 161.7(6) . . . . ?
C21 P2 C81 C83 54.0(6) . . . . ?
Pd4 P2 C81 C83 -67.5(6) . . . . ?
C113 N10 C101 C102 0.2(9) . . . . ?
Pd1 N10 C101 C102 -171.3(5) . . . . ?
N10 C101 C102 C103 0.0(11) . . . . ?
C101 C102 C103 C104 -0.6(12) . . . . ?
C102 C103 C104 C113 1.0(11) . . . . ?
C102 C103 C104 C105 -179.5(7) . . . . ?
C103 C104 C105 C106 -179.6(8) . . . . ?
C113 C104 C105 C106 -0.1(11) . . . . ?
C104 C105 C106 C107 2.5(12) . . . . ?
C105 C106 C107 C108 178.5(8) . . . . ?
C105 C106 C107 C112 -1.9(11) . . . . ?
C112 C107 C108 C109 2.2(12) . . . . ?
C106 C107 C108 C109 -178.2(8) . . . . ?
C107 C108 C109 C110 -1.4(13) . . . . ?
C108 C109 C110 C111 -0.1(12) . . . . ?
C109 C110 C111 C112 0.6(10) . . . . ?
C109 C110 C111 Pd1 177.3(6) . . . . ?
C108 C107 C112 C113 178.6(7) . . . . ?
C106 C107 C112 C113 -1.1(10) . . . . ?
C108 C107 C112 C111 -1.6(11) . . . . ?
C106 C107 C112 C111 178.7(6) . . . . ?
C110 C111 C112 C113 -180.0(6) . . . . ?
Pd1 C111 C112 C113 2.7(7) . . . . ?
C110 C111 C112 C107 0.2(10) . . . . ?
Pd1 C111 C112 C107 -177.1(5) . . . . ?
C101 N10 C113 C112 -177.4(6) . . . . ?
Pd1 N10 C113 C112 -4.6(7) . . . . ?
C101 N10 C113 C104 0.2(9) . . . . ?
Pd1 N10 C113 C104 173.0(5) . . . . ?
C107 C112 C113 N10 -178.8(6) . . . . ?
C111 C112 C113 N10 1.4(8) . . . . ?
C107 C112 C113 C104 3.6(10) . . . . ?
C111 C112 C113 C104 -176.2(6) . . . . ?
C103 C104 C113 N10 -0.8(10) . . . . ?
C105 C104 C113 N10 179.6(6) . . . . ?
C103 C104 C113 C112 176.6(6) . . . . ?
C105 C104 C113 C112 -3.0(9) . . . . ?
C213 N20 C201 C202 -0.5(9) . . . . ?
Pd2 N20 C201 C202 -171.6(5) . . . . ?
N20 C201 C202 C203 0.7(11) . . . . ?
C201 C202 C203 C204 -0.6(10) . . . . ?
C202 C203 C204 C213 0.3(10) . . . . ?
C202 C203 C204 C205 -178.4(7) . . . . ?
C203 C204 C205 C206 179.1(7) . . . . ?
C213 C204 C205 C206 0.5(10) . . . . ?
C204 C205 C206 C207 0.3(12) . . . . ?
C205 C206 C207 C208 178.2(8) . . . . ?
C205 C206 C207 C212 -0.1(11) . . . . ?
C212 C207 C208 C209 0.4(11) . . . . ?
C206 C207 C208 C209 -177.8(7) . . . . ?
C207 C208 C209 C210 1.2(12) . . . . ?
C208 C209 C210 C211 -1.8(11) . . . . ?
C209 C210 C211 C212 0.7(9) . . . . ?
C209 C210 C211 Pd2 177.1(5) . . . . ?
C210 C211 C212 C213 178.9(6) . . . . ?
Pd2 C211 C212 C213 1.8(7) . . . . ?
C210 C211 C212 C207 1.0(9) . . . . ?
Pd2 C211 C212 C207 -176.2(5) . . . . ?
C208 C207 C212 C213 -179.4(6) . . . . ?
C206 C207 C212 C213 -1.0(9) . . . . ?
C208 C207 C212 C211 -1.5(10) . . . . ?
C206 C207 C212 C211 176.9(6) . . . . ?
C201 N20 C213 C212 -179.5(5) . . . . ?
Pd2 N20 C213 C212 -7.0(7) . . . . ?
C201 N20 C213 C204 0.1(9) . . . . ?
Pd2 N20 C213 C204 172.7(5) . . . . ?
C211 C212 C213 N20 3.6(8) . . . . ?
C207 C212 C213 N20 -178.4(6) . . . . ?
C211 C212 C213 C204 -176.1(6) . . . . ?
C207 C212 C213 C204 1.9(9) . . . . ?
C203 C204 C213 N20 0.0(9) . . . . ?
C205 C204 C213 N20 178.7(6) . . . . ?
C203 C204 C213 C212 179.6(6) . . . . ?
C205 C204 C213 C212 -1.6(9) . . . . ?
C313 N30 C301 C302 -0.1(11) . . . . ?
Pd3 N30 C301 C302 173.7(6) . . . . ?
N30 C301 C302 C303 -1.3(13) . . . . ?
C301 C302 C303 C304 1.9(14) . . . . ?
C302 C303 C304 C313 -0.9(14) . . . . ?
C302 C303 C304 C305 176.6(10) . . . . ?
C303 C304 C305 C306 -175.2(11) . . . . ?
C313 C304 C305 C306 2.3(16) . . . . ?
C304 C305 C306 C307 -0.6(18) . . . . ?
C305 C306 C307 C308 174.7(12) . . . . ?
C305 C306 C307 C312 -3.0(17) . . . . ?
C312 C307 C308 C309 1.9(17) . . . . ?
C306 C307 C308 C309 -175.8(11) . . . . ?
C307 C308 C309 C310 -4.8(19) . . . . ?
C308 C309 C310 C311 3.1(18) . . . . ?
C309 C310 C311 C312 1.3(15) . . . . ?
C309 C310 C311 Pd3 179.7(8) . . . . ?
C308 C307 C312 C313 -173.1(9) . . . . ?
C306 C307 C312 C313 4.7(14) . . . . ?
C308 C307 C312 C311 2.6(15) . . . . ?
C306 C307 C312 C311 -179.6(9) . . . . ?
C310 C311 C312 C313 171.5(8) . . . . ?
Pd3 C311 C312 C313 -7.3(10) . . . . ?
C310 C311 C312 C307 -4.1(13) . . . . ?
Pd3 C311 C312 C307 177.1(7) . . . . ?
C301 N30 C313 C312 -176.8(7) . . . . ?
Pd3 N30 C313 C312 8.3(9) . . . . ?
C301 N30 C313 C304 1.1(11) . . . . ?
Pd3 N30 C313 C304 -173.8(6) . . . . ?
C307 C312 C313 N30 174.8(8) . . . . ?
C311 C312 C313 N30 -0.9(12) . . . . ?
C307 C312 C313 C304 -3.2(13) . . . . ?
C311 C312 C313 C304 -178.9(8) . . . . ?
C303 C304 C313 N30 -0.6(12) . . . . ?
C305 C304 C313 N30 -178.3(8) . . . . ?
C303 C304 C313 C312 177.3(8) . . . . ?
C305 C304 C313 C312 -0.5(13) . . . . ?
C17S C12S C13S C14S 2.0(15) . . . . ?
C11S C12S C13S C14S -178.1(10) . . . . ?
C12S C13S C14S C15S -5.0(17) . . . . ?
C13S C14S C15S C16S 6.5(19) . . . . ?
C14S C15S C16S C17S -5(2) . . . . ?
C13S C12S C17S C16S 0(2) . . . . ?
C11S C12S C17S C16S 179.8(12) . . . . ?
C15S C16S C17S C12S 2(2) . . . . ?
C27S C22S C23S C24S -3.3(15) . . . . ?
C21S C22S C23S C24S 178.5(10) . . . . ?
C22S C23S C24S C25S 1.9(19) . . . . ?
C23S C24S C25S C26S -3(2) . . . . ?
C24S C25S C26S C27S 5(3) . . . . ?
C23S C22S C27S C26S 6(2) . . . . ?
C21S C22S C27S C26S -176.0(14) . . . . ?
C25S C26S C27S C22S -7(3) . . . . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.138




####################################################################### 
# 
# 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_jk798
_database_code_depnum_ccdc_archive 'CCDC 2082479'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C82 H70 N8 O2 P2 Pd4, 2(C4 H10 O)'
_chemical_formula_sum            'C90 H90 N8 O4 P2 Pd4'
_exptl_crystal_recrystallization_method 
'slow evaporation of a diethyl ether solution at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1835.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
_chemical_absolute_configuration .

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

_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.
;

_cell_length_a                   23.1971(3)
_cell_length_b                   31.5985(5)
_cell_length_c                   10.45124(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7660.69(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    29769
_cell_measurement_theta_min      4.0810
_cell_measurement_theta_max      74.5700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    8.318
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95777
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7540
_reflns_number_gt                6369
_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       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_refine_special_details          
;
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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+41.7244P] 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         7540
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.48142(2) 0.36610(2) 0.42285(4) 0.02813(13) Uani 1 1 d . . . . .
Pd2 Pd 0.51326(2) 0.29051(2) 0.30126(4) 0.02516(13) Uani 1 1 d . . . . .
P1 P 0.43745(7) 0.38066(5) 0.60601(14) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.47005(18) 0.24812(14) 0.0596(4) 0.0314(9) Uani 1 1 d . . . . .
N10 N 0.5033(2) 0.40300(16) 0.2513(5) 0.0318(11) Uani 1 1 d . . . . .
N20 N 0.5892(2) 0.28384(15) 0.3960(5) 0.0285(10) Uani 1 1 d . . . . .
N11 N 0.4008(2) 0.34242(16) 0.3639(5) 0.0319(11) Uani 1 1 d . . . . .
N12 N 0.4367(2) 0.29759(15) 0.2031(4) 0.0280(10) Uani 1 1 d . . . . .
C11 C 0.3652(3) 0.3722(2) 0.5599(6) 0.0352(13) Uani 1 1 d . . . . .
H11 H 0.334176 0.378567 0.615974 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3554(3) 0.3559(2) 0.4380(6) 0.0325(13) Uani 1 1 d . . . . .
C13 C 0.2973(3) 0.3507(2) 0.3899(7) 0.0390(14) Uani 1 1 d . . . . .
H13 H 0.265527 0.360222 0.439470 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2881(3) 0.3323(2) 0.2739(6) 0.0378(14) Uani 1 1 d . . . . .
H14 H 0.250250 0.331330 0.239117 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3350(3) 0.3144(2) 0.2047(6) 0.0320(13) Uani 1 1 d . . . . .
C16 C 0.3280(3) 0.29026(19) 0.0931(6) 0.0342(13) Uani 1 1 d . . . . .
H16 H 0.291066 0.288464 0.053961 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3732(3) 0.2695(2) 0.0406(6) 0.0335(13) Uani 1 1 d . . . . .
H17 H 0.368211 0.253815 -0.036145 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4286(3) 0.27120(19) 0.1005(6) 0.0321(13) Uani 1 1 d . . . . .
C19 C 0.3910(3) 0.31889(18) 0.2570(6) 0.0307(12) Uani 1 1 d . . . . .
C21 C 0.4414(3) 0.43774(19) 0.6490(6) 0.0384(14) Uani 1 1 d . . . . .
H21 H 0.412083 0.442962 0.717410 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4249(4) 0.4649(2) 0.5343(8) 0.0524(19) Uani 1 1 d . . . . .
H22A H 0.453169 0.460754 0.465764 0.079 Uiso 1 1 calc R U . . .
H22B H 0.424334 0.494722 0.559590 0.079 Uiso 1 1 calc R U . . .
H22C H 0.386591 0.456550 0.503825 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4994(3) 0.4514(2) 0.7014(7) 0.0459(16) Uani 1 1 d . . . . .
H23A H 0.511229 0.431994 0.769714 0.069 Uiso 1 1 calc R U . . .
H23B H 0.496470 0.480165 0.735622 0.069 Uiso 1 1 calc R U . . .
H23C H 0.528131 0.450790 0.632565 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4508(3) 0.3529(2) 0.7590(6) 0.0342(13) Uani 1 1 d . . . . .
H31 H 0.489000 0.362489 0.792787 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4541(4) 0.3056(2) 0.7351(7) 0.0487(18) Uani 1 1 d . . . . .
H32A H 0.417949 0.295837 0.696761 0.073 Uiso 1 1 calc R U . . .
H32B H 0.460482 0.290835 0.816368 0.073 Uiso 1 1 calc R U . . .
H32C H 0.486158 0.299527 0.676695 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4053(3) 0.3631(2) 0.8586(6) 0.0413(15) Uani 1 1 d . . . . .
H33A H 0.404945 0.393635 0.874939 0.062 Uiso 1 1 calc R U . . .
H33B H 0.414086 0.347992 0.938124 0.062 Uiso 1 1 calc R U . . .
H33C H 0.367370 0.354225 0.827036 0.062 Uiso 1 1 calc R U . . .
C101 C 0.4717(3) 0.4128(2) 0.1489(6) 0.0368(14) Uani 1 1 d . . . . .
H101 H 0.434309 0.400822 0.141726 0.044 Uiso 1 1 calc R U . . .
C102 C 0.4905(4) 0.4397(2) 0.0518(7) 0.0484(18) Uani 1 1 d . . . . .
H102 H 0.466317 0.446467 -0.018662 0.058 Uiso 1 1 calc R U . . .
C103 C 0.5455(4) 0.4563(2) 0.0610(7) 0.0469(17) Uani 1 1 d . . . . .
H103 H 0.560326 0.473660 -0.005583 0.056 Uiso 1 1 calc R U . . .
C104 C 0.5797(3) 0.4474(2) 0.1704(7) 0.0413(15) Uani 1 1 d . . . . .
C105 C 0.6368(4) 0.4633(2) 0.1895(8) 0.0524(19) Uani 1 1 d . . . . .
H105 H 0.654046 0.480696 0.125899 0.063 Uiso 1 1 calc R U . . .
C106 C 0.6664(3) 0.4539(2) 0.2969(8) 0.0505(18) Uani 1 1 d . . . . .
H106 H 0.703854 0.465515 0.307948 0.061 Uiso 1 1 calc R U . . .
C107 C 0.6432(3) 0.4268(2) 0.3958(7) 0.0411(15) Uani 1 1 d . . . . .
C108 C 0.6734(3) 0.4161(2) 0.5063(8) 0.0482(17) Uani 1 1 d . . . . .
H108 H 0.711273 0.426657 0.519258 0.058 Uiso 1 1 calc R U . . .
C109 C 0.6484(3) 0.3899(2) 0.5975(7) 0.0456(17) Uani 1 1 d . . . . .
H109 H 0.669928 0.381982 0.670971 0.055 Uiso 1 1 calc R U . . .
C110 C 0.5916(3) 0.3750(2) 0.5826(6) 0.0356(14) Uani 1 1 d . . . . .
H110 H 0.575243 0.357239 0.646348 0.043 Uiso 1 1 calc R U . . .
C111 C 0.5589(3) 0.3860(2) 0.4755(6) 0.0341(13) Uani 1 1 d . . . . .
C112 C 0.5868(3) 0.41135(19) 0.3788(6) 0.0356(14) Uani 1 1 d . . . . .
C113 C 0.5563(3) 0.42096(19) 0.2634(6) 0.0354(13) Uani 1 1 d . . . . .
C201 C 0.5975(3) 0.26396(18) 0.5083(6) 0.0323(13) Uani 1 1 d . . . . .
H201 H 0.565656 0.252512 0.553802 0.039 Uiso 1 1 calc R U . . .
C202 C 0.6537(3) 0.2602(2) 0.5581(6) 0.0395(15) Uani 1 1 d . . . . .
H202 H 0.659381 0.246600 0.638130 0.047 Uiso 1 1 calc R U . . .
C203 C 0.6998(3) 0.2757(2) 0.4940(7) 0.0410(15) Uani 1 1 d . . . . .
H203 H 0.737383 0.273107 0.529221 0.049 Uiso 1 1 calc R U . . .
C204 C 0.6919(3) 0.2958(2) 0.3752(6) 0.0356(14) Uani 1 1 d . . . . .
C205 C 0.7372(3) 0.3121(2) 0.2957(7) 0.0422(16) Uani 1 1 d . . . . .
H205 H 0.776096 0.310403 0.323828 0.051 Uiso 1 1 calc R U . . .
C206 C 0.7251(3) 0.3298(2) 0.1814(7) 0.0422(15) Uani 1 1 d . . . . .
H206 H 0.756040 0.339918 0.130253 0.051 Uiso 1 1 calc R U . . .
C207 C 0.6668(3) 0.3339(2) 0.1338(6) 0.0367(14) Uani 1 1 d . . . . .
C208 C 0.6520(3) 0.35133(19) 0.0135(6) 0.0366(14) Uani 1 1 d . . . . .
H208 H 0.681036 0.362750 -0.040471 0.044 Uiso 1 1 calc R U . . .
C209 C 0.5956(3) 0.35163(19) -0.0247(6) 0.0362(14) Uani 1 1 d . . . . .
H209 H 0.586099 0.363130 -0.105968 0.043 Uiso 1 1 calc R U . . .
C210 C 0.5511(3) 0.33533(19) 0.0533(6) 0.0330(13) Uani 1 1 d . . . . .
H210 H 0.512442 0.335260 0.023181 0.040 Uiso 1 1 calc R U . . .
C211 C 0.5637(3) 0.31941(17) 0.1740(5) 0.0284(12) Uani 1 1 d . . . . .
C212 C 0.6218(3) 0.31846(18) 0.2105(5) 0.0291(12) Uani 1 1 d . . . . .
C213 C 0.6354(3) 0.29902(18) 0.3298(6) 0.0299(12) Uani 1 1 d . . . . .
O1S O 0.8274(4) 0.4628(2) -0.0767(7) 0.083(2) Uani 1 1 d . . . . .
C1S C 0.7908(5) 0.4305(3) -0.0340(13) 0.085(3) Uani 1 1 d . . . . .
H1SA H 0.808570 0.402524 -0.050114 0.102 Uiso 1 1 calc R U . . .
H1SB H 0.753570 0.431765 -0.080183 0.102 Uiso 1 1 calc R U . . .
C2S C 0.7814(5) 0.4365(3) 0.1036(15) 0.101(5) Uani 1 1 d . . . . .
H2SA H 0.766556 0.465072 0.119074 0.152 Uiso 1 1 calc R U . . .
H2SB H 0.818027 0.432850 0.149151 0.152 Uiso 1 1 calc R U . . .
H2SC H 0.753503 0.415601 0.134435 0.152 Uiso 1 1 calc R U . . .
C3S C 0.8260(6) 0.4653(4) -0.2087(12) 0.095(4) Uani 1 1 d . . . . .
H3SA H 0.785849 0.467842 -0.239636 0.114 Uiso 1 1 calc R U . . .
H3SB H 0.843624 0.439754 -0.247380 0.114 Uiso 1 1 calc R U . . .
C4S C 0.8595(7) 0.5034(4) -0.2419(12) 0.108(4) Uani 1 1 d . . . . .
H4SA H 0.854305 0.509824 -0.332891 0.163 Uiso 1 1 calc R U . . .
H4SB H 0.900439 0.498314 -0.224490 0.163 Uiso 1 1 calc R U . . .
H4SC H 0.846019 0.527325 -0.190382 0.163 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 C111 1.983(6) . ?
Pd1 N11 2.107(5) . ?
Pd1 N10 2.198(5) . ?
Pd1 P1 2.2173(15) . ?
Pd1 Pd2 2.8045(6) . ?
Pd2 C211 1.993(6) . ?
Pd2 N20 2.032(5) . ?
Pd2 N12 2.064(5) . ?
Pd2 O1 2.147(4) 4 ?
Pd2 Pd2 2.7754(8) 4 ?
P1 C11 1.764(7) . ?
P1 C31 1.850(6) . ?
P1 C21 1.861(6) . ?
O1 C18 1.281(8) . ?
N10 C101 1.334(8) . ?
N10 C113 1.359(8) . ?
N20 C201 1.345(8) . ?
N20 C213 1.362(8) . ?
N11 C19 1.361(8) . ?
N11 C12 1.374(8) . ?
N12 C18 1.372(8) . ?
N12 C19 1.376(8) . ?
C11 C12 1.393(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.447(9) . ?
C13 C14 1.362(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.424(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(9) . ?
C15 C19 1.416(8) . ?
C16 C17 1.354(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(8) . ?
C17 H17 0.9500 . ?
C21 C23 1.516(10) . ?
C21 C22 1.522(10) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C33 1.518(9) . ?
C31 C32 1.519(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C101 C102 1.394(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.382(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.420(10) . ?
C103 H103 0.9500 . ?
C104 C113 1.393(9) . ?
C104 C105 1.430(10) . ?
C105 C106 1.349(11) . ?
C105 H105 0.9500 . ?
C106 C107 1.447(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.393(11) . ?
C107 C112 1.407(10) . ?
C108 C109 1.388(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.408(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.395(9) . ?
C110 H110 0.9500 . ?
C111 C112 1.442(9) . ?
C112 C113 1.430(9) . ?
C201 C202 1.409(9) . ?
C201 H201 0.9500 . ?
C202 C203 1.353(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.405(10) . ?
C203 H203 0.9500 . ?
C204 C213 1.399(8) . ?
C204 C205 1.436(10) . ?
C205 C206 1.348(10) . ?
C205 H205 0.9500 . ?
C206 C207 1.447(9) . ?
C206 H206 0.9500 . ?
C207 C212 1.405(9) . ?
C207 C208 1.415(10) . ?
C208 C209 1.367(10) . ?
C208 H208 0.9500 . ?
C209 C210 1.413(9) . ?
C209 H209 0.9500 . ?
C210 C211 1.389(8) . ?
C210 H210 0.9500 . ?
C211 C212 1.400(8) . ?
C212 C213 1.425(8) . ?
O1S C3S 1.382(14) . ?
O1S C1S 1.402(12) . ?
C1S C2S 1.466(17) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.474(17) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C111 Pd1 N11 177.4(2) . . ?
C111 Pd1 N10 81.3(2) . . ?
N11 Pd1 N10 98.94(19) . . ?
C111 Pd1 P1 96.41(18) . . ?
N11 Pd1 P1 85.28(14) . . ?
N10 Pd1 P1 134.46(14) . . ?
C111 Pd1 Pd2 99.05(18) . . ?
N11 Pd1 Pd2 78.40(14) . . ?
N10 Pd1 Pd2 91.22(13) . . ?
P1 Pd1 Pd2 133.55(4) . . ?
C211 Pd2 N20 82.2(2) . . ?
C211 Pd2 N12 97.1(2) . . ?
N20 Pd2 N12 179.3(2) . . ?
C211 Pd2 O1 170.6(2) . 4 ?
N20 Pd2 O1 90.90(18) . 4 ?
N12 Pd2 O1 89.78(17) . 4 ?
C211 Pd2 Pd2 99.49(16) . 4 ?
N20 Pd2 Pd2 95.30(13) . 4 ?
N12 Pd2 Pd2 84.73(14) . 4 ?
O1 Pd2 Pd2 74.76(11) 4 4 ?
C211 Pd2 Pd1 93.84(16) . . ?
N20 Pd2 Pd1 95.51(13) . . ?
N12 Pd2 Pd1 84.61(14) . . ?
O1 Pd2 Pd1 93.11(11) 4 . ?
Pd2 Pd2 Pd1 163.856(14) 4 . ?
C11 P1 C31 108.9(3) . . ?
C11 P1 C21 105.0(3) . . ?
C31 P1 C21 104.0(3) . . ?
C11 P1 Pd1 99.8(2) . . ?
C31 P1 Pd1 124.8(2) . . ?
C21 P1 Pd1 112.8(2) . . ?
C18 O1 Pd2 116.6(3) . 4 ?
C101 N10 C113 118.3(6) . . ?
C101 N10 Pd1 130.6(5) . . ?
C113 N10 Pd1 110.8(4) . . ?
C201 N20 C213 119.7(5) . . ?
C201 N20 Pd2 126.7(4) . . ?
C213 N20 Pd2 113.4(4) . . ?
C19 N11 C12 120.2(5) . . ?
C19 N11 Pd1 125.6(4) . . ?
C12 N11 Pd1 113.9(4) . . ?
C18 N12 C19 120.8(5) . . ?
C18 N12 Pd2 116.2(4) . . ?
C19 N12 Pd2 120.9(4) . . ?
C12 C11 P1 117.5(5) . . ?
C12 C11 H11 121.3 . . ?
P1 C11 H11 121.3 . . ?
N11 C12 C11 120.3(6) . . ?
N11 C12 C13 118.9(6) . . ?
C11 C12 C13 120.7(6) . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C19 118.9(6) . . ?
C16 C15 C14 123.3(6) . . ?
C19 C15 C14 117.7(6) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 N12 120.3(5) . . ?
O1 C18 C17 120.5(6) . . ?
N12 C18 C17 119.2(6) . . ?
N11 C19 N12 118.3(5) . . ?
N11 C19 C15 121.7(6) . . ?
N12 C19 C15 119.9(6) . . ?
C23 C21 C22 110.3(6) . . ?
C23 C21 P1 114.0(5) . . ?
C22 C21 P1 110.1(5) . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
P1 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C31 C32 110.9(6) . . ?
C33 C31 P1 112.1(4) . . ?
C32 C31 P1 109.4(4) . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
P1 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C101 C102 123.6(7) . . ?
N10 C101 H101 118.2 . . ?
C102 C101 H101 118.2 . . ?
C103 C102 C101 118.0(7) . . ?
C103 C102 H102 121.0 . . ?
C101 C102 H102 121.0 . . ?
C102 C103 C104 119.8(6) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C113 C104 C103 117.5(7) . . ?
C113 C104 C105 118.4(7) . . ?
C103 C104 C105 124.1(7) . . ?
C106 C105 C104 120.6(7) . . ?
C106 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C105 C106 C107 122.4(7) . . ?
C105 C106 H106 118.8 . . ?
C107 C106 H106 118.8 . . ?
C108 C107 C112 119.2(7) . . ?
C108 C107 C106 123.3(7) . . ?
C112 C107 C106 117.5(7) . . ?
C109 C108 C107 120.2(7) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 121.0(7) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
C111 C110 C109 120.8(6) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C112 117.3(6) . . ?
C110 C111 Pd1 129.4(5) . . ?
C112 C111 Pd1 112.8(5) . . ?
C107 C112 C113 119.5(6) . . ?
C107 C112 C111 121.3(6) . . ?
C113 C112 C111 119.1(6) . . ?
N10 C113 C104 122.6(6) . . ?
N10 C113 C112 115.9(6) . . ?
C104 C113 C112 121.5(6) . . ?
N20 C201 C202 119.6(6) . . ?
N20 C201 H201 120.2 . . ?
C202 C201 H201 120.2 . . ?
C203 C202 C201 121.2(6) . . ?
C203 C202 H202 119.4 . . ?
C201 C202 H202 119.4 . . ?
C202 C203 C204 119.8(6) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C213 C204 C203 117.1(6) . . ?
C213 C204 C205 117.6(6) . . ?
C203 C204 C205 125.3(6) . . ?
C206 C205 C204 120.6(6) . . ?
C206 C205 H205 119.7 . . ?
C204 C205 H205 119.7 . . ?
C205 C206 C207 122.4(6) . . ?
C205 C206 H206 118.8 . . ?
C207 C206 H206 118.8 . . ?
C212 C207 C208 117.4(6) . . ?
C212 C207 C206 117.9(6) . . ?
C208 C207 C206 124.6(6) . . ?
C209 C208 C207 119.7(6) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C208 C209 C210 121.9(6) . . ?
C208 C209 H209 119.1 . . ?
C210 C209 H209 119.1 . . ?
C211 C210 C209 120.1(6) . . ?
C211 C210 H210 120.0 . . ?
C209 C210 H210 120.0 . . ?
C210 C211 C212 117.3(5) . . ?
C210 C211 Pd2 130.4(5) . . ?
C212 C211 Pd2 111.9(4) . . ?
C211 C212 C207 123.6(6) . . ?
C211 C212 C213 117.4(5) . . ?
C207 C212 C213 119.0(6) . . ?
N20 C213 C204 122.6(6) . . ?
N20 C213 C212 115.0(5) . . ?
C204 C213 C212 122.4(6) . . ?
C3S O1S C1S 110.2(9) . . ?
O1S C1S C2S 107.9(9) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 105.6(10) . . ?
O1S C3S H3SA 110.6 . . ?
C4S C3S H3SA 110.6 . . ?
O1S C3S H3SB 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C12 -125.9(5) . . . . ?
C21 P1 C11 C12 123.1(5) . . . . ?
Pd1 P1 C11 C12 6.2(5) . . . . ?
C19 N11 C12 C11 166.8(6) . . . . ?
Pd1 N11 C12 C11 -18.4(7) . . . . ?
C19 N11 C12 C13 -10.1(9) . . . . ?
Pd1 N11 C12 C13 164.8(5) . . . . ?
P1 C11 C12 N11 7.4(8) . . . . ?
P1 C11 C12 C13 -175.8(5) . . . . ?
N11 C12 C13 C14 0.9(10) . . . . ?
C11 C12 C13 C14 -175.9(6) . . . . ?
C12 C13 C14 C15 5.9(10) . . . . ?
C13 C14 C15 C16 171.7(6) . . . . ?
C13 C14 C15 C19 -3.8(9) . . . . ?
C19 C15 C16 C17 4.0(9) . . . . ?
C14 C15 C16 C17 -171.4(6) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
Pd2 O1 C18 N12 52.1(6) 4 . . . ?
Pd2 O1 C18 C17 -127.3(5) 4 . . . ?
C19 N12 C18 O1 -172.6(5) . . . . ?
Pd2 N12 C18 O1 -9.3(7) . . . . ?
C19 N12 C18 C17 6.9(8) . . . . ?
Pd2 N12 C18 C17 170.1(4) . . . . ?
C16 C17 C18 O1 172.5(6) . . . . ?
C16 C17 C18 N12 -7.0(9) . . . . ?
C12 N11 C19 N12 -164.5(5) . . . . ?
Pd1 N11 C19 N12 21.3(7) . . . . ?
C12 N11 C19 C15 12.4(9) . . . . ?
Pd1 N11 C19 C15 -161.7(4) . . . . ?
C18 N12 C19 N11 175.7(5) . . . . ?
Pd2 N12 C19 N11 13.2(7) . . . . ?
C18 N12 C19 C15 -1.4(8) . . . . ?
Pd2 N12 C19 C15 -163.8(4) . . . . ?
C16 C15 C19 N11 178.9(5) . . . . ?
C14 C15 C19 N11 -5.4(9) . . . . ?
C16 C15 C19 N12 -4.1(8) . . . . ?
C14 C15 C19 N12 171.5(5) . . . . ?
C11 P1 C21 C23 175.8(5) . . . . ?
C31 P1 C21 C23 61.4(6) . . . . ?
Pd1 P1 C21 C23 -76.6(5) . . . . ?
C11 P1 C21 C22 -59.7(6) . . . . ?
C31 P1 C21 C22 -174.1(5) . . . . ?
Pd1 P1 C21 C22 47.9(6) . . . . ?
C11 P1 C31 C33 -50.0(5) . . . . ?
C21 P1 C31 C33 61.6(5) . . . . ?
Pd1 P1 C31 C33 -167.1(4) . . . . ?
C11 P1 C31 C32 73.5(6) . . . . ?
C21 P1 C31 C32 -174.9(5) . . . . ?
Pd1 P1 C31 C32 -43.7(6) . . . . ?
C113 N10 C101 C102 1.6(9) . . . . ?
Pd1 N10 C101 C102 174.4(5) . . . . ?
N10 C101 C102 C103 1.5(11) . . . . ?
C101 C102 C103 C104 -3.1(10) . . . . ?
C102 C103 C104 C113 1.7(10) . . . . ?
C102 C103 C104 C105 -179.5(7) . . . . ?
C113 C104 C105 C106 -2.0(11) . . . . ?
C103 C104 C105 C106 179.1(7) . . . . ?
C104 C105 C106 C107 1.6(12) . . . . ?
C105 C106 C107 C108 178.8(7) . . . . ?
C105 C106 C107 C112 -2.3(11) . . . . ?
C112 C107 C108 C109 0.9(10) . . . . ?
C106 C107 C108 C109 179.8(7) . . . . ?
C107 C108 C109 C110 -2.3(11) . . . . ?
C108 C109 C110 C111 0.2(10) . . . . ?
C109 C110 C111 C112 3.0(9) . . . . ?
C109 C110 C111 Pd1 174.3(5) . . . . ?
C108 C107 C112 C113 -177.7(6) . . . . ?
C106 C107 C112 C113 3.3(9) . . . . ?
C108 C107 C112 C111 2.4(10) . . . . ?
C106 C107 C112 C111 -176.6(6) . . . . ?
C110 C111 C112 C107 -4.3(9) . . . . ?
Pd1 C111 C112 C107 -177.0(5) . . . . ?
C110 C111 C112 C113 175.8(6) . . . . ?
Pd1 C111 C112 C113 3.1(7) . . . . ?
C101 N10 C113 C104 -3.2(9) . . . . ?
Pd1 N10 C113 C104 -177.4(5) . . . . ?
C101 N10 C113 C112 176.3(5) . . . . ?
Pd1 N10 C113 C112 2.1(6) . . . . ?
C103 C104 C113 N10 1.6(10) . . . . ?
C105 C104 C113 N10 -177.3(6) . . . . ?
C103 C104 C113 C112 -177.9(6) . . . . ?
C105 C104 C113 C112 3.2(10) . . . . ?
C107 C112 C113 N10 176.6(6) . . . . ?
C111 C112 C113 N10 -3.5(8) . . . . ?
C107 C112 C113 C104 -4.0(9) . . . . ?
C111 C112 C113 C104 175.9(6) . . . . ?
C213 N20 C201 C202 2.0(8) . . . . ?
Pd2 N20 C201 C202 176.7(4) . . . . ?
N20 C201 C202 C203 -1.0(9) . . . . ?
C201 C202 C203 C204 -0.4(10) . . . . ?
C202 C203 C204 C213 0.8(9) . . . . ?
C202 C203 C204 C205 -177.5(6) . . . . ?
C213 C204 C205 C206 -0.1(9) . . . . ?
C203 C204 C205 C206 178.2(6) . . . . ?
C204 C205 C206 C207 1.0(10) . . . . ?
C205 C206 C207 C212 -0.5(10) . . . . ?
C205 C206 C207 C208 -178.5(6) . . . . ?
C212 C207 C208 C209 -1.5(9) . . . . ?
C206 C207 C208 C209 176.5(6) . . . . ?
C207 C208 C209 C210 0.6(9) . . . . ?
C208 C209 C210 C211 1.8(9) . . . . ?
C209 C210 C211 C212 -3.1(8) . . . . ?
C209 C210 C211 Pd2 -174.8(4) . . . . ?
C210 C211 C212 C207 2.2(9) . . . . ?
Pd2 C211 C212 C207 175.4(5) . . . . ?
C210 C211 C212 C213 -175.0(5) . . . . ?
Pd2 C211 C212 C213 -1.8(6) . . . . ?
C208 C207 C212 C211 0.1(9) . . . . ?
C206 C207 C212 C211 -178.1(6) . . . . ?
C208 C207 C212 C213 177.3(5) . . . . ?
C206 C207 C212 C213 -0.9(8) . . . . ?
C201 N20 C213 C204 -1.6(8) . . . . ?
Pd2 N20 C213 C204 -177.0(4) . . . . ?
C201 N20 C213 C212 178.4(5) . . . . ?
Pd2 N20 C213 C212 2.9(6) . . . . ?
C203 C204 C213 N20 0.2(9) . . . . ?
C205 C204 C213 N20 178.6(5) . . . . ?
C203 C204 C213 C212 -179.7(5) . . . . ?
C205 C204 C213 C212 -1.3(9) . . . . ?
C211 C212 C213 N20 -0.8(8) . . . . ?
C207 C212 C213 N20 -178.1(5) . . . . ?
C211 C212 C213 C204 179.2(5) . . . . ?
C207 C212 C213 C204 1.8(9) . . . . ?
C3S O1S C1S C2S -164.8(10) . . . . ?
C1S O1S C3S C4S 172.7(10) . . . . ?

_refine_diff_density_max         2.346
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.173


