# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Esteban Urriolabeitia'
_publ_contact_author_email       ESTEBAN@UNIZAR.ES

_publ_section_title              
;
Unexpected [2+2] C-C Bond Coupling Due
to Photocycloaddition on Orthopalladated
(Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones
;
loop_
_publ_author_name
'Esteban Urriolabeitia'
'C. Cativiela'
'Ion Grosu'
'Doru Roiban'
'Elena Serrano'
'Tatiana Soler'

# Attachment '5c_corrected.cif'

data_tati
_database_code_depnum_ccdc_archive 'CCDC 727936'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 F6 N2 O12 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H32 Cl4 F6 N2 O12 Pd2'
_chemical_formula_weight         1225.30

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'
O O 0.0106 0.0060 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7400(3)
_cell_length_b                   16.7687(3)
_cell_length_c                   19.4056(4)
_cell_angle_alpha                88.7425(17)
_cell_angle_beta                 74.758(2)
_cell_angle_gamma                80.4262(18)
_cell_volume                     4562.12(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    28611
_cell_measurement_theta_min      2.6874
_cell_measurement_theta_max      28.3299

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          1.11
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2432
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73418
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15894
_reflns_number_gt                11177
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;

_computing_structure_solution    
;
SHELXL-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_molecular_graphics    
;
SHELXTL Rel. 6.12/V (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_publication_material  
;
SHELX-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)'
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+14.2934P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15894
_refine_ls_number_parameters     1260
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.97862(4) 0.73852(3) 0.32737(3) 0.02529(14) Uani 1 1 d . . .
Pd2 Pd 1.10962(4) 0.62925(3) 0.22958(3) 0.02332(13) Uani 1 1 d . . .
N1 N 1.0480(4) 0.6474(3) 0.1480(3) 0.0214(12) Uani 1 1 d . . .
N2 N 0.9898(3) 0.8406(3) 0.2710(3) 0.0214(12) Uani 1 1 d . . .
O1 O 0.9550(4) 0.6379(3) 0.3875(2) 0.0345(12) Uani 1 1 d . . .
O2 O 1.0123(3) 0.5507(3) 0.2939(2) 0.0308(11) Uani 1 1 d . . .
O3 O 1.1800(3) 0.6128(3) 0.3089(2) 0.0315(11) Uani 1 1 d . . .
O4 O 1.1063(4) 0.7310(3) 0.3669(3) 0.0340(12) Uani 1 1 d . . .
O5 O 0.9777(3) 0.7627(3) 0.0135(2) 0.0311(11) Uani 1 1 d . . .
O6 O 1.0305(3) 0.6340(3) 0.0384(2) 0.0255(10) Uani 1 1 d . . .
O7 O 1.2483(3) 0.2810(3) 0.0528(3) 0.0337(12) Uani 1 1 d . . .
O8 O 1.1898(3) 0.3391(3) 0.1807(3) 0.0344(12) Uani 1 1 d . . .
O9 O 0.9842(3) 0.9642(3) 0.1248(2) 0.0274(11) Uani 1 1 d . . .
O10 O 0.9542(3) 0.9711(2) 0.2442(2) 0.0219(10) Uani 1 1 d . . .
O11 O 0.8335(4) 1.0333(3) 0.5763(3) 0.0403(13) Uani 1 1 d . . .
O12 O 0.8943(4) 0.8807(3) 0.5549(3) 0.0416(13) Uani 1 1 d . . .
C1 C 1.2039(5) 0.6930(4) 0.1767(3) 0.0254(15) Uani 1 1 d . . .
C2 C 1.2996(5) 0.6669(4) 0.1728(4) 0.0306(17) Uani 1 1 d . . .
H2A H 1.3173 0.6205 0.1965 0.037 Uiso 1 1 calc R . .
C3 C 1.3689(5) 0.7085(5) 0.1345(4) 0.0358(18) Uani 1 1 d . . .
H3A H 1.4329 0.6887 0.1308 0.043 Uiso 1 1 calc R . .
C4 C 1.3438(5) 0.7795(5) 0.1016(4) 0.0344(18) Uani 1 1 d . . .
H4A H 1.3903 0.8090 0.0776 0.041 Uiso 1 1 calc R . .
C5 C 1.2500(5) 0.8060(4) 0.1046(4) 0.0280(16) Uani 1 1 d . . .
H5A H 1.2332 0.8534 0.0818 0.034 Uiso 1 1 calc R . .
C6 C 1.1784(4) 0.7632(4) 0.1413(3) 0.0222(14) Uani 1 1 d . . .
C7 C 1.0793(4) 0.7927(4) 0.1353(3) 0.0198(14) Uani 1 1 d . . .
H7A H 1.0857 0.8255 0.0924 0.024 Uiso 1 1 calc R . .
C8 C 0.9954(4) 0.8409(4) 0.1945(3) 0.0202(14) Uani 1 1 d . . .
C9 C 0.9785(4) 0.9294(4) 0.1785(4) 0.0224(14) Uani 1 1 d . . .
C10 C 0.9610(4) 0.9146(4) 0.2958(4) 0.0237(15) Uani 1 1 d . . .
C11 C 0.9334(4) 0.9462(4) 0.3673(4) 0.0245(15) Uani 1 1 d . . .
C12 C 0.9000(5) 1.0291(4) 0.3804(4) 0.0283(16) Uani 1 1 d . . .
H12A H 0.8989 1.0638 0.3425 0.034 Uiso 1 1 calc R . .
C13 C 0.8686(5) 1.0592(4) 0.4496(4) 0.0295(16) Uani 1 1 d . . .
H13A H 0.8487 1.1146 0.4577 0.035 Uiso 1 1 calc R . .
C14 C 0.8661(5) 1.0100(4) 0.5065(4) 0.0284(16) Uani 1 1 d . . .
C15 C 0.8998(5) 0.9251(4) 0.4953(4) 0.0307(16) Uani 1 1 d . . .
C16 C 0.9333(5) 0.8950(4) 0.4273(4) 0.0278(16) Uani 1 1 d . . .
H16A H 0.9568 0.8400 0.4195 0.033 Uiso 1 1 calc R . .
C17 C 0.7987(6) 1.1173(4) 0.5912(4) 0.046(2) Uani 1 1 d . . .
H17A H 0.7791 1.1269 0.6420 0.069 Uiso 1 1 calc R . .
H17B H 0.7452 1.1337 0.5717 0.069 Uiso 1 1 calc R . .
H17C H 0.8482 1.1478 0.5701 0.069 Uiso 1 1 calc R . .
C18 C 0.9190(7) 0.7969(5) 0.5450(4) 0.047(2) Uani 1 1 d . . .
H18A H 0.9061 0.7715 0.5906 0.070 Uiso 1 1 calc R . .
H18B H 0.9857 0.7833 0.5213 0.070 Uiso 1 1 calc R . .
H18C H 0.8823 0.7784 0.5163 0.070 Uiso 1 1 calc R . .
C19 C 1.1650(5) 0.6664(4) 0.3549(4) 0.0304(16) Uani 1 1 d . . .
C20 C 1.2314(7) 0.6500(5) 0.4053(5) 0.046(2) Uani 1 1 d . . .
C21 C 0.8603(5) 0.7382(4) 0.2994(4) 0.0259(15) Uani 1 1 d . . .
C22 C 0.7844(5) 0.7129(5) 0.3481(4) 0.040(2) Uani 1 1 d . . .
H22A H 0.7898 0.6992 0.3937 0.048 Uiso 1 1 calc R . .
C23 C 0.7014(6) 0.7074(5) 0.3308(5) 0.051(2) Uani 1 1 d . . .
H23A H 0.6526 0.6874 0.3636 0.061 Uiso 1 1 calc R . .
C24 C 0.6901(5) 0.7314(5) 0.2653(5) 0.049(2) Uani 1 1 d . . .
H24A H 0.6322 0.7313 0.2546 0.059 Uiso 1 1 calc R . .
C25 C 0.7650(5) 0.7557(4) 0.2153(4) 0.0355(18) Uani 1 1 d . . .
H25A H 0.7582 0.7695 0.1701 0.043 Uiso 1 1 calc R . .
C26 C 1.0050(4) 0.7166(4) 0.0537(4) 0.0236(15) Uani 1 1 d . . .
C27 C 0.9282(4) 0.7884(4) 0.1747(4) 0.0247(15) Uani 1 1 d . . .
H27A H 0.8973 0.8200 0.1415 0.030 Uiso 1 1 calc R . .
C28 C 1.0169(4) 0.7289(4) 0.1271(3) 0.0163(13) Uani 1 1 d . . .
C29 C 0.8506(4) 0.7599(4) 0.2312(4) 0.0226(15) Uani 1 1 d . . .
C30 C 1.0580(4) 0.5979(4) 0.0958(3) 0.0195(14) Uani 1 1 d . . .
C31 C 1.0997(4) 0.5138(4) 0.0847(3) 0.0215(14) Uani 1 1 d . . .
C32 C 1.1247(5) 0.4795(4) 0.0170(4) 0.0252(15) Uani 1 1 d . . .
H32A H 1.1088 0.5091 -0.0205 0.030 Uiso 1 1 calc R . .
C33 C 1.1734(5) 0.4012(4) 0.0051(4) 0.0262(15) Uani 1 1 d . . .
H33A H 1.1907 0.3787 -0.0408 0.031 Uiso 1 1 calc R . .
C34 C 1.1967(4) 0.3562(4) 0.0593(4) 0.0239(15) Uani 1 1 d . . .
C35 C 1.1665(4) 0.3887(4) 0.1302(4) 0.0256(15) Uani 1 1 d . . .
C36 C 1.1192(4) 0.4668(4) 0.1417(4) 0.0225(14) Uani 1 1 d . . .
H36A H 1.0998 0.4891 0.1877 0.027 Uiso 1 1 calc R . .
C37 C 1.1648(6) 0.3718(5) 0.2519(4) 0.0399(19) Uani 1 1 d . . .
H37A H 1.1872 0.3322 0.2826 0.060 Uiso 1 1 calc R . .
H37B H 1.0967 0.3863 0.2685 0.060 Uiso 1 1 calc R . .
H37C H 1.1935 0.4191 0.2523 0.060 Uiso 1 1 calc R . .
C38 C 1.2847(6) 0.2448(5) -0.0160(4) 0.043(2) Uani 1 1 d . . .
H38A H 1.3224 0.1930 -0.0130 0.065 Uiso 1 1 calc R . .
H38B H 1.3237 0.2789 -0.0465 0.065 Uiso 1 1 calc R . .
H38C H 1.2328 0.2380 -0.0354 0.065 Uiso 1 1 calc R . .
C39 C 0.9715(5) 0.5702(4) 0.3569(4) 0.0307(16) Uani 1 1 d . . .
C40 C 0.9360(6) 0.5015(5) 0.4045(4) 0.045(2) Uani 1 1 d . . .
F1 F 1.3041(6) 0.6842(6) 0.3807(5) 0.153(4) Uani 1 1 d . . .
F2 F 1.1929(6) 0.6823(6) 0.4679(4) 0.148(4) Uani 1 1 d . . .
F3 F 1.2595(6) 0.5769(3) 0.4135(4) 0.111(3) Uani 1 1 d . . .
F4 F 0.8778(5) 0.5259(3) 0.4656(3) 0.086(2) Uani 1 1 d . . .
F5 F 0.8963(5) 0.4555(3) 0.3726(3) 0.0801(19) Uani 1 1 d . . .
F6 F 1.0093(5) 0.4521(4) 0.4174(4) 0.091(2) Uani 1 1 d . . .
Pd3 Pd 0.58532(3) 0.31002(3) 0.23759(3) 0.02077(13) Uani 1 1 d . . .
Pd4 Pd 0.64478(4) 0.22251(3) 0.34650(3) 0.02335(13) Uani 1 1 d . . .
N4 N 0.6676(3) 0.1100(3) 0.3034(3) 0.0182(11) Uani 1 1 d . . .
N3 N 0.7012(3) 0.2736(3) 0.1557(3) 0.0178(11) Uani 1 1 d . . .
O13 O 0.6433(3) 0.4004(3) 0.2887(2) 0.0289(11) Uani 1 1 d . . .
O14 O 0.6294(3) 0.3350(3) 0.3917(2) 0.0293(11) Uani 1 1 d . . .
O15 O 0.8546(3) 0.1289(3) 0.0339(2) 0.0267(11) Uani 1 1 d . . .
O16 O 0.7890(3) 0.2609(3) 0.0415(2) 0.0229(10) Uani 1 1 d . . .
O17 O 0.5671(3) 0.6117(3) 0.0188(2) 0.0317(11) Uani 1 1 d . . .
O18 O 0.5670(3) 0.5893(3) 0.1502(3) 0.0354(12) Uani 1 1 d . . .
O19 O 0.7101(3) -0.0255(3) 0.2918(2) 0.0262(10) Uani 1 1 d . . .
O20 O 0.7796(3) -0.0408(3) 0.1737(2) 0.0265(10) Uani 1 1 d . . .
O21 O 0.4885(3) 0.2410(3) 0.3890(2) 0.0296(11) Uani 1 1 d . . .
O22 O 0.4620(3) 0.3444(3) 0.3172(2) 0.0271(11) Uani 1 1 d . . .
O23 O 0.5448(4) 0.1302(3) 0.5856(3) 0.0420(13) Uani 1 1 d . . .
O24 O 0.5822(4) -0.0136(3) 0.6285(3) 0.0377(12) Uani 1 1 d . . .
C41 C 0.5230(4) 0.2345(4) 0.1982(3) 0.0192(13) Uani 1 1 d . . .
C42 C 0.5703(4) 0.1581(4) 0.1710(3) 0.0213(14) Uani 1 1 d . . .
C43 C 0.5206(5) 0.1067(4) 0.1433(3) 0.0259(15) Uani 1 1 d . . .
H43A H 0.5518 0.0555 0.1257 0.031 Uiso 1 1 calc R . .
C44 C 0.4268(5) 0.1310(4) 0.1419(4) 0.0313(17) Uani 1 1 d . . .
H44A H 0.3946 0.0971 0.1233 0.038 Uiso 1 1 calc R . .
C45 C 0.3815(5) 0.2088(4) 0.1695(4) 0.0327(17) Uani 1 1 d . . .
H45A H 0.3187 0.2269 0.1686 0.039 Uiso 1 1 calc R . .
C46 C 0.4283(4) 0.2580(4) 0.1973(3) 0.0212(14) Uani 1 1 d . . .
H46A H 0.3961 0.3086 0.2161 0.025 Uiso 1 1 calc R . .
C47 C 0.6733(4) 0.1291(4) 0.1650(3) 0.0194(14) Uani 1 1 d . . .
H47A H 0.6943 0.0870 0.1273 0.023 Uiso 1 1 calc R . .
C48 C 0.7434(4) 0.1886(4) 0.1452(3) 0.0172(13) Uani 1 1 d . . .
C49 C 0.8039(4) 0.1842(4) 0.0683(4) 0.0245(15) Uani 1 1 d . . .
C50 C 0.7245(4) 0.3093(4) 0.0960(4) 0.0221(15) Uani 1 1 d . . .
C51 C 0.6901(4) 0.3882(4) 0.0742(3) 0.0214(14) Uani 1 1 d . . .
C52 C 0.6914(4) 0.4025(4) 0.0029(3) 0.0240(15) Uani 1 1 d . . .
H52A H 0.7205 0.3620 -0.0315 0.029 Uiso 1 1 calc R . .
C53 C 0.6502(4) 0.4755(4) -0.0169(4) 0.0250(15) Uani 1 1 d . . .
H53A H 0.6503 0.4835 -0.0645 0.030 Uiso 1 1 calc R . .
C54 C 0.6085(4) 0.5378(4) 0.0328(4) 0.0234(15) Uani 1 1 d . . .
C55 C 0.6078(4) 0.5253(4) 0.1059(4) 0.0245(15) Uani 1 1 d . . .
C56 C 0.6479(4) 0.4510(4) 0.1258(3) 0.0217(14) Uani 1 1 d . . .
H56A H 0.6471 0.4422 0.1734 0.026 Uiso 1 1 calc R . .
C57 C 0.5600(5) 0.6279(5) -0.0523(4) 0.0355(18) Uani 1 1 d . . .
H57A H 0.5242 0.6810 -0.0536 0.053 Uiso 1 1 calc R . .
H57B H 0.5283 0.5885 -0.0673 0.053 Uiso 1 1 calc R . .
H57C H 0.6228 0.6251 -0.0839 0.053 Uiso 1 1 calc R . .
C58 C 0.5514(6) 0.5755(5) 0.2243(4) 0.041(2) Uani 1 1 d . . .
H58A H 0.5188 0.6244 0.2505 0.062 Uiso 1 1 calc R . .
H58B H 0.6116 0.5592 0.2352 0.062 Uiso 1 1 calc R . .
H58C H 0.5132 0.5337 0.2373 0.062 Uiso 1 1 calc R . .
C59 C 0.6349(5) 0.3955(4) 0.3539(4) 0.0274(16) Uani 1 1 d . . .
C60 C 0.6314(7) 0.4746(5) 0.3928(4) 0.046(2) Uani 1 1 d . . .
C61 C 0.7821(5) 0.2194(4) 0.3140(3) 0.0241(15) Uani 1 1 d . . .
C62 C 0.8375(4) 0.1864(4) 0.2475(4) 0.0234(15) Uani 1 1 d . . .
C63 C 0.9330(5) 0.1946(4) 0.2250(4) 0.0319(17) Uani 1 1 d . . .
H63A H 0.9694 0.1733 0.1806 0.038 Uiso 1 1 calc R . .
C64 C 0.9748(6) 0.2332(5) 0.2666(5) 0.045(2) Uani 1 1 d . . .
H64A H 1.0383 0.2396 0.2499 0.054 Uiso 1 1 calc R . .
C65 C 0.9223(6) 0.2623(5) 0.3331(5) 0.045(2) Uani 1 1 d . . .
H65A H 0.9509 0.2863 0.3628 0.055 Uiso 1 1 calc R . .
C66 C 0.8269(5) 0.2560(4) 0.3558(4) 0.0346(17) Uani 1 1 d . . .
H66A H 0.7917 0.2769 0.4006 0.042 Uiso 1 1 calc R . .
C67 C 0.7994(4) 0.1424(4) 0.1979(3) 0.0213(14) Uani 1 1 d . . .
H67A H 0.8529 0.1044 0.1689 0.026 Uiso 1 1 calc R . .
C68 C 0.7161(4) 0.0944(4) 0.2278(3) 0.0208(14) Uani 1 1 d . . .
C69 C 0.7422(4) 0.0040(4) 0.2233(3) 0.0206(14) Uani 1 1 d . . .
C70 C 0.6699(4) 0.0418(4) 0.3357(3) 0.0210(14) Uani 1 1 d . . .
C71 C 0.6435(4) 0.0240(4) 0.4109(3) 0.0229(15) Uani 1 1 d . . .
C72 C 0.6639(5) -0.0534(4) 0.4339(3) 0.0249(15) Uani 1 1 d . . .
H72A H 0.6904 -0.0956 0.4007 0.030 Uiso 1 1 calc R . .
C73 C 0.6450(5) -0.0689(4) 0.5067(4) 0.0306(16) Uani 1 1 d . . .
H73A H 0.6598 -0.1212 0.5219 0.037 Uiso 1 1 calc R . .
C74 C 0.6039(5) -0.0060(4) 0.5568(4) 0.0294(16) Uani 1 1 d . . .
C75 C 0.5823(5) 0.0726(4) 0.5335(3) 0.0262(15) Uani 1 1 d . . .
C76 C 0.6007(5) 0.0874(4) 0.4619(4) 0.0305(16) Uani 1 1 d . . .
H76A H 0.5848 0.1396 0.4466 0.037 Uiso 1 1 calc R . .
C77 C 0.5335(7) 0.2119(5) 0.5626(4) 0.051(2) Uani 1 1 d . . .
H77A H 0.5168 0.2481 0.6033 0.077 Uiso 1 1 calc R . .
H77B H 0.4840 0.2208 0.5382 0.077 Uiso 1 1 calc R . .
H77C H 0.5923 0.2218 0.5307 0.077 Uiso 1 1 calc R . .
C78 C 0.6093(7) -0.0937(5) 0.6546(4) 0.054(2) Uani 1 1 d . . .
H78A H 0.5931 -0.0918 0.7058 0.080 Uiso 1 1 calc R . .
H78B H 0.6767 -0.1109 0.6363 0.080 Uiso 1 1 calc R . .
H78C H 0.5758 -0.1311 0.6388 0.080 Uiso 1 1 calc R . .
C79 C 0.4411(5) 0.3027(4) 0.3703(4) 0.0271(16) Uani 1 1 d . . .
F7 F 0.5489(5) 0.5211(4) 0.3985(4) 0.100(2) Uani 1 1 d . . .
F8 F 0.6413(6) 0.4649(3) 0.4572(3) 0.090(2) Uani 1 1 d . . .
F9 F 0.6957(5) 0.5159(3) 0.3570(3) 0.084(2) Uani 1 1 d . . .
C80 C 0.3411(6) 0.3308(5) 0.4195(5) 0.044(2) Uani 1 1 d . . .
F10 F 0.2877(16) 0.2794(19) 0.412(3) 0.161(16) Uani 0.55 1 d PD . 1
F11 F 0.3006(16) 0.3974(11) 0.4080(14) 0.088(9) Uani 0.55 1 d PD . 1
F12 F 0.338(2) 0.325(3) 0.4849(9) 0.173(17) Uani 0.55 1 d PD . 1
F10B F 0.2790(15) 0.354(3) 0.3890(12) 0.117(13) Uani 0.45 1 d PD . 2
F11B F 0.3456(17) 0.385(2) 0.464(2) 0.132(14) Uani 0.45 1 d PD . 2
F12B F 0.3078(19) 0.2780(11) 0.4613(17) 0.080(10) Uani 0.45 1 d PD . 2
C201 C 0.8715(6) 0.4365(5) 0.2068(4) 0.047(2) Uani 1 1 d . . .
H20A H 0.9185 0.4323 0.2340 0.057 Uiso 1 1 calc R . .
H20B H 0.8161 0.4165 0.2360 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.83824(15) 0.53870(14) 0.18871(12) 0.0537(6) Uani 1 1 d . . .
Cl2 Cl 0.91847(14) 0.37557(12) 0.12994(10) 0.0403(5) Uani 1 1 d . . .
C202 C 0.8306(7) -0.0459(6) -0.0221(5) 0.063(3) Uani 1 1 d . . .
H20C H 0.8691 -0.0038 -0.0371 0.076 Uiso 1 1 calc R . .
H20D H 0.8473 -0.0713 0.0193 0.076 Uiso 1 1 calc R . .
Cl3 Cl 0.71015(17) -0.00288(15) 0.00109(14) 0.0661(7) Uani 1 1 d . . .
Cl4 Cl 0.85503(19) -0.11684(16) -0.09022(14) 0.0701(7) Uani 1 1 d . . .
C203 C 0.8677(6) 0.9513(5) 0.7233(5) 0.047(2) Uani 1 1 d . . .
H20E H 0.8848 0.9612 0.6725 0.057 Uiso 1 1 calc R . .
H20F H 0.9257 0.9302 0.7370 0.057 Uiso 1 1 calc R . .
Cl5 Cl 0.81277(16) 1.04462(14) 0.77113(13) 0.0596(6) Uani 1 1 d . . .
Cl6 Cl 0.79160(17) 0.88039(17) 0.74101(13) 0.0649(7) Uani 1 1 d . . .
C204 C 0.5277(12) 0.1078(7) 0.7588(6) 0.111(5) Uani 1 1 d . . .
H20G H 0.4997 0.0952 0.7212 0.133 Uiso 1 1 calc R . .
H20H H 0.5775 0.0629 0.7613 0.133 Uiso 1 1 calc R . .
Cl7 Cl 0.57843(19) 0.19493(17) 0.73684(15) 0.0721(7) Uani 1 1 d . . .
Cl8 Cl 0.4414(2) 0.11722(19) 0.83888(17) 0.0966(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0368(3) 0.0181(3) 0.0180(3) 0.0011(2) -0.0046(2) -0.0006(2)
Pd2 0.0318(3) 0.0201(3) 0.0175(3) 0.0006(2) -0.0089(2) 0.0009(2)
N1 0.023(3) 0.022(3) 0.019(3) 0.000(2) -0.007(2) -0.001(2)
N2 0.022(3) 0.012(3) 0.027(3) -0.001(2) -0.001(2) -0.001(2)
O1 0.059(3) 0.022(3) 0.020(3) 0.007(2) -0.007(2) -0.004(2)
O2 0.048(3) 0.021(3) 0.021(3) 0.001(2) -0.004(2) -0.006(2)
O3 0.048(3) 0.023(3) 0.025(3) 0.000(2) -0.017(2) 0.001(2)
O4 0.051(3) 0.022(3) 0.033(3) -0.004(2) -0.019(2) 0.000(2)
O5 0.042(3) 0.028(3) 0.023(3) 0.001(2) -0.015(2) 0.004(2)
O6 0.032(3) 0.021(2) 0.024(3) -0.0006(19) -0.012(2) 0.0007(19)
O7 0.038(3) 0.024(3) 0.035(3) -0.009(2) -0.009(2) 0.006(2)
O8 0.044(3) 0.026(3) 0.031(3) 0.003(2) -0.014(2) 0.007(2)
O9 0.030(3) 0.026(3) 0.023(3) 0.008(2) -0.005(2) 0.001(2)
O10 0.030(2) 0.015(2) 0.020(2) 0.0017(19) -0.0059(19) -0.0008(18)
O11 0.052(3) 0.036(3) 0.027(3) -0.013(2) -0.005(2) 0.003(2)
O12 0.066(4) 0.029(3) 0.025(3) -0.001(2) -0.008(3) -0.001(3)
C1 0.026(3) 0.029(4) 0.020(4) -0.011(3) -0.006(3) 0.001(3)
C2 0.037(4) 0.028(4) 0.030(4) -0.003(3) -0.020(3) 0.007(3)
C3 0.023(4) 0.046(5) 0.038(5) -0.010(4) -0.013(3) 0.005(3)
C4 0.022(4) 0.042(5) 0.036(5) -0.002(4) -0.001(3) -0.006(3)
C5 0.027(4) 0.032(4) 0.024(4) -0.005(3) -0.005(3) -0.002(3)
C6 0.022(3) 0.021(3) 0.021(4) -0.002(3) -0.004(3) 0.004(3)
C7 0.018(3) 0.021(3) 0.019(4) 0.002(3) -0.004(3) 0.001(3)
C8 0.021(3) 0.021(3) 0.016(3) 0.002(3) -0.004(3) 0.000(3)
C9 0.015(3) 0.025(4) 0.023(4) 0.000(3) -0.001(3) 0.002(3)
C10 0.018(3) 0.025(4) 0.026(4) 0.002(3) -0.005(3) -0.003(3)
C11 0.022(3) 0.026(4) 0.025(4) 0.001(3) -0.004(3) -0.005(3)
C12 0.032(4) 0.024(4) 0.025(4) 0.002(3) -0.002(3) -0.001(3)
C13 0.035(4) 0.020(4) 0.031(4) -0.005(3) -0.009(3) 0.000(3)
C14 0.030(4) 0.027(4) 0.028(4) -0.010(3) -0.007(3) -0.001(3)
C15 0.034(4) 0.036(4) 0.022(4) 0.002(3) -0.006(3) -0.006(3)
C16 0.030(4) 0.028(4) 0.023(4) -0.005(3) -0.004(3) 0.000(3)
C17 0.067(6) 0.029(4) 0.037(5) -0.011(4) -0.013(4) 0.008(4)
C18 0.076(6) 0.032(5) 0.030(5) 0.010(4) -0.014(4) 0.001(4)
C19 0.045(4) 0.028(4) 0.021(4) 0.000(3) -0.013(3) -0.006(3)
C20 0.064(6) 0.030(5) 0.053(6) -0.001(4) -0.039(5) 0.004(4)
C21 0.027(4) 0.019(3) 0.027(4) 0.004(3) -0.001(3) -0.001(3)
C22 0.033(4) 0.035(4) 0.040(5) 0.012(4) 0.006(4) 0.000(3)
C23 0.041(5) 0.045(5) 0.055(6) 0.017(4) 0.009(4) -0.012(4)
C24 0.024(4) 0.042(5) 0.075(7) 0.012(5) -0.002(4) -0.009(3)
C25 0.027(4) 0.030(4) 0.048(5) 0.006(4) -0.007(4) -0.007(3)
C26 0.020(3) 0.022(4) 0.026(4) -0.004(3) -0.002(3) -0.001(3)
C27 0.022(3) 0.028(4) 0.023(4) 0.000(3) -0.005(3) -0.001(3)
C28 0.019(3) 0.016(3) 0.015(3) 0.006(3) -0.006(3) -0.002(2)
C29 0.024(3) 0.012(3) 0.027(4) 0.001(3) 0.000(3) 0.000(3)
C30 0.017(3) 0.025(4) 0.019(4) 0.004(3) -0.007(3) -0.005(3)
C31 0.020(3) 0.022(3) 0.023(4) 0.000(3) -0.006(3) -0.005(3)
C32 0.030(4) 0.027(4) 0.020(4) 0.002(3) -0.010(3) -0.002(3)
C33 0.030(4) 0.025(4) 0.022(4) -0.007(3) -0.006(3) -0.003(3)
C34 0.025(3) 0.019(3) 0.027(4) -0.004(3) -0.006(3) -0.002(3)
C35 0.021(3) 0.029(4) 0.027(4) -0.001(3) -0.007(3) -0.001(3)
C36 0.029(4) 0.016(3) 0.022(4) -0.003(3) -0.008(3) -0.001(3)
C37 0.057(5) 0.032(4) 0.026(4) 0.002(3) -0.013(4) 0.010(4)
C38 0.054(5) 0.027(4) 0.041(5) -0.010(4) -0.006(4) 0.005(4)
C39 0.044(4) 0.020(4) 0.027(4) 0.003(3) -0.010(3) -0.002(3)
C40 0.068(6) 0.039(5) 0.026(5) 0.007(4) -0.007(4) -0.014(4)
F1 0.124(6) 0.223(10) 0.181(9) 0.103(8) -0.124(7) -0.105(7)
F2 0.183(8) 0.189(8) 0.064(4) -0.062(5) -0.091(5) 0.096(7)
F3 0.197(8) 0.045(4) 0.134(6) -0.004(4) -0.139(6) 0.013(4)
F4 0.143(6) 0.040(3) 0.044(3) -0.004(3) 0.036(3) -0.030(3)
F5 0.141(6) 0.067(4) 0.050(3) 0.013(3) -0.025(4) -0.066(4)
F6 0.105(5) 0.064(4) 0.098(5) 0.056(4) -0.028(4) -0.003(3)
Pd3 0.0237(3) 0.0182(3) 0.0156(3) 0.0010(2) -0.0005(2) 0.00216(19)
Pd4 0.0306(3) 0.0191(3) 0.0168(3) 0.0012(2) -0.0038(2) 0.0021(2)
N4 0.023(3) 0.017(3) 0.011(3) 0.004(2) 0.000(2) 0.000(2)
N3 0.023(3) 0.017(3) 0.012(3) 0.005(2) -0.004(2) -0.001(2)
O13 0.037(3) 0.025(3) 0.022(3) -0.001(2) -0.004(2) -0.002(2)
O14 0.045(3) 0.024(3) 0.016(3) 0.002(2) -0.007(2) 0.001(2)
O15 0.033(3) 0.020(2) 0.019(3) -0.002(2) 0.003(2) 0.004(2)
O16 0.025(2) 0.022(2) 0.017(2) 0.0021(19) 0.0008(19) -0.0007(18)
O17 0.036(3) 0.027(3) 0.028(3) 0.012(2) -0.008(2) 0.003(2)
O18 0.047(3) 0.025(3) 0.030(3) -0.001(2) -0.013(2) 0.009(2)
O19 0.034(3) 0.020(2) 0.019(3) 0.003(2) -0.004(2) 0.0021(19)
O20 0.029(2) 0.021(2) 0.025(3) 0.001(2) -0.003(2) 0.0031(19)
O21 0.032(3) 0.030(3) 0.021(3) 0.006(2) 0.000(2) 0.001(2)
O22 0.031(3) 0.021(2) 0.020(3) 0.003(2) 0.004(2) 0.0036(19)
O23 0.054(3) 0.040(3) 0.022(3) 0.003(2) -0.001(2) 0.006(3)
O24 0.060(3) 0.033(3) 0.021(3) 0.012(2) -0.009(2) -0.012(2)
C41 0.025(3) 0.018(3) 0.013(3) 0.003(3) -0.003(3) -0.003(3)
C42 0.021(3) 0.027(4) 0.015(3) 0.004(3) -0.003(3) -0.004(3)
C43 0.029(4) 0.025(4) 0.021(4) 0.010(3) -0.004(3) -0.002(3)
C44 0.025(4) 0.041(4) 0.029(4) 0.003(3) -0.007(3) -0.008(3)
C45 0.023(4) 0.036(4) 0.037(4) 0.017(3) -0.009(3) 0.001(3)
C46 0.022(3) 0.020(3) 0.017(3) 0.007(3) -0.001(3) 0.000(3)
C47 0.024(3) 0.018(3) 0.014(3) 0.003(3) -0.005(3) 0.001(3)
C48 0.025(3) 0.014(3) 0.008(3) -0.002(2) 0.004(3) -0.003(2)
C49 0.020(3) 0.029(4) 0.026(4) 0.009(3) -0.007(3) -0.005(3)
C50 0.017(3) 0.023(3) 0.024(4) -0.006(3) -0.003(3) 0.000(3)
C51 0.019(3) 0.023(3) 0.022(4) 0.005(3) -0.004(3) -0.006(3)
C52 0.024(3) 0.030(4) 0.016(4) -0.001(3) -0.002(3) -0.002(3)
C53 0.027(4) 0.026(4) 0.021(4) 0.005(3) -0.004(3) -0.004(3)
C54 0.018(3) 0.023(4) 0.028(4) 0.011(3) -0.005(3) -0.003(3)
C55 0.023(3) 0.025(4) 0.023(4) 0.001(3) -0.003(3) 0.001(3)
C56 0.025(3) 0.023(4) 0.016(3) 0.002(3) -0.004(3) -0.003(3)
C57 0.031(4) 0.035(4) 0.038(5) 0.018(4) -0.010(3) -0.001(3)
C58 0.059(5) 0.027(4) 0.034(5) -0.004(3) -0.014(4) 0.007(4)
C59 0.034(4) 0.027(4) 0.018(4) -0.004(3) -0.002(3) -0.004(3)
C60 0.071(6) 0.037(5) 0.030(5) 0.001(4) -0.013(4) -0.011(4)
C61 0.038(4) 0.012(3) 0.023(4) 0.007(3) -0.013(3) 0.002(3)
C62 0.025(3) 0.015(3) 0.031(4) 0.006(3) -0.012(3) 0.003(3)
C63 0.035(4) 0.030(4) 0.033(4) 0.006(3) -0.012(3) -0.007(3)
C64 0.036(4) 0.030(4) 0.072(6) 0.004(4) -0.022(4) -0.007(3)
C65 0.049(5) 0.040(5) 0.057(6) -0.003(4) -0.031(4) -0.007(4)
C66 0.046(5) 0.030(4) 0.032(4) 0.002(3) -0.020(4) -0.002(3)
C67 0.014(3) 0.024(3) 0.022(4) 0.003(3) -0.002(3) 0.003(3)
C68 0.018(3) 0.024(3) 0.017(3) 0.001(3) -0.002(3) 0.002(3)
C69 0.021(3) 0.018(3) 0.022(4) 0.002(3) -0.005(3) 0.000(3)
C70 0.014(3) 0.024(4) 0.023(4) 0.005(3) -0.003(3) 0.000(3)
C71 0.019(3) 0.030(4) 0.019(4) 0.006(3) -0.004(3) -0.005(3)
C72 0.035(4) 0.022(4) 0.019(4) 0.006(3) -0.004(3) -0.011(3)
C73 0.043(4) 0.021(4) 0.030(4) 0.010(3) -0.011(3) -0.010(3)
C74 0.033(4) 0.037(4) 0.022(4) 0.010(3) -0.008(3) -0.016(3)
C75 0.029(4) 0.033(4) 0.013(4) 0.003(3) -0.001(3) -0.003(3)
C76 0.032(4) 0.025(4) 0.031(4) 0.007(3) -0.006(3) 0.000(3)
C77 0.076(6) 0.037(5) 0.030(5) -0.007(4) -0.008(4) 0.014(4)
C78 0.094(7) 0.033(5) 0.030(5) 0.013(4) -0.012(5) -0.007(4)
C79 0.029(4) 0.024(4) 0.023(4) -0.004(3) 0.004(3) -0.004(3)
F7 0.101(5) 0.060(4) 0.128(6) -0.054(4) -0.038(4) 0.037(3)
F8 0.196(7) 0.050(3) 0.041(3) -0.002(3) -0.053(4) -0.033(4)
F9 0.133(5) 0.060(4) 0.061(4) -0.007(3) -0.004(4) -0.057(4)
C80 0.036(5) 0.042(5) 0.041(6) 0.009(4) 0.006(4) 0.000(4)
F10 0.052(10) 0.12(2) 0.27(4) -0.10(2) 0.052(19) -0.032(12)
F11 0.066(15) 0.042(8) 0.095(19) 0.033(9) 0.056(11) 0.038(8)
F12 0.11(2) 0.31(4) 0.029(9) 0.04(2) 0.023(10) 0.11(3)
F10B 0.032(9) 0.25(4) 0.048(10) 0.02(2) -0.003(7) 0.03(2)
F11B 0.069(15) 0.14(2) 0.15(3) -0.13(2) 0.060(17) -0.045(17)
F12B 0.075(16) 0.034(9) 0.083(19) 0.017(10) 0.060(15) -0.002(8)
C201 0.042(5) 0.072(6) 0.026(4) 0.007(4) -0.010(4) -0.007(4)
Cl1 0.0489(12) 0.0525(13) 0.0541(14) -0.0060(11) -0.0054(10) -0.0052(10)
Cl2 0.0438(11) 0.0452(12) 0.0337(11) 0.0053(9) -0.0114(9) -0.0109(9)
C202 0.066(6) 0.049(6) 0.068(7) -0.010(5) -0.007(5) -0.010(5)
Cl3 0.0567(14) 0.0654(16) 0.0630(16) -0.0237(13) 0.0116(12) -0.0134(12)
Cl4 0.0797(17) 0.0610(16) 0.0539(15) -0.0145(12) 0.0012(13) 0.0043(13)
C203 0.038(5) 0.059(6) 0.045(5) -0.002(4) -0.008(4) -0.015(4)
Cl5 0.0562(13) 0.0550(14) 0.0621(16) -0.0057(12) -0.0132(11) 0.0037(11)
Cl6 0.0594(14) 0.0803(18) 0.0615(16) 0.0018(13) -0.0112(12) -0.0380(13)
C204 0.223(16) 0.045(7) 0.042(7) -0.007(5) 0.003(8) -0.017(8)
Cl7 0.0778(17) 0.0694(17) 0.0690(18) -0.0157(14) -0.0199(14) -0.0090(13)
Cl8 0.107(2) 0.0707(19) 0.083(2) 0.0179(16) 0.0051(18) 0.0158(17)

_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 C21 1.958(7) . ?
Pd1 N2 2.018(5) . ?
Pd1 O1 2.055(5) . ?
Pd1 O4 2.195(5) . ?
Pd1 Pd2 2.7815(7) . ?
Pd2 C1 1.955(7) . ?
Pd2 N1 2.016(5) . ?
Pd2 O3 2.060(4) . ?
Pd2 O2 2.228(5) . ?
N1 C30 1.287(8) . ?
N1 C28 1.452(7) . ?
N2 C10 1.303(8) . ?
N2 C8 1.465(8) . ?
O1 C39 1.250(8) . ?
O2 C39 1.237(8) . ?
O3 C19 1.234(8) . ?
O4 C19 1.253(8) . ?
O5 C26 1.185(8) . ?
O6 C30 1.378(7) . ?
O6 C26 1.391(8) . ?
O7 C34 1.350(7) . ?
O7 C38 1.411(8) . ?
O8 C35 1.349(8) . ?
O8 C37 1.429(8) . ?
O9 C9 1.174(8) . ?
O10 C10 1.375(8) . ?
O10 C9 1.399(8) . ?
O11 C14 1.354(8) . ?
O11 C17 1.425(9) . ?
O12 C15 1.355(8) . ?
O12 C18 1.395(9) . ?
C1 C2 1.389(9) . ?
C1 C6 1.396(9) . ?
C2 C3 1.378(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.405(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(8) . ?
C7 C28 1.558(8) . ?
C7 C8 1.568(8) . ?
C7 H7A 0.9800 . ?
C8 C9 1.504(9) . ?
C8 C27 1.551(9) . ?
C10 C11 1.425(9) . ?
C11 C12 1.401(9) . ?
C11 C16 1.432(9) . ?
C12 C13 1.378(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.360(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.430(10) . ?
C15 C16 1.358(9) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.545(10) . ?
C20 F3 1.247(9) . ?
C20 F1 1.277(11) . ?
C20 F2 1.288(10) . ?
C21 C22 1.382(10) . ?
C21 C29 1.403(9) . ?
C22 C23 1.368(12) . ?
C22 H22A 0.9300 . ?
C23 C24 1.369(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(10) . ?
C24 H24A 0.9300 . ?
C25 C29 1.387(9) . ?
C25 H25A 0.9300 . ?
C26 C28 1.504(9) . ?
C27 C29 1.497(9) . ?
C27 C28 1.590(8) . ?
C27 H27A 0.9800 . ?
C30 C31 1.439(9) . ?
C31 C32 1.377(9) . ?
C31 C36 1.407(9) . ?
C32 C33 1.381(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.365(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.420(9) . ?
C35 C36 1.370(9) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.534(11) . ?
C40 F4 1.295(9) . ?
C40 F5 1.298(10) . ?
C40 F6 1.323(10) . ?
Pd3 C41 1.956(6) . ?
Pd3 N3 2.021(5) . ?
Pd3 O22 2.059(4) . ?
Pd3 O13 2.225(5) . ?
Pd3 Pd4 2.7926(7) . ?
Pd4 C61 1.947(7) . ?
Pd4 N4 2.021(5) . ?
Pd4 O14 2.050(5) . ?
Pd4 O21 2.205(4) . ?
N4 C70 1.292(8) . ?
N4 C68 1.461(8) . ?
N3 C50 1.285(8) . ?
N3 C48 1.453(7) . ?
O13 C59 1.241(8) . ?
O14 C59 1.240(8) . ?
O15 C49 1.182(8) . ?
O16 C49 1.382(8) . ?
O16 C50 1.390(7) . ?
O17 C54 1.343(7) . ?
O17 C57 1.428(8) . ?
O18 C55 1.344(8) . ?
O18 C58 1.414(9) . ?
O19 C70 1.380(7) . ?
O19 C69 1.397(8) . ?
O20 C69 1.189(7) . ?
O21 C79 1.252(8) . ?
O22 C79 1.232(8) . ?
O23 C75 1.353(8) . ?
O23 C77 1.430(9) . ?
O24 C74 1.351(8) . ?
O24 C78 1.455(9) . ?
C41 C46 1.392(8) . ?
C41 C42 1.395(9) . ?
C42 C43 1.416(9) . ?
C42 C47 1.491(8) . ?
C43 C44 1.383(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.411(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.361(10) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.526(9) . ?
C47 C68 1.572(8) . ?
C47 H47A 0.9800 . ?
C48 C49 1.520(9) . ?
C48 C67 1.590(8) . ?
C50 C51 1.432(9) . ?
C51 C52 1.394(9) . ?
C51 C56 1.414(9) . ?
C52 C53 1.367(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.385(9) . ?
C53 H53A 0.9300 . ?
C54 C55 1.428(9) . ?
C55 C56 1.379(9) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.527(10) . ?
C60 F8 1.302(9) . ?
C60 F9 1.308(10) . ?
C60 F7 1.309(10) . ?
C61 C66 1.382(10) . ?
C61 C62 1.402(9) . ?
C62 C63 1.390(9) . ?
C62 C67 1.497(9) . ?
C63 C64 1.365(10) . ?
C63 H63A 0.9300 . ?
C64 C65 1.371(12) . ?
C64 H64A 0.9300 . ?
C65 C66 1.380(11) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C68 1.556(9) . ?
C67 H67A 0.9800 . ?
C68 C69 1.500(9) . ?
C70 C71 1.447(9) . ?
C71 C72 1.374(9) . ?
C71 C76 1.415(9) . ?
C72 C73 1.394(9) . ?
C72 H72A 0.9300 . ?
C73 C74 1.395(10) . ?
C73 H73A 0.9300 . ?
C74 C75 1.397(10) . ?
C75 C76 1.370(9) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.535(10) . ?
C80 F11 1.220(14) . ?
C80 F10B 1.223(19) . ?
C80 F12B 1.259(18) . ?
C80 F12 1.259(19) . ?
C80 F11B 1.292(18) . ?
C80 F10 1.295(19) . ?
F10 C78 3.35(2) 2_656 ?
C201 Cl2 1.742(8) . ?
C201 Cl1 1.757(9) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C202 Cl4 1.724(9) . ?
C202 Cl3 1.745(10) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 Cl6 1.736(8) . ?
C203 Cl5 1.792(9) . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C204 Cl8 1.721(12) . ?
C204 Cl7 1.745(12) . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?

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
C21 Pd1 N2 86.2(2) . . ?
C21 Pd1 O1 89.9(2) . . ?
N2 Pd1 O1 175.1(2) . . ?
C21 Pd1 O4 174.5(2) . . ?
N2 Pd1 O4 98.94(19) . . ?
O1 Pd1 O4 84.84(19) . . ?
C21 Pd1 Pd2 102.54(19) . . ?
N2 Pd1 Pd2 99.30(14) . . ?
O1 Pd1 Pd2 84.40(13) . . ?
O4 Pd1 Pd2 78.47(12) . . ?
C1 Pd2 N1 86.8(2) . . ?
C1 Pd2 O3 89.8(2) . . ?
N1 Pd2 O3 176.5(2) . . ?
C1 Pd2 O2 174.9(2) . . ?
N1 Pd2 O2 97.57(19) . . ?
O3 Pd2 O2 85.72(19) . . ?
C1 Pd2 Pd1 104.65(18) . . ?
N1 Pd2 Pd1 97.85(14) . . ?
O3 Pd2 Pd1 83.95(13) . . ?
O2 Pd2 Pd1 77.34(12) . . ?
C30 N1 C28 109.1(5) . . ?
C30 N1 Pd2 126.8(4) . . ?
C28 N1 Pd2 120.4(4) . . ?
C10 N2 C8 108.1(5) . . ?
C10 N2 Pd1 126.7(5) . . ?
C8 N2 Pd1 121.1(4) . . ?
C39 O1 Pd1 119.3(4) . . ?
C39 O2 Pd2 118.8(4) . . ?
C19 O3 Pd2 119.3(4) . . ?
C19 O4 Pd1 117.6(4) . . ?
C30 O6 C26 107.5(5) . . ?
C34 O7 C38 118.4(6) . . ?
C35 O8 C37 116.8(5) . . ?
C10 O10 C9 107.5(5) . . ?
C14 O11 C17 116.7(6) . . ?
C15 O12 C18 116.7(6) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 Pd2 119.1(5) . . ?
C6 C1 Pd2 122.2(5) . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 119.1(6) . . ?
C1 C6 C7 123.7(6) . . ?
C5 C6 C7 117.1(6) . . ?
C6 C7 C28 118.3(5) . . ?
C6 C7 C8 126.0(5) . . ?
C28 C7 C8 91.6(4) . . ?
C6 C7 H7A 106.3 . . ?
C28 C7 H7A 106.3 . . ?
C8 C7 H7A 106.3 . . ?
N2 C8 C9 103.4(5) . . ?
N2 C8 C27 112.8(5) . . ?
C9 C8 C27 116.7(5) . . ?
N2 C8 C7 124.8(5) . . ?
C9 C8 C7 111.6(5) . . ?
C27 C8 C7 88.1(5) . . ?
O9 C9 O10 121.2(6) . . ?
O9 C9 C8 132.4(6) . . ?
O10 C9 C8 106.5(5) . . ?
N2 C10 O10 114.0(6) . . ?
N2 C10 C11 130.8(6) . . ?
O10 C10 C11 115.2(5) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C16 118.2(6) . . ?
C10 C11 C16 122.0(6) . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
O11 C14 C13 126.2(6) . . ?
O11 C14 C15 113.9(6) . . ?
C13 C14 C15 120.0(6) . . ?
O12 C15 C16 125.1(7) . . ?
O12 C15 C14 116.0(6) . . ?
C16 C15 C14 118.9(7) . . ?
C15 C16 C11 121.3(6) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.3 . . ?
O11 C17 H17A 109.5 . . ?
O11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C18 H18A 109.5 . . ?
O12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 130.8(7) . . ?
O3 C19 C20 113.3(6) . . ?
O4 C19 C20 115.9(6) . . ?
F3 C20 F1 108.6(9) . . ?
F3 C20 F2 107.2(8) . . ?
F1 C20 F2 104.5(9) . . ?
F3 C20 C19 114.6(7) . . ?
F1 C20 C19 108.8(7) . . ?
F2 C20 C19 112.7(7) . . ?
C22 C21 C29 118.6(7) . . ?
C22 C21 Pd1 118.7(5) . . ?
C29 C21 Pd1 122.7(5) . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 120.0(8) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 119.5(8) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C29 121.2(8) . . ?
C24 C25 H25A 119.4 . . ?
C29 C25 H25A 119.4 . . ?
O5 C26 O6 122.1(6) . . ?
O5 C26 C28 131.5(6) . . ?
O6 C26 C28 106.4(5) . . ?
C29 C27 C8 120.9(5) . . ?
C29 C27 C28 123.2(5) . . ?
C8 C27 C28 91.1(4) . . ?
C29 C27 H27A 106.6 . . ?
C8 C27 H27A 106.6 . . ?
C28 C27 H27A 106.6 . . ?
N1 C28 C26 103.3(5) . . ?
N1 C28 C7 115.8(5) . . ?
C26 C28 C7 116.8(5) . . ?
N1 C28 C27 123.2(5) . . ?
C26 C28 C27 111.2(5) . . ?
C7 C28 C27 87.1(4) . . ?
C25 C29 C21 118.9(6) . . ?
C25 C29 C27 118.3(6) . . ?
C21 C29 C27 122.9(6) . . ?
N1 C30 O6 113.6(5) . . ?
N1 C30 C31 131.3(6) . . ?
O6 C30 C31 114.8(5) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 C30 119.8(6) . . ?
C36 C31 C30 120.7(6) . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
O7 C34 C33 126.1(6) . . ?
O7 C34 C35 114.2(6) . . ?
C33 C34 C35 119.7(6) . . ?
O8 C35 C36 125.6(6) . . ?
O8 C35 C34 115.7(6) . . ?
C36 C35 C34 118.7(6) . . ?
C35 C36 C31 120.9(6) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 O1 129.3(7) . . ?
O2 C39 C40 115.5(6) . . ?
O1 C39 C40 115.2(6) . . ?
F4 C40 F5 108.9(8) . . ?
F4 C40 F6 107.6(7) . . ?
F5 C40 F6 103.9(7) . . ?
F4 C40 C39 114.0(7) . . ?
F5 C40 C39 111.9(7) . . ?
F6 C40 C39 109.9(7) . . ?
C41 Pd3 N3 86.4(2) . . ?
C41 Pd3 O22 90.1(2) . . ?
N3 Pd3 O22 176.3(2) . . ?
C41 Pd3 O13 174.8(2) . . ?
N3 Pd3 O13 98.62(18) . . ?
O22 Pd3 O13 84.81(18) . . ?
C41 Pd3 Pd4 103.16(18) . . ?
N3 Pd3 Pd4 98.81(14) . . ?
O22 Pd3 Pd4 83.24(13) . . ?
O13 Pd3 Pd4 77.22(12) . . ?
C61 Pd4 N4 87.2(2) . . ?
C61 Pd4 O14 90.0(2) . . ?
N4 Pd4 O14 176.55(19) . . ?
C61 Pd4 O21 172.9(2) . . ?
N4 Pd4 O21 99.96(19) . . ?
O14 Pd4 O21 82.92(18) . . ?
C61 Pd4 Pd3 100.72(18) . . ?
N4 Pd4 Pd3 98.87(14) . . ?
O14 Pd4 Pd3 83.52(12) . . ?
O21 Pd4 Pd3 78.51(12) . . ?
C70 N4 C68 108.4(5) . . ?
C70 N4 Pd4 128.2(4) . . ?
C68 N4 Pd4 120.5(4) . . ?
C50 N3 C48 108.6(5) . . ?
C50 N3 Pd3 126.1(4) . . ?
C48 N3 Pd3 120.5(4) . . ?
C59 O13 Pd3 117.5(4) . . ?
C59 O14 Pd4 120.5(4) . . ?
C49 O16 C50 107.0(5) . . ?
C54 O17 C57 118.5(5) . . ?
C55 O18 C58 116.9(5) . . ?
C70 O19 C69 105.8(5) . . ?
C79 O21 Pd4 117.7(4) . . ?
C79 O22 Pd3 120.9(4) . . ?
C75 O23 C77 116.2(5) . . ?
C74 O24 C78 116.3(6) . . ?
C46 C41 C42 118.9(6) . . ?
C46 C41 Pd3 118.8(5) . . ?
C42 C41 Pd3 122.3(5) . . ?
C41 C42 C43 119.2(6) . . ?
C41 C42 C47 123.2(6) . . ?
C43 C42 C47 117.5(6) . . ?
C44 C43 C42 121.4(6) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 117.8(7) . . ?
C43 C44 H44A 121.1 . . ?
C45 C44 H44A 121.1 . . ?
C46 C45 C44 121.1(6) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C41 121.5(6) . . ?
C45 C46 H46A 119.2 . . ?
C41 C46 H46A 119.2 . . ?
C42 C47 C48 119.3(5) . . ?
C42 C47 C68 125.4(5) . . ?
C48 C47 C68 92.2(5) . . ?
C42 C47 H47A 106.0 . . ?
C48 C47 H47A 106.0 . . ?
C68 C47 H47A 106.0 . . ?
N3 C48 C49 103.1(5) . . ?
N3 C48 C47 115.5(5) . . ?
C49 C48 C47 116.3(5) . . ?
N3 C48 C67 122.1(5) . . ?
C49 C48 C67 112.4(5) . . ?
C47 C48 C67 87.9(4) . . ?
O15 C49 O16 122.9(6) . . ?
O15 C49 C48 130.5(6) . . ?
O16 C49 C48 106.6(5) . . ?
N3 C50 O16 114.3(5) . . ?
N3 C50 C51 131.1(6) . . ?
O16 C50 C51 114.4(6) . . ?
C52 C51 C56 119.1(6) . . ?
C52 C51 C50 120.6(6) . . ?
C56 C51 C50 120.1(6) . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
O17 C54 C53 125.7(6) . . ?
O17 C54 C55 114.8(6) . . ?
C53 C54 C55 119.5(6) . . ?
O18 C55 C56 125.3(6) . . ?
O18 C55 C54 115.4(6) . . ?
C56 C55 C54 119.2(6) . . ?
C55 C56 C51 120.5(6) . . ?
C55 C56 H56A 119.8 . . ?
C51 C56 H56A 119.8 . . ?
O17 C57 H57A 109.5 . . ?
O17 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O17 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O18 C58 H58A 109.5 . . ?
O18 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O18 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O13 C59 O14 128.8(6) . . ?
O13 C59 C60 115.6(6) . . ?
O14 C59 C60 115.6(6) . . ?
F8 C60 F9 108.6(8) . . ?
F8 C60 F7 106.6(8) . . ?
F9 C60 F7 105.9(8) . . ?
F8 C60 C59 113.7(7) . . ?
F9 C60 C59 111.6(7) . . ?
F7 C60 C59 109.9(7) . . ?
C66 C61 C62 117.7(6) . . ?
C66 C61 Pd4 119.0(5) . . ?
C62 C61 Pd4 123.1(5) . . ?
C63 C62 C61 119.4(6) . . ?
C63 C62 C67 117.1(6) . . ?
C61 C62 C67 123.5(6) . . ?
C64 C63 C62 121.6(7) . . ?
C64 C63 H63A 119.2 . . ?
C62 C63 H63A 119.2 . . ?
C63 C64 C65 119.4(7) . . ?
C63 C64 H64A 120.3 . . ?
C65 C64 H64A 120.3 . . ?
C64 C65 C66 119.8(7) . . ?
C64 C65 H65A 120.1 . . ?
C66 C65 H65A 120.1 . . ?
C65 C66 C61 122.0(7) . . ?
C65 C66 H66A 119.0 . . ?
C61 C66 H66A 119.0 . . ?
C62 C67 C68 120.6(5) . . ?
C62 C67 C48 122.1(5) . . ?
C68 C67 C48 90.5(4) . . ?
C62 C67 H67A 107.4 . . ?
C68 C67 H67A 107.4 . . ?
C48 C67 H67A 107.4 . . ?
N4 C68 C69 102.8(5) . . ?
N4 C68 C67 114.9(5) . . ?
C69 C68 C67 116.0(5) . . ?
N4 C68 C47 124.0(5) . . ?
C69 C68 C47 112.2(5) . . ?
C67 C68 C47 87.5(5) . . ?
O20 C69 O19 121.0(6) . . ?
O20 C69 C68 131.1(6) . . ?
O19 C69 C68 107.9(5) . . ?
N4 C70 O19 115.0(5) . . ?
N4 C70 C71 130.9(6) . . ?
O19 C70 C71 113.9(5) . . ?
C72 C71 C76 119.4(6) . . ?
C72 C71 C70 120.7(6) . . ?
C76 C71 C70 119.8(6) . . ?
C71 C72 C73 120.3(6) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C72 C73 C74 120.2(6) . . ?
C72 C73 H73A 119.9 . . ?
C74 C73 H73A 119.9 . . ?
O24 C74 C73 125.5(6) . . ?
O24 C74 C75 114.9(6) . . ?
C73 C74 C75 119.6(6) . . ?
O23 C75 C76 124.3(6) . . ?
O23 C75 C74 115.7(6) . . ?
C76 C75 C74 120.0(6) . . ?
C75 C76 C71 120.5(6) . . ?
C75 C76 H76A 119.7 . . ?
C71 C76 H76A 119.7 . . ?
O23 C77 H77A 109.5 . . ?
O23 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O23 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O24 C78 H78A 109.5 . . ?
O24 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O24 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O22 C79 O21 129.7(6) . . ?
O22 C79 C80 114.2(6) . . ?
O21 C79 C80 116.1(6) . . ?
F11 C80 F10B 46.1(17) . . ?
F11 C80 F12B 128.4(14) . . ?
F10B C80 F12B 104.0(19) . . ?
F11 C80 F12 110.2(17) . . ?
F10B C80 F12 131.4(16) . . ?
F12B C80 F12 52.8(16) . . ?
F11 C80 F11B 68.1(16) . . ?
F10B C80 F11B 111.2(18) . . ?
F12B C80 F11B 101.6(17) . . ?
F12 C80 F11B 51.0(17) . . ?
F11 C80 F10 106.7(18) . . ?
F10B C80 F10 63.1(16) . . ?
F12B C80 F10 49.6(17) . . ?
F12 C80 F10 101.3(19) . . ?
F11B C80 F10 140.8(15) . . ?
F11 C80 C79 116.3(10) . . ?
F10B C80 C79 115.3(13) . . ?
F12B C80 C79 114.8(11) . . ?
F12 C80 C79 113.3(12) . . ?
F11B C80 C79 109.0(11) . . ?
F10 C80 C79 107.7(12) . . ?
C80 F10 C78 119.1(14) . 2_656 ?
Cl2 C201 Cl1 113.2(4) . . ?
Cl2 C201 H20A 108.9 . . ?
Cl1 C201 H20A 108.9 . . ?
Cl2 C201 H20B 108.9 . . ?
Cl1 C201 H20B 108.9 . . ?
H20A C201 H20B 107.7 . . ?
Cl4 C202 Cl3 110.8(6) . . ?
Cl4 C202 H20C 109.5 . . ?
Cl3 C202 H20C 109.5 . . ?
Cl4 C202 H20D 109.5 . . ?
Cl3 C202 H20D 109.5 . . ?
H20C C202 H20D 108.1 . . ?
Cl6 C203 Cl5 111.2(4) . . ?
Cl6 C203 H20E 109.4 . . ?
Cl5 C203 H20E 109.4 . . ?
Cl6 C203 H20F 109.4 . . ?
Cl5 C203 H20F 109.4 . . ?
H20E C203 H20F 108.0 . . ?
Cl8 C204 Cl7 113.1(6) . . ?
Cl8 C204 H20G 109.0 . . ?
Cl7 C204 H20G 109.0 . . ?
Cl8 C204 H20H 109.0 . . ?
Cl7 C204 H20H 109.0 . . ?
H20G C204 H20H 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.122

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.360 0.473 0.236 24.7 1.4
2 0.375 0.952 0.125 7.2 0.2
3 0.501 0.001 0.998 38.0 1.9
4 0.639 0.527 0.764 24.7 1.3
5 0.630 0.048 0.871 6.3 0.1
_platon_squeeze_details          
; ?
;