#------------------------------------------------------------------------------
#$Date: 2021-09-03 22:37:49 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518977
loop_
_publ_author_name
'Ence, Chloe C.'
'Martinez, Erin E.'
'Himes, Samuel R.'
'Nazari, S. Hadi'
'Moreno, Mariur Rodriguez'
'Matu, Manase F.'
'Larsen, Samantha G.'
'Gassaway, Kyle J.'
'Valdivia-Berroeta, Gabriel A.'
'Smith, Stacey J.'
'Ess, Daniel H.'
'Michaelis, David J.'
_publ_section_title
;
 Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and
 Annulation for Naphthalene Synthesis
;
_journal_issue                   16
_journal_name_full               'ACS Catalysis'
_journal_page_first              10394
_journal_page_last               10404
_journal_paper_doi               10.1021/acscatal.1c02731
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
;         
 'C56 H58 F6 I N4 O6 P2 Pd2 S2, 1.154(C F3 O3 S), 0.154 Ag, 0.69(C6 H6), =
  1.15(C H3 OH)'
;
_chemical_formula_sum
'C62.46 H62.16 Ag0.16 F9.46 I N4 O10.62 P2 Pd2 S3.16'
_chemical_formula_weight         1737.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.215(8)
_cell_angle_beta                 104.832(8)
_cell_angle_gamma                96.150(8)
_cell_formula_units_Z            2
_cell_length_a                   14.761(4)
_cell_length_b                   15.803(5)
_cell_length_c                   17.805(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.15
_cell_volume                     3649.7(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 853)'
_computing_publication_material  'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.294
_diffrn_source                   'Micro Focus Rotating Anode'
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1735
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1641
_refine_ls_number_reflns         14925
_refine_ls_number_restraints     5581
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0691P)²+25.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12270
_reflns_number_total             14925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02731_si_005.cif
_cod_data_source_block           20038_a
_cod_database_code               4518977
_shelx_shelxl_version_number     2018/3
_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'
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
I1 I 0.3502(4) 0.1880(4) 0.4550(3) 0.0238(4) Uani 0.639(5) 1 d D U P A 1
Pd1 Pd 0.1665(4) 0.1727(4) 0.3952(4) 0.0222(5) Uani 0.639(5) 1 d D U P A 1
O1 O 0.0167(6) 0.1577(9) 0.3491(9) 0.0385(17) Uani 0.639(5) 1 d D U P A 1
S1 S -0.0601(6) 0.0741(7) 0.3204(6) 0.0499(5) Uani 0.639(5) 1 d D U P A 1
O3 O -0.0520(8) 0.0278(8) 0.3756(9) 0.065(2) Uani 0.639(5) 1 d D U P A 1
O5 O -0.0848(9) 0.0161(9) 0.2321(7) 0.068(3) Uani 0.639(5) 1 d D U P A 1
C1 C -0.1611(8) 0.1304(9) 0.3299(12) 0.0650(16) Uani 0.639(5) 1 d D U P A 1
F1 F -0.1435(7) 0.1906(7) 0.4100(7) 0.0795(19) Uani 0.639(5) 1 d D U P A 1
F3 F -0.2406(6) 0.0678(7) 0.3059(8) 0.084(2) Uani 0.639(5) 1 d D U P A 1
F5 F -0.1753(6) 0.1756(6) 0.2795(8) 0.0767(17) Uani 0.639(5) 1 d D U P A 1
N1 N 0.1651(10) 0.1838(9) 0.5149(6) 0.0294(19) Uani 0.639(5) 1 d D U P A 1
C3 C 0.2152(12) 0.2569(8) 0.5872(7) 0.0278(16) Uani 0.639(5) 1 d D U P A 1
C4 C 0.1282(14) 0.1159(9) 0.5363(8) 0.033(3) Uani 0.639(5) 1 d D U P A 1
H4 H 0.088527 0.056639 0.497673 0.040 Uiso 0.639(5) 1 calc R U P A 1
C5 C 0.1582(16) 0.1480(10) 0.6231(8) 0.033(3) Uani 0.639(5) 1 d D U P A 1
H5 H 0.143463 0.115113 0.655398 0.040 Uiso 0.639(5) 1 calc R U P A 1
N3 N 0.2135(14) 0.2364(10) 0.6549(6) 0.0297(16) Uani 0.639(5) 1 d D U P A 1
C9 C 0.2661(10) 0.2913(11) 0.7446(7) 0.0301(12) Uani 0.639(5) 1 d D U P A 1
C10 C 0.3609(9) 0.2860(9) 0.7744(7) 0.0333(18) Uani 0.639(5) 1 d D U P A 1
C12 C 0.3680(10) 0.3996(10) 0.9106(8) 0.040(2) Uani 0.639(5) 1 d D U P A 1
H12 H 0.404546 0.439407 0.967650 0.048 Uiso 0.639(5) 1 calc R U P A 1
C11 C 0.4108(10) 0.3417(10) 0.8596(8) 0.037(2) Uani 0.639(5) 1 d D U P A 1
H11 H 0.475680 0.339471 0.882670 0.045 Uiso 0.639(5) 1 calc R U P A 1
C13 C 0.2734(10) 0.4009(10) 0.8804(8) 0.037(2) Uani 0.639(5) 1 d D U P A 1
H13 H 0.244241 0.439336 0.917557 0.044 Uiso 0.639(5) 1 calc R U P A 1
C16 C 0.0582(12) 0.2830(13) 0.7972(12) 0.051(3) Uani 0.639(5) 1 d D U P A 1
H16A H -0.010815 0.280252 0.777138 0.077 Uiso 0.639(5) 1 calc R U P A 1
H16B H 0.069653 0.219934 0.776358 0.077 Uiso 0.639(5) 1 calc R U P A 1
H16C H 0.081436 0.310869 0.859478 0.077 Uiso 0.639(5) 1 calc R U P A 1
C15 C 0.1126(10) 0.3432(11) 0.7634(10) 0.038(2) Uani 0.639(5) 1 d D U P A 1
H15 H 0.090558 0.311414 0.699951 0.046 Uiso 0.639(5) 1 calc R U P A 1
C14 C 0.2188(10) 0.3462(11) 0.7953(9) 0.034(2) Uani 0.639(5) 1 d D U P A 1
C17 C 0.0894(14) 0.4399(12) 0.7879(12) 0.042(3) Uani 0.639(5) 1 d D U P A 1
H17A H 0.019877 0.433424 0.765585 0.063 Uiso 0.639(5) 1 calc R U P A 1
H17B H 0.110902 0.472707 0.849979 0.063 Uiso 0.639(5) 1 calc R U P A 1
H17C H 0.122545 0.475527 0.763936 0.063 Uiso 0.639(5) 1 calc R U P A 1
C18 C 0.4060(10) 0.2162(9) 0.7187(9) 0.045(2) Uani 0.639(5) 1 d D U P A 1
H18 H 0.377949 0.209397 0.658821 0.054 Uiso 0.639(5) 1 calc R U P A 1
C19 C 0.5138(11) 0.2437(13) 0.7430(11) 0.053(4) Uani 0.639(5) 1 d D U P A 1
H19A H 0.536670 0.195547 0.704351 0.079 Uiso 0.639(5) 1 calc R U P A 1
H19B H 0.531863 0.303041 0.738943 0.079 Uiso 0.639(5) 1 calc R U P A 1
H19C H 0.543040 0.250390 0.801396 0.079 Uiso 0.639(5) 1 calc R U P A 1
C20 C 0.3780(11) 0.1203(9) 0.7211(11) 0.058(3) Uani 0.639(5) 1 d D U P A 1
H20A H 0.307916 0.102001 0.705391 0.087 Uiso 0.639(5) 1 calc R U P A 1
H20B H 0.400739 0.073777 0.680962 0.087 Uiso 0.639(5) 1 calc R U P A 1
H20C H 0.407523 0.124343 0.778639 0.087 Uiso 0.639(5) 1 calc R U P A 1
P1 P 0.1732(6) 0.1703(7) 0.2694(4) 0.0247(14) Uani 0.639(5) 1 d D U P A 1
C33 C 0.1467(13) 0.0513(8) 0.1934(7) 0.028(2) Uani 0.639(5) 1 d D U P A 1
C34 C 0.1157(12) 0.0296(9) 0.1055(8) 0.031(2) Uani 0.639(5) 1 d D U P A 1
H34 H 0.108768 0.077261 0.085164 0.037 Uiso 0.639(5) 1 calc R U P A 1
C35 C 0.0955(11) -0.0629(9) 0.0494(8) 0.033(2) Uani 0.639(5) 1 d D U P A 1
H35 H 0.075736 -0.078697 -0.010034 0.039 Uiso 0.639(5) 1 calc R U P A 1
C36 C 0.1038(12) -0.1326(9) 0.0789(8) 0.035(2) Uani 0.639(5) 1 d D U P A 1
H36 H 0.088884 -0.195780 0.039622 0.042 Uiso 0.639(5) 1 calc R U P A 1
C37 C 0.1337(14) -0.1107(9) 0.1652(8) 0.036(2) Uani 0.639(5) 1 d D U P A 1
H37 H 0.139660 -0.158851 0.184960 0.043 Uiso 0.639(5) 1 calc R U P A 1
C38 C 0.1550(18) -0.0188(9) 0.2230(8) 0.032(2) Uani 0.639(5) 1 d D U P A 1
H38 H 0.175009 -0.003744 0.282275 0.038 Uiso 0.639(5) 1 calc R U P A 1
C39 C 0.0889(11) 0.2298(11) 0.2270(13) 0.0306(17) Uani 0.639(5) 1 d D U P A 1
C40 C -0.0086(10) 0.1842(11) 0.1870(13) 0.034(3) Uani 0.639(5) 1 d D U P A 1
H40 H -0.030101 0.122800 0.181592 0.041 Uiso 0.639(5) 1 calc R U P A 1
C41 C -0.0727(10) 0.2307(11) 0.1556(11) 0.038(3) Uani 0.639(5) 1 d D U P A 1
H41 H -0.138152 0.199725 0.125982 0.045 Uiso 0.639(5) 1 calc R U P A 1
C42 C -0.0425(9) 0.3216(11) 0.1668(12) 0.036(3) Uani 0.639(5) 1 d D U P A 1
H42 H -0.087186 0.352209 0.144289 0.044 Uiso 0.639(5) 1 calc R U P A 1
C43 C 0.0521(9) 0.3683(11) 0.2106(14) 0.036(3) Uani 0.639(5) 1 d D U P A 1
H43 H 0.072557 0.430447 0.217211 0.044 Uiso 0.639(5) 1 calc R U P A 1
C44 C 0.1175(9) 0.3244(10) 0.2449(12) 0.030(2) Uani 0.639(5) 1 d D U P A 1
H44 H 0.180781 0.358090 0.280173 0.036 Uiso 0.639(5) 1 calc R U P A 1
Pd2 Pd 0.3005(5) 0.3444(4) 0.4644(4) 0.0233(9) Uani 0.639(5) 1 d D U P A 1
O2 O 0.2655(6) 0.4758(6) 0.4742(6) 0.0308(16) Uani 0.639(5) 1 d D U P A 1
S2 S 0.3186(6) 0.5475(4) 0.4614(4) 0.0435(9) Uani 0.639(5) 1 d D U P A 1
O4 O 0.4182(7) 0.5443(11) 0.4694(12) 0.045(2) Uani 0.639(5) 1 d D U P A 1
O6 O 0.2658(8) 0.5593(8) 0.3865(7) 0.059(2) Uani 0.639(5) 1 d D U P A 1
C2 C 0.3259(9) 0.6548(8) 0.5483(11) 0.0492(17) Uani 0.639(5) 1 d D U P A 1
F2 F 0.3692(6) 0.6494(7) 0.6217(6) 0.0579(19) Uani 0.639(5) 1 d D U P A 1
F4 F 0.3760(6) 0.7259(5) 0.5418(7) 0.069(2) Uani 0.639(5) 1 d D U P A 1
F6 F 0.2388(6) 0.6697(5) 0.5481(7) 0.0596(19) Uani 0.639(5) 1 d D U P A 1
N2 N 0.3320(10) 0.3136(8) 0.3502(7) 0.0214(19) Uani 0.639(5) 1 d D U P A 1
C6 C 0.2877(10) 0.2355(10) 0.2801(8) 0.0224(19) Uani 0.639(5) 1 d D U P A 1
C7 C 0.4118(13) 0.3529(11) 0.3378(10) 0.023(2) Uani 0.639(5) 1 d D U P A 1
H7 H 0.455877 0.409737 0.376467 0.027 Uiso 0.639(5) 1 calc R U P A 1
C8 C 0.4171(14) 0.2970(14) 0.2615(10) 0.027(2) Uani 0.639(5) 1 d D U P A 1
H8 H 0.466413 0.306629 0.238143 0.033 Uiso 0.639(5) 1 calc R U P A 1
N4 N 0.3380(12) 0.2235(10) 0.2236(8) 0.0253(17) Uani 0.639(5) 1 d D U P A 1
C21 C 0.3220(13) 0.1455(9) 0.1425(7) 0.0287(19) Uani 0.639(5) 1 d D U P A 1
C22 C 0.2774(16) 0.1540(11) 0.0673(9) 0.031(2) Uani 0.639(5) 1 d D U P A 1
C23 C 0.2630(14) 0.0774(12) -0.0087(9) 0.035(3) Uani 0.639(5) 1 d D U P A 1
H23 H 0.230837 0.079707 -0.061246 0.042 Uiso 0.639(5) 1 calc R U P A 1
C24 C 0.2949(13) -0.0021(12) -0.0087(9) 0.039(3) Uani 0.639(5) 1 d D U P A 1
H24 H 0.284860 -0.053155 -0.061092 0.047 Uiso 0.639(5) 1 calc R U P A 1
C25 C 0.3407(11) -0.0075(10) 0.0658(8) 0.037(2) Uani 0.639(5) 1 d D U P A 1
H25 H 0.362691 -0.062096 0.064663 0.045 Uiso 0.639(5) 1 calc R U P A 1
C27 C 0.4128(11) 0.0620(10) 0.2269(9) 0.040(2) Uani 0.639(5) 1 d D U P A 1
H27 H 0.393441 0.103492 0.274847 0.048 Uiso 0.639(5) 1 calc R U P A 1
C26 C 0.3558(13) 0.0672(10) 0.1449(8) 0.036(2) Uani 0.639(5) 1 d D U P A 1
C28 C 0.3960(15) -0.0373(9) 0.2230(10) 0.049(3) Uani 0.639(5) 1 d D U P A 1
H28A H 0.434064 -0.037089 0.277037 0.073 Uiso 0.639(5) 1 calc R U P A 1
H28B H 0.327702 -0.059825 0.212958 0.073 Uiso 0.639(5) 1 calc R U P A 1
H28C H 0.415647 -0.078298 0.176698 0.073 Uiso 0.639(5) 1 calc R U P A 1
C29 C 0.5214(11) 0.0969(16) 0.2440(14) 0.048(3) Uani 0.639(5) 1 d D U P A 1
H29A H 0.558668 0.093807 0.296741 0.072 Uiso 0.639(5) 1 calc R U P A 1
H29B H 0.540691 0.057586 0.196649 0.072 Uiso 0.639(5) 1 calc R U P A 1
H29C H 0.533527 0.161434 0.249550 0.072 Uiso 0.639(5) 1 calc R U P A 1
C30 C 0.2473(13) 0.2418(12) 0.0637(11) 0.031(2) Uani 0.639(5) 1 d D U P A 1
H30 H 0.265260 0.289634 0.123281 0.037 Uiso 0.639(5) 1 calc R U P A 1
C31 C 0.1397(12) 0.2271(17) 0.0225(15) 0.035(3) Uani 0.639(5) 1 d D U P A 1
H31A H 0.124549 0.285750 0.021908 0.053 Uiso 0.639(5) 1 calc R U P A 1
H31B H 0.120199 0.179859 -0.035944 0.053 Uiso 0.639(5) 1 calc R U P A 1
H31C H 0.105010 0.206039 0.054941 0.053 Uiso 0.639(5) 1 calc R U P A 1
C32 C 0.3031(11) 0.2795(15) 0.0165(13) 0.035(3) Uani 0.639(5) 1 d D U P A 1
H32A H 0.283714 0.336197 0.014204 0.052 Uiso 0.639(5) 1 calc R U P A 1
H32B H 0.372140 0.293986 0.046612 0.052 Uiso 0.639(5) 1 calc R U P A 1
H32C H 0.289033 0.232580 -0.041360 0.052 Uiso 0.639(5) 1 calc R U P A 1
P2 P 0.2613(4) 0.3675(4) 0.5843(4) 0.0243(11) Uani 0.639(5) 1 d D U P A 1
C45 C 0.3676(8) 0.4334(7) 0.6731(6) 0.0259(17) Uani 0.639(5) 1 d D U P A 1
C46 C 0.4568(8) 0.4261(8) 0.6605(7) 0.029(2) Uani 0.639(5) 1 d D U P A 1
H46 H 0.459359 0.387834 0.606154 0.035 Uiso 0.639(5) 1 calc R U P A 1
C47 C 0.5412(8) 0.4743(7) 0.7267(6) 0.0317(18) Uani 0.639(5) 1 d D U P A 1
H47 H 0.601627 0.470232 0.717706 0.038 Uiso 0.639(5) 1 calc R U P A 1
C48 C 0.5370(10) 0.5286(8) 0.8065(7) 0.0359(19) Uani 0.639(5) 1 d D U P A 1
H48 H 0.594572 0.558223 0.853078 0.043 Uiso 0.639(5) 1 calc R U P A 1
C49 C 0.4485(9) 0.5399(7) 0.8185(6) 0.0334(18) Uani 0.639(5) 1 d D U P A 1
H49 H 0.446412 0.580812 0.872087 0.040 Uiso 0.639(5) 1 calc R U P A 1
C50 C 0.3637(8) 0.4918(7) 0.7528(6) 0.0283(17) Uani 0.639(5) 1 d D U P A 1
H50 H 0.303514 0.498215 0.761533 0.034 Uiso 0.639(5) 1 calc R U P A 1
C51 C 0.1622(10) 0.4251(7) 0.5913(7) 0.0291(17) Uani 0.639(5) 1 d D U P A 1
C52 C 0.1797(9) 0.5228(7) 0.6275(7) 0.0319(17) Uani 0.639(5) 1 d D U P A 1
H52 H 0.243791 0.558055 0.648111 0.038 Uiso 0.639(5) 1 calc R U P A 1
C53 C 0.1055(9) 0.5686(9) 0.6336(10) 0.037(2) Uani 0.639(5) 1 d D U P A 1
H53 H 0.117409 0.634612 0.657614 0.044 Uiso 0.639(5) 1 calc R U P A 1
C54 C 0.0120(9) 0.5141(8) 0.6031(7) 0.0387(18) Uani 0.639(5) 1 d D U P A 1
H54 H -0.040002 0.544127 0.607497 0.046 Uiso 0.639(5) 1 calc R U P A 1
C55 C -0.0066(9) 0.4182(9) 0.5670(7) 0.0406(19) Uani 0.639(5) 1 d D U P A 1
H55 H -0.070639 0.382794 0.546615 0.049 Uiso 0.639(5) 1 calc R U P A 1
C56 C 0.0690(9) 0.3740(8) 0.5608(8) 0.0346(19) Uani 0.639(5) 1 d D U P A 1
H56 H 0.056525 0.307925 0.535305 0.042 Uiso 0.639(5) 1 calc R U P A 1
I1' I 0.3430(7) 0.1773(7) 0.4565(7) 0.0324(17) Uani 0.361(5) 1 d D U P A 2
Pd1' Pd 0.1626(7) 0.1786(8) 0.4023(7) 0.0305(16) Uani 0.361(5) 1 d D U P A 2
O1' O 0.0139(9) 0.1605(16) 0.3510(17) 0.041(2) Uani 0.361(5) 1 d D U P A 2
S1' S -0.0606(10) 0.0736(12) 0.3201(11) 0.0499(5) Uani 0.361(5) 1 d D U P A 2
O3' O -0.0285(14) 0.0119(13) 0.3576(13) 0.049(3) Uani 0.361(5) 1 d D U P A 2
O5' O -0.1140(15) 0.0346(15) 0.2313(11) 0.062(4) Uani 0.361(5) 1 d D U P A 2
C1' C -0.1448(13) 0.1284(13) 0.3713(15) 0.0627(17) Uani 0.361(5) 1 d D U P A 2
F1' F -0.0996(11) 0.1741(12) 0.4543(11) 0.0795(19) Uani 0.361(5) 1 d D U P A 2
F3' F -0.2202(11) 0.0656(12) 0.3564(14) 0.084(2) Uani 0.361(5) 1 d D U P A 2
F5' F -0.1796(11) 0.1860(11) 0.3372(14) 0.0767(17) Uani 0.361(5) 1 d D U P A 2
N1' N 0.1619(17) 0.1931(14) 0.5227(9) 0.030(3) Uani 0.361(5) 1 d D U P A 2
C3' C 0.224(2) 0.2612(13) 0.5941(10) 0.028(3) Uani 0.361(5) 1 d D U P A 2
C4' C 0.120(3) 0.1288(15) 0.5463(13) 0.032(4) Uani 0.361(5) 1 d D U P A 2
H4' H 0.075856 0.071769 0.508771 0.038 Uiso 0.361(5) 1 calc R U P A 2
C5' C 0.154(3) 0.1607(17) 0.6332(14) 0.033(4) Uani 0.361(5) 1 d D U P A 2
H5' H 0.135994 0.130988 0.666690 0.039 Uiso 0.361(5) 1 calc R U P A 2
N3' N 0.218(2) 0.2439(17) 0.6624(10) 0.029(3) Uani 0.361(5) 1 d D U P A 2
C9' C 0.2635(16) 0.303(2) 0.7527(11) 0.0301(12) Uani 0.361(5) 1 d D U P A 2
C10' C 0.3551(16) 0.2963(17) 0.7928(13) 0.036(3) Uani 0.361(5) 1 d D U P A 2
C12' C 0.3504(16) 0.4219(16) 0.9179(13) 0.034(3) Uani 0.361(5) 1 d D U P A 2
H12' H 0.381923 0.466039 0.974570 0.041 Uiso 0.361(5) 1 calc R U P A 2
C11' C 0.3989(17) 0.3599(17) 0.8780(13) 0.039(4) Uani 0.361(5) 1 d D U P A 2
H11' H 0.462159 0.359914 0.907926 0.047 Uiso 0.361(5) 1 calc R U P A 2
C13' C 0.2584(16) 0.4218(16) 0.8783(13) 0.032(3) Uani 0.361(5) 1 d D U P A 2
H13' H 0.226458 0.464668 0.908277 0.039 Uiso 0.361(5) 1 calc R U P A 2
C16' C 0.043(2) 0.292(3) 0.778(2) 0.051(3) Uani 0.361(5) 1 d D U P A 2
H16D H -0.025253 0.288680 0.751180 0.077 Uiso 0.361(5) 1 calc R U P A 2
H16E H 0.055953 0.229912 0.758258 0.077 Uiso 0.361(5) 1 calc R U P A 2
H16F H 0.058196 0.318696 0.839570 0.077 Uiso 0.361(5) 1 calc R U P A 2
C15' C 0.1057(16) 0.356(2) 0.7521(17) 0.038(3) Uani 0.361(5) 1 d D U P A 2
H15' H 0.091890 0.325290 0.689166 0.045 Uiso 0.361(5) 1 calc R U P A 2
C14' C 0.2099(16) 0.360(2) 0.7941(14) 0.032(3) Uani 0.361(5) 1 d D U P A 2
C17' C 0.079(2) 0.451(2) 0.773(2) 0.042(3) Uani 0.361(5) 1 d D U P A 2
H17D H 0.011062 0.442707 0.743828 0.063 Uiso 0.361(5) 1 calc R U P A 2
H17E H 0.092167 0.482313 0.834788 0.063 Uiso 0.361(5) 1 calc R U P A 2
H17F H 0.118123 0.489099 0.754919 0.063 Uiso 0.361(5) 1 calc R U P A 2
C18' C 0.4034(16) 0.2206(15) 0.7478(15) 0.045(3) Uani 0.361(5) 1 d D U P A 2
H18' H 0.374289 0.199666 0.684983 0.054 Uiso 0.361(5) 1 calc R U P A 2
C19' C 0.5115(17) 0.253(2) 0.7714(18) 0.046(5) Uani 0.361(5) 1 d D U P A 2
H19D H 0.537761 0.201822 0.740677 0.069 Uiso 0.361(5) 1 calc R U P A 2
H19E H 0.525290 0.305532 0.756008 0.069 Uiso 0.361(5) 1 calc R U P A 2
H19F H 0.541136 0.272783 0.832701 0.069 Uiso 0.361(5) 1 calc R U P A 2
C20' C 0.3827(19) 0.1361(16) 0.7713(19) 0.058(3) Uani 0.361(5) 1 d D U P A 2
H20D H 0.313175 0.114608 0.756337 0.087 Uiso 0.361(5) 1 calc R U P A 2
H20E H 0.409202 0.085486 0.739910 0.087 Uiso 0.361(5) 1 calc R U P A 2
H20F H 0.412837 0.155184 0.832486 0.087 Uiso 0.361(5) 1 calc R U P A 2
P1' P 0.1698(12) 0.1692(11) 0.2739(8) 0.028(3) Uani 0.361(5) 1 d D U P A 2
C33' C 0.139(2) 0.0475(13) 0.2032(13) 0.030(3) Uani 0.361(5) 1 d D U P A 2
C34' C 0.101(2) 0.0184(15) 0.1146(13) 0.029(4) Uani 0.361(5) 1 d D U P A 2
H34' H 0.088268 0.062143 0.090373 0.035 Uiso 0.361(5) 1 calc R U P A 2
C35' C 0.082(2) -0.0762(15) 0.0635(13) 0.033(4) Uani 0.361(5) 1 d D U P A 2
H35' H 0.059308 -0.096921 0.003464 0.040 Uiso 0.361(5) 1 calc R U P A 2
C36' C 0.096(2) -0.1407(15) 0.0993(14) 0.036(4) Uani 0.361(5) 1 d D U P A 2
H36' H 0.082287 -0.205057 0.063558 0.043 Uiso 0.361(5) 1 calc R U P A 2
C37' C 0.129(3) -0.1118(16) 0.1863(14) 0.038(4) Uani 0.361(5) 1 d D U P A 2
H37' H 0.136909 -0.156342 0.210400 0.045 Uiso 0.361(5) 1 calc R U P A 2
C38' C 0.152(3) -0.0177(16) 0.2386(15) 0.035(4) Uani 0.361(5) 1 d D U P A 2
H38' H 0.175429 0.002326 0.298583 0.042 Uiso 0.361(5) 1 calc R U P A 2
C39' C 0.0932(18) 0.2331(18) 0.230(2) 0.031(3) Uani 0.361(5) 1 d D U P A 2
C40' C -0.0017(17) 0.191(2) 0.176(2) 0.033(4) Uani 0.361(5) 1 d D U P A 2
H40' H -0.026802 0.126824 0.161185 0.039 Uiso 0.361(5) 1 calc R U P A 2
C41' C -0.0586(16) 0.2427(19) 0.144(2) 0.032(4) Uani 0.361(5) 1 d D U P A 2
H41' H -0.124050 0.215182 0.111392 0.039 Uiso 0.361(5) 1 calc R U P A 2
C42' C -0.0213(16) 0.3338(19) 0.161(2) 0.033(4) Uani 0.361(5) 1 d D U P A 2
H42' H -0.060252 0.367703 0.136803 0.039 Uiso 0.361(5) 1 calc R U P A 2
C43' C 0.0727(16) 0.3754(18) 0.211(2) 0.032(3) Uani 0.361(5) 1 d D U P A 2
H43' H 0.096438 0.439879 0.227658 0.038 Uiso 0.361(5) 1 calc R U P A 2
C44' C 0.1326(17) 0.3229(18) 0.239(2) 0.030(2) Uani 0.361(5) 1 d D U P A 2
H44' H 0.199989 0.347434 0.263039 0.036 Uiso 0.361(5) 1 calc R U P A 2
Pd2' Pd 0.3116(9) 0.3383(6) 0.4662(6) 0.0190(10) Uani 0.361(5) 1 d D U P A 2
O2' O 0.2931(14) 0.4746(9) 0.4827(12) 0.040(3) Uani 0.361(5) 1 d D U P A 2
S2' S 0.3292(11) 0.5370(8) 0.4507(8) 0.0435(9) Uani 0.361(5) 1 d D U P A 2
O4' O 0.4329(13) 0.555(2) 0.472(2) 0.056(5) Uani 0.361(5) 1 d D U P A 2
O6' O 0.2802(14) 0.5120(14) 0.3619(10) 0.057(4) Uani 0.361(5) 1 d D U P A 2
C2' C 0.3040(16) 0.6441(12) 0.5093(17) 0.059(3) Uani 0.361(5) 1 d D U P A 2
F2' F 0.3465(14) 0.6691(11) 0.5930(11) 0.063(4) Uani 0.361(5) 1 d D U P A 2
F4' F 0.3286(16) 0.7078(10) 0.4826(13) 0.087(4) Uani 0.361(5) 1 d D U P A 2
F6' F 0.2091(12) 0.6377(13) 0.4965(13) 0.081(4) Uani 0.361(5) 1 d D U P A 2
N2' N 0.3368(18) 0.3030(14) 0.3496(11) 0.022(3) Uani 0.361(5) 1 d D U P A 2
C6' C 0.2873(17) 0.2250(18) 0.2809(13) 0.023(3) Uani 0.361(5) 1 d D U P A 2
C7' C 0.415(2) 0.339(2) 0.3328(18) 0.023(4) Uani 0.361(5) 1 d D U P A 2
H7' H 0.463433 0.392958 0.371220 0.028 Uiso 0.361(5) 1 calc R U P A 2
C8' C 0.410(2) 0.286(2) 0.2523(17) 0.025(3) Uani 0.361(5) 1 d D U P A 2
H8' H 0.453424 0.295938 0.223643 0.030 Uiso 0.361(5) 1 calc R U P A 2
N4' N 0.331(2) 0.2135(18) 0.2196(14) 0.025(3) Uani 0.361(5) 1 d D U P A 2
C21' C 0.309(2) 0.1377(16) 0.1358(12) 0.029(3) Uani 0.361(5) 1 d D U P A 2
C22' C 0.263(3) 0.1542(19) 0.0653(15) 0.030(3) Uani 0.361(5) 1 d D U P A 2
C23' C 0.245(3) 0.082(2) -0.0140(15) 0.034(4) Uani 0.361(5) 1 d D U P A 2
H23' H 0.211719 0.088987 -0.063898 0.041 Uiso 0.361(5) 1 calc R U P A 2
C24' C 0.273(2) 0.000(2) -0.0212(14) 0.038(4) Uani 0.361(5) 1 d D U P A 2
H24' H 0.262228 -0.047911 -0.075994 0.045 Uiso 0.361(5) 1 calc R U P A 2
C25' C 0.318(2) -0.0144(18) 0.0491(14) 0.037(4) Uani 0.361(5) 1 d D U P A 2
H25' H 0.334163 -0.072518 0.042431 0.044 Uiso 0.361(5) 1 calc R U P A 2
C27' C 0.3901(19) 0.0415(17) 0.2108(14) 0.039(3) Uani 0.361(5) 1 d D U P A 2
H27' H 0.359496 0.070981 0.254958 0.046 Uiso 0.361(5) 1 calc R U P A 2
C26' C 0.339(2) 0.0556(17) 0.1316(13) 0.035(3) Uani 0.361(5) 1 d D U P A 2
C28' C 0.381(3) -0.0609(17) 0.197(2) 0.049(3) Uani 0.361(5) 1 d D U P A 2
H28D H 0.415326 -0.064712 0.250367 0.073 Uiso 0.361(5) 1 calc R U P A 2
H28E H 0.313030 -0.091044 0.179272 0.073 Uiso 0.361(5) 1 calc R U P A 2
H28F H 0.408972 -0.092330 0.153072 0.073 Uiso 0.361(5) 1 calc R U P A 2
C29' C 0.498(2) 0.092(3) 0.247(3) 0.052(7) Uani 0.361(5) 1 d D U P A 2
H29D H 0.528863 0.081983 0.297645 0.078 Uiso 0.361(5) 1 calc R U P A 2
H29E H 0.529107 0.067010 0.203871 0.078 Uiso 0.361(5) 1 calc R U P A 2
H29F H 0.502872 0.158795 0.261858 0.078 Uiso 0.361(5) 1 calc R U P A 2
C30' C 0.232(2) 0.243(2) 0.069(2) 0.030(3) Uani 0.361(5) 1 d D U P A 2
H30' H 0.253580 0.289207 0.129157 0.036 Uiso 0.361(5) 1 calc R U P A 2
C31' C 0.124(2) 0.230(3) 0.032(3) 0.035(3) Uani 0.361(5) 1 d D U P A 2
H31D H 0.108148 0.290083 0.036105 0.053 Uiso 0.361(5) 1 calc R U P A 2
H31E H 0.101485 0.185975 -0.027625 0.053 Uiso 0.361(5) 1 calc R U P A 2
H31F H 0.091550 0.205863 0.064327 0.053 Uiso 0.361(5) 1 calc R U P A 2
C32' C 0.279(2) 0.285(3) 0.018(3) 0.035(3) Uani 0.361(5) 1 d D U P A 2
H32D H 0.258317 0.342066 0.020644 0.052 Uiso 0.361(5) 1 calc R U P A 2
H32E H 0.349085 0.298133 0.042928 0.052 Uiso 0.361(5) 1 calc R U P A 2
H32F H 0.259721 0.239624 -0.041123 0.052 Uiso 0.361(5) 1 calc R U P A 2
P2' P 0.2859(7) 0.3674(7) 0.5927(6) 0.0220(18) Uani 0.361(5) 1 d D U P A 2
C45' C 0.3993(12) 0.4207(12) 0.6772(9) 0.026(3) Uani 0.361(5) 1 d D U P A 2
C46' C 0.4842(12) 0.4088(14) 0.6567(11) 0.028(3) Uani 0.361(5) 1 d D U P A 2
H46' H 0.480333 0.372403 0.599748 0.033 Uiso 0.361(5) 1 calc R U P A 2
C47' C 0.5732(13) 0.4494(13) 0.7180(10) 0.032(3) Uani 0.361(5) 1 d D U P A 2
H47' H 0.630283 0.439567 0.704096 0.038 Uiso 0.361(5) 1 calc R U P A 2
C48' C 0.5778(15) 0.5053(13) 0.8011(10) 0.034(3) Uani 0.361(5) 1 d D U P A 2
H48' H 0.638732 0.534198 0.843538 0.040 Uiso 0.361(5) 1 calc R U P A 2
C49' C 0.4948(14) 0.5192(13) 0.8223(10) 0.034(3) Uani 0.361(5) 1 d D U P A 2
H49' H 0.499201 0.558172 0.878749 0.041 Uiso 0.361(5) 1 calc R U P A 2
C50' C 0.4054(13) 0.4762(12) 0.7611(9) 0.031(3) Uani 0.361(5) 1 d D U P A 2
H50' H 0.348539 0.484185 0.775824 0.037 Uiso 0.361(5) 1 calc R U P A 2
C51' C 0.2009(14) 0.4418(10) 0.6094(12) 0.028(3) Uani 0.361(5) 1 d D U P A 2
C52' C 0.2354(14) 0.5385(10) 0.6574(12) 0.034(3) Uani 0.361(5) 1 d D U P A 2
H52' H 0.302562 0.563488 0.683475 0.041 Uiso 0.361(5) 1 calc R U P A 2
C53' C 0.1719(14) 0.5974(12) 0.6670(12) 0.038(3) Uani 0.361(5) 1 d D U P A 2
H53' H 0.194137 0.662699 0.699041 0.046 Uiso 0.361(5) 1 calc R U P A 2
C54' C 0.0736(15) 0.5567(14) 0.6274(15) 0.035(3) Uani 0.361(5) 1 d D U P A 2
H54' H 0.028631 0.595371 0.634015 0.042 Uiso 0.361(5) 1 calc R U P A 2
C55' C 0.0400(14) 0.4632(13) 0.5797(12) 0.038(3) Uani 0.361(5) 1 d D U P A 2
H55' H -0.027009 0.437937 0.552401 0.046 Uiso 0.361(5) 1 calc R U P A 2
C56' C 0.1046(14) 0.4056(14) 0.5715(13) 0.037(3) Uani 0.361(5) 1 d D U P A 2
H56' H 0.081614 0.340419 0.539347 0.045 Uiso 0.361(5) 1 calc R U P A 2
C1S C 0.5390(9) 1.1854(9) 1.0717(7) 0.0549(19) Uani 0.6925(19) 1 d D U P B 1
H1S H 0.487515 1.144338 1.072262 0.066 Uiso 0.6925(19) 1 calc R U P B 1
C2S C 0.6234(8) 1.2243(8) 1.1398(8) 0.0505(19) Uani 0.6925(19) 1 d D U P B 1
H2S H 0.629110 1.208980 1.187435 0.061 Uiso 0.6925(19) 1 calc R U P B 1
C3S C 0.6990(7) 1.2841(7) 1.1410(7) 0.0491(17) Uani 0.6925(19) 1 d D U P B 1
H3S H 0.756257 1.310381 1.188251 0.059 Uiso 0.6925(19) 1 calc R U P B 1
C4S C 0.6879(8) 1.3040(8) 1.0707(6) 0.0475(17) Uani 0.6925(19) 1 d D U P B 1
H4S H 0.739770 1.344318 1.069749 0.057 Uiso 0.6925(19) 1 calc R U P B 1
C5S C 0.6071(7) 1.2694(8) 1.0028(7) 0.0535(18) Uani 0.6925(19) 1 d D U P B 1
H5S H 0.601696 1.286369 0.956044 0.064 Uiso 0.6925(19) 1 calc R U P B 1
C6S C 0.5322(8) 1.2085(8) 1.0029(7) 0.0549(18) Uani 0.6925(19) 1 d D U P B 1
H6S H 0.475551 1.182198 0.955034 0.066 Uiso 0.6925(19) 1 calc R U P B 1
Ag1 Ag 0.500000 1.000000 1.000000 0.0494(8) Uani 0.3075(19) 2 d S . P C 2
S1T S 0.5995(4) 1.2230(4) 1.1025(4) 0.0344(11) Uani 0.3075(19) 1 d D U P C 2
O1T O 0.5279(8) 1.1536(8) 1.0292(8) 0.044(3) Uani 0.3075(19) 1 d D U P C 2
O2T O 0.6792(8) 1.1917(9) 1.1395(8) 0.042(2) Uani 0.3075(19) 1 d D U P C 2
O3T O 0.5666(9) 1.2907(8) 1.1604(8) 0.039(2) Uani 0.3075(19) 1 d D U P C 2
C1T C 0.6565(8) 1.2948(9) 1.0531(7) 0.0385(17) Uani 0.3075(19) 1 d D U P C 2
F1T F 0.7228(8) 1.3613(7) 1.1159(7) 0.040(2) Uani 0.3075(19) 1 d D U P C 2
F2T F 0.5880(8) 1.3261(8) 1.0171(7) 0.0446(19) Uani 0.3075(19) 1 d D U P C 2
F3T F 0.6919(9) 1.2380(8) 1.0009(7) 0.044(2) Uani 0.3075(19) 1 d D U P C 2
S1Z S 0.2046(6) 0.5914(6) 1.0797(5) 0.082(2) Uiso 0.316(2) 1 d D U P D 1
O1Z O 0.2941(9) 0.5724(12) 1.0714(11) 0.068(3) Uiso 0.316(2) 1 d D U P D 1
O2Z O 0.1973(13) 0.6854(8) 1.1089(11) 0.068(3) Uiso 0.316(2) 1 d D U P D 1
O3Z O 0.1199(10) 0.5208(11) 1.0264(9) 0.068(3) Uiso 0.316(2) 1 d D U P D 1
C1Z C 0.2071(8) 0.5699(8) 1.1825(11) 0.053(5) Uiso 0.316(2) 1 d D U P D 1
F1Z F 0.2272(12) 0.4890(9) 1.1638(10) 0.082(3) Uiso 0.316(2) 1 d D U P D 1
F2Z F 0.2723(11) 0.6397(10) 1.2400(8) 0.082(3) Uiso 0.316(2) 1 d D U P D 1
F3Z F 0.1193(10) 0.5705(12) 1.1810(10) 0.082(3) Uiso 0.316(2) 1 d D U P D 1
S1Y S 0.1342(8) 0.5174(7) 1.0835(7) 0.067(3) Uiso 0.223(2) 1 d D U P E 2
O1Y O 0.1090(19) 0.4540(13) 0.9980(10) 0.086(5) Uiso 0.223(2) 1 d D U P E 2
O2Y O 0.0567(14) 0.5347(16) 1.1162(16) 0.086(5) Uiso 0.223(2) 1 d D U P E 2
O3Y O 0.2209(13) 0.5192(17) 1.1415(14) 0.086(5) Uiso 0.223(2) 1 d D U P E 2
C1Y C 0.1652(12) 0.6351(14) 1.0747(11) 0.043(5) Uiso 0.223(2) 1 d D U P E 2
F1Y F 0.172(2) 0.6130(16) 0.9997(13) 0.103(5) Uiso 0.223(2) 1 d D U P E 2
F2Y F 0.0904(16) 0.6690(14) 1.0836(18) 0.103(5) Uiso 0.223(2) 1 d D U P E 2
F3Y F 0.2431(15) 0.6786(14) 1.1378(15) 0.103(5) Uiso 0.223(2) 1 d D U P E 2
C1N C 0.198(6) 0.590(4) 1.164(6) 0.069(8) Uiso 0.122(3) 1 d D U P F 3
O1N O 0.250(3) 0.669(3) 1.189(3) 0.045(7) Uiso 0.122(3) 1 d D U P F 3
C1P C 0.192(4) 0.482(2) 1.067(3) 0.073(8) Uiso 0.179(3) 1 d D U P G 4
O1P O 0.2409(14) 0.5627(13) 1.1203(13) 0.018(4) Uiso 0.179(3) 1 d D U P G 4
C1Q C 0.124(4) 0.562(4) 1.057(4) 0.057(8) Uiso 0.160(3) 1 d D U P H 5
O1Q O 0.123(3) 0.612(3) 1.016(3) 0.062(8) Uiso 0.160(3) 1 d D U P H 5
C1M C 0.311(3) 0.860(2) 0.377(2) 0.088(7) Uiso 0.398(3) 1 d D U P I 1
O1M O 0.2858(16) 0.9163(15) 0.4317(14) 0.088(5) Uiso 0.398(3) 1 d D U P I 1
S1V S 0.355(2) 0.8930(19) 0.4144(17) 0.109(6) Uiso 0.122(2) 1 d D U P J 2
O1V O 0.293(3) 0.905(4) 0.346(2) 0.099(7) Uiso 0.122(2) 1 d D U P J 2
O2V O 0.438(2) 0.965(3) 0.467(3) 0.099(7) Uiso 0.122(2) 1 d D U P J 2
O3V O 0.362(4) 0.801(2) 0.404(3) 0.099(7) Uiso 0.122(2) 1 d D U P J 2
C1V C 0.277(2) 0.917(2) 0.491(2) 0.111(8) Uiso 0.122(2) 1 d D U P J 2
F1V F 0.295(4) 1.007(2) 0.525(3) 0.103(7) Uiso 0.122(2) 1 d D U P J 2
F2V F 0.1909(19) 0.878(4) 0.440(3) 0.103(7) Uiso 0.122(2) 1 d D U P J 2
F3V F 0.313(3) 0.880(3) 0.542(2) 0.103(7) Uiso 0.122(2) 1 d D U P J 2
C1L C 0.323(3) 0.946(4) 0.520(3) 0.113(9) Uiso 0.294(3) 1 d D U P K 3
O1L O 0.245(3) 0.961(3) 0.484(3) 0.123(9) Uiso 0.294(3) 1 d D U P K 3
S1W S 0.3901(13) 0.9274(13) 0.4586(12) 0.110(5) Uiso 0.185(2) 1 d D U P L 4
O1W O 0.386(2) 0.973(2) 0.5420(13) 0.098(6) Uiso 0.185(2) 1 d D U P L 4
O2W O 0.400(2) 0.982(2) 0.412(2) 0.098(6) Uiso 0.185(2) 1 d D U P L 4
O3W O 0.429(2) 0.8472(19) 0.440(2) 0.098(6) Uiso 0.185(2) 1 d D U P L 4
C1W C 0.2536(18) 0.8664(17) 0.4004(16) 0.110(7) Uiso 0.185(2) 1 d D U P L 4
F1W F 0.252(2) 0.821(2) 0.3232(14) 0.120(6) Uiso 0.185(2) 1 d D U P L 4
F2W F 0.237(2) 0.815(2) 0.439(2) 0.120(6) Uiso 0.185(2) 1 d D U P L 4
F3W F 0.2121(17) 0.936(2) 0.413(2) 0.120(6) Uiso 0.185(2) 1 d D U P L 4
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd1 I1 Pd2 65.65(17) . . ?
N1 Pd1 O1 93.5(5) . . ?
N1 Pd1 P1 176.4(4) . . ?
O1 Pd1 P1 87.9(4) . . ?
N1 Pd1 I1 84.9(4) . . ?
O1 Pd1 I1 178.0(4) . . ?
P1 Pd1 I1 93.7(3) . . ?
N1 Pd1 Pd2 92.1(3) . . ?
O1 Pd1 Pd2 123.8(4) . . ?
P1 Pd1 Pd2 84.3(3) . . ?
I1 Pd1 Pd2 57.45(16) . . ?
S1 O1 Pd1 128.4(8) . . ?
O3 S1 O5 116.1(9) . . ?
O3 S1 O1 115.3(9) . . ?
O5 S1 O1 113.4(9) . . ?
O3 S1 C1 105.6(9) . . ?
O5 S1 C1 104.9(9) . . ?
O1 S1 C1 99.1(7) . . ?
F3 C1 F5 107.1(13) . . ?
F3 C1 F1 109.7(13) . . ?
F5 C1 F1 109.0(11) . . ?
F3 C1 S1 110.4(9) . . ?
F5 C1 S1 110.3(11) . . ?
F1 C1 S1 110.2(11) . . ?
C3 N1 C4 107.6(8) . . ?
C3 N1 Pd1 123.8(7) . . ?
C4 N1 Pd1 127.9(8) . . ?
N1 C3 N3 109.6(8) . . ?
N1 C3 P2 120.1(7) . . ?
N3 C3 P2 129.9(8) . . ?
N1 C4 C5 108.2(9) . . ?
N1 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
C4 C5 N3 107.4(9) . . ?
C4 C5 H5 126.3 . . ?
N3 C5 H5 126.3 . . ?
C3 N3 C5 107.1(8) . . ?
C3 N3 C9 128.4(10) . . ?
C5 N3 C9 124.3(10) . . ?
C10 C9 C14 123.8(9) . . ?
C10 C9 N3 117.8(10) . . ?
C14 C9 N3 118.4(10) . . ?
C9 C10 C11 116.8(9) . . ?
C9 C10 C18 121.6(9) . . ?
C11 C10 C18 121.4(9) . . ?
C13 C12 C11 120.8(10) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C11 C10 121.1(10) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C12 C13 C14 120.9(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 C17 113.3(10) . . ?
C14 C15 C16 108.3(10) . . ?
C17 C15 C16 111.1(10) . . ?
C14 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C9 C14 C13 116.4(10) . . ?
C9 C14 C15 122.6(10) . . ?
C13 C14 C15 120.8(10) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C10 114.7(10) . . ?
C19 C18 C20 109.1(11) . . ?
C10 C18 C20 109.0(11) . . ?
C19 C18 H18 107.9 . . ?
C10 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 P1 C6 112.2(7) . . ?
C33 P1 C39 108.4(7) . . ?
C6 P1 C39 102.4(7) . . ?
C33 P1 Pd1 109.5(5) . . ?
C6 P1 Pd1 111.5(5) . . ?
C39 P1 Pd1 112.7(7) . . ?
C38 C33 C34 120.7(9) . . ?
C38 C33 P1 118.8(8) . . ?
C34 C33 P1 120.4(9) . . ?
C35 C34 C33 118.4(10) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.3(9) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(11) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.5(10) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
C44 C39 C40 120.0(10) . . ?
C44 C39 P1 120.2(9) . . ?
C40 C39 P1 119.0(9) . . ?
C41 C40 C39 118.6(11) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C40 120.8(10) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.5(10) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.9(11) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 119.3(10) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
N2 Pd2 O2 96.0(4) . . ?
N2 Pd2 P2 176.2(4) . . ?
O2 Pd2 P2 86.9(3) . . ?
N2 Pd2 I1 83.8(4) . . ?
O2 Pd2 I1 177.7(4) . . ?
P2 Pd2 I1 93.5(3) . . ?
N2 Pd2 Pd1 91.6(3) . . ?
O2 Pd2 Pd1 125.4(4) . . ?
P2 Pd2 Pd1 84.7(2) . . ?
I1 Pd2 Pd1 56.90(15) . . ?
S2 O2 Pd2 126.6(6) . . ?
O2 S2 O6 111.8(7) . . ?
O2 S2 O4 115.2(7) . . ?
O6 S2 O4 114.9(8) . . ?
O2 S2 C2 105.7(7) . . ?
O6 S2 C2 104.0(8) . . ?
O4 S2 C2 103.7(9) . . ?
F6 C2 F4 108.9(10) . . ?
F6 C2 F2 108.2(12) . . ?
F4 C2 F2 110.0(12) . . ?
F6 C2 S2 111.1(10) . . ?
F4 C2 S2 109.6(11) . . ?
F2 C2 S2 109.0(9) . . ?
C6 N2 C7 107.0(7) . . ?
C6 N2 Pd2 123.1(7) . . ?
C7 N2 Pd2 128.1(8) . . ?
N2 C6 N4 109.8(7) . . ?
N2 C6 P1 119.5(7) . . ?
N4 C6 P1 130.4(8) . . ?
C8 C7 N2 108.7(8) . . ?
C8 C7 H7 125.6 . . ?
N2 C7 H7 125.6 . . ?
C7 C8 N4 107.8(9) . . ?
C7 C8 H8 126.1 . . ?
N4 C8 H8 126.1 . . ?
C6 N4 C8 106.6(8) . . ?
C6 N4 C21 129.4(10) . . ?
C8 N4 C21 123.6(10) . . ?
C22 C21 C26 123.4(9) . . ?
C22 C21 N4 119.1(10) . . ?
C26 C21 N4 117.5(10) . . ?
C21 C22 C23 117.0(10) . . ?
C21 C22 C30 123.9(10) . . ?
C23 C22 C30 119.0(10) . . ?
C24 C23 C22 121.0(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.6(10) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.9(10) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C26 C27 C28 112.5(10) . . ?
C26 C27 C29 108.9(11) . . ?
C28 C27 C29 108.7(10) . . ?
C26 C27 H27 108.9 . . ?
C28 C27 H27 108.9 . . ?
C29 C27 H27 108.9 . . ?
C21 C26 C25 116.9(9) . . ?
C21 C26 C27 123.1(9) . . ?
C25 C26 C27 119.9(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C31 113.1(10) . . ?
C22 C30 C32 109.4(10) . . ?
C31 C30 C32 110.3(9) . . ?
C22 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 P2 C51 110.9(6) . . ?
C45 P2 C3 111.4(6) . . ?
C51 P2 C3 102.1(7) . . ?
C45 P2 Pd2 107.3(4) . . ?
C51 P2 Pd2 113.8(5) . . ?
C3 P2 Pd2 111.3(5) . . ?
C46 C45 C50 119.9(9) . . ?
C46 C45 P2 117.6(7) . . ?
C50 C45 P2 122.5(9) . . ?
C47 C46 C45 120.3(10) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.5(11) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.3(10) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.4(9) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 119.3(10) . . ?
C49 C50 H50 120.3 . . ?
C45 C50 H50 120.3 . . ?
C56 C51 C52 119.3(10) . . ?
C56 C51 P2 120.6(7) . . ?
C52 C51 P2 120.1(10) . . ?
C53 C52 C51 121.3(12) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 117.6(12) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
C55 C54 C53 121.9(11) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.4(12) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 120.5(11) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
Pd2' I1' Pd1' 65.9(3) . . ?
N1' Pd1' O1' 95.9(9) . . ?
N1' Pd1' P1' 177.0(7) . . ?
O1' Pd1' P1' 86.1(8) . . ?
N1' Pd1' I1' 85.2(7) . . ?
O1' Pd1' I1' 172.5(8) . . ?
P1' Pd1' I1' 93.0(5) . . ?
N1' Pd1' Pd2' 93.1(5) . . ?
O1' Pd1' Pd2' 130.3(8) . . ?
P1' Pd1' Pd2' 84.0(4) . . ?
I1' Pd1' Pd2' 56.9(3) . . ?
S1' O1' Pd1' 127.0(14) . . ?
O3' S1' O5' 118.1(15) . . ?
O3' S1' O1' 112.1(14) . . ?
O5' S1' O1' 115.8(15) . . ?
O3' S1' C1' 107.5(13) . . ?
O5' S1' C1' 103.8(13) . . ?
O1' S1' C1' 96.3(11) . . ?
F3' C1' F1' 111.1(19) . . ?
F3' C1' F5' 105.0(18) . . ?
F1' C1' F5' 110.9(16) . . ?
F3' C1' S1' 110.4(14) . . ?
F1' C1' S1' 108.9(14) . . ?
F5' C1' S1' 110.4(16) . . ?
C3' N1' C4' 107.2(12) . . ?
C3' N1' Pd1' 122.4(11) . . ?
C4' N1' Pd1' 128.6(12) . . ?
N1' C3' N3' 109.0(11) . . ?
N1' C3' P2' 121.4(11) . . ?
N3' C3' P2' 128.6(12) . . ?
C5' C4' N1' 108.7(13) . . ?
C5' C4' H4' 125.7 . . ?
N1' C4' H4' 125.7 . . ?
C4' C5' N3' 106.8(13) . . ?
C4' C5' H5' 126.6 . . ?
N3' C5' H5' 126.6 . . ?
C3' N3' C5' 108.3(12) . . ?
C3' N3' C9' 128.6(16) . . ?
C5' N3' C9' 123.0(16) . . ?
C10' C9' C14' 124.1(13) . . ?
C10' C9' N3' 118.5(16) . . ?
C14' C9' N3' 117.3(16) . . ?
C9' C10' C11' 116.2(14) . . ?
C9' C10' C18' 121.7(14) . . ?
C11' C10' C18' 122.0(14) . . ?
C13' C12' C11' 121.7(15) . . ?
C13' C12' H12' 119.2 . . ?
C11' C12' H12' 119.2 . . ?
C12' C11' C10' 120.2(15) . . ?
C12' C11' H11' 119.9 . . ?
C10' C11' H11' 119.9 . . ?
C12' C13' C14' 121.2(15) . . ?
C12' C13' H13' 119.4 . . ?
C14' C13' H13' 119.4 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14' C15' C17' 114.4(16) . . ?
C14' C15' C16' 107.7(16) . . ?
C17' C15' C16' 110.7(16) . . ?
C14' C15' H15' 107.9 . . ?
C17' C15' H15' 107.9 . . ?
C16' C15' H15' 107.9 . . ?
C9' C14' C13' 116.0(14) . . ?
C9' C14' C15' 123.1(15) . . ?
C13' C14' C15' 121.0(14) . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19' C18' C10' 113.6(15) . . ?
C19' C18' C20' 108.8(17) . . ?
C10' C18' C20' 108.5(17) . . ?
C19' C18' H18' 108.6 . . ?
C10' C18' H18' 108.6 . . ?
C20' C18' H18' 108.6 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C33' P1' C39' 110.9(11) . . ?
C33' P1' C6' 111.1(12) . . ?
C39' P1' C6' 101.6(12) . . ?
C33' P1' Pd1' 107.6(9) . . ?
C39' P1' Pd1' 113.7(13) . . ?
C6' P1' Pd1' 111.9(8) . . ?
C38' C33' C34' 120.5(13) . . ?
C38' C33' P1' 118.3(13) . . ?
C34' C33' P1' 121.2(14) . . ?
C35' C34' C33' 118.3(15) . . ?
C35' C34' H34' 120.9 . . ?
C33' C34' H34' 120.9 . . ?
C34' C35' C36' 120.8(16) . . ?
C34' C35' H35' 119.6 . . ?
C36' C35' H35' 119.6 . . ?
C37' C36' C35' 120.4(15) . . ?
C37' C36' H36' 119.8 . . ?
C35' C36' H36' 119.8 . . ?
C36' C37' C38' 119.9(16) . . ?
C36' C37' H37' 120.0 . . ?
C38' C37' H37' 120.0 . . ?
C37' C38' C33' 120.0(16) . . ?
C37' C38' H38' 120.0 . . ?
C33' C38' H38' 120.0 . . ?
C40' C39' C44' 118.1(15) . . ?
C40' C39' P1' 121.4(14) . . ?
C44' C39' P1' 119.8(14) . . ?
C41' C40' C39' 119.6(16) . . ?
C41' C40' H40' 120.2 . . ?
C39' C40' H40' 120.2 . . ?
C42' C41' C40' 121.0(16) . . ?
C42' C41' H41' 119.5 . . ?
C40' C41' H41' 119.5 . . ?
C41' C42' C43' 119.8(15) . . ?
C41' C42' H42' 120.1 . . ?
C43' C42' H42' 120.1 . . ?
C42' C43' C44' 120.0(16) . . ?
C42' C43' H43' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C43' C44' C39' 119.9(15) . . ?
C43' C44' H44' 120.0 . . ?
C39' C44' H44' 120.0 . . ?
N2' Pd2' O2' 96.6(8) . . ?
N2' Pd2' P2' 176.2(8) . . ?
O2' Pd2' P2' 87.2(6) . . ?
N2' Pd2' I1' 85.8(7) . . ?
O2' Pd2' I1' 176.0(8) . . ?
P2' Pd2' I1' 90.4(4) . . ?
N2' Pd2' Pd1' 92.6(5) . . ?
O2' Pd2' Pd1' 125.7(8) . . ?
P2' Pd2' Pd1' 85.3(4) . . ?
I1' Pd2' Pd1' 57.2(3) . . ?
S2' O2' Pd2' 130.8(11) . . ?
O2' S2' O6' 113.4(13) . . ?
O2' S2' O4' 112.5(15) . . ?
O6' S2' O4' 113.4(14) . . ?
O2' S2' C2' 103.7(10) . . ?
O6' S2' C2' 107.7(13) . . ?
O4' S2' C2' 105.2(15) . . ?
F4' C2' F2' 113.4(19) . . ?
F4' C2' F6' 104.1(17) . . ?
F2' C2' F6' 107.2(18) . . ?
F4' C2' S2' 110.4(16) . . ?
F2' C2' S2' 109.7(14) . . ?
F6' C2' S2' 111.9(15) . . ?
C6' N2' C7' 107.6(11) . . ?
C6' N2' Pd2' 122.7(10) . . ?
C7' N2' Pd2' 128.4(13) . . ?
N2' C6' N4' 108.7(11) . . ?
N2' C6' P1' 119.4(12) . . ?
N4' C6' P1' 130.4(13) . . ?
C8' C7' N2' 108.6(13) . . ?
C8' C7' H7' 125.7 . . ?
N2' C7' H7' 125.7 . . ?
C7' C8' N4' 107.4(13) . . ?
C7' C8' H8' 126.3 . . ?
N4' C8' H8' 126.3 . . ?
C6' N4' C8' 107.7(12) . . ?
C6' N4' C21' 130.3(16) . . ?
C8' N4' C21' 121.8(16) . . ?
C22' C21' C26' 124.3(13) . . ?
C22' C21' N4' 117.4(16) . . ?
C26' C21' N4' 118.1(16) . . ?
C21' C22' C23' 116.6(14) . . ?
C21' C22' C30' 125.1(16) . . ?
C23' C22' C30' 118.3(15) . . ?
C24' C23' C22' 121.0(16) . . ?
C24' C23' H23' 119.5 . . ?
C22' C23' H23' 119.5 . . ?
C25' C24' C23' 120.9(16) . . ?
C25' C24' H24' 119.5 . . ?
C23' C24' H24' 119.5 . . ?
C24' C25' C26' 121.5(15) . . ?
C24' C25' H25' 119.3 . . ?
C26' C25' H25' 119.3 . . ?
C26' C27' C28' 113.8(16) . . ?
C26' C27' C29' 110.9(16) . . ?
C28' C27' C29' 109.8(17) . . ?
C26' C27' H27' 107.3 . . ?
C28' C27' H27' 107.3 . . ?
C29' C27' H27' 107.3 . . ?
C21' C26' C25' 115.6(14) . . ?
C21' C26' C27' 122.4(14) . . ?
C25' C26' C27' 122.0(14) . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C22' C30' C31' 113.6(17) . . ?
C22' C30' C32' 110.0(17) . . ?
C31' C30' C32' 107.5(15) . . ?
C22' C30' H30' 108.5 . . ?
C31' C30' H30' 108.5 . . ?
C32' C30' H30' 108.5 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C45' P2' C51' 110.3(9) . . ?
C45' P2' C3' 112.5(10) . . ?
C51' P2' C3' 102.0(11) . . ?
C45' P2' Pd2' 109.0(7) . . ?
C51' P2' Pd2' 111.9(7) . . ?
C3' P2' Pd2' 111.1(7) . . ?
C46' C45' C50' 119.3(13) . . ?
C46' C45' P2' 118.2(10) . . ?
C50' C45' P2' 122.5(13) . . ?
C47' C46' C45' 121.0(14) . . ?
C47' C46' H46' 119.5 . . ?
C45' C46' H46' 119.5 . . ?
C46' C47' C48' 118.9(17) . . ?
C46' C47' H47' 120.6 . . ?
C48' C47' H47' 120.6 . . ?
C49' C48' C47' 121.1(15) . . ?
C49' C48' H48' 119.5 . . ?
C47' C48' H48' 119.5 . . ?
C48' C49' C50' 119.9(15) . . ?
C48' C49' H49' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C49' C50' C45' 119.9(16) . . ?
C49' C50' H50' 120.1 . . ?
C45' C50' H50' 120.1 . . ?
C56' C51' C52' 120.1(15) . . ?
C56' C51' P2' 120.4(12) . . ?
C52' C51' P2' 119.5(14) . . ?
C53' C52' C51' 120.5(17) . . ?
C53' C52' H52' 119.8 . . ?
C51' C52' H52' 119.8 . . ?
C52' C53' C54' 117.2(17) . . ?
C52' C53' H53' 121.4 . . ?
C54' C53' H53' 121.4 . . ?
C55' C54' C53' 122.4(18) . . ?
C55' C54' H54' 118.8 . . ?
C53' C54' H54' 118.8 . . ?
C54' C55' C56' 119.4(19) . . ?
C54' C55' H55' 120.3 . . ?
C56' C55' H55' 120.3 . . ?
C51' C56' C55' 120.4(17) . . ?
C51' C56' H56' 119.8 . . ?
C55' C56' H56' 119.8 . . ?
C6S C1S C2S 117.8(11) . . ?
C6S C1S H1S 121.1 . . ?
C2S C1S H1S 121.1 . . ?
C3S C2S C1S 122.6(12) . . ?
C3S C2S H2S 118.7 . . ?
C1S C2S H2S 118.7 . . ?
C4S C3S C2S 116.8(10) . . ?
C4S C3S H3S 121.6 . . ?
C2S C3S H3S 121.6 . . ?
C5S C4S C3S 123.5(10) . . ?
C5S C4S H4S 118.2 . . ?
C3S C4S H4S 118.2 . . ?
C4S C5S C6S 118.4(11) . . ?
C4S C5S H5S 120.8 . . ?
C6S C5S H5S 120.8 . . ?
C1S C6S C5S 120.9(10) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?
O1T Ag1 O1T 180.0 . 2_677 ?
O3T S1T O2T 115.9(7) . . ?
O3T S1T O1T 116.7(7) . . ?
O2T S1T O1T 115.7(7) . . ?
O3T S1T C1T 101.7(6) . . ?
O2T S1T C1T 101.7(6) . . ?
O1T S1T C1T 101.2(6) . . ?
S1T O1T Ag1 124.5(9) . . ?
F1T C1T F2T 112.0(10) . . ?
F1T C1T F3T 112.1(10) . . ?
F2T C1T F3T 114.4(10) . . ?
F1T C1T S1T 105.8(9) . . ?
F2T C1T S1T 106.0(9) . . ?
F3T C1T S1T 105.7(9) . . ?
O2Z S1Z O1Z 117.5(8) . . ?
O2Z S1Z O3Z 118.8(8) . . ?
O1Z S1Z O3Z 117.9(8) . . ?
O2Z S1Z C1Z 99.1(7) . . ?
O1Z S1Z C1Z 100.4(7) . . ?
O3Z S1Z C1Z 94.6(7) . . ?
F2Z C1Z F1Z 117.4(11) . . ?
F2Z C1Z F3Z 117.3(11) . . ?
F1Z C1Z F3Z 114.4(10) . . ?
F2Z C1Z S1Z 101.4(11) . . ?
F1Z C1Z S1Z 101.8(11) . . ?
F3Z C1Z S1Z 100.1(11) . . ?
O1Y S1Y O3Y 118.5(9) . . ?
O1Y S1Y O2Y 116.0(9) . . ?
O3Y S1Y O2Y 116.1(9) . . ?
O1Y S1Y C1Y 101.4(9) . . ?
O3Y S1Y C1Y 101.4(9) . . ?
O2Y S1Y C1Y 98.0(8) . . ?
F1Y C1Y F3Y 117.1(12) . . ?
F1Y C1Y F2Y 113.0(12) . . ?
F3Y C1Y F2Y 114.5(12) . . ?
F1Y C1Y S1Y 104.8(12) . . ?
F3Y C1Y S1Y 103.0(12) . . ?
F2Y C1Y S1Y 102.0(12) . . ?
O1V S1V O2V 117.3(10) . . ?
O1V S1V O3V 117.6(10) . . ?
O2V S1V O3V 117.5(10) . . ?
O1V S1V C1V 99.3(10) . . ?
O2V S1V C1V 99.3(10) . . ?
O3V S1V C1V 99.3(10) . . ?
F3V C1V F2V 115.9(13) . . ?
F3V C1V F1V 114.3(12) . . ?
F2V C1V F1V 114.7(12) . . ?
F3V C1V S1V 103.0(13) . . ?
F2V C1V S1V 103.5(13) . . ?
F1V C1V S1V 102.9(13) . . ?
O2W S1W O3W 117.6(10) . . ?
O2W S1W O1W 118.0(10) . . ?
O3W S1W O1W 117.6(10) . . ?
O2W S1W C1W 98.6(9) . . ?
O3W S1W C1W 98.9(9) . . ?
O1W S1W C1W 98.8(9) . . ?
F3W C1W F1W 116.1(12) . . ?
F3W C1W F2W 114.6(12) . . ?
F1W C1W F2W 114.8(12) . . ?
F3W C1W S1W 102.8(12) . . ?
F1W C1W S1W 102.4(12) . . ?
F2W C1W S1W 103.6(13) . . ?
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
I1 Pd1 2.596(5) . ?
I1 Pd2 2.612(6) . ?
Pd1 N1 2.081(8) . ?
Pd1 O1 2.106(8) . ?
Pd1 P1 2.253(6) . ?
Pd1 Pd2 2.823(6) . ?
O1 S1 1.478(8) . ?
S1 O3 1.413(11) . ?
S1 O5 1.427(10) . ?
S1 C1 1.829(12) . ?
C1 F3 1.314(12) . ?
C1 F5 1.326(19) . ?
C1 F1 1.335(18) . ?
N1 C3 1.339(11) . ?
N1 C4 1.368(10) . ?
C3 N3 1.363(10) . ?
C3 P2 1.829(9) . ?
C4 C5 1.369(12) . ?
C4 H4 0.9500 . ?
C5 N3 1.373(11) . ?
C5 H5 0.9500 . ?
N3 C9 1.457(11) . ?
C9 C10 1.387(12) . ?
C9 C14 1.394(12) . ?
C10 C11 1.392(14) . ?
C10 C18 1.533(13) . ?
C12 C13 1.367(15) . ?
C12 C11 1.371(15) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.404(13) . ?
C13 H13 0.9500 . ?
C16 C15 1.552(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C14 1.513(13) . ?
C15 C17 1.534(13) . ?
C15 H15 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.508(14) . ?
C18 C20 1.547(15) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 C33 1.803(9) . ?
P1 C6 1.811(9) . ?
P1 C39 1.814(9) . ?
C33 C38 1.392(12) . ?
C33 C34 1.410(12) . ?
C34 C35 1.386(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.401(12) . ?
C39 C40 1.407(12) . ?
C40 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Pd2 N2 2.099(8) . ?
Pd2 O2 2.151(8) . ?
Pd2 P2 2.267(6) . ?
O2 S2 1.428(8) . ?
S2 O6 1.447(9) . ?
S2 O4 1.449(9) . ?
S2 C2 1.806(14) . ?
C2 F6 1.331(13) . ?
C2 F4 1.335(14) . ?
C2 F2 1.338(18) . ?
N2 C6 1.343(10) . ?
N2 C7 1.376(10) . ?
C6 N4 1.369(10) . ?
C7 C8 1.355(11) . ?
C7 H7 0.9500 . ?
C8 N4 1.380(11) . ?
C8 H8 0.9500 . ?
N4 C21 1.461(10) . ?
C21 C22 1.393(11) . ?
C21 C26 1.393(11) . ?
C22 C23 1.398(11) . ?
C22 C30 1.520(12) . ?
C23 C24 1.387(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(12) . ?
C25 H25 0.9500 . ?
C27 C26 1.523(13) . ?
C27 C28 1.536(14) . ?
C27 C29 1.552(15) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.522(13) . ?
C30 C32 1.532(12) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P2 C45 1.799(10) . ?
P2 C51 1.811(11) . ?
C45 C46 1.401(14) . ?
C45 C50 1.405(11) . ?
C46 C47 1.385(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.379(16) . ?
C51 C52 1.405(13) . ?
C52 C53 1.381(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
I1' Pd2' 2.588(10) . ?
I1' Pd1' 2.596(10) . ?
Pd1' N1' 2.074(12) . ?
Pd1' O1' 2.093(12) . ?
Pd1' P1' 2.268(11) . ?
Pd1' Pd2' 2.820(10) . ?
O1' S1' 1.489(13) . ?
S1' O3' 1.424(14) . ?
S1' O5' 1.433(15) . ?
S1' C1' 1.833(16) . ?
C1' F3' 1.310(16) . ?
C1' F1' 1.33(2) . ?
C1' F5' 1.34(2) . ?
N1' C3' 1.351(15) . ?
N1' C4' 1.377(14) . ?
C3' N3' 1.362(14) . ?
C3' P2' 1.831(12) . ?
C4' C5' 1.371(16) . ?
C4' H4' 0.9500 . ?
C5' N3' 1.372(15) . ?
C5' H5' 0.9500 . ?
N3' C9' 1.461(14) . ?
C9' C10' 1.392(15) . ?
C9' C14' 1.394(15) . ?
C10' C11' 1.409(18) . ?
C10' C18' 1.538(17) . ?
C12' C13' 1.360(18) . ?
C12' C11' 1.372(19) . ?
C12' H12' 0.9500 . ?
C11' H11' 0.9500 . ?
C13' C14' 1.399(16) . ?
C13' H13' 0.9500 . ?
C16' C15' 1.554(17) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C15' C14' 1.513(16) . ?
C15' C17' 1.533(17) . ?
C15' H15' 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.520(18) . ?
C18' C20' 1.561(19) . ?
C18' H18' 1.0000 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
P1' C33' 1.805(13) . ?
P1' C39' 1.811(13) . ?
P1' C6' 1.813(13) . ?
C33' C38' 1.395(16) . ?
C33' C34' 1.408(16) . ?
C34' C35' 1.391(15) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.391(18) . ?
C35' H35' 0.9500 . ?
C36' C37' 1.378(18) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.387(15) . ?
C37' H37' 0.9500 . ?
C38' H38' 0.9500 . ?
C39' C40' 1.406(15) . ?
C39' C44' 1.410(16) . ?
C40' C41' 1.392(16) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.381(17) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.381(17) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.391(16) . ?
C43' H43' 0.9500 . ?
C44' H44' 0.9500 . ?
Pd2' N2' 2.088(11) . ?
Pd2' O2' 2.122(12) . ?
Pd2' P2' 2.271(9) . ?
O2' S2' 1.425(12) . ?
S2' O6' 1.441(14) . ?
S2' O4' 1.450(14) . ?
S2' C2' 1.774(18) . ?
C2' F4' 1.315(18) . ?
C2' F2' 1.35(2) . ?
C2' F6' 1.347(19) . ?
N2' C6' 1.345(14) . ?
N2' C7' 1.378(14) . ?
C6' N4' 1.368(13) . ?
C7' C8' 1.355(15) . ?
C7' H7' 0.9500 . ?
C8' N4' 1.377(14) . ?
C8' H8' 0.9500 . ?
N4' C21' 1.463(13) . ?
C21' C22' 1.392(15) . ?
C21' C26' 1.401(15) . ?
C22' C23' 1.394(15) . ?
C22' C30' 1.517(15) . ?
C23' C24' 1.381(17) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.360(17) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.412(16) . ?
C25' H25' 0.9500 . ?
C27' C26' 1.525(16) . ?
C27' C28' 1.532(18) . ?
C27' C29' 1.551(19) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' C31' 1.523(16) . ?
C30' C32' 1.534(16) . ?
C30' H30' 1.0000 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
P2' C45' 1.807(14) . ?
P2' C51' 1.817(15) . ?
C45' C46' 1.405(19) . ?
C45' C50' 1.405(15) . ?
C46' C47' 1.381(17) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.401(19) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.39(2) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.388(19) . ?
C49' H49' 0.9500 . ?
C50' H50' 0.9500 . ?
C51' C56' 1.36(2) . ?
C51' C52' 1.410(17) . ?
C52' C53' 1.389(19) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.40(2) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.37(2) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.385(17) . ?
C55' H55' 0.9500 . ?
C56' H56' 0.9500 . ?
C1S C6S 1.382(12) . ?
C1S C2S 1.387(11) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.373(11) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.373(12) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.352(10) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.386(11) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
Ag1 O1T 2.257(13) . ?
Ag1 O1T 2.257(13) 2_677 ?
S1T O3T 1.419(8) . ?
S1T O2T 1.423(9) . ?
S1T O1T 1.426(9) . ?
S1T C1T 1.914(18) . ?
C1T F1T 1.297(9) . ?
C1T F2T 1.297(9) . ?
C1T F3T 1.299(9) . ?
S1Z O2Z 1.412(9) . ?
S1Z O1Z 1.418(9) . ?
S1Z O3Z 1.426(9) . ?
S1Z C1Z 1.97(2) . ?
C1Z F2Z 1.280(9) . ?
C1Z F1Z 1.287(9) . ?
C1Z F3Z 1.291(9) . ?
S1Y O1Y 1.408(9) . ?
S1Y O3Y 1.414(9) . ?
S1Y O2Y 1.420(9) . ?
S1Y C1Y 1.94(2) . ?
C1Y F1Y 1.284(10) . ?
C1Y F3Y 1.291(10) . ?
C1Y F2Y 1.297(10) . ?
C1N O1N 1.25(2) . ?
C1P O1P 1.28(2) . ?
C1Q O1Q 1.25(2) . ?
C1M O1M 1.234(18) . ?
S1V O1V 1.416(9) . ?
S1V O2V 1.417(9) . ?
S1V O3V 1.417(9) . ?
S1V C1V 1.95(2) . ?
C1V F3V 1.289(10) . ?
C1V F2V 1.290(10) . ?
C1V F1V 1.291(10) . ?
C1L O1L 1.26(2) . ?
S1W O2W 1.414(9) . ?
S1W O3W 1.415(9) . ?
S1W O1W 1.417(9) . ?
S1W C1W 1.96(2) . ?
C1W F3W 1.290(10) . ?
C1W F1W 1.291(10) . ?
C1W F2W 1.291(10) . ?
