# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bud
_database_code_depnum_ccdc_archive 'CCDC 1488860'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H16 F6 N2 O4 Pd2'
_chemical_formula_sum            'C30 H16 F6 N2 O4 Pd2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         795.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.502(6)
_cell_length_b                   21.414(7)
_cell_length_c                   13.415(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.006(4)
_cell_angle_gamma                90
_cell_volume                     5295(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110098
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13392
_reflns_number_gt                10914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.1 (Macrae, 2006)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+0.4910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13392
_refine_ls_number_parameters     793
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
Pd1A Pd 0.49103(2) 0.32859(2) 0.11333(2) 0.01899(4) Uani 1 1 d . . . . .
Pd2A Pd 0.49861(2) 0.31683(2) 0.32713(2) 0.02256(5) Uani 1 1 d . . . . .
N1A N 0.55717(10) 0.25337(9) 0.10872(13) 0.0207(4) Uani 1 1 d . . . . .
C2A C 0.62923(12) 0.25090(12) 0.12939(17) 0.0251(5) Uani 1 1 d . . . . .
H2A H 0.6554 0.2886 0.1432 0.030 Uiso 1 1 calc R U . . .
C3A C 0.66695(13) 0.19434(12) 0.13119(18) 0.0301(6) Uani 1 1 d . . . . .
H3A H 0.7181 0.1939 0.1463 0.036 Uiso 1 1 calc R U . . .
C4A C 0.63018(13) 0.13948(12) 0.11118(18) 0.0310(6) Uani 1 1 d . . . . .
H4A H 0.6557 0.1009 0.1122 0.037 Uiso 1 1 calc R U . . .
C5A C 0.55435(13) 0.14071(11) 0.08916(17) 0.0263(5) Uani 1 1 d . . . . .
C6A C 0.50879(14) 0.08717(12) 0.06576(19) 0.0325(6) Uani 1 1 d . . . . .
H6A H 0.5299 0.0467 0.0658 0.039 Uiso 1 1 calc R U . . .
C7A C 0.43658(14) 0.09349(12) 0.04374(19) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.4083 0.0572 0.0282 0.039 Uiso 1 1 calc R U . . .
C8A C 0.40080(12) 0.15319(12) 0.04297(17) 0.0248(5) Uani 1 1 d . . . . .
C9A C 0.32582(13) 0.16294(12) 0.01954(18) 0.0303(6) Uani 1 1 d . . . . .
H9A H 0.2947 0.1286 0.0025 0.036 Uiso 1 1 calc R U . . .
C10A C 0.29813(12) 0.22239(12) 0.02144(17) 0.0282(5) Uani 1 1 d . . . . .
H10A H 0.2476 0.2284 0.0052 0.034 Uiso 1 1 calc R U . . .
C11A C 0.34217(12) 0.27471(12) 0.04674(16) 0.0243(5) Uani 1 1 d . . . . .
H11A H 0.3212 0.3152 0.0476 0.029 Uiso 1 1 calc R U . . .
C12A C 0.41596(11) 0.26710(11) 0.07031(15) 0.0195(4) Uani 1 1 d . . . . .
C13A C 0.44415(12) 0.20592(11) 0.06750(16) 0.0217(5) Uani 1 1 d . . . . .
C14A C 0.52016(12) 0.19884(11) 0.08911(16) 0.0210(5) Uani 1 1 d . . . . .
N15A N 0.43042(10) 0.24297(9) 0.32401(13) 0.0225(4) Uani 1 1 d . . . . .
C16A C 0.35930(12) 0.24231(12) 0.29696(17) 0.0249(5) Uani 1 1 d . . . . .
H16A H 0.3350 0.2804 0.2798 0.030 Uiso 1 1 calc R U . . .
C17A C 0.31976(13) 0.18655(12) 0.29337(18) 0.0299(6) Uani 1 1 d . . . . .
H17A H 0.2694 0.1870 0.2724 0.036 Uiso 1 1 calc R U . . .
C18A C 0.35348(13) 0.13096(12) 0.32006(18) 0.0311(6) Uani 1 1 d . . . . .
H18A H 0.3265 0.0932 0.3185 0.037 Uiso 1 1 calc R U . . .
C19A C 0.42810(13) 0.13077(12) 0.34954(18) 0.0283(5) Uani 1 1 d . . . . .
C20A C 0.47072(15) 0.07658(12) 0.38161(19) 0.0350(6) Uani 1 1 d . . . . .
H20A H 0.4476 0.0371 0.3849 0.042 Uiso 1 1 calc R U . . .
C21A C 0.54292(15) 0.08124(13) 0.40707(19) 0.0364(6) Uani 1 1 d . . . . .
H21A H 0.5690 0.0450 0.4298 0.044 Uiso 1 1 calc R U . . .
C22A C 0.58140(13) 0.13884(12) 0.40090(17) 0.0293(6) Uani 1 1 d . . . . .
C23A C 0.65651(14) 0.14691(14) 0.42286(19) 0.0361(6) Uani 1 1 d . . . . .
H23A H 0.6860 0.1122 0.4438 0.043 Uiso 1 1 calc R U . . .
C24A C 0.68740(14) 0.20433(14) 0.41436(18) 0.0373(7) Uani 1 1 d . . . . .
H24A H 0.7384 0.2083 0.4280 0.045 Uiso 1 1 calc R U . . .
C25A C 0.64616(13) 0.25807(13) 0.38593(17) 0.0314(6) Uani 1 1 d . . . . .
H25A H 0.6691 0.2975 0.3811 0.038 Uiso 1 1 calc R U . . .
C26A C 0.57172(12) 0.25237(12) 0.36523(16) 0.0255(5) Uani 1 1 d . . . . .
C27A C 0.54094(13) 0.19315(12) 0.37219(17) 0.0255(5) Uani 1 1 d . . . . .
C28A C 0.46494(12) 0.18787(11) 0.34831(16) 0.0233(5) Uani 1 1 d . . . . .
O29A O 0.57848(8) 0.39252(8) 0.16101(12) 0.0273(4) Uani 1 1 d . . . . .
O30A O 0.57671(9) 0.38598(8) 0.32917(12) 0.0308(4) Uani 1 1 d . . . . .
C31A C 0.59940(12) 0.40442(11) 0.24930(18) 0.0234(5) Uani 1 1 d . . . . .
C32A C 0.66596(14) 0.44771(13) 0.2659(2) 0.0344(6) Uani 1 1 d . . . . .
F33A F 0.72286(9) 0.41555(9) 0.30653(15) 0.0620(5) Uani 1 1 d . . . . .
F34A F 0.65446(10) 0.49493(9) 0.32609(15) 0.0682(6) Uani 1 1 d . . . . .
F35A F 0.68626(9) 0.47231(8) 0.18178(13) 0.0475(4) Uani 1 1 d . . . . .
O36A O 0.41554(8) 0.39912(8) 0.12635(12) 0.0259(4) Uani 1 1 d . . . . .
O37A O 0.41311(9) 0.38497(8) 0.29307(12) 0.0298(4) Uani 1 1 d . . . . .
C38A C 0.39495(12) 0.40916(11) 0.21129(18) 0.0227(5) Uani 1 1 d . . . . .
C39A C 0.33846(13) 0.46154(12) 0.2161(2) 0.0317(6) Uani 1 1 d . . . . .
F40A F 0.28603(9) 0.44559(9) 0.27268(16) 0.0650(6) Uani 1 1 d . . . . .
F41A F 0.30763(9) 0.47874(8) 0.12806(13) 0.0479(4) Uani 1 1 d . . . . .
F42A F 0.36975(10) 0.51244(8) 0.25779(14) 0.0570(5) Uani 1 1 d . . . . .
Pd1B Pd 0.00528(2) 0.43878(2) 0.32912(2) 0.01877(4) Uani 1 1 d . . . . .
Pd2B Pd 0.00304(2) 0.46983(2) 0.11754(2) 0.02091(5) Uani 1 1 d . . . . .
N1B N -0.05775(10) 0.51302(9) 0.35566(13) 0.0208(4) Uani 1 1 d . . . . .
C2B C -0.12902(12) 0.51927(11) 0.33405(17) 0.0244(5) Uani 1 1 d . . . . .
H2B H -0.1563 0.4846 0.3073 0.029 Uiso 1 1 calc R U . . .
C3B C -0.16452(14) 0.57543(12) 0.34970(19) 0.0316(6) Uani 1 1 d . . . . .
H3B H -0.2154 0.5788 0.3336 0.038 Uiso 1 1 calc R U . . .
C4B C -0.12610(15) 0.62555(12) 0.38822(19) 0.0350(6) Uani 1 1 d . . . . .
H4B H -0.1503 0.6637 0.3994 0.042 Uiso 1 1 calc R U . . .
C5B C -0.05085(15) 0.62090(11) 0.41135(18) 0.0303(6) Uani 1 1 d . . . . .
C6B C -0.00349(17) 0.66920(12) 0.4533(2) 0.0401(7) Uani 1 1 d . . . . .
H6B H -0.0232 0.7090 0.4666 0.048 Uiso 1 1 calc R U . . .
C7B C 0.06828(17) 0.65942(13) 0.4743(2) 0.0405(7) Uani 1 1 d . . . . .
H7B H 0.0975 0.6924 0.5031 0.049 Uiso 1 1 calc R U . . .
C8B C 0.10207(14) 0.60053(12) 0.45447(18) 0.0316(6) Uani 1 1 d . . . . .
C9B C 0.17642(15) 0.58674(14) 0.47350(19) 0.0394(7) Uani 1 1 d . . . . .
H9B H 0.2089 0.6178 0.5014 0.047 Uiso 1 1 calc R U . . .
C10B C 0.20210(14) 0.52882(14) 0.45191(19) 0.0369(7) Uani 1 1 d . . . . .
H10B H 0.2524 0.5204 0.4652 0.044 Uiso 1 1 calc R U . . .
C11B C 0.15605(12) 0.48127(12) 0.41045(17) 0.0290(5) Uani 1 1 d . . . . .
H11B H 0.1754 0.4414 0.3963 0.035 Uiso 1 1 calc R U . . .
C12B C 0.08292(12) 0.49275(11) 0.39046(16) 0.0225(5) Uani 1 1 d . . . . .
C13B C 0.05693(13) 0.55259(11) 0.41314(16) 0.0245(5) Uani 1 1 d . . . . .
C14B C -0.01862(13) 0.56320(11) 0.39338(16) 0.0229(5) Uani 1 1 d . . . . .
N15B N 0.06868(10) 0.54472(9) 0.14367(14) 0.0228(4) Uani 1 1 d . . . . .
C16B C 0.14018(12) 0.54514(12) 0.16665(18) 0.0275(5) Uani 1 1 d . . . . .
H16B H 0.1662 0.5069 0.1668 0.033 Uiso 1 1 calc R U . . .
C17B C 0.17796(14) 0.60053(13) 0.1906(2) 0.0353(6) Uani 1 1 d . . . . .
H17B H 0.2289 0.5997 0.2072 0.042 Uiso 1 1 calc R U . . .
C18B C 0.14099(14) 0.65597(13) 0.1900(2) 0.0356(6) Uani 1 1 d . . . . .
H18B H 0.1663 0.6937 0.2064 0.043 Uiso 1 1 calc R U . . .
C19B C 0.06558(14) 0.65706(12) 0.16513(18) 0.0305(6) Uani 1 1 d . . . . .
C20B C 0.02047(16) 0.71164(12) 0.1599(2) 0.0370(6) Uani 1 1 d . . . . .
H20B H 0.0418 0.7513 0.1746 0.044 Uiso 1 1 calc R U . . .
C21B C -0.05197(16) 0.70782(12) 0.1344(2) 0.0368(6) Uani 1 1 d . . . . .
H21B H -0.0802 0.7450 0.1317 0.044 Uiso 1 1 calc R U . . .
C22B C -0.08753(14) 0.64853(12) 0.11127(18) 0.0293(6) Uani 1 1 d . . . . .
C23B C -0.16204(14) 0.64096(13) 0.08421(19) 0.0348(6) Uani 1 1 d . . . . .
H23B H -0.1933 0.6763 0.0803 0.042 Uiso 1 1 calc R U . . .
C24B C -0.18973(14) 0.58252(14) 0.06340(18) 0.0349(6) Uani 1 1 d . . . . .
H24B H -0.2401 0.5782 0.0438 0.042 Uiso 1 1 calc R U . . .
C25B C -0.14571(12) 0.52859(12) 0.07015(17) 0.0280(5) Uani 1 1 d . . . . .
H25B H -0.1664 0.4886 0.0563 0.034 Uiso 1 1 calc R U . . .
C26B C -0.07228(12) 0.53456(11) 0.09704(16) 0.0229(5) Uani 1 1 d . . . . .
C27B C -0.04434(12) 0.59436(11) 0.11685(16) 0.0235(5) Uani 1 1 d . . . . .
C28B C 0.03143(13) 0.59975(11) 0.14229(16) 0.0238(5) Uani 1 1 d . . . . .
O29B O -0.08358(8) 0.38207(8) 0.26317(12) 0.0273(4) Uani 1 1 d . . . . .
O30B O -0.07278(9) 0.39900(8) 0.09843(13) 0.0315(4) Uani 1 1 d . . . . .
C31B C -0.09903(12) 0.37524(11) 0.17263(19) 0.0254(5) Uani 1 1 d . . . . .
C32B C -0.16339(15) 0.33170(13) 0.1430(2) 0.0394(7) Uani 1 1 d . U . . .
F33B F -0.14831(10) 0.29002(10) 0.0762(2) 0.0964(9) Uani 1 1 d . U . . .
F34B F -0.18761(11) 0.30220(10) 0.22037(18) 0.0795(7) Uani 1 1 d . U . . .
F35B F -0.22012(8) 0.36390(8) 0.10334(14) 0.0560(5) Uani 1 1 d . U . . .
O36B O 0.07817(8) 0.36940(7) 0.30062(12) 0.0253(4) Uani 1 1 d . . . . .
O37B O 0.09039(9) 0.40230(8) 0.14246(12) 0.0300(4) Uani 1 1 d . . . . .
C38B C 0.10460(12) 0.36994(10) 0.21786(17) 0.0212(5) Uani 1 1 d . . . . .
C39B C 0.16406(14) 0.32084(12) 0.2082(2) 0.0332(6) Uani 1 1 d . . . . .
F40B F 0.21827(9) 0.34268(9) 0.15986(14) 0.0586(5) Uani 1 1 d . . . . .
F41B F 0.13804(11) 0.27240(9) 0.1578(2) 0.0936(8) Uani 1 1 d . . . . .
F42B F 0.19385(9) 0.30071(9) 0.29527(14) 0.0615(6) 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
Pd1A C12A 1.964(2) . ?
Pd1A N1A 2.0271(19) . ?
Pd1A O36A 2.0748(16) . ?
Pd1A O29A 2.1727(16) . ?
Pd1A Pd2A 2.8703(9) . ?
Pd2A C26A 1.969(2) . ?
Pd2A N15A 2.021(2) . ?
Pd2A O30A 2.0675(17) . ?
Pd2A O37A 2.1713(17) . ?
N1A C2A 1.339(3) . ?
N1A C14A 1.368(3) . ?
C2A C3A 1.397(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.409(3) . ?
C4A H4A 0.9500 . ?
C5A C14A 1.396(3) . ?
C5A C6A 1.441(3) . ?
C6A C7A 1.350(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.439(3) . ?
C7A H7A 0.9500 . ?
C8A C13A 1.407(3) . ?
C8A C9A 1.411(3) . ?
C9A C10A 1.373(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.409(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.384(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.412(3) . ?
C13A C14A 1.419(3) . ?
N15A C16A 1.334(3) . ?
N15A C28A 1.368(3) . ?
C16A C17A 1.399(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.377(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.402(3) . ?
C18A H18A 0.9500 . ?
C19A C28A 1.401(3) . ?
C19A C20A 1.447(3) . ?
C20A C21A 1.353(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.430(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.406(3) . ?
C22A C27A 1.418(3) . ?
C23A C24A 1.365(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.415(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.397(3) . ?
C27A C28A 1.419(3) . ?
O29A C31A 1.240(3) . ?
O30A C31A 1.249(3) . ?
C31A C32A 1.542(3) . ?
C32A F34A 1.323(3) . ?
C32A F35A 1.329(3) . ?
C32A F33A 1.334(3) . ?
O36A C38A 1.251(3) . ?
O37A C38A 1.233(3) . ?
C38A C39A 1.538(3) . ?
C39A F41A 1.318(3) . ?
C39A F40A 1.328(3) . ?
C39A F42A 1.334(3) . ?
Pd1B C12B 1.967(2) . ?
Pd1B N1B 2.0216(19) . ?
Pd1B O36B 2.0644(16) . ?
Pd1B O29B 2.1694(16) . ?
Pd1B Pd2B 2.9118(9) . ?
Pd2B C26B 1.968(2) . ?
Pd2B N15B 2.024(2) . ?
Pd2B O30B 2.0669(18) . ?
Pd2B O37B 2.1727(16) . ?
N1B C2B 1.332(3) . ?
N1B C14B 1.368(3) . ?
C2B C3B 1.395(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.364(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.403(4) . ?
C4B H4B 0.9500 . ?
C5B C14B 1.402(3) . ?
C5B C6B 1.438(4) . ?
C6B C7B 1.350(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.443(4) . ?
C7B H7B 0.9500 . ?
C8B C13B 1.407(3) . ?
C8B C9B 1.408(4) . ?
C9B C10B 1.368(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.411(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.378(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.411(3) . ?
C13B C14B 1.418(3) . ?
N15B C16B 1.332(3) . ?
N15B C28B 1.365(3) . ?
C16B C17B 1.400(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.370(4) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.406(4) . ?
C18B H18B 0.9500 . ?
C19B C28B 1.402(3) . ?
C19B C20B 1.434(4) . ?
C20B C21B 1.356(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.451(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.404(3) . ?
C22B C27B 1.407(3) . ?
C23B C24B 1.372(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.412(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.381(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.398(3) . ?
C27B C28B 1.418(3) . ?
O29B C31B 1.232(3) . ?
O30B C31B 1.253(3) . ?
C31B C32B 1.537(3) . ?
C32B F33B 1.313(3) . ?
C32B F34B 1.326(4) . ?
C32B F35B 1.328(3) . ?
O36B C38B 1.252(3) . ?
O37B C38B 1.235(3) . ?
C38B C39B 1.535(3) . ?
C39B F41B 1.307(3) . ?
C39B F42B 1.319(3) . ?
C39B F40B 1.326(3) . ?

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
C12A Pd1A N1A 82.62(9) . . ?
C12A Pd1A O36A 92.80(8) . . ?
N1A Pd1A O36A 173.51(7) . . ?
C12A Pd1A O29A 176.85(8) . . ?
N1A Pd1A O29A 94.22(7) . . ?
O36A Pd1A O29A 90.34(7) . . ?
C12A Pd1A Pd2A 101.92(6) . . ?
N1A Pd1A Pd2A 89.07(5) . . ?
O36A Pd1A Pd2A 87.38(4) . . ?
O29A Pd1A Pd2A 77.93(4) . . ?
C26A Pd2A N15A 82.54(9) . . ?
C26A Pd2A O30A 92.02(9) . . ?
N15A Pd2A O30A 174.23(7) . . ?
C26A Pd2A O37A 175.81(8) . . ?
N15A Pd2A O37A 94.56(7) . . ?
O30A Pd2A O37A 90.97(7) . . ?
C26A Pd2A Pd1A 107.07(7) . . ?
N15A Pd2A Pd1A 94.13(5) . . ?
O30A Pd2A Pd1A 85.61(5) . . ?
O37A Pd2A Pd1A 76.09(4) . . ?
C2A N1A C14A 118.62(19) . . ?
C2A N1A Pd1A 128.16(16) . . ?
C14A N1A Pd1A 113.01(14) . . ?
N1A C2A C3A 121.6(2) . . ?
N1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C4A C3A C2A 120.0(2) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.5(2) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C14A C5A C4A 117.4(2) . . ?
C14A C5A C6A 116.9(2) . . ?
C4A C5A C6A 125.7(2) . . ?
C7A C6A C5A 121.1(2) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 122.5(2) . . ?
C6A C7A H7A 118.8 . . ?
C8A C7A H7A 118.8 . . ?
C13A C8A C9A 117.6(2) . . ?
C13A C8A C7A 117.3(2) . . ?
C9A C8A C7A 125.2(2) . . ?
C10A C9A C8A 119.6(2) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 122.2(2) . . ?
C9A C10A H10A 118.9 . . ?
C11A C10A H10A 118.9 . . ?
C12A C11A C10A 120.0(2) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 117.6(2) . . ?
C11A C12A Pd1A 130.28(18) . . ?
C13A C12A Pd1A 112.12(15) . . ?
C8A C13A C12A 123.1(2) . . ?
C8A C13A C14A 119.8(2) . . ?
C12A C13A C14A 117.1(2) . . ?
N1A C14A C5A 122.8(2) . . ?
N1A C14A C13A 114.8(2) . . ?
C5A C14A C13A 122.4(2) . . ?
C16A N15A C28A 119.0(2) . . ?
C16A N15A Pd2A 127.80(17) . . ?
C28A N15A Pd2A 113.11(15) . . ?
N15A C16A C17A 121.2(2) . . ?
N15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C18A C17A C16A 120.4(2) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C19A 119.2(2) . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C28A C19A C18A 117.5(2) . . ?
C28A C19A C20A 116.8(2) . . ?
C18A C19A C20A 125.7(2) . . ?
C21A C20A C19A 121.1(3) . . ?
C21A C20A H20A 119.5 . . ?
C19A C20A H20A 119.5 . . ?
C20A C21A C22A 122.3(2) . . ?
C20A C21A H21A 118.9 . . ?
C22A C21A H21A 118.9 . . ?
C23A C22A C27A 116.4(2) . . ?
C23A C22A C21A 125.6(2) . . ?
C27A C22A C21A 118.0(2) . . ?
C24A C23A C22A 120.4(2) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 122.4(2) . . ?
C23A C24A H24A 118.8 . . ?
C25A C24A H24A 118.8 . . ?
C26A C25A C24A 119.0(3) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C25A C26A C27A 118.1(2) . . ?
C25A C26A Pd2A 129.7(2) . . ?
C27A C26A Pd2A 112.28(16) . . ?
C26A C27A C22A 123.7(2) . . ?
C26A C27A C28A 117.3(2) . . ?
C22A C27A C28A 119.0(2) . . ?
N15A C28A C19A 122.6(2) . . ?
N15A C28A C27A 114.7(2) . . ?
C19A C28A C27A 122.7(2) . . ?
C31A O29A Pd1A 124.96(15) . . ?
C31A O30A Pd2A 120.14(15) . . ?
O29A C31A O30A 130.9(2) . . ?
O29A C31A C32A 116.1(2) . . ?
O30A C31A C32A 113.0(2) . . ?
F34A C32A F35A 106.7(2) . . ?
F34A C32A F33A 108.0(2) . . ?
F35A C32A F33A 106.3(2) . . ?
F34A C32A C31A 112.3(2) . . ?
F35A C32A C31A 113.4(2) . . ?
F33A C32A C31A 109.9(2) . . ?
C38A O36A Pd1A 117.54(15) . . ?
C38A O37A Pd2A 127.34(15) . . ?
O37A C38A O36A 131.1(2) . . ?
O37A C38A C39A 113.7(2) . . ?
O36A C38A C39A 115.2(2) . . ?
F41A C39A F40A 107.7(2) . . ?
F41A C39A F42A 106.6(2) . . ?
F40A C39A F42A 106.4(2) . . ?
F41A C39A C38A 114.1(2) . . ?
F40A C39A C38A 111.7(2) . . ?
F42A C39A C38A 110.0(2) . . ?
C12B Pd1B N1B 82.86(9) . . ?
C12B Pd1B O36B 92.02(9) . . ?
N1B Pd1B O36B 174.14(7) . . ?
C12B Pd1B O29B 177.64(8) . . ?
N1B Pd1B O29B 94.80(7) . . ?
O36B Pd1B O29B 90.32(7) . . ?
C12B Pd1B Pd2B 102.79(6) . . ?
N1B Pd1B Pd2B 91.88(5) . . ?
O36B Pd1B Pd2B 86.44(5) . . ?
O29B Pd1B Pd2B 77.56(5) . . ?
C26B Pd2B N15B 82.70(9) . . ?
C26B Pd2B O30B 92.00(9) . . ?
N15B Pd2B O30B 173.54(7) . . ?
C26B Pd2B O37B 176.92(8) . . ?
N15B Pd2B O37B 94.23(7) . . ?
O30B Pd2B O37B 91.05(7) . . ?
C26B Pd2B Pd1B 104.29(6) . . ?
N15B Pd2B Pd1B 93.14(5) . . ?
O30B Pd2B Pd1B 84.55(5) . . ?
O37B Pd2B Pd1B 75.57(4) . . ?
C2B N1B C14B 118.9(2) . . ?
C2B N1B Pd1B 128.03(16) . . ?
C14B N1B Pd1B 112.83(15) . . ?
N1B C2B C3B 121.6(2) . . ?
N1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
C4B C3B C2B 119.9(2) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.1(2) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C14B C5B C4B 117.0(2) . . ?
C14B C5B C6B 116.6(2) . . ?
C4B C5B C6B 126.5(2) . . ?
C7B C6B C5B 121.7(3) . . ?
C7B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
C6B C7B C8B 122.1(2) . . ?
C6B C7B H7B 118.9 . . ?
C8B C7B H7B 118.9 . . ?
C13B C8B C9B 117.1(3) . . ?
C13B C8B C7B 117.3(2) . . ?
C9B C8B C7B 125.6(2) . . ?
C10B C9B C8B 120.2(2) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C9B C10B C11B 121.9(2) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C12B C11B C10B 119.8(2) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C11B C12B C13B 117.9(2) . . ?
C11B C12B Pd1B 130.18(19) . . ?
C13B C12B Pd1B 111.93(16) . . ?
C8B C13B C12B 123.1(2) . . ?
C8B C13B C14B 119.9(2) . . ?
C12B C13B C14B 117.0(2) . . ?
N1B C14B C5B 122.5(2) . . ?
N1B C14B C13B 115.1(2) . . ?
C5B C14B C13B 122.4(2) . . ?
C16B N15B C28B 119.2(2) . . ?
C16B N15B Pd2B 127.91(17) . . ?
C28B N15B Pd2B 112.79(15) . . ?
N15B C16B C17B 121.7(2) . . ?
N15B C16B H16B 119.2 . . ?
C17B C16B H16B 119.2 . . ?
C18B C17B C16B 119.6(2) . . ?
C18B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
C17B C18B C19B 120.0(2) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C28B C19B C18B 117.1(2) . . ?
C28B C19B C20B 117.0(2) . . ?
C18B C19B C20B 125.9(2) . . ?
C21B C20B C19B 121.4(3) . . ?
C21B C20B H20B 119.3 . . ?
C19B C20B H20B 119.3 . . ?
C20B C21B C22B 121.7(2) . . ?
C20B C21B H21B 119.1 . . ?
C22B C21B H21B 119.1 . . ?
C23B C22B C27B 117.3(2) . . ?
C23B C22B C21B 125.0(2) . . ?
C27B C22B C21B 117.7(2) . . ?
C24B C23B C22B 119.9(2) . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 122.0(2) . . ?
C23B C24B H24B 119.0 . . ?
C25B C24B H24B 119.0 . . ?
C26B C25B C24B 119.3(2) . . ?
C26B C25B H25B 120.3 . . ?
C24B C25B H25B 120.3 . . ?
C25B C26B C27B 118.3(2) . . ?
C25B C26B Pd2B 129.78(19) . . ?
C27B C26B Pd2B 111.91(16) . . ?
C26B C27B C22B 123.1(2) . . ?
C26B C27B C28B 117.5(2) . . ?
C22B C27B C28B 119.4(2) . . ?
N15B C28B C19B 122.4(2) . . ?
N15B C28B C27B 114.9(2) . . ?
C19B C28B C27B 122.8(2) . . ?
C31B O29B Pd1B 124.82(16) . . ?
C31B O30B Pd2B 120.36(15) . . ?
O29B C31B O30B 131.5(2) . . ?
O29B C31B C32B 115.8(2) . . ?
O30B C31B C32B 112.7(2) . . ?
F33B C32B F34B 108.5(3) . . ?
F33B C32B F35B 106.7(2) . . ?
F34B C32B F35B 104.6(2) . . ?
F33B C32B C31B 112.5(2) . . ?
F34B C32B C31B 113.2(2) . . ?
F35B C32B C31B 110.9(2) . . ?
C38B O36B Pd1B 118.02(14) . . ?
C38B O37B Pd2B 126.99(15) . . ?
O37B C38B O36B 131.3(2) . . ?
O37B C38B C39B 114.7(2) . . ?
O36B C38B C39B 114.0(2) . . ?
F41B C39B F42B 107.8(2) . . ?
F41B C39B F40B 106.7(2) . . ?
F42B C39B F40B 105.8(2) . . ?
F41B C39B C38B 110.7(2) . . ?
F42B C39B C38B 113.3(2) . . ?
F40B C39B C38B 112.2(2) . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.116

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_Bud192_a
_database_code_depnum_ccdc_archive 'CCDC 1488861'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H14 F6 N4 O4 Pd2'
_chemical_formula_sum            'C22 H14 F6 N4 O4 Pd2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         725.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.848(1)
_cell_length_b                   12.1003(7)
_cell_length_c                   22.879(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.201(1)
_cell_angle_gamma                90
_cell_volume                     7421.1(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7336
_exptl_absorpt_correction_T_max  0.8359
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132517
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15176
_reflns_number_gt                12479
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.1 (Macrae, 2006)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+10.0936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15176
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.08177(2) 0.18056(2) 0.08653(2) 0.02558(6) Uani 1 1 d . U . . .
Pd2 Pd 0.05601(2) 0.32283(2) 0.18110(2) 0.02340(6) Uani 1 1 d . U . . .
Pd3 Pd 0.42890(2) 0.15272(2) 0.11131(2) 0.02219(6) Uani 1 1 d . U . . .
Pd4 Pd 0.45931(2) 0.33105(2) 0.19002(2) 0.02472(6) Uani 1 1 d . U . . .
Pd5 Pd 0.29976(2) 0.64954(2) 0.39949(2) 0.02355(6) Uani 1 1 d . U . . .
Pd6 Pd 0.19266(2) 0.65613(2) 0.40627(2) 0.02786(6) Uani 1 1 d . U . . .
C20A C 0.20543(17) 0.1766(5) 0.2157(2) 0.0603(14) Uani 0.834(5) 1 d D U P A 1
F1A F 0.21456(13) 0.2234(4) 0.26576(16) 0.0818(15) Uani 0.834(5) 1 d D U P A 1
F2A F 0.24113(12) 0.2004(7) 0.18103(17) 0.127(2) Uani 0.834(5) 1 d D U P A 1
F3A F 0.2097(2) 0.0691(4) 0.2257(3) 0.135(2) Uani 0.834(5) 1 d D U P A 1
C20B C 0.2078(2) 0.1962(13) 0.2119(4) 0.0603(14) Uani 0.166(5) 1 d D U P A 2
F1B F 0.2275(9) 0.2908(12) 0.2248(15) 0.135(2) Uani 0.166(5) 1 d D U P A 2
F2B F 0.2291(8) 0.1027(13) 0.1991(11) 0.0818(15) Uani 0.166(5) 1 d D U P A 2
F3B F 0.2010(8) 0.152(3) 0.2639(8) 0.127(2) Uani 0.166(5) 1 d D U P A 2
F4A F 0.13643(16) 0.5281(3) 0.00984(12) 0.0733(13) Uani 0.883(4) 1 d D U P B 1
F5A F 0.19067(10) 0.5070(3) 0.07968(16) 0.0752(11) Uani 0.883(4) 1 d D U P B 1
F6A F 0.12993(14) 0.6139(2) 0.08970(17) 0.0671(10) Uani 0.883(4) 1 d D U P B 1
F4B F 0.1550(13) 0.5976(16) 0.0993(9) 0.0733(13) Uani 0.117(4) 1 d D U P B 2
F5B F 0.1061(6) 0.569(2) 0.0330(12) 0.0752(11) Uani 0.117(4) 1 d D U P B 2
F6B F 0.1703(9) 0.4750(16) 0.0246(9) 0.0671(10) Uani 0.117(4) 1 d D U P B 2
F7 F 0.25773(11) 0.6679(3) 0.19342(12) 0.0887(11) Uani 1 1 d . U . . .
F8 F 0.18241(12) 0.6956(4) 0.20396(13) 0.1169(15) Uani 1 1 d . U . . .
F9 F 0.2116(2) 0.5329(4) 0.20889(16) 0.163(2) Uani 1 1 d . U . . .
F10 F 0.23523(14) 1.0338(2) 0.35486(15) 0.0976(12) Uani 1 1 d . U . . .
F11 F 0.30382(9) 1.02935(18) 0.40412(14) 0.0680(8) Uani 1 1 d . U . . .
F12 F 0.23544(10) 1.0363(2) 0.44636(14) 0.0722(9) Uani 1 1 d . U . . .
C42A C 0.32309(16) 0.4206(3) 0.0823(2) 0.0434(12) Uani 0.828(5) 1 d D U P C 1
F13A F 0.33607(15) 0.4670(4) 0.0330(2) 0.0938(14) Uani 0.828(5) 1 d D U P C 1
F14A F 0.28322(16) 0.3570(4) 0.0707(2) 0.0666(13) Uani 0.828(5) 1 d D U P C 1
F15A F 0.30889(13) 0.5008(3) 0.1159(2) 0.0765(16) Uani 0.828(5) 1 d D U P C 1
C42B C 0.3155(2) 0.4078(5) 0.0994(6) 0.0434(12) Uani 0.172(5) 1 d D U P C 2
F13B F 0.3224(6) 0.5034(11) 0.0728(10) 0.0666(13) Uani 0.172(5) 1 d D U P C 2
F14B F 0.2887(9) 0.370(2) 0.0529(9) 0.0765(16) Uani 0.172(5) 1 d D U P C 2
F15B F 0.2925(7) 0.4276(19) 0.1473(6) 0.0938(14) Uani 0.172(5) 1 d D U P C 2
F16 F 0.34506(13) 0.0206(2) 0.27445(13) 0.0894(11) Uani 1 1 d . U . . .
F17 F 0.32169(10) 0.1830(2) 0.29014(13) 0.0711(8) Uani 1 1 d . U . . .
F18 F 0.38665(10) 0.1212(3) 0.33443(11) 0.0835(10) Uani 1 1 d . U . . .
N1 N 0.01474(10) 0.1820(2) 0.04471(12) 0.0307(6) Uani 1 1 d . U . . .
N2 N -0.01403(11) 0.0929(3) 0.05534(13) 0.0340(7) Uani 1 1 d . U . . .
N3 N 0.00641(10) 0.2203(2) 0.21328(12) 0.0262(6) Uani 1 1 d . U . . .
N4 N -0.04190(10) 0.2451(2) 0.19729(12) 0.0278(6) Uani 1 1 d . U . . .
N5 N 0.48889(10) 0.0575(2) 0.12461(11) 0.0239(6) Uani 1 1 d . U . . .
N6 N 0.52288(9) 0.0664(2) 0.08289(11) 0.0231(5) Uani 1 1 d . U . . .
N7 N 0.51022(10) 0.3906(2) 0.13812(12) 0.0281(6) Uani 1 1 d . U . . .
N8 N 0.55665(10) 0.3474(2) 0.14883(13) 0.0288(6) Uani 1 1 d . U . . .
N9 N 0.30510(10) 0.4880(2) 0.41155(12) 0.0269(6) Uani 1 1 d . U . . .
N10 N 0.31393(10) 0.4572(2) 0.46869(12) 0.0272(6) Uani 1 1 d . U . . .
N11 N 0.19490(10) 0.6381(2) 0.49242(13) 0.0295(6) Uani 1 1 d . U . . .
N12 N 0.19116(10) 0.5311(2) 0.51058(12) 0.0288(6) Uani 1 1 d . U . . .
O1 O 0.14894(9) 0.1703(2) 0.13419(11) 0.0364(6) Uani 1 1 d . U . . .
O2 O 0.12277(9) 0.2432(2) 0.21818(10) 0.0349(6) Uani 1 1 d D U . . .
O3 O 0.10553(9) 0.34117(19) 0.05677(10) 0.0339(5) Uani 1 1 d . U . . .
O4 O 0.10105(8) 0.43484(19) 0.14204(10) 0.0301(5) Uani 1 1 d . U . . .
O5 O 0.36893(8) 0.25625(18) 0.09139(10) 0.0294(5) Uani 1 1 d D U . . .
O6 O 0.39621(9) 0.40594(19) 0.14296(11) 0.0343(6) Uani 1 1 d . U . . .
O7 O 0.39513(9) 0.10611(19) 0.19102(10) 0.0312(5) Uani 1 1 d . U . . .
O8 O 0.41164(9) 0.2585(2) 0.24587(10) 0.0325(5) Uani 1 1 d . U . . .
O9 O 0.27459(9) 0.6389(2) 0.30808(10) 0.0336(5) Uani 1 1 d . U . . .
O10 O 0.19164(9) 0.6592(2) 0.31668(11) 0.0385(6) Uani 1 1 d . U . . .
O11 O 0.29465(8) 0.81806(17) 0.39551(11) 0.0300(5) Uani 1 1 d . U . . .
O12 O 0.21198(9) 0.82912(18) 0.40868(13) 0.0391(6) Uani 1 1 d . U . . .
C1 C 0.05820(13) 0.0341(3) 0.11017(15) 0.0313(7) Uani 1 1 d . U . . .
C2 C 0.08323(17) -0.0443(3) 0.14449(17) 0.0465(10) Uani 1 1 d . U . . .
H2 H 0.1168 -0.0312 0.1582 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0602(2) -0.1408(4) 0.1590(2) 0.0640(13) Uani 1 1 d . U . . .
H3 H 0.0780 -0.1946 0.1820 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0120(2) -0.1602(4) 0.1406(2) 0.0658(14) Uani 1 1 d . U . . .
H4 H -0.0037 -0.2266 0.1520 0.079 Uiso 1 1 calc R U . . .
C5 C -0.01435(18) -0.0864(3) 0.10609(19) 0.0515(11) Uani 1 1 d . U . . .
H5 H -0.0479 -0.1009 0.0929 0.062 Uiso 1 1 calc R U . . .
C6 C 0.00908(14) 0.0099(3) 0.09092(15) 0.0339(8) Uani 1 1 d . U . . .
C7 C -0.06068(14) 0.1060(4) 0.03086(19) 0.0493(10) Uani 1 1 d . U . . .
H7 H -0.0873 0.0545 0.0321 0.059 Uiso 1 1 calc R U . . .
C8 C -0.06238(16) 0.2074(4) 0.0039(2) 0.0567(12) Uani 1 1 d . U . . .
H8 H -0.0902 0.2402 -0.0169 0.068 Uiso 1 1 calc R U . . .
C9 C -0.01414(15) 0.2529(4) 0.01363(17) 0.0445(9) Uani 1 1 d . U . . .
H9 H -0.0039 0.3231 0.0001 0.053 Uiso 1 1 calc R U . . .
C10 C -0.00524(12) 0.3992(3) 0.15257(14) 0.0241(6) Uani 1 1 d . U . . .
C11 C -0.00988(13) 0.4977(3) 0.12202(15) 0.0309(7) Uani 1 1 d . U . . .
H11 H 0.0191 0.5368 0.1120 0.037 Uiso 1 1 calc R U . . .
C12 C -0.05691(14) 0.5398(3) 0.10588(17) 0.0390(9) Uani 1 1 d . U . . .
H12 H -0.0597 0.6071 0.0846 0.047 Uiso 1 1 calc R U . . .
C13 C -0.09945(14) 0.4845(3) 0.12047(18) 0.0423(9) Uani 1 1 d . U . . .
H13 H -0.1313 0.5146 0.1095 0.051 Uiso 1 1 calc R U . . .
C14 C -0.09623(13) 0.3864(3) 0.15082(16) 0.0364(8) Uani 1 1 d . U . . .
H14 H -0.1254 0.3480 0.1609 0.044 Uiso 1 1 calc R U . . .
C15 C -0.04936(13) 0.3453(3) 0.16619(15) 0.0281(7) Uani 1 1 d . U . . .
C16 C -0.07255(14) 0.1638(3) 0.21395(16) 0.0364(8) Uani 1 1 d . U . . .
H16 H -0.1078 0.1617 0.2077 0.044 Uiso 1 1 calc R U . . .
C17 C -0.04312(14) 0.0848(3) 0.24150(18) 0.0421(9) Uani 1 1 d . U . . .
H17 H -0.0539 0.0177 0.2583 0.051 Uiso 1 1 calc R U . . .
C18 C 0.00573(13) 0.1226(3) 0.23988(15) 0.0334(8) Uani 1 1 d . U . . .
H18 H 0.0344 0.0844 0.2555 0.040 Uiso 1 1 calc R U . . .
C19 C 0.15333(14) 0.2002(3) 0.18676(16) 0.0367(8) Uani 1 1 d D U . . .
C21 C 0.11296(12) 0.4203(3) 0.09063(15) 0.0284(7) Uani 1 1 d . U . . .
C22 C 0.14204(14) 0.5177(3) 0.06534(17) 0.0413(9) Uani 1 1 d D U . . .
C23 C 0.46170(12) 0.1843(2) 0.03841(14) 0.0232(6) Uani 1 1 d . U . . .
C24 C 0.44429(13) 0.2489(3) -0.00854(14) 0.0296(7) Uani 1 1 d . U . . .
H24 H 0.4126 0.2834 -0.0078 0.036 Uiso 1 1 calc R U . . .
C25 C 0.47310(14) 0.2632(3) -0.05660(15) 0.0331(8) Uani 1 1 d . U . . .
H25 H 0.4610 0.3083 -0.0883 0.040 Uiso 1 1 calc R U . . .
C26 C 0.51900(13) 0.2127(3) -0.05890(15) 0.0324(8) Uani 1 1 d . U . . .
H26 H 0.5383 0.2235 -0.0920 0.039 Uiso 1 1 calc R U . . .
C27 C 0.53694(12) 0.1467(3) -0.01350(14) 0.0276(7) Uani 1 1 d . U . . .
H27 H 0.5684 0.1112 -0.0149 0.033 Uiso 1 1 calc R U . . .
C28 C 0.50803(11) 0.1333(2) 0.03450(13) 0.0224(6) Uani 1 1 d . U . . .
C29 C 0.56423(12) 0.0082(3) 0.09894(15) 0.0307(7) Uani 1 1 d . U . . .
H29 H 0.5933 0.0012 0.0773 0.037 Uiso 1 1 calc R U . . .
C30 C 0.55659(13) -0.0394(3) 0.15255(16) 0.0351(8) Uani 1 1 d . U . . .
H30 H 0.5790 -0.0855 0.1750 0.042 Uiso 1 1 calc R U . . .
C31 C 0.50928(13) -0.0059(3) 0.16690(15) 0.0301(7) Uani 1 1 d . U . . .
H31 H 0.4938 -0.0254 0.2018 0.036 Uiso 1 1 calc R U . . .
C32 C 0.51901(12) 0.2635(3) 0.22866(14) 0.0260(7) Uani 1 1 d . U . . .
C33 C 0.52239(14) 0.1985(3) 0.27833(15) 0.0330(8) Uani 1 1 d . U . . .
H33 H 0.4938 0.1870 0.3002 0.040 Uiso 1 1 calc R U . . .
C34 C 0.56726(15) 0.1503(3) 0.29635(17) 0.0395(9) Uani 1 1 d . U . . .
H34 H 0.5689 0.1043 0.3300 0.047 Uiso 1 1 calc R U . . .
C35 C 0.60966(15) 0.1679(3) 0.26637(17) 0.0427(9) Uani 1 1 d . U . . .
H35 H 0.6402 0.1342 0.2796 0.051 Uiso 1 1 calc R U . . .
C36 C 0.60804(13) 0.2336(3) 0.21765(17) 0.0374(8) Uani 1 1 d . U . . .
H36 H 0.6372 0.2471 0.1970 0.045 Uiso 1 1 calc R U . . .
C37 C 0.56259(12) 0.2798(3) 0.19931(15) 0.0284(7) Uani 1 1 d . U . . .
C38 C 0.58662(14) 0.3778(3) 0.10551(17) 0.0379(8) Uani 1 1 d . U . . .
H38 H 0.6207 0.3583 0.1026 0.045 Uiso 1 1 calc R U . . .
C39 C 0.55828(15) 0.4420(3) 0.06681(17) 0.0397(9) Uani 1 1 d . U . . .
H39 H 0.5688 0.4757 0.0321 0.048 Uiso 1 1 calc R U . . .
C40 C 0.51137(13) 0.4474(3) 0.08869(16) 0.0345(8) Uani 1 1 d . U . . .
H40 H 0.4838 0.4864 0.0708 0.041 Uiso 1 1 calc R U . . .
C41 C 0.36700(12) 0.3536(3) 0.10980(15) 0.0288(7) Uani 1 1 d D U . . .
C43 C 0.39272(12) 0.1658(3) 0.23464(15) 0.0278(7) Uani 1 1 d . U . . .
C44 C 0.36156(13) 0.1215(3) 0.28382(16) 0.0365(8) Uani 1 1 d . U . . .
C45 C 0.32224(12) 0.6502(3) 0.48274(15) 0.0265(7) Uani 1 1 d . U . . .
C46 C 0.33361(12) 0.7396(3) 0.51867(16) 0.0327(8) Uani 1 1 d . U . . .
H46 H 0.3328 0.8122 0.5028 0.039 Uiso 1 1 calc R U . . .
C47 C 0.34624(13) 0.7240(3) 0.57780(17) 0.0407(9) Uani 1 1 d . U . . .
H47 H 0.3542 0.7863 0.6018 0.049 Uiso 1 1 calc R U . . .
C48 C 0.34748(14) 0.6196(3) 0.60242(17) 0.0419(9) Uani 1 1 d . U . . .
H48 H 0.3558 0.6104 0.6430 0.050 Uiso 1 1 calc R U . . .
C49 C 0.33653(13) 0.5285(3) 0.56732(16) 0.0350(8) Uani 1 1 d . U . . .
H49 H 0.3372 0.4561 0.5834 0.042 Uiso 1 1 calc R U . . .
C50 C 0.32456(11) 0.5451(3) 0.50823(15) 0.0264(7) Uani 1 1 d . U . . .
C51 C 0.31077(15) 0.3466(3) 0.47341(19) 0.0417(9) Uani 1 1 d . U . . .
H51 H 0.3153 0.3049 0.5085 0.050 Uiso 1 1 calc R U . . .
C52 C 0.29991(16) 0.3050(3) 0.4186(2) 0.0466(10) Uani 1 1 d . U . . .
H52 H 0.2955 0.2294 0.4082 0.056 Uiso 1 1 calc R U . . .
C53 C 0.29657(13) 0.3955(3) 0.38101(17) 0.0356(8) Uani 1 1 d . U . . .
H53 H 0.2893 0.3920 0.3399 0.043 Uiso 1 1 calc R U . . .
C54 C 0.17440(11) 0.4989(3) 0.40951(15) 0.0270(7) Uani 1 1 d . U . . .
C55 C 0.15997(13) 0.4286(3) 0.36360(17) 0.0357(8) Uani 1 1 d . U . . .
H55 H 0.1571 0.4560 0.3246 0.043 Uiso 1 1 calc R U . . .
C56 C 0.14963(14) 0.3175(3) 0.37474(19) 0.0408(9) Uani 1 1 d . U . . .
H56 H 0.1393 0.2699 0.3433 0.049 Uiso 1 1 calc R U . . .
C57 C 0.15437(14) 0.2765(3) 0.43098(18) 0.0386(9) Uani 1 1 d . U . . .
H57 H 0.1478 0.2006 0.4378 0.046 Uiso 1 1 calc R U . . .
C58 C 0.16853(13) 0.3445(3) 0.47763(17) 0.0335(8) Uani 1 1 d . U . . .
H58 H 0.1716 0.3166 0.5165 0.040 Uiso 1 1 calc R U . . .
C59 C 0.17798(11) 0.4539(3) 0.46582(15) 0.0261(7) Uani 1 1 d . U . . .
C60 C 0.20097(14) 0.5239(3) 0.56879(16) 0.0407(9) Uani 1 1 d . U . . .
H60 H 0.2006 0.4585 0.5918 0.049 Uiso 1 1 calc R U . . .
C61 C 0.21166(15) 0.6293(4) 0.58884(18) 0.0467(10) Uani 1 1 d . U . . .
H61 H 0.2201 0.6509 0.6281 0.056 Uiso 1 1 calc R U . . .
C62 C 0.20757(14) 0.6970(3) 0.54014(17) 0.0392(9) Uani 1 1 d . U . . .
H62 H 0.2130 0.7746 0.5406 0.047 Uiso 1 1 calc R U . . .
C63 C 0.23063(13) 0.6478(3) 0.28966(16) 0.0348(8) Uani 1 1 d . U . . .
C64 C 0.22096(19) 0.6387(5) 0.2230(2) 0.0653(13) Uani 1 1 d . U . . .
C65 C 0.25418(12) 0.8665(3) 0.40227(15) 0.0270(7) Uani 1 1 d . U . . .
C66 C 0.25767(14) 0.9932(3) 0.40212(19) 0.0396(9) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.968(4) . ?
Pd1 N1 1.990(3) . ?
Pd1 O1 2.059(2) . ?
Pd1 O3 2.167(2) . ?
Pd1 Pd2 2.8793(4) . ?
Pd2 C10 1.966(3) . ?
Pd2 N3 1.991(3) . ?
Pd2 O4 2.054(2) . ?
Pd2 O2 2.166(2) . ?
Pd3 C23 1.967(3) . ?
Pd3 N5 1.990(3) . ?
Pd3 O5 2.071(2) . ?
Pd3 O7 2.156(2) . ?
Pd3 Pd4 2.8986(4) . ?
Pd4 C32 1.965(3) . ?
Pd4 N7 1.995(3) . ?
Pd4 O8 2.055(2) . ?
Pd4 O6 2.156(2) . ?
Pd5 C45 1.965(3) . ?
Pd5 N9 1.979(3) . ?
Pd5 O11 2.045(2) . ?
Pd5 O9 2.165(2) . ?
Pd5 Pd6 2.8895(4) . ?
Pd6 C54 1.967(3) . ?
Pd6 N11 1.981(3) . ?
Pd6 O10 2.049(3) . ?
Pd6 O12 2.157(2) . ?
C20A F1A 1.288(5) . ?
C20A F2A 1.310(6) . ?
C20A F3A 1.325(7) . ?
C20A C19 1.541(5) . ?
C20B F1B 1.288(6) . ?
C20B F2B 1.310(6) . ?
C20B F3B 1.325(7) . ?
C20B C19 1.541(5) . ?
F4A C22 1.277(5) . ?
F5A C22 1.335(5) . ?
F6A C22 1.338(5) . ?
F4B C22 1.276(5) . ?
F5B C22 1.335(5) . ?
F6B C22 1.338(5) . ?
F7 C64 1.277(5) . ?
F8 C64 1.297(6) . ?
F9 C64 1.340(7) . ?
F10 C66 1.304(5) . ?
F11 C66 1.312(4) . ?
F12 C66 1.312(5) . ?
C42A F15A 1.309(5) . ?
C42A F14A 1.333(5) . ?
C42A F13A 1.325(6) . ?
C42A C41 1.536(5) . ?
C42B F15B 1.309(5) . ?
C42B F14B 1.333(5) . ?
C42B F13B 1.325(6) . ?
C42B C41 1.536(5) . ?
F16 C44 1.312(5) . ?
F17 C44 1.318(4) . ?
F18 C44 1.307(4) . ?
N1 C9 1.334(5) . ?
N1 N2 1.356(4) . ?
N2 C7 1.353(5) . ?
N2 C6 1.414(5) . ?
N3 C18 1.330(4) . ?
N3 N4 1.361(4) . ?
N4 C16 1.351(4) . ?
N4 C15 1.414(4) . ?
N5 C31 1.328(4) . ?
N5 N6 1.361(4) . ?
N6 C29 1.348(4) . ?
N6 C28 1.411(4) . ?
N7 C40 1.325(4) . ?
N7 N8 1.361(4) . ?
N8 C38 1.362(5) . ?
N8 C37 1.417(4) . ?
N9 C53 1.332(4) . ?
N9 N10 1.367(4) . ?
N10 C51 1.346(4) . ?
N10 C50 1.415(4) . ?
N11 C62 1.332(5) . ?
N11 N12 1.365(4) . ?
N12 C60 1.346(5) . ?
N12 C59 1.416(4) . ?
O1 C19 1.255(4) . ?
O2 C19 1.235(4) . ?
O3 C21 1.241(4) . ?
O4 C21 1.248(4) . ?
O5 C41 1.253(4) . ?
O6 C41 1.235(4) . ?
O7 C43 1.237(4) . ?
O8 C43 1.252(4) . ?
O9 C63 1.236(4) . ?
O10 C63 1.253(4) . ?
O11 C65 1.252(4) . ?
O12 C65 1.236(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.373(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C15 1.403(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.544(5) . ?
C23 C24 1.388(4) . ?
C23 C28 1.396(4) . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.380(5) . ?
C32 C37 1.395(5) . ?
C33 C34 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C43 C44 1.536(5) . ?
C45 C46 1.383(5) . ?
C45 C50 1.399(4) . ?
C46 C47 1.389(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(5) . ?
C49 H49 0.9500 . ?
C51 C52 1.368(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(5) . ?
C54 C59 1.397(5) . ?
C55 C56 1.400(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(4) . ?
C58 H58 0.9500 . ?
C60 C61 1.380(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.538(6) . ?
C65 C66 1.536(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N1 81.04(13) . . ?
C1 Pd1 O1 94.93(13) . . ?
N1 Pd1 O1 175.58(11) . . ?
C1 Pd1 O3 177.33(12) . . ?
N1 Pd1 O3 96.61(11) . . ?
O1 Pd1 O3 87.46(10) . . ?
C1 Pd1 Pd2 103.74(10) . . ?
N1 Pd1 Pd2 96.16(8) . . ?
O1 Pd1 Pd2 82.99(7) . . ?
O3 Pd1 Pd2 77.72(6) . . ?
C10 Pd2 N3 81.45(12) . . ?
C10 Pd2 O4 92.70(11) . . ?
N3 Pd2 O4 173.86(10) . . ?
C10 Pd2 O2 176.23(11) . . ?
N3 Pd2 O2 97.70(10) . . ?
O4 Pd2 O2 88.25(9) . . ?
C10 Pd2 Pd1 105.26(9) . . ?
N3 Pd2 Pd1 95.69(8) . . ?
O4 Pd2 Pd1 84.01(6) . . ?
O2 Pd2 Pd1 78.47(6) . . ?
C23 Pd3 N5 81.10(12) . . ?
C23 Pd3 O5 94.33(11) . . ?
N5 Pd3 O5 175.41(10) . . ?
C23 Pd3 O7 175.83(11) . . ?
N5 Pd3 O7 95.40(10) . . ?
O5 Pd3 O7 89.19(9) . . ?
C23 Pd3 Pd4 104.97(9) . . ?
N5 Pd3 Pd4 97.98(7) . . ?
O5 Pd3 Pd4 82.81(6) . . ?
O7 Pd3 Pd4 77.67(6) . . ?
C32 Pd4 N7 81.34(12) . . ?
C32 Pd4 O8 93.62(12) . . ?
N7 Pd4 O8 174.63(11) . . ?
C32 Pd4 O6 176.60(12) . . ?
N7 Pd4 O6 95.54(10) . . ?
O8 Pd4 O6 89.47(10) . . ?
C32 Pd4 Pd3 99.44(9) . . ?
N7 Pd4 Pd3 94.45(8) . . ?
O8 Pd4 Pd3 84.53(6) . . ?
O6 Pd4 Pd3 79.42(6) . . ?
C45 Pd5 N9 81.53(12) . . ?
C45 Pd5 O11 93.19(12) . . ?
N9 Pd5 O11 174.55(11) . . ?
C45 Pd5 O9 176.80(12) . . ?
N9 Pd5 O9 95.30(10) . . ?
O11 Pd5 O9 89.97(10) . . ?
C45 Pd5 Pd6 101.57(9) . . ?
N9 Pd5 Pd6 94.83(8) . . ?
O11 Pd5 Pd6 84.86(6) . . ?
O9 Pd5 Pd6 78.21(6) . . ?
C54 Pd6 N11 81.35(13) . . ?
C54 Pd6 O10 93.77(12) . . ?
N11 Pd6 O10 174.61(11) . . ?
C54 Pd6 O12 176.31(13) . . ?
N11 Pd6 O12 95.03(11) . . ?
O10 Pd6 O12 89.87(11) . . ?
C54 Pd6 Pd5 103.07(9) . . ?
N11 Pd6 Pd5 94.32(8) . . ?
O10 Pd6 Pd5 84.52(7) . . ?
O12 Pd6 Pd5 77.84(6) . . ?
F1A C20A F2A 109.4(5) . . ?
F1A C20A F3A 105.5(5) . . ?
F2A C20A F3A 105.1(6) . . ?
F1A C20A C19 115.1(4) . . ?
F2A C20A C19 112.1(4) . . ?
F3A C20A C19 108.9(5) . . ?
F1B C20B F2B 129.8(15) . . ?
F1B C20B F3B 103(2) . . ?
F2B C20B F3B 86.5(19) . . ?
F1B C20B C19 115.2(13) . . ?
F2B C20B C19 111.2(11) . . ?
F3B C20B C19 99.9(11) . . ?
F15A C42A F14A 106.7(5) . . ?
F15A C42A F13A 106.6(4) . . ?
F14A C42A F13A 108.8(5) . . ?
F15A C42A C41 113.1(4) . . ?
F14A C42A C41 111.5(4) . . ?
F13A C42A C41 109.9(4) . . ?
F15B C42B F14B 118.1(17) . . ?
F15B C42B F13B 108.1(14) . . ?
F14B C42B F13B 90.7(18) . . ?
F15B C42B C41 114.3(11) . . ?
F14B C42B C41 114.8(13) . . ?
F13B C42B C41 107.3(9) . . ?
C9 N1 N2 106.7(3) . . ?
C9 N1 Pd1 138.1(3) . . ?
N2 N1 Pd1 114.5(2) . . ?
C7 N2 N1 110.9(3) . . ?
C7 N2 C6 133.4(3) . . ?
N1 N2 C6 115.6(3) . . ?
C18 N3 N4 106.3(3) . . ?
C18 N3 Pd2 138.5(2) . . ?
N4 N3 Pd2 114.2(2) . . ?
C16 N4 N3 110.5(3) . . ?
C16 N4 C15 134.0(3) . . ?
N3 N4 C15 115.5(3) . . ?
C31 N5 N6 106.9(3) . . ?
C31 N5 Pd3 138.0(2) . . ?
N6 N5 Pd3 114.53(19) . . ?
C29 N6 N5 110.0(3) . . ?
C29 N6 C28 134.9(3) . . ?
N5 N6 C28 115.1(2) . . ?
C40 N7 N8 106.7(3) . . ?
C40 N7 Pd4 138.1(2) . . ?
N8 N7 Pd4 113.9(2) . . ?
N7 N8 C38 109.7(3) . . ?
N7 N8 C37 115.4(3) . . ?
C38 N8 C37 134.8(3) . . ?
C53 N9 N10 106.8(3) . . ?
C53 N9 Pd5 138.4(3) . . ?
N10 N9 Pd5 114.2(2) . . ?
C51 N10 N9 109.8(3) . . ?
C51 N10 C50 135.0(3) . . ?
N9 N10 C50 115.1(3) . . ?
C62 N11 N12 106.1(3) . . ?
C62 N11 Pd6 138.5(3) . . ?
N12 N11 Pd6 114.1(2) . . ?
C60 N12 N11 110.4(3) . . ?
C60 N12 C59 134.4(3) . . ?
N11 N12 C59 115.2(3) . . ?
C19 O1 Pd1 121.5(2) . . ?
C19 O2 Pd2 121.4(2) . . ?
C21 O3 Pd1 122.4(2) . . ?
C21 O4 Pd2 120.3(2) . . ?
C41 O5 Pd3 122.7(2) . . ?
C41 O6 Pd4 123.1(2) . . ?
C43 O7 Pd3 125.0(2) . . ?
C43 O8 Pd4 121.0(2) . . ?
C63 O9 Pd5 124.4(2) . . ?
C63 O10 Pd6 121.8(2) . . ?
C65 O11 Pd5 121.2(2) . . ?
C65 O12 Pd6 124.9(2) . . ?
C2 C1 C6 117.1(4) . . ?
C2 C1 Pd1 128.4(3) . . ?
C6 C1 Pd1 114.5(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.1(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 N2 123.6(4) . . ?
C1 C6 N2 114.1(3) . . ?
N2 C7 C8 107.3(4) . . ?
N2 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
C7 C8 C9 105.7(4) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N1 C9 C8 109.5(4) . . ?
N1 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
C11 C10 C15 117.4(3) . . ?
C11 C10 Pd2 128.5(3) . . ?
C15 C10 Pd2 114.1(2) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C10 123.0(3) . . ?
C14 C15 N4 122.6(3) . . ?
C10 C15 N4 114.4(3) . . ?
N4 C16 C17 107.0(3) . . ?
N4 C16 H16 126.5 . . ?
C17 C16 H16 126.5 . . ?
C16 C17 C18 106.1(3) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N3 C18 C17 110.0(3) . . ?
N3 C18 H18 125.0 . . ?
C17 C18 H18 125.0 . . ?
O2 C19 O1 130.5(3) . . ?
O2 C19 C20A 116.4(3) . . ?
O1 C19 C20A 113.2(3) . . ?
O2 C19 C20B 116.3(3) . . ?
O1 C19 C20B 112.6(3) . . ?
O3 C21 O4 131.0(3) . . ?
O3 C21 C22 115.0(3) . . ?
O4 C21 C22 114.0(3) . . ?
F4A C22 F5A 108.3(4) . . ?
F4B C22 F5B 98.6(19) . . ?
F4A C22 F6A 108.1(4) . . ?
F5A C22 F6A 103.8(4) . . ?
F4B C22 F6B 124.9(18) . . ?
F5B C22 F6B 102.3(18) . . ?
F4B C22 C21 118.4(12) . . ?
F4A C22 C21 114.5(3) . . ?
F5A C22 C21 110.0(3) . . ?
F5B C22 C21 101.4(9) . . ?
F6A C22 C21 111.6(3) . . ?
F6B C22 C21 106.5(9) . . ?
C24 C23 C28 117.5(3) . . ?
C24 C23 Pd3 128.2(2) . . ?
C28 C23 Pd3 114.3(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C23 122.6(3) . . ?
C27 C28 N6 122.8(3) . . ?
C23 C28 N6 114.6(3) . . ?
N6 C29 C30 107.4(3) . . ?
N6 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
C29 C30 C31 105.7(3) . . ?
C29 C30 H30 127.1 . . ?
C31 C30 H30 127.1 . . ?
N5 C31 C30 110.0(3) . . ?
N5 C31 H31 125.0 . . ?
C30 C31 H31 125.0 . . ?
C33 C32 C37 117.3(3) . . ?
C33 C32 Pd4 128.5(3) . . ?
C37 C32 Pd4 114.2(2) . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 117.9(4) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C32 123.0(3) . . ?
C36 C37 N8 122.5(3) . . ?
C32 C37 N8 114.5(3) . . ?
N8 C38 C39 107.0(3) . . ?
N8 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
C38 C39 C40 106.0(3) . . ?
C38 C39 H39 127.0 . . ?
C40 C39 H39 127.0 . . ?
N7 C40 C39 110.4(3) . . ?
N7 C40 H40 124.8 . . ?
C39 C40 H40 124.8 . . ?
O6 C41 O5 130.7(3) . . ?
O6 C41 C42B 114.2(3) . . ?
O5 C41 C42B 113.8(3) . . ?
O6 C41 C42A 115.3(3) . . ?
O5 C41 C42A 113.8(3) . . ?
O7 C43 O8 130.5(3) . . ?
O7 C43 C44 116.3(3) . . ?
O8 C43 C44 113.2(3) . . ?
F18 C44 F16 107.2(4) . . ?
F18 C44 F17 106.6(3) . . ?
F16 C44 F17 105.9(3) . . ?
F18 C44 C43 112.0(3) . . ?
F16 C44 C43 113.5(3) . . ?
F17 C44 C43 111.2(3) . . ?
C46 C45 C50 117.4(3) . . ?
C46 C45 Pd5 128.7(3) . . ?
C50 C45 Pd5 113.9(2) . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.4(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 118.7(3) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C45 122.7(3) . . ?
C49 C50 N10 122.8(3) . . ?
C45 C50 N10 114.5(3) . . ?
N10 C51 C52 107.7(3) . . ?
N10 C51 H51 126.2 . . ?
C52 C51 H51 126.2 . . ?
C51 C52 C53 106.2(3) . . ?
C51 C52 H52 126.9 . . ?
C53 C52 H52 126.9 . . ?
N9 C53 C52 109.5(3) . . ?
N9 C53 H53 125.2 . . ?
C52 C53 H53 125.2 . . ?
C55 C54 C59 117.4(3) . . ?
C55 C54 Pd6 128.5(3) . . ?
C59 C54 Pd6 114.1(2) . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.9(3) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 117.8(4) . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C58 C59 C54 123.5(3) . . ?
C58 C59 N12 122.2(3) . . ?
C54 C59 N12 114.3(3) . . ?
N12 C60 C61 107.1(4) . . ?
N12 C60 H60 126.4 . . ?
C61 C60 H60 126.4 . . ?
C60 C61 C62 105.9(3) . . ?
C60 C61 H61 127.0 . . ?
C62 C61 H61 127.0 . . ?
N11 C62 C61 110.4(3) . . ?
N11 C62 H62 124.8 . . ?
C61 C62 H62 124.8 . . ?
O9 C63 O10 130.5(4) . . ?
O9 C63 C64 115.9(4) . . ?
O10 C63 C64 113.5(3) . . ?
F7 C64 F8 107.6(4) . . ?
F7 C64 F9 106.1(5) . . ?
F8 C64 F9 106.9(5) . . ?
F7 C64 C63 114.4(4) . . ?
F8 C64 C63 112.4(4) . . ?
F9 C64 C63 109.0(4) . . ?
O12 C65 O11 130.6(3) . . ?
O12 C65 C66 115.0(3) . . ?
O11 C65 C66 114.4(3) . . ?
F10 C66 F11 107.1(3) . . ?
F10 C66 F12 106.3(3) . . ?
F11 C66 F12 108.1(3) . . ?
F10 C66 C65 110.6(3) . . ?
F11 C66 C65 113.0(3) . . ?
F12 C66 C65 111.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C7 0.6(4) . . . . ?
Pd1 N1 N2 C7 173.0(2) . . . . ?
C9 N1 N2 C6 -176.6(3) . . . . ?
Pd1 N1 N2 C6 -4.2(3) . . . . ?
C18 N3 N4 C16 0.2(4) . . . . ?
Pd2 N3 N4 C16 171.5(2) . . . . ?
C18 N3 N4 C15 -177.9(3) . . . . ?
Pd2 N3 N4 C15 -6.7(3) . . . . ?
C31 N5 N6 C29 0.4(3) . . . . ?
Pd3 N5 N6 C29 173.4(2) . . . . ?
C31 N5 N6 C28 -178.8(3) . . . . ?
Pd3 N5 N6 C28 -5.7(3) . . . . ?
C40 N7 N8 C38 -0.1(4) . . . . ?
Pd4 N7 N8 C38 169.6(2) . . . . ?
C40 N7 N8 C37 -177.9(3) . . . . ?
Pd4 N7 N8 C37 -8.1(3) . . . . ?
C53 N9 N10 C51 -0.2(4) . . . . ?
Pd5 N9 N10 C51 172.4(2) . . . . ?
C53 N9 N10 C50 179.2(3) . . . . ?
Pd5 N9 N10 C50 -8.3(3) . . . . ?
C62 N11 N12 C60 0.5(4) . . . . ?
Pd6 N11 N12 C60 170.1(2) . . . . ?
C62 N11 N12 C59 -179.8(3) . . . . ?
Pd6 N11 N12 C59 -10.2(3) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
Pd1 C1 C2 C3 177.0(3) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 N2 179.9(4) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
Pd1 C1 C6 C5 -176.4(3) . . . . ?
C2 C1 C6 N2 -179.1(3) . . . . ?
Pd1 C1 C6 N2 3.0(4) . . . . ?
C7 N2 C6 C5 3.8(6) . . . . ?
N1 N2 C6 C5 -179.8(3) . . . . ?
C7 N2 C6 C1 -175.6(4) . . . . ?
N1 N2 C6 C1 0.8(4) . . . . ?
N1 N2 C7 C8 -0.6(4) . . . . ?
C6 N2 C7 C8 175.9(4) . . . . ?
N2 C7 C8 C9 0.4(5) . . . . ?
N2 N1 C9 C8 -0.4(4) . . . . ?
Pd1 N1 C9 C8 -170.0(3) . . . . ?
C7 C8 C9 N1 0.0(5) . . . . ?
C15 C10 C11 C12 -0.1(5) . . . . ?
Pd2 C10 C11 C12 -179.4(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C10 0.3(6) . . . . ?
C13 C14 C15 N4 -179.9(3) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
Pd2 C10 C15 C14 179.0(3) . . . . ?
C11 C10 C15 N4 179.9(3) . . . . ?
Pd2 C10 C15 N4 -0.8(4) . . . . ?
C16 N4 C15 C14 7.5(6) . . . . ?
N3 N4 C15 C14 -174.9(3) . . . . ?
C16 N4 C15 C10 -172.7(4) . . . . ?
N3 N4 C15 C10 4.9(4) . . . . ?
N3 N4 C16 C17 0.1(4) . . . . ?
C15 N4 C16 C17 177.8(4) . . . . ?
N4 C16 C17 C18 -0.4(4) . . . . ?
N4 N3 C18 C17 -0.5(4) . . . . ?
Pd2 N3 C18 C17 -168.4(3) . . . . ?
C16 C17 C18 N3 0.6(5) . . . . ?
Pd2 O2 C19 O1 -18.2(6) . . . . ?
Pd2 O2 C19 C20A 162.9(3) . . . . ?
Pd2 O2 C19 C20B 152.1(7) . . . . ?
Pd1 O1 C19 O2 -3.8(6) . . . . ?
Pd1 O1 C19 C20A 175.1(3) . . . . ?
Pd1 O1 C19 C20B -174.3(7) . . . . ?
F1A C20A C19 O2 -13.0(8) . . . . ?
F2A C20A C19 O2 -138.9(5) . . . . ?
F3A C20A C19 O2 105.2(5) . . . . ?
F1A C20A C19 O1 168.0(5) . . . . ?
F2A C20A C19 O1 42.0(7) . . . . ?
F3A C20A C19 O1 -73.9(6) . . . . ?
F1B C20B C19 O2 -59(2) . . . . ?
F2B C20B C19 O2 140.8(14) . . . . ?
F3B C20B C19 O2 50.7(19) . . . . ?
F1B C20B C19 O1 113.0(19) . . . . ?
F2B C20B C19 O1 -47.2(17) . . . . ?
F3B C20B C19 O1 -137.3(18) . . . . ?
Pd1 O3 C21 O4 -14.5(5) . . . . ?
Pd1 O3 C21 C22 165.2(2) . . . . ?
Pd2 O4 C21 O3 -6.6(5) . . . . ?
Pd2 O4 C21 C22 173.7(2) . . . . ?
O3 C21 C22 F4B -173.8(19) . . . . ?
O4 C21 C22 F4B 6.0(19) . . . . ?
O3 C21 C22 F4A 28.5(5) . . . . ?
O4 C21 C22 F4A -151.8(4) . . . . ?
O3 C21 C22 F5A -93.7(4) . . . . ?
O4 C21 C22 F5A 86.1(4) . . . . ?
O3 C21 C22 F5B 79.9(15) . . . . ?
O4 C21 C22 F5B -100.4(15) . . . . ?
O3 C21 C22 F6A 151.6(4) . . . . ?
O4 C21 C22 F6A -28.6(5) . . . . ?
O3 C21 C22 F6B -26.8(14) . . . . ?
O4 C21 C22 F6B 153.0(13) . . . . ?
C28 C23 C24 C25 -1.5(5) . . . . ?
Pd3 C23 C24 C25 179.2(3) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C26 C27 C28 N6 179.2(3) . . . . ?
C24 C23 C28 C27 1.2(5) . . . . ?
Pd3 C23 C28 C27 -179.4(2) . . . . ?
C24 C23 C28 N6 -178.3(3) . . . . ?
Pd3 C23 C28 N6 1.1(3) . . . . ?
C29 N6 C28 C27 4.6(5) . . . . ?
N5 N6 C28 C27 -176.5(3) . . . . ?
C29 N6 C28 C23 -175.9(3) . . . . ?
N5 N6 C28 C23 3.0(4) . . . . ?
N5 N6 C29 C30 -0.1(4) . . . . ?
C28 N6 C29 C30 178.9(3) . . . . ?
N6 C29 C30 C31 -0.3(4) . . . . ?
N6 N5 C31 C30 -0.6(4) . . . . ?
Pd3 N5 C31 C30 -171.1(3) . . . . ?
C29 C30 C31 N5 0.5(4) . . . . ?
C37 C32 C33 C34 -1.7(5) . . . . ?
Pd4 C32 C33 C34 174.5(3) . . . . ?
C32 C33 C34 C35 1.6(5) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C32 0.9(5) . . . . ?
C35 C36 C37 N8 -178.8(3) . . . . ?
C33 C32 C37 C36 0.4(5) . . . . ?
Pd4 C32 C37 C36 -176.3(3) . . . . ?
C33 C32 C37 N8 -179.8(3) . . . . ?
Pd4 C32 C37 N8 3.4(4) . . . . ?
N7 N8 C37 C36 -177.2(3) . . . . ?
C38 N8 C37 C36 5.8(6) . . . . ?
N7 N8 C37 C32 3.1(4) . . . . ?
C38 N8 C37 C32 -173.9(3) . . . . ?
N7 N8 C38 C39 0.2(4) . . . . ?
C37 N8 C38 C39 177.4(3) . . . . ?
N8 C38 C39 C40 -0.2(4) . . . . ?
N8 N7 C40 C39 0.0(4) . . . . ?
Pd4 N7 C40 C39 -165.9(3) . . . . ?
C38 C39 C40 N7 0.2(4) . . . . ?
Pd4 O6 C41 O5 -8.2(5) . . . . ?
Pd4 O6 C41 C42B 157.9(6) . . . . ?
Pd4 O6 C41 C42A 177.5(3) . . . . ?
Pd3 O5 C41 O6 -3.1(5) . . . . ?
Pd3 O5 C41 C42B -169.2(6) . . . . ?
Pd3 O5 C41 C42A 171.3(3) . . . . ?
F15B C42B C41 O6 -56.1(14) . . . . ?
F14B C42B C41 O6 162.7(17) . . . . ?
F13B C42B C41 O6 63.7(13) . . . . ?
F15B C42B C41 O5 112.3(13) . . . . ?
F14B C42B C41 O5 -29(2) . . . . ?
F13B C42B C41 O5 -127.9(11) . . . . ?
F15A C42A C41 O6 -30.9(6) . . . . ?
F14A C42A C41 O6 -151.2(4) . . . . ?
F13A C42A C41 O6 88.1(4) . . . . ?
F15A C42A C41 O5 153.9(4) . . . . ?
F14A C42A C41 O5 33.5(6) . . . . ?
F13A C42A C41 O5 -87.2(5) . . . . ?
Pd3 O7 C43 O8 -6.9(5) . . . . ?
Pd3 O7 C43 C44 172.9(2) . . . . ?
Pd4 O8 C43 O7 -4.8(5) . . . . ?
Pd4 O8 C43 C44 175.4(2) . . . . ?
O7 C43 C44 F18 127.0(4) . . . . ?
O8 C43 C44 F18 -53.2(4) . . . . ?
O7 C43 C44 F16 5.5(5) . . . . ?
O8 C43 C44 F16 -174.7(3) . . . . ?
O7 C43 C44 F17 -113.8(4) . . . . ?
O8 C43 C44 F17 66.0(4) . . . . ?
C50 C45 C46 C47 -0.7(5) . . . . ?
Pd5 C45 C46 C47 176.2(3) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C49 0.8(6) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C45 -1.1(5) . . . . ?
C48 C49 C50 N10 178.5(3) . . . . ?
C46 C45 C50 C49 1.5(5) . . . . ?
Pd5 C45 C50 C49 -175.9(3) . . . . ?
C46 C45 C50 N10 -178.2(3) . . . . ?
Pd5 C45 C50 N10 4.4(4) . . . . ?
C51 N10 C50 C49 2.0(6) . . . . ?
N9 N10 C50 C49 -177.1(3) . . . . ?
C51 N10 C50 C45 -178.3(4) . . . . ?
N9 N10 C50 C45 2.5(4) . . . . ?
N9 N10 C51 C52 0.2(4) . . . . ?
C50 N10 C51 C52 -178.9(3) . . . . ?
N10 C51 C52 C53 -0.2(5) . . . . ?
N10 N9 C53 C52 0.0(4) . . . . ?
Pd5 N9 C53 C52 -169.7(3) . . . . ?
C51 C52 C53 N9 0.1(5) . . . . ?
C59 C54 C55 C56 0.1(5) . . . . ?
Pd6 C54 C55 C56 178.3(3) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C55 C56 C57 C58 1.1(6) . . . . ?
C56 C57 C58 C59 -0.4(5) . . . . ?
C57 C58 C59 C54 -0.6(5) . . . . ?
C57 C58 C59 N12 178.0(3) . . . . ?
C55 C54 C59 C58 0.7(5) . . . . ?
Pd6 C54 C59 C58 -177.8(3) . . . . ?
C55 C54 C59 N12 -177.9(3) . . . . ?
Pd6 C54 C59 N12 3.6(4) . . . . ?
C60 N12 C59 C58 5.3(6) . . . . ?
N11 N12 C59 C58 -174.3(3) . . . . ?
C60 N12 C59 C54 -176.1(4) . . . . ?
N11 N12 C59 C54 4.3(4) . . . . ?
N11 N12 C60 C61 -0.4(4) . . . . ?
C59 N12 C60 C61 -179.9(3) . . . . ?
N12 C60 C61 C62 0.1(4) . . . . ?
N12 N11 C62 C61 -0.5(4) . . . . ?
Pd6 N11 C62 C61 -166.1(3) . . . . ?
C60 C61 C62 N11 0.2(4) . . . . ?
Pd5 O9 C63 O10 -3.6(6) . . . . ?
Pd5 O9 C63 C64 179.5(3) . . . . ?
Pd6 O10 C63 O9 -4.0(6) . . . . ?
Pd6 O10 C63 C64 173.1(3) . . . . ?
O9 C63 C64 F7 -27.3(6) . . . . ?
O10 C63 C64 F7 155.2(4) . . . . ?
O9 C63 C64 F8 -150.4(4) . . . . ?
O10 C63 C64 F8 32.2(6) . . . . ?
O9 C63 C64 F9 91.2(5) . . . . ?
O10 C63 C64 F9 -86.2(5) . . . . ?
Pd6 O12 C65 O11 -3.1(6) . . . . ?
Pd6 O12 C65 C66 176.5(2) . . . . ?
Pd5 O11 C65 O12 -4.4(5) . . . . ?
Pd5 O11 C65 C66 176.0(2) . . . . ?
O12 C65 C66 F10 -69.6(5) . . . . ?
O11 C65 C66 F10 110.1(4) . . . . ?
O12 C65 C66 F11 170.3(3) . . . . ?
O11 C65 C66 F11 -10.1(5) . . . . ?
O12 C65 C66 F12 48.5(5) . . . . ?
O11 C65 C66 F12 -131.9(3) . . . . ?

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.086

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_Bud180_100K_a
_database_code_depnum_ccdc_archive 'CCDC 1488862'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H36 N2 O6 P2 Pd2'
_chemical_formula_sum            'C34 H36 N2 O6 P2 Pd2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         843.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.197(1)
_cell_length_b                   13.081(1)
_cell_length_c                   13.311(2)
_cell_angle_alpha                107.243(3)
_cell_angle_beta                 93.614(3)
_cell_angle_gamma                110.812(3)
_cell_volume                     1556.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9335
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    1.309
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_T_max  0.7947
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39612
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6365
_reflns_number_gt                5463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.1 (Macrae, 2006)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+10.9188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6365
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41904(4) 0.35825(3) 0.67513(3) 0.01617(10) Uani 1 1 d . . . . .
Pd2 Pd 0.56325(4) 0.15809(3) 0.82887(3) 0.01617(10) Uani 1 1 d . . . . .
P1 P 0.31282(12) 0.17099(9) 0.65614(9) 0.0158(2) Uani 1 1 d . . . . .
P2 P 0.68012(13) 0.34117(10) 0.84101(9) 0.0181(2) Uani 1 1 d . . . . .
N1 N 0.5200(4) 0.5338(3) 0.6816(3) 0.0140(7) Uani 1 1 d . . . . .
N15 N 0.4623(4) -0.0169(3) 0.8223(3) 0.0149(7) Uani 1 1 d . . . . .
O1 O 0.3691(3) 0.1354(3) 0.7418(3) 0.0229(7) Uani 1 1 d . . . . .
O2 O 0.3282(4) 0.0971(3) 0.5398(3) 0.0224(7) Uani 1 1 d . . . . .
O3 O 0.1415(3) 0.1125(3) 0.6410(3) 0.0218(7) Uani 1 1 d . . . . .
O4 O 0.5968(4) 0.3952(3) 0.7912(3) 0.0267(8) Uani 1 1 d . . . . .
O5 O 0.7539(4) 0.4309(3) 0.9618(3) 0.0257(7) Uani 1 1 d . . . . .
O6 O 0.8228(4) 0.3528(3) 0.7921(3) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.6470(5) 0.6122(4) 0.7325(4) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.7028 0.5939 0.7789 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7037(5) 0.7219(4) 0.7212(4) 0.0209(9) Uani 1 1 d . . . . .
H3 H 0.7964 0.7763 0.7591 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6243(5) 0.7499(4) 0.6551(4) 0.0199(9) Uani 1 1 d . . . . .
H4 H 0.6611 0.8240 0.6468 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4871(5) 0.6675(4) 0.5996(4) 0.0181(9) Uani 1 1 d . . . . .
C6 C 0.3955(5) 0.6881(4) 0.5293(4) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.4262 0.7608 0.5183 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2642(5) 0.6041(4) 0.4778(4) 0.0230(10) Uani 1 1 d . . . . .
H7 H 0.2038 0.6202 0.4328 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2147(5) 0.4904(4) 0.4905(4) 0.0205(9) Uani 1 1 d . . . . .
C9 C 0.0809(5) 0.4018(4) 0.4367(4) 0.0240(10) Uani 1 1 d . . . . .
H9 H 0.0173 0.4156 0.3922 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0428(5) 0.2945(4) 0.4493(4) 0.0249(10) Uani 1 1 d . . . . .
H10 H -0.0472 0.2345 0.4124 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1346(5) 0.2721(4) 0.5158(4) 0.0213(9) Uani 1 1 d . . . . .
H11 H 0.1058 0.1970 0.5217 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2654(5) 0.3569(4) 0.5725(4) 0.0187(9) Uani 1 1 d . . . . .
C13 C 0.3037(5) 0.4677(4) 0.5586(4) 0.0180(9) Uani 1 1 d . . . . .
C14 C 0.4386(5) 0.5591(4) 0.6146(4) 0.0173(9) Uani 1 1 d . . . . .
C16 C 0.3300(5) -0.0924(4) 0.7779(4) 0.0198(9) Uani 1 1 d . . . . .
H16 H 0.2689 -0.0701 0.7402 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2773(5) -0.2040(4) 0.7847(4) 0.0223(9) Uani 1 1 d . . . . .
H17 H 0.1832 -0.2576 0.7496 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3631(5) -0.2349(4) 0.8428(4) 0.0217(9) Uani 1 1 d . . . . .
H18 H 0.3280 -0.3101 0.8488 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5032(5) -0.1554(4) 0.8934(4) 0.0185(9) Uani 1 1 d . . . . .
C20 C 0.6000(5) -0.1782(4) 0.9575(4) 0.0209(9) Uani 1 1 d . . . . .
H20 H 0.5701 -0.2512 0.9680 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7346(5) -0.0970(4) 1.0037(4) 0.0215(9) Uani 1 1 d . . . . .
H21 H 0.7975 -0.1148 1.0447 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7829(5) 0.0162(4) 0.9911(4) 0.0207(9) Uani 1 1 d . . . . .
C23 C 0.9199(5) 0.1026(4) 1.0392(4) 0.0229(10) Uani 1 1 d . . . . .
H23 H 0.9849 0.0879 1.0816 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9593(5) 0.2087(4) 1.0246(4) 0.0246(10) Uani 1 1 d . . . . .
H24 H 1.0525 0.2664 1.0565 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8649(5) 0.2334(4) 0.9635(4) 0.0220(10) Uani 1 1 d . . . . .
H25 H 0.8958 0.3075 0.9553 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7273(5) 0.1521(4) 0.9147(4) 0.0193(9) Uani 1 1 d . . . . .
C27 C 0.6899(5) 0.0421(4) 0.9290(4) 0.0174(9) Uani 1 1 d . . . . .
C28 C 0.5490(5) -0.0461(4) 0.8808(3) 0.0171(9) Uani 1 1 d . . . . .
C29 C 0.2659(6) -0.0297(4) 0.5053(4) 0.0312(12) Uani 1 1 d . . . . .
H29A H 0.1604 -0.0584 0.4936 0.037 Uiso 1 1 calc R U . . .
H29B H 0.2983 -0.0560 0.5611 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3125(6) -0.0764(5) 0.4034(4) 0.0309(11) Uani 1 1 d . . . . .
H30A H 0.2807 -0.0494 0.3488 0.046 Uiso 1 1 calc R U . . .
H30B H 0.2705 -0.1617 0.3784 0.046 Uiso 1 1 calc R U . . .
H30C H 0.4169 -0.0488 0.4160 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0698(5) 0.1277(4) 0.7314(4) 0.0239(10) Uani 1 1 d . . . . .
H31A H 0.0145 0.1755 0.7268 0.029 Uiso 1 1 calc R U . . .
H31B H 0.1411 0.1686 0.7990 0.029 Uiso 1 1 calc R U . . .
C32 C -0.0288(6) 0.0103(4) 0.7304(4) 0.0274(11) Uani 1 1 d . . . . .
H32A H -0.0938 -0.0324 0.6609 0.041 Uiso 1 1 calc R U . . .
H32B H -0.0845 0.0202 0.7873 0.041 Uiso 1 1 calc R U . . .
H32C H 0.0275 -0.0336 0.7425 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6700(5) 0.4773(4) 1.0296(4) 0.0243(10) Uani 1 1 d . . . . .
H33A H 0.6820 0.4657 1.0992 0.029 Uiso 1 1 calc R U . . .
H33B H 0.5677 0.4366 0.9956 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7183(5) 0.6049(4) 1.0468(4) 0.0265(11) Uani 1 1 d . . . . .
H34A H 0.8224 0.6425 1.0690 0.040 Uiso 1 1 calc R U . . .
H34B H 0.6738 0.6402 1.1028 0.040 Uiso 1 1 calc R U . . .
H34C H 0.6900 0.6153 0.9800 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9298(6) 0.4662(4) 0.8019(4) 0.0301(11) Uani 1 1 d . . . . .
H35A H 0.9715 0.5129 0.8783 0.036 Uiso 1 1 calc R U . . .
H35B H 0.8858 0.5090 0.7708 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0423(5) 0.4459(5) 0.7433(5) 0.0310(12) Uani 1 1 d . . . . .
H36A H 1.0882 0.4068 0.7769 0.046 Uiso 1 1 calc R U . . .
H36B H 1.1138 0.5206 0.7457 0.046 Uiso 1 1 calc R U . . .
H36C H 0.9991 0.3968 0.6686 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C12 2.004(4) . ?
Pd1 O4 2.118(3) . ?
Pd1 N1 2.129(3) . ?
Pd1 P1 2.2250(11) . ?
Pd2 C26 2.003(4) . ?
Pd2 O1 2.107(3) . ?
Pd2 N15 2.122(4) . ?
Pd2 P2 2.2136(12) . ?
P1 O1 1.506(3) . ?
P1 O3 1.610(3) . ?
P1 O2 1.615(3) . ?
P2 O4 1.515(3) . ?
P2 O6 1.608(4) . ?
P2 O5 1.622(3) . ?
N1 C2 1.312(6) . ?
N1 C14 1.367(5) . ?
N15 C16 1.324(6) . ?
N15 C28 1.364(6) . ?
O2 C29 1.458(5) . ?
O3 C31 1.447(6) . ?
O5 C33 1.434(6) . ?
O6 C35 1.457(6) . ?
C2 C3 1.401(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(6) . ?
C4 H4 0.9500 . ?
C5 C14 1.406(6) . ?
C5 C6 1.428(6) . ?
C6 C7 1.364(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.456(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(7) . ?
C8 C13 1.409(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.432(6) . ?
C13 C14 1.432(6) . ?
C16 C17 1.398(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(6) . ?
C18 H18 0.9500 . ?
C19 C28 1.403(6) . ?
C19 C20 1.430(6) . ?
C20 C21 1.364(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.450(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 C27 1.412(6) . ?
C23 C24 1.378(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.426(6) . ?
C27 C28 1.440(6) . ?
C29 C30 1.496(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.504(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.502(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.484(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C12 Pd1 O4 168.86(16) . . ?
C12 Pd1 N1 82.71(16) . . ?
O4 Pd1 N1 86.47(13) . . ?
C12 Pd1 P1 95.11(14) . . ?
O4 Pd1 P1 95.85(9) . . ?
N1 Pd1 P1 176.02(10) . . ?
C26 Pd2 O1 169.62(16) . . ?
C26 Pd2 N15 82.62(17) . . ?
O1 Pd2 N15 87.19(13) . . ?
C26 Pd2 P2 93.99(14) . . ?
O1 Pd2 P2 96.19(9) . . ?
N15 Pd2 P2 176.61(10) . . ?
O1 P1 O3 105.44(18) . . ?
O1 P1 O2 110.30(19) . . ?
O3 P1 O2 97.87(18) . . ?
O1 P1 Pd1 115.29(14) . . ?
O3 P1 Pd1 119.39(13) . . ?
O2 P1 Pd1 107.07(12) . . ?
O4 P2 O6 109.8(2) . . ?
O4 P2 O5 106.52(19) . . ?
O6 P2 O5 98.47(19) . . ?
O4 P2 Pd2 116.41(14) . . ?
O6 P2 Pd2 109.37(13) . . ?
O5 P2 Pd2 114.78(14) . . ?
C2 N1 C14 119.2(4) . . ?
C2 N1 Pd1 129.5(3) . . ?
C14 N1 Pd1 111.1(3) . . ?
C16 N15 C28 119.5(4) . . ?
C16 N15 Pd2 129.0(3) . . ?
C28 N15 Pd2 111.2(3) . . ?
P1 O1 Pd2 140.9(2) . . ?
C29 O2 P1 118.9(3) . . ?
C31 O3 P1 121.4(3) . . ?
P2 O4 Pd1 144.2(2) . . ?
C33 O5 P2 119.8(3) . . ?
C35 O6 P2 121.3(3) . . ?
N1 C2 C3 122.7(4) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C14 C5 C4 117.8(4) . . ?
C14 C5 C6 118.4(4) . . ?
C4 C5 C6 123.7(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C13 118.5(4) . . ?
C9 C8 C7 122.4(4) . . ?
C13 C8 C7 119.1(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 116.5(4) . . ?
C11 C12 Pd1 132.6(3) . . ?
C13 C12 Pd1 110.9(3) . . ?
C8 C13 C12 122.6(4) . . ?
C8 C13 C14 118.1(4) . . ?
C12 C13 C14 119.2(4) . . ?
N1 C14 C5 121.6(4) . . ?
N1 C14 C13 116.0(4) . . ?
C5 C14 C13 122.3(4) . . ?
N15 C16 C17 122.0(4) . . ?
N15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C28 C19 C18 117.2(4) . . ?
C28 C19 C20 118.3(4) . . ?
C18 C19 C20 124.5(4) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C27 118.1(4) . . ?
C23 C22 C21 122.3(4) . . ?
C27 C22 C21 119.5(4) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 115.8(4) . . ?
C25 C26 Pd2 133.0(3) . . ?
C27 C26 Pd2 111.2(3) . . ?
C22 C27 C26 123.2(4) . . ?
C22 C27 C28 118.0(4) . . ?
C26 C27 C28 118.8(4) . . ?
N15 C28 C19 121.9(4) . . ?
N15 C28 C27 116.0(4) . . ?
C19 C28 C27 122.1(4) . . ?
O2 C29 C30 108.3(4) . . ?
O2 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 109.0(4) . . ?
O3 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O3 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 108.9(4) . . ?
O5 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O5 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C36 107.5(4) . . ?
O6 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O6 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O3 P1 O1 Pd2 -178.5(3) . . . . ?
O2 P1 O1 Pd2 76.8(3) . . . . ?
Pd1 P1 O1 Pd2 -44.5(4) . . . . ?
O1 P1 O2 C29 54.6(4) . . . . ?
O3 P1 O2 C29 -55.1(4) . . . . ?
Pd1 P1 O2 C29 -179.2(3) . . . . ?
O1 P1 O3 C31 51.9(4) . . . . ?
O2 P1 O3 C31 165.5(3) . . . . ?
Pd1 P1 O3 C31 -79.8(3) . . . . ?
O6 P2 O4 Pd1 101.6(4) . . . . ?
O5 P2 O4 Pd1 -152.8(4) . . . . ?
Pd2 P2 O4 Pd1 -23.3(5) . . . . ?
O4 P2 O5 C33 48.1(4) . . . . ?
O6 P2 O5 C33 161.8(3) . . . . ?
Pd2 P2 O5 C33 -82.2(3) . . . . ?
O4 P2 O6 C35 59.1(4) . . . . ?
O5 P2 O6 C35 -51.9(4) . . . . ?
Pd2 P2 O6 C35 -172.0(3) . . . . ?
C14 N1 C2 C3 0.0(7) . . . . ?
Pd1 N1 C2 C3 174.2(3) . . . . ?
N1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C14 -0.4(7) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
C14 C5 C6 C7 -0.2(7) . . . . ?
C4 C5 C6 C7 179.8(5) . . . . ?
C5 C6 C7 C8 -1.6(7) . . . . ?
C6 C7 C8 C9 -178.8(5) . . . . ?
C6 C7 C8 C13 1.0(7) . . . . ?
C13 C8 C9 C10 -2.2(7) . . . . ?
C7 C8 C9 C10 177.6(5) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C10 C11 C12 Pd1 178.4(4) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
C7 C8 C13 C12 -177.7(4) . . . . ?
C9 C8 C13 C14 -178.8(4) . . . . ?
C7 C8 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
Pd1 C12 C13 C8 179.8(4) . . . . ?
C11 C12 C13 C14 -179.5(4) . . . . ?
Pd1 C12 C13 C14 0.9(5) . . . . ?
C2 N1 C14 C5 -0.6(6) . . . . ?
Pd1 N1 C14 C5 -175.7(3) . . . . ?
C2 N1 C14 C13 177.6(4) . . . . ?
Pd1 N1 C14 C13 2.4(5) . . . . ?
C4 C5 C14 N1 0.8(6) . . . . ?
C6 C5 C14 N1 -179.3(4) . . . . ?
C4 C5 C14 C13 -177.3(4) . . . . ?
C6 C5 C14 C13 2.6(7) . . . . ?
C8 C13 C14 N1 178.7(4) . . . . ?
C12 C13 C14 N1 -2.3(6) . . . . ?
C8 C13 C14 C5 -3.2(7) . . . . ?
C12 C13 C14 C5 175.9(4) . . . . ?
C28 N15 C16 C17 -3.0(7) . . . . ?
Pd2 N15 C16 C17 -177.0(3) . . . . ?
N15 C16 C17 C18 2.7(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C28 -0.4(7) . . . . ?
C17 C18 C19 C20 178.6(4) . . . . ?
C28 C19 C20 C21 -1.3(7) . . . . ?
C18 C19 C20 C21 179.7(5) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 C23 178.8(5) . . . . ?
C20 C21 C22 C27 -0.8(7) . . . . ?
C27 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C24 -179.8(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C24 C25 C26 Pd2 176.9(4) . . . . ?
C23 C22 C27 C26 -1.4(7) . . . . ?
C21 C22 C27 C26 178.3(4) . . . . ?
C23 C22 C27 C28 -179.3(4) . . . . ?
C21 C22 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C22 2.0(7) . . . . ?
Pd2 C26 C27 C22 -176.6(3) . . . . ?
C25 C26 C27 C28 179.9(4) . . . . ?
Pd2 C26 C27 C28 1.3(5) . . . . ?
C16 N15 C28 C19 1.6(6) . . . . ?
Pd2 N15 C28 C19 176.7(3) . . . . ?
C16 N15 C28 C27 -178.3(4) . . . . ?
Pd2 N15 C28 C27 -3.3(5) . . . . ?
C18 C19 C28 N15 0.0(6) . . . . ?
C20 C19 C28 N15 -179.0(4) . . . . ?
C18 C19 C28 C27 180.0(4) . . . . ?
C20 C19 C28 C27 0.9(6) . . . . ?
C22 C27 C28 N15 179.4(4) . . . . ?
C26 C27 C28 N15 1.4(6) . . . . ?
C22 C27 C28 C19 -0.5(6) . . . . ?
C26 C27 C28 C19 -178.5(4) . . . . ?
P1 O2 C29 C30 -171.9(3) . . . . ?
P1 O3 C31 C32 -127.5(4) . . . . ?
P2 O5 C33 C34 -111.1(4) . . . . ?
P2 O6 C35 C36 -176.8(3) . . . . ?

_refine_diff_density_max         1.868
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.141

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

