# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_AR11
_database_code_depnum_ccdc_archive 'CCDC 2441623'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-04-06 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 As O3 P Pd, 0.5(C H Cl3)'
_chemical_formula_sum            'C36.50 H30.50 As Cl1.50 O3 P Pd'
_chemical_formula_weight         782.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.2253 1.5968 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   38.767(8)
_cell_length_b                   9.041(2)
_cell_length_c                   18.570(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90
_cell_volume                     6405(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12260
_cell_measurement_theta_min      0.931
_cell_measurement_theta_max      27.113

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.251
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72954
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.931
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21164
_reflns_number_gt                8556
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq and Ufactors=1.5Ueq for hydroxyl groups. Anisotropic
thermal motion modeling has been applied to all atoms. Geometric and
thermal restrains (SAME, SADI, SIMU) have been used for disorderd
fragments.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+6.1999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21164
_refine_ls_number_parameters     792
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2656
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.025
_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
C1A_S:1 C 0.2214(5) 0.3337(12) 0.543(2) 0.241(7) Uani 0.598(7) 1 d D U P A 1
H1A_S:1 H 0.233297 0.311043 0.594244 0.289 Uiso 0.598(7) 1 calc R U P A 1
Cl1A_S:1 Cl 0.2362(3) 0.2081(8) 0.4884(5) 0.226(6) Uani 0.598(7) 1 d D . P A 1
Cl2A_S:1 Cl 0.23261(16) 0.5084(6) 0.5255(5) 0.164(3) Uani 0.598(7) 1 d D . P A
1
Cl3A_S:1 Cl 0.17786(13) 0.3154(6) 0.5419(4) 0.135(3) Uani 0.598(7) 1 d D . P A
1
C1B_S:1 C 0.2157(6) 0.296(3) 0.532(2) 0.249(7) Uani 0.402(7) 1 d D U P A 2
H1B_S:1 H 0.219150 0.266709 0.584283 0.299 Uiso 0.402(7) 1 calc R U P A 2
Cl2B_S:1 Cl 0.1929(4) 0.1568(16) 0.4829(12) 0.255(8) Uani 0.402(7) 1 d D U P A
2
Cl1B_S:1 Cl 0.2553(3) 0.3199(15) 0.5115(13) 0.262(7) Uani 0.402(7) 1 d D U P A
2
Cl3B_S:1 Cl 0.1898(5) 0.4462(19) 0.5229(14) 0.290(8) Uani 0.402(7) 1 d D U P A
2
Pd_A:1 Pd 0.36529(2) 0.64962(6) 0.79322(3) 0.06015(18) Uani 1 1 d D . . . .
O4_A:2 O 0.3008(2) 0.4046(8) 0.6844(4) 0.107(2) Uani 1 1 d . . . . .
C4_A:2 C 0.3254(3) 0.4934(11) 0.6813(6) 0.085(3) Uani 1 1 d . . . . .
C4A_A:2 C 0.3579(3) 0.4416(10) 0.6569(5) 0.078(2) Uani 1 1 d . . . . .
C6_A:2 C 0.3934(4) 0.2383(13) 0.6271(6) 0.114(4) Uani 1 1 d . . . . .
H6_A:2 H 0.397071 0.135100 0.622453 0.137 Uiso 1 1 calc R U . B 1
C7_A:2 C 0.4181(4) 0.3376(15) 0.6156(6) 0.111(4) Uani 1 1 d . . . . .
H7_A:2 H 0.439198 0.301288 0.602767 0.134 Uiso 1 1 calc R U . C 1
C8A_A:2 C 0.3830(3) 0.5404(10) 0.6444(5) 0.078(2) Uani 1 1 d . . . . .
C1_A:2 C 0.3783(2) 0.7029(10) 0.6549(5) 0.077(2) Uani 1 1 d . . . . .
O1_A:2 O 0.39986(18) 0.7921(8) 0.6362(4) 0.0922(18) Uani 1 1 d . . . . .
C2_A:2 C 0.3496(2) 0.7489(9) 0.6872(5) 0.075(2) Uani 1 1 d . . . . .
H2_A:2 H 0.347577 0.849595 0.700464 0.090 Uiso 1 1 calc R U . . .
C3_A:2 C 0.3240(2) 0.6462(9) 0.6998(5) 0.075(2) Uani 1 1 d . . . . .
H3_A:2 H 0.305013 0.680007 0.721529 0.089 Uiso 1 1 calc R U . . .
C8O_A:2 C 0.4142(3) 0.4903(15) 0.6217(6) 0.103(3) Uani 0.242(17) 1 d D . P D 2
OA_A:2 O 0.4376(7) 0.591(3) 0.613(2) 0.125(15) Uani 0.242(17) 1 d D . P D 2
HA_A:2 H 0.429669 0.675589 0.618648 0.187 Uiso 0.242(17) 1 calc R U P D 2
C8H_A:2 C 0.4142(3) 0.4903(15) 0.6217(6) 0.103(3) Uani 0.758(17) 1 d . . P D 1
H8H_A:2 H 0.431449 0.557533 0.611215 0.124 Uiso 0.758(17) 1 calc R U P D 1
C5H_A:2 C 0.3627(3) 0.2913(12) 0.6458(6) 0.099(3) Uani 0.242(17) 1 d . . P D 2
H5H_A:2 H 0.344515 0.223783 0.651113 0.119 Uiso 0.242(17) 1 calc R U P D 2
C5O_A:2 C 0.3627(3) 0.2913(12) 0.6458(6) 0.099(3) Uani 0.758(17) 1 d D . P D 1
OB_A:2 O 0.3388(3) 0.1926(11) 0.6537(5) 0.112(4) Uani 0.758(17) 1 d D . P D 1
HB_A:2 H 0.321176 0.235398 0.664545 0.168 Uiso 0.758(17) 1 calc R U P D 1
P1_A:3 P 0.35334(17) 0.5164(6) 0.8935(3) 0.069(4) Uani 0.599(5) 1 d D . P E 1
C1A_A:3 C 0.39255(17) 0.5411(8) 0.9702(4) 0.0631(18) Uani 0.599(5) 1 d D . P E
1
H1A_A:3 H 0.384842 0.531622 1.017986 0.076 Uiso 0.599(5) 1 calc R U P E 1
H1B_A:3 H 0.409939 0.462278 0.966935 0.076 Uiso 0.599(5) 1 calc R U P E 1
As1_A:3 As 0.35346(7) 0.5161(3) 0.8931(2) 0.0602(18) Uani 0.401(5) 1 d D . P E
2
C1B_A:3 C 0.39255(17) 0.5411(8) 0.9702(4) 0.0631(18) Uani 0.401(5) 1 d D . P E
2
H1C_A:3 H 0.384714 0.531839 1.017865 0.076 Uiso 0.401(5) 1 calc R U P E 2
H1D_A:3 H 0.409973 0.462274 0.967216 0.076 Uiso 0.401(5) 1 calc R U P E 2
C11_A:3 C 0.31411(10) 0.5854(5) 0.9273(3) 0.067(2) Uani 1 1 d DG . . . .
C12_A:3 C 0.31578(11) 0.6678(6) 0.9910(3) 0.087(3) Uani 1 1 d G . . E .
H12_A:3 H 0.337850 0.689068 1.020515 0.104 Uiso 1 1 calc R U . . .
C13_A:3 C 0.28515(15) 0.7192(6) 1.0115(3) 0.107(3) Uani 1 1 d G . . E .
H13_A:3 H 0.286284 0.775456 1.055084 0.128 Uiso 1 1 calc R U . . .
C14_A:3 C 0.25285(11) 0.6881(7) 0.9683(4) 0.099(3) Uani 1 1 d G . . E .
H14_A:3 H 0.231913 0.723155 0.982376 0.119 Uiso 1 1 calc R U . . .
C15_A:3 C 0.25118(10) 0.6057(7) 0.9046(3) 0.087(3) Uani 1 1 d G . . E .
H15_A:3 H 0.229106 0.584465 0.875097 0.104 Uiso 1 1 calc R U . . .
C16_A:3 C 0.28181(13) 0.5544(5) 0.8841(2) 0.073(2) Uani 1 1 d G . . E .
H16_A:3 H 0.280671 0.498075 0.840526 0.088 Uiso 1 1 calc R U . . .
C17_A:3 C 0.34701(13) 0.3132(3) 0.8956(3) 0.0646(19) Uani 1 1 d DG . . . .
C18_A:3 C 0.35647(13) 0.2276(5) 0.8401(3) 0.076(2) Uani 1 1 d G . . E .
H18_A:3 H 0.365349 0.273534 0.801178 0.091 Uiso 1 1 calc R U . . .
C19_A:3 C 0.35296(15) 0.0746(5) 0.8416(3) 0.092(3) Uani 1 1 d G . . E .
H19_A:3 H 0.359432 0.016098 0.803635 0.110 Uiso 1 1 calc R U . . .
C20_A:3 C 0.33997(15) 0.0074(3) 0.8985(4) 0.095(3) Uani 1 1 d G . . E .
H20_A:3 H 0.337573 -0.097123 0.899541 0.114 Uiso 1 1 calc R U . . .
C21_A:3 C 0.33051(14) 0.0931(5) 0.9541(3) 0.085(3) Uani 1 1 d G . . E .
H21_A:3 H 0.321631 0.047090 0.992991 0.102 Uiso 1 1 calc R U . . .
C22_A:3 C 0.33402(14) 0.2460(5) 0.9526(3) 0.075(2) Uani 1 1 d G . . E .
H22_A:3 H 0.327548 0.304526 0.990536 0.090 Uiso 1 1 calc R U . . .
P2_A:3 P 0.41710(19) 0.7290(7) 0.8684(4) 0.111(8) Uani 0.401(5) 1 d D . P E 1
C6A_A:3 C 0.4094(2) 0.6898(8) 0.9654(3) 0.0648(19) Uani 0.401(5) 1 d D . P E 1
H6A_A:3 H 0.432049 0.692810 0.999775 0.078 Uiso 0.401(5) 1 calc R U P E 1
H6B_A:3 H 0.394077 0.767619 0.980224 0.078 Uiso 0.401(5) 1 calc R U P E 1
As2_A:3 As 0.41645(3) 0.73145(13) 0.86905(11) 0.0529(7) Uani 0.599(5) 1 d D . P
E 2
C6B_A:3 C 0.4094(2) 0.6898(8) 0.9654(3) 0.0648(19) Uani 0.599(5) 1 d D . P E 2
H6C_A:3 H 0.432221 0.692082 0.999213 0.078 Uiso 0.599(5) 1 calc R U P E 2
H6D_A:3 H 0.394267 0.767314 0.981150 0.078 Uiso 0.599(5) 1 calc R U P E 2
C23_A:3 C 0.43291(13) 0.9267(4) 0.8756(3) 0.066(2) Uani 1 1 d DG . . . .
C24_A:3 C 0.44459(17) 0.9945(5) 0.9427(3) 0.102(3) Uani 1 1 d G . . E .
H24_A:3 H 0.444575 0.941383 0.986799 0.123 Uiso 1 1 calc R U . . .
C25_A:3 C 0.45630(17) 1.1401(5) 0.9452(3) 0.120(4) Uani 1 1 d G . . E .
H25_A:3 H 0.464284 1.186397 0.991040 0.144 Uiso 1 1 calc R U . . .
C26_A:3 C 0.45632(15) 1.2178(4) 0.8806(3) 0.099(3) Uani 1 1 d G . . E .
H26_A:3 H 0.464323 1.317260 0.882339 0.119 Uiso 1 1 calc R U . . .
C27_A:3 C 0.44464(16) 1.1500(4) 0.8135(3) 0.097(3) Uani 1 1 d G . . E .
H27_A:3 H 0.444654 1.203109 0.769396 0.116 Uiso 1 1 calc R U . . .
C28_A:3 C 0.43293(15) 1.0044(4) 0.8110(3) 0.079(2) Uani 1 1 d G . . E .
H28_A:3 H 0.424944 0.958095 0.765154 0.095 Uiso 1 1 calc R U . . .
C29_A:3 C 0.45845(10) 0.6298(5) 0.8603(3) 0.0626(18) Uani 1 1 d DG . . . .
C30_A:3 C 0.48657(12) 0.6190(6) 0.9181(2) 0.070(2) Uani 1 1 d G . . E .
H30_A:3 H 0.484900 0.660429 0.964351 0.084 Uiso 1 1 calc R U . . .
C31_A:3 C 0.51714(10) 0.5477(6) 0.9081(3) 0.075(2) Uani 1 1 d G . . E .
H31_A:3 H 0.536357 0.540317 0.947633 0.090 Uiso 1 1 calc R U . . .
C32_A:3 C 0.51959(11) 0.4871(6) 0.8404(4) 0.083(3) Uani 1 1 d G . . E .
H32_A:3 H 0.540478 0.438355 0.833656 0.099 Uiso 1 1 calc R U . . .
C33_A:3 C 0.49147(15) 0.4979(7) 0.7827(3) 0.091(3) Uani 1 1 d G . . E .
H33_A:3 H 0.493142 0.456505 0.736396 0.109 Uiso 1 1 calc R U . . .
C34_A:3 C 0.46090(12) 0.5692(7) 0.7926(3) 0.086(3) Uani 1 1 d G . . E .
H34_A:3 H 0.441685 0.576618 0.753112 0.103 Uiso 1 1 calc R U . . .
Pd_B:1 Pd 0.13059(2) 0.88698(6) 0.76284(4) 0.0662(2) Uani 1 1 d D . . . .
O4_B:2 O 0.16541(17) 0.6446(9) 0.9176(4) 0.104(2) Uani 1 1 d . . . . .
C4_B:2 C 0.1403(2) 0.7278(12) 0.8927(6) 0.085(3) Uani 1 1 d . . . . .
C4A_B:2 C 0.1046(2) 0.6654(11) 0.8772(6) 0.085(3) Uani 1 1 d . . . . .
C6_B:2 C 0.0656(3) 0.4566(14) 0.8640(7) 0.103(3) Uani 1 1 d . . . . .
H6_B:2 H 0.062042 0.352611 0.862412 0.124 Uiso 1 1 calc R U . F 1
C7_B:2 C 0.0375(3) 0.5527(13) 0.8488(6) 0.096(3) Uani 1 1 d . . . . .
H7_B:2 H 0.014502 0.512726 0.839858 0.115 Uiso 1 1 calc R U . G 1
C8A_B:2 C 0.0762(2) 0.7600(11) 0.8586(6) 0.089(3) Uani 1 1 d . . . . .
C1_B:2 C 0.0812(2) 0.9231(11) 0.8533(6) 0.090(3) Uani 1 1 d . . . . .
O1_B:2 O 0.05543(18) 1.0104(8) 0.8448(5) 0.108(2) Uani 1 1 d . . . . .
C2_B:2 C 0.1163(3) 0.9770(12) 0.8614(6) 0.093(3) Uani 1 1 d . . . . .
H2_B:2 H 0.120273 1.079027 0.853825 0.111 Uiso 1 1 calc R U . . .
C3_B:2 C 0.1452(2) 0.8805(11) 0.8807(6) 0.086(3) Uani 1 1 d . . . . .
H3_B:2 H 0.168350 0.918793 0.885603 0.103 Uiso 1 1 calc R U . . .
C8O_B:2 C 0.0413(3) 0.6991(13) 0.8462(6) 0.090(3) Uani 0.330(16) 1 d D . P H 2
OA_B:2 O 0.0153(6) 0.792(3) 0.8258(17) 0.168(15) Uani 0.330(16) 1 d D . P H 2
HA_B:2 H 0.023146 0.879115 0.827563 0.252 Uiso 0.330(16) 1 calc R U P H 2
C8H_B:2 C 0.0413(3) 0.6991(13) 0.8462(6) 0.090(3) Uani 0.670(16) 1 d . . P H 1
H8H_B:2 H 0.021433 0.761976 0.836303 0.107 Uiso 0.670(16) 1 calc R U P H 1
C5H_B:2 C 0.0990(2) 0.5147(11) 0.8815(6) 0.087(3) Uani 0.330(16) 1 d . . P H 2
H5H_B:2 H 0.118321 0.450442 0.896588 0.105 Uiso 0.330(16) 1 calc R U P H 2
C5O_B:2 C 0.0990(2) 0.5147(11) 0.8815(6) 0.087(3) Uani 0.670(16) 1 d D . P H 1
OB_B:2 O 0.1243(2) 0.4152(11) 0.8985(5) 0.089(4) Uani 0.670(16) 1 d D . P H 1
HB_B:2 H 0.143767 0.458457 0.907972 0.134 Uiso 0.670(16) 1 calc R U P H 1
P1_B:3 P 0.16719(14) 0.7574(6) 0.6982(4) 0.079(5) Uani 0.610(4) 1 d D . P I 1
C1A_B:3 C 0.14655(18) 0.7573(8) 0.5985(3) 0.070(2) Uani 0.610(4) 1 d D . P I 1
H1A_B:3 H 0.164614 0.737543 0.568136 0.084 Uiso 0.610(4) 1 calc R U P I 1
H1B_B:3 H 0.128578 0.678525 0.588853 0.084 Uiso 0.610(4) 1 calc R U P I 1
As1_B:3 As 0.16695(9) 0.7555(3) 0.69914(16) 0.0531(17) Uani 0.390(4) 1 d D . P
I 2
C1B_B:3 C 0.14655(18) 0.7573(8) 0.5985(3) 0.070(2) Uani 0.390(4) 1 d D . P I 2
H1C_B:3 H 0.164787 0.738141 0.568486 0.084 Uiso 0.390(4) 1 calc R U P I 2
H1D_B:3 H 0.128614 0.678493 0.588208 0.084 Uiso 0.390(4) 1 calc R U P I 2
C11_B:3 C 0.21000(9) 0.8525(5) 0.7044(3) 0.064(2) Uani 1 1 d DG . . . .
C12_B:3 C 0.22349(12) 0.9031(5) 0.6445(3) 0.076(2) Uani 1 1 d G . . I .
H12_B:3 H 0.211219 0.884664 0.596287 0.091 Uiso 1 1 calc R U . . .
C13_B:3 C 0.25492(13) 0.9808(5) 0.6549(3) 0.100(4) Uani 1 1 d G . . I .
H13_B:3 H 0.264140 1.015479 0.613925 0.120 Uiso 1 1 calc R U . . .
C14_B:3 C 0.27287(10) 1.0079(5) 0.7254(4) 0.091(3) Uani 1 1 d G . . I .
H14_B:3 H 0.294355 1.060992 0.732562 0.109 Uiso 1 1 calc R U . . .
C15_B:3 C 0.25938(13) 0.9572(5) 0.7854(3) 0.086(3) Uani 1 1 d G . . I .
H15_B:3 H 0.271649 0.975690 0.833563 0.103 Uiso 1 1 calc R U . . .
C16_B:3 C 0.22795(13) 0.8795(5) 0.7749(3) 0.075(2) Uani 1 1 d G . . I .
H16_B:3 H 0.218729 0.844874 0.815926 0.090 Uiso 1 1 calc R U . . .
C17_B:3 C 0.17936(12) 0.5599(4) 0.7194(4) 0.0644(19) Uani 1 1 d DG . . . .
C18_B:3 C 0.15361(10) 0.4667(5) 0.7371(4) 0.081(2) Uani 1 1 d G . . I .
H18_B:3 H 0.130947 0.504500 0.739221 0.097 Uiso 1 1 calc R U . . .
C19_B:3 C 0.16102(14) 0.3181(5) 0.7517(4) 0.093(3) Uani 1 1 d G . . I .
H19_B:3 H 0.143421 0.254433 0.763843 0.111 Uiso 1 1 calc R U . . .
C20_B:3 C 0.19418(16) 0.2628(4) 0.7486(4) 0.107(4) Uani 1 1 d G . . I .
H20_B:3 H 0.199241 0.161309 0.758640 0.129 Uiso 1 1 calc R U . . .
C21_B:3 C 0.21993(12) 0.3561(5) 0.7309(4) 0.098(3) Uani 1 1 d G . . I .
H21_B:3 H 0.242589 0.318250 0.728817 0.117 Uiso 1 1 calc R U . . .
C22_B:3 C 0.21252(11) 0.5046(5) 0.7163(4) 0.080(3) Uani 1 1 d G . . I .
H22_B:3 H 0.230116 0.568318 0.704195 0.096 Uiso 1 1 calc R U . . .
P2_B:3 P 0.10067(17) 0.9617(6) 0.6484(3) 0.033(3) Uani 0.390(4) 1 d D . P I 1
C6A_B:3 C 0.1296(2) 0.9084(8) 0.5787(4) 0.071(2) Uani 0.390(4) 1 d D . P I 1
H6A_B:3 H 0.115221 0.904361 0.529004 0.085 Uiso 0.390(4) 1 calc R U P I 1
H6B_B:3 H 0.148084 0.984020 0.578610 0.085 Uiso 0.390(4) 1 calc R U P I 1
As2_B:3 As 0.10123(6) 0.9649(2) 0.64696(15) 0.0739(13) Uani 0.610(4) 1 d D . P
I 2
C6B_B:3 C 0.1296(2) 0.9084(8) 0.5787(4) 0.071(2) Uani 0.610(4) 1 d D . P I 2
H6C_B:3 H 0.115136 0.903775 0.529104 0.085 Uiso 0.610(4) 1 calc R U P I 2
H6D_B:3 H 0.148154 0.983455 0.578001 0.085 Uiso 0.610(4) 1 calc R U P I 2
C23_B:3 C 0.08918(11) 1.1609(3) 0.6222(3) 0.0628(19) Uani 1 1 d DG . . . .
C24_B:3 C 0.09801(13) 1.2300(4) 0.5611(3) 0.075(2) Uani 1 1 d G . . I .
H24_B:3 H 0.110796 1.177502 0.530160 0.090 Uiso 1 1 calc R U . . .
C25_B:3 C 0.08813(14) 1.3759(4) 0.5453(3) 0.081(2) Uani 1 1 d G . . I .
H25_B:3 H 0.094161 1.423061 0.503539 0.098 Uiso 1 1 calc R U . . .
C26_B:3 C 0.06941(13) 1.4526(3) 0.5906(3) 0.081(3) Uani 1 1 d G . . I .
H26_B:3 H 0.062661 1.552336 0.579745 0.097 Uiso 1 1 calc R U . . .
C27_B:3 C 0.06058(13) 1.3836(4) 0.6516(3) 0.083(3) Uani 1 1 d G . . I .
H27_B:3 H 0.047796 1.436052 0.682571 0.100 Uiso 1 1 calc R U . . .
C28_B:3 C 0.07047(13) 1.2377(4) 0.6674(3) 0.077(2) Uani 1 1 d G . . I .
H28_B:3 H 0.064431 1.190491 0.709193 0.092 Uiso 1 1 calc R U . . .
C29_B:3 C 0.05843(9) 0.8636(5) 0.6143(3) 0.0633(19) Uani 1 1 d DG . . . .
C30_B:3 C 0.04191(13) 0.8655(5) 0.5414(3) 0.073(2) Uani 1 1 d G . . I .
H30_B:3 H 0.052168 0.917833 0.506171 0.088 Uiso 1 1 calc R U . . .
C31_B:3 C 0.01039(13) 0.7910(6) 0.5201(3) 0.086(3) Uani 1 1 d G . . I .
H31_B:3 H -0.000899 0.792305 0.470313 0.103 Uiso 1 1 calc R U . . .
C32_B:3 C -0.00462(10) 0.7145(6) 0.5717(3) 0.076(2) Uani 1 1 d G . . I .
H32_B:3 H -0.026162 0.663489 0.557106 0.092 Uiso 1 1 calc R U . . .
C33_B:3 C 0.01190(12) 0.7125(5) 0.6445(3) 0.081(3) Uani 1 1 d G . . I .
H33_B:3 H 0.001643 0.660199 0.679756 0.097 Uiso 1 1 calc R U . . .
C34_B:3 C 0.04342(12) 0.7871(6) 0.6658(2) 0.074(2) Uani 1 1 d G . . I .
H34_B:3 H 0.054710 0.785726 0.715615 0.089 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
C1A_S:1 Cl2A_S:1 1.686(12) . ?
C1A_S:1 Cl1A_S:1 1.690(13) . ?
C1A_S:1 Cl3A_S:1 1.691(12) . ?
C1A_S:1 H1A_S:1 1.0000 . ?
C1B_S:1 Cl1B_S:1 1.66(2) . ?
C1B_S:1 Cl3B_S:1 1.67(2) . ?
C1B_S:1 Cl2B_S:1 1.71(2) . ?
C1B_S:1 H1B_S:1 1.0000 . ?
Pd_A:1 C3_A:2 2.141(9) . ?
Pd_A:1 C2_A:2 2.150(8) . ?
Pd_A:1 As1_A:3 2.326(3) . ?
Pd_A:1 P1_A:3 2.333(5) . ?
Pd_A:1 As2_A:3 2.3386(18) . ?
Pd_A:1 P2_A:3 2.345(7) . ?
O4_A:2 C4_A:2 1.255(12) . ?
C4_A:2 C3_A:2 1.428(13) . ?
C4_A:2 C4A_A:2 1.488(13) . ?
C4A_A:2 C8A_A:2 1.372(13) . ?
C4A_A:2 C5O_A:2 1.392(13) . ?
C4A_A:2 C5H_A:2 1.392(13) . ?
C6_A:2 C7_A:2 1.358(17) . ?
C6_A:2 C5O_A:2 1.383(15) . ?
C6_A:2 C5H_A:2 1.383(15) . ?
C6_A:2 H6_A:2 0.9500 . ?
C7_A:2 C8H_A:2 1.396(16) . ?
C7_A:2 C8O_A:2 1.396(16) . ?
C7_A:2 H7_A:2 0.9500 . ?
C8A_A:2 C8H_A:2 1.422(14) . ?
C8A_A:2 C8O_A:2 1.422(14) . ?
C8A_A:2 C1_A:2 1.498(12) . ?
C1_A:2 O1_A:2 1.254(11) . ?
C1_A:2 C2_A:2 1.417(12) . ?
C2_A:2 C3_A:2 1.408(12) . ?
C2_A:2 H2_A:2 0.9500 . ?
C3_A:2 H3_A:2 0.9500 . ?
C8O_A:2 OA_A:2 1.318(12) . ?
OA_A:2 HA_A:2 0.8400 . ?
C8H_A:2 H8H_A:2 0.9500 . ?
C5H_A:2 H5H_A:2 0.9500 . ?
C5O_A:2 OB_A:2 1.313(10) . ?
OB_A:2 HB_A:2 0.8400 . ?
P1_A:3 C17_A:3 1.855(6) . ?
P1_A:3 C11_A:3 1.853(6) . ?
P1_A:3 C1A_A:3 1.901(8) . ?
C1A_A:3 C6A_A:3 1.504(10) . ?
C1A_A:3 H1A_A:3 0.9900 . ?
C1A_A:3 H1B_A:3 0.9900 . ?
As1_A:3 C17_A:3 1.853(4) . ?
As1_A:3 C11_A:3 1.862(4) . ?
As1_A:3 C1B_A:3 1.903(7) . ?
C1B_A:3 C6B_A:3 1.504(10) . ?
C1B_A:3 H1C_A:3 0.9900 . ?
C1B_A:3 H1D_A:3 0.9900 . ?
C11_A:3 C12_A:3 1.3900 . ?
C11_A:3 C16_A:3 1.3900 . ?
C12_A:3 C13_A:3 1.3900 . ?
C12_A:3 H12_A:3 0.9500 . ?
C13_A:3 C14_A:3 1.3900 . ?
C13_A:3 H13_A:3 0.9500 . ?
C14_A:3 C15_A:3 1.3900 . ?
C14_A:3 H14_A:3 0.9500 . ?
C15_A:3 C16_A:3 1.3900 . ?
C15_A:3 H15_A:3 0.9500 . ?
C16_A:3 H16_A:3 0.9500 . ?
C17_A:3 C18_A:3 1.3900 . ?
C17_A:3 C22_A:3 1.3900 . ?
C18_A:3 C19_A:3 1.3900 . ?
C18_A:3 H18_A:3 0.9500 . ?
C19_A:3 C20_A:3 1.3900 . ?
C19_A:3 H19_A:3 0.9500 . ?
C20_A:3 C21_A:3 1.3900 . ?
C20_A:3 H20_A:3 0.9500 . ?
C21_A:3 C22_A:3 1.3900 . ?
C21_A:3 H21_A:3 0.9500 . ?
C22_A:3 H22_A:3 0.9500 . ?
P2_A:3 C29_A:3 1.866(7) . ?
P2_A:3 C23_A:3 1.886(7) . ?
P2_A:3 C6A_A:3 1.912(9) . ?
C6A_A:3 H6A_A:3 0.9900 . ?
C6A_A:3 H6B_A:3 0.9900 . ?
As2_A:3 C23_A:3 1.874(3) . ?
As2_A:3 C6B_A:3 1.896(6) . ?
As2_A:3 C29_A:3 1.902(4) . ?
C6B_A:3 H6C_A:3 0.9900 . ?
C6B_A:3 H6D_A:3 0.9900 . ?
C23_A:3 C24_A:3 1.3900 . ?
C23_A:3 C28_A:3 1.3900 . ?
C24_A:3 C25_A:3 1.3900 . ?
C24_A:3 H24_A:3 0.9500 . ?
C25_A:3 C26_A:3 1.3900 . ?
C25_A:3 H25_A:3 0.9500 . ?
C26_A:3 C27_A:3 1.3900 . ?
C26_A:3 H26_A:3 0.9500 . ?
C27_A:3 C28_A:3 1.3900 . ?
C27_A:3 H27_A:3 0.9500 . ?
C28_A:3 H28_A:3 0.9500 . ?
C29_A:3 C30_A:3 1.3900 . ?
C29_A:3 C34_A:3 1.3900 . ?
C30_A:3 C31_A:3 1.3900 . ?
C30_A:3 H30_A:3 0.9500 . ?
C31_A:3 C32_A:3 1.3900 . ?
C31_A:3 H31_A:3 0.9500 . ?
C32_A:3 C33_A:3 1.3900 . ?
C32_A:3 H32_A:3 0.9500 . ?
C33_A:3 C34_A:3 1.3900 . ?
C33_A:3 H33_A:3 0.9500 . ?
C34_A:3 H34_A:3 0.9500 . ?
Pd_B:1 C3_B:2 2.161(10) . ?
Pd_B:1 C2_B:2 2.164(10) . ?
Pd_B:1 As1_B:3 2.322(4) . ?
Pd_B:1 P1_B:3 2.331(5) . ?
Pd_B:1 P2_B:3 2.333(5) . ?
Pd_B:1 As2_B:3 2.356(3) . ?
O4_B:2 C4_B:2 1.251(11) . ?
C4_B:2 C3_B:2 1.417(13) . ?
C4_B:2 C4A_B:2 1.473(13) . ?
C4A_B:2 C5O_B:2 1.385(13) . ?
C4A_B:2 C5H_B:2 1.385(13) . ?
C4A_B:2 C8A_B:2 1.389(13) . ?
C6_B:2 C5O_B:2 1.380(13) . ?
C6_B:2 C5H_B:2 1.380(13) . ?
C6_B:2 C7_B:2 1.383(15) . ?
C6_B:2 H6_B:2 0.9500 . ?
C7_B:2 C8H_B:2 1.333(14) . ?
C7_B:2 C8O_B:2 1.333(14) . ?
C7_B:2 H7_B:2 0.9500 . ?
C8A_B:2 C8H_B:2 1.439(13) . ?
C8A_B:2 C8O_B:2 1.439(13) . ?
C8A_B:2 C1_B:2 1.493(14) . ?
C1_B:2 O1_B:2 1.261(11) . ?
C1_B:2 C2_B:2 1.428(13) . ?
C2_B:2 C3_B:2 1.416(13) . ?
C2_B:2 H2_B:2 0.9500 . ?
C3_B:2 H3_B:2 0.9500 . ?
C8O_B:2 OA_B:2 1.318(11) . ?
OA_B:2 HA_B:2 0.8400 . ?
C8H_B:2 H8H_B:2 0.9500 . ?
C5H_B:2 H5H_B:2 0.9500 . ?
C5O_B:2 OB_B:2 1.327(10) . ?
OB_B:2 HB_B:2 0.8400 . ?
P1_B:3 C11_B:3 1.854(6) . ?
P1_B:3 C17_B:3 1.871(6) . ?
P1_B:3 C1A_B:3 1.881(8) . ?
C1A_B:3 C6A_B:3 1.532(10) . ?
C1A_B:3 H1A_B:3 0.9900 . ?
C1A_B:3 H1B_B:3 0.9900 . ?
As1_B:3 C17_B:3 1.853(4) . ?
As1_B:3 C11_B:3 1.872(4) . ?
As1_B:3 C1B_B:3 1.896(7) . ?
C1B_B:3 C6B_B:3 1.532(10) . ?
C1B_B:3 H1C_B:3 0.9900 . ?
C1B_B:3 H1D_B:3 0.9901 . ?
C11_B:3 C12_B:3 1.3900 . ?
C11_B:3 C16_B:3 1.3900 . ?
C12_B:3 C13_B:3 1.3900 . ?
C12_B:3 H12_B:3 0.9500 . ?
C13_B:3 C14_B:3 1.3900 . ?
C13_B:3 H13_B:3 0.9500 . ?
C14_B:3 C15_B:3 1.3900 . ?
C14_B:3 H14_B:3 0.9500 . ?
C15_B:3 C16_B:3 1.3900 . ?
C15_B:3 H15_B:3 0.9500 . ?
C16_B:3 H16_B:3 0.9500 . ?
C17_B:3 C18_B:3 1.3900 . ?
C17_B:3 C22_B:3 1.3900 . ?
C18_B:3 C19_B:3 1.3900 . ?
C18_B:3 H18_B:3 0.9500 . ?
C19_B:3 C20_B:3 1.3900 . ?
C19_B:3 H19_B:3 0.9500 . ?
C20_B:3 C21_B:3 1.3900 . ?
C20_B:3 H20_B:3 0.9500 . ?
C21_B:3 C22_B:3 1.3900 . ?
C21_B:3 H21_B:3 0.9500 . ?
C22_B:3 H22_B:3 0.9500 . ?
P2_B:3 C29_B:3 1.871(6) . ?
P2_B:3 C23_B:3 1.898(6) . ?
P2_B:3 C6A_B:3 1.920(8) . ?
C6A_B:3 H6A_B:3 0.9900 . ?
C6A_B:3 H6B_B:3 0.9900 . ?
As2_B:3 C23_B:3 1.869(4) . ?
As2_B:3 C6B_B:3 1.891(7) . ?
As2_B:3 C29_B:3 1.898(4) . ?
C6B_B:3 H6C_B:3 0.9900 . ?
C6B_B:3 H6D_B:3 0.9900 . ?
C23_B:3 C24_B:3 1.3900 . ?
C23_B:3 C28_B:3 1.3900 . ?
C24_B:3 C25_B:3 1.3900 . ?
C24_B:3 H24_B:3 0.9500 . ?
C25_B:3 C26_B:3 1.3900 . ?
C25_B:3 H25_B:3 0.9500 . ?
C26_B:3 C27_B:3 1.3900 . ?
C26_B:3 H26_B:3 0.9500 . ?
C27_B:3 C28_B:3 1.3900 . ?
C27_B:3 H27_B:3 0.9500 . ?
C28_B:3 H28_B:3 0.9500 . ?
C29_B:3 C30_B:3 1.3900 . ?
C29_B:3 C34_B:3 1.3900 . ?
C30_B:3 C31_B:3 1.3900 . ?
C30_B:3 H30_B:3 0.9500 . ?
C31_B:3 C32_B:3 1.3900 . ?
C31_B:3 H31_B:3 0.9500 . ?
C32_B:3 C33_B:3 1.3900 . ?
C32_B:3 H32_B:3 0.9500 . ?
C33_B:3 C34_B:3 1.3900 . ?
C33_B:3 H33_B:3 0.9500 . ?
C34_B:3 H34_B:3 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
Cl2A_S:1 C1A_S:1 Cl1A_S:1 112.7(12) . . ?
Cl2A_S:1 C1A_S:1 Cl3A_S:1 112.4(12) . . ?
Cl1A_S:1 C1A_S:1 Cl3A_S:1 111.7(12) . . ?
Cl2A_S:1 C1A_S:1 H1A_S:1 106.5 . . ?
Cl1A_S:1 C1A_S:1 H1A_S:1 106.5 . . ?
Cl3A_S:1 C1A_S:1 H1A_S:1 106.5 . . ?
Cl1B_S:1 C1B_S:1 Cl3B_S:1 116(2) . . ?
Cl1B_S:1 C1B_S:1 Cl2B_S:1 112.9(18) . . ?
Cl3B_S:1 C1B_S:1 Cl2B_S:1 107.6(17) . . ?
Cl1B_S:1 C1B_S:1 H1B_S:1 106.6 . . ?
Cl3B_S:1 C1B_S:1 H1B_S:1 106.6 . . ?
Cl2B_S:1 C1B_S:1 H1B_S:1 106.6 . . ?
C3_A:2 Pd_A:1 C2_A:2 38.3(3) . . ?
C3_A:2 Pd_A:1 As1_A:3 114.4(3) . . ?
C2_A:2 Pd_A:1 As1_A:3 151.9(3) . . ?
C3_A:2 Pd_A:1 P1_A:3 114.4(3) . . ?
C2_A:2 Pd_A:1 P1_A:3 151.9(3) . . ?
C3_A:2 Pd_A:1 As2_A:3 157.5(2) . . ?
C2_A:2 Pd_A:1 As2_A:3 119.4(2) . . ?
As1_A:3 Pd_A:1 As2_A:3 87.17(10) . . ?
C3_A:2 Pd_A:1 P2_A:3 157.6(3) . . ?
C2_A:2 Pd_A:1 P2_A:3 119.4(3) . . ?
P1_A:3 Pd_A:1 P2_A:3 87.3(3) . . ?
O4_A:2 C4_A:2 C3_A:2 123.1(9) . . ?
O4_A:2 C4_A:2 C4A_A:2 120.2(9) . . ?
C3_A:2 C4_A:2 C4A_A:2 116.7(9) . . ?
C8A_A:2 C4A_A:2 C5O_A:2 119.6(10) . . ?
C8A_A:2 C4A_A:2 C5H_A:2 119.6(10) . . ?
C8A_A:2 C4A_A:2 C4_A:2 120.8(8) . . ?
C5O_A:2 C4A_A:2 C4_A:2 119.6(10) . . ?
C5H_A:2 C4A_A:2 C4_A:2 119.6(10) . . ?
C7_A:2 C6_A:2 C5O_A:2 118.3(10) . . ?
C7_A:2 C6_A:2 C5H_A:2 118.3(10) . . ?
C7_A:2 C6_A:2 H6_A:2 120.9 . . ?
C5O_A:2 C6_A:2 H6_A:2 120.9 . . ?
C6_A:2 C7_A:2 C8H_A:2 123.4(12) . . ?
C6_A:2 C7_A:2 C8O_A:2 123.4(12) . . ?
C6_A:2 C7_A:2 H7_A:2 118.3 . . ?
C8H_A:2 C7_A:2 H7_A:2 118.3 . . ?
C4A_A:2 C8A_A:2 C8H_A:2 120.6(10) . . ?
C4A_A:2 C8A_A:2 C8O_A:2 120.6(10) . . ?
C4A_A:2 C8A_A:2 C1_A:2 120.6(8) . . ?
C8H_A:2 C8A_A:2 C1_A:2 118.8(10) . . ?
C8O_A:2 C8A_A:2 C1_A:2 118.8(10) . . ?
O1_A:2 C1_A:2 C2_A:2 122.8(8) . . ?
O1_A:2 C1_A:2 C8A_A:2 119.4(9) . . ?
C2_A:2 C1_A:2 C8A_A:2 117.8(8) . . ?
C3_A:2 C2_A:2 C1_A:2 120.4(8) . . ?
C3_A:2 C2_A:2 Pd_A:1 70.5(5) . . ?
C1_A:2 C2_A:2 Pd_A:1 98.6(5) . . ?
C3_A:2 C2_A:2 H2_A:2 119.8 . . ?
C1_A:2 C2_A:2 H2_A:2 119.8 . . ?
Pd_A:1 C2_A:2 H2_A:2 100.7 . . ?
C2_A:2 C3_A:2 C4_A:2 122.6(9) . . ?
C2_A:2 C3_A:2 Pd_A:1 71.2(5) . . ?
C4_A:2 C3_A:2 Pd_A:1 98.9(6) . . ?
C2_A:2 C3_A:2 H3_A:2 118.7 . . ?
C4_A:2 C3_A:2 H3_A:2 118.7 . . ?
Pd_A:1 C3_A:2 H3_A:2 100.1 . . ?
OA_A:2 C8O_A:2 C7_A:2 125.7(18) . . ?
OA_A:2 C8O_A:2 C8A_A:2 117.4(17) . . ?
C7_A:2 C8O_A:2 C8A_A:2 116.7(13) . . ?
C8O_A:2 OA_A:2 HA_A:2 109.5 . . ?
C7_A:2 C8H_A:2 C8A_A:2 116.7(13) . . ?
C7_A:2 C8H_A:2 H8H_A:2 121.6 . . ?
C8A_A:2 C8H_A:2 H8H_A:2 121.6 . . ?
C6_A:2 C5H_A:2 C4A_A:2 121.2(11) . . ?
C6_A:2 C5H_A:2 H5H_A:2 119.4 . . ?
C4A_A:2 C5H_A:2 H5H_A:2 119.4 . . ?
OB_A:2 C5O_A:2 C6_A:2 116.6(11) . . ?
OB_A:2 C5O_A:2 C4A_A:2 122.1(11) . . ?
C6_A:2 C5O_A:2 C4A_A:2 121.2(11) . . ?
C5O_A:2 OB_A:2 HB_A:2 109.5 . . ?
C17_A:3 P1_A:3 C11_A:3 101.9(4) . . ?
C17_A:3 P1_A:3 C1A_A:3 101.0(4) . . ?
C11_A:3 P1_A:3 C1A_A:3 107.6(4) . . ?
C17_A:3 P1_A:3 Pd_A:1 125.0(3) . . ?
C11_A:3 P1_A:3 Pd_A:1 112.8(3) . . ?
C1A_A:3 P1_A:3 Pd_A:1 106.9(4) . . ?
C6A_A:3 C1A_A:3 P1_A:3 111.0(5) . . ?
C6A_A:3 C1A_A:3 H1A_A:3 109.4 . . ?
P1_A:3 C1A_A:3 H1A_A:3 109.4 . . ?
C6A_A:3 C1A_A:3 H1B_A:3 109.4 . . ?
P1_A:3 C1A_A:3 H1B_A:3 109.4 . . ?
H1A_A:3 C1A_A:3 H1B_A:3 108.0 . . ?
C17_A:3 As1_A:3 C11_A:3 101.7(3) . . ?
C17_A:3 As1_A:3 C1B_A:3 101.0(3) . . ?
C11_A:3 As1_A:3 C1B_A:3 107.1(4) . . ?
C17_A:3 As1_A:3 Pd_A:1 125.5(2) . . ?
C11_A:3 As1_A:3 Pd_A:1 112.8(2) . . ?
C1B_A:3 As1_A:3 Pd_A:1 107.1(3) . . ?
C6B_A:3 C1B_A:3 As1_A:3 111.0(4) . . ?
C6B_A:3 C1B_A:3 H1C_A:3 109.4 . . ?
As1_A:3 C1B_A:3 H1C_A:3 109.4 . . ?
C6B_A:3 C1B_A:3 H1D_A:3 109.4 . . ?
As1_A:3 C1B_A:3 H1D_A:3 109.4 . . ?
H1C_A:3 C1B_A:3 H1D_A:3 108.0 . . ?
C12_A:3 C11_A:3 C16_A:3 120.0 . . ?
C12_A:3 C11_A:3 P1_A:3 123.5(3) . . ?
C16_A:3 C11_A:3 P1_A:3 116.5(3) . . ?
C12_A:3 C11_A:3 As1_A:3 123.6(3) . . ?
C16_A:3 C11_A:3 As1_A:3 116.3(3) . . ?
C11_A:3 C12_A:3 C13_A:3 120.0 . . ?
C11_A:3 C12_A:3 H12_A:3 120.0 . . ?
C13_A:3 C12_A:3 H12_A:3 120.0 . . ?
C12_A:3 C13_A:3 C14_A:3 120.0 . . ?
C12_A:3 C13_A:3 H13_A:3 120.0 . . ?
C14_A:3 C13_A:3 H13_A:3 120.0 . . ?
C15_A:3 C14_A:3 C13_A:3 120.0 . . ?
C15_A:3 C14_A:3 H14_A:3 120.0 . . ?
C13_A:3 C14_A:3 H14_A:3 120.0 . . ?
C16_A:3 C15_A:3 C14_A:3 120.0 . . ?
C16_A:3 C15_A:3 H15_A:3 120.0 . . ?
C14_A:3 C15_A:3 H15_A:3 120.0 . . ?
C15_A:3 C16_A:3 C11_A:3 120.0 . . ?
C15_A:3 C16_A:3 H16_A:3 120.0 . . ?
C11_A:3 C16_A:3 H16_A:3 120.0 . . ?
C18_A:3 C17_A:3 C22_A:3 120.0 . . ?
C18_A:3 C17_A:3 As1_A:3 118.6(3) . . ?
C22_A:3 C17_A:3 As1_A:3 121.4(3) . . ?
C18_A:3 C17_A:3 P1_A:3 118.9(3) . . ?
C22_A:3 C17_A:3 P1_A:3 121.1(3) . . ?
C17_A:3 C18_A:3 C19_A:3 120.0 . . ?
C17_A:3 C18_A:3 H18_A:3 120.0 . . ?
C19_A:3 C18_A:3 H18_A:3 120.0 . . ?
C20_A:3 C19_A:3 C18_A:3 120.0 . . ?
C20_A:3 C19_A:3 H19_A:3 120.0 . . ?
C18_A:3 C19_A:3 H19_A:3 120.0 . . ?
C19_A:3 C20_A:3 C21_A:3 120.0 . . ?
C19_A:3 C20_A:3 H20_A:3 120.0 . . ?
C21_A:3 C20_A:3 H20_A:3 120.0 . . ?
C20_A:3 C21_A:3 C22_A:3 120.0 . . ?
C20_A:3 C21_A:3 H21_A:3 120.0 . . ?
C22_A:3 C21_A:3 H21_A:3 120.0 . . ?
C21_A:3 C22_A:3 C17_A:3 120.0 . . ?
C21_A:3 C22_A:3 H22_A:3 120.0 . . ?
C17_A:3 C22_A:3 H22_A:3 120.0 . . ?
C29_A:3 P2_A:3 C23_A:3 100.8(4) . . ?
C29_A:3 P2_A:3 C6A_A:3 105.5(5) . . ?
C23_A:3 P2_A:3 C6A_A:3 102.3(4) . . ?
C29_A:3 P2_A:3 Pd_A:1 117.5(3) . . ?
C23_A:3 P2_A:3 Pd_A:1 124.4(4) . . ?
C6A_A:3 P2_A:3 Pd_A:1 104.1(4) . . ?
C1A_A:3 C6A_A:3 P2_A:3 111.3(5) . . ?
C1A_A:3 C6A_A:3 H6A_A:3 109.4 . . ?
P2_A:3 C6A_A:3 H6A_A:3 109.4 . . ?
C1A_A:3 C6A_A:3 H6B_A:3 109.4 . . ?
P2_A:3 C6A_A:3 H6B_A:3 109.4 . . ?
H6A_A:3 C6A_A:3 H6B_A:3 108.0 . . ?
C23_A:3 As2_A:3 C6B_A:3 103.3(3) . . ?
C23_A:3 As2_A:3 C29_A:3 100.0(2) . . ?
C6B_A:3 As2_A:3 C29_A:3 104.8(3) . . ?
C23_A:3 As2_A:3 Pd_A:1 125.41(18) . . ?
C6B_A:3 As2_A:3 Pd_A:1 104.8(2) . . ?
C29_A:3 As2_A:3 Pd_A:1 116.29(17) . . ?
C1B_A:3 C6B_A:3 As2_A:3 111.7(5) . . ?
C1B_A:3 C6B_A:3 H6C_A:3 109.3 . . ?
As2_A:3 C6B_A:3 H6C_A:3 109.3 . . ?
C1B_A:3 C6B_A:3 H6D_A:3 109.3 . . ?
As2_A:3 C6B_A:3 H6D_A:3 109.3 . . ?
H6C_A:3 C6B_A:3 H6D_A:3 107.9 . . ?
C24_A:3 C23_A:3 C28_A:3 120.0 . . ?
C24_A:3 C23_A:3 As2_A:3 121.8(3) . . ?
C28_A:3 C23_A:3 As2_A:3 118.2(3) . . ?
C24_A:3 C23_A:3 P2_A:3 122.1(3) . . ?
C28_A:3 C23_A:3 P2_A:3 117.9(3) . . ?
C25_A:3 C24_A:3 C23_A:3 120.0 . . ?
C25_A:3 C24_A:3 H24_A:3 120.0 . . ?
C23_A:3 C24_A:3 H24_A:3 120.0 . . ?
C24_A:3 C25_A:3 C26_A:3 120.0 . . ?
C24_A:3 C25_A:3 H25_A:3 120.0 . . ?
C26_A:3 C25_A:3 H25_A:3 120.0 . . ?
C27_A:3 C26_A:3 C25_A:3 120.0 . . ?
C27_A:3 C26_A:3 H26_A:3 120.0 . . ?
C25_A:3 C26_A:3 H26_A:3 120.0 . . ?
C28_A:3 C27_A:3 C26_A:3 120.0 . . ?
C28_A:3 C27_A:3 H27_A:3 120.0 . . ?
C26_A:3 C27_A:3 H27_A:3 120.0 . . ?
C27_A:3 C28_A:3 C23_A:3 120.0 . . ?
C27_A:3 C28_A:3 H28_A:3 120.0 . . ?
C23_A:3 C28_A:3 H28_A:3 120.0 . . ?
C30_A:3 C29_A:3 C34_A:3 120.0 . . ?
C30_A:3 C29_A:3 P2_A:3 122.6(4) . . ?
C34_A:3 C29_A:3 P2_A:3 117.4(4) . . ?
C30_A:3 C29_A:3 As2_A:3 122.3(3) . . ?
C34_A:3 C29_A:3 As2_A:3 117.7(3) . . ?
C31_A:3 C30_A:3 C29_A:3 120.0 . . ?
C31_A:3 C30_A:3 H30_A:3 120.0 . . ?
C29_A:3 C30_A:3 H30_A:3 120.0 . . ?
C30_A:3 C31_A:3 C32_A:3 120.0 . . ?
C30_A:3 C31_A:3 H31_A:3 120.0 . . ?
C32_A:3 C31_A:3 H31_A:3 120.0 . . ?
C33_A:3 C32_A:3 C31_A:3 120.0 . . ?
C33_A:3 C32_A:3 H32_A:3 120.0 . . ?
C31_A:3 C32_A:3 H32_A:3 120.0 . . ?
C32_A:3 C33_A:3 C34_A:3 120.0 . . ?
C32_A:3 C33_A:3 H33_A:3 120.0 . . ?
C34_A:3 C33_A:3 H33_A:3 120.0 . . ?
C33_A:3 C34_A:3 C29_A:3 120.0 . . ?
C33_A:3 C34_A:3 H34_A:3 120.0 . . ?
C29_A:3 C34_A:3 H34_A:3 120.0 . . ?
C3_B:2 Pd_B:1 C2_B:2 38.2(3) . . ?
C3_B:2 Pd_B:1 As1_B:3 115.3(3) . . ?
C2_B:2 Pd_B:1 As1_B:3 153.3(3) . . ?
C3_B:2 Pd_B:1 P1_B:3 115.7(3) . . ?
C2_B:2 Pd_B:1 P1_B:3 153.6(3) . . ?
C3_B:2 Pd_B:1 P2_B:3 158.2(3) . . ?
C2_B:2 Pd_B:1 P2_B:3 120.1(3) . . ?
P1_B:3 Pd_B:1 P2_B:3 85.7(3) . . ?
C3_B:2 Pd_B:1 As2_B:3 158.4(3) . . ?
C2_B:2 Pd_B:1 As2_B:3 120.4(3) . . ?
As1_B:3 Pd_B:1 As2_B:3 85.77(11) . . ?
O4_B:2 C4_B:2 C3_B:2 121.7(9) . . ?
O4_B:2 C4_B:2 C4A_B:2 118.9(9) . . ?
C3_B:2 C4_B:2 C4A_B:2 119.4(9) . . ?
C5O_B:2 C4A_B:2 C8A_B:2 119.6(9) . . ?
C5H_B:2 C4A_B:2 C8A_B:2 119.6(9) . . ?
C5O_B:2 C4A_B:2 C4_B:2 121.2(9) . . ?
C5H_B:2 C4A_B:2 C4_B:2 121.2(9) . . ?
C8A_B:2 C4A_B:2 C4_B:2 119.2(9) . . ?
C5O_B:2 C6_B:2 C7_B:2 118.7(11) . . ?
C5H_B:2 C6_B:2 C7_B:2 118.7(11) . . ?
C5O_B:2 C6_B:2 H6_B:2 120.7 . . ?
C7_B:2 C6_B:2 H6_B:2 120.7 . . ?
C8H_B:2 C7_B:2 C6_B:2 122.9(10) . . ?
C8O_B:2 C7_B:2 C6_B:2 122.9(10) . . ?
C8H_B:2 C7_B:2 H7_B:2 118.6 . . ?
C6_B:2 C7_B:2 H7_B:2 118.6 . . ?
C4A_B:2 C8A_B:2 C8H_B:2 119.0(10) . . ?
C4A_B:2 C8A_B:2 C8O_B:2 119.0(10) . . ?
C4A_B:2 C8A_B:2 C1_B:2 121.2(9) . . ?
C8H_B:2 C8A_B:2 C1_B:2 119.8(9) . . ?
C8O_B:2 C8A_B:2 C1_B:2 119.8(9) . . ?
O1_B:2 C1_B:2 C2_B:2 121.2(10) . . ?
O1_B:2 C1_B:2 C8A_B:2 121.2(9) . . ?
C2_B:2 C1_B:2 C8A_B:2 117.6(9) . . ?
C3_B:2 C2_B:2 C1_B:2 120.9(10) . . ?
C3_B:2 C2_B:2 Pd_B:1 70.8(5) . . ?
C1_B:2 C2_B:2 Pd_B:1 99.5(7) . . ?
C3_B:2 C2_B:2 H2_B:2 119.5 . . ?
C1_B:2 C2_B:2 H2_B:2 119.5 . . ?
Pd_B:1 C2_B:2 H2_B:2 99.6 . . ?
C4_B:2 C3_B:2 C2_B:2 121.1(9) . . ?
C4_B:2 C3_B:2 Pd_B:1 99.7(6) . . ?
C2_B:2 C3_B:2 Pd_B:1 71.0(6) . . ?
C4_B:2 C3_B:2 H3_B:2 119.4 . . ?
C2_B:2 C3_B:2 H3_B:2 119.4 . . ?
Pd_B:1 C3_B:2 H3_B:2 99.2 . . ?
OA_B:2 C8O_B:2 C7_B:2 124.1(18) . . ?
OA_B:2 C8O_B:2 C8A_B:2 116.8(17) . . ?
C7_B:2 C8O_B:2 C8A_B:2 118.7(10) . . ?
C8O_B:2 OA_B:2 HA_B:2 109.5 . . ?
C7_B:2 C8H_B:2 C8A_B:2 118.7(10) . . ?
C7_B:2 C8H_B:2 H8H_B:2 120.6 . . ?
C8A_B:2 C8H_B:2 H8H_B:2 120.6 . . ?
C6_B:2 C5H_B:2 C4A_B:2 120.8(9) . . ?
C6_B:2 C5H_B:2 H5H_B:2 119.6 . . ?
C4A_B:2 C5H_B:2 H5H_B:2 119.6 . . ?
OB_B:2 C5O_B:2 C6_B:2 114.9(10) . . ?
OB_B:2 C5O_B:2 C4A_B:2 124.2(9) . . ?
C6_B:2 C5O_B:2 C4A_B:2 120.8(9) . . ?
C5O_B:2 OB_B:2 HB_B:2 109.5 . . ?
C11_B:3 P1_B:3 C17_B:3 103.9(3) . . ?
C11_B:3 P1_B:3 C1A_B:3 106.3(4) . . ?
C17_B:3 P1_B:3 C1A_B:3 104.7(4) . . ?
C11_B:3 P1_B:3 Pd_B:1 110.8(3) . . ?
C17_B:3 P1_B:3 Pd_B:1 121.7(3) . . ?
C1A_B:3 P1_B:3 Pd_B:1 108.4(3) . . ?
C6A_B:3 C1A_B:3 P1_B:3 109.0(5) . . ?
C6A_B:3 C1A_B:3 H1A_B:3 109.9 . . ?
P1_B:3 C1A_B:3 H1A_B:3 109.9 . . ?
C6A_B:3 C1A_B:3 H1B_B:3 109.9 . . ?
P1_B:3 C1A_B:3 H1B_B:3 109.9 . . ?
H1A_B:3 C1A_B:3 H1B_B:3 108.3 . . ?
C17_B:3 As1_B:3 C11_B:3 103.9(3) . . ?
C17_B:3 As1_B:3 C1B_B:3 104.8(3) . . ?
C11_B:3 As1_B:3 C1B_B:3 105.0(3) . . ?
C17_B:3 As1_B:3 Pd_B:1 123.0(2) . . ?
C11_B:3 As1_B:3 Pd_B:1 110.5(2) . . ?
C1B_B:3 As1_B:3 Pd_B:1 108.3(3) . . ?
C6B_B:3 C1B_B:3 As1_B:3 109.3(5) . . ?
C6B_B:3 C1B_B:3 H1C_B:3 109.8 . . ?
As1_B:3 C1B_B:3 H1C_B:3 109.8 . . ?
C6B_B:3 C1B_B:3 H1D_B:3 109.8 . . ?
As1_B:3 C1B_B:3 H1D_B:3 109.8 . . ?
H1C_B:3 C1B_B:3 H1D_B:3 108.3 . . ?
C12_B:3 C11_B:3 C16_B:3 120.0 . . ?
C12_B:3 C11_B:3 P1_B:3 124.2(4) . . ?
C16_B:3 C11_B:3 P1_B:3 115.7(4) . . ?
C12_B:3 C11_B:3 As1_B:3 124.8(3) . . ?
C16_B:3 C11_B:3 As1_B:3 115.1(3) . . ?
C13_B:3 C12_B:3 C11_B:3 120.0 . . ?
C13_B:3 C12_B:3 H12_B:3 120.0 . . ?
C11_B:3 C12_B:3 H12_B:3 120.0 . . ?
C12_B:3 C13_B:3 C14_B:3 120.0 . . ?
C12_B:3 C13_B:3 H13_B:3 120.0 . . ?
C14_B:3 C13_B:3 H13_B:3 120.0 . . ?
C13_B:3 C14_B:3 C15_B:3 120.0 . . ?
C13_B:3 C14_B:3 H14_B:3 120.0 . . ?
C15_B:3 C14_B:3 H14_B:3 120.0 . . ?
C14_B:3 C15_B:3 C16_B:3 120.0 . . ?
C14_B:3 C15_B:3 H15_B:3 120.0 . . ?
C16_B:3 C15_B:3 H15_B:3 120.0 . . ?
C15_B:3 C16_B:3 C11_B:3 120.0 . . ?
C15_B:3 C16_B:3 H16_B:3 120.0 . . ?
C11_B:3 C16_B:3 H16_B:3 120.0 . . ?
C18_B:3 C17_B:3 C22_B:3 120.0 . . ?
C18_B:3 C17_B:3 As1_B:3 117.1(3) . . ?
C22_B:3 C17_B:3 As1_B:3 122.9(3) . . ?
C18_B:3 C17_B:3 P1_B:3 117.6(3) . . ?
C22_B:3 C17_B:3 P1_B:3 122.4(3) . . ?
C19_B:3 C18_B:3 C17_B:3 120.0 . . ?
C19_B:3 C18_B:3 H18_B:3 120.0 . . ?
C17_B:3 C18_B:3 H18_B:3 120.0 . . ?
C20_B:3 C19_B:3 C18_B:3 120.0 . . ?
C20_B:3 C19_B:3 H19_B:3 120.0 . . ?
C18_B:3 C19_B:3 H19_B:3 120.0 . . ?
C19_B:3 C20_B:3 C21_B:3 120.0 . . ?
C19_B:3 C20_B:3 H20_B:3 120.0 . . ?
C21_B:3 C20_B:3 H20_B:3 120.0 . . ?
C22_B:3 C21_B:3 C20_B:3 120.0 . . ?
C22_B:3 C21_B:3 H21_B:3 120.0 . . ?
C20_B:3 C21_B:3 H21_B:3 120.0 . . ?
C21_B:3 C22_B:3 C17_B:3 120.0 . . ?
C21_B:3 C22_B:3 H22_B:3 120.0 . . ?
C17_B:3 C22_B:3 H22_B:3 120.0 . . ?
C29_B:3 P2_B:3 C23_B:3 102.2(3) . . ?
C29_B:3 P2_B:3 C6A_B:3 103.6(4) . . ?
C23_B:3 P2_B:3 C6A_B:3 101.8(4) . . ?
C29_B:3 P2_B:3 Pd_B:1 115.8(3) . . ?
C23_B:3 P2_B:3 Pd_B:1 124.3(3) . . ?
C6A_B:3 P2_B:3 Pd_B:1 106.6(4) . . ?
C1A_B:3 C6A_B:3 P2_B:3 109.8(5) . . ?
C1A_B:3 C6A_B:3 H6A_B:3 109.7 . . ?
P2_B:3 C6A_B:3 H6A_B:3 109.7 . . ?
C1A_B:3 C6A_B:3 H6B_B:3 109.7 . . ?
P2_B:3 C6A_B:3 H6B_B:3 109.7 . . ?
H6A_B:3 C6A_B:3 H6B_B:3 108.2 . . ?
C23_B:3 As2_B:3 C6B_B:3 103.9(3) . . ?
C23_B:3 As2_B:3 C29_B:3 102.3(2) . . ?
C6B_B:3 As2_B:3 C29_B:3 103.6(3) . . ?
C23_B:3 As2_B:3 Pd_B:1 124.57(19) . . ?
C6B_B:3 As2_B:3 Pd_B:1 106.7(3) . . ?
C29_B:3 As2_B:3 Pd_B:1 113.6(2) . . ?
C1B_B:3 C6B_B:3 As2_B:3 110.8(5) . . ?
C1B_B:3 C6B_B:3 H6C_B:3 109.5 . . ?
As2_B:3 C6B_B:3 H6C_B:3 109.5 . . ?
C1B_B:3 C6B_B:3 H6D_B:3 109.5 . . ?
As2_B:3 C6B_B:3 H6D_B:3 109.5 . . ?
H6C_B:3 C6B_B:3 H6D_B:3 108.1 . . ?
C24_B:3 C23_B:3 C28_B:3 120.0 . . ?
C24_B:3 C23_B:3 As2_B:3 122.7(3) . . ?
C28_B:3 C23_B:3 As2_B:3 117.3(3) . . ?
C24_B:3 C23_B:3 P2_B:3 123.7(3) . . ?
C28_B:3 C23_B:3 P2_B:3 116.3(3) . . ?
C25_B:3 C24_B:3 C23_B:3 120.0 . . ?
C25_B:3 C24_B:3 H24_B:3 120.0 . . ?
C23_B:3 C24_B:3 H24_B:3 120.0 . . ?
C26_B:3 C25_B:3 C24_B:3 120.0 . . ?
C26_B:3 C25_B:3 H25_B:3 120.0 . . ?
C24_B:3 C25_B:3 H25_B:3 120.0 . . ?
C25_B:3 C26_B:3 C27_B:3 120.0 . . ?
C25_B:3 C26_B:3 H26_B:3 120.0 . . ?
C27_B:3 C26_B:3 H26_B:3 120.0 . . ?
C28_B:3 C27_B:3 C26_B:3 120.0 . . ?
C28_B:3 C27_B:3 H27_B:3 120.0 . . ?
C26_B:3 C27_B:3 H27_B:3 120.0 . . ?
C27_B:3 C28_B:3 C23_B:3 120.0 . . ?
C27_B:3 C28_B:3 H28_B:3 120.0 . . ?
C23_B:3 C28_B:3 H28_B:3 120.0 . . ?
C30_B:3 C29_B:3 C34_B:3 120.0 . . ?
C30_B:3 C29_B:3 P2_B:3 123.2(3) . . ?
C34_B:3 C29_B:3 P2_B:3 116.8(3) . . ?
C30_B:3 C29_B:3 As2_B:3 122.0(3) . . ?
C34_B:3 C29_B:3 As2_B:3 118.0(3) . . ?
C29_B:3 C30_B:3 C31_B:3 120.0 . . ?
C29_B:3 C30_B:3 H30_B:3 120.0 . . ?
C31_B:3 C30_B:3 H30_B:3 120.0 . . ?
C32_B:3 C31_B:3 C30_B:3 120.0 . . ?
C32_B:3 C31_B:3 H31_B:3 120.0 . . ?
C30_B:3 C31_B:3 H31_B:3 120.0 . . ?
C33_B:3 C32_B:3 C31_B:3 120.0 . . ?
C33_B:3 C32_B:3 H32_B:3 120.0 . . ?
C31_B:3 C32_B:3 H32_B:3 120.0 . . ?
C32_B:3 C33_B:3 C34_B:3 120.0 . . ?
C32_B:3 C33_B:3 H33_B:3 120.0 . . ?
C34_B:3 C33_B:3 H33_B:3 120.0 . . ?
C33_B:3 C34_B:3 C29_B:3 120.0 . . ?
C33_B:3 C34_B:3 H34_B:3 120.0 . . ?
C29_B:3 C34_B:3 H34_B:3 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4_A:2 C4_A:2 C4A_A:2 C8A_A:2 171.7(9) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C8A_A:2 -7.8(13) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C5O_A:2 -7.5(14) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C5O_A:2 172.9(9) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C5H_A:2 -7.5(14) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C5H_A:2 172.9(9) . . . . ?
C5O_A:2 C6_A:2 C7_A:2 C8H_A:2 0.0(19) . . . . ?
C5H_A:2 C6_A:2 C7_A:2 C8O_A:2 0.0(19) . . . . ?
C5O_A:2 C4A_A:2 C8A_A:2 C8H_A:2 -1.3(14) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C8H_A:2 179.4(9) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C8O_A:2 -1.3(14) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C8O_A:2 179.4(9) . . . . ?
C5O_A:2 C4A_A:2 C8A_A:2 C1_A:2 179.2(8) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C1_A:2 179.2(8) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C1_A:2 -0.1(13) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 O1_A:2 -172.9(8) . . . . ?
C8H_A:2 C8A_A:2 C1_A:2 O1_A:2 7.5(13) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 O1_A:2 7.5(13) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 C2_A:2 8.2(12) . . . . ?
C8H_A:2 C8A_A:2 C1_A:2 C2_A:2 -171.3(9) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 C2_A:2 -171.3(9) . . . . ?
O1_A:2 C1_A:2 C2_A:2 C3_A:2 173.0(8) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 C3_A:2 -8.2(12) . . . . ?
O1_A:2 C1_A:2 C2_A:2 Pd_A:1 -114.6(8) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 Pd_A:1 64.2(8) . . . . ?
C1_A:2 C2_A:2 C3_A:2 C4_A:2 0.0(13) . . . . ?
Pd_A:1 C2_A:2 C3_A:2 C4_A:2 -88.6(8) . . . . ?
C1_A:2 C2_A:2 C3_A:2 Pd_A:1 88.6(8) . . . . ?
O4_A:2 C4_A:2 C3_A:2 C2_A:2 -171.5(9) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 C2_A:2 8.0(13) . . . . ?
O4_A:2 C4_A:2 C3_A:2 Pd_A:1 115.2(9) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 Pd_A:1 -65.3(9) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 OA_A:2 179(2) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 C8A_A:2 2.9(17) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 OA_A:2 -178(2) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 OA_A:2 1(2) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 C7_A:2 -2.2(14) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 C7_A:2 177.4(9) . . . . ?
C6_A:2 C7_A:2 C8H_A:2 C8A_A:2 2.9(17) . . . . ?
C4A_A:2 C8A_A:2 C8H_A:2 C7_A:2 -2.2(14) . . . . ?
C1_A:2 C8A_A:2 C8H_A:2 C7_A:2 177.4(9) . . . . ?
C7_A:2 C6_A:2 C5H_A:2 C4A_A:2 -3.8(17) . . . . ?
C8A_A:2 C4A_A:2 C5H_A:2 C6_A:2 4.4(15) . . . . ?
C4_A:2 C4A_A:2 C5H_A:2 C6_A:2 -176.3(10) . . . . ?
C7_A:2 C6_A:2 C5O_A:2 OB_A:2 177.4(11) . . . . ?
C7_A:2 C6_A:2 C5O_A:2 C4A_A:2 -3.8(17) . . . . ?
C8A_A:2 C4A_A:2 C5O_A:2 OB_A:2 -176.8(10) . . . . ?
C4_A:2 C4A_A:2 C5O_A:2 OB_A:2 2.5(15) . . . . ?
C8A_A:2 C4A_A:2 C5O_A:2 C6_A:2 4.4(15) . . . . ?
C4_A:2 C4A_A:2 C5O_A:2 C6_A:2 -176.3(10) . . . . ?
C17_A:3 P1_A:3 C11_A:3 C12_A:3 118.2(3) . . . . ?
C1A_A:3 P1_A:3 C11_A:3 C12_A:3 12.4(5) . . . . ?
Pd_A:1 P1_A:3 C11_A:3 C12_A:3 -105.3(3) . . . . ?
C17_A:3 P1_A:3 C11_A:3 C16_A:3 -63.6(4) . . . . ?
C1A_A:3 P1_A:3 C11_A:3 C16_A:3 -169.4(4) . . . . ?
Pd_A:1 P1_A:3 C11_A:3 C16_A:3 72.9(4) . . . . ?
C17_A:3 As1_A:3 C11_A:3 C12_A:3 118.0(3) . . . . ?
C1B_A:3 As1_A:3 C11_A:3 C12_A:3 12.5(4) . . . . ?
Pd_A:1 As1_A:3 C11_A:3 C12_A:3 -105.1(3) . . . . ?
C17_A:3 As1_A:3 C11_A:3 C16_A:3 -63.9(4) . . . . ?
C1B_A:3 As1_A:3 C11_A:3 C16_A:3 -169.4(3) . . . . ?
Pd_A:1 As1_A:3 C11_A:3 C16_A:3 73.0(3) . . . . ?
C16_A:3 C11_A:3 C12_A:3 C13_A:3 0.0 . . . . ?
P1_A:3 C11_A:3 C12_A:3 C13_A:3 178.2(4) . . . . ?
As1_A:3 C11_A:3 C12_A:3 C13_A:3 178.1(4) . . . . ?
C11_A:3 C12_A:3 C13_A:3 C14_A:3 0.0 . . . . ?
C12_A:3 C13_A:3 C14_A:3 C15_A:3 0.0 . . . . ?
C13_A:3 C14_A:3 C15_A:3 C16_A:3 0.0 . . . . ?
C14_A:3 C15_A:3 C16_A:3 C11_A:3 0.0 . . . . ?
C12_A:3 C11_A:3 C16_A:3 C15_A:3 0.0 . . . . ?
P1_A:3 C11_A:3 C16_A:3 C15_A:3 -178.3(4) . . . . ?
As1_A:3 C11_A:3 C16_A:3 C15_A:3 -178.2(4) . . . . ?
C11_A:3 As1_A:3 C17_A:3 C18_A:3 142.7(3) . . . . ?
C1B_A:3 As1_A:3 C17_A:3 C18_A:3 -107.0(4) . . . . ?
Pd_A:1 As1_A:3 C17_A:3 C18_A:3 13.5(4) . . . . ?
C11_A:3 As1_A:3 C17_A:3 C22_A:3 -39.2(4) . . . . ?
C1B_A:3 As1_A:3 C17_A:3 C22_A:3 71.0(4) . . . . ?
Pd_A:1 As1_A:3 C17_A:3 C22_A:3 -168.5(2) . . . . ?
C11_A:3 P1_A:3 C17_A:3 C18_A:3 142.5(3) . . . . ?
C1A_A:3 P1_A:3 C17_A:3 C18_A:3 -106.7(4) . . . . ?
Pd_A:1 P1_A:3 C17_A:3 C18_A:3 13.3(5) . . . . ?
C11_A:3 P1_A:3 C17_A:3 C22_A:3 -39.4(4) . . . . ?
C1A_A:3 P1_A:3 C17_A:3 C22_A:3 71.4(5) . . . . ?
Pd_A:1 P1_A:3 C17_A:3 C22_A:3 -168.6(3) . . . . ?
C22_A:3 C17_A:3 C18_A:3 C19_A:3 0.0 . . . . ?
As1_A:3 C17_A:3 C18_A:3 C19_A:3 178.1(4) . . . . ?
P1_A:3 C17_A:3 C18_A:3 C19_A:3 178.1(4) . . . . ?
C17_A:3 C18_A:3 C19_A:3 C20_A:3 0.0 . . . . ?
C18_A:3 C19_A:3 C20_A:3 C21_A:3 0.0 . . . . ?
C19_A:3 C20_A:3 C21_A:3 C22_A:3 0.0 . . . . ?
C20_A:3 C21_A:3 C22_A:3 C17_A:3 0.0 . . . . ?
C18_A:3 C17_A:3 C22_A:3 C21_A:3 0.0 . . . . ?
As1_A:3 C17_A:3 C22_A:3 C21_A:3 -178.0(4) . . . . ?
P1_A:3 C17_A:3 C22_A:3 C21_A:3 -178.1(4) . . . . ?
P1_A:3 C1A_A:3 C6A_A:3 P2_A:3 -48.6(7) . . . . ?
As1_A:3 C1B_A:3 C6B_A:3 As2_A:3 -47.3(7) . . . . ?
C23_A:3 As2_A:3 C6B_A:3 C1B_A:3 174.3(5) . . . . ?
C29_A:3 As2_A:3 C6B_A:3 C1B_A:3 -81.4(5) . . . . ?
Pd_A:1 As2_A:3 C6B_A:3 C1B_A:3 41.5(6) . . . . ?
C6B_A:3 As2_A:3 C23_A:3 C24_A:3 14.4(4) . . . . ?
C29_A:3 As2_A:3 C23_A:3 C24_A:3 -93.5(3) . . . . ?
Pd_A:1 As2_A:3 C23_A:3 C24_A:3 133.9(3) . . . . ?
C6B_A:3 As2_A:3 C23_A:3 C28_A:3 -165.0(4) . . . . ?
C29_A:3 As2_A:3 C23_A:3 C28_A:3 87.1(3) . . . . ?
Pd_A:1 As2_A:3 C23_A:3 C28_A:3 -45.5(4) . . . . ?
C29_A:3 P2_A:3 C23_A:3 C24_A:3 -92.5(5) . . . . ?
C6A_A:3 P2_A:3 C23_A:3 C24_A:3 16.2(6) . . . . ?
Pd_A:1 P2_A:3 C23_A:3 C24_A:3 132.9(4) . . . . ?
C29_A:3 P2_A:3 C23_A:3 C28_A:3 86.9(4) . . . . ?
C6A_A:3 P2_A:3 C23_A:3 C28_A:3 -164.4(4) . . . . ?
Pd_A:1 P2_A:3 C23_A:3 C28_A:3 -47.6(6) . . . . ?
C28_A:3 C23_A:3 C24_A:3 C25_A:3 0.0 . . . . ?
As2_A:3 C23_A:3 C24_A:3 C25_A:3 -179.4(4) . . . . ?
P2_A:3 C23_A:3 C24_A:3 C25_A:3 179.4(4) . . . . ?
C23_A:3 C24_A:3 C25_A:3 C26_A:3 0.0 . . . . ?
C24_A:3 C25_A:3 C26_A:3 C27_A:3 0.0 . . . . ?
C25_A:3 C26_A:3 C27_A:3 C28_A:3 0.0 . . . . ?
C26_A:3 C27_A:3 C28_A:3 C23_A:3 0.0 . . . . ?
C24_A:3 C23_A:3 C28_A:3 C27_A:3 0.0 . . . . ?
As2_A:3 C23_A:3 C28_A:3 C27_A:3 179.4(4) . . . . ?
P2_A:3 C23_A:3 C28_A:3 C27_A:3 -179.4(4) . . . . ?
C23_A:3 P2_A:3 C29_A:3 C30_A:3 69.5(5) . . . . ?
C6A_A:3 P2_A:3 C29_A:3 C30_A:3 -36.6(5) . . . . ?
Pd_A:1 P2_A:3 C29_A:3 C30_A:3 -152.0(3) . . . . ?
C23_A:3 P2_A:3 C29_A:3 C34_A:3 -108.5(4) . . . . ?
C6A_A:3 P2_A:3 C29_A:3 C34_A:3 145.4(4) . . . . ?
Pd_A:1 P2_A:3 C29_A:3 C34_A:3 29.9(5) . . . . ?
C34_A:3 C29_A:3 C30_A:3 C31_A:3 0.0 . . . . ?
P2_A:3 C29_A:3 C30_A:3 C31_A:3 -178.0(5) . . . . ?
As2_A:3 C29_A:3 C30_A:3 C31_A:3 -177.9(4) . . . . ?
C29_A:3 C30_A:3 C31_A:3 C32_A:3 0.0 . . . . ?
C30_A:3 C31_A:3 C32_A:3 C33_A:3 0.0 . . . . ?
C31_A:3 C32_A:3 C33_A:3 C34_A:3 0.0 . . . . ?
C32_A:3 C33_A:3 C34_A:3 C29_A:3 0.0 . . . . ?
C30_A:3 C29_A:3 C34_A:3 C33_A:3 0.0 . . . . ?
P2_A:3 C29_A:3 C34_A:3 C33_A:3 178.1(4) . . . . ?
As2_A:3 C29_A:3 C34_A:3 C33_A:3 178.0(3) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C5O_B:2 -7.6(15) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C5O_B:2 173.7(10) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C5H_B:2 -7.6(15) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C5H_B:2 173.7(10) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C8A_B:2 171.7(10) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C8A_B:2 -6.9(14) . . . . ?
C5O_B:2 C6_B:2 C7_B:2 C8H_B:2 4.0(17) . . . . ?
C5H_B:2 C6_B:2 C7_B:2 C8O_B:2 4.0(17) . . . . ?
C5O_B:2 C4A_B:2 C8A_B:2 C8H_B:2 1.7(15) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C8H_B:2 -177.7(9) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C8O_B:2 1.7(15) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C8O_B:2 -177.7(9) . . . . ?
C5O_B:2 C4A_B:2 C8A_B:2 C1_B:2 -179.8(10) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C1_B:2 -179.8(10) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C1_B:2 0.8(15) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 O1_B:2 -171.8(10) . . . . ?
C8H_B:2 C8A_B:2 C1_B:2 O1_B:2 6.7(16) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 O1_B:2 6.7(16) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 C2_B:2 5.5(15) . . . . ?
C8H_B:2 C8A_B:2 C1_B:2 C2_B:2 -176.0(10) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 C2_B:2 -176.0(10) . . . . ?
O1_B:2 C1_B:2 C2_B:2 C3_B:2 171.5(10) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 C3_B:2 -5.8(15) . . . . ?
O1_B:2 C1_B:2 C2_B:2 Pd_B:1 -115.3(10) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 Pd_B:1 67.4(10) . . . . ?
O4_B:2 C4_B:2 C3_B:2 C2_B:2 -171.9(10) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 C2_B:2 6.7(14) . . . . ?
O4_B:2 C4_B:2 C3_B:2 Pd_B:1 114.6(9) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 Pd_B:1 -66.8(9) . . . . ?
C1_B:2 C2_B:2 C3_B:2 C4_B:2 -0.2(15) . . . . ?
Pd_B:1 C2_B:2 C3_B:2 C4_B:2 -90.0(9) . . . . ?
C1_B:2 C2_B:2 C3_B:2 Pd_B:1 89.7(9) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 OA_B:2 173.9(19) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 C8A_B:2 0.9(17) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 OA_B:2 -177.2(18) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 OA_B:2 4(2) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 C7_B:2 -3.7(15) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 C7_B:2 177.8(10) . . . . ?
C6_B:2 C7_B:2 C8H_B:2 C8A_B:2 0.9(17) . . . . ?
C4A_B:2 C8A_B:2 C8H_B:2 C7_B:2 -3.7(15) . . . . ?
C1_B:2 C8A_B:2 C8H_B:2 C7_B:2 177.8(10) . . . . ?
C7_B:2 C6_B:2 C5H_B:2 C4A_B:2 -6.1(17) . . . . ?
C8A_B:2 C4A_B:2 C5H_B:2 C6_B:2 3.2(16) . . . . ?
C4_B:2 C4A_B:2 C5H_B:2 C6_B:2 -177.4(10) . . . . ?
C7_B:2 C6_B:2 C5O_B:2 OB_B:2 177.0(10) . . . . ?
C7_B:2 C6_B:2 C5O_B:2 C4A_B:2 -6.1(17) . . . . ?
C8A_B:2 C4A_B:2 C5O_B:2 OB_B:2 179.9(10) . . . . ?
C4_B:2 C4A_B:2 C5O_B:2 OB_B:2 -0.8(17) . . . . ?
C8A_B:2 C4A_B:2 C5O_B:2 C6_B:2 3.2(16) . . . . ?
C4_B:2 C4A_B:2 C5O_B:2 C6_B:2 -177.4(10) . . . . ?
C11_B:3 P1_B:3 C1A_B:3 C6A_B:3 -80.5(5) . . . . ?
C17_B:3 P1_B:3 C1A_B:3 C6A_B:3 169.9(5) . . . . ?
Pd_B:1 P1_B:3 C1A_B:3 C6A_B:3 38.6(6) . . . . ?
C17_B:3 As1_B:3 C1B_B:3 C6B_B:3 170.4(5) . . . . ?
C11_B:3 As1_B:3 C1B_B:3 C6B_B:3 -80.5(5) . . . . ?
Pd_B:1 As1_B:3 C1B_B:3 C6B_B:3 37.5(5) . . . . ?
C17_B:3 P1_B:3 C11_B:3 C12_B:3 106.8(4) . . . . ?
C1A_B:3 P1_B:3 C11_B:3 C12_B:3 -3.4(5) . . . . ?
Pd_B:1 P1_B:3 C11_B:3 C12_B:3 -121.0(3) . . . . ?
C17_B:3 P1_B:3 C11_B:3 C16_B:3 -76.8(4) . . . . ?
C1A_B:3 P1_B:3 C11_B:3 C16_B:3 173.0(3) . . . . ?
Pd_B:1 P1_B:3 C11_B:3 C16_B:3 55.4(4) . . . . ?
C17_B:3 As1_B:3 C11_B:3 C12_B:3 106.0(3) . . . . ?
C1B_B:3 As1_B:3 C11_B:3 C12_B:3 -3.9(4) . . . . ?
Pd_B:1 As1_B:3 C11_B:3 C12_B:3 -120.4(3) . . . . ?
C17_B:3 As1_B:3 C11_B:3 C16_B:3 -77.3(3) . . . . ?
C1B_B:3 As1_B:3 C11_B:3 C16_B:3 172.9(3) . . . . ?
Pd_B:1 As1_B:3 C11_B:3 C16_B:3 56.3(3) . . . . ?
C16_B:3 C11_B:3 C12_B:3 C13_B:3 0.0 . . . . ?
P1_B:3 C11_B:3 C12_B:3 C13_B:3 176.3(4) . . . . ?
As1_B:3 C11_B:3 C12_B:3 C13_B:3 176.6(4) . . . . ?
C11_B:3 C12_B:3 C13_B:3 C14_B:3 0.0 . . . . ?
C12_B:3 C13_B:3 C14_B:3 C15_B:3 0.0 . . . . ?
C13_B:3 C14_B:3 C15_B:3 C16_B:3 0.0 . . . . ?
C14_B:3 C15_B:3 C16_B:3 C11_B:3 0.0 . . . . ?
C12_B:3 C11_B:3 C16_B:3 C15_B:3 0.0 . . . . ?
P1_B:3 C11_B:3 C16_B:3 C15_B:3 -176.6(4) . . . . ?
As1_B:3 C11_B:3 C16_B:3 C15_B:3 -176.9(3) . . . . ?
C11_B:3 As1_B:3 C17_B:3 C18_B:3 164.6(4) . . . . ?
C1B_B:3 As1_B:3 C17_B:3 C18_B:3 -85.4(4) . . . . ?
Pd_B:1 As1_B:3 C17_B:3 C18_B:3 38.5(4) . . . . ?
C11_B:3 As1_B:3 C17_B:3 C22_B:3 -16.5(5) . . . . ?
C1B_B:3 As1_B:3 C17_B:3 C22_B:3 93.5(5) . . . . ?
Pd_B:1 As1_B:3 C17_B:3 C22_B:3 -142.6(3) . . . . ?
C11_B:3 P1_B:3 C17_B:3 C18_B:3 164.2(4) . . . . ?
C1A_B:3 P1_B:3 C17_B:3 C18_B:3 -84.5(5) . . . . ?
Pd_B:1 P1_B:3 C17_B:3 C18_B:3 38.6(6) . . . . ?
C11_B:3 P1_B:3 C17_B:3 C22_B:3 -17.3(6) . . . . ?
C1A_B:3 P1_B:3 C17_B:3 C22_B:3 94.0(5) . . . . ?
Pd_B:1 P1_B:3 C17_B:3 C22_B:3 -142.9(4) . . . . ?
C22_B:3 C17_B:3 C18_B:3 C19_B:3 0.0 . . . . ?
As1_B:3 C17_B:3 C18_B:3 C19_B:3 179.0(5) . . . . ?
P1_B:3 C17_B:3 C18_B:3 C19_B:3 178.5(5) . . . . ?
C17_B:3 C18_B:3 C19_B:3 C20_B:3 0.0 . . . . ?
C18_B:3 C19_B:3 C20_B:3 C21_B:3 0.0 . . . . ?
C19_B:3 C20_B:3 C21_B:3 C22_B:3 0.0 . . . . ?
C20_B:3 C21_B:3 C22_B:3 C17_B:3 0.0 . . . . ?
C18_B:3 C17_B:3 C22_B:3 C21_B:3 0.0 . . . . ?
As1_B:3 C17_B:3 C22_B:3 C21_B:3 -178.9(5) . . . . ?
P1_B:3 C17_B:3 C22_B:3 C21_B:3 -178.5(6) . . . . ?
P1_B:3 C1A_B:3 C6A_B:3 P2_B:3 -49.6(7) . . . . ?
As1_B:3 C1B_B:3 C6B_B:3 As2_B:3 -48.4(7) . . . . ?
C23_B:3 As2_B:3 C6B_B:3 C1B_B:3 171.3(5) . . . . ?
C29_B:3 As2_B:3 C6B_B:3 C1B_B:3 -82.1(6) . . . . ?
Pd_B:1 As2_B:3 C6B_B:3 C1B_B:3 38.0(6) . . . . ?
C6B_B:3 As2_B:3 C23_B:3 C24_B:3 5.7(4) . . . . ?
C29_B:3 As2_B:3 C23_B:3 C24_B:3 -101.9(3) . . . . ?
Pd_B:1 As2_B:3 C23_B:3 C24_B:3 127.8(2) . . . . ?
C6B_B:3 As2_B:3 C23_B:3 C28_B:3 -174.7(4) . . . . ?
C29_B:3 As2_B:3 C23_B:3 C28_B:3 77.8(3) . . . . ?
Pd_B:1 As2_B:3 C23_B:3 C28_B:3 -52.6(3) . . . . ?
C29_B:3 P2_B:3 C23_B:3 C24_B:3 -100.4(4) . . . . ?
C6A_B:3 P2_B:3 C23_B:3 C24_B:3 6.4(5) . . . . ?
Pd_B:1 P2_B:3 C23_B:3 C24_B:3 126.2(4) . . . . ?
C29_B:3 P2_B:3 C23_B:3 C28_B:3 78.7(4) . . . . ?
C6A_B:3 P2_B:3 C23_B:3 C28_B:3 -174.4(4) . . . . ?
Pd_B:1 P2_B:3 C23_B:3 C28_B:3 -54.7(5) . . . . ?
C28_B:3 C23_B:3 C24_B:3 C25_B:3 0.0 . . . . ?
As2_B:3 C23_B:3 C24_B:3 C25_B:3 179.6(3) . . . . ?
P2_B:3 C23_B:3 C24_B:3 C25_B:3 179.1(4) . . . . ?
C23_B:3 C24_B:3 C25_B:3 C26_B:3 0.0 . . . . ?
C24_B:3 C25_B:3 C26_B:3 C27_B:3 0.0 . . . . ?
C25_B:3 C26_B:3 C27_B:3 C28_B:3 0.0 . . . . ?
C26_B:3 C27_B:3 C28_B:3 C23_B:3 0.0 . . . . ?
C24_B:3 C23_B:3 C28_B:3 C27_B:3 0.0 . . . . ?
As2_B:3 C23_B:3 C28_B:3 C27_B:3 -179.7(3) . . . . ?
P2_B:3 C23_B:3 C28_B:3 C27_B:3 -179.2(3) . . . . ?
C23_B:3 P2_B:3 C29_B:3 C30_B:3 58.8(5) . . . . ?
C6A_B:3 P2_B:3 C29_B:3 C30_B:3 -46.7(5) . . . . ?
Pd_B:1 P2_B:3 C29_B:3 C30_B:3 -163.0(3) . . . . ?
C23_B:3 P2_B:3 C29_B:3 C34_B:3 -120.7(3) . . . . ?
C6A_B:3 P2_B:3 C29_B:3 C34_B:3 133.8(4) . . . . ?
Pd_B:1 P2_B:3 C29_B:3 C34_B:3 17.5(5) . . . . ?
C23_B:3 As2_B:3 C29_B:3 C30_B:3 59.8(3) . . . . ?
C6B_B:3 As2_B:3 C29_B:3 C30_B:3 -48.0(4) . . . . ?
Pd_B:1 As2_B:3 C29_B:3 C30_B:3 -163.4(2) . . . . ?
C23_B:3 As2_B:3 C29_B:3 C34_B:3 -119.5(3) . . . . ?
C6B_B:3 As2_B:3 C29_B:3 C34_B:3 132.7(4) . . . . ?
Pd_B:1 As2_B:3 C29_B:3 C34_B:3 17.3(3) . . . . ?
C34_B:3 C29_B:3 C30_B:3 C31_B:3 0.0 . . . . ?
P2_B:3 C29_B:3 C30_B:3 C31_B:3 -179.5(4) . . . . ?
As2_B:3 C29_B:3 C30_B:3 C31_B:3 -179.3(4) . . . . ?
C29_B:3 C30_B:3 C31_B:3 C32_B:3 0.0 . . . . ?
C30_B:3 C31_B:3 C32_B:3 C33_B:3 0.0 . . . . ?
C31_B:3 C32_B:3 C33_B:3 C34_B:3 0.0 . . . . ?
C32_B:3 C33_B:3 C34_B:3 C29_B:3 0.0 . . . . ?
C30_B:3 C29_B:3 C34_B:3 C33_B:3 0.0 . . . . ?
P2_B:3 C29_B:3 C34_B:3 C33_B:3 179.5(4) . . . . ?
As2_B:3 C29_B:3 C34_B:3 C33_B:3 179.3(3) . . . . ?

_refine_diff_density_max         1.802
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_AR12RT
_database_code_depnum_ccdc_archive 'CCDC 2441625'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 N O3 P Pd'
_chemical_formula_sum            'C33 H30 N O3 P Pd'
_chemical_formula_weight         625.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.850(5)
_cell_length_b                   18.790(4)
_cell_length_c                   27.065(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11620(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18387
_cell_measurement_theta_min      1.313
_cell_measurement_theta_max      31.095

_exptl_crystal_description       Rods
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            199826
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         31.095
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25755
_reflns_number_gt                15915
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq and Ufactors=1.5Ueq for hydroxyl and methyl groups.
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+1.0140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25755
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Pd_A:1 Pd 0.35989(2) 0.38168(2) 0.28125(2) 0.05576(5) Uani 1 1 d . . . . .
P_A:3 P 0.31912(2) 0.27983(3) 0.24736(2) 0.05028(10) Uani 1 1 d . . . . .
C18_A:3 C 0.30288(11) 0.15649(14) 0.30486(9) 0.0667(5) Uani 1 1 d . . . . .
H18_A:3 H 0.334761 0.137412 0.288106 0.080 Uiso 1 1 calc R U . . .
C17_A:3 C 0.27618(14) 0.11757(15) 0.34230(10) 0.0784(7) Uani 1 1 d . . . . .
H17_A:3 H 0.290853 0.073210 0.351176 0.094 Uiso 1 1 calc R U . . .
C16_A:3 C 0.22830(14) 0.14470(19) 0.36603(10) 0.0839(8) Uani 1 1 d . . . . .
H16_A:3 H 0.210296 0.118665 0.390984 0.101 Uiso 1 1 calc R U . . .
C15_A:3 C 0.20689(14) 0.20988(19) 0.35317(11) 0.0869(8) Uani 1 1 d . . . . .
H15_A:3 H 0.173812 0.227517 0.369008 0.104 Uiso 1 1 calc R U . . .
C14_A:3 C 0.23387(11) 0.25019(17) 0.31674(9) 0.0729(6) Uani 1 1 d . . . . .
H14_A:3 H 0.219518 0.295020 0.308678 0.087 Uiso 1 1 calc R U . . .
C13_A:3 C 0.28249(9) 0.22299(12) 0.29243(8) 0.0570(4) Uani 1 1 d . . . . .
C7_A:3 C 0.26500(8) 0.29398(11) 0.19876(8) 0.0531(4) Uani 1 1 d . . . . .
C8_A:3 C 0.27205(10) 0.35205(13) 0.16815(8) 0.0622(5) Uani 1 1 d . . . . .
H8_A:3 H 0.302274 0.384149 0.173888 0.075 Uiso 1 1 calc R U . . .
C9_A:3 C 0.23386(13) 0.36268(16) 0.12857(10) 0.0771(7) Uani 1 1 d . . . . .
H9_A:3 H 0.238788 0.401864 0.107995 0.093 Uiso 1 1 calc R U . . .
C10_A:3 C 0.18956(13) 0.31616(16) 0.11994(10) 0.0791(7) Uani 1 1 d . . . . .
H10_A:3 H 0.164579 0.323169 0.093252 0.095 Uiso 1 1 calc R U . . .
C11_A:3 C 0.18163(11) 0.25847(17) 0.15076(11) 0.0781(7) Uani 1 1 d . . . . .
H11_A:3 H 0.150856 0.227107 0.145128 0.094 Uiso 1 1 calc R U . . .
C12_A:3 C 0.21933(10) 0.24706(14) 0.19010(9) 0.0663(5) Uani 1 1 d . . . . .
H12_A:3 H 0.213991 0.207951 0.210671 0.080 Uiso 1 1 calc R U . . .
C1_A:3 C 0.37208(9) 0.22049(11) 0.21867(7) 0.0534(4) Uani 1 1 d . . . . .
C2_A:3 C 0.42495(11) 0.20998(14) 0.24291(10) 0.0672(5) Uani 1 1 d . . . . .
H2_A:3 H 0.432483 0.234320 0.272143 0.081 Uiso 1 1 calc R U . . .
C3_A:3 C 0.46642(12) 0.16399(16) 0.22425(11) 0.0793(7) Uani 1 1 d . . . . .
H3_A:3 H 0.501253 0.156392 0.241227 0.095 Uiso 1 1 calc R U . . .
C4_A:3 C 0.45585(13) 0.12924(15) 0.18011(11) 0.0796(8) Uani 1 1 d . . . . .
H4_A:3 H 0.483472 0.097848 0.167396 0.096 Uiso 1 1 calc R U . . .
C5_A:3 C 0.40494(13) 0.14103(17) 0.15529(11) 0.0804(8) Uani 1 1 d . . . . .
H5_A:3 H 0.398579 0.118838 0.125055 0.096 Uiso 1 1 calc R U . . .
C6_A:3 C 0.36248(11) 0.18579(14) 0.17462(9) 0.0663(5) Uani 1 1 d . . . . .
H6_A:3 H 0.327418 0.192383 0.157786 0.080 Uiso 1 1 calc R U . . .
O4_A:2 O 0.20323(9) 0.43324(15) 0.28966(11) 0.1095(8) Uani 1 1 d . . . . .
C4_A:2 C 0.25362(11) 0.45617(16) 0.28699(11) 0.0763(7) Uani 1 1 d . . . . .
C4A_A:2 C 0.27177(12) 0.50099(15) 0.24484(12) 0.0767(7) Uani 1 1 d . . . . .
C6_A:2 C 0.2520(2) 0.5449(2) 0.16437(18) 0.1179(14) Uani 1 1 d . . . . .
H6_A:2 H 0.226761 0.549734 0.137647 0.142 Uiso 1 1 calc R U . . .
C7_A:2 C 0.3065(3) 0.5732(2) 0.16158(17) 0.1156(14) Uani 1 1 d . . . . .
H7_A:2 H 0.318574 0.595513 0.132656 0.139 Uiso 1 1 calc R U . . .
C8A_A:2 C 0.32763(13) 0.53172(15) 0.24458(13) 0.0808(7) Uani 1 1 d . . . . .
C1_A:2 C 0.36658(12) 0.52516(17) 0.28753(13) 0.0833(8) Uani 1 1 d . . . . .
O1_A:2 O 0.41270(12) 0.56136(15) 0.29002(14) 0.1268(11) Uani 1 1 d . . . . .
C2_A:2 C 0.35066(11) 0.47563(17) 0.32550(11) 0.0790(7) Uani 1 1 d . . . . .
H2_A:2 H 0.376098 0.467047 0.351652 0.095 Uiso 1 1 calc R U . . .
C3_A:2 C 0.29664(11) 0.44002(16) 0.32324(10) 0.0740(6) Uani 1 1 d . . . . .
H3_A:2 H 0.288749 0.404608 0.346303 0.089 Uiso 1 1 calc R U . . .
C8O_A:2 C 0.3444(2) 0.56910(18) 0.20171(19) 0.1076(12) Uani 1 1 d . . . . .
OA_A:2 O 0.39620(16) 0.5999(2) 0.2003(2) 0.1561(15) Uani 1 1 d . . . . .
HA_A:2 H 0.418150 0.580376 0.220069 0.234 Uiso 1 1 calc R U . . .
C5H_A:2 C 0.23384(18) 0.51024(19) 0.20480(15) 0.0988(10) Uani 1 1 d . . . . .
H5H_A:2 H 0.195949 0.492294 0.206233 0.119 Uiso 1 1 calc R U . . .
N_A:4 N 0.49237(9) 0.37939(13) 0.25051(9) 0.0744(5) Uani 1 1 d . . . . .
C_A:4 C 0.44419(10) 0.37729(14) 0.26106(10) 0.0677(6) Uani 1 1 d . . . . .
C1_A:4 C 0.55418(10) 0.38778(17) 0.23790(11) 0.0747(7) Uani 1 1 d . . . . .
C2_A:4 C 0.56592(14) 0.3449(2) 0.19213(12) 0.0970(10) Uani 1 1 d . . . . .
H2A_A:4 H 0.561002 0.295200 0.199337 0.146 Uiso 1 1 calc R U . . .
H2B_A:4 H 0.605272 0.353318 0.181168 0.146 Uiso 1 1 calc R U . . .
H2C_A:4 H 0.539005 0.358654 0.166635 0.146 Uiso 1 1 calc R U . . .
C3_A:4 C 0.56462(15) 0.4655(2) 0.22968(19) 0.1132(13) Uani 1 1 d . . . . .
H3A_A:4 H 0.538866 0.482494 0.204267 0.170 Uiso 1 1 calc R U . . .
H3B_A:4 H 0.604500 0.472845 0.219749 0.170 Uiso 1 1 calc R U . . .
H3C_A:4 H 0.557205 0.491019 0.259767 0.170 Uiso 1 1 calc R U . . .
C4_A:4 C 0.58930(14) 0.3589(3) 0.28079(12) 0.1056(12) Uani 1 1 d . . . . .
H4A_A:4 H 0.580447 0.385655 0.310058 0.158 Uiso 1 1 calc R U . . .
H4B_A:4 H 0.630303 0.362851 0.273551 0.158 Uiso 1 1 calc R U . . .
H4C_A:4 H 0.579459 0.309776 0.285989 0.158 Uiso 1 1 calc R U . . .
Pd_B:1 Pd 0.09728(2) 0.22014(2) 0.46089(2) 0.05118(5) Uani 1 1 d . . . . .
O4_B:2 O -0.05695(8) 0.16076(14) 0.47745(9) 0.0944(6) Uani 1 1 d . . . . .
C4_B:2 C -0.00653(10) 0.13910(15) 0.47662(10) 0.0684(6) Uani 1 1 d . . . . .
C4A_B:2 C 0.01866(11) 0.09930(14) 0.51931(10) 0.0678(5) Uani 1 1 d . . . . .
C6_B:2 C 0.01071(19) 0.0588(2) 0.60215(15) 0.1074(11) Uani 1 1 d . . . . .
H6_B:2 H -0.010877 0.055089 0.631168 0.129 Uiso 1 1 calc R U . . .
C7_B:2 C 0.06506(19) 0.03024(19) 0.60049(14) 0.1006(10) Uani 1 1 d . . . . .
H7_B:2 H 0.080793 0.008897 0.628505 0.121 Uiso 1 1 calc R U . . .
C8A_B:2 C 0.07442(11) 0.06819(13) 0.51554(10) 0.0662(5) Uani 1 1 d . . . . .
C1_B:2 C 0.10841(11) 0.07162(14) 0.46888(10) 0.0685(6) Uani 1 1 d . . . . .
O1_B:2 O 0.15423(10) 0.03693(12) 0.46414(9) 0.0906(6) Uani 1 1 d . . . . .
C2_B:2 C 0.08543(11) 0.11542(13) 0.42987(9) 0.0645(5) Uani 1 1 d . . . . .
H2_B:2 H 0.106887 0.120791 0.400914 0.077 Uiso 1 1 calc R U . . .
C3_B:2 C 0.03124(10) 0.15035(14) 0.43449(9) 0.0635(5) Uani 1 1 d . . . . .
H3_B:2 H 0.019391 0.181534 0.409758 0.076 Uiso 1 1 calc R U . . .
C8O_B:2 C 0.09772(14) 0.03272(16) 0.55664(13) 0.0820(7) Uani 1 1 d . . . . .
OA_B:2 O 0.14910(12) 0.00166(16) 0.55594(11) 0.1121(8) Uani 1 1 d . . . . .
HA_B:2 H 0.167900 0.016074 0.532153 0.168 Uiso 1 1 calc R U . . .
C5H_B:2 C -0.01349(15) 0.0931(2) 0.56239(13) 0.0910(8) Uani 1 1 d . . . . .
H5H_B:2 H -0.051059 0.111913 0.564353 0.109 Uiso 1 1 calc R U . . .
P_B:3 P 0.05691(2) 0.33059(3) 0.47796(2) 0.05139(11) Uani 1 1 d . . . . .
C18_B:3 C 0.00693(11) 0.43897(13) 0.41943(9) 0.0640(5) Uani 1 1 d . . . . .
H18_B:3 H 0.035489 0.468987 0.432284 0.077 Uiso 1 1 calc R U . . .
C17_B:3 C -0.03390(12) 0.46523(15) 0.38580(10) 0.0720(6) Uani 1 1 d . . . . .
H17_B:3 H -0.032488 0.512671 0.376079 0.086 Uiso 1 1 calc R U . . .
C16_B:3 C -0.07586(12) 0.42134(16) 0.36720(10) 0.0766(7) Uani 1 1 d . . . . .
H16_B:3 H -0.102668 0.438609 0.344295 0.092 Uiso 1 1 calc R U . . .
C15_B:3 C -0.07867(12) 0.35184(16) 0.38213(11) 0.0756(6) Uani 1 1 d . . . . .
H15_B:3 H -0.108099 0.322471 0.369975 0.091 Uiso 1 1 calc R U . . .
C14_B:3 C -0.03847(10) 0.32510(14) 0.41488(9) 0.0647(5) Uani 1 1 d . . . . .
H14_B:3 H -0.040456 0.277644 0.424486 0.078 Uiso 1 1 calc R U . . .
C13_B:3 C 0.00505(9) 0.36862(12) 0.43365(7) 0.0550(4) Uani 1 1 d . . . . .
C7_B:3 C 0.01562(10) 0.33330(13) 0.53542(7) 0.0579(4) Uani 1 1 d . . . . .
C8_B:3 C 0.03272(16) 0.2897(2) 0.57333(12) 0.1025(12) Uani 1 1 d . . . . .
H8_B:3 H 0.065062 0.260085 0.569721 0.123 Uiso 1 1 calc R U . . .
C9_B:3 C 0.0011(2) 0.2902(3) 0.61737(14) 0.149(2) Uani 1 1 d . . . . .
H9_B:3 H 0.012855 0.261162 0.643378 0.179 Uiso 1 1 calc R U . . .
C10_B:3 C -0.04684(18) 0.3325(3) 0.62282(13) 0.1172(14) Uani 1 1 d . . . . .
H10_B:3 H -0.067889 0.331732 0.652227 0.141 Uiso 1 1 calc R U . . .
C11_B:3 C -0.06393(14) 0.37589(19) 0.58537(11) 0.0868(8) Uani 1 1 d . . . . .
H11_B:3 H -0.096334 0.405320 0.589195 0.104 Uiso 1 1 calc R U . . .
C12_B:3 C -0.03297(11) 0.37604(14) 0.54167(9) 0.0673(6) Uani 1 1 d . . . . .
H12_B:3 H -0.045013 0.405423 0.515952 0.081 Uiso 1 1 calc R U . . .
C1_B:3 C 0.11151(9) 0.40065(12) 0.48313(8) 0.0559(4) Uani 1 1 d . . . . .
C2_B:3 C 0.14986(12) 0.41081(15) 0.44362(10) 0.0728(6) Uani 1 1 d . . . . .
H2_B:3 H 0.147184 0.381549 0.415995 0.087 Uiso 1 1 calc R U . . .
C3_B:3 C 0.19165(13) 0.46366(16) 0.44501(14) 0.0860(8) Uani 1 1 d . . . . .
H3_B:3 H 0.216392 0.470358 0.418127 0.103 Uiso 1 1 calc R U . . .
C4_B:3 C 0.19697(13) 0.50658(17) 0.48598(16) 0.0937(10) Uani 1 1 d . . . . .
H4_B:3 H 0.225642 0.541670 0.487130 0.112 Uiso 1 1 calc R U . . .
C5_B:3 C 0.15993(15) 0.4972(2) 0.52475(14) 0.0947(9) Uani 1 1 d . . . . .
H5_B:3 H 0.162998 0.526513 0.552328 0.114 Uiso 1 1 calc R U . . .
C6_B:3 C 0.11749(12) 0.44421(16) 0.52352(10) 0.0747(6) Uani 1 1 d . . . . .
H6_B:3 H 0.092768 0.438176 0.550491 0.090 Uiso 1 1 calc R U . . .
N_B:4 N 0.22881(8) 0.25536(12) 0.48615(8) 0.0661(4) Uani 1 1 d . . . . .
C_B:4 C 0.18151(9) 0.24101(13) 0.47773(9) 0.0601(5) Uani 1 1 d . . . . .
C1_B:4 C 0.28940(10) 0.27644(14) 0.49557(11) 0.0714(6) Uani 1 1 d . . . . .
C2_B:4 C 0.28870(18) 0.3266(3) 0.53857(17) 0.1209(15) Uani 1 1 d . . . . .
H2A_B:4 H 0.258952 0.361903 0.533581 0.181 Uiso 1 1 calc R U . . .
H2B_B:4 H 0.326145 0.349369 0.541401 0.181 Uiso 1 1 calc R U . . .
H2C_B:4 H 0.280565 0.300522 0.568310 0.181 Uiso 1 1 calc R U . . .
C3_B:4 C 0.32297(15) 0.2107(2) 0.5081(3) 0.1344(19) Uani 1 1 d . . . . .
H3A_B:4 H 0.309082 0.191764 0.538866 0.202 Uiso 1 1 calc R U . . .
H3B_B:4 H 0.363792 0.222054 0.510951 0.202 Uiso 1 1 calc R U . . .
H3C_B:4 H 0.317632 0.175958 0.482453 0.202 Uiso 1 1 calc R U . . .
C4_B:4 C 0.31235(15) 0.3106(3) 0.44944(17) 0.1321(18) Uani 1 1 d . . . . .
H4A_B:4 H 0.306065 0.279309 0.421887 0.198 Uiso 1 1 calc R U . . .
H4B_B:4 H 0.353477 0.319576 0.453051 0.198 Uiso 1 1 calc R U . . .
H4C_B:4 H 0.292194 0.354655 0.443833 0.198 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
Pd_A:1 C_A:4 2.004(2) . ?
Pd_A:1 C3_A:2 2.141(2) . ?
Pd_A:1 C2_A:2 2.144(3) . ?
Pd_A:1 P_A:3 2.3177(6) . ?
P_A:3 C1_A:3 1.819(2) . ?
P_A:3 C13_A:3 1.825(2) . ?
P_A:3 C7_A:3 1.825(2) . ?
C18_A:3 C13_A:3 1.375(4) . ?
C18_A:3 C17_A:3 1.391(3) . ?
C18_A:3 H18_A:3 0.9300 . ?
C17_A:3 C16_A:3 1.367(4) . ?
C17_A:3 H17_A:3 0.9300 . ?
C16_A:3 C15_A:3 1.364(5) . ?
C16_A:3 H16_A:3 0.9300 . ?
C15_A:3 C14_A:3 1.388(4) . ?
C15_A:3 H15_A:3 0.9300 . ?
C14_A:3 C13_A:3 1.389(3) . ?
C14_A:3 H14_A:3 0.9300 . ?
C7_A:3 C8_A:3 1.379(3) . ?
C7_A:3 C12_A:3 1.386(3) . ?
C8_A:3 C9_A:3 1.396(3) . ?
C8_A:3 H8_A:3 0.9300 . ?
C9_A:3 C10_A:3 1.358(4) . ?
C9_A:3 H9_A:3 0.9300 . ?
C10_A:3 C11_A:3 1.380(5) . ?
C10_A:3 H10_A:3 0.9300 . ?
C11_A:3 C12_A:3 1.386(3) . ?
C11_A:3 H11_A:3 0.9300 . ?
C12_A:3 H12_A:3 0.9300 . ?
C1_A:3 C6_A:3 1.376(3) . ?
C1_A:3 C2_A:3 1.389(3) . ?
C2_A:3 C3_A:3 1.378(4) . ?
C2_A:3 H2_A:3 0.9300 . ?
C3_A:3 C4_A:3 1.383(4) . ?
C3_A:3 H3_A:3 0.9300 . ?
C4_A:3 C5_A:3 1.361(4) . ?
C4_A:3 H4_A:3 0.9300 . ?
C5_A:3 C6_A:3 1.386(3) . ?
C5_A:3 H5_A:3 0.9300 . ?
C6_A:3 H6_A:3 0.9300 . ?
O4_A:2 C4_A:2 1.231(3) . ?
C4_A:2 C3_A:2 1.422(4) . ?
C4_A:2 C4A_A:2 1.478(4) . ?
C4A_A:2 C5H_A:2 1.398(5) . ?
C4A_A:2 C8A_A:2 1.401(4) . ?
C6_A:2 C5H_A:2 1.340(6) . ?
C6_A:2 C7_A:2 1.354(7) . ?
C6_A:2 H6_A:2 0.9300 . ?
C7_A:2 C8O_A:2 1.392(7) . ?
C7_A:2 H7_A:2 0.9300 . ?
C8A_A:2 C8O_A:2 1.410(6) . ?
C8A_A:2 C1_A:2 1.469(5) . ?
C1_A:2 O1_A:2 1.256(3) . ?
C1_A:2 C2_A:2 1.433(5) . ?
C2_A:2 C3_A:2 1.405(4) . ?
C2_A:2 H2_A:2 0.9300 . ?
C3_A:2 H3_A:2 0.9300 . ?
C8O_A:2 OA_A:2 1.318(5) . ?
OA_A:2 HA_A:2 0.8200 . ?
C5H_A:2 H5H_A:2 0.9300 . ?
N_A:4 C_A:4 1.138(3) . ?
N_A:4 C1_A:4 1.462(3) . ?
C1_A:4 C3_A:4 1.496(5) . ?
C1_A:4 C2_A:4 1.502(4) . ?
C1_A:4 C4_A:4 1.512(4) . ?
C2_A:4 H2A_A:4 0.9600 . ?
C2_A:4 H2B_A:4 0.9600 . ?
C2_A:4 H2C_A:4 0.9600 . ?
C3_A:4 H3A_A:4 0.9600 . ?
C3_A:4 H3B_A:4 0.9600 . ?
C3_A:4 H3C_A:4 0.9600 . ?
C4_A:4 H4A_A:4 0.9600 . ?
C4_A:4 H4B_A:4 0.9600 . ?
C4_A:4 H4C_A:4 0.9600 . ?
Pd_B:1 C_B:4 2.016(2) . ?
Pd_B:1 C3_B:2 2.123(2) . ?
Pd_B:1 C2_B:2 2.156(2) . ?
Pd_B:1 P_B:3 2.3177(7) . ?
O4_B:2 C4_B:2 1.222(3) . ?
C4_B:2 C3_B:2 1.445(4) . ?
C4_B:2 C4A_B:2 1.492(4) . ?
C4A_B:2 C5H_B:2 1.383(4) . ?
C4A_B:2 C8A_B:2 1.405(4) . ?
C6_B:2 C7_B:2 1.354(6) . ?
C6_B:2 C5H_B:2 1.370(5) . ?
C6_B:2 H6_B:2 0.9300 . ?
C7_B:2 C8O_B:2 1.403(5) . ?
C7_B:2 H7_B:2 0.9300 . ?
C8A_B:2 C8O_B:2 1.402(4) . ?
C8A_B:2 C1_B:2 1.484(4) . ?
C1_B:2 O1_B:2 1.240(3) . ?
C1_B:2 C2_B:2 1.438(4) . ?
C2_B:2 C3_B:2 1.407(3) . ?
C2_B:2 H2_B:2 0.9300 . ?
C3_B:2 H3_B:2 0.9300 . ?
C8O_B:2 OA_B:2 1.311(4) . ?
OA_B:2 HA_B:2 0.8200 . ?
C5H_B:2 H5H_B:2 0.9300 . ?
P_B:3 C1_B:3 1.819(2) . ?
P_B:3 C7_B:3 1.820(2) . ?
P_B:3 C13_B:3 1.831(2) . ?
C18_B:3 C13_B:3 1.377(3) . ?
C18_B:3 C17_B:3 1.394(3) . ?
C18_B:3 H18_B:3 0.9300 . ?
C17_B:3 C16_B:3 1.361(4) . ?
C17_B:3 H17_B:3 0.9300 . ?
C16_B:3 C15_B:3 1.369(4) . ?
C16_B:3 H16_B:3 0.9300 . ?
C15_B:3 C14_B:3 1.372(3) . ?
C15_B:3 H15_B:3 0.9300 . ?
C14_B:3 C13_B:3 1.384(3) . ?
C14_B:3 H14_B:3 0.9300 . ?
C7_B:3 C8_B:3 1.370(4) . ?
C7_B:3 C12_B:3 1.381(3) . ?
C8_B:3 C9_B:3 1.394(5) . ?
C8_B:3 H8_B:3 0.9300 . ?
C9_B:3 C10_B:3 1.361(6) . ?
C9_B:3 H9_B:3 0.9300 . ?
C10_B:3 C11_B:3 1.358(5) . ?
C10_B:3 H10_B:3 0.9300 . ?
C11_B:3 C12_B:3 1.378(3) . ?
C11_B:3 H11_B:3 0.9300 . ?
C12_B:3 H12_B:3 0.9300 . ?
C1_B:3 C6_B:3 1.373(3) . ?
C1_B:3 C2_B:3 1.396(3) . ?
C2_B:3 C3_B:3 1.378(4) . ?
C2_B:3 H2_B:3 0.9300 . ?
C3_B:3 C4_B:3 1.377(5) . ?
C3_B:3 H3_B:3 0.9300 . ?
C4_B:3 C5_B:3 1.360(5) . ?
C4_B:3 H4_B:3 0.9300 . ?
C5_B:3 C6_B:3 1.391(4) . ?
C5_B:3 H5_B:3 0.9300 . ?
C6_B:3 H6_B:3 0.9300 . ?
N_B:4 C_B:4 1.137(3) . ?
N_B:4 C1_B:4 1.463(3) . ?
C1_B:4 C3_B:4 1.493(4) . ?
C1_B:4 C2_B:4 1.497(5) . ?
C1_B:4 C4_B:4 1.498(5) . ?
C2_B:4 H2A_B:4 0.9600 . ?
C2_B:4 H2B_B:4 0.9600 . ?
C2_B:4 H2C_B:4 0.9600 . ?
C3_B:4 H3A_B:4 0.9600 . ?
C3_B:4 H3B_B:4 0.9600 . ?
C3_B:4 H3C_B:4 0.9600 . ?
C4_B:4 H4A_B:4 0.9600 . ?
C4_B:4 H4B_B:4 0.9600 . ?
C4_B:4 H4C_B:4 0.9600 . ?

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
C_A:4 Pd_A:1 C3_A:2 144.57(10) . . ?
C_A:4 Pd_A:1 C2_A:2 106.31(10) . . ?
C3_A:2 Pd_A:1 C2_A:2 38.30(10) . . ?
C_A:4 Pd_A:1 P_A:3 104.14(8) . . ?
C3_A:2 Pd_A:1 P_A:3 111.20(7) . . ?
C2_A:2 Pd_A:1 P_A:3 149.49(8) . . ?
C1_A:3 P_A:3 C13_A:3 103.40(10) . . ?
C1_A:3 P_A:3 C7_A:3 103.44(9) . . ?
C13_A:3 P_A:3 C7_A:3 104.85(10) . . ?
C1_A:3 P_A:3 Pd_A:1 114.06(7) . . ?
C13_A:3 P_A:3 Pd_A:1 113.78(7) . . ?
C7_A:3 P_A:3 Pd_A:1 115.93(7) . . ?
C13_A:3 C18_A:3 C17_A:3 120.5(2) . . ?
C13_A:3 C18_A:3 H18_A:3 119.8 . . ?
C17_A:3 C18_A:3 H18_A:3 119.8 . . ?
C16_A:3 C17_A:3 C18_A:3 119.8(3) . . ?
C16_A:3 C17_A:3 H17_A:3 120.1 . . ?
C18_A:3 C17_A:3 H17_A:3 120.1 . . ?
C15_A:3 C16_A:3 C17_A:3 120.1(2) . . ?
C15_A:3 C16_A:3 H16_A:3 119.9 . . ?
C17_A:3 C16_A:3 H16_A:3 119.9 . . ?
C16_A:3 C15_A:3 C14_A:3 120.8(3) . . ?
C16_A:3 C15_A:3 H15_A:3 119.6 . . ?
C14_A:3 C15_A:3 H15_A:3 119.6 . . ?
C15_A:3 C14_A:3 C13_A:3 119.4(3) . . ?
C15_A:3 C14_A:3 H14_A:3 120.3 . . ?
C13_A:3 C14_A:3 H14_A:3 120.3 . . ?
C18_A:3 C13_A:3 C14_A:3 119.3(2) . . ?
C18_A:3 C13_A:3 P_A:3 122.68(17) . . ?
C14_A:3 C13_A:3 P_A:3 117.93(19) . . ?
C8_A:3 C7_A:3 C12_A:3 119.3(2) . . ?
C8_A:3 C7_A:3 P_A:3 117.97(16) . . ?
C12_A:3 C7_A:3 P_A:3 122.64(17) . . ?
C7_A:3 C8_A:3 C9_A:3 120.1(2) . . ?
C7_A:3 C8_A:3 H8_A:3 120.0 . . ?
C9_A:3 C8_A:3 H8_A:3 120.0 . . ?
C10_A:3 C9_A:3 C8_A:3 120.4(3) . . ?
C10_A:3 C9_A:3 H9_A:3 119.8 . . ?
C8_A:3 C9_A:3 H9_A:3 119.8 . . ?
C9_A:3 C10_A:3 C11_A:3 120.0(2) . . ?
C9_A:3 C10_A:3 H10_A:3 120.0 . . ?
C11_A:3 C10_A:3 H10_A:3 120.0 . . ?
C10_A:3 C11_A:3 C12_A:3 120.3(3) . . ?
C10_A:3 C11_A:3 H11_A:3 119.9 . . ?
C12_A:3 C11_A:3 H11_A:3 119.9 . . ?
C7_A:3 C12_A:3 C11_A:3 120.0(3) . . ?
C7_A:3 C12_A:3 H12_A:3 120.0 . . ?
C11_A:3 C12_A:3 H12_A:3 120.0 . . ?
C6_A:3 C1_A:3 C2_A:3 118.7(2) . . ?
C6_A:3 C1_A:3 P_A:3 123.64(17) . . ?
C2_A:3 C1_A:3 P_A:3 117.65(17) . . ?
C3_A:3 C2_A:3 C1_A:3 120.9(3) . . ?
C3_A:3 C2_A:3 H2_A:3 119.5 . . ?
C1_A:3 C2_A:3 H2_A:3 119.5 . . ?
C2_A:3 C3_A:3 C4_A:3 119.5(2) . . ?
C2_A:3 C3_A:3 H3_A:3 120.2 . . ?
C4_A:3 C3_A:3 H3_A:3 120.2 . . ?
C5_A:3 C4_A:3 C3_A:3 119.9(2) . . ?
C5_A:3 C4_A:3 H4_A:3 120.0 . . ?
C3_A:3 C4_A:3 H4_A:3 120.0 . . ?
C4_A:3 C5_A:3 C6_A:3 120.7(3) . . ?
C4_A:3 C5_A:3 H5_A:3 119.7 . . ?
C6_A:3 C5_A:3 H5_A:3 119.7 . . ?
C1_A:3 C6_A:3 C5_A:3 120.2(2) . . ?
C1_A:3 C6_A:3 H6_A:3 119.9 . . ?
C5_A:3 C6_A:3 H6_A:3 119.9 . . ?
O4_A:2 C4_A:2 C3_A:2 122.1(3) . . ?
O4_A:2 C4_A:2 C4A_A:2 120.5(3) . . ?
C3_A:2 C4_A:2 C4A_A:2 117.4(2) . . ?
C5H_A:2 C4A_A:2 C8A_A:2 120.6(3) . . ?
C5H_A:2 C4A_A:2 C4_A:2 119.7(3) . . ?
C8A_A:2 C4A_A:2 C4_A:2 119.6(3) . . ?
C5H_A:2 C6_A:2 C7_A:2 121.4(4) . . ?
C5H_A:2 C6_A:2 H6_A:2 119.3 . . ?
C7_A:2 C6_A:2 H6_A:2 119.3 . . ?
C6_A:2 C7_A:2 C8O_A:2 120.5(4) . . ?
C6_A:2 C7_A:2 H7_A:2 119.8 . . ?
C8O_A:2 C7_A:2 H7_A:2 119.8 . . ?
C4A_A:2 C8A_A:2 C8O_A:2 117.2(3) . . ?
C4A_A:2 C8A_A:2 C1_A:2 120.9(3) . . ?
C8O_A:2 C8A_A:2 C1_A:2 121.9(3) . . ?
O1_A:2 C1_A:2 C2_A:2 121.7(3) . . ?
O1_A:2 C1_A:2 C8A_A:2 120.3(4) . . ?
C2_A:2 C1_A:2 C8A_A:2 117.9(2) . . ?
C3_A:2 C2_A:2 C1_A:2 120.1(3) . . ?
C3_A:2 C2_A:2 Pd_A:1 70.74(14) . . ?
C1_A:2 C2_A:2 Pd_A:1 96.27(17) . . ?
C3_A:2 C2_A:2 H2_A:2 120.0 . . ?
C1_A:2 C2_A:2 H2_A:2 120.0 . . ?
Pd_A:1 C2_A:2 H2_A:2 102.8 . . ?
C2_A:2 C3_A:2 C4_A:2 122.4(3) . . ?
C2_A:2 C3_A:2 Pd_A:1 70.97(14) . . ?
C4_A:2 C3_A:2 Pd_A:1 102.10(17) . . ?
C2_A:2 C3_A:2 H3_A:2 118.8 . . ?
C4_A:2 C3_A:2 H3_A:2 118.8 . . ?
Pd_A:1 C3_A:2 H3_A:2 96.9 . . ?
OA_A:2 C8O_A:2 C7_A:2 120.8(5) . . ?
OA_A:2 C8O_A:2 C8A_A:2 119.1(5) . . ?
C7_A:2 C8O_A:2 C8A_A:2 120.0(4) . . ?
C8O_A:2 OA_A:2 HA_A:2 109.5 . . ?
C6_A:2 C5H_A:2 C4A_A:2 120.1(4) . . ?
C6_A:2 C5H_A:2 H5H_A:2 120.0 . . ?
C4A_A:2 C5H_A:2 H5H_A:2 120.0 . . ?
C_A:4 N_A:4 C1_A:4 175.7(3) . . ?
N_A:4 C_A:4 Pd_A:1 175.5(2) . . ?
N_A:4 C1_A:4 C3_A:4 107.1(2) . . ?
N_A:4 C1_A:4 C2_A:4 107.9(2) . . ?
C3_A:4 C1_A:4 C2_A:4 111.9(3) . . ?
N_A:4 C1_A:4 C4_A:4 107.2(2) . . ?
C3_A:4 C1_A:4 C4_A:4 112.3(3) . . ?
C2_A:4 C1_A:4 C4_A:4 110.2(3) . . ?
C1_A:4 C2_A:4 H2A_A:4 109.5 . . ?
C1_A:4 C2_A:4 H2B_A:4 109.5 . . ?
H2A_A:4 C2_A:4 H2B_A:4 109.5 . . ?
C1_A:4 C2_A:4 H2C_A:4 109.5 . . ?
H2A_A:4 C2_A:4 H2C_A:4 109.5 . . ?
H2B_A:4 C2_A:4 H2C_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3A_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3B_A:4 109.5 . . ?
H3A_A:4 C3_A:4 H3B_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3C_A:4 109.5 . . ?
H3A_A:4 C3_A:4 H3C_A:4 109.5 . . ?
H3B_A:4 C3_A:4 H3C_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4A_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4B_A:4 109.5 . . ?
H4A_A:4 C4_A:4 H4B_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4C_A:4 109.5 . . ?
H4A_A:4 C4_A:4 H4C_A:4 109.5 . . ?
H4B_A:4 C4_A:4 H4C_A:4 109.5 . . ?
C_B:4 Pd_B:1 C3_B:2 151.00(10) . . ?
C_B:4 Pd_B:1 C2_B:2 112.67(10) . . ?
C3_B:2 Pd_B:1 C2_B:2 38.38(9) . . ?
C_B:4 Pd_B:1 P_B:3 99.25(7) . . ?
C3_B:2 Pd_B:1 P_B:3 109.71(7) . . ?
C2_B:2 Pd_B:1 P_B:3 147.64(7) . . ?
O4_B:2 C4_B:2 C3_B:2 121.9(3) . . ?
O4_B:2 C4_B:2 C4A_B:2 121.1(3) . . ?
C3_B:2 C4_B:2 C4A_B:2 117.0(2) . . ?
C5H_B:2 C4A_B:2 C8A_B:2 120.5(3) . . ?
C5H_B:2 C4A_B:2 C4_B:2 119.4(3) . . ?
C8A_B:2 C4A_B:2 C4_B:2 120.1(2) . . ?
C7_B:2 C6_B:2 C5H_B:2 122.0(3) . . ?
C7_B:2 C6_B:2 H6_B:2 119.0 . . ?
C5H_B:2 C6_B:2 H6_B:2 119.0 . . ?
C6_B:2 C7_B:2 C8O_B:2 120.2(3) . . ?
C6_B:2 C7_B:2 H7_B:2 119.9 . . ?
C8O_B:2 C7_B:2 H7_B:2 119.9 . . ?
C8O_B:2 C8A_B:2 C4A_B:2 119.0(3) . . ?
C8O_B:2 C8A_B:2 C1_B:2 119.8(3) . . ?
C4A_B:2 C8A_B:2 C1_B:2 121.2(2) . . ?
O1_B:2 C1_B:2 C2_B:2 122.2(3) . . ?
O1_B:2 C1_B:2 C8A_B:2 120.5(3) . . ?
C2_B:2 C1_B:2 C8A_B:2 117.3(2) . . ?
C3_B:2 C2_B:2 C1_B:2 121.5(2) . . ?
C3_B:2 C2_B:2 Pd_B:1 69.53(13) . . ?
C1_B:2 C2_B:2 Pd_B:1 100.99(16) . . ?
C3_B:2 C2_B:2 H2_B:2 119.2 . . ?
C1_B:2 C2_B:2 H2_B:2 119.2 . . ?
Pd_B:1 C2_B:2 H2_B:2 99.4 . . ?
C2_B:2 C3_B:2 C4_B:2 121.8(2) . . ?
C2_B:2 C3_B:2 Pd_B:1 72.09(13) . . ?
C4_B:2 C3_B:2 Pd_B:1 104.44(16) . . ?
C2_B:2 C3_B:2 H3_B:2 119.1 . . ?
C4_B:2 C3_B:2 H3_B:2 119.1 . . ?
Pd_B:1 C3_B:2 H3_B:2 93.4 . . ?
OA_B:2 C8O_B:2 C8A_B:2 122.7(3) . . ?
OA_B:2 C8O_B:2 C7_B:2 118.3(3) . . ?
C8A_B:2 C8O_B:2 C7_B:2 119.0(3) . . ?
C8O_B:2 OA_B:2 HA_B:2 109.5 . . ?
C6_B:2 C5H_B:2 C4A_B:2 119.2(3) . . ?
C6_B:2 C5H_B:2 H5H_B:2 120.4 . . ?
C4A_B:2 C5H_B:2 H5H_B:2 120.4 . . ?
C1_B:3 P_B:3 C7_B:3 105.64(10) . . ?
C1_B:3 P_B:3 C13_B:3 102.23(10) . . ?
C7_B:3 P_B:3 C13_B:3 102.31(10) . . ?
C1_B:3 P_B:3 Pd_B:1 112.97(7) . . ?
C7_B:3 P_B:3 Pd_B:1 113.69(8) . . ?
C13_B:3 P_B:3 Pd_B:1 118.46(7) . . ?
C13_B:3 C18_B:3 C17_B:3 120.1(2) . . ?
C13_B:3 C18_B:3 H18_B:3 120.0 . . ?
C17_B:3 C18_B:3 H18_B:3 120.0 . . ?
C16_B:3 C17_B:3 C18_B:3 119.9(3) . . ?
C16_B:3 C17_B:3 H17_B:3 120.0 . . ?
C18_B:3 C17_B:3 H17_B:3 120.0 . . ?
C17_B:3 C16_B:3 C15_B:3 120.1(2) . . ?
C17_B:3 C16_B:3 H16_B:3 119.9 . . ?
C15_B:3 C16_B:3 H16_B:3 119.9 . . ?
C16_B:3 C15_B:3 C14_B:3 120.6(2) . . ?
C16_B:3 C15_B:3 H15_B:3 119.7 . . ?
C14_B:3 C15_B:3 H15_B:3 119.7 . . ?
C15_B:3 C14_B:3 C13_B:3 120.1(2) . . ?
C15_B:3 C14_B:3 H14_B:3 119.9 . . ?
C13_B:3 C14_B:3 H14_B:3 119.9 . . ?
C18_B:3 C13_B:3 C14_B:3 119.1(2) . . ?
C18_B:3 C13_B:3 P_B:3 122.50(17) . . ?
C14_B:3 C13_B:3 P_B:3 118.34(17) . . ?
C8_B:3 C7_B:3 C12_B:3 119.1(2) . . ?
C8_B:3 C7_B:3 P_B:3 118.4(2) . . ?
C12_B:3 C7_B:3 P_B:3 122.54(17) . . ?
C7_B:3 C8_B:3 C9_B:3 119.2(3) . . ?
C7_B:3 C8_B:3 H8_B:3 120.4 . . ?
C9_B:3 C8_B:3 H8_B:3 120.4 . . ?
C10_B:3 C9_B:3 C8_B:3 120.9(3) . . ?
C10_B:3 C9_B:3 H9_B:3 119.5 . . ?
C8_B:3 C9_B:3 H9_B:3 119.5 . . ?
C11_B:3 C10_B:3 C9_B:3 120.1(3) . . ?
C11_B:3 C10_B:3 H10_B:3 120.0 . . ?
C9_B:3 C10_B:3 H10_B:3 120.0 . . ?
C10_B:3 C11_B:3 C12_B:3 119.6(3) . . ?
C10_B:3 C11_B:3 H11_B:3 120.2 . . ?
C12_B:3 C11_B:3 H11_B:3 120.2 . . ?
C11_B:3 C12_B:3 C7_B:3 121.1(3) . . ?
C11_B:3 C12_B:3 H12_B:3 119.4 . . ?
C7_B:3 C12_B:3 H12_B:3 119.4 . . ?
C6_B:3 C1_B:3 C2_B:3 117.8(2) . . ?
C6_B:3 C1_B:3 P_B:3 124.13(18) . . ?
C2_B:3 C1_B:3 P_B:3 118.09(19) . . ?
C3_B:3 C2_B:3 C1_B:3 120.8(3) . . ?
C3_B:3 C2_B:3 H2_B:3 119.6 . . ?
C1_B:3 C2_B:3 H2_B:3 119.6 . . ?
C4_B:3 C3_B:3 C2_B:3 120.4(3) . . ?
C4_B:3 C3_B:3 H3_B:3 119.8 . . ?
C2_B:3 C3_B:3 H3_B:3 119.8 . . ?
C5_B:3 C4_B:3 C3_B:3 119.4(3) . . ?
C5_B:3 C4_B:3 H4_B:3 120.3 . . ?
C3_B:3 C4_B:3 H4_B:3 120.3 . . ?
C4_B:3 C5_B:3 C6_B:3 120.5(3) . . ?
C4_B:3 C5_B:3 H5_B:3 119.7 . . ?
C6_B:3 C5_B:3 H5_B:3 119.7 . . ?
C1_B:3 C6_B:3 C5_B:3 121.0(3) . . ?
C1_B:3 C6_B:3 H6_B:3 119.5 . . ?
C5_B:3 C6_B:3 H6_B:3 119.5 . . ?
C_B:4 N_B:4 C1_B:4 177.5(3) . . ?
N_B:4 C_B:4 Pd_B:1 177.1(2) . . ?
N_B:4 C1_B:4 C3_B:4 107.6(2) . . ?
N_B:4 C1_B:4 C2_B:4 107.2(3) . . ?
C3_B:4 C1_B:4 C2_B:4 110.5(4) . . ?
N_B:4 C1_B:4 C4_B:4 107.6(2) . . ?
C3_B:4 C1_B:4 C4_B:4 111.3(4) . . ?
C2_B:4 C1_B:4 C4_B:4 112.5(3) . . ?
C1_B:4 C2_B:4 H2A_B:4 109.5 . . ?
C1_B:4 C2_B:4 H2B_B:4 109.5 . . ?
H2A_B:4 C2_B:4 H2B_B:4 109.5 . . ?
C1_B:4 C2_B:4 H2C_B:4 109.5 . . ?
H2A_B:4 C2_B:4 H2C_B:4 109.5 . . ?
H2B_B:4 C2_B:4 H2C_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3A_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3B_B:4 109.5 . . ?
H3A_B:4 C3_B:4 H3B_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3C_B:4 109.5 . . ?
H3A_B:4 C3_B:4 H3C_B:4 109.5 . . ?
H3B_B:4 C3_B:4 H3C_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4A_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4B_B:4 109.5 . . ?
H4A_B:4 C4_B:4 H4B_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4C_B:4 109.5 . . ?
H4A_B:4 C4_B:4 H4C_B:4 109.5 . . ?
H4B_B:4 C4_B:4 H4C_B:4 109.5 . . ?

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
C13_A:3 C18_A:3 C17_A:3 C16_A:3 1.8(4) . . . . ?
C18_A:3 C17_A:3 C16_A:3 C15_A:3 -0.3(5) . . . . ?
C17_A:3 C16_A:3 C15_A:3 C14_A:3 -1.4(5) . . . . ?
C16_A:3 C15_A:3 C14_A:3 C13_A:3 1.4(5) . . . . ?
C17_A:3 C18_A:3 C13_A:3 C14_A:3 -1.8(4) . . . . ?
C17_A:3 C18_A:3 C13_A:3 P_A:3 174.7(2) . . . . ?
C15_A:3 C14_A:3 C13_A:3 C18_A:3 0.2(4) . . . . ?
C15_A:3 C14_A:3 C13_A:3 P_A:3 -176.5(2) . . . . ?
C1_A:3 P_A:3 C13_A:3 C18_A:3 11.4(2) . . . . ?
C7_A:3 P_A:3 C13_A:3 C18_A:3 119.4(2) . . . . ?
Pd_A:1 P_A:3 C13_A:3 C18_A:3 -112.88(19) . . . . ?
C1_A:3 P_A:3 C13_A:3 C14_A:3 -172.08(19) . . . . ?
C7_A:3 P_A:3 C13_A:3 C14_A:3 -64.0(2) . . . . ?
Pd_A:1 P_A:3 C13_A:3 C14_A:3 63.7(2) . . . . ?
C1_A:3 P_A:3 C7_A:3 C8_A:3 -92.79(18) . . . . ?
C13_A:3 P_A:3 C7_A:3 C8_A:3 159.17(17) . . . . ?
Pd_A:1 P_A:3 C7_A:3 C8_A:3 32.82(18) . . . . ?
C1_A:3 P_A:3 C7_A:3 C12_A:3 83.93(19) . . . . ?
C13_A:3 P_A:3 C7_A:3 C12_A:3 -24.1(2) . . . . ?
Pd_A:1 P_A:3 C7_A:3 C12_A:3 -150.46(16) . . . . ?
C12_A:3 C7_A:3 C8_A:3 C9_A:3 -0.8(3) . . . . ?
P_A:3 C7_A:3 C8_A:3 C9_A:3 176.07(18) . . . . ?
C7_A:3 C8_A:3 C9_A:3 C10_A:3 0.1(4) . . . . ?
C8_A:3 C9_A:3 C10_A:3 C11_A:3 0.9(4) . . . . ?
C9_A:3 C10_A:3 C11_A:3 C12_A:3 -1.1(4) . . . . ?
C8_A:3 C7_A:3 C12_A:3 C11_A:3 0.5(3) . . . . ?
P_A:3 C7_A:3 C12_A:3 C11_A:3 -176.16(19) . . . . ?
C10_A:3 C11_A:3 C12_A:3 C7_A:3 0.4(4) . . . . ?
C13_A:3 P_A:3 C1_A:3 C6_A:3 97.1(2) . . . . ?
C7_A:3 P_A:3 C1_A:3 C6_A:3 -12.0(2) . . . . ?
Pd_A:1 P_A:3 C1_A:3 C6_A:3 -138.82(18) . . . . ?
C13_A:3 P_A:3 C1_A:3 C2_A:3 -82.8(2) . . . . ?
C7_A:3 P_A:3 C1_A:3 C2_A:3 168.03(18) . . . . ?
Pd_A:1 P_A:3 C1_A:3 C2_A:3 41.2(2) . . . . ?
C6_A:3 C1_A:3 C2_A:3 C3_A:3 -2.1(4) . . . . ?
P_A:3 C1_A:3 C2_A:3 C3_A:3 177.9(2) . . . . ?
C1_A:3 C2_A:3 C3_A:3 C4_A:3 1.7(4) . . . . ?
C2_A:3 C3_A:3 C4_A:3 C5_A:3 0.5(4) . . . . ?
C3_A:3 C4_A:3 C5_A:3 C6_A:3 -2.2(5) . . . . ?
C2_A:3 C1_A:3 C6_A:3 C5_A:3 0.3(4) . . . . ?
P_A:3 C1_A:3 C6_A:3 C5_A:3 -179.6(2) . . . . ?
C4_A:3 C5_A:3 C6_A:3 C1_A:3 1.8(4) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C5H_A:2 -7.9(4) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C5H_A:2 171.1(3) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C8A_A:2 174.4(3) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C8A_A:2 -6.6(4) . . . . ?
C5H_A:2 C6_A:2 C7_A:2 C8O_A:2 -2.4(6) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C8O_A:2 -2.8(4) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C8O_A:2 174.9(3) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C1_A:2 177.0(3) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C1_A:2 -5.3(4) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 O1_A:2 -169.4(3) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 O1_A:2 10.3(4) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 C2_A:2 11.7(4) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 C2_A:2 -168.6(3) . . . . ?
O1_A:2 C1_A:2 C2_A:2 C3_A:2 175.2(3) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 C3_A:2 -5.9(4) . . . . ?
O1_A:2 C1_A:2 C2_A:2 Pd_A:1 -113.4(3) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 Pd_A:1 65.5(3) . . . . ?
C1_A:2 C2_A:2 C3_A:2 C4_A:2 -6.4(4) . . . . ?
Pd_A:1 C2_A:2 C3_A:2 C4_A:2 -92.5(2) . . . . ?
C1_A:2 C2_A:2 C3_A:2 Pd_A:1 86.1(2) . . . . ?
O4_A:2 C4_A:2 C3_A:2 C2_A:2 -168.3(3) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 C2_A:2 12.7(4) . . . . ?
O4_A:2 C4_A:2 C3_A:2 Pd_A:1 116.7(3) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 Pd_A:1 -62.3(3) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 OA_A:2 -176.1(4) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 C8A_A:2 3.8(5) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 OA_A:2 178.8(3) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 OA_A:2 -1.0(5) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 C7_A:2 -1.1(5) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 C7_A:2 179.1(3) . . . . ?
C7_A:2 C6_A:2 C5H_A:2 C4A_A:2 -1.6(6) . . . . ?
C8A_A:2 C4A_A:2 C5H_A:2 C6_A:2 4.2(5) . . . . ?
C4_A:2 C4A_A:2 C5H_A:2 C6_A:2 -173.5(3) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C5H_B:2 -6.6(4) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C5H_B:2 173.7(3) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C8A_B:2 173.1(3) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C8A_B:2 -6.6(4) . . . . ?
C5H_B:2 C6_B:2 C7_B:2 C8O_B:2 -2.4(6) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C8O_B:2 -2.0(4) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C8O_B:2 178.3(2) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C1_B:2 177.3(3) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C1_B:2 -2.4(4) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 O1_B:2 7.9(4) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 O1_B:2 -171.4(3) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 C2_B:2 -173.1(2) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 C2_B:2 7.6(3) . . . . ?
O1_B:2 C1_B:2 C2_B:2 C3_B:2 175.3(2) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 C3_B:2 -3.7(3) . . . . ?
O1_B:2 C1_B:2 C2_B:2 Pd_B:1 -112.1(3) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 Pd_B:1 69.0(2) . . . . ?
C1_B:2 C2_B:2 C3_B:2 C4_B:2 -5.6(4) . . . . ?
Pd_B:1 C2_B:2 C3_B:2 C4_B:2 -96.2(2) . . . . ?
C1_B:2 C2_B:2 C3_B:2 Pd_B:1 90.6(2) . . . . ?
O4_B:2 C4_B:2 C3_B:2 C2_B:2 -169.0(3) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 C2_B:2 10.7(3) . . . . ?
O4_B:2 C4_B:2 C3_B:2 Pd_B:1 113.4(3) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 Pd_B:1 -66.9(3) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 OA_B:2 179.2(3) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 OA_B:2 -0.1(4) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 C7_B:2 -0.9(4) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 C7_B:2 179.8(3) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 OA_B:2 -177.0(4) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 C8A_B:2 3.1(5) . . . . ?
C7_B:2 C6_B:2 C5H_B:2 C4A_B:2 -0.6(6) . . . . ?
C8A_B:2 C4A_B:2 C5H_B:2 C6_B:2 2.8(5) . . . . ?
C4_B:2 C4A_B:2 C5H_B:2 C6_B:2 -177.5(3) . . . . ?
C13_B:3 C18_B:3 C17_B:3 C16_B:3 0.3(4) . . . . ?
C18_B:3 C17_B:3 C16_B:3 C15_B:3 1.2(4) . . . . ?
C17_B:3 C16_B:3 C15_B:3 C14_B:3 -1.8(5) . . . . ?
C16_B:3 C15_B:3 C14_B:3 C13_B:3 0.8(4) . . . . ?
C17_B:3 C18_B:3 C13_B:3 C14_B:3 -1.3(3) . . . . ?
C17_B:3 C18_B:3 C13_B:3 P_B:3 -179.57(19) . . . . ?
C15_B:3 C14_B:3 C13_B:3 C18_B:3 0.7(4) . . . . ?
C15_B:3 C14_B:3 C13_B:3 P_B:3 179.1(2) . . . . ?
C1_B:3 P_B:3 C13_B:3 C18_B:3 -11.3(2) . . . . ?
C7_B:3 P_B:3 C13_B:3 C18_B:3 97.9(2) . . . . ?
Pd_B:1 P_B:3 C13_B:3 C18_B:3 -136.19(17) . . . . ?
C1_B:3 P_B:3 C13_B:3 C14_B:3 170.35(18) . . . . ?
C7_B:3 P_B:3 C13_B:3 C14_B:3 -80.39(19) . . . . ?
Pd_B:1 P_B:3 C13_B:3 C14_B:3 45.5(2) . . . . ?
C1_B:3 P_B:3 C7_B:3 C8_B:3 -93.5(3) . . . . ?
C13_B:3 P_B:3 C7_B:3 C8_B:3 159.9(3) . . . . ?
Pd_B:1 P_B:3 C7_B:3 C8_B:3 30.9(3) . . . . ?
C1_B:3 P_B:3 C7_B:3 C12_B:3 88.3(2) . . . . ?
C13_B:3 P_B:3 C7_B:3 C12_B:3 -18.3(2) . . . . ?
Pd_B:1 P_B:3 C7_B:3 C12_B:3 -147.25(19) . . . . ?
C12_B:3 C7_B:3 C8_B:3 C9_B:3 -0.7(6) . . . . ?
P_B:3 C7_B:3 C8_B:3 C9_B:3 -179.0(4) . . . . ?
C7_B:3 C8_B:3 C9_B:3 C10_B:3 0.9(9) . . . . ?
C8_B:3 C9_B:3 C10_B:3 C11_B:3 -1.0(9) . . . . ?
C9_B:3 C10_B:3 C11_B:3 C12_B:3 0.9(7) . . . . ?
C10_B:3 C11_B:3 C12_B:3 C7_B:3 -0.7(5) . . . . ?
C8_B:3 C7_B:3 C12_B:3 C11_B:3 0.6(4) . . . . ?
P_B:3 C7_B:3 C12_B:3 C11_B:3 178.8(2) . . . . ?
C7_B:3 P_B:3 C1_B:3 C6_B:3 0.2(3) . . . . ?
C13_B:3 P_B:3 C1_B:3 C6_B:3 106.8(2) . . . . ?
Pd_B:1 P_B:3 C1_B:3 C6_B:3 -124.7(2) . . . . ?
C7_B:3 P_B:3 C1_B:3 C2_B:3 -179.94(19) . . . . ?
C13_B:3 P_B:3 C1_B:3 C2_B:3 -73.2(2) . . . . ?
Pd_B:1 P_B:3 C1_B:3 C2_B:3 55.2(2) . . . . ?
C6_B:3 C1_B:3 C2_B:3 C3_B:3 -1.0(4) . . . . ?
P_B:3 C1_B:3 C2_B:3 C3_B:3 179.1(2) . . . . ?
C1_B:3 C2_B:3 C3_B:3 C4_B:3 1.2(5) . . . . ?
C2_B:3 C3_B:3 C4_B:3 C5_B:3 -1.2(5) . . . . ?
C3_B:3 C4_B:3 C5_B:3 C6_B:3 0.9(6) . . . . ?
C2_B:3 C1_B:3 C6_B:3 C5_B:3 0.7(4) . . . . ?
P_B:3 C1_B:3 C6_B:3 C5_B:3 -179.4(3) . . . . ?
C4_B:3 C5_B:3 C6_B:3 C1_B:3 -0.7(6) . . . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_AR5
_database_code_depnum_ccdc_archive 'CCDC 2441626'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H34 O4 P2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C48 H36 Cl6 O4 P2 Pd'
_chemical_formula_weight         1057.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.024(2)
_cell_length_b                   12.556(3)
_cell_length_c                   16.672(3)
_cell_angle_alpha                84.30(3)
_cell_angle_beta                 80.22(3)
_cell_angle_gamma                78.01(3)
_cell_volume                     2219.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35775
_cell_measurement_theta_min      1.084
_cell_measurement_theta_max      27.695

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104700
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.084
_diffrn_reflns_theta_max         31.098
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19342
_reflns_number_gt                18504
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq and Ufactors=1.5Ueq for hydroxyl groups. Anisotropic thermal
motion modeling has been applied to all atoms with occupancies greater than
45%. Geometric restrains (DFIX, DANG, FLAT, SAME) have been used for 
disordered solvent molecules found in crystal voids. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.5959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2015)'
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19342
_refine_ls_number_parameters     616
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.019
_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
O4_2 O 0.31239(11) 0.83499(9) 0.48278(7) 0.0292(2) Uani 1 1 d . . . . .
C4_2 C 0.38207(12) 0.82134(10) 0.41661(8) 0.0204(2) Uani 1 1 d . . . . .
C4A_2 C 0.35428(11) 0.89563(9) 0.34411(8) 0.02005(19) Uani 1 1 d . . . . .
C6_2 C 0.21659(16) 1.04319(12) 0.28098(13) 0.0370(4) Uani 1 1 d . . . . .
H6_2 H 0.138587 1.092986 0.283024 0.044 Uiso 1 1 calc R U . A 1
C7_2 C 0.30434(17) 1.04270(12) 0.21176(12) 0.0349(3) Uani 1 1 d . . . . .
H7_2 H 0.287063 1.092929 0.166722 0.042 Uiso 1 1 calc R U . B 1
C8A_2 C 0.44302(11) 0.89366(9) 0.27256(8) 0.01950(19) Uani 1 1 d . . . . .
C1_2 C 0.56284(11) 0.81271(10) 0.26630(7) 0.01852(18) Uani 1 1 d . . . . .
O1_2 O 0.64476(9) 0.81619(8) 0.20504(6) 0.02439(17) Uani 1 1 d . . . . .
C2_2 C 0.57970(10) 0.73081(9) 0.33294(7) 0.01719(17) Uani 1 1 d . . . . .
H2_2 H 0.650949 0.673118 0.327443 0.021 Uiso 1 1 calc R U . . .
C3_2 C 0.49253(11) 0.73428(10) 0.40650(7) 0.01813(18) Uani 1 1 d . . . . .
H3_2 H 0.506452 0.679462 0.449308 0.022 Uiso 1 1 calc R U . . .
C8O_2 C 0.41870(14) 0.96895(11) 0.20709(9) 0.0266(2) Uani 0.5 1 d . . P C 1
OA_2 O 0.4945(2) 0.97685(19) 0.14409(13) 0.0305(4) Uani 0.5 1 d . . P C 1
HA_2 H 0.551437 0.920745 0.141481 0.046 Uiso 0.5 1 calc R U P C 1
C8H_2 C 0.41870(14) 0.96895(11) 0.20709(9) 0.0266(2) Uani 0.5 1 d . . P C 2
H8H_2 H 0.479722 0.970035 0.159498 0.032 Uiso 0.5 1 calc R U P C 2
C5H_2 C 0.24082(13) 0.97139(11) 0.34822(11) 0.0291(3) Uani 0.5 1 d . . P D 1
H5H_2 H 0.180818 0.973780 0.396520 0.035 Uiso 0.5 1 calc R U P D 1
C5O_2 C 0.24082(13) 0.97139(11) 0.34822(11) 0.0291(3) Uani 0.5 1 d . . P D 2
OB_2 O 0.15295(19) 0.98236(17) 0.40724(14) 0.0263(4) Uani 0.5 1 d . . P D 2
HB_2 H 0.172360 0.937165 0.445835 0.039 Uiso 0.5 1 calc R U P D 2
Pd_1 Pd 0.44146(2) 0.63493(2) 0.32514(2) 0.01172(2) Uani 1 1 d . . . . .
C1A_11 C 0.8748(9) 0.8342(7) 0.0762(7) 0.0293(10) Uani 0.536(6) 1 d . . P E 1
H1A_11 H 0.809647 0.800579 0.113296 0.035 Uiso 0.536(6) 1 calc R U P E 1
Cl2A_11 Cl 1.01767(13) 0.74406(11) 0.07617(8) 0.0249(3) Uani 0.536(6) 1 d . . P
E 1
Cl1A_11 Cl 0.8314(2) 0.85386(13) -0.02214(13) 0.0441(4) Uani 0.536(6) 1 d . . P
E 1
Cl3A_11 Cl 0.8776(3) 0.95618(15) 0.11347(13) 0.0567(7) Uani 0.536(6) 1 d . . P
E 1
C1B_11 C 0.8771(10) 0.8522(7) 0.0798(8) 0.037(2) Uani 0.464(6) 1 d D . P E 2
H1B_11 H 0.822448 0.838365 0.132584 0.044 Uiso 0.464(6) 1 calc R U P E 2
Cl2B_11 Cl 1.0150(3) 0.7536(3) 0.0738(2) 0.0766(11) Uani 0.464(6) 1 d D . P E 2
Cl1B_11 Cl 0.7979(4) 0.8417(3) -0.0001(3) 0.0727(9) Uani 0.464(6) 1 d D . P E 2
Cl3B_11 Cl 0.91678(18) 0.97948(19) 0.0793(3) 0.0684(8) Uani 0.464(6) 1 d D . P
E 2
C1A_12 C 0.28194(16) 0.91082(12) 0.64998(9) 0.0251(3) Uani 0.8975(14) 1 d D . P
F 1
H1A_12 H 0.309166 0.848436 0.613901 0.030 Uiso 0.8975(14) 1 calc R U P F 1
Cl1A_12 Cl 0.37694(8) 1.00699(4) 0.61482(5) 0.03830(14) Uani 0.8975(14) 1 d D .
P F 1
Cl2A_12 Cl 0.30380(7) 0.85997(5) 0.74989(3) 0.05136(16) Uani 0.8975(14) 1 d D .
P F 1
Cl3A_12 Cl 0.12531(5) 0.96812(4) 0.64174(5) 0.04943(16) Uani 0.8975(14) 1 d D .
P F 1
C1B_12 C 0.2184(9) 0.9393(10) 0.6437(6) 0.032(3) Uiso 0.1025(14) 1 d D . P F 2
H1B_12 H 0.252064 0.866299 0.621071 0.039 Uiso 0.1025(14) 1 calc R U P F 2
Cl3B_12 Cl 0.0977(5) 1.0091(4) 0.5909(3) 0.0443(11) Uiso 0.1025(14) 1 d D . P F
2
Cl2B_12 Cl 0.1641(8) 0.9202(7) 0.7481(5) 0.079(2) Uiso 0.1025(14) 1 d D . P F 2
Cl1B_12 Cl 0.3396(7) 1.0124(8) 0.6311(6) 0.060(3) Uiso 0.1025(14) 1 d D . P F 2
C28_3 C 0.22681(11) 0.36890(9) 0.48956(7) 0.01744(17) Uani 1 1 d . . . . .
H28_3 H 0.176425 0.415925 0.528819 0.021 Uiso 1 1 calc R U . . .
C27_3 C 0.23855(12) 0.25655(10) 0.50446(7) 0.0207(2) Uani 1 1 d . . . . .
H27_3 H 0.194910 0.227541 0.553071 0.025 Uiso 1 1 calc R U . . .
C26_3 C 0.31377(14) 0.18676(10) 0.44855(8) 0.0233(2) Uani 1 1 d . . . . .
H26_3 H 0.323249 0.110007 0.459452 0.028 Uiso 1 1 calc R U . . .
C25_3 C 0.37532(13) 0.22919(10) 0.37652(7) 0.0215(2) Uani 1 1 d . . . . .
H25_3 H 0.427470 0.181835 0.338116 0.026 Uiso 1 1 calc R U . . .
C24_3 C 0.35970(10) 0.34155(9) 0.36134(6) 0.01543(16) Uani 1 1 d . . . . .
C23_3 C 0.28816(10) 0.41395(8) 0.41751(6) 0.01435(16) Uani 1 1 d . . . . .
P10_3 P 0.27688(2) 0.56160(2) 0.39845(2) 0.01218(5) Uani 1 1 d . . . . .
C17_3 C 0.23030(10) 0.60576(9) 0.50203(6) 0.01518(16) Uani 1 1 d . . . . .
C18_3 C 0.11278(11) 0.66775(10) 0.52903(7) 0.01970(19) Uani 1 1 d . . . . .
H18_3 H 0.052243 0.687835 0.493157 0.024 Uiso 1 1 calc R U . . .
C19_3 C 0.08393(14) 0.70039(11) 0.60882(8) 0.0267(2) Uani 1 1 d . . . . .
H19_3 H 0.003792 0.742938 0.626944 0.032 Uiso 1 1 calc R U . . .
C20_3 C 0.17131(16) 0.67117(12) 0.66176(8) 0.0285(3) Uani 1 1 d . . . . .
H20_3 H 0.150760 0.692934 0.716167 0.034 Uiso 1 1 calc R U . . .
C21_3 C 0.28891(15) 0.61005(12) 0.63515(8) 0.0256(2) Uani 1 1 d . . . . .
H21_3 H 0.349169 0.590161 0.671221 0.031 Uiso 1 1 calc R U . . .
C22_3 C 0.31830(12) 0.57803(10) 0.55569(7) 0.02010(19) Uani 1 1 d . . . . .
H22_3 H 0.399182 0.536773 0.537547 0.024 Uiso 1 1 calc R U . . .
C11_3 C 0.13658(9) 0.60917(9) 0.35170(6) 0.01390(15) Uani 1 1 d . . . . .
C12_3 C 0.11394(11) 0.71884(9) 0.32278(7) 0.01747(17) Uani 1 1 d . . . . .
H12_3 H 0.171613 0.763750 0.327423 0.021 Uiso 1 1 calc R U . . .
C13_3 C 0.00779(11) 0.76231(10) 0.28739(8) 0.0210(2) Uani 1 1 d . . . . .
H13_3 H -0.007671 0.837032 0.268392 0.025 Uiso 1 1 calc R U . . .
C14_3 C -0.07600(11) 0.69650(11) 0.27974(8) 0.0224(2) Uani 1 1 d . . . . .
H14_3 H -0.148682 0.726158 0.255367 0.027 Uiso 1 1 calc R U . . .
C15_3 C -0.05347(11) 0.58744(11) 0.30771(8) 0.0214(2) Uani 1 1 d . . . . .
H15_3 H -0.110706 0.542518 0.302205 0.026 Uiso 1 1 calc R U . . .
C16_3 C 0.05254(10) 0.54353(9) 0.34378(7) 0.01653(17) Uani 1 1 d . . . . .
H16_3 H 0.067484 0.468864 0.362965 0.020 Uiso 1 1 calc R U . . .
C48_3 C 0.64134(11) 0.40039(9) 0.12415(7) 0.01798(18) Uani 1 1 d . . . . .
H48_3 H 0.571429 0.368866 0.120426 0.022 Uiso 1 1 calc R U . . .
C47_3 C 0.76235(12) 0.34559(10) 0.09668(8) 0.0212(2) Uani 1 1 d . . . . .
H47_3 H 0.774864 0.276603 0.074510 0.025 Uiso 1 1 calc R U . . .
C46_3 C 0.86480(11) 0.39153(11) 0.10162(7) 0.0223(2) Uani 1 1 d . . . . .
H46_3 H 0.947296 0.354165 0.082530 0.027 Uiso 1 1 calc R U . . .
C45_3 C 0.84681(11) 0.49197(12) 0.13442(8) 0.0226(2) Uani 1 1 d . . . . .
H45_3 H 0.916930 0.523507 0.137611 0.027 Uiso 1 1 calc R U . . .
C44_3 C 0.72608(11) 0.54644(10) 0.16262(7) 0.01931(19) Uani 1 1 d . . . . .
H44_3 H 0.714002 0.614710 0.185776 0.023 Uiso 1 1 calc R U . . .
C43_3 C 0.62242(10) 0.50121(9) 0.15704(6) 0.01471(16) Uani 1 1 d . . . . .
P30_3 P 0.46689(2) 0.57858(2) 0.19315(2) 0.01247(5) Uani 1 1 d . . . . .
C37_3 C 0.36097(9) 0.49473(8) 0.17206(6) 0.01328(15) Uani 1 1 d . . . . .
C38_3 C 0.34195(10) 0.40574(8) 0.22645(6) 0.01361(15) Uani 1 1 d . . . . .
C39_3 C 0.25597(11) 0.34233(9) 0.21827(7) 0.01721(17) Uani 1 1 d . . . . .
H39_3 H 0.243594 0.282661 0.256409 0.021 Uiso 1 1 calc R U . . .
C40_3 C 0.18841(11) 0.36746(10) 0.15354(7) 0.01942(19) Uani 1 1 d . . . . .
H40_3 H 0.128928 0.324970 0.147576 0.023 Uiso 1 1 calc R U . . .
C41_3 C 0.20706(11) 0.45421(10) 0.09742(7) 0.01904(19) Uani 1 1 d . . . . .
H41_3 H 0.161412 0.470360 0.052804 0.023 Uiso 1 1 calc R U . . .
C42_3 C 0.29275(10) 0.51724(9) 0.10683(7) 0.01637(17) Uani 1 1 d . . . . .
H42_3 H 0.305233 0.576558 0.068371 0.020 Uiso 1 1 calc R U . . .
C31_3 C 0.44332(10) 0.69033(9) 0.11536(6) 0.01510(16) Uani 1 1 d . . . . .
C32_3 C 0.33224(12) 0.76779(10) 0.12734(8) 0.0212(2) Uani 1 1 d . . . . .
H32_3 H 0.275293 0.763919 0.176684 0.025 Uiso 1 1 calc R U . . .
C33_3 C 0.30421(13) 0.85062(11) 0.06763(9) 0.0253(2) Uani 1 1 d . . . . .
H33_3 H 0.227356 0.901915 0.075737 0.030 Uiso 1 1 calc R U . . .
C34_3 C 0.38816(14) 0.85850(11) -0.00367(9) 0.0259(2) Uani 1 1 d . . . . .
H34_3 H 0.369529 0.915667 -0.044142 0.031 Uiso 1 1 calc R U . . .
C35_3 C 0.49964(14) 0.78250(12) -0.01573(8) 0.0267(2) Uani 1 1 d . . . . .
H35_3 H 0.557405 0.787969 -0.064496 0.032 Uiso 1 1 calc R U . . .
C36_3 C 0.52722(12) 0.69823(11) 0.04336(7) 0.0213(2) Uani 1 1 d . . . . .
H36_3 H 0.603302 0.646112 0.034541 0.026 Uiso 1 1 calc R U . . .
O0_3 O 0.41669(8) 0.38292(7) 0.28718(5) 0.01486(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4_2 C4_2 1.2374(16) . ?
C4_2 C3_2 1.4561(18) . ?
C4_2 C4A_2 1.486(2) . ?
C4A_2 C5O_2 1.4013(19) . ?
C4A_2 C5H_2 1.4013(19) . ?
C4A_2 C8A_2 1.4071(19) . ?
C6_2 C7_2 1.374(3) . ?
C6_2 C5O_2 1.393(3) . ?
C6_2 C5H_2 1.393(3) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8H_2 1.396(2) . ?
C7_2 C8O_2 1.396(2) . ?
C7_2 H7_2 0.9500 . ?
C8A_2 C8H_2 1.3952(19) . ?
C8A_2 C8O_2 1.3952(19) . ?
C8A_2 C1_2 1.4850(18) . ?
C1_2 O1_2 1.2469(15) . ?
C1_2 C2_2 1.4457(17) . ?
C2_2 C3_2 1.4219(17) . ?
C2_2 Pd_1 2.1563(12) . ?
C2_2 H2_2 0.9500 . ?
C3_2 Pd_1 2.1448(12) . ?
C3_2 H3_2 0.9500 . ?
C8O_2 OA_2 1.235(3) . ?
OA_2 HA_2 0.8400 . ?
C8H_2 H8H_2 0.9500 . ?
C5H_2 H5H_2 0.9500 . ?
C5O_2 OB_2 1.254(3) . ?
OB_2 HB_2 0.8400 . ?
Pd_1 P10_3 2.3131(8) . ?
Pd_1 P30_3 2.3321(6) . ?
C1A_11 Cl3A_11 1.717(9) . ?
C1A_11 Cl2A_11 1.738(8) . ?
C1A_11 Cl1A_11 1.765(9) . ?
C1A_11 H1A_11 1.0000 . ?
C1B_11 Cl3B_11 1.741(9) . ?
C1B_11 Cl2B_11 1.745(9) . ?
C1B_11 Cl1B_11 1.741(9) . ?
C1B_11 H1B_11 1.0000 . ?
C1A_12 Cl3A_12 1.7501(18) . ?
C1A_12 Cl1A_12 1.7534(17) . ?
C1A_12 Cl2A_12 1.7611(17) . ?
C1A_12 H1A_12 1.0000 . ?
C1B_12 Cl1B_12 1.747(9) . ?
C1B_12 Cl2B_12 1.752(9) . ?
C1B_12 Cl3B_12 1.753(9) . ?
C1B_12 H1B_12 1.0000 . ?
C28_3 C27_3 1.3907(17) . ?
C28_3 C23_3 1.4029(16) . ?
C28_3 H28_3 0.9500 . ?
C27_3 C26_3 1.386(2) . ?
C27_3 H27_3 0.9500 . ?
C26_3 C25_3 1.3902(18) . ?
C26_3 H26_3 0.9500 . ?
C25_3 C24_3 1.3881(16) . ?
C25_3 H25_3 0.9500 . ?
C24_3 O0_3 1.3918(14) . ?
C24_3 C23_3 1.3948(16) . ?
C23_3 P10_3 1.8314(11) . ?
P10_3 C11_3 1.8138(12) . ?
P10_3 C17_3 1.8231(12) . ?
C17_3 C18_3 1.3928(17) . ?
C17_3 C22_3 1.3984(17) . ?
C18_3 C19_3 1.3959(18) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.386(2) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.388(2) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.3883(18) . ?
C21_3 H21_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
C11_3 C16_3 1.3912(15) . ?
C11_3 C12_3 1.3990(16) . ?
C12_3 C13_3 1.3859(17) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.3893(19) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.3876(19) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.3917(17) . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
C48_3 C43_3 1.3913(16) . ?
C48_3 C47_3 1.3916(17) . ?
C48_3 H48_3 0.9500 . ?
C47_3 C46_3 1.3881(19) . ?
C47_3 H47_3 0.9500 . ?
C46_3 C45_3 1.3874(19) . ?
C46_3 H46_3 0.9500 . ?
C45_3 C44_3 1.3904(17) . ?
C45_3 H45_3 0.9500 . ?
C44_3 C43_3 1.3976(16) . ?
C44_3 H44_3 0.9500 . ?
C43_3 P30_3 1.8219(12) . ?
P30_3 C31_3 1.8219(12) . ?
P30_3 C37_3 1.8219(11) . ?
C37_3 C38_3 1.3950(15) . ?
C37_3 C42_3 1.3988(15) . ?
C38_3 O0_3 1.3835(13) . ?
C38_3 C39_3 1.3892(15) . ?
C39_3 C40_3 1.3881(16) . ?
C39_3 H39_3 0.9500 . ?
C40_3 C41_3 1.3891(18) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.3888(16) . ?
C41_3 H41_3 0.9500 . ?
C42_3 H42_3 0.9500 . ?
C31_3 C36_3 1.3942(17) . ?
C31_3 C32_3 1.3951(17) . ?
C32_3 C33_3 1.3905(18) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.386(2) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.389(2) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.3941(18) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 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
O4_2 C4_2 C3_2 122.32(13) . . ?
O4_2 C4_2 C4A_2 119.88(12) . . ?
C3_2 C4_2 C4A_2 117.80(11) . . ?
C5O_2 C4A_2 C8A_2 119.71(13) . . ?
C5H_2 C4A_2 C8A_2 119.71(13) . . ?
C5O_2 C4A_2 C4_2 119.66(13) . . ?
C5H_2 C4A_2 C4_2 119.66(13) . . ?
C8A_2 C4A_2 C4_2 120.58(11) . . ?
C7_2 C6_2 C5O_2 120.68(14) . . ?
C7_2 C6_2 C5H_2 120.68(14) . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C5H_2 C6_2 H6_2 119.7 . . ?
C6_2 C7_2 C8H_2 120.52(15) . . ?
C6_2 C7_2 C8O_2 120.52(15) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C8O_2 C7_2 H7_2 119.7 . . ?
C8H_2 C8A_2 C4A_2 119.73(12) . . ?
C8O_2 C8A_2 C4A_2 119.73(12) . . ?
C8H_2 C8A_2 C1_2 119.65(12) . . ?
C8O_2 C8A_2 C1_2 119.65(12) . . ?
C4A_2 C8A_2 C1_2 120.62(11) . . ?
O1_2 C1_2 C2_2 122.02(11) . . ?
O1_2 C1_2 C8A_2 120.29(11) . . ?
C2_2 C1_2 C8A_2 117.70(11) . . ?
C3_2 C2_2 C1_2 121.79(11) . . ?
C3_2 C2_2 Pd_1 70.26(7) . . ?
C1_2 C2_2 Pd_1 102.55(8) . . ?
C3_2 C2_2 H2_2 119.1 . . ?
C1_2 C2_2 H2_2 119.1 . . ?
Pd_1 C2_2 H2_2 97.1 . . ?
C2_2 C3_2 C4_2 120.41(11) . . ?
C2_2 C3_2 Pd_1 71.13(7) . . ?
C4_2 C3_2 Pd_1 101.49(8) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
Pd_1 C3_2 H3_2 97.2 . . ?
OA_2 C8O_2 C8A_2 123.78(17) . . ?
OA_2 C8O_2 C7_2 116.45(17) . . ?
C8A_2 C8O_2 C7_2 119.75(15) . . ?
C8O_2 OA_2 HA_2 109.5 . . ?
C8A_2 C8H_2 C7_2 119.75(15) . . ?
C8A_2 C8H_2 H8H_2 120.1 . . ?
C7_2 C8H_2 H8H_2 120.1 . . ?
C6_2 C5H_2 C4A_2 119.56(15) . . ?
C6_2 C5H_2 H5H_2 120.2 . . ?
C4A_2 C5H_2 H5H_2 120.2 . . ?
OB_2 C5O_2 C6_2 113.49(16) . . ?
OB_2 C5O_2 C4A_2 126.94(18) . . ?
C6_2 C5O_2 C4A_2 119.56(15) . . ?
C5O_2 OB_2 HB_2 109.5 . . ?
C3_2 Pd_1 C2_2 38.61(5) . . ?
C3_2 Pd_1 P10_3 105.95(4) . . ?
C2_2 Pd_1 P10_3 144.27(3) . . ?
C3_2 Pd_1 P30_3 147.82(4) . . ?
C2_2 Pd_1 P30_3 109.77(4) . . ?
P10_3 Pd_1 P30_3 105.94(3) . . ?
Cl3A_11 C1A_11 Cl2A_11 111.5(5) . . ?
Cl3A_11 C1A_11 Cl1A_11 111.3(5) . . ?
Cl2A_11 C1A_11 Cl1A_11 110.9(6) . . ?
Cl3A_11 C1A_11 H1A_11 107.7 . . ?
Cl2A_11 C1A_11 H1A_11 107.6 . . ?
Cl1A_11 C1A_11 H1A_11 107.6 . . ?
Cl3B_11 C1B_11 Cl2B_11 108.1(6) . . ?
Cl3B_11 C1B_11 Cl1B_11 113.1(6) . . ?
Cl2B_11 C1B_11 Cl1B_11 109.5(6) . . ?
Cl3B_11 C1B_11 H1B_11 108.7 . . ?
Cl2B_11 C1B_11 H1B_11 108.7 . . ?
Cl1B_11 C1B_11 H1B_11 108.7 . . ?
Cl3A_12 C1A_12 Cl1A_12 109.94(9) . . ?
Cl3A_12 C1A_12 Cl2A_12 113.03(10) . . ?
Cl1A_12 C1A_12 Cl2A_12 110.16(9) . . ?
Cl3A_12 C1A_12 H1A_12 107.8 . . ?
Cl1A_12 C1A_12 H1A_12 107.8 . . ?
Cl2A_12 C1A_12 H1A_12 107.8 . . ?
Cl1B_12 C1B_12 Cl2B_12 108.8(7) . . ?
Cl1B_12 C1B_12 Cl3B_12 110.1(6) . . ?
Cl2B_12 C1B_12 Cl3B_12 111.4(7) . . ?
Cl1B_12 C1B_12 H1B_12 108.8 . . ?
Cl2B_12 C1B_12 H1B_12 108.8 . . ?
Cl3B_12 C1B_12 H1B_12 108.8 . . ?
C27_3 C28_3 C23_3 121.09(11) . . ?
C27_3 C28_3 H28_3 119.5 . . ?
C23_3 C28_3 H28_3 119.5 . . ?
C26_3 C27_3 C28_3 120.16(11) . . ?
C26_3 C27_3 H27_3 119.9 . . ?
C28_3 C27_3 H27_3 119.9 . . ?
C27_3 C26_3 C25_3 119.95(11) . . ?
C27_3 C26_3 H26_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C24_3 C25_3 C26_3 119.24(12) . . ?
C24_3 C25_3 H25_3 120.4 . . ?
C26_3 C25_3 H25_3 120.4 . . ?
C25_3 C24_3 O0_3 118.64(10) . . ?
C25_3 C24_3 C23_3 122.22(11) . . ?
O0_3 C24_3 C23_3 119.14(9) . . ?
C24_3 C23_3 C28_3 117.27(10) . . ?
C24_3 C23_3 P10_3 121.24(8) . . ?
C28_3 C23_3 P10_3 121.49(9) . . ?
C11_3 P10_3 C17_3 103.80(6) . . ?
C11_3 P10_3 C23_3 105.25(6) . . ?
C17_3 P10_3 C23_3 100.74(6) . . ?
C11_3 P10_3 Pd_1 110.04(4) . . ?
C17_3 P10_3 Pd_1 113.65(4) . . ?
C23_3 P10_3 Pd_1 121.58(4) . . ?
C18_3 C17_3 C22_3 118.99(11) . . ?
C18_3 C17_3 P10_3 122.95(9) . . ?
C22_3 C17_3 P10_3 118.05(9) . . ?
C17_3 C18_3 C19_3 120.00(12) . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C20_3 C19_3 C18_3 120.48(13) . . ?
C20_3 C19_3 H19_3 119.8 . . ?
C18_3 C19_3 H19_3 119.8 . . ?
C19_3 C20_3 C21_3 119.86(12) . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C20_3 C21_3 C22_3 119.85(13) . . ?
C20_3 C21_3 H21_3 120.1 . . ?
C22_3 C21_3 H21_3 120.1 . . ?
C21_3 C22_3 C17_3 120.81(12) . . ?
C21_3 C22_3 H22_3 119.6 . . ?
C17_3 C22_3 H22_3 119.6 . . ?
C16_3 C11_3 C12_3 119.53(10) . . ?
C16_3 C11_3 P10_3 123.89(8) . . ?
C12_3 C11_3 P10_3 116.58(8) . . ?
C13_3 C12_3 C11_3 120.33(11) . . ?
C13_3 C12_3 H12_3 119.8 . . ?
C11_3 C12_3 H12_3 119.8 . . ?
C12_3 C13_3 C14_3 119.94(11) . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C13_3 119.97(11) . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C16_3 120.34(11) . . ?
C14_3 C15_3 H15_3 119.8 . . ?
C16_3 C15_3 H15_3 119.8 . . ?
C11_3 C16_3 C15_3 119.89(11) . . ?
C11_3 C16_3 H16_3 120.1 . . ?
C15_3 C16_3 H16_3 120.1 . . ?
C43_3 C48_3 C47_3 120.22(11) . . ?
C43_3 C48_3 H48_3 119.9 . . ?
C47_3 C48_3 H48_3 119.9 . . ?
C46_3 C47_3 C48_3 120.13(12) . . ?
C46_3 C47_3 H47_3 119.9 . . ?
C48_3 C47_3 H47_3 119.9 . . ?
C45_3 C46_3 C47_3 120.04(11) . . ?
C45_3 C46_3 H46_3 120.0 . . ?
C47_3 C46_3 H46_3 120.0 . . ?
C46_3 C45_3 C44_3 119.95(12) . . ?
C46_3 C45_3 H45_3 120.0 . . ?
C44_3 C45_3 H45_3 120.0 . . ?
C45_3 C44_3 C43_3 120.31(11) . . ?
C45_3 C44_3 H44_3 119.8 . . ?
C43_3 C44_3 H44_3 119.8 . . ?
C48_3 C43_3 C44_3 119.34(10) . . ?
C48_3 C43_3 P30_3 122.77(9) . . ?
C44_3 C43_3 P30_3 117.88(8) . . ?
C43_3 P30_3 C31_3 103.70(6) . . ?
C43_3 P30_3 C37_3 103.83(5) . . ?
C31_3 P30_3 C37_3 101.15(5) . . ?
C43_3 P30_3 Pd_1 114.60(4) . . ?
C31_3 P30_3 Pd_1 113.99(4) . . ?
C37_3 P30_3 Pd_1 117.72(4) . . ?
C38_3 C37_3 C42_3 117.90(10) . . ?
C38_3 C37_3 P30_3 118.07(8) . . ?
C42_3 C37_3 P30_3 123.96(8) . . ?
O0_3 C38_3 C39_3 122.38(10) . . ?
O0_3 C38_3 C37_3 115.78(9) . . ?
C39_3 C38_3 C37_3 121.81(10) . . ?
C40_3 C39_3 C38_3 119.01(10) . . ?
C40_3 C39_3 H39_3 120.5 . . ?
C38_3 C39_3 H39_3 120.5 . . ?
C39_3 C40_3 C41_3 120.55(11) . . ?
C39_3 C40_3 H40_3 119.7 . . ?
C41_3 C40_3 H40_3 119.7 . . ?
C42_3 C41_3 C40_3 119.69(10) . . ?
C42_3 C41_3 H41_3 120.2 . . ?
C40_3 C41_3 H41_3 120.2 . . ?
C41_3 C42_3 C37_3 121.02(10) . . ?
C41_3 C42_3 H42_3 119.5 . . ?
C37_3 C42_3 H42_3 119.5 . . ?
C36_3 C31_3 C32_3 119.14(11) . . ?
C36_3 C31_3 P30_3 123.15(9) . . ?
C32_3 C31_3 P30_3 117.62(9) . . ?
C33_3 C32_3 C31_3 120.53(12) . . ?
C33_3 C32_3 H32_3 119.7 . . ?
C31_3 C32_3 H32_3 119.7 . . ?
C34_3 C33_3 C32_3 120.12(13) . . ?
C34_3 C33_3 H33_3 119.9 . . ?
C32_3 C33_3 H33_3 119.9 . . ?
C33_3 C34_3 C35_3 119.75(12) . . ?
C33_3 C34_3 H34_3 120.1 . . ?
C35_3 C34_3 H34_3 120.1 . . ?
C34_3 C35_3 C36_3 120.35(12) . . ?
C34_3 C35_3 H35_3 119.8 . . ?
C36_3 C35_3 H35_3 119.8 . . ?
C35_3 C36_3 C31_3 120.09(12) . . ?
C35_3 C36_3 H36_3 120.0 . . ?
C31_3 C36_3 H36_3 120.0 . . ?
C38_3 O0_3 C24_3 114.85(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4_2 C4_2 C4A_2 C5O_2 -8.44(17) . . . . ?
C3_2 C4_2 C4A_2 C5O_2 171.81(11) . . . . ?
O4_2 C4_2 C4A_2 C5H_2 -8.44(17) . . . . ?
C3_2 C4_2 C4A_2 C5H_2 171.81(11) . . . . ?
O4_2 C4_2 C4A_2 C8A_2 168.91(11) . . . . ?
C3_2 C4_2 C4A_2 C8A_2 -10.83(16) . . . . ?
C5O_2 C6_2 C7_2 C8H_2 1.0(2) . . . . ?
C5H_2 C6_2 C7_2 C8O_2 1.0(2) . . . . ?
C5O_2 C4A_2 C8A_2 C8H_2 1.63(17) . . . . ?
C4_2 C4A_2 C8A_2 C8H_2 -175.73(11) . . . . ?
C5H_2 C4A_2 C8A_2 C8O_2 1.63(17) . . . . ?
C4_2 C4A_2 C8A_2 C8O_2 -175.73(11) . . . . ?
C5O_2 C4A_2 C8A_2 C1_2 -178.85(11) . . . . ?
C5H_2 C4A_2 C8A_2 C1_2 -178.85(11) . . . . ?
C4_2 C4A_2 C8A_2 C1_2 3.80(16) . . . . ?
C8H_2 C8A_2 C1_2 O1_2 4.50(17) . . . . ?
C8O_2 C8A_2 C1_2 O1_2 4.50(17) . . . . ?
C4A_2 C8A_2 C1_2 O1_2 -175.03(11) . . . . ?
C8H_2 C8A_2 C1_2 C2_2 -175.15(11) . . . . ?
C8O_2 C8A_2 C1_2 C2_2 -175.15(11) . . . . ?
C4A_2 C8A_2 C1_2 C2_2 5.32(16) . . . . ?
O1_2 C1_2 C2_2 C3_2 172.88(11) . . . . ?
C8A_2 C1_2 C2_2 C3_2 -7.46(16) . . . . ?
O1_2 C1_2 C2_2 Pd_1 -112.72(11) . . . . ?
C8A_2 C1_2 C2_2 Pd_1 66.93(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.33(16) . . . . ?
Pd_1 C2_2 C3_2 C4_2 -92.50(10) . . . . ?
C1_2 C2_2 C3_2 Pd_1 92.83(10) . . . . ?
O4_2 C4_2 C3_2 C2_2 -170.97(11) . . . . ?
C4A_2 C4_2 C3_2 C2_2 8.77(15) . . . . ?
O4_2 C4_2 C3_2 Pd_1 114.30(11) . . . . ?
C4A_2 C4_2 C3_2 Pd_1 -65.96(11) . . . . ?
C4A_2 C8A_2 C8O_2 OA_2 175.66(18) . . . . ?
C1_2 C8A_2 C8O_2 OA_2 -3.9(2) . . . . ?
C4A_2 C8A_2 C8O_2 C7_2 -2.64(19) . . . . ?
C1_2 C8A_2 C8O_2 C7_2 177.82(12) . . . . ?
C6_2 C7_2 C8O_2 OA_2 -177.09(18) . . . . ?
C6_2 C7_2 C8O_2 C8A_2 1.3(2) . . . . ?
C4A_2 C8A_2 C8H_2 C7_2 -2.64(19) . . . . ?
C1_2 C8A_2 C8H_2 C7_2 177.82(12) . . . . ?
C6_2 C7_2 C8H_2 C8A_2 1.3(2) . . . . ?
C7_2 C6_2 C5H_2 C4A_2 -2.0(2) . . . . ?
C8A_2 C4A_2 C5H_2 C6_2 0.70(19) . . . . ?
C4_2 C4A_2 C5H_2 C6_2 178.08(12) . . . . ?
C7_2 C6_2 C5O_2 OB_2 179.01(17) . . . . ?
C7_2 C6_2 C5O_2 C4A_2 -2.0(2) . . . . ?
C8A_2 C4A_2 C5O_2 OB_2 179.49(17) . . . . ?
C4_2 C4A_2 C5O_2 OB_2 -3.1(2) . . . . ?
C8A_2 C4A_2 C5O_2 C6_2 0.70(19) . . . . ?
C4_2 C4A_2 C5O_2 C6_2 178.08(12) . . . . ?
C23_3 C28_3 C27_3 C26_3 1.32(18) . . . . ?
C28_3 C27_3 C26_3 C25_3 -1.51(19) . . . . ?
C27_3 C26_3 C25_3 C24_3 -0.4(2) . . . . ?
C26_3 C25_3 C24_3 O0_3 -176.77(11) . . . . ?
C26_3 C25_3 C24_3 C23_3 2.67(18) . . . . ?
C25_3 C24_3 C23_3 C28_3 -2.82(16) . . . . ?
O0_3 C24_3 C23_3 C28_3 176.62(9) . . . . ?
C25_3 C24_3 C23_3 P10_3 176.30(9) . . . . ?
O0_3 C24_3 C23_3 P10_3 -4.26(14) . . . . ?
C27_3 C28_3 C23_3 C24_3 0.80(16) . . . . ?
C27_3 C28_3 C23_3 P10_3 -178.31(9) . . . . ?
C24_3 C23_3 P10_3 C11_3 93.88(9) . . . . ?
C28_3 C23_3 P10_3 C11_3 -87.03(10) . . . . ?
C24_3 C23_3 P10_3 C17_3 -158.45(9) . . . . ?
C28_3 C23_3 P10_3 C17_3 20.63(10) . . . . ?
C24_3 C23_3 P10_3 Pd_1 -31.88(10) . . . . ?
C28_3 C23_3 P10_3 Pd_1 147.20(8) . . . . ?
C11_3 P10_3 C17_3 C18_3 -3.62(11) . . . . ?
C23_3 P10_3 C17_3 C18_3 -112.43(10) . . . . ?
Pd_1 P10_3 C17_3 C18_3 115.90(9) . . . . ?
C11_3 P10_3 C17_3 C22_3 178.02(9) . . . . ?
C23_3 P10_3 C17_3 C22_3 69.21(10) . . . . ?
Pd_1 P10_3 C17_3 C22_3 -62.46(10) . . . . ?
C22_3 C17_3 C18_3 C19_3 -0.58(17) . . . . ?
P10_3 C17_3 C18_3 C19_3 -178.93(10) . . . . ?
C17_3 C18_3 C19_3 C20_3 -0.27(19) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.7(2) . . . . ?
C19_3 C20_3 C21_3 C22_3 -0.3(2) . . . . ?
C20_3 C21_3 C22_3 C17_3 -0.59(19) . . . . ?
C18_3 C17_3 C22_3 C21_3 1.02(17) . . . . ?
P10_3 C17_3 C22_3 C21_3 179.45(10) . . . . ?
C17_3 P10_3 C11_3 C16_3 -98.42(10) . . . . ?
C23_3 P10_3 C11_3 C16_3 7.00(11) . . . . ?
Pd_1 P10_3 C11_3 C16_3 139.62(9) . . . . ?
C17_3 P10_3 C11_3 C12_3 81.32(10) . . . . ?
C23_3 P10_3 C11_3 C12_3 -173.25(8) . . . . ?
Pd_1 P10_3 C11_3 C12_3 -40.63(9) . . . . ?
C16_3 C11_3 C12_3 C13_3 0.80(17) . . . . ?
P10_3 C11_3 C12_3 C13_3 -178.96(9) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.69(18) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.16(19) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.26(19) . . . . ?
C12_3 C11_3 C16_3 C15_3 -0.37(17) . . . . ?
P10_3 C11_3 C16_3 C15_3 179.37(9) . . . . ?
C14_3 C15_3 C16_3 C11_3 -0.16(18) . . . . ?
C43_3 C48_3 C47_3 C46_3 -0.31(18) . . . . ?
C48_3 C47_3 C46_3 C45_3 0.38(19) . . . . ?
C47_3 C46_3 C45_3 C44_3 0.2(2) . . . . ?
C46_3 C45_3 C44_3 C43_3 -0.90(19) . . . . ?
C47_3 C48_3 C43_3 C44_3 -0.36(17) . . . . ?
C47_3 C48_3 C43_3 P30_3 179.25(9) . . . . ?
C45_3 C44_3 C43_3 C48_3 0.97(17) . . . . ?
C45_3 C44_3 C43_3 P30_3 -178.66(10) . . . . ?
C48_3 C43_3 P30_3 C31_3 -106.85(10) . . . . ?
C44_3 C43_3 P30_3 C31_3 72.78(10) . . . . ?
C48_3 C43_3 P30_3 C37_3 -1.48(10) . . . . ?
C44_3 C43_3 P30_3 C37_3 178.14(9) . . . . ?
C48_3 C43_3 P30_3 Pd_1 128.27(9) . . . . ?
C44_3 C43_3 P30_3 Pd_1 -52.11(10) . . . . ?
C43_3 P30_3 C37_3 C38_3 80.07(9) . . . . ?
C31_3 P30_3 C37_3 C38_3 -172.65(8) . . . . ?
Pd_1 P30_3 C37_3 C38_3 -47.78(9) . . . . ?
C43_3 P30_3 C37_3 C42_3 -103.20(10) . . . . ?
C31_3 P30_3 C37_3 C42_3 4.08(10) . . . . ?
Pd_1 P30_3 C37_3 C42_3 128.95(9) . . . . ?
C42_3 C37_3 C38_3 O0_3 176.41(9) . . . . ?
P30_3 C37_3 C38_3 O0_3 -6.66(12) . . . . ?
C42_3 C37_3 C38_3 C39_3 -1.67(16) . . . . ?
P30_3 C37_3 C38_3 C39_3 175.25(8) . . . . ?
O0_3 C38_3 C39_3 C40_3 -177.09(10) . . . . ?
C37_3 C38_3 C39_3 C40_3 0.87(17) . . . . ?
C38_3 C39_3 C40_3 C41_3 0.45(18) . . . . ?
C39_3 C40_3 C41_3 C42_3 -0.91(19) . . . . ?
C40_3 C41_3 C42_3 C37_3 0.06(18) . . . . ?
C38_3 C37_3 C42_3 C41_3 1.20(16) . . . . ?
P30_3 C37_3 C42_3 C41_3 -175.53(9) . . . . ?
C43_3 P30_3 C31_3 C36_3 5.90(11) . . . . ?
C37_3 P30_3 C31_3 C36_3 -101.48(11) . . . . ?
Pd_1 P30_3 C31_3 C36_3 131.18(10) . . . . ?
C43_3 P30_3 C31_3 C32_3 -177.68(9) . . . . ?
C37_3 P30_3 C31_3 C32_3 74.94(10) . . . . ?
Pd_1 P30_3 C31_3 C32_3 -52.41(10) . . . . ?
C36_3 C31_3 C32_3 C33_3 1.26(19) . . . . ?
P30_3 C31_3 C32_3 C33_3 -175.30(10) . . . . ?
C31_3 C32_3 C33_3 C34_3 -1.6(2) . . . . ?
C32_3 C33_3 C34_3 C35_3 0.8(2) . . . . ?
C33_3 C34_3 C35_3 C36_3 0.2(2) . . . . ?
C34_3 C35_3 C36_3 C31_3 -0.6(2) . . . . ?
C32_3 C31_3 C36_3 C35_3 -0.18(19) . . . . ?
P30_3 C31_3 C36_3 C35_3 176.18(10) . . . . ?
C39_3 C38_3 O0_3 C24_3 -35.49(14) . . . . ?
C37_3 C38_3 O0_3 C24_3 146.43(10) . . . . ?
C25_3 C24_3 O0_3 C38_3 92.99(12) . . . . ?
C23_3 C24_3 O0_3 C38_3 -86.47(12) . . . . ?

_refine_diff_density_max         2.275
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_AR12LT
_database_code_depnum_ccdc_archive 'CCDC 2441624'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 N O3 P Pd'
_chemical_formula_sum            'C33 H30 N O3 P Pd'
_chemical_formula_weight         625.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.714(5)
_cell_length_b                   18.484(4)
_cell_length_c                   26.741(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11227(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11956
_cell_measurement_theta_min      1.329
_cell_measurement_theta_max      31.104

_exptl_crystal_description       Rods
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            264364
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         31.104
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24860
_reflns_number_gt                20807
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq and Ufactors=1.5Ueq for hydroxyl and methyl groups.
Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+7.7814P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24860
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd_A:1 Pd 0.35913(2) 0.38091(2) 0.28301(2) 0.01834(3) Uani 1 1 d . . . . .
P_A:3 P 0.31882(2) 0.27792(2) 0.24786(2) 0.01739(6) Uani 1 1 d . . . . .
C18_A:3 C 0.30374(7) 0.15173(9) 0.30584(6) 0.0224(3) Uani 1 1 d . . . . .
H18_A:3 H 0.336634 0.132198 0.288549 0.027 Uiso 1 1 calc R U . . .
C17_A:3 C 0.27715(8) 0.11227(9) 0.34422(6) 0.0262(3) Uani 1 1 d . . . . .
H17_A:3 H 0.292792 0.066594 0.353648 0.031 Uiso 1 1 calc R U . . .
C16_A:3 C 0.22799(8) 0.13944(10) 0.36865(6) 0.0286(3) Uani 1 1 d . . . . .
H16_A:3 H 0.209875 0.112539 0.394719 0.034 Uiso 1 1 calc R U . . .
C15_A:3 C 0.20555(8) 0.20620(10) 0.35466(6) 0.0292(3) Uani 1 1 d . . . . .
H15_A:3 H 0.171251 0.224311 0.370674 0.035 Uiso 1 1 calc R U . . .
C14_A:3 C 0.23251(7) 0.24685(10) 0.31761(6) 0.0253(3) Uani 1 1 d . . . . .
H14_A:3 H 0.217366 0.293104 0.308984 0.030 Uiso 1 1 calc R U . . .
C13_A:3 C 0.28215(7) 0.21953(8) 0.29293(5) 0.0203(2) Uani 1 1 d . . . . .
C7_A:3 C 0.26497(6) 0.29217(8) 0.19844(5) 0.0190(2) Uani 1 1 d . . . . .
C8_A:3 C 0.27224(7) 0.35115(9) 0.16668(6) 0.0222(2) Uani 1 1 d . . . . .
H8_A:3 H 0.303249 0.384571 0.172568 0.027 Uiso 1 1 calc R U . . .
C9_A:3 C 0.23431(8) 0.36158(10) 0.12624(6) 0.0265(3) Uani 1 1 d . . . . .
H9_A:3 H 0.239742 0.401741 0.104559 0.032 Uiso 1 1 calc R U . . .
C10_A:3 C 0.18878(8) 0.31334(10) 0.11777(6) 0.0278(3) Uani 1 1 d . . . . .
H10_A:3 H 0.162996 0.320316 0.090216 0.033 Uiso 1 1 calc R U . . .
C11_A:3 C 0.18078(7) 0.25456(10) 0.14965(6) 0.0265(3) Uani 1 1 d . . . . .
H11_A:3 H 0.149462 0.221552 0.143826 0.032 Uiso 1 1 calc R U . . .
C12_A:3 C 0.21849(7) 0.24405(9) 0.18997(6) 0.0227(3) Uani 1 1 d . . . . .
H12_A:3 H 0.212675 0.204121 0.211786 0.027 Uiso 1 1 calc R U . . .
C1_A:3 C 0.37292(6) 0.21858(8) 0.21906(5) 0.0187(2) Uani 1 1 d . . . . .
C2_A:3 C 0.42600(7) 0.20816(9) 0.24437(6) 0.0226(3) Uani 1 1 d . . . . .
H2_A:3 H 0.433035 0.232943 0.274910 0.027 Uiso 1 1 calc R U . . .
C3_A:3 C 0.46857(7) 0.16192(9) 0.22530(6) 0.0261(3) Uani 1 1 d . . . . .
H3_A:3 H 0.504069 0.153926 0.243259 0.031 Uiso 1 1 calc R U . . .
C4_A:3 C 0.45913(8) 0.12736(9) 0.17986(6) 0.0269(3) Uani 1 1 d . . . . .
H4_A:3 H 0.488144 0.095625 0.166692 0.032 Uiso 1 1 calc R U . . .
C5_A:3 C 0.40733(8) 0.13926(10) 0.15382(6) 0.0274(3) Uani 1 1 d . . . . .
H5_A:3 H 0.401459 0.116827 0.122248 0.033 Uiso 1 1 calc R U . . .
C6_A:3 C 0.36384(7) 0.18386(9) 0.17361(6) 0.0229(3) Uani 1 1 d . . . . .
H6_A:3 H 0.327901 0.190589 0.156043 0.027 Uiso 1 1 calc R U . . .
O4_A:2 O 0.20021(6) 0.42745(9) 0.29272(6) 0.0380(3) Uani 1 1 d . . . . .
C4_A:2 C 0.25050(7) 0.45293(10) 0.28937(7) 0.0279(3) Uani 1 1 d . . . . .
C4A_A:2 C 0.26791(8) 0.49842(9) 0.24625(6) 0.0270(3) Uani 1 1 d . . . . .
C6_A:2 C 0.24728(10) 0.54115(11) 0.16329(8) 0.0384(4) Uani 1 1 d . . . . .
H6_A:2 H 0.221136 0.545275 0.135713 0.046 Uiso 1 1 calc R U . . .
C7_A:2 C 0.30258(11) 0.57042(11) 0.16008(8) 0.0387(4) Uani 1 1 d . . . . .
H7_A:2 H 0.315100 0.592608 0.129852 0.046 Uiso 1 1 calc R U . . .
C8A_A:2 C 0.32387(8) 0.53065(9) 0.24487(7) 0.0278(3) Uani 1 1 d . . . . .
C1_A:2 C 0.36446(8) 0.52640(10) 0.28848(7) 0.0282(3) Uani 1 1 d . . . . .
O1_A:2 O 0.41013(7) 0.56401(9) 0.28972(7) 0.0412(3) Uani 1 1 d . . . . .
C2_A:2 C 0.34917(7) 0.47639(9) 0.32792(6) 0.0255(3) Uani 1 1 d . . . . .
H2_A:2 H 0.375619 0.469028 0.354965 0.031 Uiso 1 1 calc R U . . .
C3_A:2 C 0.29518(7) 0.43829(10) 0.32663(6) 0.0256(3) Uani 1 1 d . . . . .
H3_A:2 H 0.288017 0.401937 0.350989 0.031 Uiso 1 1 calc R U . . .
C8O_A:2 C 0.34098(10) 0.56772(10) 0.20149(8) 0.0348(4) Uani 1 1 d . . . . .
OA_A:2 O 0.39299(8) 0.59997(10) 0.19810(8) 0.0486(4) Uani 1 1 d . . . . .
HA_A:2 H 0.411465 0.594607 0.225061 0.073 Uiso 1 1 calc R U . . .
C5H_A:2 C 0.22896(9) 0.50566(11) 0.20615(7) 0.0335(4) Uani 1 1 d . . . . .
H5H_A:2 H 0.190259 0.486404 0.208251 0.040 Uiso 1 1 calc R U . . .
N_A:4 N 0.49287(6) 0.37679(8) 0.25198(5) 0.0249(2) Uani 1 1 d . . . . .
C_A:4 C 0.44373(7) 0.37609(9) 0.26244(6) 0.0234(3) Uani 1 1 d . . . . .
C1_A:4 C 0.55492(7) 0.38504(9) 0.23894(6) 0.0233(3) Uani 1 1 d . . . . .
C2_A:4 C 0.56631(7) 0.34323(10) 0.19077(6) 0.0279(3) Uani 1 1 d . . . . .
H2A_A:4 H 0.557477 0.291909 0.196097 0.042 Uiso 1 1 calc R U . . .
H2B_A:4 H 0.607697 0.348643 0.181132 0.042 Uiso 1 1 calc R U . . .
H2C_A:4 H 0.541062 0.362261 0.164123 0.042 Uiso 1 1 calc R U . . .
C3_A:4 C 0.56569(8) 0.46599(10) 0.23285(8) 0.0307(3) Uani 1 1 d . . . . .
H3A_A:4 H 0.539127 0.485298 0.207237 0.046 Uiso 1 1 calc R U . . .
H3B_A:4 H 0.606597 0.474180 0.222666 0.046 Uiso 1 1 calc R U . . .
H3C_A:4 H 0.558263 0.490515 0.264720 0.046 Uiso 1 1 calc R U . . .
C4_A:4 C 0.59109(8) 0.35299(11) 0.28153(6) 0.0295(3) Uani 1 1 d . . . . .
H4A_A:4 H 0.582383 0.379044 0.312579 0.044 Uiso 1 1 calc R U . . .
H4B_A:4 H 0.633093 0.357546 0.273780 0.044 Uiso 1 1 calc R U . . .
H4C_A:4 H 0.581040 0.301768 0.285615 0.044 Uiso 1 1 calc R U . . .
Pd_B:1 Pd 0.09719(2) 0.21791(2) 0.46152(2) 0.01738(3) Uani 1 1 d . . . . .
O4_B:2 O -0.05930(6) 0.15944(9) 0.47867(5) 0.0352(3) Uani 1 1 d . . . . .
C4_B:2 C -0.00843(7) 0.13736(10) 0.47767(6) 0.0261(3) Uani 1 1 d . . . . .
C4A_B:2 C 0.01734(7) 0.09809(10) 0.52103(6) 0.0263(3) Uani 1 1 d . . . . .
C6_B:2 C 0.00979(10) 0.06040(12) 0.60680(7) 0.0392(4) Uani 1 1 d . . . . .
H6_B:2 H -0.011866 0.057773 0.637137 0.047 Uiso 1 1 calc R U . . .
C7_B:2 C 0.06515(10) 0.03081(11) 0.60444(7) 0.0368(4) Uani 1 1 d . . . . .
H7_B:2 H 0.081805 0.009352 0.633456 0.044 Uiso 1 1 calc R U . . .
C8A_B:2 C 0.07353(7) 0.06604(9) 0.51747(6) 0.0241(3) Uani 1 1 d . . . . .
C1_B:2 C 0.10725(7) 0.06762(9) 0.46997(6) 0.0242(3) Uani 1 1 d . . . . .
O1_B:2 O 0.15371(6) 0.03159(8) 0.46551(5) 0.0322(3) Uani 1 1 d . . . . .
C2_B:2 C 0.08470(7) 0.11183(8) 0.42997(6) 0.0220(2) Uani 1 1 d . . . . .
H2_B:2 H 0.106866 0.116625 0.400025 0.026 Uiso 1 1 calc R U . . .
C3_B:2 C 0.03005(7) 0.14834(9) 0.43442(6) 0.0225(3) Uani 1 1 d . . . . .
H3_B:2 H 0.018127 0.180685 0.408736 0.027 Uiso 1 1 calc R U . . .
C8O_B:2 C 0.09735(9) 0.03187(10) 0.55983(7) 0.0301(3) Uani 1 1 d . . . . .
OA_B:2 O 0.14954(7) 0.00006(9) 0.55892(6) 0.0382(3) Uani 1 1 d . . . . .
HA_B:2 H 0.163674 0.002712 0.529955 0.057 Uiso 1 1 calc R U . . .
C5H_B:2 C -0.01501(9) 0.09413(12) 0.56542(7) 0.0340(4) Uani 1 1 d . . . . .
H5H_B:2 H -0.053443 0.114242 0.567272 0.041 Uiso 1 1 calc R U . . .
P_B:3 P 0.05749(2) 0.33037(2) 0.47865(2) 0.01829(6) Uani 1 1 d . . . . .
C18_B:3 C 0.01058(7) 0.44135(9) 0.41762(6) 0.0232(3) Uani 1 1 d . . . . .
H18_B:3 H 0.040233 0.471883 0.431110 0.028 Uiso 1 1 calc R U . . .
C17_B:3 C -0.02916(7) 0.46888(9) 0.38275(6) 0.0252(3) Uani 1 1 d . . . . .
H17_B:3 H -0.026227 0.517796 0.372124 0.030 Uiso 1 1 calc R U . . .
C16_B:3 C -0.07299(7) 0.42460(10) 0.36363(6) 0.0265(3) Uani 1 1 d . . . . .
H16_B:3 H -0.100105 0.443144 0.339812 0.032 Uiso 1 1 calc R U . . .
C15_B:3 C -0.07729(7) 0.35312(10) 0.37930(6) 0.0262(3) Uani 1 1 d . . . . .
H15_B:3 H -0.107636 0.323075 0.366397 0.031 Uiso 1 1 calc R U . . .
C14_B:3 C -0.03749(7) 0.32538(9) 0.41368(6) 0.0227(3) Uani 1 1 d . . . . .
H14_B:3 H -0.040599 0.276433 0.424191 0.027 Uiso 1 1 calc R U . . .
C13_B:3 C 0.00714(6) 0.36934(8) 0.43284(5) 0.0201(2) Uani 1 1 d . . . . .
C7_B:3 C 0.01383(7) 0.33298(9) 0.53558(5) 0.0214(2) Uani 1 1 d . . . . .
C8_B:3 C 0.02923(10) 0.28763(15) 0.57476(7) 0.0454(6) Uani 1 1 d . . . . .
H8_B:3 H 0.062618 0.256949 0.571928 0.054 Uiso 1 1 calc R U . . .
C9_B:3 C -0.00435(14) 0.2872(2) 0.61814(9) 0.0690(10) Uani 1 1 d . . . . .
H9_B:3 H 0.006595 0.256745 0.645180 0.083 Uiso 1 1 calc R U . . .
C10_B:3 C -0.05353(11) 0.33080(16) 0.62234(8) 0.0518(7) Uani 1 1 d . . . . .
H10_B:3 H -0.076365 0.329855 0.652091 0.062 Uiso 1 1 calc R U . . .
C11_B:3 C -0.06952(8) 0.37558(11) 0.58349(7) 0.0306(3) Uani 1 1 d . . . . .
H11_B:3 H -0.103419 0.405425 0.586256 0.037 Uiso 1 1 calc R U . . .
C12_B:3 C -0.03579(7) 0.37676(9) 0.54034(6) 0.0240(3) Uani 1 1 d . . . . .
H12_B:3 H -0.046649 0.407869 0.513605 0.029 Uiso 1 1 calc R U . . .
C1_B:3 C 0.11276(6) 0.40114(8) 0.48569(5) 0.0201(2) Uani 1 1 d . . . . .
C2_B:3 C 0.15342(7) 0.41100(9) 0.44679(6) 0.0246(3) Uani 1 1 d . . . . .
H2_B:3 H 0.151813 0.380716 0.418115 0.030 Uiso 1 1 calc R U . . .
C3_B:3 C 0.19584(8) 0.46453(9) 0.44991(7) 0.0280(3) Uani 1 1 d . . . . .
H3_B:3 H 0.222900 0.471184 0.423215 0.034 Uiso 1 1 calc R U . . .
C4_B:3 C 0.19905(8) 0.50854(10) 0.49185(7) 0.0296(3) Uani 1 1 d . . . . .
H4_B:3 H 0.228424 0.544987 0.494034 0.036 Uiso 1 1 calc R U . . .
C5_B:3 C 0.15931(8) 0.49912(10) 0.53043(7) 0.0309(3) Uani 1 1 d . . . . .
H5_B:3 H 0.161288 0.529351 0.559109 0.037 Uiso 1 1 calc R U . . .
C6_B:3 C 0.11640(7) 0.44554(10) 0.52745(6) 0.0258(3) Uani 1 1 d . . . . .
H6_B:3 H 0.089368 0.439292 0.554213 0.031 Uiso 1 1 calc R U . . .
N_B:4 N 0.22976(6) 0.25366(8) 0.48765(5) 0.0235(2) Uani 1 1 d . . . . .
C_B:4 C 0.18177(7) 0.23851(9) 0.47880(6) 0.0218(2) Uani 1 1 d . . . . .
C1_B:4 C 0.29016(7) 0.27654(9) 0.49737(6) 0.0242(3) Uani 1 1 d . . . . .
C2_B:4 C 0.28831(9) 0.33113(12) 0.53985(8) 0.0354(4) Uani 1 1 d . . . . .
H2A_B:4 H 0.261973 0.371056 0.530858 0.053 Uiso 1 1 calc R U . . .
H2B_B:4 H 0.328002 0.350027 0.545843 0.053 Uiso 1 1 calc R U . . .
H2C_B:4 H 0.273770 0.307505 0.570246 0.053 Uiso 1 1 calc R U . . .
C3_B:4 C 0.32559(8) 0.20993(11) 0.51154(9) 0.0370(4) Uani 1 1 d . . . . .
H3A_B:4 H 0.309596 0.189007 0.542349 0.055 Uiso 1 1 calc R U . . .
H3B_B:4 H 0.366796 0.223601 0.516871 0.055 Uiso 1 1 calc R U . . .
H3C_B:4 H 0.323222 0.174207 0.484531 0.055 Uiso 1 1 calc R U . . .
C4_B:4 C 0.31362(9) 0.31051(14) 0.44945(8) 0.0387(4) Uani 1 1 d . . . . .
H4A_B:4 H 0.312646 0.274688 0.422448 0.058 Uiso 1 1 calc R U . . .
H4B_B:4 H 0.354246 0.326644 0.454746 0.058 Uiso 1 1 calc R U . . .
H4C_B:4 H 0.289068 0.352064 0.440333 0.058 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
Pd_A:1 C_A:4 2.0009(16) . ?
Pd_A:1 C3_A:2 2.1436(15) . ?
Pd_A:1 C2_A:2 2.1467(16) . ?
Pd_A:1 P_A:3 2.3121(5) . ?
P_A:3 C1_A:3 1.8184(15) . ?
P_A:3 C13_A:3 1.8195(15) . ?
P_A:3 C7_A:3 1.8197(15) . ?
C18_A:3 C13_A:3 1.389(2) . ?
C18_A:3 C17_A:3 1.396(2) . ?
C18_A:3 H18_A:3 0.9500 . ?
C17_A:3 C16_A:3 1.388(3) . ?
C17_A:3 H17_A:3 0.9500 . ?
C16_A:3 C15_A:3 1.387(3) . ?
C16_A:3 H16_A:3 0.9500 . ?
C15_A:3 C14_A:3 1.386(2) . ?
C15_A:3 H15_A:3 0.9500 . ?
C14_A:3 C13_A:3 1.401(2) . ?
C14_A:3 H14_A:3 0.9500 . ?
C7_A:3 C8_A:3 1.392(2) . ?
C7_A:3 C12_A:3 1.399(2) . ?
C8_A:3 C9_A:3 1.396(2) . ?
C8_A:3 H8_A:3 0.9500 . ?
C9_A:3 C10_A:3 1.384(3) . ?
C9_A:3 H9_A:3 0.9500 . ?
C10_A:3 C11_A:3 1.393(3) . ?
C10_A:3 H10_A:3 0.9500 . ?
C11_A:3 C12_A:3 1.391(2) . ?
C11_A:3 H11_A:3 0.9500 . ?
C12_A:3 H12_A:3 0.9500 . ?
C1_A:3 C6_A:3 1.390(2) . ?
C1_A:3 C2_A:3 1.396(2) . ?
C2_A:3 C3_A:3 1.388(2) . ?
C2_A:3 H2_A:3 0.9500 . ?
C3_A:3 C4_A:3 1.389(3) . ?
C3_A:3 H3_A:3 0.9500 . ?
C4_A:3 C5_A:3 1.385(2) . ?
C4_A:3 H4_A:3 0.9500 . ?
C5_A:3 C6_A:3 1.391(2) . ?
C5_A:3 H5_A:3 0.9500 . ?
C6_A:3 H6_A:3 0.9500 . ?
O4_A:2 C4_A:2 1.239(2) . ?
C4_A:2 C3_A:2 1.448(2) . ?
C4_A:2 C4A_A:2 1.481(3) . ?
C4A_A:2 C5H_A:2 1.397(2) . ?
C4A_A:2 C8A_A:2 1.404(3) . ?
C6_A:2 C7_A:2 1.370(3) . ?
C6_A:2 C5H_A:2 1.384(3) . ?
C6_A:2 H6_A:2 0.9500 . ?
C7_A:2 C8O_A:2 1.410(3) . ?
C7_A:2 H7_A:2 0.9500 . ?
C8A_A:2 C8O_A:2 1.402(3) . ?
C8A_A:2 C1_A:2 1.488(3) . ?
C1_A:2 O1_A:2 1.249(2) . ?
C1_A:2 C2_A:2 1.445(3) . ?
C2_A:2 C3_A:2 1.415(2) . ?
C2_A:2 H2_A:2 0.9500 . ?
C3_A:2 H3_A:2 0.9500 . ?
C8O_A:2 OA_A:2 1.326(3) . ?
OA_A:2 HA_A:2 0.8400 . ?
C5H_A:2 H5H_A:2 0.9500 . ?
N_A:4 C_A:4 1.151(2) . ?
N_A:4 C1_A:4 1.460(2) . ?
C1_A:4 C4_A:4 1.524(2) . ?
C1_A:4 C2_A:4 1.524(2) . ?
C1_A:4 C3_A:4 1.525(2) . ?
C2_A:4 H2A_A:4 0.9800 . ?
C2_A:4 H2B_A:4 0.9800 . ?
C2_A:4 H2C_A:4 0.9800 . ?
C3_A:4 H3A_A:4 0.9800 . ?
C3_A:4 H3B_A:4 0.9800 . ?
C3_A:4 H3C_A:4 0.9800 . ?
C4_A:4 H4A_A:4 0.9800 . ?
C4_A:4 H4B_A:4 0.9800 . ?
C4_A:4 H4C_A:4 0.9800 . ?
Pd_B:1 C_B:4 2.0122(15) . ?
Pd_B:1 C3_B:2 2.1224(15) . ?
Pd_B:1 C2_B:2 2.1534(15) . ?
Pd_B:1 P_B:3 2.3117(6) . ?
O4_B:2 C4_B:2 1.226(2) . ?
C4_B:2 C3_B:2 1.464(2) . ?
C4_B:2 C4A_B:2 1.488(2) . ?
C4A_B:2 C5H_B:2 1.398(2) . ?
C4A_B:2 C8A_B:2 1.410(2) . ?
C6_B:2 C7_B:2 1.373(3) . ?
C6_B:2 C5H_B:2 1.389(3) . ?
C6_B:2 H6_B:2 0.9500 . ?
C7_B:2 C8O_B:2 1.399(3) . ?
C7_B:2 H7_B:2 0.9500 . ?
C8A_B:2 C8O_B:2 1.405(2) . ?
C8A_B:2 C1_B:2 1.483(2) . ?
C1_B:2 O1_B:2 1.254(2) . ?
C1_B:2 C2_B:2 1.440(2) . ?
C2_B:2 C3_B:2 1.418(2) . ?
C2_B:2 H2_B:2 0.9500 . ?
C3_B:2 H3_B:2 0.9500 . ?
C8O_B:2 OA_B:2 1.323(2) . ?
OA_B:2 HA_B:2 0.8400 . ?
C5H_B:2 H5H_B:2 0.9500 . ?
P_B:3 C7_B:3 1.8175(15) . ?
P_B:3 C1_B:3 1.8228(16) . ?
P_B:3 C13_B:3 1.8243(15) . ?
C18_B:3 C13_B:3 1.394(2) . ?
C18_B:3 C17_B:3 1.394(2) . ?
C18_B:3 H18_B:3 0.9500 . ?
C17_B:3 C16_B:3 1.386(2) . ?
C17_B:3 H17_B:3 0.9500 . ?
C16_B:3 C15_B:3 1.390(3) . ?
C16_B:3 H16_B:3 0.9500 . ?
C15_B:3 C14_B:3 1.388(2) . ?
C15_B:3 H15_B:3 0.9500 . ?
C14_B:3 C13_B:3 1.396(2) . ?
C14_B:3 H14_B:3 0.9500 . ?
C7_B:3 C8_B:3 1.387(2) . ?
C7_B:3 C12_B:3 1.393(2) . ?
C8_B:3 C9_B:3 1.388(3) . ?
C8_B:3 H8_B:3 0.9500 . ?
C9_B:3 C10_B:3 1.382(3) . ?
C9_B:3 H9_B:3 0.9500 . ?
C10_B:3 C11_B:3 1.377(3) . ?
C10_B:3 H10_B:3 0.9500 . ?
C11_B:3 C12_B:3 1.385(2) . ?
C11_B:3 H11_B:3 0.9500 . ?
C12_B:3 H12_B:3 0.9500 . ?
C1_B:3 C6_B:3 1.388(2) . ?
C1_B:3 C2_B:3 1.403(2) . ?
C2_B:3 C3_B:3 1.384(2) . ?
C2_B:3 H2_B:3 0.9500 . ?
C3_B:3 C4_B:3 1.387(3) . ?
C3_B:3 H3_B:3 0.9500 . ?
C4_B:3 C5_B:3 1.382(3) . ?
C4_B:3 H4_B:3 0.9500 . ?
C5_B:3 C6_B:3 1.392(2) . ?
C5_B:3 H5_B:3 0.9500 . ?
C6_B:3 H6_B:3 0.9500 . ?
N_B:4 C_B:4 1.150(2) . ?
N_B:4 C1_B:4 1.459(2) . ?
C1_B:4 C3_B:4 1.519(2) . ?
C1_B:4 C2_B:4 1.520(3) . ?
C1_B:4 C4_B:4 1.523(3) . ?
C2_B:4 H2A_B:4 0.9800 . ?
C2_B:4 H2B_B:4 0.9800 . ?
C2_B:4 H2C_B:4 0.9800 . ?
C3_B:4 H3A_B:4 0.9800 . ?
C3_B:4 H3B_B:4 0.9800 . ?
C3_B:4 H3C_B:4 0.9800 . ?
C4_B:4 H4A_B:4 0.9800 . ?
C4_B:4 H4B_B:4 0.9800 . ?
C4_B:4 H4C_B:4 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
C_A:4 Pd_A:1 C3_A:2 145.32(6) . . ?
C_A:4 Pd_A:1 C2_A:2 106.95(6) . . ?
C3_A:2 Pd_A:1 C2_A:2 38.50(6) . . ?
C_A:4 Pd_A:1 P_A:3 103.41(5) . . ?
C3_A:2 Pd_A:1 P_A:3 111.12(5) . . ?
C2_A:2 Pd_A:1 P_A:3 149.61(5) . . ?
C1_A:3 P_A:3 C13_A:3 103.42(7) . . ?
C1_A:3 P_A:3 C7_A:3 103.54(7) . . ?
C13_A:3 P_A:3 C7_A:3 105.03(7) . . ?
C1_A:3 P_A:3 Pd_A:1 113.65(5) . . ?
C13_A:3 P_A:3 Pd_A:1 113.60(5) . . ?
C7_A:3 P_A:3 Pd_A:1 116.24(5) . . ?
C13_A:3 C18_A:3 C17_A:3 120.08(15) . . ?
C13_A:3 C18_A:3 H18_A:3 120.0 . . ?
C17_A:3 C18_A:3 H18_A:3 120.0 . . ?
C16_A:3 C17_A:3 C18_A:3 120.32(16) . . ?
C16_A:3 C17_A:3 H17_A:3 119.8 . . ?
C18_A:3 C17_A:3 H17_A:3 119.8 . . ?
C15_A:3 C16_A:3 C17_A:3 119.39(15) . . ?
C15_A:3 C16_A:3 H16_A:3 120.3 . . ?
C17_A:3 C16_A:3 H16_A:3 120.3 . . ?
C14_A:3 C15_A:3 C16_A:3 120.86(16) . . ?
C14_A:3 C15_A:3 H15_A:3 119.6 . . ?
C16_A:3 C15_A:3 H15_A:3 119.6 . . ?
C15_A:3 C14_A:3 C13_A:3 119.80(16) . . ?
C15_A:3 C14_A:3 H14_A:3 120.1 . . ?
C13_A:3 C14_A:3 H14_A:3 120.1 . . ?
C18_A:3 C13_A:3 C14_A:3 119.48(14) . . ?
C18_A:3 C13_A:3 P_A:3 122.56(11) . . ?
C14_A:3 C13_A:3 P_A:3 117.82(12) . . ?
C8_A:3 C7_A:3 C12_A:3 119.25(14) . . ?
C8_A:3 C7_A:3 P_A:3 118.48(11) . . ?
C12_A:3 C7_A:3 P_A:3 122.20(11) . . ?
C7_A:3 C8_A:3 C9_A:3 120.51(15) . . ?
C7_A:3 C8_A:3 H8_A:3 119.7 . . ?
C9_A:3 C8_A:3 H8_A:3 119.7 . . ?
C10_A:3 C9_A:3 C8_A:3 119.93(16) . . ?
C10_A:3 C9_A:3 H9_A:3 120.0 . . ?
C8_A:3 C9_A:3 H9_A:3 120.0 . . ?
C9_A:3 C10_A:3 C11_A:3 119.99(15) . . ?
C9_A:3 C10_A:3 H10_A:3 120.0 . . ?
C11_A:3 C10_A:3 H10_A:3 120.0 . . ?
C12_A:3 C11_A:3 C10_A:3 120.21(16) . . ?
C12_A:3 C11_A:3 H11_A:3 119.9 . . ?
C10_A:3 C11_A:3 H11_A:3 119.9 . . ?
C11_A:3 C12_A:3 C7_A:3 120.10(15) . . ?
C11_A:3 C12_A:3 H12_A:3 119.9 . . ?
C7_A:3 C12_A:3 H12_A:3 119.9 . . ?
C6_A:3 C1_A:3 C2_A:3 119.24(13) . . ?
C6_A:3 C1_A:3 P_A:3 123.26(11) . . ?
C2_A:3 C1_A:3 P_A:3 117.50(11) . . ?
C3_A:3 C2_A:3 C1_A:3 120.58(15) . . ?
C3_A:3 C2_A:3 H2_A:3 119.7 . . ?
C1_A:3 C2_A:3 H2_A:3 119.7 . . ?
C2_A:3 C3_A:3 C4_A:3 119.79(15) . . ?
C2_A:3 C3_A:3 H3_A:3 120.1 . . ?
C4_A:3 C3_A:3 H3_A:3 120.1 . . ?
C5_A:3 C4_A:3 C3_A:3 119.86(15) . . ?
C5_A:3 C4_A:3 H4_A:3 120.1 . . ?
C3_A:3 C4_A:3 H4_A:3 120.1 . . ?
C4_A:3 C5_A:3 C6_A:3 120.40(15) . . ?
C4_A:3 C5_A:3 H5_A:3 119.8 . . ?
C6_A:3 C5_A:3 H5_A:3 119.8 . . ?
C1_A:3 C6_A:3 C5_A:3 120.05(15) . . ?
C1_A:3 C6_A:3 H6_A:3 120.0 . . ?
C5_A:3 C6_A:3 H6_A:3 120.0 . . ?
O4_A:2 C4_A:2 C3_A:2 121.72(18) . . ?
O4_A:2 C4_A:2 C4A_A:2 121.21(17) . . ?
C3_A:2 C4_A:2 C4A_A:2 117.05(15) . . ?
C5H_A:2 C4A_A:2 C8A_A:2 120.84(18) . . ?
C5H_A:2 C4A_A:2 C4_A:2 118.90(17) . . ?
C8A_A:2 C4A_A:2 C4_A:2 120.19(15) . . ?
C7_A:2 C6_A:2 C5H_A:2 120.97(19) . . ?
C7_A:2 C6_A:2 H6_A:2 119.5 . . ?
C5H_A:2 C6_A:2 H6_A:2 119.5 . . ?
C6_A:2 C7_A:2 C8O_A:2 120.2(2) . . ?
C6_A:2 C7_A:2 H7_A:2 119.9 . . ?
C8O_A:2 C7_A:2 H7_A:2 119.9 . . ?
C8O_A:2 C8A_A:2 C4A_A:2 118.67(17) . . ?
C8O_A:2 C8A_A:2 C1_A:2 120.15(17) . . ?
C4A_A:2 C8A_A:2 C1_A:2 121.18(16) . . ?
O1_A:2 C1_A:2 C2_A:2 122.42(17) . . ?
O1_A:2 C1_A:2 C8A_A:2 120.38(18) . . ?
C2_A:2 C1_A:2 C8A_A:2 117.18(15) . . ?
C3_A:2 C2_A:2 C1_A:2 120.60(15) . . ?
C3_A:2 C2_A:2 Pd_A:1 70.63(9) . . ?
C1_A:2 C2_A:2 Pd_A:1 95.30(10) . . ?
C3_A:2 C2_A:2 H2_A:2 119.7 . . ?
C1_A:2 C2_A:2 H2_A:2 119.7 . . ?
Pd_A:1 C2_A:2 H2_A:2 104.0 . . ?
C2_A:2 C3_A:2 C4_A:2 122.11(16) . . ?
C2_A:2 C3_A:2 Pd_A:1 70.87(9) . . ?
C4_A:2 C3_A:2 Pd_A:1 101.13(11) . . ?
C2_A:2 C3_A:2 H3_A:2 118.9 . . ?
C4_A:2 C3_A:2 H3_A:2 118.9 . . ?
Pd_A:1 C3_A:2 H3_A:2 98.0 . . ?
OA_A:2 C8O_A:2 C8A_A:2 121.5(2) . . ?
OA_A:2 C8O_A:2 C7_A:2 118.8(2) . . ?
C8A_A:2 C8O_A:2 C7_A:2 119.70(19) . . ?
C8O_A:2 OA_A:2 HA_A:2 109.5 . . ?
C6_A:2 C5H_A:2 C4A_A:2 119.37(19) . . ?
C6_A:2 C5H_A:2 H5H_A:2 120.3 . . ?
C4A_A:2 C5H_A:2 H5H_A:2 120.3 . . ?
C_A:4 N_A:4 C1_A:4 174.65(17) . . ?
N_A:4 C_A:4 Pd_A:1 176.28(15) . . ?
N_A:4 C1_A:4 C4_A:4 107.54(13) . . ?
N_A:4 C1_A:4 C2_A:4 108.22(13) . . ?
C4_A:4 C1_A:4 C2_A:4 110.06(14) . . ?
N_A:4 C1_A:4 C3_A:4 106.43(13) . . ?
C4_A:4 C1_A:4 C3_A:4 112.02(15) . . ?
C2_A:4 C1_A:4 C3_A:4 112.33(15) . . ?
C1_A:4 C2_A:4 H2A_A:4 109.5 . . ?
C1_A:4 C2_A:4 H2B_A:4 109.5 . . ?
H2A_A:4 C2_A:4 H2B_A:4 109.5 . . ?
C1_A:4 C2_A:4 H2C_A:4 109.5 . . ?
H2A_A:4 C2_A:4 H2C_A:4 109.5 . . ?
H2B_A:4 C2_A:4 H2C_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3A_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3B_A:4 109.5 . . ?
H3A_A:4 C3_A:4 H3B_A:4 109.5 . . ?
C1_A:4 C3_A:4 H3C_A:4 109.5 . . ?
H3A_A:4 C3_A:4 H3C_A:4 109.5 . . ?
H3B_A:4 C3_A:4 H3C_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4A_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4B_A:4 109.5 . . ?
H4A_A:4 C4_A:4 H4B_A:4 109.5 . . ?
C1_A:4 C4_A:4 H4C_A:4 109.5 . . ?
H4A_A:4 C4_A:4 H4C_A:4 109.5 . . ?
H4B_A:4 C4_A:4 H4C_A:4 109.5 . . ?
C_B:4 Pd_B:1 C3_B:2 151.53(6) . . ?
C_B:4 Pd_B:1 C2_B:2 112.84(6) . . ?
C3_B:2 Pd_B:1 C2_B:2 38.72(6) . . ?
C_B:4 Pd_B:1 P_B:3 99.02(5) . . ?
C3_B:2 Pd_B:1 P_B:3 109.40(5) . . ?
C2_B:2 Pd_B:1 P_B:3 147.67(4) . . ?
O4_B:2 C4_B:2 C3_B:2 122.26(16) . . ?
O4_B:2 C4_B:2 C4A_B:2 121.09(16) . . ?
C3_B:2 C4_B:2 C4A_B:2 116.65(14) . . ?
C5H_B:2 C4A_B:2 C8A_B:2 120.74(16) . . ?
C5H_B:2 C4A_B:2 C4_B:2 118.71(17) . . ?
C8A_B:2 C4A_B:2 C4_B:2 120.55(14) . . ?
C7_B:2 C6_B:2 C5H_B:2 120.91(18) . . ?
C7_B:2 C6_B:2 H6_B:2 119.5 . . ?
C5H_B:2 C6_B:2 H6_B:2 119.5 . . ?
C6_B:2 C7_B:2 C8O_B:2 120.82(18) . . ?
C6_B:2 C7_B:2 H7_B:2 119.6 . . ?
C8O_B:2 C7_B:2 H7_B:2 119.6 . . ?
C8O_B:2 C8A_B:2 C4A_B:2 118.86(15) . . ?
C8O_B:2 C8A_B:2 C1_B:2 120.02(16) . . ?
C4A_B:2 C8A_B:2 C1_B:2 121.12(14) . . ?
O1_B:2 C1_B:2 C2_B:2 122.01(16) . . ?
O1_B:2 C1_B:2 C8A_B:2 120.37(15) . . ?
C2_B:2 C1_B:2 C8A_B:2 117.62(14) . . ?
C3_B:2 C2_B:2 C1_B:2 121.26(14) . . ?
C3_B:2 C2_B:2 Pd_B:1 69.46(9) . . ?
C1_B:2 C2_B:2 Pd_B:1 100.30(10) . . ?
C3_B:2 C2_B:2 H2_B:2 119.4 . . ?
C1_B:2 C2_B:2 H2_B:2 119.4 . . ?
Pd_B:1 C2_B:2 H2_B:2 100.1 . . ?
C2_B:2 C3_B:2 C4_B:2 121.54(15) . . ?
C2_B:2 C3_B:2 Pd_B:1 71.82(9) . . ?
C4_B:2 C3_B:2 Pd_B:1 104.08(10) . . ?
C2_B:2 C3_B:2 H3_B:2 119.2 . . ?
C4_B:2 C3_B:2 H3_B:2 119.2 . . ?
Pd_B:1 C3_B:2 H3_B:2 94.0 . . ?
OA_B:2 C8O_B:2 C7_B:2 118.53(17) . . ?
OA_B:2 C8O_B:2 C8A_B:2 121.99(17) . . ?
C7_B:2 C8O_B:2 C8A_B:2 119.48(18) . . ?
C8O_B:2 OA_B:2 HA_B:2 109.5 . . ?
C6_B:2 C5H_B:2 C4A_B:2 119.11(19) . . ?
C6_B:2 C5H_B:2 H5H_B:2 120.4 . . ?
C4A_B:2 C5H_B:2 H5H_B:2 120.4 . . ?
C7_B:3 P_B:3 C1_B:3 105.68(7) . . ?
C7_B:3 P_B:3 C13_B:3 102.12(7) . . ?
C1_B:3 P_B:3 C13_B:3 102.58(7) . . ?
C7_B:3 P_B:3 Pd_B:1 113.75(5) . . ?
C1_B:3 P_B:3 Pd_B:1 113.40(5) . . ?
C13_B:3 P_B:3 Pd_B:1 117.81(5) . . ?
C13_B:3 C18_B:3 C17_B:3 120.50(15) . . ?
C13_B:3 C18_B:3 H18_B:3 119.7 . . ?
C17_B:3 C18_B:3 H18_B:3 119.7 . . ?
C16_B:3 C17_B:3 C18_B:3 119.73(16) . . ?
C16_B:3 C17_B:3 H17_B:3 120.1 . . ?
C18_B:3 C17_B:3 H17_B:3 120.1 . . ?
C17_B:3 C16_B:3 C15_B:3 120.04(15) . . ?
C17_B:3 C16_B:3 H16_B:3 120.0 . . ?
C15_B:3 C16_B:3 H16_B:3 120.0 . . ?
C14_B:3 C15_B:3 C16_B:3 120.35(15) . . ?
C14_B:3 C15_B:3 H15_B:3 119.8 . . ?
C16_B:3 C15_B:3 H15_B:3 119.8 . . ?
C15_B:3 C14_B:3 C13_B:3 120.06(15) . . ?
C15_B:3 C14_B:3 H14_B:3 120.0 . . ?
C13_B:3 C14_B:3 H14_B:3 120.0 . . ?
C18_B:3 C13_B:3 C14_B:3 119.28(14) . . ?
C18_B:3 C13_B:3 P_B:3 122.54(12) . . ?
C14_B:3 C13_B:3 P_B:3 118.15(12) . . ?
C8_B:3 C7_B:3 C12_B:3 119.08(15) . . ?
C8_B:3 C7_B:3 P_B:3 118.63(13) . . ?
C12_B:3 C7_B:3 P_B:3 122.23(12) . . ?
C7_B:3 C8_B:3 C9_B:3 119.73(19) . . ?
C7_B:3 C8_B:3 H8_B:3 120.1 . . ?
C9_B:3 C8_B:3 H8_B:3 120.1 . . ?
C10_B:3 C9_B:3 C8_B:3 120.6(2) . . ?
C10_B:3 C9_B:3 H9_B:3 119.7 . . ?
C8_B:3 C9_B:3 H9_B:3 119.7 . . ?
C11_B:3 C10_B:3 C9_B:3 120.15(18) . . ?
C11_B:3 C10_B:3 H10_B:3 119.9 . . ?
C9_B:3 C10_B:3 H10_B:3 119.9 . . ?
C10_B:3 C11_B:3 C12_B:3 119.47(17) . . ?
C10_B:3 C11_B:3 H11_B:3 120.3 . . ?
C12_B:3 C11_B:3 H11_B:3 120.3 . . ?
C11_B:3 C12_B:3 C7_B:3 120.96(15) . . ?
C11_B:3 C12_B:3 H12_B:3 119.5 . . ?
C7_B:3 C12_B:3 H12_B:3 119.5 . . ?
C6_B:3 C1_B:3 C2_B:3 118.73(14) . . ?
C6_B:3 C1_B:3 P_B:3 123.24(12) . . ?
C2_B:3 C1_B:3 P_B:3 118.04(11) . . ?
C3_B:3 C2_B:3 C1_B:3 120.43(15) . . ?
C3_B:3 C2_B:3 H2_B:3 119.8 . . ?
C1_B:3 C2_B:3 H2_B:3 119.8 . . ?
C2_B:3 C3_B:3 C4_B:3 120.31(16) . . ?
C2_B:3 C3_B:3 H3_B:3 119.8 . . ?
C4_B:3 C3_B:3 H3_B:3 119.8 . . ?
C5_B:3 C4_B:3 C3_B:3 119.70(16) . . ?
C5_B:3 C4_B:3 H4_B:3 120.2 . . ?
C3_B:3 C4_B:3 H4_B:3 120.2 . . ?
C4_B:3 C5_B:3 C6_B:3 120.29(16) . . ?
C4_B:3 C5_B:3 H5_B:3 119.9 . . ?
C6_B:3 C5_B:3 H5_B:3 119.9 . . ?
C1_B:3 C6_B:3 C5_B:3 120.55(15) . . ?
C1_B:3 C6_B:3 H6_B:3 119.7 . . ?
C5_B:3 C6_B:3 H6_B:3 119.7 . . ?
C_B:4 N_B:4 C1_B:4 176.88(17) . . ?
N_B:4 C_B:4 Pd_B:1 176.58(15) . . ?
N_B:4 C1_B:4 C3_B:4 107.92(14) . . ?
N_B:4 C1_B:4 C2_B:4 107.43(14) . . ?
C3_B:4 C1_B:4 C2_B:4 111.49(16) . . ?
N_B:4 C1_B:4 C4_B:4 107.37(14) . . ?
C3_B:4 C1_B:4 C4_B:4 111.02(17) . . ?
C2_B:4 C1_B:4 C4_B:4 111.39(16) . . ?
C1_B:4 C2_B:4 H2A_B:4 109.5 . . ?
C1_B:4 C2_B:4 H2B_B:4 109.5 . . ?
H2A_B:4 C2_B:4 H2B_B:4 109.5 . . ?
C1_B:4 C2_B:4 H2C_B:4 109.5 . . ?
H2A_B:4 C2_B:4 H2C_B:4 109.5 . . ?
H2B_B:4 C2_B:4 H2C_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3A_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3B_B:4 109.5 . . ?
H3A_B:4 C3_B:4 H3B_B:4 109.5 . . ?
C1_B:4 C3_B:4 H3C_B:4 109.5 . . ?
H3A_B:4 C3_B:4 H3C_B:4 109.5 . . ?
H3B_B:4 C3_B:4 H3C_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4A_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4B_B:4 109.5 . . ?
H4A_B:4 C4_B:4 H4B_B:4 109.5 . . ?
C1_B:4 C4_B:4 H4C_B:4 109.5 . . ?
H4A_B:4 C4_B:4 H4C_B:4 109.5 . . ?
H4B_B:4 C4_B:4 H4C_B:4 109.5 . . ?

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
C13_A:3 C18_A:3 C17_A:3 C16_A:3 2.0(2) . . . . ?
C18_A:3 C17_A:3 C16_A:3 C15_A:3 -0.1(3) . . . . ?
C17_A:3 C16_A:3 C15_A:3 C14_A:3 -1.8(3) . . . . ?
C16_A:3 C15_A:3 C14_A:3 C13_A:3 1.7(3) . . . . ?
C17_A:3 C18_A:3 C13_A:3 C14_A:3 -2.0(2) . . . . ?
C17_A:3 C18_A:3 C13_A:3 P_A:3 173.62(12) . . . . ?
C15_A:3 C14_A:3 C13_A:3 C18_A:3 0.2(2) . . . . ?
C15_A:3 C14_A:3 C13_A:3 P_A:3 -175.66(13) . . . . ?
C1_A:3 P_A:3 C13_A:3 C18_A:3 11.89(14) . . . . ?
C7_A:3 P_A:3 C13_A:3 C18_A:3 120.15(13) . . . . ?
Pd_A:1 P_A:3 C13_A:3 C18_A:3 -111.76(12) . . . . ?
C1_A:3 P_A:3 C13_A:3 C14_A:3 -172.43(12) . . . . ?
C7_A:3 P_A:3 C13_A:3 C14_A:3 -64.18(13) . . . . ?
Pd_A:1 P_A:3 C13_A:3 C14_A:3 63.91(13) . . . . ?
C1_A:3 P_A:3 C7_A:3 C8_A:3 -91.49(12) . . . . ?
C13_A:3 P_A:3 C7_A:3 C8_A:3 160.34(12) . . . . ?
Pd_A:1 P_A:3 C7_A:3 C8_A:3 33.86(13) . . . . ?
C1_A:3 P_A:3 C7_A:3 C12_A:3 85.34(13) . . . . ?
C13_A:3 P_A:3 C7_A:3 C12_A:3 -22.82(14) . . . . ?
Pd_A:1 P_A:3 C7_A:3 C12_A:3 -149.30(11) . . . . ?
C12_A:3 C7_A:3 C8_A:3 C9_A:3 -1.2(2) . . . . ?
P_A:3 C7_A:3 C8_A:3 C9_A:3 175.75(12) . . . . ?
C7_A:3 C8_A:3 C9_A:3 C10_A:3 0.5(2) . . . . ?
C8_A:3 C9_A:3 C10_A:3 C11_A:3 0.1(2) . . . . ?
C9_A:3 C10_A:3 C11_A:3 C12_A:3 -0.1(3) . . . . ?
C10_A:3 C11_A:3 C12_A:3 C7_A:3 -0.5(2) . . . . ?
C8_A:3 C7_A:3 C12_A:3 C11_A:3 1.2(2) . . . . ?
P_A:3 C7_A:3 C12_A:3 C11_A:3 -175.63(12) . . . . ?
C13_A:3 P_A:3 C1_A:3 C6_A:3 97.78(14) . . . . ?
C7_A:3 P_A:3 C1_A:3 C6_A:3 -11.59(15) . . . . ?
Pd_A:1 P_A:3 C1_A:3 C6_A:3 -138.59(12) . . . . ?
C13_A:3 P_A:3 C1_A:3 C2_A:3 -82.35(13) . . . . ?
C7_A:3 P_A:3 C1_A:3 C2_A:3 168.28(12) . . . . ?
Pd_A:1 P_A:3 C1_A:3 C2_A:3 41.27(13) . . . . ?
C6_A:3 C1_A:3 C2_A:3 C3_A:3 -2.0(2) . . . . ?
P_A:3 C1_A:3 C2_A:3 C3_A:3 178.09(12) . . . . ?
C1_A:3 C2_A:3 C3_A:3 C4_A:3 2.0(2) . . . . ?
C2_A:3 C3_A:3 C4_A:3 C5_A:3 0.1(3) . . . . ?
C3_A:3 C4_A:3 C5_A:3 C6_A:3 -2.0(3) . . . . ?
C2_A:3 C1_A:3 C6_A:3 C5_A:3 0.1(2) . . . . ?
P_A:3 C1_A:3 C6_A:3 C5_A:3 179.92(13) . . . . ?
C4_A:3 C5_A:3 C6_A:3 C1_A:3 2.0(3) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C5H_A:2 -7.3(3) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C5H_A:2 171.24(15) . . . . ?
O4_A:2 C4_A:2 C4A_A:2 C8A_A:2 175.77(17) . . . . ?
C3_A:2 C4_A:2 C4A_A:2 C8A_A:2 -5.6(2) . . . . ?
C5H_A:2 C6_A:2 C7_A:2 C8O_A:2 -2.9(3) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C8O_A:2 -2.7(2) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C8O_A:2 174.10(16) . . . . ?
C5H_A:2 C4A_A:2 C8A_A:2 C1_A:2 176.83(16) . . . . ?
C4_A:2 C4A_A:2 C8A_A:2 C1_A:2 -6.3(2) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 O1_A:2 10.2(3) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 O1_A:2 -169.31(17) . . . . ?
C8O_A:2 C8A_A:2 C1_A:2 C2_A:2 -168.48(16) . . . . ?
C4A_A:2 C8A_A:2 C1_A:2 C2_A:2 12.0(2) . . . . ?
O1_A:2 C1_A:2 C2_A:2 C3_A:2 175.89(17) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 C3_A:2 -5.4(2) . . . . ?
O1_A:2 C1_A:2 C2_A:2 Pd_A:1 -113.51(17) . . . . ?
C8A_A:2 C1_A:2 C2_A:2 Pd_A:1 65.18(15) . . . . ?
C1_A:2 C2_A:2 C3_A:2 C4_A:2 -6.8(2) . . . . ?
Pd_A:1 C2_A:2 C3_A:2 C4_A:2 -91.35(15) . . . . ?
C1_A:2 C2_A:2 C3_A:2 Pd_A:1 84.60(14) . . . . ?
O4_A:2 C4_A:2 C3_A:2 C2_A:2 -169.06(16) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 C2_A:2 12.4(2) . . . . ?
O4_A:2 C4_A:2 C3_A:2 Pd_A:1 116.66(16) . . . . ?
C4A_A:2 C4_A:2 C3_A:2 Pd_A:1 -61.92(16) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 OA_A:2 179.24(18) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 OA_A:2 -0.3(3) . . . . ?
C4A_A:2 C8A_A:2 C8O_A:2 C7_A:2 -1.5(3) . . . . ?
C1_A:2 C8A_A:2 C8O_A:2 C7_A:2 178.97(17) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 OA_A:2 -176.37(19) . . . . ?
C6_A:2 C7_A:2 C8O_A:2 C8A_A:2 4.3(3) . . . . ?
C7_A:2 C6_A:2 C5H_A:2 C4A_A:2 -1.3(3) . . . . ?
C8A_A:2 C4A_A:2 C5H_A:2 C6_A:2 4.1(3) . . . . ?
C4_A:2 C4A_A:2 C5H_A:2 C6_A:2 -172.72(17) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C5H_B:2 -7.5(3) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C5H_B:2 172.14(16) . . . . ?
O4_B:2 C4_B:2 C4A_B:2 C8A_B:2 172.98(17) . . . . ?
C3_B:2 C4_B:2 C4A_B:2 C8A_B:2 -7.4(2) . . . . ?
C5H_B:2 C6_B:2 C7_B:2 C8O_B:2 -2.0(3) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C8O_B:2 -1.9(3) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C8O_B:2 177.53(16) . . . . ?
C5H_B:2 C4A_B:2 C8A_B:2 C1_B:2 177.73(17) . . . . ?
C4_B:2 C4A_B:2 C8A_B:2 C1_B:2 -2.8(2) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 O1_B:2 8.3(2) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 O1_B:2 -171.33(16) . . . . ?
C8O_B:2 C8A_B:2 C1_B:2 C2_B:2 -171.45(15) . . . . ?
C4A_B:2 C8A_B:2 C1_B:2 C2_B:2 8.9(2) . . . . ?
O1_B:2 C1_B:2 C2_B:2 C3_B:2 175.67(15) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 C3_B:2 -4.5(2) . . . . ?
O1_B:2 C1_B:2 C2_B:2 Pd_B:1 -112.20(15) . . . . ?
C8A_B:2 C1_B:2 C2_B:2 Pd_B:1 67.59(15) . . . . ?
C1_B:2 C2_B:2 C3_B:2 C4_B:2 -5.9(2) . . . . ?
Pd_B:1 C2_B:2 C3_B:2 C4_B:2 -95.67(14) . . . . ?
C1_B:2 C2_B:2 C3_B:2 Pd_B:1 89.76(14) . . . . ?
O4_B:2 C4_B:2 C3_B:2 C2_B:2 -168.55(17) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 C2_B:2 11.8(2) . . . . ?
O4_B:2 C4_B:2 C3_B:2 Pd_B:1 114.37(17) . . . . ?
C4A_B:2 C4_B:2 C3_B:2 Pd_B:1 -65.29(16) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 OA_B:2 -177.30(19) . . . . ?
C6_B:2 C7_B:2 C8O_B:2 C8A_B:2 2.4(3) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 OA_B:2 179.26(17) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 OA_B:2 -0.4(3) . . . . ?
C4A_B:2 C8A_B:2 C8O_B:2 C7_B:2 -0.4(3) . . . . ?
C1_B:2 C8A_B:2 C8O_B:2 C7_B:2 179.92(16) . . . . ?
C7_B:2 C6_B:2 C5H_B:2 C4A_B:2 -0.4(3) . . . . ?
C8A_B:2 C4A_B:2 C5H_B:2 C6_B:2 2.3(3) . . . . ?
C4_B:2 C4A_B:2 C5H_B:2 C6_B:2 -177.14(18) . . . . ?
C13_B:3 C18_B:3 C17_B:3 C16_B:3 1.0(2) . . . . ?
C18_B:3 C17_B:3 C16_B:3 C15_B:3 0.1(2) . . . . ?
C17_B:3 C16_B:3 C15_B:3 C14_B:3 -0.7(3) . . . . ?
C16_B:3 C15_B:3 C14_B:3 C13_B:3 0.1(2) . . . . ?
C17_B:3 C18_B:3 C13_B:3 C14_B:3 -1.5(2) . . . . ?
C17_B:3 C18_B:3 C13_B:3 P_B:3 -179.53(12) . . . . ?
C15_B:3 C14_B:3 C13_B:3 C18_B:3 1.0(2) . . . . ?
C15_B:3 C14_B:3 C13_B:3 P_B:3 179.06(12) . . . . ?
C7_B:3 P_B:3 C13_B:3 C18_B:3 99.56(13) . . . . ?
C1_B:3 P_B:3 C13_B:3 C18_B:3 -9.78(14) . . . . ?
Pd_B:1 P_B:3 C13_B:3 C18_B:3 -135.07(11) . . . . ?
C7_B:3 P_B:3 C13_B:3 C14_B:3 -78.47(13) . . . . ?
C1_B:3 P_B:3 C13_B:3 C14_B:3 172.19(12) . . . . ?
Pd_B:1 P_B:3 C13_B:3 C14_B:3 46.90(13) . . . . ?
C1_B:3 P_B:3 C7_B:3 C8_B:3 -93.57(18) . . . . ?
C13_B:3 P_B:3 C7_B:3 C8_B:3 159.47(17) . . . . ?
Pd_B:1 P_B:3 C7_B:3 C8_B:3 31.46(19) . . . . ?
C1_B:3 P_B:3 C7_B:3 C12_B:3 89.07(15) . . . . ?
C13_B:3 P_B:3 C7_B:3 C12_B:3 -17.89(15) . . . . ?
Pd_B:1 P_B:3 C7_B:3 C12_B:3 -145.89(12) . . . . ?
C12_B:3 C7_B:3 C8_B:3 C9_B:3 -0.9(4) . . . . ?
P_B:3 C7_B:3 C8_B:3 C9_B:3 -178.3(3) . . . . ?
C7_B:3 C8_B:3 C9_B:3 C10_B:3 1.0(5) . . . . ?
C8_B:3 C9_B:3 C10_B:3 C11_B:3 -0.5(5) . . . . ?
C9_B:3 C10_B:3 C11_B:3 C12_B:3 -0.3(4) . . . . ?
C10_B:3 C11_B:3 C12_B:3 C7_B:3 0.4(3) . . . . ?
C8_B:3 C7_B:3 C12_B:3 C11_B:3 0.2(3) . . . . ?
P_B:3 C7_B:3 C12_B:3 C11_B:3 177.51(14) . . . . ?
C7_B:3 P_B:3 C1_B:3 C6_B:3 -0.64(16) . . . . ?
C13_B:3 P_B:3 C1_B:3 C6_B:3 105.98(14) . . . . ?
Pd_B:1 P_B:3 C1_B:3 C6_B:3 -125.90(13) . . . . ?
C7_B:3 P_B:3 C1_B:3 C2_B:3 179.48(12) . . . . ?
C13_B:3 P_B:3 C1_B:3 C2_B:3 -73.90(13) . . . . ?
Pd_B:1 P_B:3 C1_B:3 C2_B:3 54.22(13) . . . . ?
C6_B:3 C1_B:3 C2_B:3 C3_B:3 -0.7(2) . . . . ?
P_B:3 C1_B:3 C2_B:3 C3_B:3 179.19(13) . . . . ?
C1_B:3 C2_B:3 C3_B:3 C4_B:3 0.7(3) . . . . ?
C2_B:3 C3_B:3 C4_B:3 C5_B:3 -0.5(3) . . . . ?
C3_B:3 C4_B:3 C5_B:3 C6_B:3 0.3(3) . . . . ?
C2_B:3 C1_B:3 C6_B:3 C5_B:3 0.5(3) . . . . ?
P_B:3 C1_B:3 C6_B:3 C5_B:3 -179.41(14) . . . . ?
C4_B:3 C5_B:3 C6_B:3 C1_B:3 -0.3(3) . . . . ?

_refine_diff_density_max         1.710
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.094

