# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_taurine
_database_code_depnum_ccdc_archive 'CCDC 915848'
#TrackingRef '16210_web_deposit_cif_file_0_YukieMori_1355568047.Pddimer.cif'
_audit_creation_date             2012-02-16T09:08:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C23 H20 Cl F12 O8 Pd2'
_chemical_formula_weight         900.64
#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.4812(6)
_cell_length_b                   11.5797(6)
_cell_length_c                   12.8934(7)
_cell_angle_alpha                85.0810(10)
_cell_angle_beta                 73.8360(10)
_cell_angle_gamma                86.5550(10)
_cell_volume                     1496.39(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.11
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             878
_exptl_special_details           
;
?
;
#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_T_max  0.8795
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.333
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_number            11274
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_full        30.99
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_reflns_number_total             8336
_reflns_number_gt                6610
_reflns_threshold_expression     >2sigma(I)
#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+4.8050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8336
_refine_ls_number_parameters     450
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.048
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.131
#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C46 C 0.4990(6) 0.5209(5) 0.0533(4) 0.0414(13) Uani 1 1 d . . .
H46A H 0.4875 0.4549 0.1088 0.05 Uiso 1 1 calc R . .
H46B H 0.4238 0.5775 0.0763 0.05 Uiso 1 1 calc R . .
C23 C 0.5405(4) 0.1778(4) 0.2901(3) 0.0238(9) Uani 1 1 d . A .
C24 C 0.4764(6) 0.1508(6) 0.4097(4) 0.0359(12) Uani 1 1 d D . .
C25 C 0.3643(19) 0.088(2) 0.4420(19) 0.042(5) Uani 0.3 1 d P A 1
H25A H 0.2984 0.1225 0.4063 0.063 Uiso 0.3 1 calc PR A 1
H25B H 0.3277 0.0887 0.5207 0.063 Uiso 0.3 1 calc PR A 1
H25C H 0.3863 0.008 0.4222 0.063 Uiso 0.3 1 calc PR A 1
C26 C 0.6580(4) 0.2410(4) 0.2552(3) 0.0218(8) Uani 1 1 d . . .
C27 C 0.7241(4) 0.2696(4) 0.1460(3) 0.0203(8) Uani 1 1 d . A .
C28 C 0.8501(4) 0.3362(4) 0.1167(3) 0.0246(9) Uani 1 1 d D . .
H28A H 0.8291 0.4137 0.1455 0.03 Uiso 1 1 calc R A 2
H28B H 0.9135 0.2952 0.1528 0.03 Uiso 1 1 calc R A 2
C29 C 0.9163(7) 0.3515(7) -0.0022(5) 0.0299(15) Uani 0.7 1 d P A 2
H29A H 0.9387 0.2753 -0.0315 0.045 Uiso 0.7 1 calc PR A 2
H29B H 0.9976 0.3944 -0.0144 0.045 Uiso 0.7 1 calc PR A 2
H29C H 0.8558 0.395 -0.0385 0.045 Uiso 0.7 1 calc PR A 2
C30 C 0.7148(4) 0.2820(4) 0.3406(3) 0.0237(9) Uani 1 1 d . A .
C31 C 0.6690(4) 0.3897(4) 0.3814(3) 0.0253(9) Uani 1 1 d . . .
C32 C 0.5636(5) 0.4627(5) 0.3422(4) 0.0344(11) Uani 1 1 d . A .
H32A H 0.4783 0.4247 0.368 0.052 Uiso 1 1 calc R . .
H32B H 0.5899 0.4709 0.2629 0.052 Uiso 1 1 calc R . .
H32C H 0.5547 0.5396 0.3704 0.052 Uiso 1 1 calc R . .
C33 C 0.8107(4) 0.2100(4) 0.3761(3) 0.0224(8) Uani 1 1 d . . .
C34 C 0.8530(5) 0.0934(4) 0.3284(4) 0.0326(11) Uani 1 1 d . A .
H34A H 0.7727 0.0479 0.3392 0.039 Uiso 1 1 calc R . .
H34B H 0.8927 0.1071 0.2494 0.039 Uiso 1 1 calc R . .
C35 C 0.9506(7) 0.0223(5) 0.3754(6) 0.0628(19) Uani 1 1 d . . .
H35A H 1.0313 0.0658 0.3642 0.094 Uiso 1 1 calc R A .
H35B H 0.9734 -0.0504 0.3395 0.094 Uiso 1 1 calc R . .
H35C H 0.9111 0.005 0.4531 0.094 Uiso 1 1 calc R . .
C36 C 0.8694(4) 0.5427(4) 0.6657(3) 0.0276(10) Uani 1 1 d . . .
C37 C 0.9674(4) 0.4778(4) 0.6992(4) 0.0291(10) Uani 1 1 d . . .
C38 C 1.0159(4) 0.3688(4) 0.6607(3) 0.0262(9) Uani 1 1 d . . .
C39 C 0.8206(5) 0.6598(5) 0.7134(4) 0.0378(12) Uani 1 1 d . . .
C40 C 1.1268(6) 0.3018(5) 0.7018(4) 0.0391(12) Uani 1 1 d . . .
C41 C 0.3823(4) 0.1111(4) -0.1125(3) 0.0231(9) Uani 1 1 d . . .
C42 C 0.3169(4) 0.0840(3) -0.0049(3) 0.0193(8) Uani 1 1 d . A .
C43 C 0.5058(4) 0.1592(4) -0.1457(3) 0.0247(9) Uani 1 1 d . A .
C44 C 0.1736(4) 0.0403(4) 0.0230(4) 0.0271(9) Uani 1 1 d . . .
C45 C 0.5699(5) 0.1866(6) -0.2660(4) 0.0418(13) Uani 1 1 d . . .
O3 O 0.4766(3) 0.1390(3) 0.2299(2) 0.0221(6) Uani 1 1 d . . .
O4 O 0.7062(3) 0.4390(3) 0.4528(2) 0.0290(7) Uani 1 1 d . A .
O5 O 0.8691(3) 0.2314(3) 0.4467(2) 0.0253(6) Uani 1 1 d . A .
O6 O 0.6868(3) 0.2464(3) 0.0634(2) 0.0205(6) Uani 1 1 d . . .
O7 O 0.8087(3) 0.5214(3) 0.5979(2) 0.0291(7) Uani 1 1 d . A .
O8 O 0.9800(3) 0.3133(3) 0.5945(2) 0.0248(6) Uani 1 1 d . A .
O9 O 0.3538(3) 0.0936(2) 0.0789(2) 0.0209(6) Uani 1 1 d . . .
O10 O 0.5774(3) 0.1902(3) -0.0891(2) 0.0230(6) Uani 1 1 d . . .
F11 F 0.6937(3) 0.6527(3) 0.7710(2) 0.0392(7) Uani 1 1 d . . .
F12 F 0.8246(3) 0.7457(3) 0.6355(3) 0.0498(8) Uani 1 1 d . . .
F13 F 0.8898(3) 0.6921(3) 0.7769(3) 0.0642(11) Uani 1 1 d . . .
F14 F 1.0790(4) 0.2098(3) 0.7652(3) 0.0598(10) Uani 1 1 d . . .
F15 F 1.2252(3) 0.2682(4) 0.6217(3) 0.0621(10) Uani 1 1 d . . .
F16 F 1.1757(3) 0.3691(3) 0.7616(3) 0.0491(8) Uani 1 1 d . . .
F17 F 0.1527(3) -0.0439(3) 0.0996(2) 0.0417(7) Uani 1 1 d . . .
F18 F 0.1465(3) 0.0016(3) -0.0630(2) 0.0381(7) Uani 1 1 d . . .
F19 F 0.0879(3) 0.1282(3) 0.0560(3) 0.0480(8) Uani 1 1 d . . .
F20 F 0.6843(3) 0.1297(3) -0.2990(2) 0.0530(9) Uani 1 1 d . . .
F21 F 0.4955(4) 0.1592(4) -0.3284(2) 0.0735(13) Uani 1 1 d . . .
F22 F 0.5917(4) 0.3003(3) -0.2865(3) 0.0631(10) Uani 1 1 d . . .
Pd1 Pd 0.52454(3) 0.16643(3) 0.07208(2) 0.01663(7) Uani 1 1 d . A .
Pd2 Pd 0.84118(3) 0.37500(3) 0.52175(2) 0.02242(8) Uani 1 1 d . . .
Cl47 Cl 0.65352(14) 0.58822(11) 0.03982(11) 0.0401(3) Uani 1 1 d . . .
H24A H 0.444(6) 0.220(6) 0.435(5) 0.07(2) Uiso 1 1 d . . .
H24B H 0.540(6) 0.122(5) 0.439(4) 0.044(16) Uiso 1 1 d . . .
H24C H 0.406(8) 0.093(7) 0.430(8) 0.03 Uiso 0.7 1 d PD B 2
H28C H 0.901(17) 0.363(16) 0.042(6) 0.03 Uiso 0.3 1 d PD C 1
H41 H 0.340(4) 0.101(4) -0.159(3) 0.011(10) Uiso 1 1 d . . .
H37 H 1.001(4) 0.508(4) 0.748(3) 0.017(11) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C46 0.051(3) 0.037(3) 0.045(3) 0.000(2) -0.025(3) -0.014(2)
C23 0.025(2) 0.032(2) 0.0166(19) -0.0033(17) -0.0083(16) -0.0002(18)
C24 0.034(3) 0.055(4) 0.019(2) -0.004(2) -0.005(2) -0.010(3)
C25 0.045(13) 0.055(12) 0.033(10) 0.004(8) -0.017(10) -0.026(11)
C26 0.0193(19) 0.031(2) 0.0180(19) -0.0084(16) -0.0082(15) 0.0009(17)
C27 0.0210(19) 0.024(2) 0.0197(19) -0.0065(16) -0.0100(16) 0.0007(16)
C28 0.021(2) 0.031(2) 0.025(2) -0.0074(18) -0.0098(17) -0.0017(18)
C29 0.019(3) 0.040(4) 0.031(3) -0.010(3) -0.005(3) -0.005(3)
C30 0.023(2) 0.032(2) 0.019(2) -0.0092(17) -0.0092(16) 0.0007(18)
C31 0.023(2) 0.034(3) 0.021(2) -0.0096(17) -0.0085(16) 0.0010(18)
C32 0.029(2) 0.045(3) 0.037(3) -0.018(2) -0.019(2) 0.010(2)
C33 0.024(2) 0.026(2) 0.021(2) -0.0061(16) -0.0104(16) -0.0021(17)
C34 0.042(3) 0.029(2) 0.034(3) -0.007(2) -0.022(2) -0.003(2)
C35 0.083(5) 0.040(3) 0.090(5) -0.023(3) -0.060(4) 0.012(3)
C36 0.0182(19) 0.043(3) 0.023(2) -0.0145(19) -0.0028(16) -0.0045(19)
C37 0.027(2) 0.041(3) 0.026(2) -0.0130(19) -0.0126(18) -0.009(2)
C38 0.028(2) 0.034(3) 0.019(2) -0.0028(17) -0.0088(17) -0.0093(19)
C39 0.026(2) 0.057(4) 0.038(3) -0.030(3) -0.015(2) 0.003(2)
C40 0.053(3) 0.038(3) 0.039(3) -0.003(2) -0.031(3) -0.006(3)
C41 0.027(2) 0.027(2) 0.021(2) -0.0062(17) -0.0149(17) 0.0006(17)
C42 0.0164(18) 0.0175(19) 0.026(2) -0.0062(15) -0.0076(15) 0.0008(15)
C43 0.027(2) 0.032(2) 0.0158(19) -0.0032(17) -0.0064(16) -0.0026(18)
C44 0.019(2) 0.029(2) 0.037(3) -0.0146(19) -0.0111(18) -0.0009(18)
C45 0.042(3) 0.068(4) 0.015(2) 0.004(2) -0.008(2) -0.011(3)
O3 0.0238(14) 0.0281(16) 0.0159(13) -0.0038(11) -0.0068(11) -0.0039(12)
O4 0.0268(16) 0.0380(19) 0.0277(16) -0.0151(14) -0.0140(13) 0.0051(14)
O5 0.0266(15) 0.0306(17) 0.0243(15) -0.0071(13) -0.0151(13) 0.0005(13)
O6 0.0188(13) 0.0265(16) 0.0194(14) -0.0083(11) -0.0077(11) -0.0035(12)
O7 0.0234(15) 0.0395(19) 0.0288(16) -0.0178(14) -0.0101(13) -0.0008(14)
O8 0.0303(16) 0.0280(16) 0.0211(15) -0.0040(12) -0.0138(12) -0.0049(13)
O9 0.0210(14) 0.0245(15) 0.0196(14) -0.0054(11) -0.0081(11) -0.0028(12)
O10 0.0224(14) 0.0318(17) 0.0162(14) -0.0030(12) -0.0069(11) -0.0043(12)
F11 0.0250(14) 0.057(2) 0.0342(15) -0.0214(14) -0.0013(12) 0.0033(13)
F12 0.0487(19) 0.0404(19) 0.056(2) -0.0193(16) -0.0014(16) -0.0052(15)
F13 0.0429(18) 0.086(3) 0.085(3) -0.068(2) -0.0383(18) 0.0193(18)
F14 0.090(3) 0.045(2) 0.063(2) 0.0077(17) -0.051(2) -0.0111(19)
F15 0.049(2) 0.087(3) 0.062(2) -0.029(2) -0.0333(18) 0.0287(19)
F16 0.064(2) 0.0451(19) 0.059(2) -0.0117(15) -0.0493(18) -0.0017(16)
F17 0.0317(15) 0.0494(19) 0.0462(18) 0.0049(15) -0.0138(13) -0.0163(14)
F18 0.0298(14) 0.0523(19) 0.0406(16) -0.0162(14) -0.0180(12) -0.0112(13)
F19 0.0207(13) 0.0438(19) 0.082(2) -0.0319(17) -0.0121(15) 0.0058(13)
F20 0.0401(18) 0.091(3) 0.0243(15) -0.0142(16) -0.0006(13) 0.0011(18)
F21 0.062(2) 0.146(4) 0.0205(16) 0.002(2) -0.0206(16) -0.033(2)
F22 0.073(2) 0.064(2) 0.0394(19) 0.0189(17) 0.0005(17) -0.003(2)
Pd1 0.01642(14) 0.02040(16) 0.01504(14) -0.00542(11) -0.00634(11) -0.00084(11)
Pd2 0.02030(16) 0.0327(2) 0.01745(15) -0.01015(13) -0.00764(12) -0.00226(13)
Cl47 0.0501(7) 0.0293(6) 0.0533(8) -0.0022(5) -0.0342(6) -0.0043(5)
#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C46 C46 1.490(10) 2_665 ?
C46 Cl47 1.798(5) . ?
C23 O3 1.280(5) . ?
C23 C26 1.414(6) . ?
C23 C24 1.514(6) . ?
C24 C25 1.363(17) . ?
C26 C27 1.407(6) . ?
C26 C30 1.509(5) . ?
C27 O6 1.285(4) . ?
C27 C28 1.508(6) . ?
C28 C29 1.496(8) . ?
C30 C31 1.401(6) . ?
C30 C33 1.416(6) . ?
C31 O4 1.283(5) . ?
C31 C32 1.521(6) . ?
C33 O5 1.278(5) . ?
C33 C34 1.522(6) . ?
C34 C35 1.500(7) . ?
C36 O7 1.263(5) . ?
C36 C37 1.380(7) . ?
C36 C39 1.538(7) . ?
C37 C38 1.410(7) . ?
C38 O8 1.260(5) . ?
C38 C40 1.549(7) . ?
C39 F13 1.323(5) . ?
C39 F11 1.335(5) . ?
C39 F12 1.345(7) . ?
C40 F15 1.307(6) . ?
C40 F14 1.319(6) . ?
C40 F16 1.355(5) . ?
C41 C43 1.380(6) . ?
C41 C42 1.384(6) . ?
C42 O9 1.260(5) . ?
C42 C44 1.550(6) . ?
C43 O10 1.268(5) . ?
C43 C45 1.523(6) . ?
C44 F17 1.309(5) . ?
C44 F19 1.332(5) . ?
C44 F18 1.337(5) . ?
C45 F20 1.312(6) . ?
C45 F22 1.341(7) . ?
C45 F21 1.333(6) . ?
O3 Pd1 1.957(3) . ?
O4 Pd2 1.950(3) . ?
O5 Pd2 1.961(3) . ?
O6 Pd1 1.956(3) . ?
O7 Pd2 1.996(3) . ?
O8 Pd2 2.007(3) . ?
O9 Pd1 2.000(3) . ?
O10 Pd1 1.995(3) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C46 C46 Cl47 108.7(5) 2_665 . ?
O3 C23 C26 126.7(4) . . ?
O3 C23 C24 113.0(4) . . ?
C26 C23 C24 120.3(4) . . ?
C25 C24 C23 119.6(10) . . ?
C27 C26 C23 124.0(4) . . ?
C27 C26 C30 118.0(4) . . ?
C23 C26 C30 118.0(4) . . ?
O6 C27 C26 126.3(4) . . ?
O6 C27 C28 113.5(3) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 114.5(4) . . ?
C31 C30 C33 123.2(4) . . ?
C31 C30 C26 118.1(4) . . ?
C33 C30 C26 118.7(4) . . ?
O4 C31 C30 127.0(4) . . ?
O4 C31 C32 111.9(4) . . ?
C30 C31 C32 121.1(4) . . ?
O5 C33 C30 126.9(4) . . ?
O5 C33 C34 113.6(4) . . ?
C30 C33 C34 119.5(4) . . ?
C35 C34 C33 114.9(4) . . ?
O7 C36 C37 129.6(4) . . ?
O7 C36 C39 110.8(4) . . ?
C37 C36 C39 119.6(4) . . ?
C36 C37 C38 123.0(4) . . ?
O8 C38 C37 128.4(4) . . ?
O8 C38 C40 111.7(4) . . ?
C37 C38 C40 119.9(4) . . ?
F13 C39 F11 108.4(4) . . ?
F13 C39 F12 107.4(5) . . ?
F11 C39 F12 106.6(4) . . ?
F13 C39 C36 113.5(4) . . ?
F11 C39 C36 109.0(4) . . ?
F12 C39 C36 111.8(4) . . ?
F15 C40 F14 108.8(5) . . ?
F15 C40 F16 108.3(4) . . ?
F14 C40 F16 106.9(4) . . ?
F15 C40 C38 111.6(4) . . ?
F14 C40 C38 110.5(4) . . ?
F16 C40 C38 110.6(4) . . ?
C43 C41 C42 123.2(4) . . ?
O9 C42 C41 129.8(4) . . ?
O9 C42 C44 111.8(4) . . ?
C41 C42 C44 118.3(4) . . ?
O10 C43 C41 129.2(4) . . ?
O10 C43 C45 111.3(4) . . ?
C41 C43 C45 119.5(4) . . ?
F17 C44 F19 108.7(4) . . ?
F17 C44 F18 107.6(4) . . ?
F19 C44 F18 107.5(4) . . ?
F17 C44 C42 112.2(4) . . ?
F19 C44 C42 108.9(3) . . ?
F18 C44 C42 112.0(4) . . ?
F20 C45 F22 108.0(4) . . ?
F20 C45 F21 106.5(5) . . ?
F22 C45 F21 107.2(5) . . ?
F20 C45 C43 111.5(4) . . ?
F22 C45 C43 110.3(4) . . ?
F21 C45 C43 113.3(4) . . ?
C23 O3 Pd1 124.0(3) . . ?
C31 O4 Pd2 124.7(3) . . ?
C33 O5 Pd2 124.3(3) . . ?
C27 O6 Pd1 124.3(3) . . ?
C36 O7 Pd2 122.6(3) . . ?
C38 O8 Pd2 122.9(3) . . ?
C42 O9 Pd1 121.8(3) . . ?
C43 O10 Pd1 122.2(3) . . ?
O6 Pd1 O3 94.40(11) . . ?
O6 Pd1 O10 85.30(11) . . ?
O3 Pd1 O10 178.22(13) . . ?
O6 Pd1 O9 176.67(12) . . ?
O3 Pd1 O9 86.60(11) . . ?
O10 Pd1 O9 93.80(11) . . ?
O4 Pd2 O5 93.88(12) . . ?
O4 Pd2 O7 85.02(13) . . ?
O5 Pd2 O7 178.74(12) . . ?
O4 Pd2 O8 178.43(13) . . ?
O5 Pd2 O8 87.68(12) . . ?
O7 Pd2 O8 93.42(12) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C23 C24 C25 1.8(15) . . . . ?
C26 C23 C24 C25 -178.9(14) . . . . ?
O3 C23 C26 C27 -0.9(7) . . . . ?
C24 C23 C26 C27 179.9(5) . . . . ?
O3 C23 C26 C30 178.0(4) . . . . ?
C24 C23 C26 C30 -1.2(7) . . . . ?
C23 C26 C27 O6 2.1(7) . . . . ?
C30 C26 C27 O6 -176.8(4) . . . . ?
C23 C26 C27 C28 -179.2(4) . . . . ?
C30 C26 C27 C28 1.9(6) . . . . ?
O6 C27 C28 C29 -6.4(6) . . . . ?
C26 C27 C28 C29 174.8(5) . . . . ?
C27 C26 C30 C31 91.0(5) . . . . ?
C23 C26 C30 C31 -87.9(5) . . . . ?
C27 C26 C30 C33 -89.3(5) . . . . ?
C23 C26 C30 C33 91.7(5) . . . . ?
C33 C30 C31 O4 1.1(7) . . . . ?
C26 C30 C31 O4 -179.3(4) . . . . ?
C33 C30 C31 C32 -178.7(4) . . . . ?
C26 C30 C31 C32 0.9(6) . . . . ?
C31 C30 C33 O5 -0.8(7) . . . . ?
C26 C30 C33 O5 179.6(4) . . . . ?
C31 C30 C33 C34 179.0(4) . . . . ?
C26 C30 C33 C34 -0.5(6) . . . . ?
O5 C33 C34 C35 2.4(7) . . . . ?
C30 C33 C34 C35 -177.5(5) . . . . ?
O7 C36 C37 C38 -1.2(8) . . . . ?
C39 C36 C37 C38 178.9(4) . . . . ?
C36 C37 C38 O8 -1.1(8) . . . . ?
C36 C37 C38 C40 179.6(4) . . . . ?
O7 C36 C39 F13 -173.7(4) . . . . ?
C37 C36 C39 F13 6.2(7) . . . . ?
O7 C36 C39 F11 65.5(5) . . . . ?
C37 C36 C39 F11 -114.7(5) . . . . ?
O7 C36 C39 F12 -52.1(5) . . . . ?
C37 C36 C39 F12 127.8(5) . . . . ?
O8 C38 C40 F15 51.5(6) . . . . ?
C37 C38 C40 F15 -129.2(5) . . . . ?
O8 C38 C40 F14 -69.7(5) . . . . ?
C37 C38 C40 F14 109.6(5) . . . . ?
O8 C38 C40 F16 172.1(4) . . . . ?
C37 C38 C40 F16 -8.6(6) . . . . ?
C43 C41 C42 O9 -1.9(7) . . . . ?
C43 C41 C42 C44 174.8(4) . . . . ?
C42 C41 C43 O10 -2.6(8) . . . . ?
C42 C41 C43 C45 -179.7(4) . . . . ?
O9 C42 C44 F17 -42.8(5) . . . . ?
C41 C42 C44 F17 139.9(4) . . . . ?
O9 C42 C44 F19 77.5(5) . . . . ?
C41 C42 C44 F19 -99.8(5) . . . . ?
O9 C42 C44 F18 -163.8(4) . . . . ?
C41 C42 C44 F18 18.9(6) . . . . ?
O10 C43 C45 F20 62.2(6) . . . . ?
C41 C43 C45 F20 -120.2(5) . . . . ?
O10 C43 C45 F22 -57.7(6) . . . . ?
C41 C43 C45 F22 119.9(5) . . . . ?
O10 C43 C45 F21 -177.7(5) . . . . ?
C41 C43 C45 F21 -0.1(7) . . . . ?
C26 C23 O3 Pd1 -3.3(6) . . . . ?
C24 C23 O3 Pd1 176.0(3) . . . . ?
C30 C31 O4 Pd2 1.0(7) . . . . ?
C32 C31 O4 Pd2 -179.1(3) . . . . ?
C30 C33 O5 Pd2 -1.6(6) . . . . ?
C34 C33 O5 Pd2 178.5(3) . . . . ?
C26 C27 O6 Pd1 1.1(6) . . . . ?
C28 C27 O6 Pd1 -177.6(3) . . . . ?
C37 C36 O7 Pd2 1.9(7) . . . . ?
C39 C36 O7 Pd2 -178.2(3) . . . . ?
C37 C38 O8 Pd2 2.2(6) . . . . ?
C40 C38 O8 Pd2 -178.6(3) . . . . ?
C41 C42 O9 Pd1 4.6(6) . . . . ?
C44 C42 O9 Pd1 -172.3(3) . . . . ?
C41 C43 O10 Pd1 3.1(7) . . . . ?
C45 C43 O10 Pd1 -179.6(3) . . . . ?
C27 O6 Pd1 O3 -3.7(3) . . . . ?
C27 O6 Pd1 O10 178.0(3) . . . . ?
C27 O6 Pd1 O9 103.6(19) . . . . ?
C23 O3 Pd1 O6 4.7(3) . . . . ?
C23 O3 Pd1 O10 85(4) . . . . ?
C23 O3 Pd1 O9 -172.1(3) . . . . ?
C43 O10 Pd1 O6 -177.2(4) . . . . ?
C43 O10 Pd1 O3 102(4) . . . . ?
C43 O10 Pd1 O9 -0.4(3) . . . . ?
C42 O9 Pd1 O6 71(2) . . . . ?
C42 O9 Pd1 O3 178.7(3) . . . . ?
C42 O9 Pd1 O10 -3.0(3) . . . . ?
C31 O4 Pd2 O5 -2.5(4) . . . . ?
C31 O4 Pd2 O7 178.2(4) . . . . ?
C31 O4 Pd2 O8 170(5) . . . . ?
C33 O5 Pd2 O4 2.7(3) . . . . ?
C33 O5 Pd2 O7 32(6) . . . . ?
C33 O5 Pd2 O8 -177.1(3) . . . . ?
C36 O7 Pd2 O4 179.5(4) . . . . ?
C36 O7 Pd2 O5 150(6) . . . . ?
C36 O7 Pd2 O8 -0.7(4) . . . . ?
C38 O8 Pd2 O4 7(5) . . . . ?
C38 O8 Pd2 O5 179.5(3) . . . . ?
C38 O8 Pd2 O7 -1.2(3) . . . . ?
# END of CIF


data_20130115pd2phacac2taetracemi21
_database_code_depnum_ccdc_archive 'CCDC 921380'
#TrackingRef '17110_web_deposit_cif_file_0_KazuyaMorimoto_1358923495.Pd2phacac2taetracemi.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 O8 Pd2'
_chemical_formula_weight         731.34
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a                   11.320(5)
_cell_length_b                   33.405(13)
_cell_length_c                   15.802(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5976(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1754
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.19
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            33274
_diffrn_reflns_av_R_equivalents  0.2358
_diffrn_reflns_av_sigmaI/netI    0.1937
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         28.02
_reflns_number_total             7171
_reflns_number_gt                3118
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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         7171
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_restrained_S_all      0.713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.00120(4) 0.581491(17) 0.63750(4) 0.02154(17) Uani 1 1 d . . .
Pd2 Pd 0.51345(5) 0.414182(18) 0.64006(4) 0.02364(18) Uani 1 1 d . . .
C1 C 0.0534(7) 0.4569(2) 0.5927(5) 0.0246(18) Uani 1 1 d . . .
H1A H -0.0302 0.4548 0.5772 0.037 Uiso 1 1 calc R . .
H1B H 0.0681 0.4413 0.6442 0.037 Uiso 1 1 calc R . .
H1C H 0.1023 0.4465 0.5466 0.037 Uiso 1 1 calc R . .
C2 C 0.0842(7) 0.5005(2) 0.6087(4) 0.0209(17) Uani 1 1 d . . .
C3 C 0.2042(6) 0.5116(2) 0.6244(4) 0.0190(17) Uani 1 1 d . . .
C4 C 0.2415(6) 0.5511(2) 0.6398(4) 0.0217(17) Uani 1 1 d . . .
C5 C 0.3694(6) 0.5603(2) 0.6491(4) 0.0237(17) Uani 1 1 d . . .
H5A H 0.4101 0.5549 0.5956 0.036 Uiso 1 1 calc R . .
H5B H 0.4032 0.5436 0.6939 0.036 Uiso 1 1 calc R . .
H5C H 0.3791 0.5886 0.6639 0.036 Uiso 1 1 calc R . .
C6 C 0.2530(7) 0.4746(2) 0.7834(5) 0.031(2) Uani 1 1 d . . .
H6A H 0.2739 0.4575 0.8314 0.046 Uiso 1 1 calc R . .
H6B H 0.1681 0.4725 0.7723 0.046 Uiso 1 1 calc R . .
H6C H 0.2731 0.5024 0.7965 0.046 Uiso 1 1 calc R . .
C7 C 0.3209(6) 0.4613(2) 0.7060(5) 0.0234(18) Uani 1 1 d . . .
C8 C 0.2953(6) 0.4794(2) 0.6269(4) 0.0168(16) Uani 1 1 d . . .
C9 C 0.3572(6) 0.4693(2) 0.5519(5) 0.0219(17) Uani 1 1 d . . .
C10 C 0.3266(7) 0.4902(2) 0.4708(5) 0.0239(18) Uani 1 1 d . . .
H10A H 0.3432 0.5189 0.4765 0.036 Uiso 1 1 calc R . .
H10B H 0.2426 0.4863 0.4583 0.036 Uiso 1 1 calc R . .
H10C H 0.3741 0.4791 0.4246 0.036 Uiso 1 1 calc R . .
C11 C -0.3674(6) 0.6055(2) 0.6426(5) 0.0251(17) Uani 1 1 d . . .
H11A H -0.3836 0.6005 0.5826 0.038 Uiso 1 1 calc R . .
H11B H -0.4093 0.6297 0.6608 0.038 Uiso 1 1 calc R . .
H11C H -0.3944 0.5826 0.6762 0.038 Uiso 1 1 calc R . .
C12 C -0.2369(7) 0.6112(2) 0.6551(5) 0.0245(18) Uani 1 1 d . . .
C13 C -0.1961(6) 0.6460(2) 0.6932(5) 0.0263(18) Uani 1 1 d . . .
H13 H -0.2539 0.6637 0.7152 0.032 Uiso 1 1 calc R . .
C14 C -0.0777(7) 0.6573(2) 0.7023(5) 0.0227(17) Uani 1 1 d . . .
C15 C -0.0454(7) 0.6949(2) 0.7501(5) 0.031(2) Uani 1 1 d . . .
C16 C -0.1158(7) 0.7084(3) 0.8171(6) 0.043(3) Uani 1 1 d . . .
H16 H -0.1879 0.6954 0.8308 0.052 Uiso 1 1 calc R . .
C17 C -0.0763(11) 0.7425(3) 0.8645(7) 0.054(3) Uani 1 1 d . . .
H17 H -0.1218 0.7518 0.9112 0.064 Uiso 1 1 calc R . .
C18 C 0.0198(11) 0.7607(3) 0.8447(9) 0.072(4) Uani 1 1 d . . .
H18 H 0.0432 0.7835 0.8765 0.087 Uiso 1 1 calc R . .
C19 C 0.0913(8) 0.7478(2) 0.7772(7) 0.048(3) Uani 1 1 d . . .
H19 H 0.1627 0.7614 0.7641 0.057 Uiso 1 1 calc R . .
C20 C 0.0563(7) 0.7154(3) 0.7307(6) 0.036(2) Uani 1 1 d . . .
H20 H 0.1032 0.7068 0.6843 0.044 Uiso 1 1 calc R . .
C21 C 0.7863(8) 0.3519(3) 0.5078(5) 0.053(3) Uani 1 1 d . . .
H21A H 0.7500 0.3594 0.4537 0.079 Uiso 1 1 calc R . .
H21B H 0.7913 0.3227 0.5118 0.079 Uiso 1 1 calc R . .
H21C H 0.8658 0.3634 0.5112 0.079 Uiso 1 1 calc R . .
C22 C 0.7122(7) 0.3677(3) 0.5795(5) 0.034(2) Uani 1 1 d . . .
C23 C 0.7377(7) 0.3552(3) 0.6617(5) 0.033(2) Uani 1 1 d . . .
H23 H 0.8034 0.3377 0.6675 0.040 Uiso 1 1 calc R . .
C24 C 0.6784(7) 0.3652(2) 0.7371(5) 0.0295(19) Uani 1 1 d . . .
C25 C 0.7181(7) 0.3499(2) 0.8204(5) 0.0277(19) Uani 1 1 d . . .
C26 C 0.8329(7) 0.3358(2) 0.8353(5) 0.033(2) Uani 1 1 d . . .
H26 H 0.8893 0.3358 0.7908 0.040 Uiso 1 1 calc R . .
C27 C 0.8640(8) 0.3221(3) 0.9145(6) 0.040(2) Uani 1 1 d . . .
H27 H 0.9416 0.3121 0.9238 0.048 Uiso 1 1 calc R . .
C28 C 0.7837(9) 0.3226(3) 0.9808(6) 0.044(2) Uani 1 1 d . . .
H28 H 0.8058 0.3125 1.0347 0.052 Uiso 1 1 calc R . .
C29 C 0.6722(8) 0.3378(2) 0.9685(5) 0.035(2) Uani 1 1 d . . .
H29 H 0.6179 0.3389 1.0143 0.042 Uiso 1 1 calc R . .
C30 C 0.6390(8) 0.3515(2) 0.8887(4) 0.028(2) Uani 1 1 d . . .
H30 H 0.5619 0.3621 0.8805 0.034 Uiso 1 1 calc R . .
O1 O -0.1740(4) 0.58169(15) 0.6291(3) 0.0249(12) Uani 1 1 d . . .
O2 O 0.0113(4) 0.63820(15) 0.6733(3) 0.0274(12) Uani 1 1 d . . .
O3 O 0.1749(4) 0.58198(16) 0.6453(3) 0.0245(12) Uani 1 1 d . . .
O4 O -0.0056(4) 0.52375(16) 0.6086(3) 0.0263(13) Uani 1 1 d . . .
O5 O 0.6287(5) 0.39147(16) 0.5578(3) 0.0337(14) Uani 1 1 d . . .
O6 O 0.5850(5) 0.38708(15) 0.7391(3) 0.0276(13) Uani 1 1 d . . .
O7 O 0.4013(5) 0.43573(16) 0.7233(3) 0.0293(13) Uani 1 1 d . . .
O8 O 0.4419(4) 0.44341(15) 0.5451(3) 0.0257(12) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0151(3) 0.0299(4) 0.0196(3) -0.0014(2) 0.0004(2) -0.0005(3)
Pd2 0.0198(3) 0.0338(4) 0.0174(3) -0.0009(3) -0.0003(2) 0.0035(3)
C1 0.019(4) 0.032(5) 0.023(4) -0.003(4) 0.003(3) 0.001(3)
C2 0.017(4) 0.036(5) 0.009(4) -0.002(3) 0.001(3) 0.000(4)
C3 0.018(4) 0.026(4) 0.012(4) 0.005(3) 0.004(3) 0.004(3)
C4 0.017(4) 0.038(5) 0.010(4) -0.002(4) -0.001(3) -0.009(3)
C5 0.030(4) 0.029(5) 0.013(4) -0.006(3) 0.006(3) -0.006(3)
C6 0.026(5) 0.046(6) 0.020(4) 0.001(4) 0.002(3) -0.002(4)
C7 0.015(4) 0.034(5) 0.022(4) -0.004(4) 0.001(3) -0.006(3)
C8 0.019(4) 0.022(4) 0.010(4) -0.002(3) -0.003(3) -0.001(3)
C9 0.016(4) 0.026(4) 0.024(4) -0.001(3) -0.004(3) -0.003(3)
C10 0.022(4) 0.032(5) 0.017(4) -0.003(3) 0.000(3) -0.004(4)
C11 0.022(4) 0.031(5) 0.022(4) -0.001(4) -0.004(3) 0.002(3)
C12 0.017(4) 0.035(5) 0.021(5) -0.004(4) 0.004(3) 0.000(3)
C13 0.014(4) 0.034(5) 0.030(5) 0.003(4) 0.006(3) 0.007(3)
C14 0.021(4) 0.029(5) 0.018(4) 0.002(3) 0.001(3) 0.001(3)
C15 0.024(4) 0.033(5) 0.036(5) 0.003(4) -0.004(4) 0.000(4)
C16 0.019(5) 0.046(6) 0.064(7) -0.027(5) 0.001(4) -0.010(4)
C17 0.062(8) 0.038(6) 0.060(7) -0.029(5) 0.020(6) 0.001(5)
C18 0.076(10) 0.053(7) 0.089(10) -0.039(7) -0.023(7) 0.039(7)
C19 0.030(5) 0.026(5) 0.088(9) -0.002(5) -0.001(5) -0.007(4)
C20 0.019(4) 0.040(5) 0.050(6) 0.002(5) 0.000(4) 0.000(4)
C21 0.049(6) 0.076(8) 0.033(6) 0.013(5) 0.015(5) 0.040(6)
C22 0.028(5) 0.045(6) 0.029(5) 0.001(4) 0.007(4) 0.003(4)
C23 0.022(5) 0.043(5) 0.035(5) 0.005(4) 0.005(4) 0.017(4)
C24 0.020(4) 0.035(5) 0.034(5) -0.004(4) -0.006(4) 0.002(4)
C25 0.025(5) 0.033(5) 0.025(5) 0.001(4) -0.005(3) -0.004(4)
C26 0.031(5) 0.044(6) 0.025(5) -0.001(4) 0.000(4) 0.000(4)
C27 0.032(5) 0.049(6) 0.040(6) -0.003(5) -0.018(4) 0.001(4)
C28 0.058(7) 0.049(6) 0.023(5) -0.003(4) -0.016(4) 0.007(5)
C29 0.042(6) 0.041(5) 0.021(5) -0.002(4) -0.004(4) 0.001(4)
C30 0.037(5) 0.033(5) 0.015(4) -0.006(3) -0.005(3) 0.004(4)
O1 0.017(3) 0.029(3) 0.029(3) -0.002(2) -0.003(2) 0.000(2)
O2 0.022(3) 0.031(3) 0.029(3) -0.004(2) 0.005(2) 0.004(3)
O3 0.012(2) 0.038(3) 0.023(3) 0.002(3) 0.001(2) 0.002(2)
O4 0.019(3) 0.034(3) 0.027(3) -0.001(2) -0.001(2) -0.007(3)
O5 0.032(3) 0.043(4) 0.026(3) -0.004(3) 0.003(3) 0.013(3)
O6 0.026(3) 0.037(3) 0.019(3) 0.002(2) -0.004(2) 0.004(3)
O7 0.027(3) 0.043(4) 0.018(3) 0.002(3) 0.000(2) 0.005(3)
O8 0.017(3) 0.035(3) 0.025(3) 0.002(3) -0.003(2) 0.006(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O3 1.970(5) . ?
Pd1 O2 1.980(5) . ?
Pd1 O4 1.984(5) . ?
Pd1 O1 1.987(5) . ?
Pd2 O8 1.965(5) . ?
Pd2 O7 1.965(5) . ?
Pd2 O6 1.981(5) . ?
Pd2 O5 1.991(5) . ?
C1 C2 1.517(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O4 1.279(9) . ?
C2 C3 1.430(10) . ?
C3 C4 1.406(10) . ?
C3 C8 1.490(10) . ?
C4 O3 1.281(9) . ?
C4 C5 1.488(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.511(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O7 1.278(9) . ?
C7 C8 1.419(10) . ?
C8 C9 1.418(10) . ?
C9 O8 1.295(8) . ?
C9 C10 1.500(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O1 1.283(9) . ?
C12 C13 1.388(10) . ?
C13 C14 1.400(10) . ?
C13 H13 0.9500 . ?
C14 O2 1.279(8) . ?
C14 C15 1.508(11) . ?
C15 C20 1.374(11) . ?
C15 C16 1.401(11) . ?
C16 C17 1.435(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.285(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.506(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O5 1.281(9) . ?
C22 C23 1.395(11) . ?
C23 C24 1.408(10) . ?
C23 H23 0.9500 . ?
C24 O6 1.287(9) . ?
C24 C25 1.481(11) . ?
C25 C26 1.402(11) . ?
C25 C30 1.403(11) . ?
C26 C27 1.378(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pd1 O2 85.2(2) . . ?
O3 Pd1 O4 93.5(2) . . ?
O2 Pd1 O4 176.5(2) . . ?
O3 Pd1 O1 179.3(2) . . ?
O2 Pd1 O1 94.2(2) . . ?
O4 Pd1 O1 87.1(2) . . ?
O8 Pd2 O7 93.6(2) . . ?
O8 Pd2 O6 177.2(2) . . ?
O7 Pd2 O6 84.4(2) . . ?
O8 Pd2 O5 87.8(2) . . ?
O7 Pd2 O5 178.6(2) . . ?
O6 Pd2 O5 94.2(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C2 C3 126.7(7) . . ?
O4 C2 C1 113.5(6) . . ?
C3 C2 C1 119.8(7) . . ?
C4 C3 C2 124.0(7) . . ?
C4 C3 C8 117.7(7) . . ?
C2 C3 C8 118.3(7) . . ?
O3 C4 C3 126.2(7) . . ?
O3 C4 C5 113.5(6) . . ?
C3 C4 C5 120.3(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 C8 128.3(7) . . ?
O7 C7 C6 112.7(7) . . ?
C8 C7 C6 118.9(7) . . ?
C9 C8 C7 122.2(7) . . ?
C9 C8 C3 119.5(6) . . ?
C7 C8 C3 118.2(6) . . ?
O8 C9 C8 126.5(7) . . ?
O8 C9 C10 114.3(6) . . ?
C8 C9 C10 119.2(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 126.6(7) . . ?
O1 C12 C11 114.0(7) . . ?
C13 C12 C11 119.4(7) . . ?
C12 C13 C14 126.2(7) . . ?
C12 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
O2 C14 C13 125.6(7) . . ?
O2 C14 C15 113.8(7) . . ?
C13 C14 C15 120.6(7) . . ?
C20 C15 C16 118.9(8) . . ?
C20 C15 C14 120.4(8) . . ?
C16 C15 C14 120.6(7) . . ?
C15 C16 C17 118.3(8) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.8(10) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.9(9) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C15 121.2(9) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 126.0(7) . . ?
O5 C22 C21 115.3(7) . . ?
C23 C22 C21 118.7(7) . . ?
C22 C23 C24 128.1(8) . . ?
C22 C23 H23 115.9 . . ?
C24 C23 H23 115.9 . . ?
O6 C24 C23 123.2(7) . . ?
O6 C24 C25 115.0(7) . . ?
C23 C24 C25 121.7(7) . . ?
C26 C25 C30 118.4(7) . . ?
C26 C25 C24 123.1(7) . . ?
C30 C25 C24 118.5(7) . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.8(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.7(8) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C12 O1 Pd1 122.3(5) . . ?
C14 O2 Pd1 122.3(5) . . ?
C4 O3 Pd1 125.2(5) . . ?
C2 O4 Pd1 124.0(5) . . ?
C22 O5 Pd2 123.0(5) . . ?
C24 O6 Pd2 125.2(5) . . ?
C7 O7 Pd2 124.1(5) . . ?
C9 O8 Pd2 125.0(5) . . ?
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.176