# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_address     
; Institut fur Anorganische Chemie
Georg August Universitat Gottingen
Tammannstrase 4
D-37077 Gottingen
Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_phone       49(551)393012
_publ_requested_coeditor_name    ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Selective Benzylic C---C Coupling Catalyzed by a Bioinspired Dicopper Complex
;

loop_
_publ_author_name
_publ_author_address
A.Prokofieva
; Institut fur Anorganische Chemie
Georg August Universitat Gottingen
Tammannstrase 4
D-37077 Gottingen
Germany
;
A.I.Prikhodko
; Institut fur Anorganische Chemie
Georg August Universitat Gottingen
Tammannstrase 4
D-37077 Gottingen
Germany
;
S.Dechert
; Institut fur Anorganische Chemie
Georg August Universitat Gottingen
Tammannstrase 4
D-37077 Gottingen
Germany
;
F.Meyer
; Institut fur Anorganische Chemie
Georg August Universitat Gottingen
Tammannstrase 4
D-37077 Gottingen
Germany
;
#==============================================================================

data_2_ap14
_database_code_depnum_ccdc_archive 'CCDC 659295'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 Cu2 F5 N12 O2 2+, 2(Cl O4 -), C H4 O'
_chemical_formula_sum            'C33 H41 Cl2 Cu2 F5 N12 O11'
_chemical_formula_weight         1074.76

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.5528(11)
_cell_length_b                   13.1929(14)
_cell_length_c                   14.9182(14)
_cell_angle_alpha                93.767(8)
_cell_angle_beta                 100.704(8)
_cell_angle_gamma                93.458(8)
_cell_volume                     2223.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21952
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      24.77

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(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  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21952
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         24.77
_reflns_number_total             7560
_reflns_number_gt                4877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.1198P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7560
_refine_ls_number_parameters     607
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.010
_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
Cu1 Cu 0.69943(6) 0.64938(6) 0.20510(5) 0.0433(2) Uani 1 1 d . . .
Cu2 Cu 0.75380(7) 0.83692(6) 0.45906(5) 0.0434(2) Uani 1 1 d . . .
Cl1 Cl 0.16095(14) 0.43706(16) 0.14709(12) 0.0591(5) Uani 1 1 d . . .
Cl2 Cl 0.78911(18) 0.19100(18) 0.21962(14) 0.0704(6) Uani 1 1 d D . .
F1 F 0.3750(4) 0.8297(4) 0.1831(3) 0.0755(14) Uani 1 1 d . . .
F2 F 0.1810(4) 0.7813(5) 0.2506(4) 0.103(2) Uani 1 1 d . . .
F3 F 0.1838(4) 0.6401(5) 0.3755(5) 0.118(3) Uani 1 1 d . . .
F4 F 0.3860(5) 0.5450(4) 0.4292(4) 0.0890(17) Uani 1 1 d . . .
F5 F 0.5795(4) 0.5895(3) 0.3624(3) 0.0627(11) Uani 1 1 d . . .
N1 N 0.8106(4) 0.6624(4) 0.3272(3) 0.0421(12) Uani 1 1 d . . .
N2 N 0.8188(4) 0.7153(4) 0.4095(3) 0.0431(13) Uani 1 1 d . . .
N3 N 0.8371(4) 0.5664(4) 0.1709(4) 0.0454(13) Uani 1 1 d . . .
N4 N 0.7666(5) 0.7495(4) 0.1203(4) 0.0477(14) Uani 1 1 d . . .
N5 N 0.9183(5) 0.7914(5) 0.0549(4) 0.0581(16) Uani 1 1 d . . .
N6 N 0.6012(4) 0.5252(4) 0.1430(3) 0.0449(13) Uani 1 1 d . . .
N7 N 0.5902(5) 0.3843(4) 0.0525(3) 0.0452(13) Uani 1 1 d . . .
N8 N 0.8243(5) 0.7767(4) 0.5818(3) 0.0463(13) Uani 1 1 d . . .
N9 N 0.8310(5) 0.9690(4) 0.5270(3) 0.0463(13) Uani 1 1 d . . .
N10 N 0.9461(5) 1.0407(5) 0.6513(4) 0.0534(15) Uani 1 1 d . . .
N11 N 0.5942(4) 0.8130(4) 0.5114(4) 0.0443(13) Uani 1 1 d . . .
N12 N 0.5169(5) 0.7274(4) 0.6111(4) 0.0521(14) Uani 1 1 d . . .
O1 O 0.5796(4) 0.7357(4) 0.2345(3) 0.0500(11) Uani 1 1 d D . .
O2 O 0.6939(4) 0.8867(4) 0.3395(3) 0.0514(12) Uani 1 1 d D . .
H2 H 0.666(7) 0.843(5) 0.298(4) 0.080 Uiso 1 1 d D . .
O11 O 0.1625(7) 0.4360(6) 0.2408(4) 0.101(2) Uani 1 1 d . . .
O12 O 0.2305(5) 0.3612(5) 0.1142(4) 0.0792(17) Uani 1 1 d . . .
O13 O 0.2110(5) 0.5410(4) 0.1336(4) 0.0732(16) Uani 1 1 d . . .
O14 O 0.0471(4) 0.4254(4) 0.0930(4) 0.0696(15) Uani 1 1 d . . .
O21A O 0.7162(8) 0.2707(6) 0.2172(6) 0.120(3) Uani 0.816(9) 1 d PD A 1
O22A O 0.8183(8) 0.1577(8) 0.3057(4) 0.110(3) Uani 0.816(9) 1 d PD A 1
O23A O 0.7331(10) 0.1100(6) 0.1578(6) 0.150(6) Uani 0.816(9) 1 d PD A 1
O24A O 0.8926(6) 0.2248(9) 0.1897(6) 0.129(4) Uani 0.816(9) 1 d PD A 1
O21B O 0.824(3) 0.2918(11) 0.209(3) 0.120(3) Uani 0.184(9) 1 d PD A 2
O22B O 0.837(3) 0.165(3) 0.3068(12) 0.110(3) Uani 0.184(9) 1 d PD A 2
O23B O 0.829(3) 0.127(2) 0.155(2) 0.150(6) Uani 0.184(9) 1 d PD A 2
O24B O 0.6659(8) 0.179(3) 0.205(2) 0.129(4) Uani 0.184(9) 1 d PD A 2
C1 C 0.9484(6) 0.5942(5) 0.4254(4) 0.0462(15) Uani 1 1 d . . .
H1 H 1.0072 0.5533 0.4500 0.080 Uiso 1 1 calc R . .
C2 C 0.8867(5) 0.5902(5) 0.3367(4) 0.0445(15) Uani 1 1 d . . .
C3 C 0.9020(6) 0.6736(5) 0.4694(4) 0.0481(16) Uani 1 1 d . . .
C4 C 0.8846(6) 0.5166(5) 0.2551(5) 0.0503(17) Uani 1 1 d . . .
H4A H 0.9639 0.4972 0.2534 0.080 Uiso 1 1 calc R . .
H4B H 0.8352 0.4556 0.2592 0.080 Uiso 1 1 calc R . .
C5 C 0.9290(6) 0.6358(5) 0.1456(5) 0.0508(17) Uani 1 1 d . . .
H5A H 0.9878 0.6590 0.1995 0.080 Uiso 1 1 calc R . .
H5B H 0.9680 0.6004 0.1020 0.080 Uiso 1 1 calc R . .
C6 C 0.8727(6) 0.7231(5) 0.1052(4) 0.0481(17) Uani 1 1 d . . .
C7 C 0.7452(7) 0.8378(6) 0.0776(5) 0.0585(19) Uani 1 1 d . . .
H7 H 0.6780 0.8735 0.0765 0.080 Uiso 1 1 calc R . .
C8 C 0.8372(8) 0.8647(7) 0.0377(5) 0.067(2) Uani 1 1 d . . .
H8 H 0.8447 0.9215 0.0049 0.080 Uiso 1 1 calc R . .
C9 C 1.0301(8) 0.7889(7) 0.0230(6) 0.076(3) Uani 1 1 d . . .
H9A H 1.0821 0.8462 0.0514 0.080 Uiso 1 1 calc R . .
H9B H 1.0160 0.7917 -0.0423 0.080 Uiso 1 1 calc R . .
H9C H 1.0658 0.7270 0.0387 0.080 Uiso 1 1 calc R . .
C10 C 0.7874(6) 0.4886(6) 0.0932(5) 0.0505(17) Uani 1 1 d . . .
H10A H 0.7938 0.5156 0.0353 0.080 Uiso 1 1 calc R . .
H10B H 0.8304 0.4277 0.0989 0.080 Uiso 1 1 calc R . .
C11 C 0.6612(6) 0.4641(5) 0.0973(4) 0.0439(15) Uani 1 1 d . . .
C12 C 0.4865(5) 0.4818(5) 0.1272(4) 0.0453(16) Uani 1 1 d . . .
H12 H 0.4243 0.5078 0.1507 0.080 Uiso 1 1 calc R . .
C13 C 0.4798(6) 0.3952(5) 0.0720(4) 0.0463(16) Uani 1 1 d . . .
H13 H 0.4129 0.3512 0.0512 0.080 Uiso 1 1 calc R . .
C14 C 0.6242(6) 0.3044(6) -0.0069(5) 0.0552(18) Uani 1 1 d . . .
H14A H 0.6749 0.3336 -0.0442 0.080 Uiso 1 1 calc R . .
H14B H 0.5548 0.2709 -0.0455 0.080 Uiso 1 1 calc R . .
H14C H 0.6655 0.2558 0.0296 0.080 Uiso 1 1 calc R . .
C15 C 0.9286(6) 0.7230(6) 0.5660(4) 0.0499(17) Uani 1 1 d . . .
H15A H 0.9448 0.6716 0.6094 0.080 Uiso 1 1 calc R . .
H15B H 0.9975 0.7709 0.5741 0.080 Uiso 1 1 calc R . .
C16 C 0.8565(6) 0.8597(6) 0.6552(4) 0.0539(18) Uani 1 1 d . . .
H16A H 0.9260 0.8446 0.6981 0.080 Uiso 1 1 calc R . .
H16B H 0.7922 0.8674 0.6881 0.080 Uiso 1 1 calc R . .
C17 C 0.8806(6) 0.9542(6) 0.6116(4) 0.0516(18) Uani 1 1 d . . .
C18 C 0.8654(6) 1.0664(5) 0.5096(5) 0.0509(17) Uani 1 1 d . . .
H18 H 0.8450 1.0970 0.4550 0.080 Uiso 1 1 calc R . .
C19 C 0.9360(6) 1.1094(6) 0.5890(5) 0.058(2) Uani 1 1 d . . .
H19 H 0.9711 1.1755 0.5979 0.080 Uiso 1 1 calc R . .
C20 C 1.0184(8) 1.0547(7) 0.7445(6) 0.080(3) Uani 1 1 d . . .
H20A H 1.0801 1.1074 0.7467 0.080 Uiso 1 1 calc R . .
H20B H 1.0526 0.9922 0.7601 0.080 Uiso 1 1 calc R . .
H20C H 0.9694 1.0737 0.7874 0.080 Uiso 1 1 calc R . .
C21 C 0.7299(6) 0.7030(6) 0.6023(5) 0.0497(17) Uani 1 1 d . . .
H21A H 0.7296 0.6379 0.5680 0.080 Uiso 1 1 calc R . .
H21B H 0.7439 0.6923 0.6671 0.080 Uiso 1 1 calc R . .
C22 C 0.6141(6) 0.7489(5) 0.5749(4) 0.0441(15) Uani 1 1 d . . .
C23 C 0.4793(6) 0.8351(6) 0.5056(5) 0.0543(18) Uani 1 1 d . . .
H23 H 0.4404 0.8792 0.4661 0.080 Uiso 1 1 calc R . .
C24 C 0.4306(6) 0.7829(6) 0.5662(5) 0.0571(19) Uani 1 1 d . . .
H24 H 0.3534 0.7845 0.5757 0.080 Uiso 1 1 calc R . .
C25 C 0.5040(8) 0.6576(7) 0.6832(6) 0.070(2) Uani 1 1 d . . .
H25A H 0.4650 0.5939 0.6554 0.080 Uiso 1 1 calc R . .
H25B H 0.4581 0.6876 0.7240 0.080 Uiso 1 1 calc R . .
H25C H 0.5807 0.6462 0.7170 0.080 Uiso 1 1 calc R . .
C26 C 0.4844(6) 0.7094(6) 0.2684(5) 0.0521(18) Uani 1 1 d . . .
C27 C 0.3788(6) 0.7589(7) 0.2421(6) 0.061(2) Uani 1 1 d . . .
C28 C 0.2805(7) 0.7336(8) 0.2787(7) 0.077(3) Uani 1 1 d . . .
C29 C 0.2804(6) 0.6626(8) 0.3400(7) 0.076(3) Uani 1 1 d . . .
C30 C 0.3822(7) 0.6143(7) 0.3673(6) 0.067(2) Uani 1 1 d . . .
C31 C 0.4809(6) 0.6389(6) 0.3312(5) 0.057(2) Uani 1 1 d . . .
C32 C 0.6173(8) 0.9689(6) 0.3302(6) 0.069(2) Uani 1 1 d . . .
H32A H 0.5366 0.9419 0.3206 0.080 Uiso 1 1 calc R . .
H32B H 0.6296 1.0057 0.2790 0.080 Uiso 1 1 calc R . .
H32C H 0.6346 1.0140 0.3850 0.080 Uiso 1 1 calc R . .
O3 O 0.7101(8) 0.8328(7) 0.8137(6) 0.046(2) Uiso 0.50 1 d PD B -3
H3 H 0.7058 0.7779 0.8361 0.080 Uiso 0.50 1 calc PR B -3
C41 C 0.6164(14) 0.8895(15) 0.8306(15) 0.095(6) Uiso 0.50 1 d PD B -3
H41A H 0.6039 0.8812 0.8916 0.080 Uiso 0.50 1 calc PR B -3
H41B H 0.5459 0.8659 0.7875 0.080 Uiso 0.50 1 calc PR B -3
H41C H 0.6352 0.9602 0.8241 0.080 Uiso 0.50 1 calc PR B -3
O4 O 0.478(2) 1.1044(16) 1.1053(15) 0.158(7) Uiso 0.50 1 d PD C -3
H4 H 0.4866 1.1515 1.0733 0.080 Uiso 0.50 1 calc PR C -3
C42 C 0.476(3) 1.0107(19) 1.0532(19) 0.155(11) Uiso 0.50 1 d PD C -3
H42A H 0.5202 1.0199 1.0052 0.080 Uiso 0.50 1 calc PR C -3
H42B H 0.3962 0.9874 1.0269 0.080 Uiso 0.50 1 calc PR C -3
H42C H 0.5116 0.9612 1.0920 0.080 Uiso 0.50 1 calc PR C -3

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
Cu1 0.0276(4) 0.0554(5) 0.0425(4) -0.0157(4) 0.0034(3) -0.0015(3)
Cu2 0.0371(4) 0.0520(5) 0.0352(4) -0.0106(3) -0.0006(3) -0.0046(3)
Cl1 0.0338(8) 0.0884(14) 0.0515(10) -0.0124(9) 0.0043(7) 0.0064(8)
Cl2 0.0560(11) 0.0887(15) 0.0620(11) 0.0005(10) 0.0023(9) 0.0036(10)
F1 0.057(3) 0.095(4) 0.064(3) -0.022(3) -0.011(2) 0.021(2)
F2 0.032(2) 0.143(5) 0.119(4) -0.060(4) -0.004(3) 0.013(3)
F3 0.052(3) 0.147(5) 0.153(5) -0.074(4) 0.055(3) -0.035(3)
F4 0.084(4) 0.089(4) 0.096(4) -0.028(3) 0.046(3) -0.029(3)
F5 0.050(2) 0.068(3) 0.068(3) -0.007(2) 0.013(2) -0.006(2)
N1 0.031(3) 0.050(3) 0.042(3) -0.011(2) 0.004(2) -0.002(2)
N2 0.033(3) 0.052(3) 0.039(3) -0.009(2) 0.000(2) -0.003(2)
N3 0.035(3) 0.051(3) 0.048(3) -0.016(2) 0.011(2) -0.004(2)
N4 0.034(3) 0.058(4) 0.045(3) -0.015(3) -0.001(2) -0.003(3)
N5 0.047(3) 0.069(4) 0.052(3) -0.014(3) 0.006(3) -0.018(3)
N6 0.032(3) 0.054(3) 0.044(3) -0.012(2) 0.003(2) 0.000(2)
N7 0.039(3) 0.054(3) 0.039(3) -0.013(2) 0.007(2) -0.006(2)
N8 0.036(3) 0.059(3) 0.040(3) -0.006(2) 0.003(2) -0.006(2)
N9 0.042(3) 0.056(3) 0.038(3) -0.009(2) 0.008(2) -0.008(3)
N10 0.039(3) 0.061(4) 0.050(3) -0.023(3) -0.001(2) -0.012(3)
N11 0.033(3) 0.052(3) 0.044(3) -0.014(3) 0.004(2) -0.002(2)
N12 0.047(3) 0.054(3) 0.054(3) -0.013(3) 0.015(3) -0.003(3)
O1 0.028(2) 0.064(3) 0.052(3) -0.018(2) 0.0034(19) -0.001(2)
O2 0.047(3) 0.058(3) 0.042(2) -0.008(2) -0.004(2) -0.003(2)
O11 0.107(5) 0.135(6) 0.058(4) 0.010(4) -0.002(3) 0.037(5)
O12 0.043(3) 0.084(4) 0.108(5) -0.028(3) 0.020(3) 0.005(3)
O13 0.058(3) 0.068(3) 0.089(4) -0.020(3) 0.016(3) -0.015(3)
O14 0.040(3) 0.081(4) 0.076(3) -0.018(3) -0.010(2) 0.004(3)
O21A 0.111(8) 0.109(7) 0.152(8) 0.013(6) 0.047(7) 0.030(6)
O22A 0.075(5) 0.168(8) 0.071(4) 0.035(4) -0.020(3) -0.037(5)
O23A 0.222(15) 0.088(6) 0.098(6) -0.031(5) -0.055(8) -0.013(8)
O24A 0.088(6) 0.222(12) 0.092(6) 0.030(7) 0.051(5) -0.005(7)
O21B 0.111(8) 0.109(7) 0.152(8) 0.013(6) 0.047(7) 0.030(6)
O22B 0.075(5) 0.168(8) 0.071(4) 0.035(4) -0.020(3) -0.037(5)
O23B 0.222(15) 0.088(6) 0.098(6) -0.031(5) -0.055(8) -0.013(8)
O24B 0.088(6) 0.222(12) 0.092(6) 0.030(7) 0.051(5) -0.005(7)
C1 0.034(3) 0.055(4) 0.048(4) -0.001(3) 0.003(3) 0.004(3)
C2 0.027(3) 0.056(4) 0.048(4) -0.004(3) 0.003(3) 0.002(3)
C3 0.038(3) 0.063(4) 0.039(3) -0.002(3) 0.002(3) -0.005(3)
C4 0.036(3) 0.057(4) 0.056(4) -0.009(3) 0.009(3) 0.005(3)
C5 0.031(3) 0.065(4) 0.050(4) -0.018(3) 0.006(3) -0.012(3)
C6 0.045(4) 0.056(4) 0.037(3) -0.013(3) 0.003(3) -0.010(3)
C7 0.051(4) 0.059(5) 0.061(4) 0.000(4) -0.001(3) 0.002(4)
C8 0.064(5) 0.064(5) 0.067(5) 0.011(4) 0.002(4) -0.010(4)
C9 0.064(5) 0.077(6) 0.087(6) -0.018(5) 0.032(4) -0.030(5)
C10 0.035(3) 0.060(4) 0.052(4) -0.020(3) 0.008(3) -0.002(3)
C11 0.038(3) 0.054(4) 0.038(3) -0.004(3) 0.007(3) -0.003(3)
C12 0.027(3) 0.062(4) 0.041(3) -0.007(3) -0.004(3) -0.004(3)
C13 0.036(3) 0.057(4) 0.042(3) -0.012(3) 0.006(3) -0.010(3)
C14 0.049(4) 0.061(4) 0.050(4) -0.019(3) 0.004(3) -0.005(3)
C15 0.036(3) 0.067(4) 0.040(3) -0.003(3) -0.004(3) -0.005(3)
C16 0.046(4) 0.069(5) 0.041(4) -0.011(3) 0.001(3) -0.006(3)
C17 0.036(3) 0.070(5) 0.045(4) -0.020(3) 0.009(3) -0.008(3)
C18 0.041(4) 0.048(4) 0.063(4) -0.004(3) 0.013(3) -0.006(3)
C19 0.042(4) 0.055(4) 0.072(5) -0.025(4) 0.015(3) -0.016(3)
C20 0.066(5) 0.077(6) 0.078(6) -0.027(5) -0.025(4) -0.003(4)
C21 0.039(4) 0.060(4) 0.048(4) 0.001(3) 0.007(3) -0.011(3)
C22 0.036(3) 0.047(4) 0.045(4) -0.014(3) 0.007(3) -0.008(3)
C23 0.040(4) 0.070(5) 0.047(4) -0.018(3) 0.004(3) -0.005(3)
C24 0.042(4) 0.068(5) 0.059(4) -0.019(4) 0.013(3) -0.004(4)
C25 0.068(5) 0.078(6) 0.074(5) 0.009(5) 0.034(4) 0.006(4)
C26 0.036(4) 0.063(4) 0.049(4) -0.029(4) 0.002(3) -0.006(3)
C27 0.033(4) 0.079(5) 0.062(5) -0.032(4) 0.001(3) 0.002(4)
C28 0.036(4) 0.104(7) 0.079(6) -0.051(5) 0.003(4) -0.002(4)
C29 0.028(4) 0.096(7) 0.096(7) -0.054(6) 0.022(4) -0.022(4)
C30 0.059(5) 0.076(5) 0.061(5) -0.024(4) 0.023(4) -0.029(4)
C31 0.029(3) 0.075(5) 0.060(4) -0.030(4) 0.008(3) -0.006(3)
C32 0.066(5) 0.064(5) 0.071(5) -0.005(4) -0.002(4) 0.000(4)

_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
Cu1 O1 1.938(5) . ?
Cu1 N6 2.004(5) . ?
Cu1 N1 2.015(5) . ?
Cu1 N4 2.100(6) . ?
Cu1 N3 2.104(5) . ?
Cu2 O2 1.960(5) . ?
Cu2 N2 1.970(5) . ?
Cu2 N9 2.025(5) . ?
Cu2 N8 2.088(5) . ?
Cu2 N11 2.147(5) . ?
Cu1 Cu2 4.309(1) . ?
Cl1 O11 1.396(6) . ?
Cl1 O14 1.404(5) . ?
Cl1 O12 1.437(6) . ?
Cl1 O13 1.496(6) . ?
Cl2 O22A 1.373(6) . ?
Cl2 O21A 1.385(6) . ?
Cl2 O22B 1.387(8) . ?
Cl2 O21B 1.395(9) . ?
Cl2 O24B 1.397(9) . ?
Cl2 O23B 1.399(9) . ?
Cl2 O23A 1.407(6) . ?
Cl2 O24A 1.410(6) . ?
F1 C27 1.322(10) . ?
F2 C28 1.356(11) . ?
F3 C29 1.348(9) . ?
F4 C30 1.338(10) . ?
F5 C31 1.367(9) . ?
N1 C2 1.331(8) . ?
N1 N2 1.357(7) . ?
N2 C3 1.354(9) . ?
N3 C5 1.478(8) . ?
N3 C4 1.485(9) . ?
N3 C10 1.501(7) . ?
N4 C6 1.349(9) . ?
N4 C7 1.378(10) . ?
N5 C6 1.351(9) . ?
N5 C8 1.391(11) . ?
N5 C9 1.459(10) . ?
N6 C11 1.329(8) . ?
N6 C12 1.384(8) . ?
N7 C11 1.352(8) . ?
N7 C13 1.373(8) . ?
N7 C14 1.452(8) . ?
N8 C16 1.476(8) . ?
N8 C15 1.482(9) . ?
N8 C21 1.505(8) . ?
N9 C17 1.317(9) . ?
N9 C18 1.378(9) . ?
N10 C19 1.334(10) . ?
N10 C17 1.365(8) . ?
N10 C20 1.478(9) . ?
N11 C22 1.308(9) . ?
N11 C23 1.365(9) . ?
N12 C22 1.357(9) . ?
N12 C24 1.373(10) . ?
N12 C25 1.483(10) . ?
O1 C26 1.331(8) . ?
O2 C32 1.438(10) . ?
C1 C2 1.377(9) . ?
C1 C3 1.387(10) . ?
C2 C4 1.502(9) . ?
C3 C15 1.511(9) . ?
C5 C6 1.466(10) . ?
C7 C8 1.351(11) . ?
C10 C11 1.487(9) . ?
C12 C13 1.353(9) . ?
C16 C17 1.479(10) . ?
C18 C19 1.374(9) . ?
C21 C22 1.501(10) . ?
C23 C24 1.353(10) . ?
C26 C31 1.367(11) . ?
C26 C27 1.421(11) . ?
C27 C28 1.382(12) . ?
C28 C29 1.351(14) . ?
C29 C30 1.380(13) . ?
C30 C31 1.378(10) . ?
O3 C41 1.403(5) . ?
O4 C42 1.413(5) . ?

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
O1 Cu1 N6 101.7(2) . . ?
O1 Cu1 N1 99.4(2) . . ?
N6 Cu1 N1 127.8(2) . . ?
O1 Cu1 N4 95.6(2) . . ?
N6 Cu1 N4 116.7(2) . . ?
N1 Cu1 N4 107.8(2) . . ?
O1 Cu1 N3 175.3(2) . . ?
N6 Cu1 N3 82.0(2) . . ?
N1 Cu1 N3 80.3(2) . . ?
N4 Cu1 N3 80.1(2) . . ?
O2 Cu2 N2 95.3(2) . . ?
O2 Cu2 N9 99.5(2) . . ?
N2 Cu2 N9 132.5(2) . . ?
O2 Cu2 N8 176.0(2) . . ?
N2 Cu2 N8 80.8(2) . . ?
N9 Cu2 N8 82.6(2) . . ?
O2 Cu2 N11 101.6(2) . . ?
N2 Cu2 N11 116.9(2) . . ?
N9 Cu2 N11 103.9(2) . . ?
N8 Cu2 N11 81.1(2) . . ?
O11 Cl1 O14 113.8(4) . . ?
O11 Cl1 O12 112.6(4) . . ?
O14 Cl1 O12 108.4(3) . . ?
O11 Cl1 O13 105.8(4) . . ?
O14 Cl1 O13 106.2(4) . . ?
O12 Cl1 O13 109.7(3) . . ?
O22A Cl2 O21A 112.3(5) . . ?
O22B Cl2 O21B 110.1(6) . . ?
O22B Cl2 O24B 110.0(6) . . ?
O21B Cl2 O24B 109.3(6) . . ?
O22B Cl2 O23B 109.6(6) . . ?
O21B Cl2 O23B 108.9(6) . . ?
O24B Cl2 O23B 108.9(6) . . ?
O22A Cl2 O23A 109.8(5) . . ?
O21A Cl2 O23A 109.4(5) . . ?
O22A Cl2 O24A 109.6(4) . . ?
O21A Cl2 O24A 108.0(5) . . ?
O23A Cl2 O24A 107.6(5) . . ?
C2 N1 N2 108.4(5) . . ?
C2 N1 Cu1 113.5(4) . . ?
N2 N1 Cu1 137.0(4) . . ?
C3 N2 N1 106.9(5) . . ?
C3 N2 Cu2 115.2(4) . . ?
N1 N2 Cu2 137.6(4) . . ?
C5 N3 C4 110.9(5) . . ?
C5 N3 C10 110.7(5) . . ?
C4 N3 C10 111.0(5) . . ?
C5 N3 Cu1 110.2(4) . . ?
C4 N3 Cu1 104.8(4) . . ?
C10 N3 Cu1 109.0(4) . . ?
C6 N4 C7 106.2(6) . . ?
C6 N4 Cu1 110.8(5) . . ?
C7 N4 Cu1 142.8(5) . . ?
C6 N5 C8 106.9(6) . . ?
C6 N5 C9 127.2(7) . . ?
C8 N5 C9 125.9(7) . . ?
C11 N6 C12 106.2(5) . . ?
C11 N6 Cu1 112.8(4) . . ?
C12 N6 Cu1 140.9(5) . . ?
C11 N7 C13 106.9(5) . . ?
C11 N7 C14 126.2(5) . . ?
C13 N7 C14 126.9(5) . . ?
C16 N8 C15 111.7(5) . . ?
C16 N8 C21 110.9(5) . . ?
C15 N8 C21 110.7(5) . . ?
C16 N8 Cu2 109.6(4) . . ?
C15 N8 Cu2 107.0(4) . . ?
C21 N8 Cu2 106.6(4) . . ?
C17 N9 C18 108.1(6) . . ?
C17 N9 Cu2 110.9(5) . . ?
C18 N9 Cu2 139.8(4) . . ?
C19 N10 C17 107.3(6) . . ?
C19 N10 C20 126.2(6) . . ?
C17 N10 C20 126.5(7) . . ?
C22 N11 C23 106.0(6) . . ?
C22 N11 Cu2 107.6(4) . . ?
C23 N11 Cu2 146.4(5) . . ?
C22 N12 C24 105.6(6) . . ?
C22 N12 C25 128.0(7) . . ?
C24 N12 C25 126.4(6) . . ?
C26 O1 Cu1 128.0(5) . . ?
C32 O2 Cu2 121.5(4) . . ?
C2 C1 C3 103.6(6) . . ?
N1 C2 C1 110.8(6) . . ?
N1 C2 C4 117.2(5) . . ?
C1 C2 C4 131.9(6) . . ?
N2 C3 C1 110.3(5) . . ?
N2 C3 C15 116.2(6) . . ?
C1 C3 C15 133.5(6) . . ?
N3 C4 C2 108.7(5) . . ?
C6 C5 N3 108.7(6) . . ?
N4 C6 N5 110.4(7) . . ?
N4 C6 C5 121.9(6) . . ?
N5 C6 C5 127.5(6) . . ?
C8 C7 N4 109.4(7) . . ?
C7 C8 N5 107.0(7) . . ?
C11 C10 N3 107.5(5) . . ?
N6 C11 N7 110.9(5) . . ?
N6 C11 C10 122.2(5) . . ?
N7 C11 C10 126.8(6) . . ?
C13 C12 N6 108.8(6) . . ?
C12 C13 N7 107.3(5) . . ?
N8 C15 C3 108.1(5) . . ?
N8 C16 C17 107.5(5) . . ?
N9 C17 N10 109.5(7) . . ?
N9 C17 C16 122.6(6) . . ?
N10 C17 C16 127.6(6) . . ?
C19 C18 N9 106.2(7) . . ?
N10 C19 C18 108.9(6) . . ?
C22 C21 N8 107.0(6) . . ?
N11 C22 N12 112.0(6) . . ?
N11 C22 C21 123.8(6) . . ?
N12 C22 C21 124.2(7) . . ?
C24 C23 N11 109.4(7) . . ?
C23 C24 N12 107.0(6) . . ?
O1 C26 C31 124.3(7) . . ?
O1 C26 C27 119.7(8) . . ?
C31 C26 C27 115.9(7) . . ?
F1 C27 C28 120.0(8) . . ?
F1 C27 C26 120.0(7) . . ?
C28 C27 C26 120.0(9) . . ?
C29 C28 F2 119.6(9) . . ?
C29 C28 C27 122.2(9) . . ?
F2 C28 C27 118.1(11) . . ?
F3 C29 C28 121.1(10) . . ?
F3 C29 C30 120.0(11) . . ?
C28 C29 C30 118.8(8) . . ?
F4 C30 C31 120.1(9) . . ?
F4 C30 C29 120.4(8) . . ?
C31 C30 C29 119.5(9) . . ?
F5 C31 C26 119.9(6) . . ?
F5 C31 C30 116.5(8) . . ?
C26 C31 C30 123.6(8) . . ?

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
O2 H2 O1 0.82(6) 1.79(7) 2.583(6) 161(8) .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.77
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.102

# start Validation Reply Form

_vrf_PLAT027_2_ap14              
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............ 24.77 Deg.
RESPONSE: Unfortunately this can not be changed now. Theta max is, however,
near 25.00 deg which should be ok.
;
_vrf_PLAT231_2_ap14              
;
PROBLEM:Hirshfeld Test (Solvent) Cl2 - O23B .. 9.43 su
RESPONSE: This belongs to a disorderd part of the structure. Treatment of the
disorder is explained in the manuscript.
;
_vrf_PLAT245_2_ap14              
;
PROBLEM:(iso) H4 Smaller than U(eq) O4 by ... 0.08 AngSq
RESPONSE: Hydrogen atoms were refined with a fixed isotropic thermal parameter
;
# end Validation Reply Form

#Added by publCIF (CCDC output) (Do 22. Nov 12:26:12 2007)