# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        M.Lattman
_publ_contact_author_email       mlattman@smu.edu
loop_
_publ_author_name
B.Rios
P.Sood
Y.Klichko
M.Koutha
D.Powell
M.Lattman

#===END

data_compound_3PtCl2_
_database_code_depnum_ccdc_archive 'CCDC 836670'
#TrackingRef '- LattmanDalton1rev29mar2012a.cif'

#data_11005

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H76 Cl2 O5 P2 Pt, 3(C H4 O)'
_chemical_formula_sum            'C70 H88 Cl2 O8 P2 Pt'
_chemical_formula_weight         1385.33

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.4596(14)
_cell_length_b                   15.9029(18)
_cell_length_c                   17.1665(18)
_cell_angle_alpha                97.391(2)
_cell_angle_beta                 98.535(2)
_cell_angle_gamma                97.493(3)
_cell_volume                     3296.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8323
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4162
_exptl_absorpt_correction_T_max  0.5538
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
;
Two methanol solvent sites were severely disordered and
were found to be best modeled using the Squeeze program.

The hydrogens bound to oxygens were located on a difference
map, the hydrogens on the methanol carbon were located on
a difference map and their positions were optimized by
geometry.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46574
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         28.31
_reflns_number_total             16310
_reflns_number_gt                14365
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
Restraints:
sadi 0.004 c18 c19 c18 c20 c18 c21 c18 c19' c18 c20' c18 c21'
sadi 0.009 c15 c19 c15 c20 c15 c21 c15 c19' c15 c20' c15 c21'
sadi 0.009 c19 c20 c20 c21 c21 c19 c19' c20' c20' c21' c21' c19'

sadi 0.004 c40 c41 c40 c42 c40 c43 c40 c41' c40 c42' c40 c43'
sadi 0.009 c37 c41 c37 c42 c37 c43 c37 c41' c37 c42' c37 c43'
sadi 0.009 c41 c42 c42 c43 c43 c41 c41' c42' c42' c43' c43' c41'
delu 0.009 c15 c18 > c21'
delu 0.009 c37 c40 > c43'
simu 0.009 c15 c18 > c21' c37 c40 > c43'
;

_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^)+(0.0480P)^2^+4.8000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16310
_refine_ls_number_parameters     774
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.185985(12) 0.280762(9) 0.424908(8) 0.01828(5) Uani 1 1 d . . .
Cl1 Cl 0.19473(10) 0.22066(6) 0.54273(5) 0.0331(2) Uani 1 1 d . . .
Cl2 Cl 0.25331(9) 0.41648(6) 0.50177(5) 0.0273(2) Uani 1 1 d . . .
P1 P 0.11666(8) 0.14733(6) 0.36744(5) 0.01811(18) Uani 1 1 d . . .
P2 P 0.17063(8) 0.35372(6) 0.32315(5) 0.01786(18) Uani 1 1 d . . .
O1 O 0.3800(2) 0.22342(19) 0.37183(17) 0.0274(6) Uani 1 1 d . . .
H1 H 0.381(4) 0.252(3) 0.343(3) 0.033 Uiso 1 1 d . . .
O2 O 0.1840(2) 0.07251(16) 0.39336(14) 0.0203(5) Uani 1 1 d . . .
O3 O 0.1015(2) 0.13333(15) 0.27273(14) 0.0172(5) Uani 1 1 d . . .
O4 O 0.1460(2) 0.29426(16) 0.23812(14) 0.0178(5) Uani 1 1 d . . .
O5 O 0.2776(2) 0.42091(16) 0.31639(14) 0.0200(5) Uani 1 1 d . . .
C1 C 0.4686(3) 0.2449(2) 0.4304(2) 0.0242(8) Uani 1 1 d . . .
C2 C 0.5307(3) 0.3272(3) 0.4462(2) 0.0260(8) Uani 1 1 d . . .
C3 C 0.6248(3) 0.3420(3) 0.5038(2) 0.0282(9) Uani 1 1 d . . .
H3 H 0.6682 0.3973 0.5141 0.034 Uiso 1 1 calc R . .
C4 C 0.6581(3) 0.2778(3) 0.5473(2) 0.0267(8) Uani 1 1 d . . .
C5 C 0.5874(3) 0.1989(2) 0.5342(2) 0.0249(8) Uani 1 1 d . . .
H5 H 0.6052 0.1560 0.5656 0.030 Uiso 1 1 calc R . .
C6 C 0.4927(3) 0.1814(2) 0.4773(2) 0.0223(8) Uani 1 1 d . . .
C7 C 0.7598(4) 0.2974(3) 0.6093(3) 0.0331(10) Uani 1 1 d . . .
C8 C 0.7986(4) 0.2161(3) 0.6376(3) 0.0426(12) Uani 1 1 d . . .
H8A H 0.7440 0.1885 0.6656 0.064 Uiso 1 1 d R . .
H8B H 0.8691 0.2322 0.6738 0.064 Uiso 1 1 d R . .
H8C H 0.8074 0.1760 0.5914 0.064 Uiso 1 1 d R . .
C9 C 0.7397(4) 0.3556(3) 0.6821(3) 0.0428(11) Uani 1 1 d . . .
H9A H 0.7224 0.4101 0.6666 0.064 Uiso 1 1 d R . .
H9B H 0.8058 0.3664 0.7230 0.064 Uiso 1 1 d R . .
H9C H 0.6781 0.3274 0.7034 0.064 Uiso 1 1 d R . .
C10 C 0.8580(4) 0.3439(3) 0.5759(3) 0.0405(11) Uani 1 1 d . . .
H10A H 0.8693 0.3087 0.5275 0.061 Uiso 1 1 d R . .
H10B H 0.9248 0.3524 0.6159 0.061 Uiso 1 1 d R . .
H10C H 0.8414 0.3997 0.5633 0.061 Uiso 1 1 d R . .
C11 C 0.4103(3) 0.1014(2) 0.4707(2) 0.0240(8) Uani 1 1 d . . .
H11A H 0.3454 0.1176 0.4925 0.029 Uiso 1 1 calc R . .
H11B H 0.4431 0.0624 0.5047 0.029 Uiso 1 1 calc R . .
C12 C 0.3714(3) 0.0523(2) 0.3872(2) 0.0231(8) Uani 1 1 d . . .
C13 C 0.2612(3) 0.0372(2) 0.3521(2) 0.0207(7) Uani 1 1 d . . .
C14 C 0.4450(3) 0.0161(3) 0.3453(2) 0.0265(8) Uani 1 1 d . . .
H14 H 0.5206 0.0269 0.3683 0.032 Uiso 1 1 calc R . .
C15 C 0.4138(3) -0.0353(2) 0.2711(2) 0.0262(8) Uani 1 1 d DU A .
C16 C 0.3014(3) -0.0518(2) 0.2406(2) 0.0262(8) Uani 1 1 d . . .
H16 H 0.2769 -0.0872 0.1905 0.031 Uiso 1 1 calc R . .
C17 C 0.2244(3) -0.0180(2) 0.2810(2) 0.0234(8) Uani 1 1 d . . .
C18 C 0.4993(3) -0.0763(2) 0.2297(2) 0.0347(9) Uani 1 1 d DU . .
C19 C 0.5886(5) -0.0073(4) 0.2163(4) 0.0477(17) Uani 0.799(9) 1 d PDU A 1
H19A H 0.6147 0.0329 0.2658 0.072 Uiso 0.799(9) 1 d PR A 1
H19B H 0.5587 0.0237 0.1743 0.072 Uiso 0.799(9) 1 d PR A 1
H19C H 0.6499 -0.0341 0.2001 0.072 Uiso 0.799(9) 1 d PR A 1
C20 C 0.5530(5) -0.1335(4) 0.2845(4) 0.0537(19) Uani 0.799(9) 1 d PDU A 1
H20A H 0.4982 -0.1817 0.2898 0.081 Uiso 0.799(9) 1 d PR A 1
H20B H 0.5818 -0.0999 0.3371 0.081 Uiso 0.799(9) 1 d PR A 1
H20C H 0.6132 -0.1555 0.2616 0.081 Uiso 0.799(9) 1 d PR A 1
C21 C 0.4479(5) -0.1320(4) 0.1508(3) 0.0526(19) Uani 0.799(9) 1 d PDU A 1
H21A H 0.5046 -0.1592 0.1278 0.079 Uiso 0.799(9) 1 d PR A 1
H21B H 0.4154 -0.0964 0.1140 0.079 Uiso 0.799(9) 1 d PR A 1
H21C H 0.3907 -0.1765 0.1598 0.079 Uiso 0.799(9) 1 d PR A 1
C19' C 0.6145(5) -0.0277(11) 0.2617(11) 0.053(5) Uani 0.201(9) 1 d PDU A 2
H19D H 0.6317 -0.0287 0.3192 0.080 Uiso 0.201(9) 1 d PR A 2
H19E H 0.6179 0.0318 0.2519 0.080 Uiso 0.201(9) 1 d PR A 2
H19F H 0.6679 -0.0551 0.2349 0.080 Uiso 0.201(9) 1 d PR A 2
C20' C 0.4963(15) -0.1698(5) 0.2416(12) 0.045(4) Uani 0.201(9) 1 d PDU A 2
H20D H 0.5587 -0.1920 0.2220 0.067 Uiso 0.201(9) 1 d PR A 2
H20E H 0.4276 -0.2036 0.2120 0.067 Uiso 0.201(9) 1 d PR A 2
H20F H 0.5008 -0.1739 0.2984 0.067 Uiso 0.201(9) 1 d PR A 2
C21' C 0.4750(14) -0.0728(14) 0.1402(4) 0.045(4) Uani 0.201(9) 1 d PDU A 2
H21D H 0.5161 -0.1119 0.1122 0.068 Uiso 0.201(9) 1 d PR A 2
H21E H 0.4972 -0.0142 0.1304 0.068 Uiso 0.201(9) 1 d PR A 2
H21F H 0.3962 -0.0901 0.1206 0.068 Uiso 0.201(9) 1 d PR A 2
C22 C 0.1035(3) -0.0543(2) 0.2549(2) 0.0253(8) Uani 1 1 d . . .
H22A H 0.0996 -0.1134 0.2270 0.030 Uiso 1 1 calc R . .
H22B H 0.0716 -0.0593 0.3039 0.030 Uiso 1 1 calc R . .
C23 C 0.0280(3) -0.0094(2) 0.2019(2) 0.0209(7) Uani 1 1 d . . .
C24 C 0.0210(3) 0.0771(2) 0.2171(2) 0.0178(7) Uani 1 1 d . . .
C25 C -0.0459(3) -0.0589(3) 0.1385(2) 0.0240(8) Uani 1 1 d . . .
H25 H -0.0405 -0.1180 0.1261 0.029 Uiso 1 1 calc R . .
C26 C -0.1272(3) -0.0257(2) 0.0923(2) 0.0217(7) Uani 1 1 d . . .
C27 C -0.1342(3) 0.0605(2) 0.1129(2) 0.0203(7) Uani 1 1 d . . .
H27 H -0.1911 0.0842 0.0841 0.024 Uiso 1 1 calc R . .
C28 C -0.0604(3) 0.1136(2) 0.1744(2) 0.0179(7) Uani 1 1 d . . .
C29 C -0.2029(3) -0.0837(3) 0.0216(2) 0.0291(9) Uani 1 1 d . . .
C30 C -0.1332(4) -0.1094(4) -0.0417(3) 0.0486(13) Uani 1 1 d . . .
H30A H -0.1815 -0.1397 -0.0902 0.073 Uiso 1 1 d R . .
H30B H -0.0830 -0.1472 -0.0214 0.073 Uiso 1 1 d R . .
H30C H -0.0907 -0.0578 -0.0539 0.073 Uiso 1 1 d R . .
C31 C -0.2545(4) -0.1668(3) 0.0481(3) 0.0451(12) Uani 1 1 d . . .
H31A H -0.2959 -0.1522 0.0909 0.068 Uiso 1 1 d R . .
H31B H -0.1962 -0.1986 0.0674 0.068 Uiso 1 1 d R . .
H31C H -0.3040 -0.2023 0.0027 0.068 Uiso 1 1 d R . .
C32 C -0.2954(4) -0.0403(4) -0.0138(3) 0.0522(14) Uani 1 1 d . . .
H32A H -0.3408 -0.0262 0.0266 0.078 Uiso 1 1 d R . .
H32B H -0.3405 -0.0791 -0.0592 0.078 Uiso 1 1 d R . .
H32C H -0.2648 0.0124 -0.0317 0.078 Uiso 1 1 d R . .
C33 C -0.0706(3) 0.2069(2) 0.1926(2) 0.0188(7) Uani 1 1 d . . .
H33A H -0.0377 0.2282 0.2489 0.023 Uiso 1 1 calc R . .
H33B H -0.1494 0.2128 0.1862 0.023 Uiso 1 1 calc R . .
C34 C -0.0157(3) 0.2624(2) 0.1402(2) 0.0196(7) Uani 1 1 d . . .
C35 C 0.0896(3) 0.3079(2) 0.1648(2) 0.0185(7) Uani 1 1 d . . .
C36 C -0.0699(3) 0.2702(3) 0.0653(2) 0.0241(8) Uani 1 1 d . . .
H36 H -0.1419 0.2396 0.0474 0.029 Uiso 1 1 calc R . .
C37 C -0.0225(3) 0.3212(2) 0.0156(2) 0.0261(8) Uani 1 1 d DU B .
C38 C 0.0822(3) 0.3663(2) 0.0438(2) 0.0213(7) Uani 1 1 d . . .
H38 H 0.1157 0.4018 0.0109 0.026 Uiso 1 1 calc R . .
C39 C 0.1403(3) 0.3614(2) 0.1189(2) 0.0184(7) Uani 1 1 d . . .
C40 C -0.0865(3) 0.3312(2) -0.0649(2) 0.0373(10) Uani 1 1 d DU . .
C41 C -0.1372(7) 0.2454(4) -0.1144(4) 0.039(2) Uani 0.567(8) 1 d PDU B 1
H41A H -0.1879 0.2546 -0.1608 0.058 Uiso 0.567(8) 1 d PR B 1
H41B H -0.1773 0.2101 -0.0821 0.058 Uiso 0.567(8) 1 d PR B 1
H41C H -0.0789 0.2159 -0.1324 0.058 Uiso 0.567(8) 1 d PR B 1
C42 C -0.1849(5) 0.3787(5) -0.0469(4) 0.038(2) Uani 0.567(8) 1 d PDU B 1
H42A H -0.1576 0.4301 -0.0074 0.058 Uiso 0.567(8) 1 d PR B 1
H42B H -0.2379 0.3403 -0.0260 0.058 Uiso 0.567(8) 1 d PR B 1
H42C H -0.2208 0.3953 -0.0962 0.058 Uiso 0.567(8) 1 d PR B 1
C43 C -0.0219(6) 0.3912(5) -0.1102(4) 0.040(2) Uani 0.567(8) 1 d PDU B 1
H43A H -0.0633 0.3894 -0.1637 0.061 Uiso 0.567(8) 1 d PR B 1
H43B H 0.0493 0.3727 -0.1143 0.061 Uiso 0.567(8) 1 d PR B 1
H43C H -0.0103 0.4499 -0.0815 0.061 Uiso 0.567(8) 1 d PR B 1
C41' C -0.1811(6) 0.2566(5) -0.0951(5) 0.035(3) Uani 0.433(8) 1 d PDU B 2
H41D H -0.2124 0.2597 -0.1503 0.053 Uiso 0.433(8) 1 d PR B 2
H41E H -0.2381 0.2606 -0.0616 0.053 Uiso 0.433(8) 1 d PR B 2
H41F H -0.1534 0.2019 -0.0926 0.053 Uiso 0.433(8) 1 d PR B 2
C42' C -0.1252(9) 0.4175(4) -0.0659(6) 0.059(3) Uani 0.433(8) 1 d PDU B 2
H42D H -0.0663 0.4629 -0.0379 0.088 Uiso 0.433(8) 1 d PR B 2
H42E H -0.1896 0.4183 -0.0394 0.088 Uiso 0.433(8) 1 d PR B 2
H42F H -0.1451 0.4270 -0.1212 0.088 Uiso 0.433(8) 1 d PR B 2
C43' C -0.0072(6) 0.3207(7) -0.1267(4) 0.047(3) Uani 0.433(8) 1 d PDU B 2
H43D H -0.0416 0.3341 -0.1778 0.070 Uiso 0.433(8) 1 d PR B 2
H43E H 0.0080 0.2615 -0.1337 0.070 Uiso 0.433(8) 1 d PR B 2
H43F H 0.0617 0.3600 -0.1074 0.070 Uiso 0.433(8) 1 d PR B 2
C44 C 0.2472(3) 0.4211(2) 0.1477(2) 0.0202(7) Uani 1 1 d . . .
H44A H 0.2716 0.4428 0.1007 0.024 Uiso 1 1 calc R . .
H44B H 0.2316 0.4710 0.1827 0.024 Uiso 1 1 calc R . .
C45 C 0.3426(3) 0.3879(2) 0.1922(2) 0.0184(7) Uani 1 1 d . . .
C46 C 0.3605(3) 0.3944(2) 0.2749(2) 0.0186(7) Uani 1 1 d . . .
C47 C 0.4201(3) 0.3581(2) 0.1503(2) 0.0239(8) Uani 1 1 d . . .
H47 H 0.4075 0.3525 0.0938 0.029 Uiso 1 1 calc R . .
C48 C 0.5174(3) 0.3360(3) 0.1898(3) 0.0269(8) Uani 1 1 d . . .
C49 C 0.5352(3) 0.3509(3) 0.2722(3) 0.0272(8) Uani 1 1 d . . .
H49 H 0.6028 0.3401 0.2998 0.033 Uiso 1 1 calc R . .
C50 C 0.4600(3) 0.3806(2) 0.3168(2) 0.0237(8) Uani 1 1 d . . .
C51 C 0.6017(3) 0.2978(3) 0.1446(3) 0.0361(10) Uani 1 1 d . . .
C52 C 0.5695(4) 0.2922(4) 0.0548(3) 0.0590(17) Uani 1 1 d . . .
H52A H 0.4949 0.2606 0.0379 0.089 Uiso 1 1 d R . .
H52B H 0.6208 0.2621 0.0281 0.089 Uiso 1 1 d R . .
H52C H 0.5720 0.3501 0.0407 0.089 Uiso 1 1 d R . .
C53 C 0.7135(3) 0.3548(3) 0.1716(3) 0.0357(10) Uani 1 1 d . . .
H53A H 0.7676 0.3319 0.1421 0.054 Uiso 1 1 d R . .
H53B H 0.7371 0.3556 0.2288 0.054 Uiso 1 1 d R . .
H53C H 0.7073 0.4133 0.1611 0.054 Uiso 1 1 d R . .
C54 C 0.6086(4) 0.2075(3) 0.1645(4) 0.0580(16) Uani 1 1 d . . .
H54A H 0.5355 0.1729 0.1508 0.087 Uiso 1 1 d R . .
H54B H 0.6356 0.2107 0.2215 0.087 Uiso 1 1 d R . .
H54C H 0.6590 0.1810 0.1338 0.087 Uiso 1 1 d R . .
C55 C 0.4896(3) 0.3997(2) 0.4071(2) 0.0260(8) Uani 1 1 d . . .
H55A H 0.5469 0.4510 0.4216 0.031 Uiso 1 1 calc R . .
H55B H 0.4239 0.4140 0.4290 0.031 Uiso 1 1 calc R . .
C56 C -0.0162(3) 0.1132(3) 0.3929(2) 0.0235(8) Uani 1 1 d . . .
C57 C -0.0469(3) 0.0320(3) 0.4113(2) 0.0272(8) Uani 1 1 d . . .
H57 H 0.0029 -0.0084 0.4107 0.033 Uiso 1 1 calc R . .
C58 C -0.1502(3) 0.0096(3) 0.4306(2) 0.0308(9) Uani 1 1 d . . .
H58 H -0.1708 -0.0461 0.4431 0.037 Uiso 1 1 calc R . .
C59 C -0.2231(4) 0.0679(3) 0.4316(3) 0.0351(10) Uani 1 1 d . . .
H59 H -0.2932 0.0525 0.4456 0.042 Uiso 1 1 calc R . .
C60 C -0.1942(4) 0.1489(3) 0.4122(3) 0.0355(10) Uani 1 1 d . . .
H60 H -0.2450 0.1886 0.4117 0.043 Uiso 1 1 calc R . .
C61 C -0.0909(3) 0.1717(3) 0.3936(2) 0.0303(9) Uani 1 1 d . . .
H61 H -0.0706 0.2274 0.3811 0.036 Uiso 1 1 calc R . .
C62 C 0.0635(3) 0.4192(2) 0.3268(2) 0.0221(7) Uani 1 1 d . . .
C63 C 0.0007(3) 0.4146(3) 0.3871(2) 0.0267(8) Uani 1 1 d . . .
H63 H 0.0184 0.3803 0.4272 0.032 Uiso 1 1 calc R . .
C64 C -0.0880(4) 0.4597(3) 0.3896(3) 0.0318(9) Uani 1 1 d . . .
H64 H -0.1276 0.4583 0.4328 0.038 Uiso 1 1 calc R . .
C65 C -0.1180(4) 0.5057(3) 0.3300(3) 0.0320(9) Uani 1 1 d . . .
H65 H -0.1795 0.5352 0.3311 0.038 Uiso 1 1 calc R . .
C66 C -0.0584(4) 0.5095(3) 0.2683(3) 0.0313(9) Uani 1 1 d . . .
H66 H -0.0795 0.5415 0.2271 0.038 Uiso 1 1 calc R . .
C67 C 0.0319(3) 0.4668(3) 0.2659(2) 0.0271(8) Uani 1 1 d . . .
H67 H 0.0721 0.4698 0.2232 0.033 Uiso 1 1 calc R . .
O1A O 0.3396(3) 0.3736(3) 0.6808(3) 0.0686(13) Uani 1 1 d . . .
H1A H 0.289(5) 0.346(4) 0.626(4) 0.082 Uiso 1 1 d . . .
C2A C 0.4504(5) 0.3754(5) 0.6733(5) 0.086(3) Uani 1 1 d . . .
H2AA H 0.4908 0.3595 0.7213 0.104 Uiso 1 1 d R . .
H2AB H 0.4817 0.4333 0.6665 0.104 Uiso 1 1 d R . .
H2AC H 0.4561 0.3346 0.6267 0.104 Uiso 1 1 d R . .

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
Pt1 0.02688(8) 0.01115(7) 0.01527(7) 0.00104(5) 0.00084(5) 0.00125(5)
Cl1 0.0596(7) 0.0198(5) 0.0182(4) 0.0046(4) 0.0029(4) 0.0025(5)
Cl2 0.0403(5) 0.0148(4) 0.0232(4) -0.0025(3) 0.0015(4) 0.0012(4)
P1 0.0240(5) 0.0125(4) 0.0165(4) 0.0022(3) 0.0005(3) 0.0010(4)
P2 0.0212(4) 0.0133(4) 0.0185(4) 0.0024(3) 0.0013(3) 0.0027(4)
O1 0.0249(14) 0.0235(16) 0.0295(15) 0.0104(12) -0.0092(12) -0.0026(12)
O2 0.0261(13) 0.0132(13) 0.0200(12) 0.0029(10) -0.0011(10) 0.0024(10)
O3 0.0196(12) 0.0131(12) 0.0166(11) 0.0012(9) -0.0025(9) 0.0006(10)
O4 0.0200(12) 0.0144(12) 0.0176(11) 0.0029(9) -0.0014(10) 0.0021(10)
O5 0.0238(13) 0.0130(12) 0.0218(12) 0.0037(10) 0.0006(10) 0.0006(10)
C1 0.0264(19) 0.0176(19) 0.0230(17) -0.0003(14) -0.0067(15) -0.0018(15)
C2 0.029(2) 0.020(2) 0.0262(18) 0.0057(15) -0.0047(16) -0.0005(16)
C3 0.032(2) 0.018(2) 0.0291(19) 0.0050(16) -0.0055(17) -0.0057(16)
C4 0.026(2) 0.018(2) 0.0298(19) 0.0016(16) -0.0080(16) -0.0007(16)
C5 0.029(2) 0.0172(19) 0.0260(18) 0.0051(15) -0.0050(16) 0.0038(16)
C6 0.0253(19) 0.0151(18) 0.0226(17) 0.0013(14) -0.0038(15) -0.0008(15)
C7 0.040(2) 0.022(2) 0.032(2) 0.0085(17) -0.0085(18) -0.0012(18)
C8 0.041(3) 0.034(3) 0.048(3) 0.012(2) -0.009(2) 0.004(2)
C9 0.050(3) 0.040(3) 0.035(2) 0.006(2) -0.002(2) 0.005(2)
C10 0.038(3) 0.039(3) 0.040(2) 0.008(2) -0.005(2) -0.001(2)
C11 0.030(2) 0.0154(19) 0.0224(17) 0.0041(14) -0.0070(15) -0.0008(16)
C12 0.0264(19) 0.0146(18) 0.0241(17) 0.0045(14) -0.0074(15) -0.0010(15)
C13 0.0261(19) 0.0129(18) 0.0210(16) 0.0050(14) -0.0031(14) 0.0010(14)
C14 0.0245(19) 0.022(2) 0.0292(19) 0.0043(16) -0.0079(16) 0.0026(16)
C15 0.0261(19) 0.021(2) 0.0291(18) 0.0009(15) -0.0033(15) 0.0070(16)
C16 0.030(2) 0.0169(19) 0.0268(18) -0.0026(15) -0.0068(16) 0.0061(16)
C17 0.0268(19) 0.0135(18) 0.0257(18) 0.0021(14) -0.0072(15) 0.0014(15)
C18 0.033(2) 0.030(2) 0.038(2) -0.0043(18) -0.0029(18) 0.0099(18)
C19 0.051(4) 0.039(4) 0.053(4) -0.005(3) 0.024(3) 0.000(3)
C20 0.053(4) 0.039(4) 0.076(4) 0.007(3) 0.014(3) 0.031(3)
C21 0.042(4) 0.050(4) 0.058(4) -0.024(3) 0.004(3) 0.016(3)
C19' 0.035(6) 0.047(10) 0.071(11) -0.010(10) 0.012(8) -0.001(8)
C20' 0.050(10) 0.027(6) 0.057(10) -0.009(7) 0.014(9) 0.012(7)
C21' 0.042(9) 0.052(11) 0.044(6) -0.005(7) 0.020(7) 0.011(9)
C22 0.0246(19) 0.0159(19) 0.0305(19) -0.0011(15) -0.0075(16) 0.0030(15)
C23 0.0200(17) 0.0177(19) 0.0225(17) -0.0003(14) -0.0011(14) 0.0028(15)
C24 0.0165(16) 0.0178(18) 0.0165(15) -0.0011(13) -0.0001(13) -0.0005(14)
C25 0.0221(18) 0.0181(19) 0.0280(18) -0.0037(15) -0.0012(15) 0.0027(15)
C26 0.0167(17) 0.022(2) 0.0229(17) -0.0034(14) 0.0007(14) 0.0020(15)
C27 0.0163(16) 0.023(2) 0.0204(16) 0.0038(14) -0.0003(13) 0.0017(15)
C28 0.0178(16) 0.0173(18) 0.0193(16) 0.0022(13) 0.0049(13) 0.0031(14)
C29 0.0216(19) 0.033(2) 0.0273(19) -0.0065(17) -0.0039(16) 0.0028(17)
C30 0.039(3) 0.062(4) 0.036(2) -0.016(2) 0.003(2) 0.002(2)
C31 0.036(3) 0.044(3) 0.044(3) -0.008(2) -0.004(2) -0.006(2)
C32 0.040(3) 0.056(4) 0.048(3) -0.015(3) -0.019(2) 0.013(3)
C33 0.0148(16) 0.0182(18) 0.0227(16) 0.0034(14) 0.0018(13) 0.0010(14)
C34 0.0189(17) 0.0174(18) 0.0219(16) 0.0037(14) 0.0000(14) 0.0042(14)
C35 0.0215(17) 0.0163(18) 0.0180(15) 0.0028(13) -0.0008(13) 0.0082(14)
C36 0.0199(18) 0.024(2) 0.0248(18) 0.0057(15) -0.0047(15) -0.0018(15)
C37 0.0236(18) 0.031(2) 0.0233(17) 0.0083(16) -0.0010(14) 0.0048(16)
C38 0.0212(18) 0.0196(19) 0.0234(17) 0.0071(14) 0.0017(14) 0.0025(15)
C39 0.0168(16) 0.0162(18) 0.0228(16) 0.0046(14) 0.0018(14) 0.0045(14)
C40 0.031(2) 0.045(2) 0.029(2) 0.0155(18) -0.0124(17) -0.0080(18)
C41 0.070(6) 0.019(3) 0.021(4) -0.007(3) -0.015(4) 0.016(4)
C42 0.054(5) 0.024(4) 0.038(4) 0.018(3) -0.009(3) 0.016(4)
C43 0.047(4) 0.043(5) 0.024(3) 0.012(3) -0.011(3) -0.007(4)
C41' 0.051(6) 0.032(5) 0.016(4) -0.004(4) -0.007(4) 0.002(5)
C42' 0.079(7) 0.036(5) 0.047(6) 0.019(5) -0.036(5) 0.001(5)
C43' 0.053(6) 0.049(7) 0.029(4) 0.022(5) -0.013(4) -0.016(5)
C44 0.0193(17) 0.0201(19) 0.0213(16) 0.0073(14) 0.0001(14) 0.0028(15)
C45 0.0157(16) 0.0128(17) 0.0252(17) 0.0053(14) -0.0009(14) -0.0007(13)
C46 0.0186(17) 0.0092(16) 0.0261(17) 0.0036(13) -0.0015(14) -0.0003(13)
C47 0.0205(18) 0.021(2) 0.0290(19) 0.0038(15) 0.0024(15) 0.0006(15)
C48 0.0173(18) 0.021(2) 0.040(2) -0.0001(17) -0.0003(16) 0.0019(15)
C49 0.0200(18) 0.020(2) 0.039(2) 0.0068(17) -0.0038(16) 0.0039(16)
C50 0.0233(18) 0.0135(18) 0.0297(19) 0.0054(15) -0.0077(15) -0.0021(15)
C51 0.0198(19) 0.033(2) 0.051(3) -0.008(2) 0.0005(18) 0.0067(18)
C52 0.030(3) 0.089(5) 0.052(3) -0.026(3) 0.006(2) 0.019(3)
C53 0.023(2) 0.031(2) 0.052(3) 0.001(2) 0.0053(19) 0.0036(18)
C54 0.029(2) 0.028(3) 0.112(5) -0.007(3) 0.011(3) 0.006(2)
C55 0.030(2) 0.0159(19) 0.0275(19) 0.0043(15) -0.0069(16) -0.0009(16)
C56 0.0246(19) 0.023(2) 0.0211(17) 0.0041(15) 0.0016(15) -0.0011(16)
C57 0.027(2) 0.022(2) 0.0294(19) 0.0055(16) -0.0018(16) -0.0001(16)
C58 0.031(2) 0.023(2) 0.035(2) 0.0087(17) 0.0005(17) -0.0081(17)
C59 0.027(2) 0.039(3) 0.038(2) 0.007(2) 0.0058(18) -0.0009(19)
C60 0.032(2) 0.037(3) 0.039(2) 0.006(2) 0.0080(19) 0.011(2)
C61 0.033(2) 0.027(2) 0.034(2) 0.0090(17) 0.0108(18) 0.0060(18)
C62 0.0254(19) 0.0155(18) 0.0258(18) 0.0034(14) 0.0033(15) 0.0054(15)
C63 0.033(2) 0.0169(19) 0.031(2) 0.0029(16) 0.0080(17) 0.0065(16)
C64 0.031(2) 0.030(2) 0.035(2) -0.0004(18) 0.0091(18) 0.0098(18)
C65 0.030(2) 0.026(2) 0.041(2) 0.0016(18) 0.0071(18) 0.0093(18)
C66 0.036(2) 0.020(2) 0.037(2) 0.0036(17) 0.0010(18) 0.0079(18)
C67 0.030(2) 0.020(2) 0.0303(19) 0.0011(16) 0.0049(16) 0.0030(16)
O1A 0.049(2) 0.094(4) 0.054(2) -0.013(2) -0.0005(19) 0.013(2)
C2A 0.055(4) 0.086(6) 0.122(7) 0.058(5) -0.003(4) 0.001(4)

_geom_special_details            
;
;

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
Pt1 P2 2.2168(9) . ?
Pt1 P1 2.2255(10) . ?
Pt1 Cl1 2.3400(9) . ?
Pt1 Cl2 2.3600(10) . ?
P1 O3 1.592(2) . ?
P1 O2 1.613(3) . ?
P1 C56 1.808(4) . ?
P2 O4 1.598(3) . ?
P2 O5 1.624(3) . ?
P2 C62 1.800(4) . ?
O1 C1 1.353(4) . ?
O1 H1 0.71(5) . ?
O2 C13 1.408(5) . ?
O3 C24 1.408(4) . ?
O4 C35 1.404(4) . ?
O5 C46 1.416(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.389(5) . ?
C2 C55 1.515(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 C7 1.500(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.507(5) . ?
C7 C9 1.528(7) . ?
C7 C8 1.549(6) . ?
C7 C10 1.567(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9801 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9801 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.384(6) . ?
C12 C13 1.392(5) . ?
C13 C17 1.388(5) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(5) . ?
C15 C18 1.534(6) . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(5) . ?
C18 C21 1.522(4) . ?
C18 C19 1.522(4) . ?
C18 C20' 1.523(5) . ?
C18 C19' 1.525(5) . ?
C18 C21' 1.531(5) . ?
C18 C20 1.534(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9799 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9801 . ?
C20 H20C 0.9799 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9801 . ?
C21 H21C 0.9800 . ?
C19' H19D 0.9801 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9799 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9799 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9799 . ?
C21' H21F 0.9801 . ?
C22 C23 1.519(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.383(5) . ?
C23 C25 1.395(5) . ?
C24 C28 1.394(5) . ?
C25 C26 1.394(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 C29 1.535(5) . ?
C27 C28 1.398(5) . ?
C27 H27 0.9500 . ?
C28 C33 1.503(5) . ?
C29 C32 1.510(6) . ?
C29 C30 1.536(6) . ?
C29 C31 1.545(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9799 . ?
C30 H30C 0.9799 . ?
C31 H31A 0.9801 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.510(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.389(5) . ?
C34 C35 1.390(5) . ?
C35 C39 1.387(5) . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 C40 1.527(5) . ?
C38 C39 1.398(5) . ?
C38 H38 0.9500 . ?
C39 C44 1.508(5) . ?
C40 C42' 1.515(5) . ?
C40 C41 1.517(4) . ?
C40 C43 1.530(4) . ?
C40 C41' 1.537(5) . ?
C40 C43' 1.561(5) . ?
C40 C42 1.570(4) . ?
C41 H41A 0.9799 . ?
C41 H41B 0.9801 . ?
C41 H41C 0.9799 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9799 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9799 . ?
C43 H43C 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9799 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9799 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9799 . ?
C44 C45 1.508(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.382(5) . ?
C45 C46 1.393(5) . ?
C46 C50 1.397(5) . ?
C47 C48 1.408(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(6) . ?
C48 C51 1.537(6) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.521(5) . ?
C51 C52 1.522(7) . ?
C51 C54 1.528(7) . ?
C51 C53 1.532(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9801 . ?
C53 H53A 0.9801 . ?
C53 H53B 0.9799 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9799 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.388(5) . ?
C56 C61 1.399(6) . ?
C57 C58 1.389(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.391(5) . ?
C62 C67 1.407(5) . ?
C63 C64 1.396(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.391(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
O1A C2A 1.403(8) . ?
O1A H1A 1.06(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 102.61(3) . . ?
P2 Pt1 Cl1 171.80(3) . . ?
P1 Pt1 Cl1 83.75(3) . . ?
P2 Pt1 Cl2 84.42(3) . . ?
P1 Pt1 Cl2 172.32(3) . . ?
Cl1 Pt1 Cl2 88.97(3) . . ?
O3 P1 O2 104.51(13) . . ?
O3 P1 C56 106.73(15) . . ?
O2 P1 C56 101.72(16) . . ?
O3 P1 Pt1 114.23(10) . . ?
O2 P1 Pt1 116.64(10) . . ?
C56 P1 Pt1 111.80(13) . . ?
O4 P2 O5 102.77(13) . . ?
O4 P2 C62 107.62(15) . . ?
O5 P2 C62 103.80(16) . . ?
O4 P2 Pt1 113.60(10) . . ?
O5 P2 Pt1 116.60(10) . . ?
C62 P2 Pt1 111.50(12) . . ?
C1 O1 H1 112(4) . . ?
C13 O2 P1 125.5(2) . . ?
C24 O3 P1 128.9(2) . . ?
C35 O4 P2 130.2(2) . . ?
C46 O5 P2 121.1(2) . . ?
O1 C1 C2 122.1(3) . . ?
O1 C1 C6 116.4(3) . . ?
C2 C1 C6 121.4(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C55 121.1(4) . . ?
C1 C2 C55 120.3(3) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C7 122.7(3) . . ?
C3 C4 C7 120.0(4) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C11 122.1(3) . . ?
C1 C6 C11 119.5(3) . . ?
C4 C7 C9 110.1(4) . . ?
C4 C7 C8 113.1(4) . . ?
C9 C7 C8 108.0(4) . . ?
C4 C7 C10 110.8(3) . . ?
C9 C7 C10 108.6(4) . . ?
C8 C7 C10 106.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 115.8(3) . . ?
C6 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C6 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C14 C12 C13 117.7(3) . . ?
C14 C12 C11 120.2(3) . . ?
C13 C12 C11 121.9(4) . . ?
C17 C13 C12 121.5(4) . . ?
C17 C13 O2 119.1(3) . . ?
C12 C13 O2 119.2(3) . . ?
C12 C14 C15 123.3(4) . . ?
C12 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 116.5(4) . . ?
C14 C15 C18 120.5(3) . . ?
C16 C15 C18 122.8(3) . . ?
C17 C16 C15 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C13 118.5(3) . . ?
C16 C17 C22 119.3(3) . . ?
C13 C17 C22 121.2(4) . . ?
C21 C18 C19 109.9(4) . . ?
C20' C18 C19' 109.2(5) . . ?
C20' C18 C21' 108.5(5) . . ?
C19' C18 C21' 107.9(5) . . ?
C21 C18 C15 112.1(3) . . ?
C19 C18 C15 110.3(3) . . ?
C20' C18 C15 110.9(5) . . ?
C19' C18 C15 110.8(5) . . ?
C21' C18 C15 109.6(5) . . ?
C21 C18 C20 108.0(4) . . ?
C19 C18 C20 108.1(4) . . ?
C15 C18 C20 108.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.4 . . ?
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 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.4 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.4 . . ?
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 109.4 . . ?
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 . . ?
C18 C21' H21D 109.3 . . ?
C18 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.6 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23 C22 C17 121.0(3) . . ?
C23 C22 H22A 107.1 . . ?
C17 C22 H22A 107.1 . . ?
C23 C22 H22B 107.1 . . ?
C17 C22 H22B 107.1 . . ?
H22A C22 H22B 106.8 . . ?
C24 C23 C25 117.4(3) . . ?
C24 C23 C22 123.7(3) . . ?
C25 C23 C22 118.6(3) . . ?
C23 C24 C28 122.1(3) . . ?
C23 C24 O3 120.8(3) . . ?
C28 C24 O3 116.9(3) . . ?
C26 C25 C23 123.1(4) . . ?
C26 C25 H25 118.5 . . ?
C23 C25 H25 118.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 C29 123.1(3) . . ?
C25 C26 C29 120.0(3) . . ?
C26 C27 C28 122.3(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C24 C28 C27 118.0(3) . . ?
C24 C28 C33 122.2(3) . . ?
C27 C28 C33 119.8(3) . . ?
C32 C29 C26 112.3(4) . . ?
C32 C29 C30 110.3(4) . . ?
C26 C29 C30 108.4(3) . . ?
C32 C29 C31 107.8(4) . . ?
C26 C29 C31 110.4(3) . . ?
C30 C29 C31 107.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 113.7(3) . . ?
C28 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C36 C34 C35 117.5(3) . . ?
C36 C34 C33 120.7(3) . . ?
C35 C34 C33 121.8(3) . . ?
C39 C35 C34 122.9(3) . . ?
C39 C35 O4 120.5(3) . . ?
C34 C35 O4 116.6(3) . . ?
C34 C36 C37 122.4(4) . . ?
C34 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C40 121.4(3) . . ?
C36 C37 C40 120.9(3) . . ?
C37 C38 C39 122.5(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C35 C39 C38 117.1(3) . . ?
C35 C39 C44 124.5(3) . . ?
C38 C39 C44 118.0(3) . . ?
C42' C40 C37 113.5(4) . . ?
C41 C40 C37 112.2(3) . . ?
C41 C40 C43 113.7(4) . . ?
C37 C40 C43 113.3(3) . . ?
C42' C40 C41' 111.8(4) . . ?
C37 C40 C41' 111.6(4) . . ?
C42' C40 C43' 108.8(4) . . ?
C37 C40 C43' 106.7(3) . . ?
C41' C40 C43' 103.8(4) . . ?
C41 C40 C42 106.2(4) . . ?
C37 C40 C42 106.7(3) . . ?
C43 C40 C42 103.8(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.3 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.6 . . ?
C40 C42 H42B 109.4 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.4 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41' H41D 109.4 . . ?
C40 C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40 C42' H42D 109.5 . . ?
C40 C42' H42E 109.4 . . ?
H42D C42' H42E 109.5 . . ?
C40 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C40 C43' H43D 109.3 . . ?
C40 C43' H43E 109.7 . . ?
H43D C43' H43E 109.5 . . ?
C40 C43' H43F 109.4 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C45 C44 C39 119.1(3) . . ?
C45 C44 H44A 107.5 . . ?
C39 C44 H44A 107.5 . . ?
C45 C44 H44B 107.5 . . ?
C39 C44 H44B 107.5 . . ?
H44A C44 H44B 107.0 . . ?
C47 C45 C46 119.2(3) . . ?
C47 C45 C44 118.8(3) . . ?
C46 C45 C44 121.7(3) . . ?
C45 C46 C50 121.2(3) . . ?
C45 C46 O5 118.3(3) . . ?
C50 C46 O5 120.4(3) . . ?
C45 C47 C48 121.2(4) . . ?
C45 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 117.0(4) . . ?
C49 C48 C51 120.6(4) . . ?
C47 C48 C51 122.3(4) . . ?
C48 C49 C50 123.7(3) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C46 117.1(3) . . ?
C49 C50 C55 119.9(3) . . ?
C46 C50 C55 123.0(4) . . ?
C52 C51 C54 108.7(5) . . ?
C52 C51 C53 109.0(4) . . ?
C54 C51 C53 110.1(4) . . ?
C52 C51 C48 111.9(4) . . ?
C54 C51 C48 108.4(4) . . ?
C53 C51 C48 108.7(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.6 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.4 . . ?
C51 C54 H54B 109.6 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.4 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 C55 C50 114.7(3) . . ?
C2 C55 H55A 108.6 . . ?
C50 C55 H55A 108.6 . . ?
C2 C55 H55B 108.6 . . ?
C50 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C57 C56 C61 119.1(4) . . ?
C57 C56 P1 122.9(3) . . ?
C61 C56 P1 118.0(3) . . ?
C56 C57 C58 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.2(4) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C56 120.6(4) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
C63 C62 C67 118.2(3) . . ?
C63 C62 P2 118.7(3) . . ?
C67 C62 P2 122.6(3) . . ?
C62 C63 C64 121.0(4) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 120.7(4) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 119.9(4) . . ?
C66 C67 H67 120.0 . . ?
C62 C67 H67 120.0 . . ?
C2A O1A H1A 110(4) . . ?
O1A C2A H2AA 109.5 . . ?
O1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
O1A C2A H2AC 109.4 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
#Cl2 Pt1 P1 O3 169.4(2) . . . . ?
#Cl2 Pt1 P1 O2 -68.4(3) . . . . ?
#Cl2 Pt1 P1 C56 48.0(3) . . . . ?
#Cl1 Pt1 P2 O4 -154.8(3) . . . . ?
#Cl2 Pt1 P2 O4 168.71(11) . . . . ?
#Cl1 Pt1 P2 O5 86.0(3) . . . . ?
#Cl1 Pt1 P2 C62 -33.0(3) . . . . ?
P2 Pt1 P1 O3 13.37(11) . . . . ?
Cl1 Pt1 P1 O3 -171.88(11) . . . . ?
P2 Pt1 P1 O2 135.59(11) . . . . ?
Cl1 Pt1 P1 O2 -49.66(11) . . . . ?
P2 Pt1 P1 C56 -107.96(13) . . . . ?
Cl1 Pt1 P1 C56 66.79(13) . . . . ?
P1 Pt1 P2 O4 -14.42(11) . . . . ?
P1 Pt1 P2 O5 -133.66(11) . . . . ?
Cl2 Pt1 P2 O5 49.47(11) . . . . ?
P1 Pt1 P2 C62 107.39(14) . . . . ?
Cl2 Pt1 P2 C62 -69.48(14) . . . . ?
O3 P1 O2 C13 31.3(3) . . . . ?
C56 P1 O2 C13 142.3(3) . . . . ?
Pt1 P1 O2 C13 -95.8(3) . . . . ?
O2 P1 O3 C24 83.7(3) . . . . ?
C56 P1 O3 C24 -23.6(3) . . . . ?
Pt1 P1 O3 C24 -147.7(2) . . . . ?
O5 P2 O4 C35 -81.9(3) . . . . ?
C62 P2 O4 C35 27.3(3) . . . . ?
Pt1 P2 O4 C35 151.2(3) . . . . ?
O4 P2 O5 C46 -36.8(3) . . . . ?
C62 P2 O5 C46 -148.8(2) . . . . ?
Pt1 P2 O5 C46 88.2(2) . . . . ?
O1 C1 C2 C3 -175.6(4) . . . . ?
C6 C1 C2 C3 7.3(6) . . . . ?
O1 C1 C2 C55 10.2(6) . . . . ?
C6 C1 C2 C55 -166.9(4) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C55 C2 C3 C4 172.9(4) . . . . ?
C2 C3 C4 C5 -4.5(6) . . . . ?
C2 C3 C4 C7 -179.4(4) . . . . ?
C3 C4 C5 C6 4.5(6) . . . . ?
C7 C4 C5 C6 179.3(4) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C11 -172.2(4) . . . . ?
O1 C1 C6 C5 175.5(4) . . . . ?
C2 C1 C6 C5 -7.3(6) . . . . ?
O1 C1 C6 C11 -11.0(6) . . . . ?
C2 C1 C6 C11 166.2(4) . . . . ?
C5 C4 C7 C9 -102.6(5) . . . . ?
C3 C4 C7 C9 72.0(5) . . . . ?
C5 C4 C7 C8 18.3(6) . . . . ?
C3 C4 C7 C8 -167.1(4) . . . . ?
C5 C4 C7 C10 137.3(4) . . . . ?
C3 C4 C7 C10 -48.1(6) . . . . ?
C5 C6 C11 C12 -132.8(4) . . . . ?
C1 C6 C11 C12 53.9(5) . . . . ?
C6 C11 C12 C14 63.2(5) . . . . ?
C6 C11 C12 C13 -121.0(4) . . . . ?
C14 C12 C13 C17 5.4(5) . . . . ?
C11 C12 C13 C17 -170.5(3) . . . . ?
C14 C12 C13 O2 179.6(3) . . . . ?
C11 C12 C13 O2 3.6(5) . . . . ?
P1 O2 C13 C17 -73.7(4) . . . . ?
P1 O2 C13 C12 112.0(3) . . . . ?
C13 C12 C14 C15 -1.1(6) . . . . ?
C11 C12 C14 C15 174.9(3) . . . . ?
C12 C14 C15 C16 -2.0(6) . . . . ?
C12 C14 C15 C18 -177.5(3) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C18 C15 C16 C17 176.3(3) . . . . ?
C15 C16 C17 C13 3.2(6) . . . . ?
C15 C16 C17 C22 -165.8(4) . . . . ?
C12 C13 C17 C16 -6.4(5) . . . . ?
O2 C13 C17 C16 179.4(3) . . . . ?
C12 C13 C17 C22 162.3(3) . . . . ?
O2 C13 C17 C22 -11.9(5) . . . . ?
C14 C15 C18 C21 178.2(4) . . . . ?
C16 C15 C18 C21 3.0(5) . . . . ?
C14 C15 C18 C19 -59.0(5) . . . . ?
C16 C15 C18 C19 125.8(4) . . . . ?
C14 C15 C18 C20' 99.7(10) . . . . ?
C16 C15 C18 C20' -75.5(10) . . . . ?
C14 C15 C18 C19' -21.6(10) . . . . ?
C16 C15 C18 C19' 163.2(10) . . . . ?
C14 C15 C18 C21' -140.6(10) . . . . ?
C16 C15 C18 C21' 44.2(10) . . . . ?
C14 C15 C18 C20 59.1(5) . . . . ?
C16 C15 C18 C20 -116.1(4) . . . . ?
C16 C17 C22 C23 -99.0(4) . . . . ?
C13 C17 C22 C23 92.4(5) . . . . ?
C17 C22 C23 C24 -49.9(5) . . . . ?
C17 C22 C23 C25 136.2(4) . . . . ?
C25 C23 C24 C28 3.8(5) . . . . ?
C22 C23 C24 C28 -170.2(3) . . . . ?
C25 C23 C24 O3 -171.3(3) . . . . ?
C22 C23 C24 O3 14.7(5) . . . . ?
P1 O3 C24 C23 -77.9(4) . . . . ?
P1 O3 C24 C28 106.7(3) . . . . ?
C24 C23 C25 C26 -2.1(6) . . . . ?
C22 C23 C25 C26 172.2(4) . . . . ?
C23 C25 C26 C27 -1.2(6) . . . . ?
C23 C25 C26 C29 177.9(4) . . . . ?
C25 C26 C27 C28 3.1(5) . . . . ?
C29 C26 C27 C28 -176.0(3) . . . . ?
C23 C24 C28 C27 -2.1(5) . . . . ?
O3 C24 C28 C27 173.2(3) . . . . ?
C23 C24 C28 C33 177.9(3) . . . . ?
O3 C24 C28 C33 -6.8(5) . . . . ?
C26 C27 C28 C24 -1.5(5) . . . . ?
C26 C27 C28 C33 178.5(3) . . . . ?
C27 C26 C29 C32 -9.0(6) . . . . ?
C25 C26 C29 C32 171.9(4) . . . . ?
C27 C26 C29 C30 113.0(4) . . . . ?
C25 C26 C29 C30 -66.1(5) . . . . ?
C27 C26 C29 C31 -129.3(4) . . . . ?
C25 C26 C29 C31 51.6(5) . . . . ?
C24 C28 C33 C34 96.4(4) . . . . ?
C27 C28 C33 C34 -83.6(4) . . . . ?
C28 C33 C34 C36 83.8(4) . . . . ?
C28 C33 C34 C35 -96.8(4) . . . . ?
C36 C34 C35 C39 1.6(5) . . . . ?
C33 C34 C35 C39 -177.8(3) . . . . ?
C36 C34 C35 O4 -175.5(3) . . . . ?
C33 C34 C35 O4 5.0(5) . . . . ?
P2 O4 C35 C39 78.2(4) . . . . ?
P2 O4 C35 C34 -104.5(4) . . . . ?
C35 C34 C36 C37 0.0(6) . . . . ?
C33 C34 C36 C37 179.4(3) . . . . ?
C34 C36 C37 C38 -1.0(6) . . . . ?
C34 C36 C37 C40 -177.4(3) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C40 C37 C38 C39 176.9(3) . . . . ?
C34 C35 C39 C38 -2.1(5) . . . . ?
O4 C35 C39 C38 174.9(3) . . . . ?
C34 C35 C39 C44 171.0(3) . . . . ?
O4 C35 C39 C44 -11.9(5) . . . . ?
C37 C38 C39 C35 1.0(6) . . . . ?
C37 C38 C39 C44 -172.6(3) . . . . ?
C38 C37 C40 C42' -70.5(6) . . . . ?
C36 C37 C40 C42' 105.7(6) . . . . ?
C38 C37 C40 C41 133.0(5) . . . . ?
C36 C37 C40 C41 -50.8(5) . . . . ?
C38 C37 C40 C43 2.4(5) . . . . ?
C36 C37 C40 C43 178.7(5) . . . . ?
C38 C37 C40 C41' 162.0(5) . . . . ?
C36 C37 C40 C41' -21.7(6) . . . . ?
C38 C37 C40 C43' 49.3(5) . . . . ?
C36 C37 C40 C43' -134.5(5) . . . . ?
C38 C37 C40 C42 -111.1(4) . . . . ?
C36 C37 C40 C42 65.1(5) . . . . ?
C35 C39 C44 C45 46.6(5) . . . . ?
C38 C39 C44 C45 -140.3(3) . . . . ?
C39 C44 C45 C47 95.2(4) . . . . ?
C39 C44 C45 C46 -91.4(4) . . . . ?
C47 C45 C46 C50 7.1(5) . . . . ?
C44 C45 C46 C50 -166.3(3) . . . . ?
C47 C45 C46 O5 -176.8(3) . . . . ?
C44 C45 C46 O5 9.7(5) . . . . ?
P2 O5 C46 C45 80.7(4) . . . . ?
P2 O5 C46 C50 -103.3(3) . . . . ?
C46 C45 C47 C48 -1.2(6) . . . . ?
C44 C45 C47 C48 172.4(3) . . . . ?
C45 C47 C48 C49 -4.4(6) . . . . ?
C45 C47 C48 C51 176.4(4) . . . . ?
C47 C48 C49 C50 4.4(6) . . . . ?
C51 C48 C49 C50 -176.3(4) . . . . ?
C48 C49 C50 C46 1.1(6) . . . . ?
C48 C49 C50 C55 -176.7(4) . . . . ?
C45 C46 C50 C49 -7.0(5) . . . . ?
O5 C46 C50 C49 177.0(3) . . . . ?
C45 C46 C50 C55 170.7(3) . . . . ?
O5 C46 C50 C55 -5.3(5) . . . . ?
C49 C48 C51 C52 -176.3(4) . . . . ?
C47 C48 C51 C52 3.0(6) . . . . ?
C49 C48 C51 C54 63.8(5) . . . . ?
C47 C48 C51 C54 -116.9(5) . . . . ?
C49 C48 C51 C53 -55.8(5) . . . . ?
C47 C48 C51 C53 123.4(4) . . . . ?
C3 C2 C55 C50 132.6(4) . . . . ?
C1 C2 C55 C50 -53.4(5) . . . . ?
C49 C50 C55 C2 -52.3(5) . . . . ?
C46 C50 C55 C2 130.1(4) . . . . ?
O3 P1 C56 C57 96.3(3) . . . . ?
O2 P1 C56 C57 -12.9(4) . . . . ?
Pt1 P1 C56 C57 -138.1(3) . . . . ?
O3 P1 C56 C61 -83.3(3) . . . . ?
O2 P1 C56 C61 167.4(3) . . . . ?
Pt1 P1 C56 C61 42.2(3) . . . . ?
C61 C56 C57 C58 -0.4(6) . . . . ?
P1 C56 C57 C58 179.9(3) . . . . ?
C56 C57 C58 C59 0.0(6) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C61 -1.5(7) . . . . ?
C59 C60 C61 C56 1.0(7) . . . . ?
C57 C56 C61 C60 -0.1(6) . . . . ?
P1 C56 C61 C60 179.6(3) . . . . ?
O4 P2 C62 C63 122.1(3) . . . . ?
O5 P2 C62 C63 -129.4(3) . . . . ?
Pt1 P2 C62 C63 -3.1(4) . . . . ?
O4 P2 C62 C67 -50.0(4) . . . . ?
O5 P2 C62 C67 58.5(4) . . . . ?
Pt1 P2 C62 C67 -175.2(3) . . . . ?
C67 C62 C63 C64 -3.3(6) . . . . ?
P2 C62 C63 C64 -175.8(3) . . . . ?
C62 C63 C64 C65 3.4(7) . . . . ?
C63 C64 C65 C66 -1.7(7) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C65 C66 C67 C62 0.0(6) . . . . ?
C63 C62 C67 C66 1.6(6) . . . . ?
P2 C62 C67 C66 173.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 C46 0.71(5) 2.71(5) 3.382(4) 159(5) .
O1 H1 C50 0.71(5) 2.28(5) 2.894(5) 145(5) .
O1A H1A Cl1 1.06(7) 2.36(7) 3.301(5) 147(5) .
O1A H1A Cl2 1.06(7) 2.54(7) 3.289(5) 127(5) .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.671
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.113

# The largest peaks(>1e/Angstrom) and deepest holes
# in the final difference map were all located < 1 Angstrom
# from the metal.

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.500 0.500 1.000 330 114 ' '
2 0.344 0.151 0.208 18 1 ' '
3 0.655 0.849 0.792 18 1 ' '
_platon_squeeze_details          
;
;
#===END

data_compound_3Pd(OTf)2_
_database_code_depnum_ccdc_archive 'CCDC 836671'
#TrackingRef '- LattmanDalton1rev29mar2012a.cif'

#data_09088a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H76 O5 P2 Pd, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C71 H80 Cl4 F6 O11 P2 Pd S2'
_chemical_formula_weight         1597.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   17.467(5)
_cell_length_b                   15.883(4)
_cell_length_c                   25.891(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.334(14)
_cell_angle_gamma                90.00
_cell_volume                     7181(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2105
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      36.62

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2949
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11891
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.04
_diffrn_reflns_theta_max         32.88
_reflns_number_total             2560
_reflns_number_gt                1865
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART, 1998'
_computing_cell_refinement       'Bruker SAINT, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
The intensity data were truncated to 1.42 \%A because data in
higher resolution shells all had R(int) > 0.25.
;

_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^)+(0.1200P)^2^+7.0000P] 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         2560
_refine_ls_number_parameters     945
_refine_ls_number_restraints     638
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.21385(8) 0.80331(9) 0.24758(6) 0.0243(8) Uani 1 1 d U . .
P1 P 0.1166(3) 0.8622(4) 0.2912(2) 0.0238(16) Uani 1 1 d U . .
P2 P 0.3117(3) 0.8625(3) 0.2934(2) 0.0228(15) Uani 1 1 d U . .
O1 O 0.2066(6) 0.5864(7) 0.2703(4) 0.024(3) Uani 1 1 d U . .
H1 H 0.2346 0.5899 0.2975 0.028 Uiso 1 1 d R . .
O2 O 0.0395(7) 0.8109(7) 0.2797(5) 0.021(3) Uani 1 1 d U . .
O3 O 0.0994(6) 0.9598(7) 0.2814(5) 0.023(3) Uani 1 1 d U . .
O4 O 0.3285(6) 0.9584(7) 0.2841(5) 0.023(2) Uani 1 1 d U . .
O5 O 0.3871(7) 0.8081(7) 0.2862(5) 0.024(3) Uani 1 1 d U . .
C1 C 0.2115(12) 0.6511(12) 0.2372(8) 0.025(3) Uani 1 1 d U . .
C2 C 0.1442(12) 0.6840(12) 0.2166(8) 0.023(2) Uani 1 1 d U . .
C3 C 0.1440(11) 0.7418(10) 0.1763(7) 0.023(3) Uani 1 1 d U . .
H3 H 0.0971 0.7635 0.1627 0.027 Uiso 1 1 calc R . .
C4 C 0.2136(12) 0.7675(11) 0.1562(8) 0.024(3) Uani 1 1 d U . .
C5 C 0.2827(11) 0.7407(11) 0.1799(7) 0.027(3) Uani 1 1 d U . .
H5 H 0.3302 0.7627 0.1689 0.032 Uiso 1 1 calc R . .
C6 C 0.2810(12) 0.6797(11) 0.2211(8) 0.024(3) Uani 1 1 d U . .
C7 C 0.2182(11) 0.8228(12) 0.1059(8) 0.026(4) Uani 1 1 d U . .
C8 C 0.1385(9) 0.8431(10) 0.0842(7) 0.032(5) Uani 1 1 d U . .
H8A H 0.1429 0.8722 0.0510 0.047 Uiso 1 1 calc R . .
H8B H 0.1117 0.8795 0.1085 0.047 Uiso 1 1 calc R . .
H8C H 0.1096 0.7908 0.0791 0.047 Uiso 1 1 calc R . .
C9 C 0.2636(10) 0.9044(10) 0.1158(6) 0.038(6) Uani 1 1 d U . .
H9A H 0.3160 0.8905 0.1271 0.057 Uiso 1 1 calc R . .
H9B H 0.2388 0.9374 0.1427 0.057 Uiso 1 1 calc R . .
H9C H 0.2649 0.9375 0.0838 0.057 Uiso 1 1 calc R . .
C10 C 0.2607(10) 0.7709(10) 0.0657(7) 0.029(5) Uani 1 1 d U . .
H10A H 0.2602 0.8012 0.0327 0.044 Uiso 1 1 calc R . .
H10B H 0.2353 0.7163 0.0611 0.044 Uiso 1 1 calc R . .
H10C H 0.3138 0.7621 0.0775 0.044 Uiso 1 1 calc R . .
C11 C 0.0694(9) 0.6522(10) 0.2366(7) 0.021(2) Uani 1 1 d U . .
H11A H 0.0611 0.5933 0.2253 0.025 Uiso 1 1 calc R . .
H11B H 0.0708 0.6533 0.2749 0.025 Uiso 1 1 calc R . .
C12 C 0.0056(11) 0.7062(12) 0.2166(7) 0.019(3) Uani 1 1 d U . .
C13 C -0.0389(10) 0.6867(11) 0.1734(7) 0.020(3) Uani 1 1 d U . .
H13 H -0.0348 0.6308 0.1608 0.024 Uiso 1 1 calc R . .
C14 C -0.0885(11) 0.7391(12) 0.1465(8) 0.019(3) Uani 1 1 d U . .
C15 C -0.0909(10) 0.8226(11) 0.1675(7) 0.019(3) Uani 1 1 d U . .
H15 H -0.1228 0.8633 0.1509 0.022 Uiso 1 1 calc R . .
C16 C -0.0478(11) 0.8464(12) 0.2118(8) 0.017(3) Uani 1 1 d U . .
C17 C -0.0004(11) 0.7890(13) 0.2345(8) 0.019(3) Uani 1 1 d U . .
C18 C -0.1313(12) 0.7163(12) 0.0983(8) 0.027(5) Uani 1 1 d U . .
C19 C -0.0697(10) 0.6934(10) 0.0585(7) 0.036(5) Uani 1 1 d U . .
H19A H -0.0388 0.7433 0.0511 0.054 Uiso 1 1 calc R . .
H19B H -0.0948 0.6737 0.0265 0.054 Uiso 1 1 calc R . .
H19C H -0.0366 0.6489 0.0726 0.054 Uiso 1 1 calc R . .
C20 C -0.1774(10) 0.6369(10) 0.1076(7) 0.039(6) Uani 1 1 d U . .
H20A H -0.1434 0.5925 0.1209 0.059 Uiso 1 1 calc R . .
H20B H -0.2019 0.6184 0.0751 0.059 Uiso 1 1 calc R . .
H20C H -0.2169 0.6486 0.1330 0.059 Uiso 1 1 calc R . .
C21 C -0.1818(10) 0.7847(10) 0.0753(7) 0.038(6) Uani 1 1 d U . .
H21A H -0.2199 0.8015 0.1004 0.057 Uiso 1 1 calc R . .
H21B H -0.2080 0.7634 0.0440 0.057 Uiso 1 1 calc R . .
H21C H -0.1503 0.8334 0.0664 0.057 Uiso 1 1 calc R . .
C22 C -0.0479(10) 0.9365(10) 0.2297(7) 0.019(4) Uani 1 1 d U . .
H22A H -0.0442 0.9379 0.2679 0.023 Uiso 1 1 calc R . .
H22B H -0.0969 0.9633 0.2189 0.023 Uiso 1 1 calc R . .
C23 C 0.0183(12) 0.9865(12) 0.2077(9) 0.021(5) Uani 1 1 d U . .
C24 C 0.0055(11) 1.0240(10) 0.1598(8) 0.016(5) Uani 1 1 d U . .
H24 H -0.0423 1.0158 0.1421 0.019 Uiso 1 1 calc R . .
C25 C 0.0615(11) 1.0735(11) 0.1372(8) 0.018(4) Uani 1 1 d U . .
C26 C 0.1289(10) 1.0846(10) 0.1662(7) 0.019(3) Uani 1 1 d U . .
H26 H 0.1671 1.1198 0.1520 0.022 Uiso 1 1 calc R . .
C27 C 0.1449(11) 1.0487(11) 0.2140(8) 0.019(3) Uani 1 1 d U . .
C28 C 0.0883(13) 0.9951(12) 0.2312(8) 0.021(5) Uani 1 1 d U . .
C29 C 0.0515(11) 1.1174(12) 0.0847(8) 0.022(5) Uani 1 1 d U . .
C30 C -0.0264(10) 1.0928(11) 0.0582(7) 0.041(6) Uani 1 1 d U . .
H30A H -0.0306 1.0313 0.0565 0.061 Uiso 1 1 calc R . .
H30B H -0.0290 1.1162 0.0232 0.061 Uiso 1 1 calc R . .
H30C H -0.0686 1.1154 0.0783 0.061 Uiso 1 1 calc R . .
C31 C 0.0548(11) 1.2107(10) 0.0914(7) 0.042(6) Uani 1 1 d U . .
H31A H 0.0126 1.2290 0.1130 0.064 Uiso 1 1 calc R . .
H31B H 0.0503 1.2380 0.0575 0.064 Uiso 1 1 calc R . .
H31C H 0.1037 1.2263 0.1081 0.064 Uiso 1 1 calc R . .
C32 C 0.1155(10) 1.0864(10) 0.0477(7) 0.039(6) Uani 1 1 d U . .
H32A H 0.1659 1.1009 0.0626 0.058 Uiso 1 1 calc R . .
H32B H 0.1088 1.1137 0.0140 0.058 Uiso 1 1 calc R . .
H32C H 0.1118 1.0252 0.0435 0.058 Uiso 1 1 calc R . .
C33 C 0.2156(10) 1.0718(10) 0.2441(7) 0.022(3) Uani 1 1 d U . .
H33A H 0.2155 1.0395 0.2768 0.026 Uiso 1 1 calc R . .
H33B H 0.2115 1.1321 0.2533 0.026 Uiso 1 1 calc R . .
C34 C 0.2921(11) 1.0588(12) 0.2199(8) 0.021(3) Uani 1 1 d U . .
C35 C 0.3141(11) 1.1082(11) 0.1760(7) 0.025(3) Uani 1 1 d U . .
H35 H 0.2793 1.1492 0.1627 0.030 Uiso 1 1 calc R . .
C36 C 0.3836(12) 1.0983(12) 0.1526(8) 0.027(3) Uani 1 1 d U . .
C37 C 0.4343(11) 1.0404(11) 0.1739(7) 0.025(3) Uani 1 1 d U . .
H37 H 0.4826 1.0335 0.1584 0.030 Uiso 1 1 calc R . .
C38 C 0.4180(12) 0.9919(12) 0.2168(8) 0.021(3) Uani 1 1 d U . .
C39 C 0.3440(12) 1.0035(12) 0.2384(8) 0.023(5) Uani 1 1 d U . .
C40 C 0.4061(11) 1.1546(12) 0.1066(8) 0.031(3) Uani 1 1 d U . .
C41 C 0.3405(10) 1.2066(11) 0.0855(7) 0.048(6) Uani 1 1 d U . .
H41A H 0.3263 1.2489 0.1111 0.072 Uiso 1 1 calc R . .
H41B H 0.2965 1.1700 0.0780 0.072 Uiso 1 1 calc R . .
H41C H 0.3559 1.2348 0.0538 0.072 Uiso 1 1 calc R . .
C42 C 0.4716(10) 1.2126(10) 0.1255(7) 0.043(4) Uani 1 1 d U . .
H42A H 0.4875 1.2488 0.0970 0.065 Uiso 1 1 calc R . .
H42B H 0.5152 1.1783 0.1374 0.065 Uiso 1 1 calc R . .
H42C H 0.4540 1.2477 0.1540 0.065 Uiso 1 1 calc R . .
C43 C 0.4353(10) 1.0964(11) 0.0627(7) 0.047(5) Uani 1 1 d U . .
H43A H 0.3958 1.0547 0.0538 0.071 Uiso 1 1 calc R . .
H43B H 0.4820 1.0675 0.0746 0.071 Uiso 1 1 calc R . .
H43C H 0.4463 1.1305 0.0322 0.071 Uiso 1 1 calc R . .
C44 C 0.4772(10) 0.9363(10) 0.2391(7) 0.025(4) Uani 1 1 d U . .
H44A H 0.4720 0.9355 0.2771 0.030 Uiso 1 1 calc R . .
H44B H 0.5281 0.9602 0.2317 0.030 Uiso 1 1 calc R . .
C45 C 0.4740(11) 0.8460(12) 0.2192(8) 0.017(3) Uani 1 1 d U . .
C46 C 0.5147(11) 0.8215(11) 0.1761(8) 0.028(5) Uani 1 1 d U . .
H46 H 0.5447 0.8621 0.1588 0.034 Uiso 1 1 calc R . .
C47 C 0.5128(11) 0.7392(13) 0.1577(8) 0.019(4) Uani 1 1 d U . .
C48 C 0.4641(11) 0.6837(12) 0.1824(8) 0.031(6) Uani 1 1 d U . .
H48 H 0.4600 0.6280 0.1693 0.037 Uiso 1 1 calc R . .
C49 C 0.4217(12) 0.7042(13) 0.2244(8) 0.025(5) Uani 1 1 d U . .
C50 C 0.4278(11) 0.7860(13) 0.2421(8) 0.016(3) Uani 1 1 d U . .
C51 C 0.5545(12) 0.7127(13) 0.1080(9) 0.034(5) Uani 1 1 d U . .
C52 C 0.6033(11) 0.7823(11) 0.0872(8) 0.056(6) Uani 1 1 d U . .
H52A H 0.6289 0.7627 0.0561 0.084 Uiso 1 1 calc R . .
H52B H 0.6418 0.7987 0.1134 0.084 Uiso 1 1 calc R . .
H52C H 0.5709 0.8309 0.0785 0.084 Uiso 1 1 calc R . .
C53 C 0.6047(10) 0.6366(11) 0.1211(7) 0.055(7) Uani 1 1 d U . .
H53A H 0.6349 0.6215 0.0911 0.083 Uiso 1 1 calc R . .
H53B H 0.5722 0.5890 0.1305 0.083 Uiso 1 1 calc R . .
H53C H 0.6392 0.6505 0.1503 0.083 Uiso 1 1 calc R . .
C54 C 0.4934(11) 0.6912(12) 0.0663(7) 0.059(7) Uani 1 1 d U . .
H54A H 0.4649 0.7422 0.0567 0.088 Uiso 1 1 calc R . .
H54B H 0.4580 0.6491 0.0798 0.088 Uiso 1 1 calc R . .
H54C H 0.5184 0.6685 0.0358 0.088 Uiso 1 1 calc R . .
C55 C 0.3593(10) 0.6506(11) 0.2430(7) 0.032(5) Uani 1 1 d U . .
H55A H 0.3588 0.6525 0.2812 0.039 Uiso 1 1 calc R . .
H55B H 0.3685 0.5916 0.2325 0.039 Uiso 1 1 calc R . .
C56 C 0.1168(10) 0.8555(11) 0.3603(7) 0.017(4) Uani 1 1 d U . .
C57 C 0.0817(10) 0.9165(11) 0.3908(8) 0.020(3) Uani 1 1 d U . .
H57 H 0.0578 0.9640 0.3750 0.024 Uiso 1 1 calc R . .
C58 C 0.0820(10) 0.9076(12) 0.4431(8) 0.036(6) Uani 1 1 d U . .
H58 H 0.0583 0.9485 0.4643 0.043 Uiso 1 1 calc R . .
C59 C 0.1164(10) 0.8396(11) 0.4644(7) 0.022(4) Uani 1 1 d U . .
H59 H 0.1169 0.8359 0.5010 0.026 Uiso 1 1 calc R . .
C60 C 0.1507(10) 0.7758(11) 0.4385(8) 0.022(4) Uani 1 1 d U . .
H60 H 0.1728 0.7287 0.4558 0.026 Uiso 1 1 calc R . .
C61 C 0.1513(10) 0.7843(11) 0.3839(8) 0.021(3) Uani 1 1 d U . .
H61 H 0.1747 0.7423 0.3634 0.026 Uiso 1 1 calc R . .
C62 C 0.3120(10) 0.8662(12) 0.3627(8) 0.021(2) Uani 1 1 d U . .
C63 C 0.2901(9) 0.9370(11) 0.3892(8) 0.021(3) Uani 1 1 d U . .
H63 H 0.2707 0.9845 0.3708 0.026 Uiso 1 1 calc R . .
C64 C 0.2963(9) 0.9388(11) 0.4425(8) 0.021(3) Uani 1 1 d U . .
H64 H 0.2791 0.9866 0.4610 0.026 Uiso 1 1 calc R . .
C65 C 0.3269(10) 0.8725(12) 0.4679(8) 0.023(4) Uani 1 1 d U . .
H65 H 0.3338 0.8775 0.5043 0.027 Uiso 1 1 calc R . .
C66 C 0.3484(10) 0.7995(11) 0.4458(8) 0.024(5) Uani 1 1 d U . .
H66 H 0.3674 0.7529 0.4652 0.029 Uiso 1 1 calc R . .
C67 C 0.3401(10) 0.7985(11) 0.3911(8) 0.023(3) Uani 1 1 d U . .
H67 H 0.3546 0.7491 0.3731 0.028 Uiso 1 1 calc R . .
S1M S 0.3115(4) 0.5120(4) 0.3743(2) 0.032(2) Uani 1 1 d U . .
O1M O 0.2917(7) 0.5969(8) 0.3549(5) 0.037(4) Uani 1 1 d U . .
O2M O 0.3905(8) 0.4922(8) 0.3780(5) 0.047(4) Uani 1 1 d U . .
O3M O 0.2618(8) 0.4469(8) 0.3548(5) 0.049(4) Uani 1 1 d U . .
C1M C 0.2810(17) 0.5225(19) 0.4431(10) 0.035(5) Uani 1 1 d U . .
F1M F 0.2933(7) 0.4494(7) 0.4668(4) 0.050(3) Uani 1 1 d U . .
F2M F 0.2112(8) 0.5439(8) 0.4463(5) 0.086(4) Uani 1 1 d U . .
F3M F 0.3263(8) 0.5802(8) 0.4659(5) 0.073(4) Uani 1 1 d U . .
S1N S 0.1588(4) 0.5397(4) 0.1152(3) 0.048(2) Uani 1 1 d U . .
O1N O 0.1156(8) 0.6023(9) 0.0910(5) 0.057(5) Uani 1 1 d U . .
O2N O 0.1225(12) 0.5063(9) 0.1595(6) 0.119(6) Uani 1 1 d U . .
O3N O 0.2369(10) 0.5576(9) 0.1237(7) 0.109(6) Uani 1 1 d U . .
C1N C 0.1587(14) 0.4488(15) 0.0734(10) 0.038(4) Uani 1 1 d U . .
F1N F 0.2025(7) 0.3891(7) 0.0879(4) 0.076(4) Uani 1 1 d U . .
F2N F 0.1877(7) 0.4737(7) 0.0274(5) 0.078(4) Uani 1 1 d U . .
F3N F 0.0915(8) 0.4248(8) 0.0615(6) 0.134(6) Uani 1 1 d U . .
Cl1S Cl 0.4829(5) 0.4474(5) 0.1189(4) 0.078(3) Uani 0.668(6) 1 d PDU A 1
C2S C 0.3898(9) 0.437(2) 0.0946(6) 0.076(4) Uani 0.668(6) 1 d PDU A 1
H2S1 H 0.3600 0.4878 0.1044 0.091 Uiso 0.668(6) 1 calc PR A 1
H2S2 H 0.3655 0.3878 0.1105 0.091 Uiso 0.668(6) 1 calc PR A 1
Cl3S Cl 0.3863(6) 0.4264(6) 0.0279(3) 0.079(3) Uani 0.668(6) 1 d PDU A 1
Cl1' Cl 0.4039(11) 0.4483(11) 0.1484(6) 0.074(3) Uani 0.332(6) 1 d PDU A 2
C2S' C 0.3763(14) 0.468(5) 0.0846(8) 0.076(4) Uani 0.332(6) 1 d PDU A 2
H2SA H 0.3540 0.5250 0.0820 0.092 Uiso 0.332(6) 1 calc PR A 2
H2SB H 0.3361 0.4271 0.0739 0.092 Uiso 0.332(6) 1 calc PR A 2
Cl3' Cl 0.4523(13) 0.4602(13) 0.0428(7) 0.085(4) Uani 0.332(6) 1 d PDU A 2
Cl1T Cl 0.8165(8) 0.6963(12) 0.7991(9) 0.042(3) Uani 0.619(10) 1 d PDU B 3
C2T C 0.7637(6) 0.6151(17) 0.7708(18) 0.045(3) Uani 0.619(10) 1 d PDU B 3
H2TA H 0.7736 0.6138 0.7333 0.054 Uiso 0.619(10) 1 calc PR B 3
H2TB H 0.7812 0.5609 0.7858 0.054 Uiso 0.619(10) 1 calc PR B 3
Cl3T Cl 0.6659(4) 0.6255(7) 0.7796(4) 0.056(3) Uani 0.619(10) 1 d PDU B 3
Cl1" Cl 0.8130(15) 0.711(2) 0.7934(14) 0.041(3) Uani 0.381(10) 1 d PDU B 4
C2T" C 0.7544(17) 0.633(2) 0.767(3) 0.045(3) Uani 0.381(10) 1 d PDU B 4
H2TC H 0.7460 0.5881 0.7922 0.054 Uiso 0.381(10) 1 calc PR B 4
H2TD H 0.7786 0.6084 0.7360 0.054 Uiso 0.381(10) 1 calc PR B 4
Cl3" Cl 0.6679(6) 0.6803(12) 0.7491(7) 0.060(4) Uani 0.381(10) 1 d PDU B 4

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 0.0277(13) 0.0253(13) 0.0204(14) -0.0020(10) 0.0086(9) 0.0005(9)
P1 0.023(3) 0.028(4) 0.021(3) -0.001(3) 0.004(3) 0.000(3)
P2 0.024(3) 0.023(3) 0.021(3) -0.002(2) 0.012(3) -0.001(3)
O1 0.024(4) 0.025(3) 0.022(4) 0.001(3) 0.001(3) 0.000(3)
O2 0.024(4) 0.029(7) 0.012(7) 0.002(5) 0.003(5) -0.001(5)
O3 0.034(8) 0.026(5) 0.009(8) -0.004(5) 0.008(6) 0.002(4)
O4 0.025(4) 0.024(3) 0.022(3) 0.002(2) 0.003(3) 0.001(2)
O5 0.031(4) 0.031(6) 0.010(7) 0.007(5) 0.005(4) 0.010(5)
C1 0.020(3) 0.023(3) 0.031(10) 0.004(4) 0.003(4) 0.001(3)
C2 0.022(3) 0.025(3) 0.022(4) 0.002(2) 0.002(2) 0.002(2)
C3 0.029(5) 0.011(13) 0.028(8) -0.001(3) 0.004(3) 0.003(4)
C4 0.033(6) 0.017(11) 0.023(3) -0.004(3) 0.006(3) 0.000(5)
C5 0.029(5) 0.040(15) 0.012(9) -0.001(4) 0.008(3) -0.002(5)
C6 0.022(3) 0.019(7) 0.031(12) -0.001(4) 0.003(4) -0.003(3)
C7 0.032(7) 0.027(12) 0.020(4) -0.003(5) 0.000(5) -0.007(6)
C8 0.032(5) 0.032(5) 0.031(5) 0.001(3) 0.002(3) 0.000(3)
C9 0.061(13) 0.042(12) 0.012(17) 0.001(9) 0.001(12) -0.030(11)
C10 0.040(12) 0.026(13) 0.021(9) 0.010(10) 0.006(11) 0.007(10)
C11 0.021(3) 0.021(3) 0.020(4) 0.000(3) 0.001(3) 0.003(2)
C12 0.019(3) 0.018(3) 0.019(4) 0.003(3) 0.001(3) -0.001(3)
C13 0.020(4) 0.020(4) 0.021(4) 0.000(3) 0.001(3) -0.001(3)
C14 0.019(4) 0.019(4) 0.019(4) 0.000(3) 0.000(3) -0.001(3)
C15 0.019(4) 0.018(4) 0.019(4) 0.001(3) 0.000(3) -0.001(3)
C16 0.017(4) 0.017(4) 0.018(4) 0.001(3) 0.001(3) -0.001(3)
C17 0.020(4) 0.020(3) 0.018(4) 0.001(3) 0.002(3) 0.002(3)
C18 0.040(18) 0.027(11) 0.013(13) 0.001(8) -0.003(6) -0.007(7)
C19 0.053(15) 0.041(15) 0.015(10) 0.005(11) 0.004(11) 0.000(11)
C20 0.049(16) 0.044(13) 0.024(17) -0.002(11) -0.008(10) -0.024(10)
C21 0.047(16) 0.057(13) 0.010(16) 0.013(12) -0.002(9) 0.006(11)
C22 0.023(9) 0.018(6) 0.016(10) 0.000(6) 0.002(10) 0.001(7)
C23 0.023(10) 0.015(10) 0.025(15) 0.003(12) 0.002(7) 0.000(11)
C24 0.017(9) 0.011(16) 0.021(14) -0.002(10) 0.004(8) 0.003(9)
C25 0.018(4) 0.017(5) 0.018(4) 0.000(3) 0.001(3) 0.001(3)
C26 0.018(4) 0.019(5) 0.019(4) 0.000(3) 0.001(3) 0.000(3)
C27 0.020(3) 0.019(4) 0.018(4) 0.000(3) 0.001(3) 0.001(3)
C28 0.027(11) 0.024(11) 0.011(10) -0.005(8) 0.002(8) -0.005(9)
C29 0.040(13) 0.019(9) 0.008(11) -0.007(10) -0.001(5) -0.013(11)
C30 0.042(12) 0.053(15) 0.027(15) -0.003(13) -0.016(9) -0.007(12)
C31 0.067(17) 0.015(9) 0.044(18) 0.004(8) -0.019(13) 0.004(12)
C32 0.051(13) 0.045(14) 0.021(11) 0.002(12) 0.012(11) -0.002(13)
C33 0.022(3) 0.022(4) 0.022(4) 0.000(3) -0.001(2) 0.000(3)
C34 0.021(3) 0.021(4) 0.022(4) -0.002(3) -0.001(3) 0.001(3)
C35 0.025(4) 0.025(4) 0.025(4) 0.002(3) -0.001(3) 0.001(3)
C36 0.028(4) 0.029(4) 0.025(4) 0.001(3) 0.001(3) 0.003(3)
C37 0.025(4) 0.026(4) 0.025(4) 0.000(3) 0.004(3) 0.001(3)
C38 0.021(4) 0.020(4) 0.021(4) -0.002(3) 0.001(3) 0.001(3)
C39 0.031(10) 0.017(10) 0.021(10) -0.002(8) 0.008(8) 0.008(8)
C40 0.032(4) 0.032(4) 0.029(4) 0.004(3) 0.003(3) 0.001(3)
C41 0.038(10) 0.058(16) 0.048(17) 0.028(10) 0.006(10) 0.009(8)
C42 0.043(5) 0.042(5) 0.045(5) 0.003(3) 0.003(3) -0.007(3)
C43 0.062(17) 0.053(14) 0.027(10) -0.002(8) 0.010(10) 0.004(9)
C44 0.024(8) 0.016(6) 0.034(11) -0.004(5) -0.005(9) 0.000(6)
C45 0.017(4) 0.017(3) 0.017(4) -0.001(3) 0.000(3) -0.003(3)
C46 0.046(16) 0.014(8) 0.026(15) 0.006(8) 0.019(9) -0.001(10)
C47 0.019(5) 0.019(5) 0.018(5) 0.000(3) 0.000(3) 0.001(3)
C48 0.034(17) 0.019(9) 0.041(17) -0.012(9) 0.016(9) -0.010(10)
C49 0.023(6) 0.019(8) 0.033(16) -0.004(8) 0.010(10) -0.009(10)
C50 0.015(4) 0.017(4) 0.015(4) 0.001(3) 0.001(3) 0.000(3)
C51 0.012(18) 0.046(12) 0.043(14) -0.017(9) 0.013(7) 0.001(8)
C52 0.052(18) 0.063(14) 0.056(18) -0.006(13) 0.040(11) -0.005(11)
C53 0.043(17) 0.060(15) 0.06(2) -0.008(12) 0.023(11) 0.023(10)
C54 0.036(16) 0.11(2) 0.028(11) -0.034(14) 0.010(11) 0.005(12)
C55 0.019(4) 0.020(6) 0.058(14) 0.015(9) 0.008(6) -0.003(3)
C56 0.011(12) 0.020(10) 0.020(4) 0.001(4) 0.005(4) -0.005(8)
C57 0.020(5) 0.020(4) 0.020(4) 0.000(3) 0.002(3) 0.000(3)
C58 0.043(17) 0.043(13) 0.021(5) 0.006(8) 0.011(13) 0.026(10)
C59 0.022(5) 0.022(5) 0.021(4) 0.001(3) 0.001(3) 0.001(3)
C60 0.022(5) 0.021(4) 0.022(4) 0.000(3) 0.001(3) 0.001(3)
C61 0.021(5) 0.021(4) 0.022(4) -0.001(3) 0.001(3) 0.000(3)
C62 0.020(4) 0.021(3) 0.021(2) 0.000(2) 0.005(2) 0.001(3)
C63 0.023(5) 0.021(4) 0.020(3) -0.002(3) 0.000(3) 0.000(3)
C64 0.022(5) 0.022(4) 0.020(3) -0.001(3) 0.002(3) 0.001(3)
C65 0.023(5) 0.023(5) 0.022(4) 0.000(3) 0.001(3) 0.000(3)
C66 0.028(15) 0.020(9) 0.024(5) 0.003(6) 0.003(12) 0.001(10)
C67 0.023(5) 0.022(4) 0.024(4) -0.001(3) 0.001(3) 0.001(3)
S1M 0.035(6) 0.045(6) 0.017(5) 0.007(4) 0.004(5) -0.007(5)
O1M 0.051(10) 0.044(8) 0.015(10) 0.007(8) 0.009(8) 0.002(8)
O2M 0.038(7) 0.064(10) 0.039(11) 0.008(8) 0.011(10) 0.005(8)
O3M 0.071(11) 0.056(10) 0.019(10) 0.009(8) -0.003(9) -0.028(7)
C1M 0.032(12) 0.060(15) 0.012(10) 0.011(10) -0.005(15) 0.009(14)
F1M 0.079(10) 0.057(8) 0.014(7) 0.014(6) 0.004(8) 0.004(7)
F2M 0.052(9) 0.142(12) 0.067(11) 0.031(9) 0.038(8) 0.044(9)
F3M 0.121(10) 0.067(8) 0.032(8) -0.015(7) 0.004(9) -0.023(9)
S1N 0.065(7) 0.030(5) 0.049(6) -0.002(4) 0.015(5) 0.002(5)
O1N 0.081(12) 0.053(8) 0.038(12) -0.004(7) 0.015(9) 0.026(8)
O2N 0.259(18) 0.044(12) 0.057(10) 0.007(7) 0.080(12) 0.014(11)
O3N 0.074(8) 0.069(12) 0.183(17) -0.078(10) -0.040(11) 0.017(9)
C1N 0.039(5) 0.039(5) 0.037(5) -0.003(3) 0.002(3) -0.001(3)
F1N 0.127(9) 0.037(7) 0.063(10) 0.008(5) 0.021(8) 0.036(7)
F2N 0.125(10) 0.077(9) 0.035(7) 0.010(5) 0.023(7) 0.027(8)
F3N 0.038(6) 0.137(12) 0.228(18) -0.123(10) 0.026(7) -0.022(6)
Cl1S 0.079(7) 0.080(6) 0.075(7) 0.004(6) 0.002(6) -0.002(6)
C2S 0.077(7) 0.087(8) 0.062(7) 0.005(7) 0.004(7) 0.009(7)
Cl3S 0.082(7) 0.096(7) 0.060(7) 0.006(6) 0.008(6) 0.019(6)
Cl1' 0.076(7) 0.082(7) 0.064(7) 0.004(7) 0.002(6) 0.003(7)
C2S' 0.078(7) 0.089(8) 0.062(7) 0.005(7) 0.005(6) 0.011(7)
Cl3' 0.091(9) 0.097(9) 0.068(8) 0.000(8) 0.014(7) 0.016(8)
Cl1T 0.045(4) 0.044(4) 0.038(4) 0.001(3) 0.006(3) -0.004(3)
C2T 0.038(5) 0.059(7) 0.037(7) 0.003(6) -0.001(6) -0.008(5)
Cl3T 0.040(4) 0.086(7) 0.042(7) 0.010(5) -0.003(5) -0.005(5)
Cl1" 0.044(4) 0.040(5) 0.038(5) 0.002(4) 0.007(3) -0.003(3)
C2T" 0.038(5) 0.060(6) 0.037(6) 0.003(5) -0.001(5) -0.007(5)
Cl3" 0.047(5) 0.087(9) 0.046(9) 0.013(7) -0.006(6) 0.007(6)

_geom_special_details            
;
;

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 P2 2.262(6) . ?
Pd1 P1 2.263(6) . ?
Pd1 C5 2.367(18) . ?
Pd1 C2 2.381(18) . ?
Pd1 C6 2.396(18) . ?
Pd1 C3 2.396(18) . ?
Pd1 C1 2.433(19) . ?
Pd1 C4 2.43(2) . ?
P1 O2 1.595(12) . ?
P1 O3 1.598(12) . ?
P1 C56 1.793(19) . ?
P2 O4 1.570(12) . ?
P2 O5 1.591(12) . ?
P2 C62 1.795(19) . ?
O1 C1 1.342(18) . ?
O1 H1 0.8498 . ?
O2 C17 1.393(18) . ?
O3 C28 1.425(19) . ?
O4 C39 1.414(19) . ?
O5 C50 1.404(19) . ?
C1 C6 1.37(2) . ?
C1 C2 1.38(2) . ?
C2 C3 1.39(2) . ?
C2 C11 1.50(2) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 C7 1.57(2) . ?
C5 C6 1.44(2) . ?
C5 H5 0.9500 . ?
C6 C55 1.54(2) . ?
C7 C8 1.52(2) . ?
C7 C10 1.53(2) . ?
C7 C9 1.54(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.491(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.381(19) . ?
C12 C17 1.399(19) . ?
C13 C14 1.379(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.432(19) . ?
C14 C18 1.49(2) . ?
C15 C16 1.41(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(2) . ?
C16 C22 1.503(19) . ?
C18 C21 1.51(2) . ?
C18 C20 1.52(2) . ?
C18 C19 1.55(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.52(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.36(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 C29 1.53(2) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.39(2) . ?
C27 C33 1.49(2) . ?
C29 C31 1.49(2) . ?
C29 C30 1.56(2) . ?
C29 C32 1.57(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.50(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.34(2) . ?
C34 C35 1.44(2) . ?
C35 C36 1.38(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(2) . ?
C36 C40 1.55(2) . ?
C37 C38 1.38(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.43(2) . ?
C38 C44 1.47(2) . ?
C40 C41 1.50(2) . ?
C40 C42 1.54(2) . ?
C40 C43 1.56(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.53(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.39(2) . ?
C45 C46 1.39(2) . ?
C46 C47 1.39(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.39(2) . ?
C47 C51 1.55(2) . ?
C48 C49 1.37(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 C55 1.47(2) . ?
C51 C52 1.50(2) . ?
C51 C53 1.53(2) . ?
C51 C54 1.54(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.40(2) . ?
C56 C61 1.414(19) . ?
C57 C58 1.36(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.35(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.42(2) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.38(2) . ?
C62 C67 1.39(2) . ?
C63 C64 1.382(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.347(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.351(19) . ?
C65 H65 0.9500 . ?
C66 C67 1.42(2) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
S1M O2M 1.416(13) . ?
S1M O3M 1.435(12) . ?
S1M O1M 1.478(12) . ?
S1M C1M 1.88(3) . ?
C1M F2M 1.27(2) . ?
C1M F1M 1.33(2) . ?
C1M F3M 1.34(2) . ?
S1N O1N 1.387(13) . ?
S1N O3N 1.407(15) . ?
S1N O2N 1.426(16) . ?
S1N C1N 1.81(2) . ?
C1N F3N 1.27(2) . ?
C1N F1N 1.27(2) . ?
C1N F2N 1.36(2) . ?
Cl1S C2S 1.736(10) . ?
C2S Cl3S 1.737(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
Cl1' C2S' 1.736(10) . ?
C2S' Cl3' 1.736(10) . ?
C2S' H2SA 0.9900 . ?
C2S' H2SB 0.9900 . ?
Cl1T C2T 1.736(10) . ?
C2T Cl3T 1.736(10) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
Cl1" C2T" 1.737(10) . ?
C2T" Cl3" 1.737(10) . ?
C2T" H2TC 0.9900 . ?
C2T" H2TD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 97.7(2) . . ?
P2 Pd1 C5 99.9(5) . . ?
P1 Pd1 C5 160.5(5) . . ?
P2 Pd1 C2 151.8(5) . . ?
P1 Pd1 C2 96.5(5) . . ?
C5 Pd1 C2 71.4(6) . . ?
P2 Pd1 C6 97.0(5) . . ?
P1 Pd1 C6 149.3(5) . . ?
C5 Pd1 C6 35.2(5) . . ?
C2 Pd1 C6 60.1(7) . . ?
P2 Pd1 C3 159.7(5) . . ?
P1 Pd1 C3 100.2(5) . . ?
C5 Pd1 C3 61.1(6) . . ?
C2 Pd1 C3 33.8(5) . . ?
C6 Pd1 C3 71.9(6) . . ?
P2 Pd1 C1 118.8(5) . . ?
P1 Pd1 C1 117.0(5) . . ?
C5 Pd1 C1 60.6(6) . . ?
C2 Pd1 C1 33.3(5) . . ?
C6 Pd1 C1 33.0(5) . . ?
C3 Pd1 C1 60.2(6) . . ?
P2 Pd1 C4 126.2(5) . . ?
P1 Pd1 C4 126.7(5) . . ?
C5 Pd1 C4 34.1(5) . . ?
C2 Pd1 C4 59.8(6) . . ?
C6 Pd1 C4 61.3(6) . . ?
C3 Pd1 C4 33.6(5) . . ?
C1 Pd1 C4 70.2(6) . . ?
O2 P1 O3 108.1(7) . . ?
O2 P1 C56 97.9(7) . . ?
O3 P1 C56 102.2(8) . . ?
O2 P1 Pd1 109.7(5) . . ?
O3 P1 Pd1 117.6(5) . . ?
C56 P1 Pd1 119.3(7) . . ?
O4 P2 O5 110.5(7) . . ?
O4 P2 C62 97.2(8) . . ?
O5 P2 C62 98.7(8) . . ?
O4 P2 Pd1 117.7(5) . . ?
O5 P2 Pd1 109.3(5) . . ?
C62 P2 Pd1 121.5(6) . . ?
C1 O1 H1 115.9 . . ?
C17 O2 P1 133.4(12) . . ?
C28 O3 P1 123.1(12) . . ?
C39 O4 P2 131.2(12) . . ?
C50 O5 P2 131.9(11) . . ?
O1 C1 C6 121(2) . . ?
O1 C1 C2 118(2) . . ?
C6 C1 C2 121(2) . . ?
O1 C1 Pd1 133.7(13) . . ?
C6 C1 Pd1 72.0(12) . . ?
C2 C1 Pd1 71.2(11) . . ?
C1 C2 C3 122(2) . . ?
C1 C2 C11 118.5(19) . . ?
C3 C2 C11 119.6(19) . . ?
C1 C2 Pd1 75.4(12) . . ?
C3 C2 Pd1 73.7(11) . . ?
C11 C2 Pd1 126.3(13) . . ?
C2 C3 C4 119(2) . . ?
C2 C3 Pd1 72.5(11) . . ?
C4 C3 Pd1 74.7(12) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
Pd1 C3 H3 123.9 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 C7 122.3(19) . . ?
C5 C4 C7 118.0(19) . . ?
C3 C4 Pd1 71.7(12) . . ?
C5 C4 Pd1 70.4(11) . . ?
C7 C4 Pd1 132.4(12) . . ?
C4 C5 C6 119.6(19) . . ?
C4 C5 Pd1 75.6(12) . . ?
C6 C5 Pd1 73.5(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
Pd1 C5 H5 122.1 . . ?
C1 C6 C5 119(2) . . ?
C1 C6 C55 125(2) . . ?
C5 C6 C55 116.1(19) . . ?
C1 C6 Pd1 75.0(12) . . ?
C5 C6 Pd1 71.3(11) . . ?
C55 C6 Pd1 125.3(12) . . ?
C8 C7 C10 108.4(15) . . ?
C8 C7 C9 110.2(15) . . ?
C10 C7 C9 108.1(16) . . ?
C8 C7 C4 111.1(17) . . ?
C10 C7 C4 107.2(16) . . ?
C9 C7 C4 111.7(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 109.6(16) . . ?
C12 C11 H11A 109.7 . . ?
C2 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C2 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C17 115.7(19) . . ?
C13 C12 C11 123.7(19) . . ?
C17 C12 C11 119.1(19) . . ?
C14 C13 C12 127.5(19) . . ?
C14 C13 H13 116.3 . . ?
C12 C13 H13 116.3 . . ?
C13 C14 C15 113.0(19) . . ?
C13 C14 C18 125.1(19) . . ?
C15 C14 C18 121.7(19) . . ?
C16 C15 C14 122.5(18) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 C22 121(2) . . ?
C15 C16 C22 120.2(18) . . ?
C16 C17 O2 119.0(19) . . ?
C16 C17 C12 123(2) . . ?
O2 C17 C12 118.3(19) . . ?
C14 C18 C21 115.7(17) . . ?
C14 C18 C20 109.1(17) . . ?
C21 C18 C20 110.6(18) . . ?
C14 C18 C19 105.8(17) . . ?
C21 C18 C19 108.3(17) . . ?
C20 C18 C19 106.9(16) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 112.0(16) . . ?
C16 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C16 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 119(2) . . ?
C28 C23 C22 125(2) . . ?
C24 C23 C22 117(2) . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 116(2) . . ?
C26 C25 C29 119.8(19) . . ?
C24 C25 C29 124.2(19) . . ?
C27 C26 C25 125(2) . . ?
C27 C26 H26 117.3 . . ?
C25 C26 H26 117.3 . . ?
C26 C27 C28 114(2) . . ?
C26 C27 C33 120.9(19) . . ?
C28 C27 C33 125(2) . . ?
C23 C28 C27 124(2) . . ?
C23 C28 O3 118(2) . . ?
C27 C28 O3 117(2) . . ?
C31 C29 C25 110.2(16) . . ?
C31 C29 C30 109.3(17) . . ?
C25 C29 C30 110.8(16) . . ?
C31 C29 C32 110.8(16) . . ?
C25 C29 C32 109.3(17) . . ?
C30 C29 C32 106.2(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 118.8(16) . . ?
C27 C33 H33A 107.6 . . ?
C34 C33 H33A 107.6 . . ?
C27 C33 H33B 107.6 . . ?
C34 C33 H33B 107.6 . . ?
H33A C33 H33B 107.1 . . ?
C39 C34 C35 117(2) . . ?
C39 C34 C33 123(2) . . ?
C35 C34 C33 120.6(19) . . ?
C36 C35 C34 122.6(19) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 118(2) . . ?
C35 C36 C40 121.0(19) . . ?
C37 C36 C40 121(2) . . ?
C36 C37 C38 123(2) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 116(2) . . ?
C37 C38 C44 120(2) . . ?
C39 C38 C44 124(2) . . ?
C34 C39 O4 119(2) . . ?
C34 C39 C38 124(2) . . ?
O4 C39 C38 117.0(19) . . ?
C41 C40 C42 109.9(16) . . ?
C41 C40 C36 113.0(17) . . ?
C42 C40 C36 107.6(16) . . ?
C41 C40 C43 108.7(16) . . ?
C42 C40 C43 109.4(16) . . ?
C36 C40 C43 108.2(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 C45 114.3(15) . . ?
C38 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C38 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C50 C45 C46 118(2) . . ?
C50 C45 C44 121(2) . . ?
C46 C45 C44 121.3(19) . . ?
C47 C46 C45 122(2) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 117(2) . . ?
C46 C47 C51 122.1(19) . . ?
C48 C47 C51 121(2) . . ?
C49 C48 C47 124(2) . . ?
C49 C48 H48 117.9 . . ?
C47 C48 H48 117.9 . . ?
C48 C49 C50 117(2) . . ?
C48 C49 C55 123(2) . . ?
C50 C49 C55 119(2) . . ?
C49 C50 C45 123(2) . . ?
C49 C50 O5 118(2) . . ?
C45 C50 O5 119(2) . . ?
C52 C51 C53 109.5(18) . . ?
C52 C51 C54 107.6(19) . . ?
C53 C51 C54 111.5(18) . . ?
C52 C51 C47 112.2(17) . . ?
C53 C51 C47 107.9(18) . . ?
C54 C51 C47 108.1(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 C6 111.4(16) . . ?
C49 C55 H55A 109.4 . . ?
C6 C55 H55A 109.4 . . ?
C49 C55 H55B 109.4 . . ?
C6 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C56 C61 120(2) . . ?
C57 C56 P1 122.0(16) . . ?
C61 C56 P1 118.1(15) . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C58 C59 C60 126(2) . . ?
C58 C59 H59 116.8 . . ?
C60 C59 H59 116.8 . . ?
C59 C60 C61 115.7(19) . . ?
C59 C60 H60 122.2 . . ?
C61 C60 H60 122.2 . . ?
C56 C61 C60 119.6(19) . . ?
C56 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C63 C62 C67 118(2) . . ?
C63 C62 P2 122.0(17) . . ?
C67 C62 P2 119.8(16) . . ?
C62 C63 C64 119.9(19) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 125(2) . . ?
C64 C65 H65 117.5 . . ?
C66 C65 H65 117.5 . . ?
C65 C66 C67 114.2(19) . . ?
C65 C66 H66 122.9 . . ?
C67 C66 H66 122.9 . . ?
C62 C67 C66 123.1(19) . . ?
C62 C67 H67 118.4 . . ?
C66 C67 H67 118.4 . . ?
O2M S1M O3M 116.4(10) . . ?
O2M S1M O1M 116.6(9) . . ?
O3M S1M O1M 113.8(9) . . ?
O2M S1M C1M 104.6(11) . . ?
O3M S1M C1M 102.4(11) . . ?
O1M S1M C1M 99.9(11) . . ?
F2M C1M F1M 110(3) . . ?
F2M C1M F3M 110(3) . . ?
F1M C1M F3M 108(2) . . ?
F2M C1M S1M 112.3(19) . . ?
F1M C1M S1M 108.2(18) . . ?
F3M C1M S1M 107.5(19) . . ?
O1N S1N O3N 116.2(11) . . ?
O1N S1N O2N 112.5(11) . . ?
O3N S1N O2N 113.4(13) . . ?
O1N S1N C1N 108.0(11) . . ?
O3N S1N C1N 104.0(11) . . ?
O2N S1N C1N 100.9(11) . . ?
F3N C1N F1N 113(2) . . ?
F3N C1N F2N 104(2) . . ?
F1N C1N F2N 104(2) . . ?
F3N C1N S1N 112.0(18) . . ?
F1N C1N S1N 115.3(17) . . ?
F2N C1N S1N 107.2(16) . . ?
Cl1S C2S Cl3S 112.3(11) . . ?
Cl1S C2S H2S1 109.1 . . ?
Cl3S C2S H2S1 109.1 . . ?
Cl1S C2S H2S2 109.1 . . ?
Cl3S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.9 . . ?
Cl1' C2S' Cl3' 112.4(12) . . ?
Cl1' C2S' H2SA 109.1 . . ?
Cl3' C2S' H2SA 109.1 . . ?
Cl1' C2S' H2SB 109.1 . . ?
Cl3' C2S' H2SB 109.1 . . ?
H2SA C2S' H2SB 107.8 . . ?
Cl3T C2T Cl1T 112.8(12) . . ?
Cl3T C2T H2TA 109.0 . . ?
Cl1T C2T H2TA 109.0 . . ?
Cl3T C2T H2TB 109.0 . . ?
Cl1T C2T H2TB 109.0 . . ?
H2TA C2T H2TB 107.8 . . ?
Cl1" C2T" Cl3" 107.5(17) . . ?
Cl1" C2T" H2TC 110.2 . . ?
Cl3" C2T" H2TC 110.2 . . ?
Cl1" C2T" H2TD 110.2 . . ?
Cl3" C2T" H2TD 110.2 . . ?
H2TC C2T" H2TD 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd1 P1 O2 -162.2(5) . . . . ?
C5 Pd1 P1 O2 43.5(16) . . . . ?
C2 Pd1 P1 O2 -6.6(7) . . . . ?
C6 Pd1 P1 O2 -44.4(11) . . . . ?
C3 Pd1 P1 O2 27.3(7) . . . . ?
C1 Pd1 P1 O2 -34.3(8) . . . . ?
C4 Pd1 P1 O2 50.3(8) . . . . ?
P2 Pd1 P1 O3 73.8(6) . . . . ?
C5 Pd1 P1 O3 -80.5(15) . . . . ?
C2 Pd1 P1 O3 -130.6(7) . . . . ?
C6 Pd1 P1 O3 -168.4(10) . . . . ?
C3 Pd1 P1 O3 -96.7(7) . . . . ?
C1 Pd1 P1 O3 -158.3(7) . . . . ?
C4 Pd1 P1 O3 -73.7(8) . . . . ?
P2 Pd1 P1 C56 -50.7(7) . . . . ?
C5 Pd1 P1 C56 155.0(15) . . . . ?
C2 Pd1 P1 C56 104.9(8) . . . . ?
C6 Pd1 P1 C56 67.1(12) . . . . ?
C3 Pd1 P1 C56 138.9(8) . . . . ?
C1 Pd1 P1 C56 77.2(9) . . . . ?
C4 Pd1 P1 C56 161.8(8) . . . . ?
P1 Pd1 P2 O4 -74.1(6) . . . . ?
C5 Pd1 P2 O4 97.5(7) . . . . ?
C2 Pd1 P2 O4 166.4(11) . . . . ?
C6 Pd1 P2 O4 133.0(8) . . . . ?
C3 Pd1 P2 O4 77.8(14) . . . . ?
C1 Pd1 P2 O4 159.2(8) . . . . ?
C4 Pd1 P2 O4 73.6(8) . . . . ?
P1 Pd1 P2 O5 158.9(5) . . . . ?
C5 Pd1 P2 O5 -29.6(7) . . . . ?
C2 Pd1 P2 O5 39.3(12) . . . . ?
C6 Pd1 P2 O5 5.9(7) . . . . ?
C3 Pd1 P2 O5 -49.2(14) . . . . ?
C1 Pd1 P2 O5 32.2(8) . . . . ?
C4 Pd1 P2 O5 -53.4(8) . . . . ?
P1 Pd1 P2 C62 45.1(8) . . . . ?
C5 Pd1 P2 C62 -143.3(9) . . . . ?
C2 Pd1 P2 C62 -74.4(13) . . . . ?
C6 Pd1 P2 C62 -107.8(9) . . . . ?
C3 Pd1 P2 C62 -163.0(14) . . . . ?
C1 Pd1 P2 C62 -81.6(10) . . . . ?
C4 Pd1 P2 C62 -167.2(9) . . . . ?
O3 P1 O2 C17 73.8(17) . . . . ?
C56 P1 O2 C17 179.4(17) . . . . ?
Pd1 P1 O2 C17 -55.6(17) . . . . ?
O2 P1 O3 C28 -72.9(16) . . . . ?
C56 P1 O3 C28 -175.5(15) . . . . ?
Pd1 P1 O3 C28 51.9(16) . . . . ?
O5 P2 O4 C39 71.1(17) . . . . ?
C62 P2 O4 C39 173.2(17) . . . . ?
Pd1 P2 O4 C39 -55.4(17) . . . . ?
O4 P2 O5 C50 -72.0(17) . . . . ?
C62 P2 O5 C50 -173.1(17) . . . . ?
Pd1 P2 O5 C50 59.1(17) . . . . ?
P2 Pd1 C1 O1 63(2) . . . . ?
P1 Pd1 C1 O1 -54(2) . . . . ?
C5 Pd1 C1 O1 148(2) . . . . ?
C2 Pd1 C1 O1 -111(3) . . . . ?
C6 Pd1 C1 O1 116(3) . . . . ?
C3 Pd1 C1 O1 -141(2) . . . . ?
C4 Pd1 C1 O1 -176(2) . . . . ?
P2 Pd1 C1 C6 -53.7(14) . . . . ?
P1 Pd1 C1 C6 -170.5(11) . . . . ?
C5 Pd1 C1 C6 31.4(12) . . . . ?
C2 Pd1 C1 C6 132(2) . . . . ?
C3 Pd1 C1 C6 103.1(13) . . . . ?
C4 Pd1 C1 C6 67.6(13) . . . . ?
P2 Pd1 C1 C2 173.9(11) . . . . ?
P1 Pd1 C1 C2 57.0(13) . . . . ?
C5 Pd1 C1 C2 -101.0(13) . . . . ?
C6 Pd1 C1 C2 -132(2) . . . . ?
C3 Pd1 C1 C2 -29.4(12) . . . . ?
C4 Pd1 C1 C2 -64.9(13) . . . . ?
O1 C1 C2 C3 -169.9(16) . . . . ?
C6 C1 C2 C3 5(3) . . . . ?
Pd1 C1 C2 C3 59.8(17) . . . . ?
O1 C1 C2 C11 6(3) . . . . ?
C6 C1 C2 C11 -178.3(17) . . . . ?
Pd1 C1 C2 C11 -123.7(17) . . . . ?
O1 C1 C2 Pd1 130.2(17) . . . . ?
C6 C1 C2 Pd1 -54.6(18) . . . . ?
P2 Pd1 C2 C1 -11.5(19) . . . . ?
P1 Pd1 C2 C1 -131.3(12) . . . . ?
C5 Pd1 C2 C1 64.4(12) . . . . ?
C6 Pd1 C2 C1 27.6(12) . . . . ?
C3 Pd1 C2 C1 130.0(19) . . . . ?
C4 Pd1 C2 C1 99.8(14) . . . . ?
P2 Pd1 C2 C3 -141.5(10) . . . . ?
P1 Pd1 C2 C3 98.7(12) . . . . ?
C5 Pd1 C2 C3 -65.6(12) . . . . ?
C6 Pd1 C2 C3 -102.4(13) . . . . ?
C1 Pd1 C2 C3 -130.0(19) . . . . ?
C4 Pd1 C2 C3 -30.3(11) . . . . ?
P2 Pd1 C2 C11 103.4(17) . . . . ?
P1 Pd1 C2 C11 -16.3(17) . . . . ?
C5 Pd1 C2 C11 179.3(19) . . . . ?
C6 Pd1 C2 C11 142(2) . . . . ?
C3 Pd1 C2 C11 -115(2) . . . . ?
C1 Pd1 C2 C11 115(2) . . . . ?
C4 Pd1 C2 C11 -145(2) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C11 C2 C3 C4 -176.6(16) . . . . ?
Pd1 C2 C3 C4 60.5(16) . . . . ?
C1 C2 C3 Pd1 -60.7(17) . . . . ?
C11 C2 C3 Pd1 123.0(17) . . . . ?
P2 Pd1 C3 C2 121.9(15) . . . . ?
P1 Pd1 C3 C2 -86.4(12) . . . . ?
C5 Pd1 C3 C2 99.7(13) . . . . ?
C6 Pd1 C3 C2 62.9(12) . . . . ?
C1 Pd1 C3 C2 29.0(11) . . . . ?
C4 Pd1 C3 C2 128.0(18) . . . . ?
P2 Pd1 C3 C4 -6(2) . . . . ?
P1 Pd1 C3 C4 145.6(11) . . . . ?
C5 Pd1 C3 C4 -28.4(11) . . . . ?
C2 Pd1 C3 C4 -128.0(18) . . . . ?
C6 Pd1 C3 C4 -65.1(11) . . . . ?
C1 Pd1 C3 C4 -99.0(12) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
Pd1 C3 C4 C5 53.5(16) . . . . ?
C2 C3 C4 C7 171.5(16) . . . . ?
Pd1 C3 C4 C7 -129.2(17) . . . . ?
C2 C3 C4 Pd1 -59.4(16) . . . . ?
P2 Pd1 C4 C3 177.4(9) . . . . ?
P1 Pd1 C4 C3 -43.9(13) . . . . ?
C5 Pd1 C4 C3 132.1(18) . . . . ?
C2 Pd1 C4 C3 30.5(10) . . . . ?
C6 Pd1 C4 C3 100.6(12) . . . . ?
C1 Pd1 C4 C3 65.6(11) . . . . ?
P2 Pd1 C4 C5 45.3(13) . . . . ?
P1 Pd1 C4 C5 -176.0(9) . . . . ?
C2 Pd1 C4 C5 -101.6(12) . . . . ?
C6 Pd1 C4 C5 -31.5(11) . . . . ?
C3 Pd1 C4 C5 -132.1(18) . . . . ?
C1 Pd1 C4 C5 -66.4(12) . . . . ?
P2 Pd1 C4 C7 -65(2) . . . . ?
P1 Pd1 C4 C7 74(2) . . . . ?
C5 Pd1 C4 C7 -110(2) . . . . ?
C2 Pd1 C4 C7 148(2) . . . . ?
C6 Pd1 C4 C7 -142(2) . . . . ?
C3 Pd1 C4 C7 117(2) . . . . ?
C1 Pd1 C4 C7 -177(2) . . . . ?
C3 C4 C5 C6 7(3) . . . . ?
C7 C4 C5 C6 -170.5(16) . . . . ?
Pd1 C4 C5 C6 61.0(16) . . . . ?
C3 C4 C5 Pd1 -54.2(17) . . . . ?
C7 C4 C5 Pd1 128.4(16) . . . . ?
P2 Pd1 C5 C4 -144.4(11) . . . . ?
P1 Pd1 C5 C4 10(2) . . . . ?
C2 Pd1 C5 C4 63.3(12) . . . . ?
C6 Pd1 C5 C4 127.5(18) . . . . ?
C3 Pd1 C5 C4 28.0(11) . . . . ?
C1 Pd1 C5 C4 98.0(13) . . . . ?
P2 Pd1 C5 C6 88.1(11) . . . . ?
P1 Pd1 C5 C6 -117.7(15) . . . . ?
C2 Pd1 C5 C6 -64.2(11) . . . . ?
C3 Pd1 C5 C6 -99.5(12) . . . . ?
C1 Pd1 C5 C6 -29.5(11) . . . . ?
C4 Pd1 C5 C6 -127.5(18) . . . . ?
O1 C1 C6 C5 171.0(16) . . . . ?
C2 C1 C6 C5 -4(3) . . . . ?
Pd1 C1 C6 C5 -58.3(16) . . . . ?
O1 C1 C6 C55 -8(3) . . . . ?
C2 C1 C6 C55 177.1(17) . . . . ?
Pd1 C1 C6 C55 122.9(19) . . . . ?
O1 C1 C6 Pd1 -130.7(18) . . . . ?
C2 C1 C6 Pd1 54.2(18) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
Pd1 C5 C6 C1 60.2(17) . . . . ?
C4 C5 C6 C55 177.0(16) . . . . ?
Pd1 C5 C6 C55 -120.9(15) . . . . ?
C4 C5 C6 Pd1 -62.1(16) . . . . ?
P2 Pd1 C6 C1 134.7(12) . . . . ?
P1 Pd1 C6 C1 16.7(19) . . . . ?
C5 Pd1 C6 C1 -128.1(19) . . . . ?
C2 Pd1 C6 C1 -27.9(12) . . . . ?
C3 Pd1 C6 C1 -62.7(12) . . . . ?
C4 Pd1 C6 C1 -97.6(13) . . . . ?
P2 Pd1 C6 C5 -97.3(11) . . . . ?
P1 Pd1 C6 C5 144.8(10) . . . . ?
C2 Pd1 C6 C5 100.2(13) . . . . ?
C3 Pd1 C6 C5 65.3(12) . . . . ?
C1 Pd1 C6 C5 128.1(19) . . . . ?
C4 Pd1 C6 C5 30.5(11) . . . . ?
P2 Pd1 C6 C55 12.0(17) . . . . ?
P1 Pd1 C6 C55 -106.0(17) . . . . ?
C5 Pd1 C6 C55 109(2) . . . . ?
C2 Pd1 C6 C55 -151(2) . . . . ?
C3 Pd1 C6 C55 174.6(19) . . . . ?
C1 Pd1 C6 C55 -123(2) . . . . ?
C4 Pd1 C6 C55 140(2) . . . . ?
C3 C4 C7 C8 0(3) . . . . ?
C5 C4 C7 C8 177.7(15) . . . . ?
Pd1 C4 C7 C8 -94(2) . . . . ?
C3 C4 C7 C10 -117.9(19) . . . . ?
C5 C4 C7 C10 59(2) . . . . ?
Pd1 C4 C7 C10 147.8(15) . . . . ?
C3 C4 C7 C9 123.8(19) . . . . ?
C5 C4 C7 C9 -59(2) . . . . ?
Pd1 C4 C7 C9 30(3) . . . . ?
C1 C2 C11 C12 169.8(17) . . . . ?
C3 C2 C11 C12 -14(2) . . . . ?
Pd1 C2 C11 C12 77(2) . . . . ?
C2 C11 C12 C13 96(2) . . . . ?
C2 C11 C12 C17 -69(2) . . . . ?
C17 C12 C13 C14 -1(3) . . . . ?
C11 C12 C13 C14 -166.5(17) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C12 C13 C14 C18 175.9(19) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C18 C14 C15 C16 -176.8(18) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C14 C15 C16 C22 175.3(16) . . . . ?
C15 C16 C17 O2 -176.9(15) . . . . ?
C22 C16 C17 O2 10(3) . . . . ?
C15 C16 C17 C12 -2(3) . . . . ?
C22 C16 C17 C12 -175.2(16) . . . . ?
P1 O2 C17 C16 -82(2) . . . . ?
P1 O2 C17 C12 103.3(19) . . . . ?
C13 C12 C17 C16 1(3) . . . . ?
C11 C12 C17 C16 167.9(17) . . . . ?
C13 C12 C17 O2 176.2(15) . . . . ?
C11 C12 C17 O2 -17(3) . . . . ?
C13 C14 C18 C21 -179.3(18) . . . . ?
C15 C14 C18 C21 -4(3) . . . . ?
C13 C14 C18 C20 55(3) . . . . ?
C15 C14 C18 C20 -129.8(18) . . . . ?
C13 C14 C18 C19 -59(2) . . . . ?
C15 C14 C18 C19 115.5(19) . . . . ?
C17 C16 C22 C23 80(2) . . . . ?
C15 C16 C22 C23 -93(2) . . . . ?
C16 C22 C23 C28 -91(2) . . . . ?
C16 C22 C23 C24 88(2) . . . . ?
C28 C23 C24 C25 -3(3) . . . . ?
C22 C23 C24 C25 177.8(16) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C23 C24 C25 C29 -179.6(18) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C29 C25 C26 C27 180.0(17) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C25 C26 C27 C33 -173.7(16) . . . . ?
C24 C23 C28 C27 9(3) . . . . ?
C22 C23 C28 C27 -172.0(18) . . . . ?
C24 C23 C28 O3 177.0(17) . . . . ?
C22 C23 C28 O3 -4(3) . . . . ?
C26 C27 C28 C23 -9(3) . . . . ?
C33 C27 C28 C23 167.6(19) . . . . ?
C26 C27 C28 O3 -176.6(15) . . . . ?
C33 C27 C28 O3 0(3) . . . . ?
P1 O3 C28 C23 81(2) . . . . ?
P1 O3 C28 C27 -110.9(17) . . . . ?
C26 C25 C29 C31 -61(2) . . . . ?
C24 C25 C29 C31 116(2) . . . . ?
C26 C25 C29 C30 177.5(16) . . . . ?
C24 C25 C29 C30 -5(3) . . . . ?
C26 C25 C29 C32 61(2) . . . . ?
C24 C25 C29 C32 -122(2) . . . . ?
C26 C27 C33 C34 -58(2) . . . . ?
C28 C27 C33 C34 126(2) . . . . ?
C27 C33 C34 C39 -115(2) . . . . ?
C27 C33 C34 C35 67(2) . . . . ?
C39 C34 C35 C36 2(3) . . . . ?
C33 C34 C35 C36 -180.0(16) . . . . ?
C34 C35 C36 C37 -2(3) . . . . ?
C34 C35 C36 C40 -178.0(16) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C40 C36 C37 C38 176.5(17) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C36 C37 C38 C44 -175.6(16) . . . . ?
C35 C34 C39 O4 174.5(14) . . . . ?
C33 C34 C39 O4 -3(3) . . . . ?
C35 C34 C39 C38 0(3) . . . . ?
C33 C34 C39 C38 -178.1(17) . . . . ?
P2 O4 C39 C34 111.4(19) . . . . ?
P2 O4 C39 C38 -74(2) . . . . ?
C37 C38 C39 C34 -1(3) . . . . ?
C44 C38 C39 C34 175.1(18) . . . . ?
C37 C38 C39 O4 -176.0(15) . . . . ?
C44 C38 C39 O4 0(3) . . . . ?
C35 C36 C40 C41 -11(3) . . . . ?
C37 C36 C40 C41 173.9(16) . . . . ?
C35 C36 C40 C42 111.0(19) . . . . ?
C37 C36 C40 C42 -65(2) . . . . ?
C35 C36 C40 C43 -130.9(18) . . . . ?
C37 C36 C40 C43 54(2) . . . . ?
C37 C38 C44 C45 -94(2) . . . . ?
C39 C38 C44 C45 90(2) . . . . ?
C38 C44 C45 C50 -87(2) . . . . ?
C38 C44 C45 C46 90(2) . . . . ?
C50 C45 C46 C47 -3(3) . . . . ?
C44 C45 C46 C47 179.5(16) . . . . ?
C45 C46 C47 C48 4(3) . . . . ?
C45 C46 C47 C51 176.6(17) . . . . ?
C46 C47 C48 C49 -3(3) . . . . ?
C51 C47 C48 C49 -175.7(19) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C47 C48 C49 C55 166.9(18) . . . . ?
C48 C49 C50 C45 0(3) . . . . ?
C55 C49 C50 C45 -166.2(18) . . . . ?
C48 C49 C50 O5 -177.8(17) . . . . ?
C55 C49 C50 O5 16(3) . . . . ?
C46 C45 C50 C49 1(3) . . . . ?
C44 C45 C50 C49 178.2(17) . . . . ?
C46 C45 C50 O5 178.8(15) . . . . ?
C44 C45 C50 O5 -4(3) . . . . ?
P2 O5 C50 C49 -105.8(19) . . . . ?
P2 O5 C50 C45 76(2) . . . . ?
C46 C47 C51 C52 7(3) . . . . ?
C48 C47 C51 C52 179.2(18) . . . . ?
C46 C47 C51 C53 128(2) . . . . ?
C48 C47 C51 C53 -60(2) . . . . ?
C46 C47 C51 C54 -111(2) . . . . ?
C48 C47 C51 C54 61(2) . . . . ?
C48 C49 C55 C6 -95(2) . . . . ?
C50 C49 C55 C6 70(2) . . . . ?
C1 C6 C55 C49 -170(2) . . . . ?
C5 C6 C55 C49 12(2) . . . . ?
Pd1 C6 C55 C49 -73(2) . . . . ?
O2 P1 C56 C57 -90.5(15) . . . . ?
O3 P1 C56 C57 20.1(16) . . . . ?
Pd1 P1 C56 C57 151.7(13) . . . . ?
O2 P1 C56 C61 87.2(14) . . . . ?
O3 P1 C56 C61 -162.3(13) . . . . ?
Pd1 P1 C56 C61 -30.7(15) . . . . ?
C61 C56 C57 C58 1(3) . . . . ?
P1 C56 C57 C58 178.6(14) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C58 C59 C60 C61 2(3) . . . . ?
C57 C56 C61 C60 -1(2) . . . . ?
P1 C56 C61 C60 -178.4(12) . . . . ?
C59 C60 C61 C56 -1(2) . . . . ?
O4 P2 C62 C63 30.1(16) . . . . ?
O5 P2 C62 C63 142.2(15) . . . . ?
Pd1 P2 C62 C63 -98.7(15) . . . . ?
O4 P2 C62 C67 -145.0(14) . . . . ?
O5 P2 C62 C67 -32.9(15) . . . . ?
Pd1 P2 C62 C67 86.2(15) . . . . ?
C67 C62 C63 C64 0(3) . . . . ?
P2 C62 C63 C64 -175.5(13) . . . . ?
C62 C63 C64 C65 3(3) . . . . ?
C63 C64 C65 C66 -5(3) . . . . ?
C64 C65 C66 C67 3(3) . . . . ?
C63 C62 C67 C66 -1(3) . . . . ?
P2 C62 C67 C66 174.4(13) . . . . ?
C65 C66 C67 C62 0(3) . . . . ?
O2M S1M C1M F2M 177(2) . . . . ?
O3M S1M C1M F2M -61(2) . . . . ?
O1M S1M C1M F2M 56(2) . . . . ?
O2M S1M C1M F1M -61(2) . . . . ?
O3M S1M C1M F1M 61(2) . . . . ?
O1M S1M C1M F1M 178.5(18) . . . . ?
O2M S1M C1M F3M 56(2) . . . . ?
O3M S1M C1M F3M 177.7(17) . . . . ?
O1M S1M C1M F3M -65(2) . . . . ?
O1N S1N C1N F3N -55(2) . . . . ?
O3N S1N C1N F3N -179.3(19) . . . . ?
O2N S1N C1N F3N 63(2) . . . . ?
O1N S1N C1N F1N 173.0(18) . . . . ?
O3N S1N C1N F1N 49(2) . . . . ?
O2N S1N C1N F1N -69(2) . . . . ?
O1N S1N C1N F2N 57.7(18) . . . . ?
O3N S1N C1N F2N -66.3(18) . . . . ?
O2N S1N C1N F2N 176.0(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1M 0.85 1.77 2.622(16) 179.0 .

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        32.88
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.079

_iucr_refine_instruction_details 
;
TITL 09088 in P2(1)/c
CELL 1.54178 17.467 15.883 25.891 90.000 91.334 90.000
ZERR 4.00 0.005 0.004 0.007 0.000 0.014 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F P S Cl Pd
UNIT 284 320 44 24 8 8 16 4

shel 10 1.42
ACTA 67
BOND $h
wpdb -2
conf
TEMP -173
SIZE 0.06 0.27 0.32
htab o1 o1m
htab

sadi 0.003 cl1s c2s cl3s c2s cl1' c2s' cl3' c2s'
sadi 0.003 cl1t c2t cl3t c2t cl1" c2t" cl3" c2t" cl1s c2s
sadi 0.005 cl1s cl3s cl1' cl3' cl1t cl3t cl1t cl3"
delu 0.004 cl1s > cl3s
delu 0.004 cl1' > cl3'
delu 0.004 cl1t > cl3t
delu 0.004 cl1" > cl3"
simu 0.004 cl1s > cl3'
simu 0.004 cl1t > cl3"
isor 0.004 cl1t cl1"

delu 0.003 pd1 > c67
delu 0.003 s1m > f3m
delu 0.003 s1n > f3n
simu 0.003 cl1s > cl3'
simu 0.003 cl1t > cl3"
isor 0.003 o1 c2 c14 c15 c16 c17 c25 c26 c62 c63 c65 c67
isor 0.003 o4 c8 c11 c12 c13 c27 c33 c34 c35 c36 c37 c38 c40
isor 0.003 c42 c45 c47 c50 c57 c59 c60 c61 c64 c1n

L.S. 8
FMAP 2
PLAN 20
WGHT 0.120000 7.000000
FVAR 0.13934 0.38088 0.66794
PD1 8 0.213855 0.803315 0.247578 11.00000 0.02770 0.02525 =
0.02044 -0.00195 0.00855 0.00046
P1 5 0.116627 0.862192 0.291154 11.00000 0.02288 0.02800 =
0.02060 -0.00066 0.00433 0.00034
P2 5 0.311691 0.862544 0.293386 11.00000 0.02435 0.02336 =
0.02115 -0.00248 0.01170 -0.00098
O1 3 0.206645 0.586445 0.270324 11.00000 0.02444 0.02471 =
0.02178 0.00149 0.00096 -0.00032
AFIX 3
H1 2 0.234641 0.589946 0.297526 11.00000 -1.20000
AFIX 0
O2 3 0.039549 0.810907 0.279727 11.00000 0.02351 0.02884 =
0.01166 0.00240 0.00292 -0.00067
O3 3 0.099392 0.959790 0.281411 11.00000 0.03366 0.02555 =
0.00937 -0.00389 0.00772 0.00237
O4 3 0.328533 0.958393 0.284092 11.00000 0.02486 0.02361 =
0.02210 0.00171 0.00259 0.00078
O5 3 0.387145 0.808142 0.286187 11.00000 0.03092 0.03126 =
0.01005 0.00736 0.00458 0.01010
C1 1 0.211482 0.651075 0.237190 11.00000 0.02010 0.02301 =
0.03103 0.00435 0.00251 0.00055
C2 1 0.144215 0.684012 0.216605 11.00000 0.02203 0.02501 =
0.02247 0.00157 0.00172 0.00187
C3 1 0.144027 0.741783 0.176336 11.00000 0.02860 0.01136 =
0.02811 -0.00088 0.00364 0.00307
AFIX 43
H3 2 0.097094 0.763515 0.162691 11.00000 -1.20000
AFIX 0
C4 1 0.213618 0.767510 0.156169 11.00000 0.03259 0.01661 =
0.02252 -0.00353 0.00636 0.00027
C5 1 0.282746 0.740701 0.179919 11.00000 0.02876 0.04005 =
0.01243 -0.00145 0.00816 -0.00166
AFIX 43
H5 2 0.330223 0.762689 0.168873 11.00000 -1.20000
AFIX 0
C6 1 0.281035 0.679689 0.221097 11.00000 0.02185 0.01926 =
0.03092 -0.00126 0.00285 -0.00268
C7 1 0.218227 0.822849 0.105895 11.00000 0.03206 0.02671 =
0.02021 -0.00254 -0.00022 -0.00734
C8 1 0.138509 0.843137 0.084176 11.00000 0.03202 0.03200 =
0.03058 0.00110 0.00178 0.00033
AFIX 137
H8A 2 0.142919 0.872209 0.050992 11.00000 -1.50000
H8B 2 0.111738 0.879464 0.108455 11.00000 -1.50000
H8C 2 0.109607 0.790783 0.079115 11.00000 -1.50000
AFIX 0
C9 1 0.263575 0.904433 0.115771 11.00000 0.06104 0.04214 =
0.01151 0.00078 0.00070 -0.03011
AFIX 137
H9A 2 0.315972 0.890485 0.127111 11.00000 -1.50000
H9B 2 0.238752 0.937363 0.142663 11.00000 -1.50000
H9C 2 0.264913 0.937467 0.083836 11.00000 -1.50000
AFIX 0
C10 1 0.260716 0.770926 0.065653 11.00000 0.04020 0.02591 =
0.02144 0.01029 0.00624 0.00650
AFIX 137
H10A 2 0.260191 0.801201 0.032666 11.00000 -1.50000
H10B 2 0.235316 0.716334 0.061059 11.00000 -1.50000
H10C 2 0.313791 0.762069 0.077523 11.00000 -1.50000
AFIX 0
C11 1 0.069431 0.652181 0.236614 11.00000 0.02115 0.02074 =
0.02028 -0.00040 0.00079 0.00314
AFIX 23
H11A 2 0.061147 0.593278 0.225297 11.00000 -1.20000
H11B 2 0.070785 0.653282 0.274855 11.00000 -1.20000
AFIX 0
C12 1 0.005564 0.706194 0.216592 11.00000 0.01919 0.01767 =
0.01872 0.00345 0.00127 -0.00091
C13 1 -0.038879 0.686704 0.173442 11.00000 0.01996 0.01952 =
0.02062 0.00049 0.00090 -0.00060
AFIX 43
H13 2 -0.034810 0.630751 0.160833 11.00000 -1.20000
AFIX 0
C14 1 -0.088499 0.739143 0.146545 11.00000 0.01851 0.01944 =
0.01854 -0.00045 0.00003 -0.00096
C15 1 -0.090916 0.822552 0.167491 11.00000 0.01870 0.01829 =
0.01874 0.00111 0.00045 -0.00132
AFIX 43
H15 2 -0.122787 0.863308 0.150892 11.00000 -1.20000
AFIX 0
C16 1 -0.047821 0.846438 0.211777 11.00000 0.01699 0.01720 =
0.01818 0.00056 0.00120 -0.00097
C17 1 -0.000383 0.789005 0.234483 11.00000 0.01955 0.01970 =
0.01770 0.00054 0.00195 0.00197
C18 1 -0.131300 0.716281 0.098262 11.00000 0.03956 0.02748 =
0.01301 0.00131 -0.00299 -0.00686
C19 1 -0.069731 0.693442 0.058467 11.00000 0.05282 0.04104 =
0.01464 0.00540 0.00406 0.00043
AFIX 137
H19A 2 -0.038829 0.743346 0.051137 11.00000 -1.50000
H19B 2 -0.094835 0.673652 0.026471 11.00000 -1.50000
H19C 2 -0.036592 0.648884 0.072626 11.00000 -1.50000
AFIX 0
C20 1 -0.177444 0.636902 0.107640 11.00000 0.04914 0.04397 =
0.02375 -0.00151 -0.00797 -0.02396
AFIX 137
H20A 2 -0.143354 0.592456 0.120850 11.00000 -1.50000
H20B 2 -0.201895 0.618437 0.075125 11.00000 -1.50000
H20C 2 -0.216853 0.648599 0.132996 11.00000 -1.50000
AFIX 0
C21 1 -0.181833 0.784664 0.075259 11.00000 0.04686 0.05698 =
0.00977 0.01315 -0.00150 0.00612
AFIX 137
H21A 2 -0.219943 0.801528 0.100448 11.00000 -1.50000
H21B 2 -0.207964 0.763356 0.044007 11.00000 -1.50000
H21C 2 -0.150324 0.833404 0.066422 11.00000 -1.50000
AFIX 0
C22 1 -0.047873 0.936454 0.229650 11.00000 0.02260 0.01845 =
0.01595 0.00019 0.00204 0.00120
AFIX 23
H22A 2 -0.044197 0.937878 0.267855 11.00000 -1.20000
H22B 2 -0.096861 0.963251 0.218871 11.00000 -1.20000
AFIX 0
C23 1 0.018320 0.986475 0.207679 11.00000 0.02265 0.01522 =
0.02535 0.00316 0.00184 -0.00022
C24 1 0.005455 1.024000 0.159775 11.00000 0.01656 0.01054 =
0.02106 -0.00152 0.00382 0.00322
AFIX 43
H24 2 -0.042273 1.015807 0.142149 11.00000 -1.20000
AFIX 0
C25 1 0.061460 1.073483 0.137160 11.00000 0.01827 0.01748 =
0.01769 0.00044 0.00119 0.00077
C26 1 0.128912 1.084649 0.166202 11.00000 0.01799 0.01873 =
0.01919 -0.00029 0.00149 -0.00025
AFIX 43
H26 2 0.167073 1.119842 0.152044 11.00000 -1.20000
AFIX 0
C27 1 0.144899 1.048708 0.213961 11.00000 0.01962 0.01872 =
0.01841 -0.00022 0.00119 0.00129
C28 1 0.088315 0.995088 0.231201 11.00000 0.02745 0.02373 =
0.01080 -0.00469 0.00217 -0.00538
C29 1 0.051533 1.117351 0.084735 11.00000 0.03962 0.01949 =
0.00781 -0.00698 -0.00113 -0.01292
C30 1 -0.026385 1.092756 0.058215 11.00000 0.04221 0.05267 =
0.02680 -0.00314 -0.01631 -0.00674
AFIX 137
H30A 2 -0.030572 1.031288 0.056459 11.00000 -1.50000
H30B 2 -0.028982 1.116170 0.023198 11.00000 -1.50000
H30C 2 -0.068557 1.115356 0.078325 11.00000 -1.50000
AFIX 0
C31 1 0.054836 1.210698 0.091391 11.00000 0.06744 0.01505 =
0.04358 0.00444 -0.01904 0.00350
AFIX 137
H31A 2 0.012602 1.229043 0.112969 11.00000 -1.50000
H31B 2 0.050341 1.237967 0.057502 11.00000 -1.50000
H31C 2 0.103732 1.226335 0.108069 11.00000 -1.50000
AFIX 0
C32 1 0.115524 1.086367 0.047729 11.00000 0.05051 0.04531 =
0.02136 0.00201 0.01243 -0.00179
AFIX 137
H32A 2 0.165935 1.100914 0.062558 11.00000 -1.50000
H32B 2 0.108777 1.113654 0.013981 11.00000 -1.50000
H32C 2 0.111847 1.025171 0.043523 11.00000 -1.50000
AFIX 0
C33 1 0.215554 1.071844 0.244087 11.00000 0.02152 0.02155 =
0.02238 0.00043 -0.00106 0.00031
AFIX 23
H33A 2 0.215530 1.039517 0.276779 11.00000 -1.20000
H33B 2 0.211542 1.132134 0.253344 11.00000 -1.20000
AFIX 0
C34 1 0.292130 1.058792 0.219883 11.00000 0.02101 0.02121 =
0.02167 -0.00158 -0.00145 0.00072
C35 1 0.314101 1.108173 0.176034 11.00000 0.02486 0.02479 =
0.02482 0.00177 -0.00063 0.00082
AFIX 43
H35 2 0.279330 1.149179 0.162699 11.00000 -1.20000
AFIX 0
C36 1 0.383555 1.098316 0.152645 11.00000 0.02792 0.02886 =
0.02515 0.00150 0.00115 0.00259
C37 1 0.434291 1.040357 0.173942 11.00000 0.02510 0.02597 =
0.02533 -0.00002 0.00404 0.00079
AFIX 43
H37 2 0.482644 1.033462 0.158426 11.00000 -1.20000
AFIX 0
C38 1 0.418021 0.991914 0.216769 11.00000 0.02112 0.02025 =
0.02145 -0.00246 0.00051 0.00053
C39 1 0.343979 1.003479 0.238393 11.00000 0.03107 0.01651 =
0.02127 -0.00247 0.00831 0.00758
C40 1 0.406087 1.154634 0.106622 11.00000 0.03190 0.03205 =
0.02929 0.00368 0.00309 0.00115
C41 1 0.340507 1.206613 0.085535 11.00000 0.03828 0.05815 =
0.04801 0.02799 0.00604 0.00929
AFIX 137
H41A 2 0.326321 1.248936 0.111140 11.00000 -1.50000
H41B 2 0.296526 1.169963 0.077967 11.00000 -1.50000
H41C 2 0.355947 1.234805 0.053760 11.00000 -1.50000
AFIX 0
C42 1 0.471634 1.212632 0.125458 11.00000 0.04264 0.04163 =
0.04506 0.00284 0.00294 -0.00733
AFIX 137
H42A 2 0.487480 1.248812 0.096969 11.00000 -1.50000
H42B 2 0.515176 1.178325 0.137427 11.00000 -1.50000
H42C 2 0.453961 1.247670 0.153966 11.00000 -1.50000
AFIX 0
C43 1 0.435265 1.096438 0.062730 11.00000 0.06192 0.05286 =
0.02729 -0.00227 0.00983 0.00420
AFIX 137
H43A 2 0.395825 1.054694 0.053784 11.00000 -1.50000
H43B 2 0.482025 1.067539 0.074591 11.00000 -1.50000
H43C 2 0.446279 1.130514 0.032235 11.00000 -1.50000
AFIX 0
C44 1 0.477181 0.936338 0.239123 11.00000 0.02398 0.01557 =
0.03449 -0.00425 -0.00535 -0.00014
AFIX 23
H44A 2 0.471980 0.935463 0.277113 11.00000 -1.20000
H44B 2 0.528099 0.960227 0.231678 11.00000 -1.20000
AFIX 0
C45 1 0.474005 0.846026 0.219150 11.00000 0.01730 0.01688 =
0.01715 -0.00080 0.00020 -0.00275
C46 1 0.514700 0.821519 0.176088 11.00000 0.04587 0.01425 =
0.02582 0.00601 0.01877 -0.00110
AFIX 43
H46 2 0.544660 0.862146 0.158758 11.00000 -1.20000
AFIX 0
C47 1 0.512766 0.739220 0.157686 11.00000 0.01853 0.01893 =
0.01804 0.00000 0.00013 0.00075
C48 1 0.464076 0.683692 0.182435 11.00000 0.03356 0.01937 =
0.04090 -0.01204 0.01550 -0.00953
AFIX 43
H48 2 0.460006 0.627954 0.169348 11.00000 -1.20000
AFIX 0
C49 1 0.421694 0.704207 0.224400 11.00000 0.02332 0.01950 =
0.03345 -0.00395 0.00981 -0.00880
C50 1 0.427840 0.786010 0.242059 11.00000 0.01497 0.01690 =
0.01480 0.00071 0.00106 0.00004
C51 1 0.554463 0.712678 0.107977 11.00000 0.01177 0.04645 =
0.04308 -0.01708 0.01274 0.00125
C52 1 0.603286 0.782303 0.087187 11.00000 0.05176 0.06265 =
0.05581 -0.00568 0.04010 -0.00517
AFIX 137
H52A 2 0.628924 0.762671 0.056147 11.00000 -1.50000
H52B 2 0.641807 0.798700 0.113415 11.00000 -1.50000
H52C 2 0.570946 0.830912 0.078450 11.00000 -1.50000
AFIX 0
C53 1 0.604702 0.636606 0.121143 11.00000 0.04272 0.06042 =
0.06376 -0.00827 0.02264 0.02259
AFIX 137
H53A 2 0.634887 0.621504 0.091082 11.00000 -1.50000
H53B 2 0.572212 0.588954 0.130531 11.00000 -1.50000
H53C 2 0.639246 0.650542 0.150265 11.00000 -1.50000
AFIX 0
C54 1 0.493400 0.691171 0.066294 11.00000 0.03567 0.11335 =
0.02763 -0.03401 0.00994 0.00505
AFIX 137
H54A 2 0.464893 0.742205 0.056744 11.00000 -1.50000
H54B 2 0.458044 0.649102 0.079812 11.00000 -1.50000
H54C 2 0.518355 0.668501 0.035767 11.00000 -1.50000
AFIX 0
C55 1 0.359271 0.650618 0.242970 11.00000 0.01938 0.01985 =
0.05801 0.01550 0.00805 -0.00322
AFIX 23
H55A 2 0.358841 0.652535 0.281181 11.00000 -1.20000
H55B 2 0.368462 0.591613 0.232462 11.00000 -1.20000
AFIX 0
C56 1 0.116826 0.855463 0.360296 11.00000 0.01065 0.01970 =
0.01975 0.00063 0.00453 -0.00514
C57 1 0.081727 0.916500 0.390778 11.00000 0.02030 0.01998 =
0.01994 0.00041 0.00206 -0.00027
AFIX 43
H57 2 0.057799 0.963989 0.375001 11.00000 -1.20000
AFIX 0
C58 1 0.081985 0.907593 0.443148 11.00000 0.04299 0.04347 =
0.02077 0.00594 0.01061 0.02612
AFIX 43
H58 2 0.058323 0.948520 0.464254 11.00000 -1.20000
AFIX 0
C59 1 0.116448 0.839627 0.464392 11.00000 0.02219 0.02227 =
0.02103 0.00058 0.00123 0.00106
AFIX 43
H59 2 0.116885 0.835857 0.501017 11.00000 -1.20000
AFIX 0
C60 1 0.150705 0.775825 0.438504 11.00000 0.02203 0.02080 =
0.02173 0.00026 0.00056 0.00052
AFIX 43
H60 2 0.172783 0.728695 0.455840 11.00000 -1.20000
AFIX 0
C61 1 0.151312 0.784252 0.383938 11.00000 0.02120 0.02134 =
0.02168 -0.00064 0.00145 0.00046
AFIX 43
H61 2 0.174730 0.742331 0.363437 11.00000 -1.20000
AFIX 0
C62 1 0.311960 0.866209 0.362698 11.00000 0.02038 0.02137 =
0.02113 -0.00023 0.00463 0.00111
C63 1 0.290075 0.936990 0.389163 11.00000 0.02274 0.02132 =
0.02039 -0.00213 0.00031 -0.00031
AFIX 43
H63 2 0.270715 0.984542 0.370834 11.00000 -1.20000
AFIX 0
C64 1 0.296294 0.938825 0.442455 11.00000 0.02197 0.02198 =
0.02046 -0.00087 0.00192 0.00140
AFIX 43
H64 2 0.279106 0.986576 0.460997 11.00000 -1.20000
AFIX 0
C65 1 0.326864 0.872519 0.467950 11.00000 0.02343 0.02273 =
0.02171 0.00015 0.00090 0.00014
AFIX 43
H65 2 0.333818 0.877470 0.504323 11.00000 -1.20000
AFIX 0
C66 1 0.348409 0.799499 0.445807 11.00000 0.02807 0.02023 =
0.02386 0.00300 0.00311 0.00085
AFIX 43
H66 2 0.367440 0.752855 0.465153 11.00000 -1.20000
AFIX 0
C67 1 0.340149 0.798496 0.391096 11.00000 0.02294 0.02210 =
0.02434 -0.00146 0.00087 0.00060
AFIX 43
H67 2 0.354628 0.749077 0.373106 11.00000 -1.20000
AFIX 0
S1M 6 0.311534 0.511992 0.374279 11.00000 0.03497 0.04474 =
0.01703 0.00733 0.00433 -0.00654
O1M 3 0.291662 0.596901 0.354880 11.00000 0.05101 0.04410 =
0.01526 0.00719 0.00911 0.00152
O2M 3 0.390513 0.492163 0.378046 11.00000 0.03766 0.06356 =
0.03908 0.00779 0.01132 0.00525
O3M 3 0.261801 0.446857 0.354771 11.00000 0.07055 0.05614 =
0.01938 0.00855 -0.00336 -0.02787
C1M 1 0.280991 0.522527 0.443146 11.00000 0.03239 0.05997 =
0.01153 0.01105 -0.00510 0.00937
F1M 4 0.293315 0.449381 0.466821 11.00000 0.07949 0.05670 =
0.01411 0.01423 0.00430 0.00363
F2M 4 0.211199 0.543877 0.446349 11.00000 0.05178 0.14230 =
0.06663 0.03136 0.03769 0.04414
F3M 4 0.326299 0.580223 0.465895 11.00000 0.12068 0.06684 =
0.03153 -0.01531 0.00433 -0.02346
S1N 6 0.158792 0.539742 0.115160 11.00000 0.06503 0.02988 =
0.04935 -0.00171 0.01469 0.00191
O1N 3 0.115638 0.602272 0.090974 11.00000 0.08094 0.05315 =
0.03779 -0.00428 0.01486 0.02567
O2N 3 0.122521 0.506309 0.159462 11.00000 0.25912 0.04428 =
0.05725 0.00737 0.07982 0.01434
O3N 3 0.236937 0.557633 0.123655 11.00000 0.07414 0.06865 =
0.18325 -0.07827 -0.03952 0.01737
C1N 1 0.158707 0.448757 0.073372 11.00000 0.03892 0.03882 =
0.03715 -0.00262 0.00234 -0.00111
F1N 4 0.202521 0.389130 0.087923 11.00000 0.12740 0.03749 =
0.06265 0.00795 0.02081 0.03550
F2N 4 0.187660 0.473660 0.027404 11.00000 0.12471 0.07654 =
0.03454 0.00965 0.02262 0.02689
F3N 4 0.091505 0.424754 0.061456 11.00000 0.03830 0.13660 =
0.22813 -0.12312 0.02645 -0.02190
PART 1
CL1S 7 0.482860 0.447362 0.118891 31.00000 0.07852 0.08029 =
0.07464 0.00356 0.00158 -0.00224
C2S 1 0.389774 0.437461 0.094649 31.00000 0.07727 0.08749 =
0.06211 0.00454 0.00374 0.00901
AFIX 23
H2S1 2 0.360004 0.487846 0.104361 31.00000 -1.20000
H2S2 2 0.365532 0.387753 0.110543 31.00000 -1.20000
AFIX 0
CL3S 7 0.386317 0.426437 0.027896 31.00000 0.08212 0.09636 =
0.06012 0.00647 0.00756 0.01942
PART 2
CL1' 7 0.403854 0.448346 0.148352 -31.00000 0.07618 0.08222 =
0.06445 0.00412 0.00183 0.00326
C2S' 1 0.376304 0.467844 0.084604 -31.00000 0.07820 0.08910 =
0.06231 0.00477 0.00473 0.01096
AFIX 23
H2SA 2 0.354012 0.525040 0.082035 -31.00000 -1.20000
H2SB 2 0.336101 0.427051 0.073942 -31.00000 -1.20000
AFIX 0
CL3' 7 0.452251 0.460181 0.042759 -31.00000 0.09086 0.09728 =
0.06818 0.00028 0.01417 0.01610
PART 3
CL1T 7 0.816452 0.696315 0.799066 -21.00000 0.04476 0.04395 =
0.03792 0.00088 0.00628 -0.00401
C2T 1 0.763721 0.615126 0.770807 -21.00000 0.03817 0.05907 =
0.03669 0.00273 -0.00118 -0.00785
AFIX 23
H2TA 2 0.773618 0.613796 0.733321 -21.00000 -1.20000
H2TB 2 0.781191 0.560874 0.785764 -21.00000 -1.20000
AFIX 0
CL3T 7 0.665932 0.625457 0.779642 -21.00000 0.04040 0.08555 =
0.04153 0.01042 -0.00333 -0.00461
PART 4
CL1" 7 0.812989 0.711105 0.793401 21.00000 0.04431 0.03971 =
0.03840 0.00159 0.00679 -0.00320
C2T" 1 0.754442 0.633374 0.766688 21.00000 0.03810 0.06028 =
0.03725 0.00341 -0.00087 -0.00699
AFIX 23
H2TC 2 0.746029 0.588104 0.792220 21.00000 -1.20000
H2TD 2 0.778599 0.608440 0.736040 21.00000 -1.20000
AFIX 0
CL3" 7 0.667932 0.680327 0.749059 21.00000 0.04695 0.08717 =
0.04635 0.01270 -0.00639 0.00671
PART 0

HKLF 4

REM 09088 in P2(1)/c
REM R1 = 0.0602 for 1865 Fo > 4sig(Fo) and 0.0907 for all 2560 data
REM 945 parameters refined using 638 restraints

END

WGHT 0.1163 12.2867
REM Highest difference peak 0.592, deepest hole -0.429, 1-sigma level 0.079
Q1 1 0.2416 0.9057 0.2579 11.00000 0.05 0.59
Q2 1 0.2821 0.7554 0.2659 11.00000 0.05 0.47
Q3 1 0.1344 0.8758 0.2283 11.00000 0.05 0.39
Q4 1 0.1383 0.7511 0.2329 11.00000 0.05 0.38
Q5 1 0.1218 0.7932 0.2328 11.00000 0.05 0.35
Q6 1 0.6643 0.5590 0.7779 11.00000 0.05 0.30
Q7 1 0.7103 0.7088 0.7835 11.00000 0.05 0.27
Q8 1 0.4840 1.1704 0.0771 11.00000 0.05 0.26
Q9 1 0.1270 0.5595 0.2546 11.00000 0.05 0.25
Q10 1 0.3592 0.6631 0.3733 11.00000 0.05 0.25
Q11 1 0.3602 0.6179 0.3815 11.00000 0.05 0.25
Q12 1 -0.0318 1.2326 0.0744 11.00000 0.05 0.25
Q13 1 -0.0046 1.0010 0.0419 11.00000 0.05 0.25
Q14 1 0.1353 0.3683 0.0771 11.00000 0.05 0.24
Q15 1 0.0725 0.5281 0.0937 11.00000 0.05 0.24
Q16 1 0.6135 0.7780 0.7456 11.00000 0.05 0.24
Q17 1 0.4026 0.5242 0.0208 11.00000 0.05 0.24
Q18 1 0.2709 0.9763 0.2751 11.00000 0.05 0.24
Q19 1 0.3383 0.6920 0.3677 11.00000 0.05 0.24
Q20 1 0.8610 0.6976 0.8082 11.00000 0.05 0.23
;

#===END


data_compound_3PdCl2_
_database_code_depnum_ccdc_archive 'CCDC 869888'
#TrackingRef '- LattmanDalton1rev29mar2012a.cif'

#data_10061

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H76 Cl2 O5 P2 Pd, 3(C H4 O)'
_chemical_formula_sum            'C70 H88 Cl2 O8 P2 Pd'
_chemical_formula_weight         1296.64

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.421(2)
_cell_length_b                   15.899(3)
_cell_length_c                   17.188(4)
_cell_angle_alpha                97.341(3)
_cell_angle_beta                 98.159(3)
_cell_angle_gamma                97.589(4)
_cell_volume                     3293.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5606
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.13

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
;
Two methanol solvent sites were severely disordered and
were found to be best modeled using the Squeeze program.

The hydrogens bound to oxygens were located on a difference
map, the hydrogens on the methanol carbon were located on
a difference map and their positions were optimized by
geometry.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36340
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.50
_reflns_number_total             12001
_reflns_number_gt                7189
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
;

_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^)+(0.0560P)^2^] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12001
_refine_ls_number_parameters     771
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_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 0.18721(4) 0.28125(3) 0.42452(3) 0.01678(14) Uani 1 1 d . . .
Cl1 Cl 0.18871(13) 0.21859(10) 0.54022(8) 0.0274(4) Uani 1 1 d . . .
Cl2 Cl 0.25230(12) 0.41844(9) 0.49800(8) 0.0248(4) Uani 1 1 d . . .
P1 P 0.11580(12) 0.14679(10) 0.36719(8) 0.0163(4) Uani 1 1 d . . .
P2 P 0.17266(12) 0.35530(10) 0.32214(9) 0.0171(4) Uani 1 1 d . . .
O1 O 0.3747(3) 0.2264(3) 0.3739(2) 0.0232(10) Uani 1 1 d . . .
H1 H 0.375(5) 0.254(4) 0.342(3) 0.028 Uiso 1 1 d . . .
O2 O 0.1821(3) 0.0718(2) 0.3926(2) 0.0173(9) Uani 1 1 d . . .
O3 O 0.1011(3) 0.1334(2) 0.27220(19) 0.0149(9) Uani 1 1 d . . .
O4 O 0.1483(3) 0.2955(2) 0.2373(2) 0.0150(9) Uani 1 1 d . . .
O5 O 0.2791(3) 0.4230(2) 0.3148(2) 0.0187(9) Uani 1 1 d . . .
C1 C 0.4680(4) 0.2457(4) 0.4306(3) 0.0159(13) Uani 1 1 d . . .
C2 C 0.5314(5) 0.3269(4) 0.4444(3) 0.0215(14) Uani 1 1 d . . .
C3 C 0.6268(5) 0.3410(4) 0.5011(3) 0.0238(14) Uani 1 1 d . . .
H3 H 0.6723 0.3953 0.5096 0.029 Uiso 1 1 calc R . .
C4 C 0.6575(5) 0.2781(4) 0.5455(3) 0.0196(14) Uani 1 1 d . . .
C5 C 0.5871(4) 0.1999(4) 0.5325(3) 0.0173(13) Uani 1 1 d . . .
H5 H 0.6052 0.1566 0.5632 0.021 Uiso 1 1 calc R . .
C6 C 0.4914(4) 0.1827(3) 0.4763(3) 0.0159(13) Uani 1 1 d . . .
C7 C 0.7623(5) 0.2972(4) 0.6083(3) 0.0219(14) Uani 1 1 d . . .
C8 C 0.7983(5) 0.2150(4) 0.6360(4) 0.0301(16) Uani 1 1 d . . .
H8A H 0.7403 0.1861 0.6608 0.045 Uiso 1 1 d R . .
H8B H 0.8663 0.2304 0.6748 0.045 Uiso 1 1 d R . .
H8C H 0.8112 0.1765 0.5902 0.045 Uiso 1 1 d R . .
C9 C 0.7380(5) 0.3554(4) 0.6814(3) 0.0316(16) Uani 1 1 d . . .
H9A H 0.7130 0.4071 0.6645 0.047 Uiso 1 1 d R . .
H9B H 0.8051 0.3717 0.7209 0.047 Uiso 1 1 d R . .
H9C H 0.6805 0.3241 0.7050 0.047 Uiso 1 1 d R . .
C10 C 0.8582(5) 0.3435(4) 0.5746(4) 0.0297(16) Uani 1 1 d . . .
H10A H 0.8702 0.3083 0.5264 0.045 Uiso 1 1 d R . .
H10B H 0.9251 0.3530 0.6144 0.045 Uiso 1 1 d R . .
H10C H 0.8403 0.3988 0.5617 0.045 Uiso 1 1 d R . .
C11 C 0.4086(5) 0.1019(4) 0.4699(3) 0.0213(14) Uani 1 1 d . . .
H11A H 0.3433 0.1178 0.4919 0.026 Uiso 1 1 calc R . .
H11B H 0.4416 0.0630 0.5037 0.026 Uiso 1 1 calc R . .
C12 C 0.3703(5) 0.0529(4) 0.3865(3) 0.0192(13) Uani 1 1 d . . .
C13 C 0.2616(4) 0.0368(4) 0.3517(3) 0.0158(13) Uani 1 1 d . . .
C14 C 0.4454(4) 0.0166(3) 0.3442(3) 0.0187(13) Uani 1 1 d . . .
H14 H 0.5210 0.0274 0.3672 0.022 Uiso 1 1 calc R . .
C15 C 0.4150(4) -0.0342(4) 0.2705(3) 0.0248(14) Uani 1 1 d DU A .
C16 C 0.3023(5) -0.0519(4) 0.2400(3) 0.0215(14) Uani 1 1 d . . .
H16 H 0.2787 -0.0872 0.1899 0.026 Uiso 1 1 calc R . .
C17 C 0.2233(4) -0.0191(4) 0.2809(3) 0.0181(13) Uani 1 1 d . . .
C18 C 0.5012(4) -0.0756(3) 0.2301(3) 0.0297(14) Uani 1 1 d DU . .
C19 C 0.5920(6) -0.0062(5) 0.2173(5) 0.040(3) Uani 0.796(12) 1 d PDU A 1
H19A H 0.6185 0.0331 0.2671 0.060 Uiso 0.796(12) 1 d PR A 1
H19B H 0.5626 0.0260 0.1763 0.060 Uiso 0.796(12) 1 d PR A 1
H19C H 0.6530 -0.0331 0.2002 0.060 Uiso 0.796(12) 1 d PR A 1
C20 C 0.5534(7) -0.1339(6) 0.2847(5) 0.047(3) Uani 0.796(12) 1 d PDU A 1
H20A H 0.4959 -0.1774 0.2952 0.071 Uiso 0.796(12) 1 d PR A 1
H20B H 0.5906 -0.0994 0.3349 0.071 Uiso 0.796(12) 1 d PR A 1
H20C H 0.6070 -0.1622 0.2585 0.071 Uiso 0.796(12) 1 d PR A 1
C21 C 0.4497(6) -0.1301(6) 0.1504(4) 0.051(3) Uani 0.796(12) 1 d PDU A 1
H21A H 0.5058 -0.1588 0.1279 0.077 Uiso 0.796(12) 1 d PR A 1
H21B H 0.4203 -0.0931 0.1138 0.077 Uiso 0.796(12) 1 d PR A 1
H21C H 0.3899 -0.1733 0.1585 0.077 Uiso 0.796(12) 1 d PR A 1
C19' C 0.6166(6) -0.0261(14) 0.2620(15) 0.037(6) Uani 0.204(12) 1 d PDU A 2
H19D H 0.6436 -0.0432 0.3131 0.055 Uiso 0.204(12) 1 d PR A 2
H19E H 0.6138 0.0357 0.2694 0.055 Uiso 0.204(12) 1 d PR A 2
H19F H 0.6664 -0.0392 0.2242 0.055 Uiso 0.204(12) 1 d PR A 2
C20' C 0.498(2) -0.1691(7) 0.2442(18) 0.043(5) Uani 0.204(12) 1 d PDU A 2
H20D H 0.5660 -0.1892 0.2334 0.064 Uiso 0.204(12) 1 d PR A 2
H20E H 0.4349 -0.2047 0.2086 0.064 Uiso 0.204(12) 1 d PR A 2
H20F H 0.4894 -0.1731 0.2996 0.064 Uiso 0.204(12) 1 d PR A 2
C21' C 0.4767(18) -0.074(2) 0.1401(4) 0.036(5) Uani 0.204(12) 1 d PDU A 2
H21D H 0.5363 -0.0950 0.1151 0.055 Uiso 0.204(12) 1 d PR A 2
H21E H 0.4717 -0.0153 0.1305 0.055 Uiso 0.204(12) 1 d PR A 2
H21F H 0.4069 -0.1113 0.1174 0.055 Uiso 0.204(12) 1 d PR A 2
C22 C 0.1026(4) -0.0542(4) 0.2547(3) 0.0212(14) Uani 1 1 d . . .
H22A H 0.0700 -0.0588 0.3036 0.025 Uiso 1 1 calc R . .
H22B H 0.0985 -0.1135 0.2272 0.025 Uiso 1 1 calc R . .
C23 C 0.0271(4) -0.0100(4) 0.2017(3) 0.0193(14) Uani 1 1 d . . .
C24 C 0.0206(4) 0.0775(4) 0.2173(3) 0.0171(13) Uani 1 1 d . . .
C25 C -0.0475(4) -0.0590(4) 0.1384(3) 0.0219(14) Uani 1 1 d . . .
H25 H -0.0426 -0.1182 0.1261 0.026 Uiso 1 1 calc R . .
C26 C -0.1279(5) -0.0257(4) 0.0929(3) 0.0206(14) Uani 1 1 d . . .
C27 C -0.1342(4) 0.0612(4) 0.1134(3) 0.0192(14) Uani 1 1 d . . .
H27 H -0.1909 0.0852 0.0849 0.023 Uiso 1 1 calc R . .
C28 C -0.0603(4) 0.1138(4) 0.1744(3) 0.0158(13) Uani 1 1 d . . .
C29 C -0.2031(5) -0.0841(4) 0.0225(4) 0.0266(15) Uani 1 1 d . . .
C30 C -0.1349(5) -0.1088(5) -0.0402(4) 0.046(2) Uani 1 1 d . . .
H30A H -0.1813 -0.1485 -0.0843 0.070 Uiso 1 1 d R . .
H30B H -0.0752 -0.1370 -0.0169 0.070 Uiso 1 1 d R . .
H30C H -0.1037 -0.0574 -0.0601 0.070 Uiso 1 1 d R . .
C31 C -0.2551(5) -0.1662(4) 0.0493(4) 0.0419(19) Uani 1 1 d . . .
H31A H -0.2851 -0.1515 0.0981 0.063 Uiso 1 1 d R . .
H31B H -0.1988 -0.2031 0.0593 0.063 Uiso 1 1 d R . .
H31C H -0.3143 -0.1968 0.0074 0.063 Uiso 1 1 d R . .
C32 C -0.2977(5) -0.0400(5) -0.0119(4) 0.048(2) Uani 1 1 d . . .
H32A H -0.3390 -0.0220 0.0303 0.072 Uiso 1 1 d R . .
H32B H -0.3468 -0.0803 -0.0541 0.072 Uiso 1 1 d R . .
H32C H -0.2680 0.0104 -0.0339 0.072 Uiso 1 1 d R . .
C33 C -0.0684(4) 0.2080(4) 0.1918(3) 0.0192(14) Uani 1 1 d . . .
H33A H -0.0356 0.2294 0.2479 0.023 Uiso 1 1 calc R . .
H33B H -0.1471 0.2148 0.1855 0.023 Uiso 1 1 calc R . .
C34 C -0.0120(4) 0.2625(4) 0.1392(3) 0.0162(13) Uani 1 1 d . . .
C35 C 0.0921(4) 0.3090(3) 0.1631(3) 0.0139(12) Uani 1 1 d . . .
C36 C -0.0667(5) 0.2699(4) 0.0641(3) 0.0236(15) Uani 1 1 d . . .
H36 H -0.1395 0.2403 0.0472 0.028 Uiso 1 1 calc R . .
C37 C -0.0185(4) 0.3192(4) 0.0128(3) 0.0248(14) Uani 1 1 d DU B .
C38 C 0.0851(4) 0.3654(4) 0.0424(3) 0.0196(14) Uani 1 1 d . . .
H38 H 0.1186 0.4016 0.0098 0.024 Uiso 1 1 calc R . .
C39 C 0.1423(4) 0.3615(4) 0.1169(3) 0.0187(13) Uani 1 1 d . . .
C40 C -0.0808(4) 0.3279(3) -0.0679(3) 0.0342(15) Uani 1 1 d DU . .
C41 C -0.1752(7) 0.2530(5) -0.0977(5) 0.020(3) Uani 0.565(10) 1 d PDU B 1
H41A H -0.2006 0.2519 -0.1546 0.030 Uiso 0.565(10) 1 d PR B 1
H41B H -0.2361 0.2603 -0.0683 0.030 Uiso 0.565(10) 1 d PR B 1
H41C H -0.1490 0.1988 -0.0894 0.030 Uiso 0.565(10) 1 d PR B 1
C42 C -0.1209(9) 0.4142(5) -0.0691(6) 0.049(3) Uani 0.565(10) 1 d PDU B 1
H42A H -0.0585 0.4604 -0.0514 0.073 Uiso 0.565(10) 1 d PR B 1
H42B H -0.1754 0.4192 -0.0335 0.073 Uiso 0.565(10) 1 d PR B 1
H42C H -0.1547 0.4184 -0.1233 0.073 Uiso 0.565(10) 1 d PR B 1
C43 C 0.0000(7) 0.3187(8) -0.1290(4) 0.042(3) Uani 0.565(10) 1 d PDU B 1
H43A H -0.0348 0.3302 -0.1806 0.063 Uiso 0.565(10) 1 d PR B 1
H43B H 0.0179 0.2603 -0.1346 0.063 Uiso 0.565(10) 1 d PR B 1
H43C H 0.0675 0.3598 -0.1103 0.063 Uiso 0.565(10) 1 d PR B 1
C41' C -0.1301(11) 0.2409(5) -0.1168(6) 0.035(4) Uani 0.435(10) 1 d PDU B 2
H41D H -0.1771 0.2494 -0.1651 0.052 Uiso 0.435(10) 1 d PR B 2
H41E H -0.1743 0.2073 -0.0853 0.052 Uiso 0.435(10) 1 d PR B 2
H41F H -0.0708 0.2101 -0.1314 0.052 Uiso 0.435(10) 1 d PR B 2
C42' C -0.1795(9) 0.3746(9) -0.0504(6) 0.041(3) Uani 0.435(10) 1 d PDU B 2
H42D H -0.1521 0.4281 -0.0139 0.061 Uiso 0.435(10) 1 d PR B 2
H42E H -0.2304 0.3375 -0.0262 0.061 Uiso 0.435(10) 1 d PR B 2
H42F H -0.2181 0.3876 -0.1002 0.061 Uiso 0.435(10) 1 d PR B 2
C43' C -0.0122(9) 0.3851(9) -0.1137(6) 0.051(4) Uani 0.435(10) 1 d PDU B 2
H43D H 0.0476 0.3560 -0.1300 0.077 Uiso 0.435(10) 1 d PR B 2
H43E H 0.0188 0.4395 -0.0796 0.077 Uiso 0.435(10) 1 d PR B 2
H43F H -0.0591 0.3962 -0.1610 0.077 Uiso 0.435(10) 1 d PR B 2
C44 C 0.2497(4) 0.4220(4) 0.1464(3) 0.0176(13) Uani 1 1 d . . .
H44A H 0.2747 0.4443 0.0997 0.021 Uiso 1 1 calc R . .
H44B H 0.2331 0.4716 0.1813 0.021 Uiso 1 1 calc R . .
C45 C 0.3454(4) 0.3893(4) 0.1909(3) 0.0190(14) Uani 1 1 d . . .
C46 C 0.3637(4) 0.3952(3) 0.2737(3) 0.0175(13) Uani 1 1 d . . .
C47 C 0.4230(5) 0.3581(4) 0.1487(3) 0.0229(14) Uani 1 1 d . . .
H47 H 0.4097 0.3517 0.0923 0.027 Uiso 1 1 calc R . .
C48 C 0.5202(5) 0.3359(4) 0.1868(4) 0.0236(14) Uani 1 1 d . . .
C49 C 0.5375(5) 0.3498(4) 0.2697(4) 0.0261(15) Uani 1 1 d . . .
H49 H 0.6043 0.3378 0.2971 0.031 Uiso 1 1 calc R . .
C50 C 0.4615(4) 0.3805(4) 0.3144(3) 0.0179(13) Uani 1 1 d . . .
C51 C 0.6051(5) 0.2984(4) 0.1424(4) 0.0340(17) Uani 1 1 d . . .
C52 C 0.5737(6) 0.2921(6) 0.0531(4) 0.065(3) Uani 1 1 d . . .
H52A H 0.5006 0.2579 0.0358 0.098 Uiso 1 1 d R . .
H52B H 0.6278 0.2646 0.0268 0.098 Uiso 1 1 d R . .
H52C H 0.5726 0.3498 0.0388 0.098 Uiso 1 1 d R . .
C53 C 0.7184(5) 0.3547(4) 0.1693(4) 0.0340(17) Uani 1 1 d . . .
H53A H 0.7717 0.3328 0.1380 0.051 Uiso 1 1 d R . .
H53B H 0.7432 0.3532 0.2257 0.051 Uiso 1 1 d R . .
H53C H 0.7126 0.4139 0.1611 0.051 Uiso 1 1 d R . .
C54 C 0.6109(5) 0.2073(5) 0.1639(5) 0.058(2) Uani 1 1 d . . .
H54A H 0.5373 0.1732 0.1517 0.087 Uiso 1 1 d R . .
H54B H 0.6389 0.2116 0.2207 0.087 Uiso 1 1 d R . .
H54C H 0.6604 0.1795 0.1330 0.087 Uiso 1 1 d R . .
C55 C 0.4912(5) 0.4004(4) 0.4045(3) 0.0219(14) Uani 1 1 d . . .
H55A H 0.4258 0.4157 0.4266 0.026 Uiso 1 1 calc R . .
H55B H 0.5495 0.4512 0.4184 0.026 Uiso 1 1 calc R . .
C56 C -0.0171(4) 0.1133(4) 0.3926(3) 0.0176(13) Uani 1 1 d . . .
C57 C -0.0484(5) 0.0317(4) 0.4119(3) 0.0235(15) Uani 1 1 d . . .
H57 H 0.0014 -0.0089 0.4121 0.028 Uiso 1 1 calc R . .
C58 C -0.1528(5) 0.0104(4) 0.4307(3) 0.0223(14) Uani 1 1 d . . .
H58 H -0.1743 -0.0451 0.4434 0.027 Uiso 1 1 calc R . .
C59 C -0.2253(5) 0.0684(4) 0.4311(3) 0.0260(15) Uani 1 1 d . . .
H59 H -0.2959 0.0531 0.4449 0.031 Uiso 1 1 calc R . .
C60 C -0.1962(5) 0.1491(4) 0.4116(3) 0.0276(16) Uani 1 1 d . . .
H60 H -0.2468 0.1889 0.4110 0.033 Uiso 1 1 calc R . .
C61 C -0.0914(5) 0.1713(4) 0.3928(3) 0.0242(15) Uani 1 1 d . . .
H61 H -0.0707 0.2269 0.3799 0.029 Uiso 1 1 calc R . .
C62 C 0.0637(4) 0.4195(4) 0.3261(3) 0.0179(13) Uani 1 1 d . . .
C63 C 0.0017(5) 0.4144(4) 0.3866(3) 0.0238(14) Uani 1 1 d . . .
H63 H 0.0204 0.3806 0.4268 0.029 Uiso 1 1 calc R . .
C64 C -0.0881(5) 0.4585(4) 0.3888(4) 0.0288(16) Uani 1 1 d . . .
H64 H -0.1283 0.4564 0.4318 0.035 Uiso 1 1 calc R . .
C65 C -0.1188(5) 0.5047(4) 0.3296(4) 0.0255(15) Uani 1 1 d . . .
H65 H -0.1812 0.5333 0.3304 0.031 Uiso 1 1 calc R . .
C66 C -0.0574(5) 0.5089(4) 0.2685(4) 0.0254(15) Uani 1 1 d . . .
H66 H -0.0785 0.5408 0.2273 0.031 Uiso 1 1 calc R . .
C67 C 0.0322(4) 0.4686(4) 0.2660(3) 0.0205(14) Uani 1 1 d . . .
H67 H 0.0737 0.4735 0.2239 0.025 Uiso 1 1 calc R . .
O1A O 0.3364(4) 0.3746(3) 0.6751(3) 0.0532(15) Uani 1 1 d . . .
H1A H 0.2996 0.3564 0.6255 0.064 Uiso 1 1 d R . .
C2A C 0.4468(6) 0.3707(5) 0.6646(5) 0.062(2) Uani 1 1 d . . .
H2AA H 0.4918 0.3706 0.7162 0.075 Uiso 1 1 d R . .
H2AB H 0.4750 0.4207 0.6414 0.075 Uiso 1 1 d R . .
H2AC H 0.4500 0.3181 0.6289 0.075 Uiso 1 1 d R . .

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 0.0216(3) 0.0134(3) 0.0138(2) 0.00087(19) -0.00065(19) 0.0021(2)
Cl1 0.0459(10) 0.0198(9) 0.0156(8) 0.0042(7) 0.0020(7) 0.0032(8)
Cl2 0.0340(9) 0.0159(9) 0.0216(8) -0.0022(7) 0.0006(7) 0.0019(7)
P1 0.0199(8) 0.0136(9) 0.0136(8) 0.0009(7) -0.0010(7) 0.0009(7)
P2 0.0186(8) 0.0145(9) 0.0169(8) 0.0018(7) -0.0002(7) 0.0021(7)
O1 0.026(2) 0.018(3) 0.025(3) 0.0095(19) -0.004(2) 0.005(2)
O2 0.019(2) 0.013(2) 0.020(2) 0.0023(18) 0.0005(17) 0.0051(18)
O3 0.018(2) 0.016(2) 0.0084(19) 0.0003(17) -0.0020(16) -0.0003(18)
O4 0.019(2) 0.009(2) 0.013(2) -0.0016(17) -0.0059(17) 0.0017(17)
O5 0.015(2) 0.017(2) 0.022(2) 0.0044(18) -0.0024(17) 0.0025(18)
C1 0.010(3) 0.018(3) 0.017(3) 0.002(3) -0.004(2) 0.002(3)
C2 0.022(3) 0.020(4) 0.020(3) 0.001(3) -0.005(3) 0.004(3)
C3 0.028(4) 0.014(4) 0.026(3) 0.002(3) -0.001(3) -0.003(3)
C4 0.023(3) 0.012(3) 0.019(3) -0.001(3) -0.007(3) 0.000(3)
C5 0.017(3) 0.021(4) 0.013(3) 0.001(3) -0.004(2) 0.007(3)
C6 0.018(3) 0.011(3) 0.016(3) -0.001(3) -0.002(3) 0.000(3)
C7 0.018(3) 0.020(4) 0.021(3) -0.001(3) -0.011(3) -0.003(3)
C8 0.030(4) 0.025(4) 0.033(4) 0.008(3) -0.008(3) 0.003(3)
C9 0.030(4) 0.029(4) 0.030(4) -0.002(3) -0.007(3) 0.001(3)
C10 0.023(3) 0.028(4) 0.033(4) 0.008(3) -0.004(3) -0.008(3)
C11 0.024(3) 0.017(4) 0.024(3) 0.010(3) 0.002(3) 0.002(3)
C12 0.022(3) 0.013(3) 0.020(3) 0.008(3) -0.005(3) -0.002(3)
C13 0.016(3) 0.013(3) 0.019(3) 0.004(3) 0.004(3) 0.001(3)
C14 0.016(3) 0.012(3) 0.024(3) 0.002(3) -0.008(3) 0.002(3)
C15 0.018(3) 0.025(4) 0.029(3) 0.001(3) 0.000(3) 0.002(3)
C16 0.025(3) 0.016(4) 0.021(3) -0.003(3) -0.003(3) 0.005(3)
C17 0.018(3) 0.011(3) 0.022(3) 0.002(3) -0.008(3) 0.000(3)
C18 0.026(3) 0.026(3) 0.038(3) 0.000(3) 0.006(3) 0.007(3)
C19 0.038(5) 0.043(5) 0.038(6) -0.007(4) 0.021(4) -0.004(4)
C20 0.049(6) 0.037(6) 0.065(6) 0.006(5) 0.025(5) 0.023(5)
C21 0.028(5) 0.056(7) 0.060(5) -0.030(5) 0.010(4) 0.006(4)
C19' 0.024(7) 0.038(11) 0.048(12) -0.003(11) 0.015(9) 0.002(9)
C20' 0.037(12) 0.028(8) 0.067(12) 0.003(9) 0.024(11) 0.009(8)
C21' 0.019(11) 0.048(12) 0.041(7) -0.008(9) 0.014(8) 0.004(11)
C22 0.020(3) 0.016(4) 0.023(3) -0.002(3) -0.005(3) 0.002(3)
C23 0.021(3) 0.018(4) 0.020(3) 0.002(3) 0.003(3) 0.007(3)
C24 0.017(3) 0.017(3) 0.017(3) 0.001(3) 0.003(3) 0.000(3)
C25 0.023(3) 0.010(3) 0.028(4) -0.007(3) 0.001(3) -0.001(3)
C26 0.017(3) 0.024(4) 0.020(3) 0.002(3) 0.003(3) 0.004(3)
C27 0.016(3) 0.021(4) 0.022(3) 0.006(3) 0.003(3) 0.003(3)
C28 0.017(3) 0.018(3) 0.012(3) 0.000(3) 0.005(2) 0.001(3)
C29 0.013(3) 0.033(4) 0.031(4) -0.002(3) 0.001(3) 0.004(3)
C30 0.039(4) 0.059(6) 0.032(4) -0.014(4) 0.005(3) -0.003(4)
C31 0.034(4) 0.038(5) 0.042(4) -0.007(4) -0.008(3) -0.009(4)
C32 0.038(4) 0.056(6) 0.035(4) -0.015(4) -0.024(3) 0.009(4)
C33 0.016(3) 0.022(4) 0.020(3) 0.008(3) 0.004(3) 0.002(3)
C34 0.023(3) 0.015(3) 0.014(3) 0.001(3) 0.006(3) 0.013(3)
C35 0.019(3) 0.009(3) 0.016(3) 0.004(2) 0.003(3) 0.006(3)
C36 0.021(3) 0.028(4) 0.022(3) 0.009(3) -0.001(3) 0.003(3)
C37 0.022(3) 0.029(4) 0.023(3) 0.008(3) -0.004(2) 0.003(3)
C38 0.020(3) 0.020(4) 0.021(3) 0.006(3) 0.003(3) 0.007(3)
C39 0.020(3) 0.015(3) 0.021(3) 0.003(3) 0.001(3) 0.003(3)
C40 0.032(3) 0.043(4) 0.024(3) 0.014(3) -0.009(3) -0.007(3)
C41 0.024(4) 0.019(4) 0.016(4) -0.001(3) -0.003(3) 0.012(3)
C42 0.075(8) 0.024(5) 0.036(7) 0.008(5) -0.031(6) 0.001(5)
C43 0.047(4) 0.040(5) 0.036(4) 0.015(3) -0.002(3) -0.002(3)
C41' 0.044(9) 0.038(7) 0.021(7) 0.009(5) -0.002(6) 0.003(6)
C42' 0.048(5) 0.032(5) 0.039(5) 0.011(4) -0.007(3) 0.004(4)
C43' 0.060(8) 0.051(9) 0.031(7) 0.022(7) -0.014(6) -0.026(7)
C44 0.015(3) 0.017(3) 0.022(3) 0.006(3) 0.005(3) 0.002(3)
C45 0.013(3) 0.017(3) 0.025(3) 0.009(3) -0.003(3) -0.006(3)
C46 0.016(3) 0.011(3) 0.024(3) 0.002(3) -0.001(3) 0.000(3)
C47 0.027(4) 0.018(4) 0.022(3) 0.001(3) 0.001(3) 0.001(3)
C48 0.016(3) 0.015(4) 0.038(4) 0.005(3) -0.002(3) 0.000(3)
C49 0.028(4) 0.009(3) 0.038(4) 0.005(3) -0.003(3) -0.001(3)
C50 0.021(3) 0.009(3) 0.024(3) 0.007(3) -0.003(3) 0.003(3)
C51 0.018(3) 0.033(4) 0.046(4) -0.008(3) 0.000(3) 0.006(3)
C52 0.041(5) 0.101(7) 0.045(5) -0.036(5) 0.004(4) 0.024(5)
C53 0.023(4) 0.028(4) 0.046(4) -0.001(3) -0.004(3) 0.002(3)
C54 0.026(4) 0.036(5) 0.108(7) -0.016(5) 0.021(4) 0.000(4)
C55 0.021(3) 0.018(4) 0.023(3) 0.007(3) -0.006(3) -0.004(3)
C56 0.018(3) 0.016(3) 0.015(3) 0.000(3) -0.003(2) 0.000(3)
C57 0.023(3) 0.025(4) 0.020(3) -0.002(3) 0.002(3) 0.001(3)
C58 0.025(3) 0.022(4) 0.018(3) 0.004(3) 0.000(3) -0.003(3)
C59 0.020(3) 0.029(4) 0.027(4) 0.005(3) 0.002(3) 0.002(3)
C60 0.028(4) 0.034(4) 0.023(3) 0.005(3) 0.008(3) 0.007(3)
C61 0.031(4) 0.018(4) 0.025(3) 0.005(3) 0.011(3) 0.003(3)
C62 0.021(3) 0.013(3) 0.015(3) -0.003(3) -0.005(3) -0.001(3)
C63 0.024(3) 0.024(4) 0.022(3) 0.005(3) -0.001(3) 0.004(3)
C64 0.030(4) 0.024(4) 0.032(4) -0.003(3) 0.012(3) 0.002(3)
C65 0.021(3) 0.023(4) 0.035(4) 0.005(3) 0.005(3) 0.009(3)
C66 0.025(4) 0.015(4) 0.030(4) 0.000(3) -0.006(3) -0.002(3)
C67 0.020(3) 0.016(3) 0.026(3) 0.004(3) 0.004(3) 0.002(3)
O1A 0.034(3) 0.077(4) 0.042(3) -0.012(3) -0.004(2) 0.019(3)
C2A 0.043(5) 0.064(6) 0.086(7) 0.034(5) 0.006(5) 0.012(4)

_geom_special_details            
;
;

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 P2 2.2384(16) . ?
Pd1 P1 2.2452(16) . ?
Pd1 Cl1 2.3342(15) . ?
Pd1 Cl2 2.3551(15) . ?
P1 O3 1.600(3) . ?
P1 O2 1.607(4) . ?
P1 C56 1.798(5) . ?
P2 O4 1.602(4) . ?
P2 O5 1.621(4) . ?
P2 C62 1.803(6) . ?
O1 C1 1.377(6) . ?
O1 H1 0.75(6) . ?
O2 C13 1.422(6) . ?
O3 C24 1.401(6) . ?
O4 C35 1.420(6) . ?
O5 C46 1.432(6) . ?
C1 C6 1.385(7) . ?
C1 C2 1.394(8) . ?
C2 C3 1.396(7) . ?
C2 C55 1.532(8) . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(7) . ?
C4 C7 1.538(7) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.516(7) . ?
C7 C10 1.538(7) . ?
C7 C8 1.545(8) . ?
C7 C9 1.553(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.373(7) . ?
C12 C14 1.399(7) . ?
C13 C17 1.395(7) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(7) . ?
C15 C18 1.531(8) . ?
C16 C17 1.403(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.511(7) . ?
C18 C21 1.529(5) . ?
C18 C19 1.531(5) . ?
C18 C19' 1.531(5) . ?
C18 C20' 1.532(5) . ?
C18 C21' 1.537(5) . ?
C18 C20 1.539(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C23 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.398(7) . ?
C23 C24 1.399(7) . ?
C24 C28 1.391(7) . ?
C25 C26 1.383(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(8) . ?
C26 C29 1.537(8) . ?
C27 C28 1.393(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.509(7) . ?
C29 C30 1.509(8) . ?
C29 C32 1.532(8) . ?
C29 C31 1.533(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.510(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.381(7) . ?
C34 C36 1.397(7) . ?
C35 C39 1.374(7) . ?
C36 C37 1.397(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 C40 1.522(8) . ?
C38 C39 1.387(7) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(7) . ?
C40 C42 1.521(5) . ?
C40 C41' 1.526(5) . ?
C40 C43' 1.530(5) . ?
C40 C41 1.537(5) . ?
C40 C43 1.558(5) . ?
C40 C42' 1.560(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44 C45 1.510(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.390(7) . ?
C45 C46 1.398(7) . ?
C46 C50 1.376(7) . ?
C47 C48 1.399(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(8) . ?
C48 C51 1.526(8) . ?
C49 C50 1.397(8) . ?
C49 H49 0.9500 . ?
C50 C55 1.522(7) . ?
C51 C52 1.516(9) . ?
C51 C53 1.540(8) . ?
C51 C54 1.549(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.388(8) . ?
C56 C57 1.399(8) . ?
C57 C58 1.390(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(7) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.382(7) . ?
C62 C67 1.416(8) . ?
C63 C64 1.397(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.358(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
O1A C2A 1.417(7) . ?
O1A H1A 0.8999 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 102.82(6) . . ?
P2 Pd1 Cl1 171.68(6) . . ?
P1 Pd1 Cl1 82.18(6) . . ?
P2 Pd1 Cl2 82.81(6) . . ?
P1 Pd1 Cl2 173.08(5) . . ?
Cl1 Pd1 Cl2 91.77(6) . . ?
O3 P1 O2 104.67(19) . . ?
O3 P1 C56 106.7(2) . . ?
O2 P1 C56 101.7(2) . . ?
O3 P1 Pd1 113.72(15) . . ?
O2 P1 Pd1 116.70(15) . . ?
C56 P1 Pd1 112.14(19) . . ?
O4 P2 O5 102.82(19) . . ?
O4 P2 C62 107.5(2) . . ?
O5 P2 C62 104.2(2) . . ?
O4 P2 Pd1 113.29(15) . . ?
O5 P2 Pd1 117.20(15) . . ?
C62 P2 Pd1 110.96(19) . . ?
C1 O1 H1 113(5) . . ?
C13 O2 P1 125.6(3) . . ?
C24 O3 P1 128.5(3) . . ?
C35 O4 P2 130.4(3) . . ?
C46 O5 P2 120.4(3) . . ?
O1 C1 C6 116.8(5) . . ?
O1 C1 C2 121.1(5) . . ?
C6 C1 C2 121.9(5) . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 C55 120.7(5) . . ?
C3 C2 C55 121.1(5) . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C7 120.3(5) . . ?
C5 C4 C7 122.5(5) . . ?
C6 C5 C4 122.8(5) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 C11 119.9(5) . . ?
C5 C6 C11 122.0(5) . . ?
C4 C7 C10 110.3(5) . . ?
C4 C7 C8 112.6(5) . . ?
C10 C7 C8 107.9(5) . . ?
C4 C7 C9 107.9(5) . . ?
C10 C7 C9 109.8(5) . . ?
C8 C7 C9 108.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 115.7(4) . . ?
C6 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C6 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C14 117.1(5) . . ?
C13 C12 C11 122.5(5) . . ?
C14 C12 C11 120.2(5) . . ?
C12 C13 C17 123.0(5) . . ?
C12 C13 O2 119.2(5) . . ?
C17 C13 O2 117.5(5) . . ?
C15 C14 C12 123.3(5) . . ?
C15 C14 H14 118.4 . . ?
C12 C14 H14 118.4 . . ?
C14 C15 C16 116.9(5) . . ?
C14 C15 C18 120.1(4) . . ?
C16 C15 C18 122.7(4) . . ?
C15 C16 C17 122.1(5) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C13 C17 C16 117.2(5) . . ?
C13 C17 C22 122.1(5) . . ?
C16 C17 C22 120.0(5) . . ?
C21 C18 C15 111.5(4) . . ?
C21 C18 C19 109.6(4) . . ?
C15 C18 C19 110.0(4) . . ?
C15 C18 C19' 110.6(5) . . ?
C15 C18 C20' 110.3(5) . . ?
C19' C18 C20' 109.5(5) . . ?
C15 C18 C21' 109.4(5) . . ?
C19' C18 C21' 108.5(5) . . ?
C20' C18 C21' 108.5(5) . . ?
C21 C18 C20 108.5(4) . . ?
C15 C18 C20 108.8(4) . . ?
C19 C18 C20 108.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.4 . . ?
C18 C20 H20B 109.6 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.4 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19' H19D 109.1 . . ?
C18 C19' H19E 109.7 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.7 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.3 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.6 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C21' H21D 109.2 . . ?
C18 C21' H21E 109.4 . . ?
H21D C21' H21E 109.5 . . ?
C18 C21' H21F 109.8 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C17 C22 C23 122.1(5) . . ?
C17 C22 H22A 106.8 . . ?
C23 C22 H22A 106.8 . . ?
C17 C22 H22B 106.8 . . ?
C23 C22 H22B 106.8 . . ?
H22A C22 H22B 106.6 . . ?
C25 C23 C24 117.2(5) . . ?
C25 C23 C22 119.5(5) . . ?
C24 C23 C22 123.0(5) . . ?
C28 C24 C23 121.6(5) . . ?
C28 C24 O3 117.3(5) . . ?
C23 C24 O3 120.9(5) . . ?
C26 C25 C23 123.4(6) . . ?
C26 C25 H25 118.3 . . ?
C23 C25 H25 118.3 . . ?
C25 C26 C27 117.0(5) . . ?
C25 C26 C29 119.5(5) . . ?
C27 C26 C29 123.5(5) . . ?
C28 C27 C26 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C24 C28 C27 118.5(5) . . ?
C24 C28 C33 121.6(5) . . ?
C27 C28 C33 119.8(5) . . ?
C30 C29 C32 110.6(6) . . ?
C30 C29 C31 108.3(5) . . ?
C32 C29 C31 107.1(5) . . ?
C30 C29 C26 108.8(5) . . ?
C32 C29 C26 111.5(5) . . ?
C31 C29 C26 110.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.8 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.6 . . ?
C29 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.4 . . ?
C29 C32 H32B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.6 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 114.0(4) . . ?
C28 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C36 117.3(5) . . ?
C35 C34 C33 122.6(5) . . ?
C36 C34 C33 120.1(5) . . ?
C39 C35 C34 123.0(5) . . ?
C39 C35 O4 121.1(5) . . ?
C34 C35 O4 115.8(5) . . ?
C37 C36 C34 122.6(5) . . ?
C37 C36 H36 118.7 . . ?
C34 C36 H36 118.7 . . ?
C38 C37 C36 116.2(5) . . ?
C38 C37 C40 122.0(4) . . ?
C36 C37 C40 121.6(4) . . ?
C37 C38 C39 123.5(5) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C35 C39 C38 117.4(5) . . ?
C35 C39 C44 123.6(5) . . ?
C38 C39 C44 118.7(5) . . ?
C42 C40 C37 112.8(4) . . ?
C37 C40 C41' 112.1(5) . . ?
C37 C40 C43' 112.6(5) . . ?
C41' C40 C43' 112.6(5) . . ?
C42 C40 C41 111.5(5) . . ?
C37 C40 C41 111.7(4) . . ?
C42 C40 C43 108.7(5) . . ?
C37 C40 C43 107.2(4) . . ?
C41 C40 C43 104.5(4) . . ?
C37 C40 C42' 105.9(4) . . ?
C41' C40 C42' 106.6(5) . . ?
C43' C40 C42' 106.5(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41' H41D 109.5 . . ?
C40 C41' H41E 109.4 . . ?
H41D C41' H41E 109.5 . . ?
C40 C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40 C42' H42D 109.4 . . ?
C40 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C40 C43' H43D 109.4 . . ?
C40 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C40 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C45 C44 C39 119.3(5) . . ?
C45 C44 H44A 107.5 . . ?
C39 C44 H44A 107.5 . . ?
C45 C44 H44B 107.5 . . ?
C39 C44 H44B 107.5 . . ?
H44A C44 H44B 107.0 . . ?
C47 C45 C46 118.6(5) . . ?
C47 C45 C44 118.8(5) . . ?
C46 C45 C44 122.4(5) . . ?
C50 C46 C45 121.6(5) . . ?
C50 C46 O5 121.4(5) . . ?
C45 C46 O5 117.0(5) . . ?
C45 C47 C48 122.0(5) . . ?
C45 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 116.5(5) . . ?
C49 C48 C51 120.1(5) . . ?
C47 C48 C51 123.4(6) . . ?
C48 C49 C50 123.4(6) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C46 C50 C49 117.6(5) . . ?
C46 C50 C55 122.7(5) . . ?
C49 C50 C55 119.6(5) . . ?
C52 C51 C48 111.9(5) . . ?
C52 C51 C53 109.3(6) . . ?
C48 C51 C53 109.6(5) . . ?
C52 C51 C54 109.1(6) . . ?
C48 C51 C54 107.3(5) . . ?
C53 C51 C54 109.6(5) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.6 . . ?
C51 C54 H54B 109.3 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C2 114.6(5) . . ?
C50 C55 H55A 108.6 . . ?
C2 C55 H55A 108.6 . . ?
C50 C55 H55B 108.6 . . ?
C2 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C61 C56 C57 119.1(5) . . ?
C61 C56 P1 118.1(4) . . ?
C57 C56 P1 122.8(4) . . ?
C58 C57 C56 119.4(6) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 C57 121.0(6) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.3(6) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 119.2(6) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C56 C61 C60 120.9(6) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C67 118.4(5) . . ?
C63 C62 P2 118.5(5) . . ?
C67 C62 P2 122.8(4) . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 120.6(5) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 118.9(6) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C67 C66 C65 121.8(6) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C66 C67 C62 119.9(5) . . ?
C66 C67 H67 120.1 . . ?
C62 C67 H67 120.1 . . ?
C2A O1A H1A 102.0 . . ?
O1A C2A H2AA 109.3 . . ?
O1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
O1A C2A H2AC 109.6 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
#Cl2 Pd1 P1 O3 157.4(5) . . . . ?
#Cl2 Pd1 P1 O2 -80.5(5) . . . . ?
#Cl2 Pd1 P1 C56 36.3(6) . . . . ?
#Cl1 Pd1 P2 O4 -141.2(4) . . . . ?
#Cl1 Pd1 P2 O5 99.3(4) . . . . ?
#Cl1 Pd1 P2 C62 -20.1(5) . . . . ?
P2 Pd1 P1 O3 13.52(16) . . . . ?
Cl1 Pd1 P1 O3 -173.25(16) . . . . ?
P2 Pd1 P1 O2 135.56(15) . . . . ?
Cl1 Pd1 P1 O2 -51.21(16) . . . . ?
P2 Pd1 P1 C56 -107.7(2) . . . . ?
Cl1 Pd1 P1 C56 65.6(2) . . . . ?
P1 Pd1 P2 O4 -14.91(16) . . . . ?
Cl2 Pd1 P2 O4 169.19(16) . . . . ?
P1 Pd1 P2 O5 -134.44(16) . . . . ?
Cl2 Pd1 P2 O5 49.66(16) . . . . ?
P1 Pd1 P2 C62 106.1(2) . . . . ?
Cl2 Pd1 P2 C62 -69.8(2) . . . . ?
O3 P1 O2 C13 32.4(4) . . . . ?
C56 P1 O2 C13 143.4(4) . . . . ?
Pd1 P1 O2 C13 -94.2(4) . . . . ?
O2 P1 O3 C24 83.4(5) . . . . ?
C56 P1 O3 C24 -24.0(5) . . . . ?
Pd1 P1 O3 C24 -148.1(4) . . . . ?
O5 P2 O4 C35 -81.0(4) . . . . ?
C62 P2 O4 C35 28.6(5) . . . . ?
Pd1 P2 O4 C35 151.5(4) . . . . ?
O4 P2 O5 C46 -38.0(4) . . . . ?
C62 P2 O5 C46 -150.1(4) . . . . ?
Pd1 P2 O5 C46 86.9(4) . . . . ?
O1 C1 C2 C3 -178.1(5) . . . . ?
C6 C1 C2 C3 6.3(8) . . . . ?
O1 C1 C2 C55 7.8(8) . . . . ?
C6 C1 C2 C55 -167.8(5) . . . . ?
C1 C2 C3 C4 -2.4(8) . . . . ?
C55 C2 C3 C4 171.6(5) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C2 C3 C4 C7 -179.0(5) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C7 C4 C5 C6 179.3(5) . . . . ?
O1 C1 C6 C5 178.2(4) . . . . ?
C2 C1 C6 C5 -6.0(8) . . . . ?
O1 C1 C6 C11 -7.6(7) . . . . ?
C2 C1 C6 C11 168.2(5) . . . . ?
C4 C5 C6 C1 1.8(8) . . . . ?
C4 C5 C6 C11 -172.2(5) . . . . ?
C3 C4 C7 C10 -45.2(7) . . . . ?
C5 C4 C7 C10 137.4(6) . . . . ?
C3 C4 C7 C8 -165.7(5) . . . . ?
C5 C4 C7 C8 16.9(8) . . . . ?
C3 C4 C7 C9 74.8(7) . . . . ?
C5 C4 C7 C9 -102.6(6) . . . . ?
C1 C6 C11 C12 54.0(7) . . . . ?
C5 C6 C11 C12 -132.0(5) . . . . ?
C6 C11 C12 C13 -121.3(6) . . . . ?
C6 C11 C12 C14 63.4(7) . . . . ?
C14 C12 C13 C17 5.8(8) . . . . ?
C11 C12 C13 C17 -169.6(5) . . . . ?
C14 C12 C13 O2 179.6(5) . . . . ?
C11 C12 C13 O2 4.2(8) . . . . ?
P1 O2 C13 C12 110.5(5) . . . . ?
P1 O2 C13 C17 -75.3(6) . . . . ?
C13 C12 C14 C15 -0.4(8) . . . . ?
C11 C12 C14 C15 175.1(5) . . . . ?
C12 C14 C15 C16 -2.7(8) . . . . ?
C12 C14 C15 C18 -176.6(5) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C18 C15 C16 C17 174.6(5) . . . . ?
C12 C13 C17 C16 -7.5(8) . . . . ?
O2 C13 C17 C16 178.6(5) . . . . ?
C12 C13 C17 C22 163.5(5) . . . . ?
O2 C13 C17 C22 -10.4(8) . . . . ?
C15 C16 C17 C13 4.0(8) . . . . ?
C15 C16 C17 C22 -167.3(5) . . . . ?
C14 C15 C18 C21 178.9(6) . . . . ?
C16 C15 C18 C21 5.4(7) . . . . ?
C14 C15 C18 C19 -59.3(7) . . . . ?
C16 C15 C18 C19 127.2(6) . . . . ?
C14 C15 C18 C19' -22.9(14) . . . . ?
C16 C15 C18 C19' 163.6(14) . . . . ?
C14 C15 C18 C20' 98.3(14) . . . . ?
C16 C15 C18 C20' -75.2(14) . . . . ?
C14 C15 C18 C21' -142.3(14) . . . . ?
C16 C15 C18 C21' 44.2(14) . . . . ?
C14 C15 C18 C20 59.3(7) . . . . ?
C16 C15 C18 C20 -114.2(6) . . . . ?
C13 C17 C22 C23 91.9(7) . . . . ?
C16 C17 C22 C23 -97.4(7) . . . . ?
C17 C22 C23 C25 136.2(5) . . . . ?
C17 C22 C23 C24 -50.1(8) . . . . ?
C25 C23 C24 C28 3.2(8) . . . . ?
C22 C23 C24 C28 -170.6(5) . . . . ?
C25 C23 C24 O3 -171.3(4) . . . . ?
C22 C23 C24 O3 14.9(8) . . . . ?
P1 O3 C24 C28 107.4(5) . . . . ?
P1 O3 C24 C23 -77.9(6) . . . . ?
C24 C23 C25 C26 -1.9(8) . . . . ?
C22 C23 C25 C26 172.2(5) . . . . ?
C23 C25 C26 C27 -1.1(8) . . . . ?
C23 C25 C26 C29 177.6(5) . . . . ?
C25 C26 C27 C28 2.9(8) . . . . ?
C29 C26 C27 C28 -175.8(5) . . . . ?
C23 C24 C28 C27 -1.6(8) . . . . ?
O3 C24 C28 C27 173.1(4) . . . . ?
C23 C24 C28 C33 179.2(5) . . . . ?
O3 C24 C28 C33 -6.1(7) . . . . ?
C26 C27 C28 C24 -1.6(8) . . . . ?
C26 C27 C28 C33 177.6(5) . . . . ?
C25 C26 C29 C30 -66.7(7) . . . . ?
C27 C26 C29 C30 111.9(6) . . . . ?
C25 C26 C29 C32 170.9(5) . . . . ?
C27 C26 C29 C32 -10.4(8) . . . . ?
C25 C26 C29 C31 52.0(7) . . . . ?
C27 C26 C29 C31 -129.4(6) . . . . ?
C24 C28 C33 C34 95.9(6) . . . . ?
C27 C28 C33 C34 -83.3(6) . . . . ?
C28 C33 C34 C35 -98.6(6) . . . . ?
C28 C33 C34 C36 83.7(6) . . . . ?
C36 C34 C35 C39 0.5(8) . . . . ?
C33 C34 C35 C39 -177.2(5) . . . . ?
C36 C34 C35 O4 -175.8(4) . . . . ?
C33 C34 C35 O4 6.4(7) . . . . ?
P2 O4 C35 C39 78.1(6) . . . . ?
P2 O4 C35 C34 -105.5(5) . . . . ?
C35 C34 C36 C37 2.4(8) . . . . ?
C33 C34 C36 C37 -179.8(5) . . . . ?
C34 C36 C37 C38 -4.0(8) . . . . ?
C34 C36 C37 C40 -178.5(5) . . . . ?
C36 C37 C38 C39 2.9(8) . . . . ?
C40 C37 C38 C39 177.4(5) . . . . ?
C34 C35 C39 C38 -1.6(8) . . . . ?
O4 C35 C39 C38 174.6(5) . . . . ?
C34 C35 C39 C44 171.4(5) . . . . ?
O4 C35 C39 C44 -12.4(8) . . . . ?
C37 C38 C39 C35 -0.2(8) . . . . ?
C37 C38 C39 C44 -173.6(5) . . . . ?
C38 C37 C40 C42 -70.3(7) . . . . ?
C36 C37 C40 C42 103.9(7) . . . . ?
C38 C37 C40 C41' 133.7(7) . . . . ?
C36 C37 C40 C41' -52.1(8) . . . . ?
C38 C37 C40 C43' 5.5(8) . . . . ?
C36 C37 C40 C43' 179.8(8) . . . . ?
C38 C37 C40 C41 163.1(6) . . . . ?
C36 C37 C40 C41 -22.6(7) . . . . ?
C38 C37 C40 C43 49.3(7) . . . . ?
C36 C37 C40 C43 -136.5(7) . . . . ?
C38 C37 C40 C42' -110.4(7) . . . . ?
C36 C37 C40 C42' 63.8(8) . . . . ?
C35 C39 C44 C45 47.3(7) . . . . ?
C38 C39 C44 C45 -139.7(5) . . . . ?
C39 C44 C45 C47 93.5(6) . . . . ?
C39 C44 C45 C46 -91.6(7) . . . . ?
C47 C45 C46 C50 7.5(8) . . . . ?
C44 C45 C46 C50 -167.4(5) . . . . ?
C47 C45 C46 O5 -176.6(5) . . . . ?
C44 C45 C46 O5 8.5(8) . . . . ?
P2 O5 C46 C50 -101.8(5) . . . . ?
P2 O5 C46 C45 82.2(5) . . . . ?
C46 C45 C47 C48 -2.5(9) . . . . ?
C44 C45 C47 C48 172.6(5) . . . . ?
C45 C47 C48 C49 -2.4(9) . . . . ?
C45 C47 C48 C51 177.6(6) . . . . ?
C47 C48 C49 C50 2.8(9) . . . . ?
C51 C48 C49 C50 -177.2(5) . . . . ?
C45 C46 C50 C49 -7.1(8) . . . . ?
O5 C46 C50 C49 177.2(5) . . . . ?
C45 C46 C50 C55 169.8(5) . . . . ?
O5 C46 C50 C55 -6.0(8) . . . . ?
C48 C49 C50 C46 1.8(9) . . . . ?
C48 C49 C50 C55 -175.2(5) . . . . ?
C49 C48 C51 C52 -177.4(6) . . . . ?
C47 C48 C51 C52 2.5(9) . . . . ?
C49 C48 C51 C53 -56.0(8) . . . . ?
C47 C48 C51 C53 124.0(6) . . . . ?
C49 C48 C51 C54 62.9(7) . . . . ?
C47 C48 C51 C54 -117.1(7) . . . . ?
C46 C50 C55 C2 130.4(6) . . . . ?
C49 C50 C55 C2 -52.8(7) . . . . ?
C1 C2 C55 C50 -54.2(7) . . . . ?
C3 C2 C55 C50 131.9(5) . . . . ?
O3 P1 C56 C61 -82.5(5) . . . . ?
O2 P1 C56 C61 168.1(4) . . . . ?
Pd1 P1 C56 C61 42.6(5) . . . . ?
O3 P1 C56 C57 97.3(5) . . . . ?
O2 P1 C56 C57 -12.1(5) . . . . ?
Pd1 P1 C56 C57 -137.5(4) . . . . ?
C61 C56 C57 C58 0.1(8) . . . . ?
P1 C56 C57 C58 -179.8(4) . . . . ?
C56 C57 C58 C59 -0.4(8) . . . . ?
C57 C58 C59 C60 1.0(9) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C57 C56 C61 C60 -0.2(8) . . . . ?
P1 C56 C61 C60 179.7(4) . . . . ?
C59 C60 C61 C56 0.7(9) . . . . ?
O4 P2 C62 C63 122.3(4) . . . . ?
O5 P2 C62 C63 -129.1(4) . . . . ?
Pd1 P2 C62 C63 -2.1(5) . . . . ?
O4 P2 C62 C67 -51.7(5) . . . . ?
O5 P2 C62 C67 57.0(5) . . . . ?
Pd1 P2 C62 C67 -176.1(4) . . . . ?
C67 C62 C63 C64 -1.4(8) . . . . ?
P2 C62 C63 C64 -175.7(5) . . . . ?
C62 C63 C64 C65 2.6(9) . . . . ?
C63 C64 C65 C66 -1.8(9) . . . . ?
C64 C65 C66 C67 -0.1(9) . . . . ?
C65 C66 C67 C62 1.2(9) . . . . ?
C63 C62 C67 C66 -0.4(8) . . . . ?
P2 C62 C67 C66 173.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 C46 0.75(6) 2.67(6) 3.377(7) 159(6) .
O1 H1 C50 0.75(6) 2.28(6) 2.910(7) 142(6) .
O1A H1A Cl1 0.90 2.58 3.319(5) 139.8 .
O1A H1A Cl2 0.90 2.54 3.267(5) 138.0 .

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.109

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
_platon_squeeze_void_content
1 0.500 0.500 1.000 322 80 ' '
2 0.342 0.150 0.204 19 3 ' '
3 0.658 0.850 0.796 19 3 ' '
_platon_squeeze_details          
;
volume contains two methanol molecules.
;

_iucr_refine_instruction_details 
;
TITL 10061 in P-1
CELL 0.71073 12.421 15.899 17.188 97.341 98.159 97.589
ZERR 2.00 0.002 0.003 0.004 0.003 0.003 0.004
LATT 1
SFAC C H O P CL PD
UNIT 140 176 16 4 4 2
TEMP -173
SIZE 0.17 0.19 0.37

acta 50.5
conf
wpdb -2
htab o1 c46
htab o1 c50
htab o1a cl1
htab o1a cl2
htab
sadi 0.004 c18 c19 c18 c20 c18 c21 c18 c19' c18 c20' c18 c21'
sadi 0.009 c15 c19 c15 c20 c15 c21 c15 c19' c15 c20' c15 c21'
sadi 0.009 c19 c20 c20 c21 c21 c19 c19' c20' c20' c21' c21' c19'

sadi 0.004 c40 c41 c40 c42 c40 c43 c40 c41' c40 c42' c40 c43'
sadi 0.009 c37 c41 c37 c42 c37 c43 c37 c41' c37 c42' c37 c43'
sadi 0.009 c41 c42 c42 c43 c43 c41 c41' c42' c42' c43' c43' c41'
delu 0.009 c15 c18 > c21'
delu 0.009 c37 c40 > c43'
simu 0.009 c15 c18 > c21' c37 c40 > c43'
isor 0.004 c41 c43 c42'
bond $h

L.S. 8
FMAP 2
PLAN 20
WGHT 0.056000
FVAR 37.28106 0.79637 0.43493
PD1 6 0.187215 0.281254 0.424520 11.00000 0.02160 0.01343 =
0.01379 0.00087 -0.00065 0.00205
CL1 5 0.188707 0.218588 0.540223 11.00000 0.04593 0.01980 =
0.01561 0.00421 0.00202 0.00320
CL2 5 0.252299 0.418437 0.498003 11.00000 0.03397 0.01589 =
0.02159 -0.00221 0.00062 0.00188
P1 4 0.115796 0.146790 0.367187 11.00000 0.01992 0.01358 =
0.01357 0.00091 -0.00095 0.00090
P2 4 0.172662 0.355305 0.322141 11.00000 0.01856 0.01454 =
0.01689 0.00177 -0.00020 0.00209
O1 3 0.374654 0.226390 0.373924 11.00000 0.02562 0.01834 =
0.02528 0.00953 -0.00389 0.00483
H1 2 0.375391 0.254475 0.342225 11.00000 -1.20000
O2 3 0.182082 0.071786 0.392608 11.00000 0.01878 0.01295 =
0.02021 0.00229 0.00054 0.00513
O3 3 0.101060 0.133410 0.272195 11.00000 0.01755 0.01649 =
0.00837 0.00032 -0.00197 -0.00027
O4 3 0.148310 0.295486 0.237307 11.00000 0.01877 0.00916 =
0.01346 -0.00159 -0.00586 0.00166
O5 3 0.279108 0.422992 0.314776 11.00000 0.01529 0.01718 =
0.02231 0.00441 -0.00235 0.00254
C1 1 0.468039 0.245654 0.430584 11.00000 0.00995 0.01818 =
0.01719 0.00155 -0.00443 0.00218
C2 1 0.531378 0.326861 0.444389 11.00000 0.02229 0.01976 =
0.01984 0.00144 -0.00520 0.00442
C3 1 0.626767 0.340980 0.501078 11.00000 0.02849 0.01383 =
0.02566 0.00177 -0.00055 -0.00267
AFIX 43
H3 2 0.672289 0.395315 0.509639 11.00000 -1.20000
AFIX 0
C4 1 0.657480 0.278079 0.545534 11.00000 0.02348 0.01185 =
0.01857 -0.00107 -0.00729 0.00012
C5 1 0.587100 0.199915 0.532498 11.00000 0.01716 0.02087 =
0.01258 0.00104 -0.00429 0.00681
AFIX 43
H5 2 0.605189 0.156630 0.563198 11.00000 -1.20000
AFIX 0
C6 1 0.491390 0.182654 0.476347 11.00000 0.01834 0.01053 =
0.01593 -0.00140 -0.00163 -0.00003
C7 1 0.762326 0.297197 0.608285 11.00000 0.01836 0.01960 =
0.02062 -0.00141 -0.01133 -0.00283
C8 1 0.798342 0.215046 0.636036 11.00000 0.02990 0.02468 =
0.03250 0.00754 -0.00787 0.00299
AFIX 3
H8A 2 0.740332 0.186133 0.660758 11.00000 -1.50000
H8B 2 0.866332 0.230376 0.674772 11.00000 -1.50000
H8C 2 0.811190 0.176506 0.590175 11.00000 -1.50000
AFIX 0
C9 1 0.737966 0.355356 0.681419 11.00000 0.02996 0.02873 =
0.03004 -0.00182 -0.00656 0.00091
AFIX 3
H9A 2 0.712968 0.407103 0.664531 11.00000 -1.50000
H9B 2 0.805113 0.371653 0.720889 11.00000 -1.50000
H9C 2 0.680476 0.324088 0.704960 11.00000 -1.50000
AFIX 0
C10 1 0.858159 0.343499 0.574612 11.00000 0.02336 0.02818 =
0.03262 0.00823 -0.00384 -0.00819
AFIX 3
H10A 2 0.870203 0.308278 0.526438 11.00000 -1.50000
H10B 2 0.925072 0.353020 0.614403 11.00000 -1.50000
H10C 2 0.840286 0.398846 0.561697 11.00000 -1.50000
AFIX 0
C11 1 0.408648 0.101919 0.469940 11.00000 0.02402 0.01665 =
0.02424 0.01006 0.00167 0.00212
AFIX 23
H11A 2 0.343345 0.117774 0.491874 11.00000 -1.20000
H11B 2 0.441644 0.062958 0.503714 11.00000 -1.20000
AFIX 0
C12 1 0.370303 0.052872 0.386506 11.00000 0.02208 0.01282 =
0.02043 0.00809 -0.00525 -0.00200
C13 1 0.261640 0.036805 0.351705 11.00000 0.01588 0.01324 =
0.01881 0.00382 0.00449 0.00085
C14 1 0.445394 0.016624 0.344230 11.00000 0.01638 0.01205 =
0.02417 0.00234 -0.00793 0.00175
AFIX 43
H14 2 0.521025 0.027368 0.367181 11.00000 -1.20000
AFIX 0
C15 1 0.414972 -0.034198 0.270511 11.00000 0.01811 0.02502 =
0.02904 0.00118 0.00011 0.00236
C16 1 0.302342 -0.051904 0.239962 11.00000 0.02457 0.01586 =
0.02111 -0.00342 -0.00272 0.00497
AFIX 43
H16 2 0.278725 -0.087225 0.189926 11.00000 -1.20000
AFIX 0
C17 1 0.223279 -0.019127 0.280918 11.00000 0.01772 0.01111 =
0.02151 0.00196 -0.00763 0.00044
C18 1 0.501186 -0.075607 0.230106 11.00000 0.02565 0.02562 =
0.03773 -0.00009 0.00598 0.00743
PART 1
C19 1 0.591967 -0.006157 0.217285 21.00000 0.03841 0.04277 =
0.03753 -0.00668 0.02135 -0.00376
AFIX 3
H19A 2 0.618538 0.033079 0.267112 21.00000 -1.50000
H19B 2 0.562560 0.025995 0.176255 21.00000 -1.50000
H19C 2 0.652960 -0.033133 0.200246 21.00000 -1.50000
AFIX 0
C20 1 0.553441 -0.133925 0.284656 21.00000 0.04861 0.03715 =
0.06489 0.00596 0.02516 0.02305
AFIX 3
H20A 2 0.495854 -0.177401 0.295192 21.00000 -1.50000
H20B 2 0.590618 -0.099359 0.334934 21.00000 -1.50000
H20C 2 0.607045 -0.162247 0.258511 21.00000 -1.50000
AFIX 0
C21 1 0.449658 -0.130100 0.150427 21.00000 0.02801 0.05567 =
0.05984 -0.03033 0.00966 0.00589
AFIX 3
H21A 2 0.505835 -0.158775 0.127891 21.00000 -1.50000
H21B 2 0.420300 -0.093128 0.113820 21.00000 -1.50000
H21C 2 0.389902 -0.173297 0.158463 21.00000 -1.50000
AFIX 0
PART 2
C19' 1 0.616625 -0.026070 0.262013 -21.00000 0.02369 0.03846 =
0.04752 -0.00305 0.01484 0.00247
AFIX 3
H19D 2 0.643624 -0.043216 0.313129 -21.00000 -1.50000
H19E 2 0.613768 0.035697 0.269408 -21.00000 -1.50000
H19F 2 0.666381 -0.039199 0.224237 -21.00000 -1.50000
AFIX 0
C20' 1 0.497580 -0.169052 0.244220 -21.00000 0.03742 0.02848 =
0.06690 0.00290 0.02353 0.00910
AFIX 3
H20D 2 0.565954 -0.189227 0.233387 -21.00000 -1.50000
H20E 2 0.434930 -0.204678 0.208638 -21.00000 -1.50000
H20F 2 0.489366 -0.173088 0.299551 -21.00000 -1.50000
AFIX 0
C21' 1 0.476691 -0.074218 0.140139 -21.00000 0.01874 0.04839 =
0.04053 -0.00826 0.01423 0.00368
AFIX 3
H21D 2 0.536296 -0.095002 0.115149 -21.00000 -1.50000
H21E 2 0.471685 -0.015330 0.130456 -21.00000 -1.50000
H21F 2 0.406935 -0.111265 0.117444 -21.00000 -1.50000
AFIX 0
PART 0
C22 1 0.102616 -0.054170 0.254664 11.00000 0.02045 0.01590 =
0.02327 -0.00186 -0.00472 0.00179
AFIX 23
H22A 2 0.070038 -0.058821 0.303562 11.00000 -1.20000
H22B 2 0.098516 -0.113455 0.227249 11.00000 -1.20000
AFIX 0
C23 1 0.027136 -0.010035 0.201715 11.00000 0.02082 0.01802 =
0.01984 0.00150 0.00311 0.00737
C24 1 0.020554 0.077525 0.217279 11.00000 0.01671 0.01712 =
0.01667 0.00123 0.00297 0.00017
C25 1 -0.047451 -0.059031 0.138440 11.00000 0.02255 0.01022 =
0.02850 -0.00677 0.00125 -0.00103
AFIX 43
H25 2 -0.042648 -0.118248 0.126055 11.00000 -1.20000
AFIX 0
C26 1 -0.127885 -0.025732 0.092937 11.00000 0.01730 0.02430 =
0.01986 0.00174 0.00309 0.00363
C27 1 -0.134245 0.061196 0.113436 11.00000 0.01555 0.02062 =
0.02197 0.00610 0.00259 0.00277
AFIX 43
H27 2 -0.190854 0.085224 0.084858 11.00000 -1.20000
AFIX 0
C28 1 -0.060312 0.113764 0.174391 11.00000 0.01704 0.01752 =
0.01233 -0.00021 0.00458 0.00092
C29 1 -0.203139 -0.084065 0.022526 11.00000 0.01324 0.03288 =
0.03097 -0.00194 0.00052 0.00386
C30 1 -0.134897 -0.108849 -0.040234 11.00000 0.03893 0.05914 =
0.03239 -0.01354 0.00478 -0.00322
AFIX 3
H30A 2 -0.181321 -0.148475 -0.084261 11.00000 -1.50000
H30B 2 -0.075193 -0.137001 -0.016890 11.00000 -1.50000
H30C 2 -0.103685 -0.057442 -0.060118 11.00000 -1.50000
AFIX 0
C31 1 -0.255060 -0.166246 0.049251 11.00000 0.03387 0.03839 =
0.04193 -0.00705 -0.00818 -0.00864
AFIX 3
H31A 2 -0.285130 -0.151504 0.098072 11.00000 -1.50000
H31B 2 -0.198827 -0.203083 0.059300 11.00000 -1.50000
H31C 2 -0.314321 -0.196760 0.007422 11.00000 -1.50000
AFIX 0
C32 1 -0.297701 -0.039984 -0.011904 11.00000 0.03838 0.05621 =
0.03523 -0.01508 -0.02441 0.00943
AFIX 3
H32A 2 -0.338956 -0.022049 0.030264 11.00000 -1.50000
H32B 2 -0.346809 -0.080256 -0.054087 11.00000 -1.50000
H32C 2 -0.267964 0.010429 -0.033884 11.00000 -1.50000
AFIX 0
C33 1 -0.068446 0.208000 0.191817 11.00000 0.01645 0.02236 =
0.02004 0.00845 0.00352 0.00208
AFIX 23
H33A 2 -0.035606 0.229416 0.247925 11.00000 -1.20000
H33B 2 -0.147146 0.214831 0.185486 11.00000 -1.20000
AFIX 0
C34 1 -0.012033 0.262511 0.139188 11.00000 0.02332 0.01473 =
0.01402 0.00141 0.00622 0.01256
C35 1 0.092139 0.308988 0.163127 11.00000 0.01917 0.00880 =
0.01554 0.00445 0.00259 0.00631
C36 1 -0.066701 0.269928 0.064077 11.00000 0.02103 0.02811 =
0.02157 0.00916 -0.00097 0.00308
AFIX 43
H36 2 -0.139542 0.240304 0.047225 11.00000 -1.20000
AFIX 0
C37 1 -0.018460 0.319190 0.012791 11.00000 0.02185 0.02854 =
0.02283 0.00789 -0.00375 0.00314
C38 1 0.085055 0.365354 0.042350 11.00000 0.02046 0.01956 =
0.02065 0.00598 0.00346 0.00681
AFIX 43
H38 2 0.118628 0.401560 0.009837 11.00000 -1.20000
AFIX 0
C39 1 0.142250 0.361485 0.116926 11.00000 0.01965 0.01515 =
0.02115 0.00338 0.00138 0.00331
C40 1 -0.080782 0.327924 -0.067934 11.00000 0.03154 0.04265 =
0.02376 0.01439 -0.00869 -0.00661
PART 1
C41 1 -0.175162 0.252956 -0.097746 -31.00000 0.02420 0.01946 =
0.01610 -0.00079 -0.00299 0.01156
AFIX 3
H41A 2 -0.200580 0.251950 -0.154551 -31.00000 -1.50000
H41B 2 -0.236134 0.260333 -0.068306 -31.00000 -1.50000
H41C 2 -0.148975 0.198792 -0.089381 -31.00000 -1.50000
AFIX 0
C42 1 -0.120916 0.414162 -0.069136 -31.00000 0.07489 0.02350 =
0.03568 0.00751 -0.03106 0.00073
AFIX 3
H42A 2 -0.058488 0.460441 -0.051416 -31.00000 -1.50000
H42B 2 -0.175406 0.419243 -0.033452 -31.00000 -1.50000
H42C 2 -0.154682 0.418375 -0.123326 -31.00000 -1.50000
AFIX 0
C43 1 -0.000029 0.318698 -0.129026 -31.00000 0.04748 0.03991 =
0.03636 0.01467 -0.00189 -0.00235
AFIX 3
H43A 2 -0.034788 0.330172 -0.180649 -31.00000 -1.50000
H43B 2 0.017942 0.260258 -0.134597 -31.00000 -1.50000
H43C 2 0.067532 0.359839 -0.110253 -31.00000 -1.50000
AFIX 0
PART 2
C41' 1 -0.130129 0.240905 -0.116812 31.00000 0.04415 0.03800 =
0.02063 0.00913 -0.00215 0.00314
AFIX 3
H41D 2 -0.177053 0.249417 -0.165149 31.00000 -1.50000
H41E 2 -0.174253 0.207267 -0.085310 31.00000 -1.50000
H41F 2 -0.070824 0.210146 -0.131351 31.00000 -1.50000
AFIX 0
C42' 1 -0.179541 0.374607 -0.050437 31.00000 0.04821 0.03247 =
0.03873 0.01093 -0.00696 0.00414
AFIX 3
H42D 2 -0.152095 0.428103 -0.013885 31.00000 -1.50000
H42E 2 -0.230384 0.337452 -0.026196 31.00000 -1.50000
H42F 2 -0.218150 0.387619 -0.100237 31.00000 -1.50000
AFIX 0
C43' 1 -0.012201 0.385077 -0.113749 31.00000 0.06041 0.05093 =
0.03063 0.02189 -0.01426 -0.02619
AFIX 3
H43D 2 0.047645 0.356029 -0.129991 31.00000 -1.50000
H43E 2 0.018800 0.439548 -0.079619 31.00000 -1.50000
H43F 2 -0.059102 0.396232 -0.161007 31.00000 -1.50000
AFIX 0
PART 0
C44 1 0.249662 0.422045 0.146379 11.00000 0.01523 0.01668 =
0.02214 0.00572 0.00506 0.00240
AFIX 23
H44A 2 0.274677 0.444254 0.099668 11.00000 -1.20000
H44B 2 0.233122 0.471603 0.181295 11.00000 -1.20000
AFIX 0
C45 1 0.345435 0.389297 0.190925 11.00000 0.01333 0.01673 =
0.02453 0.00905 -0.00324 -0.00584
C46 1 0.363737 0.395249 0.273750 11.00000 0.01575 0.01129 =
0.02352 0.00201 -0.00087 0.00037
C47 1 0.423048 0.358143 0.148745 11.00000 0.02714 0.01799 =
0.02173 0.00145 0.00143 0.00125
AFIX 43
H47 2 0.409678 0.351740 0.092339 11.00000 -1.20000
AFIX 0
C48 1 0.520230 0.335934 0.186810 11.00000 0.01614 0.01486 =
0.03790 0.00506 -0.00155 0.00049
C49 1 0.537477 0.349828 0.269681 11.00000 0.02814 0.00919 =
0.03778 0.00489 -0.00279 -0.00101
AFIX 43
H49 2 0.604336 0.337817 0.297137 11.00000 -1.20000
AFIX 0
C50 1 0.461469 0.380510 0.314417 11.00000 0.02065 0.00899 =
0.02355 0.00721 -0.00300 0.00325
C51 1 0.605148 0.298433 0.142362 11.00000 0.01842 0.03322 =
0.04585 -0.00850 0.00015 0.00647
C52 1 0.573675 0.292088 0.053066 11.00000 0.04063 0.10054 =
0.04477 -0.03592 0.00408 0.02424
AFIX 3
H52A 2 0.500573 0.257851 0.035839 11.00000 -1.50000
H52B 2 0.627764 0.264554 0.026780 11.00000 -1.50000
H52C 2 0.572616 0.349762 0.038835 11.00000 -1.50000
AFIX 0
C53 1 0.718440 0.354682 0.169254 11.00000 0.02283 0.02837 =
0.04591 -0.00124 -0.00351 0.00217
AFIX 3
H53A 2 0.771657 0.332785 0.138005 11.00000 -1.50000
H53B 2 0.743167 0.353206 0.225734 11.00000 -1.50000
H53C 2 0.712575 0.413900 0.161091 11.00000 -1.50000
AFIX 0
C54 1 0.610917 0.207309 0.163896 11.00000 0.02567 0.03580 =
0.10784 -0.01585 0.02099 0.00025
AFIX 3
H54A 2 0.537256 0.173219 0.151739 11.00000 -1.50000
H54B 2 0.638950 0.211643 0.220737 11.00000 -1.50000
H54C 2 0.660384 0.179469 0.132970 11.00000 -1.50000
AFIX 0
C55 1 0.491213 0.400411 0.404530 11.00000 0.02078 0.01839 =
0.02265 0.00665 -0.00607 -0.00405
AFIX 23
H55A 2 0.425750 0.415703 0.426583 11.00000 -1.20000
H55B 2 0.549453 0.451217 0.418389 11.00000 -1.20000
AFIX 0
C56 1 -0.017126 0.113285 0.392588 11.00000 0.01805 0.01643 =
0.01537 0.00018 -0.00332 0.00001
C57 1 -0.048366 0.031693 0.411866 11.00000 0.02278 0.02484 =
0.02041 -0.00209 0.00182 0.00144
AFIX 43
H57 2 0.001375 -0.008855 0.412116 11.00000 -1.20000
AFIX 0
C58 1 -0.152809 0.010436 0.430654 11.00000 0.02481 0.02217 =
0.01767 0.00407 0.00046 -0.00255
AFIX 43
H58 2 -0.174282 -0.045103 0.443388 11.00000 -1.20000
AFIX 0
C59 1 -0.225321 0.068432 0.431085 11.00000 0.02044 0.02938 =
0.02734 0.00461 0.00224 0.00173
AFIX 43
H59 2 -0.295949 0.053081 0.444867 11.00000 -1.20000
AFIX 0
C60 1 -0.196175 0.149053 0.411580 11.00000 0.02767 0.03399 =
0.02307 0.00472 0.00782 0.00749
AFIX 43
H60 2 -0.246813 0.188916 0.410978 11.00000 -1.20000
AFIX 0
C61 1 -0.091378 0.171287 0.392751 11.00000 0.03116 0.01842 =
0.02538 0.00540 0.01090 0.00328
AFIX 43
H61 2 -0.070654 0.226882 0.379880 11.00000 -1.20000
AFIX 0
C62 1 0.063681 0.419474 0.326097 11.00000 0.02084 0.01307 =
0.01501 -0.00322 -0.00528 -0.00092
C63 1 0.001743 0.414366 0.386559 11.00000 0.02398 0.02402 =
0.02238 0.00508 -0.00105 0.00390
AFIX 43
H63 2 0.020404 0.380640 0.426830 11.00000 -1.20000
AFIX 0
C64 1 -0.088138 0.458488 0.388828 11.00000 0.03006 0.02365 =
0.03203 -0.00307 0.01174 0.00198
AFIX 43
H64 2 -0.128300 0.456430 0.431821 11.00000 -1.20000
AFIX 0
C65 1 -0.118831 0.504666 0.329623 11.00000 0.02071 0.02297 =
0.03478 0.00476 0.00505 0.00898
AFIX 43
H65 2 -0.181183 0.533341 0.330407 11.00000 -1.20000
AFIX 0
C66 1 -0.057370 0.508881 0.268482 11.00000 0.02517 0.01524 =
0.03047 0.00046 -0.00619 -0.00226
AFIX 43
H66 2 -0.078517 0.540776 0.227254 11.00000 -1.20000
AFIX 0
C67 1 0.032225 0.468638 0.265971 11.00000 0.01974 0.01619 =
0.02570 0.00437 0.00399 0.00171
AFIX 43
H67 2 0.073710 0.473470 0.223947 11.00000 -1.20000
AFIX 0
O1A 3 0.336407 0.374613 0.675073 11.00000 0.03443 0.07724 =
0.04217 -0.01200 -0.00418 0.01934
AFIX 3
H1A 2 0.299607 0.356384 0.625515 11.00000 -1.20000
AFIX 0
C2A 1 0.446812 0.370689 0.664571 11.00000 0.04263 0.06434 =
0.08586 0.03405 0.00619 0.01150
AFIX 3
H2AA 2 0.491794 0.370584 0.716230 11.00000 -1.20000
H2AB 2 0.475044 0.420710 0.641433 11.00000 -1.20000
H2AC 2 0.450036 0.318114 0.628939 11.00000 -1.20000

HKLF 4

REM 10061 in P-1
REM R1 = 0.0674 for 7189 Fo > 4sig(Fo) and 0.1201 for all 12001 data
REM 771 parameters refined using 266 restraints

END

WGHT 0.0639 0.0000
REM Highest difference peak 0.755, deepest hole -0.811, 1-sigma level 0.109
Q1 1 -0.1978 0.3901 -0.0390 11.00000 0.05 0.76
Q2 1 -0.1354 0.2598 -0.1037 11.00000 0.05 0.75
Q3 1 0.0173 0.3027 -0.1431 11.00000 0.05 0.75
Q4 1 -0.0366 0.4012 -0.1108 11.00000 0.05 0.70
Q5 1 -0.0958 0.3920 -0.0733 11.00000 0.05 0.62
Q6 1 0.2654 0.2562 0.5043 11.00000 0.05 0.51
Q7 1 -0.1529 -0.0201 -0.0466 11.00000 0.05 0.47
Q8 1 0.1332 0.1417 0.5069 11.00000 0.05 0.45
Q9 1 0.0274 0.2399 0.3472 11.00000 0.05 0.44
Q10 1 0.1430 0.2237 0.4707 11.00000 0.05 0.44
Q11 1 0.3050 0.3795 0.4114 11.00000 0.05 0.44
Q12 1 0.1814 0.3229 0.3770 11.00000 0.05 0.44
Q13 1 -0.0597 0.1020 0.2839 11.00000 0.05 0.43
Q14 1 0.1793 0.2071 0.4849 11.00000 0.05 0.43
Q15 1 0.4016 0.0541 0.5020 11.00000 0.05 0.42
Q16 1 0.1035 0.3931 0.4115 11.00000 0.05 0.41
Q17 1 0.0333 0.2934 0.3109 11.00000 0.05 0.41
Q18 1 0.0873 0.4371 0.3638 11.00000 0.05 0.41
Q19 1 0.2679 0.3841 0.5452 11.00000 0.05 0.40
Q20 1 0.0873 0.1747 0.3081 11.00000 0.05 0.40
;