##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method
;
SHELXTL and manual editing of form.cif (version 2.0)
;
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-01-31
_journal_date_accepted     2011-02-26
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m100
_journal_page_last     m104
_journal_paper_category     FM
_journal_coeditor_code     OV3001
_publ_contact_author_name     'Dr. Michael J. Zdilla'
_publ_contact_author_address
;
Temple University
Department of Chemistry
1901 North 13th Street
Philadelphia, PA 19122
USA
;
_publ_contact_author_email     mzdilla@temple.edu
_publ_contact_author_fax     '215 204 1532'
_publ_contact_author_phone     '215 204 7886'
_publ_section_title
;
trans-Bis(hinokitiolato)copper(II)
trans-bis(hinokitiolato)palladium(II), (5/1) and (3/2)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ho, Douglas M.' .
;
Temple University
Department of Chemistry
1901 North 13th Street
Philadelphia, PA 19122
USA
;
    'Zdilla, Michael J.' .
;
Temple University
Department of Chemistry
1901 North 13th Street
Philadelphia, PA  19122
USA
;
data_V
_chemical_name_systematic
;\
trans-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)copper(II)--
trans-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)palladium(II)
(5/1)
;
_chemical_name_common     'tu296'
_chemical_formula_moiety     'C20 H22 Cu O4, 0.2(C20 H22 O4 Pd)'
_chemical_formula_sum     'C20 H22 Cu0.83 O4 Pd0.17'
_chemical_formula_structural     'C20 H22 Cu0.83 O4 Pd0.17'
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Cu (C10 H11 O2)2] [Pd (C10 H11 O2)2]0.2'
_chemical_formula_weight     396.99
_chemical_melting_point     ?
_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     9.1971(6)
_cell_length_b     9.8999(6)
_cell_length_c     11.0409(7)
_cell_angle_alpha     90.00
_cell_angle_beta     113.2230(9)
_cell_angle_gamma     90.00
_cell_volume     923.83(10)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4376
_cell_measurement_theta_min     2.41
_cell_measurement_theta_max     27.88
_cell_measurement_temperature     173(2)
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'Orange'
_exptl_crystal_size_max     0.165
_exptl_crystal_size_mid     0.160
_exptl_crystal_size_min     0.125
_exptl_crystal_density_diffrn     1.427
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     411.7
_exptl_absorpt_coefficient_mu     1.173
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.8300
_exptl_absorpt_correction_T_max     0.8672
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII DUO'
_diffrn_measurement_method     'ω scans, 995 0.5° rotations'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7850
_diffrn_reflns_av_R_equivalents     0.0162
_diffrn_reflns_av_sigmaI/netI     0.0150
_diffrn_reflns_theta_min     2.41
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
2σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     2129
_reflns_number_gt     1814
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0289
_refine_ls_R_factor_gt     0.0225
_refine_ls_wR_factor_gt     0.0583
_refine_ls_wR_factor_ref     0.0624
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_restrained_S_all     1.043
_refine_ls_number_reflns     2129
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0348P)²+0.2451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.620
_refine_diff_density_min     -0.165
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008) and SADABS (Bruker, 2008)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.0000 0.0000 0.0000 0.02466(9) Uani d SP 0.834(4) . 1
    Pd Pd1 0.0000 0.0000 0.0000 0.02466(9) Uani d SP 0.166(4) . 2
    O O1 0.22590(13) -0.00195(10) 0.09332(11) 0.0314(2) Uani d . 1 . .
    O O2 0.01170(12) 0.14637(12) 0.11868(10) 0.0377(3) Uani d . 1 . .
    C C1 0.27770(16) 0.09032(14) 0.18423(13) 0.0273(3) Uani d . 1 . .
    C C2 0.44074(17) 0.09859(15) 0.25723(14) 0.0305(3) Uani d . 1 . .
    H H2 0.5004 0.0343 0.2322 0.037 Uiso calc R 1 . .
    C C3 0.53277(17) 0.18327(15) 0.36000(14) 0.0304(3) Uani d . 1 . .
    C C4 0.47648(18) 0.28660(16) 0.41529(14) 0.0350(3) Uani d . 1 . .
    H H4 0.5547 0.3345 0.4854 0.042 Uiso calc R 1 . .
    C C5 0.32172(19) 0.32929(16) 0.38196(15) 0.0366(3) Uani d . 1 . .
    H H5 0.3102 0.4031 0.4324 0.044 Uiso calc R 1 . .
    C C6 0.18114(18) 0.28171(16) 0.28691(15) 0.0352(3) Uani d . 1 . .
    H H6 0.0887 0.3286 0.2815 0.042 Uiso calc R 1 . .
    C C7 0.15524(17) 0.17483(15) 0.19778(14) 0.0294(3) Uani d . 1 . .
    C C8 0.71075(18) 0.15893(17) 0.41830(15) 0.0365(3) Uani d . 1 . .
    H H8 0.7602 0.2300 0.4866 0.044 Uiso calc R 1 . .
    C C9 0.7504(2) 0.0217(2) 0.4874(2) 0.0559(5) Uani d . 1 . .
    H H9A 0.8656 0.0111 0.5297 0.084 Uiso calc R 1 . .
    H H9B 0.7058 -0.0504 0.4224 0.084 Uiso calc R 1 . .
    H H9C 0.7054 0.0165 0.5542 0.084 Uiso calc R 1 . .
    C C10 0.78233(19) 0.17158(19) 0.31568(17) 0.0422(4) Uani d . 1 . .
    H H10A 0.8979 0.1675 0.3594 0.063 Uiso calc R 1 . .
    H H10B 0.7507 0.2580 0.2694 0.063 Uiso calc R 1 . .
    H H10C 0.7443 0.0973 0.2522 0.063 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.01728(12) 0.02778(14) 0.02590(13) -0.00049(8) 0.00529(8) 0.00046(8)
    Pd1 0.01728(12) 0.02778(14) 0.02590(13) -0.00049(8) 0.00529(8) 0.00046(8)
    O1 0.0238(5) 0.0314(6) 0.0359(5) -0.0009(4) 0.0086(4) -0.0053(4)
    O2 0.0245(5) 0.0445(7) 0.0389(6) 0.0051(5) 0.0070(4) -0.0059(5)
    C1 0.0275(7) 0.0263(7) 0.0284(6) -0.0013(6) 0.0112(5) 0.0020(5)
    C2 0.0259(7) 0.0308(7) 0.0340(7) 0.0007(6) 0.0108(6) -0.0012(6)
    C3 0.0269(7) 0.0325(8) 0.0299(7) -0.0041(6) 0.0092(5) 0.0025(6)
    C4 0.0353(8) 0.0360(8) 0.0325(7) -0.0083(6) 0.0120(6) -0.0038(6)
    C5 0.0427(9) 0.0330(8) 0.0370(8) -0.0023(7) 0.0187(7) -0.0053(6)
    C6 0.0334(8) 0.0352(8) 0.0388(8) 0.0051(6) 0.0161(6) -0.0011(6)
    C7 0.0266(7) 0.0308(7) 0.0303(7) 0.0022(6) 0.0105(6) 0.0038(6)
    C8 0.0261(7) 0.0422(9) 0.0354(7) -0.0048(7) 0.0061(6) -0.0019(7)
    C9 0.0345(10) 0.0688(14) 0.0558(11) 0.0063(8) 0.0087(8) 0.0237(9)
    C10 0.0302(8) 0.0473(10) 0.0488(9) -0.0063(7) 0.0152(7) -0.0018(8)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 3 1.9210(11) ?
    Cu1 O1 . 1.9210(11) ?
    Cu1 O2 3 1.9280(11) ?
    Cu1 O2 . 1.9280(11) ?
    Pd1 O1 3 1.9210(11) ?
    Pd1 O1 . 1.9210(11) ?
    Pd1 O2 3 1.9280(11) ?
    Pd1 O2 . 1.9280(11) ?
    O1 C1 . 1.3007(17) ?
    O2 C7 . 1.2945(17) ?
    C1 C2 . 1.397(2) ?
    C1 C7 . 1.457(2) ?
    C2 C3 . 1.396(2) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.392(2) ?
    C3 C8 . 1.523(2) ?
    C4 C5 . 1.388(2) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.387(2) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.400(2) ?
    C6 H6 . 0.9500 ?
    C8 C10 . 1.523(2) ?
    C8 C9 . 1.530(2) ?
    C8 H8 . 1.0000 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 3 . 180.00(11) ?
    O1 Cu1 O2 3 3 83.36(4) ?
    O1 Cu1 O2 . 3 96.64(4) ?
    O1 Cu1 O2 3 . 96.64(4) ?
    O1 Cu1 O2 . . 83.36(4) ?
    O2 Cu1 O2 3 . 180.00(8) ?
    O1 Pd1 O1 3 . 180.00(11) ?
    O1 Pd1 O2 3 3 83.36(4) ?
    O1 Pd1 O2 . 3 96.64(4) ?
    O1 Pd1 O2 3 . 96.64(4) ?
    O1 Pd1 O2 . . 83.36(4) ?
    O2 Pd1 O2 3 . 180.00(8) ?
    C1 O1 Cu1 . . 113.35(9) ?
    C1 O1 Pd1 . . 113.35(9) ?
    C7 O2 Cu1 . . 113.01(9) ?
    C7 O2 Pd1 . . 113.01(9) ?
    O1 C1 C2 . . 118.00(13) ?
    O1 C1 C7 . . 114.82(12) ?
    C2 C1 C7 . . 127.18(13) ?
    C3 C2 C1 . . 132.29(14) ?
    C3 C2 H2 . . 113.9 ?
    C1 C2 H2 . . 113.9 ?
    C4 C3 C2 . . 125.92(14) ?
    C4 C3 C8 . . 117.04(13) ?
    C2 C3 C8 . . 117.03(13) ?
    C5 C4 C3 . . 128.87(14) ?
    C5 C4 H4 . . 115.6 ?
    C3 C4 H4 . . 115.6 ?
    C6 C5 C4 . . 130.50(15) ?
    C6 C5 H5 . . 114.7 ?
    C4 C5 H5 . . 114.7 ?
    C5 C6 C7 . . 129.63(15) ?
    C5 C6 H6 . . 115.2 ?
    C7 C6 H6 . . 115.2 ?
    O2 C7 C6 . . 118.97(13) ?
    O2 C7 C1 . . 115.44(13) ?
    C6 C7 C1 . . 125.59(13) ?
    C3 C8 C10 . . 112.34(12) ?
    C3 C8 C9 . . 110.89(14) ?
    C10 C8 C9 . . 110.82(16) ?
    C3 C8 H8 . . 107.5 ?
    C10 C8 H8 . . 107.5 ?
    C9 C8 H8 . . 107.5 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C8 C10 H10A . . 109.5 ?
    C8 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C8 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 Cu1 O1 C1 3 . . . 178.98(10) ?
    O2 Cu1 O1 C1 . . . . -1.02(10) ?
    O2 Cu1 O1 Pd1 3 . . . 0.0 ?
    O2 Cu1 O1 Pd1 . . . . 0.0 ?
    O2 Pd1 O1 C1 3 . . . 178.98(10) ?
    O2 Pd1 O1 C1 . . . . -1.02(10) ?
    O2 Pd1 O1 Cu1 3 . . . 0.0 ?
    O2 Pd1 O1 Cu1 . . . . 0.0 ?
    O1 Cu1 O2 C7 3 . . . -178.69(10) ?
    O1 Cu1 O2 C7 . . . . 1.31(10) ?
    O1 Cu1 O2 Pd1 3 . . . 0.0 ?
    O1 Cu1 O2 Pd1 . . . . 0.0 ?
    O1 Pd1 O2 C7 3 . . . -178.69(10) ?
    O1 Pd1 O2 C7 . . . . 1.31(10) ?
    O1 Pd1 O2 Cu1 3 . . . 0.0 ?
    O1 Pd1 O2 Cu1 . . . . 0.0 ?
    Cu1 O1 C1 C2 . . . . -179.37(10) ?
    Pd1 O1 C1 C2 . . . . -179.37(10) ?
    Cu1 O1 C1 C7 . . . . 0.57(15) ?
    Pd1 O1 C1 C7 . . . . 0.57(15) ?
    O1 C1 C2 C3 . . . . -179.48(15) ?
    C7 C1 C2 C3 . . . . 0.6(3) ?
    C1 C2 C3 C4 . . . . -0.5(3) ?
    C1 C2 C3 C8 . . . . 178.49(15) ?
    C2 C3 C4 C5 . . . . -0.7(3) ?
    C8 C3 C4 C5 . . . . -179.66(15) ?
    C3 C4 C5 C6 . . . . 0.7(3) ?
    C4 C5 C6 C7 . . . . 0.9(3) ?
    Cu1 O2 C7 C6 . . . . 178.28(11) ?
    Pd1 O2 C7 C6 . . . . 178.28(11) ?
    Cu1 O2 C7 C1 . . . . -1.35(16) ?
    Pd1 O2 C7 C1 . . . . -1.35(16) ?
    C5 C6 C7 O2 . . . . 178.59(15) ?
    C5 C6 C7 C1 . . . . -1.8(3) ?
    O1 C1 C7 O2 . . . . 0.53(19) ?
    C2 C1 C7 O2 . . . . -179.53(13) ?
    O1 C1 C7 C6 . . . . -179.08(14) ?
    C2 C1 C7 C6 . . . . 0.9(2) ?
    C4 C3 C8 C10 . . . . -122.09(16) ?
    C2 C3 C8 C10 . . . . 58.83(18) ?
    C4 C3 C8 C9 . . . . 113.29(17) ?
    C2 C3 C8 C9 . . . . -65.80(19) ?
data_VI
_chemical_name_systematic
;
trans-Bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)copper(II)
trans-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)palladium(II)
(3/2)
;
_chemical_name_common     'tu369'
_chemical_formula_moiety     'C20 H22 Cu0.60 O4 Pd0.40'
_chemical_formula_sum     'C20 H22 Cu0.60 O4 Pd0.40'
_chemical_formula_structural     'C20 H22 Cu0.60 O4 Pd0.40'
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Cu (C10 H11 O2)2] [Pd (C10 H11 O2)2]0.67'
_chemical_formula_weight     407.06
_chemical_melting_point     ?
_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     9.1703(12)
_cell_length_b     9.8475(12)
_cell_length_c     10.9850(14)
_cell_angle_alpha     90.00
_cell_angle_beta     112.6809(19)
_cell_angle_gamma     90.00
_cell_volume     915.3(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4540
_cell_measurement_theta_min     2.41
_cell_measurement_theta_max     27.97
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'Prism'
_exptl_crystal_colour     'Orange'
_exptl_crystal_size_max     0.230
_exptl_crystal_size_mid     0.081
_exptl_crystal_size_min     0.076
_exptl_crystal_density_diffrn     1.477
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     419.6
_exptl_absorpt_coefficient_mu     1.142
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.7792
_exptl_absorpt_correction_T_max     0.9182
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEXII DUO'
_diffrn_measurement_method     'φ and ω scans, 1155 0.5° rotations'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8292
_diffrn_reflns_av_R_equivalents     0.0184
_diffrn_reflns_av_sigmaI/netI     0.0175
_diffrn_reflns_theta_min     2.41
_diffrn_reflns_theta_max     27.97
_diffrn_reflns_theta_full     27.97
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
2σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger.
;
_reflns_number_total     2190
_reflns_number_gt     1883
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0243
_refine_ls_R_factor_gt     0.0187
_refine_ls_wR_factor_gt     0.0440
_refine_ls_wR_factor_ref     0.0462
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_restrained_S_all     1.025
_refine_ls_number_reflns     2190
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0223P)²+0.2859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.326
_refine_diff_density_min     -0.194
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008) and SADABS (Bruker, 2008)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.0000 0.0000 0.0000 0.01436(7) Uani d SP 0.601(4) . 1
    Pd Pd1 0.0000 0.0000 0.0000 0.01436(7) Uani d SP 0.399(4) . 2
    O O1 0.22789(10) -0.00393(9) 0.09553(9) 0.0208(2) Uani d . 1 . .
    O O2 0.01308(10) 0.14962(10) 0.11940(9) 0.0244(2) Uani d . 1 . .
    C C1 0.27933(15) 0.08977(13) 0.18588(13) 0.0182(3) Uani d . 1 . .
    C C2 0.44245(15) 0.09765(14) 0.25823(13) 0.0202(3) Uani d . 1 . .
    H H2 0.5020 0.0329 0.2326 0.024 Uiso calc R 1 . .
    C C3 0.53440(15) 0.18270(14) 0.36100(13) 0.0201(3) Uani d . 1 . .
    C C4 0.47826(15) 0.28680(14) 0.41755(13) 0.0228(3) Uani d . 1 . .
    H H4 0.5562 0.3342 0.4882 0.027 Uiso calc R 1 . .
    C C5 0.32351(16) 0.33045(14) 0.38437(14) 0.0237(3) Uani d . 1 . .
    H H5 0.3119 0.4045 0.4353 0.028 Uiso calc R 1 . .
    C C6 0.18303(15) 0.28355(14) 0.28888(14) 0.0230(3) Uani d . 1 . .
    H H6 0.0909 0.3314 0.2837 0.028 Uiso calc R 1 . .
    C C7 0.15696(15) 0.17662(14) 0.19938(13) 0.0202(3) Uani d . 1 . .
    C C8 0.71243(15) 0.15800(15) 0.41809(14) 0.0233(3) Uani d . 1 . .
    H H8 0.7619 0.2292 0.4866 0.028 Uiso calc R 1 . .
    C C9 0.75203(18) 0.01963(16) 0.48678(17) 0.0340(4) Uani d . 1 . .
    H H9A 0.8670 0.0096 0.5296 0.051 Uiso calc R 1 . .
    H H9B 0.7089 -0.0527 0.4214 0.051 Uiso calc R 1 . .
    H H9C 0.7055 0.0135 0.5533 0.051 Uiso calc R 1 . .
    C C10 0.78403(15) 0.17172(15) 0.31369(14) 0.0257(3) Uani d . 1 . .
    H H10A 0.8995 0.1669 0.3564 0.039 Uiso calc R 1 . .
    H H10B 0.7531 0.2592 0.2685 0.039 Uiso calc R 1 . .
    H H10C 0.7453 0.0979 0.2494 0.039 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.00987(9) 0.01652(10) 0.01503(10) -0.00029(6) 0.00297(6) 0.00015(7)
    Pd1 0.00987(9) 0.01652(10) 0.01503(10) -0.00029(6) 0.00297(6) 0.00015(7)
    O1 0.0166(4) 0.0210(5) 0.0237(5) -0.0006(4) 0.0066(4) -0.0036(4)
    O2 0.0164(4) 0.0296(5) 0.0247(5) 0.0030(4) 0.0052(4) -0.0032(4)
    C1 0.0195(6) 0.0172(6) 0.0193(6) -0.0011(5) 0.0089(5) 0.0027(5)
    C2 0.0175(6) 0.0205(6) 0.0236(7) 0.0008(5) 0.0090(5) 0.0007(5)
    C3 0.0179(6) 0.0231(7) 0.0188(6) -0.0021(5) 0.0067(5) 0.0027(5)
    C4 0.0234(6) 0.0244(7) 0.0198(7) -0.0042(5) 0.0075(5) -0.0011(5)
    C5 0.0286(7) 0.0215(7) 0.0233(7) -0.0011(5) 0.0124(6) -0.0023(6)
    C6 0.0212(6) 0.0232(7) 0.0262(7) 0.0030(5) 0.0109(5) 0.0003(6)
    C7 0.0184(6) 0.0224(7) 0.0195(6) 0.0011(5) 0.0071(5) 0.0033(5)
    C8 0.0171(6) 0.0272(7) 0.0230(7) -0.0029(5) 0.0048(5) -0.0012(6)
    C9 0.0220(7) 0.0427(10) 0.0335(8) 0.0037(6) 0.0065(6) 0.0134(7)
    C10 0.0188(6) 0.0287(8) 0.0295(8) -0.0026(5) 0.0092(5) -0.0010(6)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 3 1.9439(9) ?
    Cu1 O1 . 1.9439(9) ?
    Cu1 O2 3 1.9453(10) ?
    Cu1 O2 . 1.9453(10) ?
    Pd1 O1 3 1.9439(9) ?
    Pd1 O1 . 1.9439(9) ?
    Pd1 O2 3 1.9453(10) ?
    Pd1 O2 . 1.9453(10) ?
    O1 C1 . 1.3030(16) ?
    O2 C7 . 1.2999(15) ?
    C1 C2 . 1.3995(17) ?
    C1 C7 . 1.4632(17) ?
    C2 C3 . 1.3974(18) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.3959(19) ?
    C3 C8 . 1.5259(17) ?
    C4 C5 . 1.3901(19) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.3896(19) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.3968(19) ?
    C6 H6 . 0.9500 ?
    C8 C10 . 1.5314(19) ?
    C8 C9 . 1.532(2) ?
    C8 H8 . 1.0000 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 3 . 180.00(9) ?
    O1 Cu1 O2 3 3 82.94(4) ?
    O1 Cu1 O2 . 3 97.06(4) ?
    O1 Cu1 O2 3 . 97.06(4) ?
    O1 Cu1 O2 . . 82.94(4) ?
    O2 Cu1 O2 3 . 180.00(7) ?
    O1 Pd1 O1 3 . 180.00(9) ?
    O1 Pd1 O2 3 3 82.94(4) ?
    O1 Pd1 O2 . 3 97.06(4) ?
    O1 Pd1 O2 3 . 97.06(4) ?
    O1 Pd1 O2 . . 82.94(4) ?
    O2 Pd1 O2 3 . 180.00(7) ?
    C1 O1 Cu1 . . 113.28(8) ?
    C1 O1 Pd1 . . 113.28(8) ?
    C7 O2 Cu1 . . 113.16(8) ?
    C7 O2 Pd1 . . 113.16(8) ?
    O1 C1 C2 . . 117.75(11) ?
    O1 C1 C7 . . 115.13(11) ?
    C2 C1 C7 . . 127.13(12) ?
    C3 C2 C1 . . 132.21(12) ?
    C3 C2 H2 . . 113.9 ?
    C1 C2 H2 . . 113.9 ?
    C4 C3 C2 . . 126.05(12) ?
    C4 C3 C8 . . 117.00(12) ?
    C2 C3 C8 . . 116.95(12) ?
    C5 C4 C3 . . 128.66(13) ?
    C5 C4 H4 . . 115.7 ?
    C3 C4 H4 . . 115.7 ?
    C6 C5 C4 . . 130.59(13) ?
    C6 C5 H5 . . 114.7 ?
    C4 C5 H5 . . 114.7 ?
    C5 C6 C7 . . 129.73(12) ?
    C5 C6 H6 . . 115.1 ?
    C7 C6 H6 . . 115.1 ?
    O2 C7 C6 . . 118.92(11) ?
    O2 C7 C1 . . 115.48(12) ?
    C6 C7 C1 . . 125.60(12) ?
    C3 C8 C10 . . 112.20(11) ?
    C3 C8 C9 . . 110.92(11) ?
    C10 C8 C9 . . 111.02(12) ?
    C3 C8 H8 . . 107.5 ?
    C10 C8 H8 . . 107.5 ?
    C9 C8 H8 . . 107.5 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C8 C10 H10A . . 109.5 ?
    C8 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C8 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 Cu1 O1 C1 3 . . . 178.76(8) ?
    O2 Cu1 O1 C1 . . . . -1.24(8) ?
    O2 Cu1 O1 Pd1 3 . . . 0.0 ?
    O2 Cu1 O1 Pd1 . . . . 0.0 ?
    O2 Pd1 O1 C1 3 . . . 178.76(8) ?
    O2 Pd1 O1 C1 . . . . -1.24(8) ?
    O2 Pd1 O1 Cu1 3 . . . 0.0 ?
    O2 Pd1 O1 Cu1 . . . . 0.0 ?
    O1 Cu1 O2 C7 3 . . . -178.90(9) ?
    O1 Cu1 O2 C7 . . . . 1.10(9) ?
    O1 Cu1 O2 Pd1 3 . . . 0.0 ?
    O1 Cu1 O2 Pd1 . . . . 0.0 ?
    O1 Pd1 O2 C7 3 . . . -178.90(9) ?
    O1 Pd1 O2 C7 . . . . 1.10(9) ?
    O1 Pd1 O2 Cu1 3 . . . 0.0 ?
    O1 Pd1 O2 Cu1 . . . . 0.0 ?
    Cu1 O1 C1 C2 . . . . -178.51(9) ?
    Pd1 O1 C1 C2 . . . . -178.51(9) ?
    Cu1 O1 C1 C7 . . . . 1.16(13) ?
    Pd1 O1 C1 C7 . . . . 1.16(13) ?
    O1 C1 C2 C3 . . . . -178.92(13) ?
    C7 C1 C2 C3 . . . . 1.4(2) ?
    C1 C2 C3 C4 . . . . -0.3(2) ?
    C1 C2 C3 C8 . . . . 178.69(13) ?
    C2 C3 C4 C5 . . . . -1.3(2) ?
    C8 C3 C4 C5 . . . . 179.68(13) ?
    C3 C4 C5 C6 . . . . 0.8(3) ?
    C4 C5 C6 C7 . . . . 1.1(3) ?
    Cu1 O2 C7 C6 . . . . 178.93(9) ?
    Pd1 O2 C7 C6 . . . . 178.93(9) ?
    Cu1 O2 C7 C1 . . . . -0.77(14) ?
    Pd1 O2 C7 C1 . . . . -0.77(14) ?
    C5 C6 C7 O2 . . . . 178.96(13) ?
    C5 C6 C7 C1 . . . . -1.4(2) ?
    O1 C1 C7 O2 . . . . -0.26(17) ?
    C2 C1 C7 O2 . . . . 179.37(12) ?
    O1 C1 C7 C6 . . . . -179.95(12) ?
    C2 C1 C7 C6 . . . . -0.3(2) ?
    C4 C3 C8 C10 . . . . -121.84(13) ?
    C2 C3 C8 C10 . . . . 59.09(16) ?
    C4 C3 C8 C9 . . . . 113.36(14) ?
    C2 C3 C8 C9 . . . . -65.72(16) ?
