# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Thomas Fabrice'
_publ_contact_author_address     
;
University Joseph Fourier
Grenoble
38041
FRANCE
;
_publ_contact_author_email       FABRICE.THOMAS@UJF-GRENOBLE.FR

_publ_section_title              
;
Galactose Oxidase models: 19F NMR as a powerful tool
to study the solution chemistry of tripodal ligands in presence of
copper(II).
;
loop_
_publ_author_name
T.Fabrice
F.Michel
S.Hamman
C.Philouze
I.Gautier-Luneau
;
J.-l.Pierre
;

# Attachment 'CCDC-287166.cif'

data_KinoF
_database_code_depnum_ccdc_archive 'CCDC 287166'
#------------------------------------------------------------------------------
_audit_creation_date             2005-07-11
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             
;
?
;
#------------------------------------------------------------------------------

_publ_section_title_footnote     ' ENTER ANY FOOTNOTES TO TITLE '

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_exptl_refinement   
;
ENTER EXPERIMENTAL SECTION
;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_references         
;
ENTER OTHER REFERENCES

Molecular Structure Corporation. (1992-1997). teXsan.
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends      
;
ENTER TABLE LEGENDS
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;
#------------------------------------------------------------------------------
_computing_data_collection       'Enraf Nonius Kappa CCD'
_computing_cell_refinement       'Enraf Nonius Kappa CCD'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   10.459(4)
_cell_length_b                   11.722(4)
_cell_length_c                   13.077(3)
_cell_angle_alpha                112.29(2)
_cell_angle_beta                 94.97(3)
_cell_angle_gamma                94.69(3)
_cell_volume                     1466.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
' +x, +y, +z'
' -x, -y, -z'
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         677.57
_chemical_formula_analytical     ?
_chemical_formula_sum            'C29 H29 Cl Cu F N5 O7 '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             698.00
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      150.0
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi scans and omega scans'

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?

_diffrn_reflns_number            38897
_reflns_number_total             8500
_reflns_number_gt                6880
_reflns_threshold_expression     I>2.00\s(I)
_diffrn_reflns_av_R_equivalents  0.08163
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F 0 2 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 10 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 58 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 14 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 2 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu 0 2 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 2 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu 0.46186(2) 0.29547(2) 0.82556(1) 0.01249(3) 1.000 . Uani d ?
Cl(1) 0.84619(5) 0.75922(4) 0.83381(4) 0.0360(1) 1.000 . Uani d ?
F(1) 0.1803(1) -0.1189(1) 0.29067(9) 0.0387(3) 1.000 . Uani d ?
O(1) 0.3194(1) 0.3811(1) 0.80897(8) 0.0159(2) 1.000 . Uani d ?
O(2) 0.2131(1) 0.7955(1) 0.6380(1) 0.0367(3) 1.000 . Uani d ?
O(3) 0.3928(1) 0.8780(1) 0.7451(1) 0.0337(3) 1.000 . Uani d ?
O(4) 0.8741(2) 0.6798(2) 0.8893(2) 0.0514(4) 1.000 . Uani d ?
O(5) 0.9464(5) 0.7401(5) 0.7566(4) 0.080(1) 0.500 . Uani d ?
O(6) 0.9241(3) 0.8593(4) 0.8537(4) 0.0660(9) 0.500 . Uani d ?
O(7) 0.8884(4) 0.8874(3) 0.9104(4) 0.0521(9) 0.500 . Uani d ?
O(8) 0.7744(6) 0.6856(4) 0.7263(4) 0.075(1) 0.500 . Uani d ?
O(9) 0.7261(3) 0.7467(4) 0.7875(3) 0.0573(8) 0.500 . Uani d ?
O(10) 0.7230(4) 0.8100(4) 0.8903(6) 0.087(1) 0.500 . Uani d ?
N(1) 0.5988(1) 0.4396(1) 0.84302(9) 0.0139(2) 1.000 . Uani d ?
N(2) 0.6057(1) 0.2386(1) 0.8928(1) 0.0169(2) 1.000 . Uani d ?
N(3) 0.4910(1) 0.2348(1) 0.64664(9) 0.0146(2) 1.000 . Uani d ?
N(4) 0.3245(1) 0.1736(1) 0.8403(1) 0.0211(3) 1.000 . Uani d ?
N(5) 0.3055(1) 0.7913(1) 0.7011(1) 0.0242(3) 1.000 . Uani d ?
C(1) 0.1051(2) 0.0481(2) 0.8294(2) 0.0460(5) 1.000 . Uani d ?
C(2) 0.3119(1) 0.6805(1) 0.7239(1) 0.0182(3) 1.000 . Uani d ?
C(3) 0.2046(1) 0.5904(1) 0.6888(1) 0.0181(3) 1.000 . Uani d ?
C(4) 0.2044(1) 0.4859(1) 0.7138(1) 0.0151(3) 1.000 . Uani d ?
C(5) 0.3185(1) 0.4736(1) 0.7766(1) 0.0136(3) 1.000 . Uani d ?
C(6) 0.4276(1) 0.5655(1) 0.8075(1) 0.0141(3) 1.000 . Uani d ?
C(7) 0.4239(1) 0.6697(1) 0.7828(1) 0.0160(3) 1.000 . Uani d ?
C(8) 0.0845(1) 0.3890(1) 0.6813(1) 0.0168(3) 1.000 . Uani d ?
C(9) -0.0233(2) 0.4185(2) 0.6112(1) 0.0267(4) 1.000 . Uani d ?
C(10) 0.1172(2) 0.2590(2) 0.6125(1) 0.0257(3) 1.000 . Uani d ?
C(11) 0.0309(1) 0.3892(2) 0.7875(1) 0.0217(3) 1.000 . Uani d ?
C(12) 0.5424(1) 0.5593(1) 0.8823(1) 0.0147(3) 1.000 . Uani d ?
C(13) 0.7065(1) 0.4449(1) 0.9278(1) 0.0164(3) 1.000 . Uani d ?
C(14) 0.7138(1) 0.3199(1) 0.9328(1) 0.0173(3) 1.000 . Uani d ?
C(15) 0.8224(2) 0.2915(2) 0.9829(1) 0.0242(3) 1.000 . Uani d ?
C(16) 0.8178(2) 0.1784(2) 0.9935(2) 0.0304(4) 1.000 . Uani d ?
C(17) 0.7059(2) 0.0955(2) 0.9524(2) 0.0292(4) 1.000 . Uani d ?
C(18) 0.6018(2) 0.1281(2) 0.9020(1) 0.0228(3) 1.000 . Uani d ?
C(19) 0.6477(1) 0.4148(2) 0.7336(1) 0.0188(3) 1.000 . Uani d ?
C(20) 0.5514(1) 0.3320(1) 0.6358(1) 0.0152(3) 1.000 . Uani d ?
C(21) 0.5348(2) 0.3558(1) 0.5380(1) 0.0204(3) 1.000 . Uani d ?
C(22) 0.4518(2) 0.2739(2) 0.4487(1) 0.0212(3) 1.000 . Uani d ?
C(23) 0.3904(1) 0.1653(1) 0.4550(1) 0.0170(3) 1.000 . Uani d ?
C(24) 0.4129(1) 0.1486(1) 0.5568(1) 0.0146(3) 1.000 . Uani d ?
C(25) 0.3556(1) 0.0399(1) 0.5655(1) 0.0178(3) 1.000 . Uani d ?
C(26) 0.2777(2) -0.0486(1) 0.4761(1) 0.0219(3) 1.000 . Uani d ?
C(27) 0.2570(2) -0.0281(2) 0.3779(1) 0.0240(3) 1.000 . Uani d ?
C(28) 0.3087(2) 0.0734(2) 0.3639(1) 0.0229(3) 1.000 . Uani d ?
C(29) 0.2285(2) 0.1191(2) 0.8365(1) 0.0243(3) 1.000 . Uani d ?
H(1) 0.0368 0.0903 0.8143 0.055 1.000 . Uiso c ?
H(2) 0.0998 -0.0318 0.7711 0.055 1.000 . Uiso c ?
H(3) 0.0981 0.0392 0.8980 0.055 1.000 . Uiso c ?
H(4) 0.1307 0.6008 0.6472 0.022 1.000 . Uiso c ?
H(5) 0.4961 0.7323 0.8055 0.019 1.000 . Uiso c ?
H(6) 0.0063 0.4166 0.5440 0.032 1.000 . Uiso c ?
H(7) -0.0459 0.4987 0.6520 0.032 1.000 . Uiso c ?
H(8) -0.0969 0.3583 0.5942 0.032 1.000 . Uiso c ?
H(9) 0.1457 0.2581 0.5452 0.031 1.000 . Uiso c ?
H(10) 0.1837 0.2381 0.6540 0.031 1.000 . Uiso c ?
H(11) 0.0424 0.2002 0.5956 0.031 1.000 . Uiso c ?
H(12) 0.0960 0.3717 0.8329 0.026 1.000 . Uiso c ?
H(13) -0.0418 0.3274 0.7674 0.026 1.000 . Uiso c ?
H(14) 0.0056 0.4684 0.8276 0.026 1.000 . Uiso c ?
H(15) 0.5161 0.5729 0.9533 0.018 1.000 . Uiso c ?
H(16) 0.6080 0.6238 0.8892 0.018 1.000 . Uiso c ?
H(17) 0.6926 0.5024 0.9987 0.020 1.000 . Uiso c ?
H(18) 0.7859 0.4716 0.9086 0.020 1.000 . Uiso c ?
H(19) 0.8989 0.3491 1.0095 0.029 1.000 . Uiso c ?
H(20) 0.8906 0.1578 1.0286 0.036 1.000 . Uiso c ?
H(21) 0.7008 0.0172 0.9588 0.035 1.000 . Uiso c ?
H(22) 0.5252 0.0709 0.8730 0.027 1.000 . Uiso c ?
H(23) 0.6675 0.4918 0.7265 0.023 1.000 . Uiso c ?
H(24) 0.7241 0.3759 0.7324 0.023 1.000 . Uiso c ?
H(25) 0.5804 0.4272 0.5340 0.024 1.000 . Uiso c ?
H(26) 0.4356 0.2901 0.3831 0.025 1.000 . Uiso c ?
H(27) 0.3709 0.0280 0.6332 0.021 1.000 . Uiso c ?
H(28) 0.2388 -0.1223 0.4809 0.026 1.000 . Uiso c ?
H(29) 0.2910 0.0829 0.2953 0.028 1.000 . Uiso c ?

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
Cu 0.01113(7) 0.01216(7) 0.01381(6) 0.00054(5) 0.00008(5) 0.00515(5)
Cl(1) 0.0433(2) 0.0207(2) 0.0438(2) 0.0018(2) -0.0047(2) 0.0149(2)
F(1) 0.0483(7) 0.0294(6) 0.0236(5) -0.0184(5) -0.0090(4) 0.0013(4)
O(1) 0.0126(4) 0.0153(4) 0.0225(4) 0.0018(3) 0.0022(3) 0.0104(3)
O(2) 0.0356(7) 0.0347(6) 0.0506(6) 0.0013(5) -0.0080(5) 0.0319(5)
O(3) 0.0413(7) 0.0156(5) 0.0441(7) -0.0044(5) -0.0044(6) 0.0153(4)
O(4) 0.0411(8) 0.0410(7) 0.082(1) -0.0059(6) -0.0166(7) 0.0429(6)
O(5) 0.093(3) 0.059(3) 0.085(2) 0.012(2) 0.065(2) 0.012(2)
O(6) 0.028(1) 0.066(2) 0.127(3) -0.022(1) -0.018(2) 0.074(1)
O(7) 0.056(2) 0.019(1) 0.072(2) 0.011(1) 0.014(2) 0.005(1)
O(8) 0.108(3) 0.050(2) 0.058(2) -0.012(2) -0.039(2) 0.025(2)
O(9) 0.029(1) 0.075(2) 0.081(2) -0.028(1) -0.032(1) 0.061(1)
O(10) 0.050(2) 0.043(2) 0.176(5) 0.016(2) 0.038(3) 0.044(2)
N(1) 0.0122(5) 0.0148(5) 0.0132(4) 0.0017(4) 0.0011(4) 0.0037(4)
N(2) 0.0166(5) 0.0162(5) 0.0158(5) 0.0026(4) -0.0013(4) 0.0045(4)
N(3) 0.0141(5) 0.0151(5) 0.0131(4) 0.0017(4) 0.0024(4) 0.0038(4)
N(4) 0.0196(6) 0.0191(5) 0.0277(6) 0.0026(5) 0.0019(5) 0.0128(4)
N(5) 0.0285(6) 0.0198(6) 0.0292(6) 0.0036(5) 0.0035(5) 0.0150(4)
C(1) 0.0274(9) 0.039(1) 0.071(1) -0.0072(8) 0.0126(9) 0.0218(9)
C(2) 0.0211(6) 0.0147(6) 0.0208(6) 0.0015(5) 0.0020(5) 0.0095(4)
C(3) 0.0181(6) 0.0181(6) 0.0196(6) 0.0029(5) -0.0004(5) 0.0094(5)
C(4) 0.0138(5) 0.0151(6) 0.0153(5) 0.0012(5) -0.0001(4) 0.0050(4)
C(5) 0.0137(5) 0.0126(5) 0.0146(5) 0.0019(4) 0.0026(4) 0.0049(4)
C(6) 0.0133(5) 0.0138(5) 0.0146(5) 0.0012(4) 0.0012(4) 0.0051(4)
C(7) 0.0176(6) 0.0145(6) 0.0165(5) 0.0001(5) 0.0031(5) 0.0068(4)
C(8) 0.0132(5) 0.0145(6) 0.0204(6) 0.0015(5) -0.0007(5) 0.0051(5)
C(9) 0.0184(6) 0.0261(7) 0.0333(7) -0.0007(6) -0.0099(6) 0.0126(6)
C(10) 0.0189(6) 0.0190(7) 0.0293(7) 0.0011(6) 0.0004(6) -0.0007(6)
C(11) 0.0157(6) 0.0216(7) 0.0253(6) -0.0011(5) 0.0034(5) 0.0069(5)
C(12) 0.0143(5) 0.0123(5) 0.0152(5) 0.0004(4) 0.0001(4) 0.0035(4)
C(13) 0.0109(5) 0.0177(6) 0.0166(5) -0.0004(5) -0.0020(4) 0.0035(5)
C(14) 0.0150(6) 0.0181(6) 0.0149(5) 0.0036(5) 0.0005(5) 0.0022(5)
C(15) 0.0182(6) 0.0249(7) 0.0244(7) 0.0044(6) -0.0046(5) 0.0054(6)
C(16) 0.0250(7) 0.0302(8) 0.0350(8) 0.0098(6) -0.0058(6) 0.0124(6)
C(17) 0.0298(8) 0.0228(7) 0.0348(8) 0.0080(6) -0.0051(6) 0.0119(6)
C(18) 0.0226(7) 0.0190(6) 0.0251(7) 0.0038(5) -0.0034(5) 0.0078(5)
C(19) 0.0143(6) 0.0224(7) 0.0155(5) -0.0030(5) 0.0028(5) 0.0036(5)
C(20) 0.0137(5) 0.0169(6) 0.0131(5) 0.0013(5) 0.0042(4) 0.0033(4)
C(21) 0.0244(7) 0.0196(6) 0.0181(6) -0.0017(5) 0.0040(5) 0.0089(5)
C(22) 0.0260(7) 0.0233(7) 0.0149(6) -0.0008(6) 0.0020(5) 0.0091(5)
C(23) 0.0185(6) 0.0175(6) 0.0141(5) 0.0017(5) 0.0028(4) 0.0051(4)
C(24) 0.0147(5) 0.0141(6) 0.0137(5) 0.0029(4) 0.0033(4) 0.0033(4)
C(25) 0.0211(6) 0.0158(6) 0.0167(5) 0.0025(5) 0.0032(5) 0.0063(4)
C(26) 0.0254(7) 0.0139(6) 0.0231(6) -0.0009(5) 0.0041(5) 0.0038(5)
C(27) 0.0261(7) 0.0204(7) 0.0168(6) -0.0055(6) -0.0013(5) 0.0001(5)
C(28) 0.0269(7) 0.0233(7) 0.0147(6) -0.0017(6) -0.0006(5) 0.0048(5)
C(29) 0.0217(7) 0.0207(6) 0.0336(7) 0.0019(5) 0.0046(6) 0.0139(5)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_ref         0.0492
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_shift/su_max          0.0152
_refine_ls_shift/su_mean         0.0008
_refine_diff_density_min         -0.76
_refine_diff_density_max         0.57
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O(1) 1.905(1) . . yes
Cu N(1) 2.053(1) . . yes
Cu N(2) 1.965(1) . . yes
Cu N(3) 2.229(1) . . yes
Cu N(4) 2.015(2) . . yes
Cl(1) O(4) 1.413(2) . . yes
Cl(1) O(5) 1.490(4) . . yes
Cl(1) O(6) 1.298(3) . . yes
Cl(1) O(7) 1.459(3) . . yes
Cl(1) O(8) 1.441(4) . . yes
Cl(1) O(9) 1.318(3) . . yes
Cl(1) O(10) 1.587(5) . . yes
F(1) C(27) 1.363(2) . . yes
O(1) C(5) 1.306(2) . . yes
O(2) N(5) 1.232(2) . . yes
O(3) N(5) 1.229(2) . . yes
N(1) C(12) 1.490(2) . . yes
N(1) C(13) 1.491(2) . . yes
N(1) C(19) 1.493(2) . . yes
N(2) C(14) 1.343(2) . . yes
N(2) C(18) 1.342(2) . . yes
N(3) C(20) 1.318(2) . . yes
N(3) C(24) 1.367(2) . . yes
N(4) C(29) 1.133(2) . . yes
N(5) C(2) 1.445(2) . . yes
C(1) C(29) 1.453(3) . . yes
C(1) H(1) 0.95 . . no
C(1) H(2) 0.95 . . no
C(1) H(3) 0.95 . . no
C(2) C(3) 1.391(2) . . yes
C(2) C(7) 1.387(2) . . yes
C(3) C(4) 1.381(2) . . yes
C(3) H(4) 0.95 . . no
C(4) C(5) 1.439(2) . . yes
C(4) C(8) 1.534(2) . . yes
C(5) C(6) 1.419(2) . . yes
C(6) C(7) 1.379(2) . . yes
C(6) C(12) 1.506(2) . . yes
C(7) H(5) 0.95 . . no
C(8) C(9) 1.534(2) . . yes
C(8) C(10) 1.532(2) . . yes
C(8) C(11) 1.541(2) . . yes
C(9) H(6) 0.95 . . no
C(9) H(7) 0.95 . . no
C(9) H(8) 0.95 . . no
C(10) H(9) 0.95 . . no
C(10) H(10) 0.95 . . no
C(10) H(11) 0.95 . . no
C(11) H(12) 0.95 . . no
C(11) H(13) 0.95 . . no
C(11) H(14) 0.95 . . no
C(12) H(15) 0.95 . . no
C(12) H(16) 0.95 . . no
C(13) C(14) 1.499(2) . . yes
C(13) H(17) 0.95 . . no
C(13) H(18) 0.95 . . no
C(14) C(15) 1.388(2) . . yes
C(15) C(16) 1.382(3) . . yes
C(15) H(19) 0.95 . . no
C(16) C(17) 1.383(3) . . yes
C(16) H(20) 0.95 . . no
C(17) C(18) 1.379(2) . . yes
C(17) H(21) 0.95 . . no
C(18) H(22) 0.95 . . no
C(19) C(20) 1.506(2) . . yes
C(19) H(23) 0.95 . . no
C(19) H(24) 0.95 . . no
C(20) C(21) 1.408(2) . . yes
C(21) C(22) 1.370(2) . . yes
C(21) H(25) 0.95 . . no
C(22) C(23) 1.413(2) . . yes
C(22) H(26) 0.95 . . no
C(23) C(24) 1.420(2) . . yes
C(23) C(28) 1.417(2) . . yes
C(24) C(25) 1.411(2) . . yes
C(25) C(26) 1.372(2) . . yes
C(25) H(27) 0.95 . . no
C(26) C(27) 1.396(2) . . yes
C(26) H(28) 0.95 . . no
C(27) C(28) 1.349(3) . . yes
C(28) H(29) 0.95 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Cu N(1) 94.27(5) . . . yes
O(1) Cu N(2) 161.74(5) . . . yes
O(1) Cu N(3) 93.18(5) . . . yes
O(1) Cu N(4) 83.78(6) . . . yes
N(1) Cu N(2) 83.53(6) . . . yes
N(1) Cu N(3) 82.62(5) . . . yes
N(1) Cu N(4) 168.67(5) . . . yes
N(2) Cu N(3) 104.46(5) . . . yes
N(2) Cu N(4) 94.82(6) . . . yes
N(3) Cu N(4) 108.60(5) . . . yes
O(4) Cl(1) O(5) 102.8(2) . . . yes
O(4) Cl(1) O(6) 120.1(2) . . . yes
O(4) Cl(1) O(7) 108.6(2) . . . yes
O(4) Cl(1) O(8) 108.6(2) . . . yes
O(4) Cl(1) O(9) 116.8(2) . . . yes
O(4) Cl(1) O(10) 98.9(2) . . . yes
O(5) Cl(1) O(6) 66.8(3) . . . yes
O(5) Cl(1) O(7) 100.6(2) . . . yes
O(5) Cl(1) O(8) 76.6(3) . . . yes
O(5) Cl(1) O(9) 115.5(3) . . . yes
O(5) Cl(1) O(10) 158.2(3) . . . yes
O(6) Cl(1) O(7) 34.2(2) . . . yes
O(6) Cl(1) O(8) 123.6(3) . . . yes
O(6) Cl(1) O(9) 120.5(2) . . . yes
O(6) Cl(1) O(10) 103.6(3) . . . yes
O(7) Cl(1) O(8) 142.4(3) . . . yes
O(7) Cl(1) O(9) 111.0(2) . . . yes
O(7) Cl(1) O(10) 74.0(2) . . . yes
O(8) Cl(1) O(9) 44.4(3) . . . yes
O(8) Cl(1) O(10) 94.7(3) . . . yes
O(9) Cl(1) O(10) 50.9(3) . . . yes
Cu O(1) C(5) 127.74(9) . . . yes
Cu N(1) C(12) 110.20(9) . . . yes
Cu N(1) C(13) 107.7(1) . . . yes
Cu N(1) C(19) 108.79(8) . . . yes
C(12) N(1) C(13) 109.2(1) . . . yes
C(12) N(1) C(19) 111.0(1) . . . yes
C(13) N(1) C(19) 109.9(1) . . . yes
Cu N(2) C(14) 115.3(1) . . . yes
Cu N(2) C(18) 125.0(1) . . . yes
C(14) N(2) C(18) 119.6(1) . . . yes
Cu N(3) C(20) 106.34(8) . . . yes
Cu N(3) C(24) 127.4(1) . . . yes
C(20) N(3) C(24) 118.7(1) . . . yes
Cu N(4) C(29) 163.2(1) . . . yes
O(2) N(5) O(3) 122.4(2) . . . yes
O(2) N(5) C(2) 118.9(1) . . . yes
O(3) N(5) C(2) 118.8(1) . . . yes
C(29) C(1) H(1) 109.5 . . . no
C(29) C(1) H(2) 109.5 . . . no
C(29) C(1) H(3) 109.5 . . . no
H(1) C(1) H(2) 109.5 . . . no
H(1) C(1) H(3) 109.5 . . . no
H(2) C(1) H(3) 109.5 . . . no
N(5) C(2) C(3) 118.9(1) . . . yes
N(5) C(2) C(7) 118.5(1) . . . yes
C(3) C(2) C(7) 122.5(1) . . . yes
C(2) C(3) C(4) 120.8(1) . . . yes
C(2) C(3) H(4) 119.6 . . . no
C(4) C(3) H(4) 119.6 . . . no
C(3) C(4) C(5) 117.8(1) . . . yes
C(3) C(4) C(8) 121.5(1) . . . yes
C(5) C(4) C(8) 120.6(1) . . . yes
O(1) C(5) C(4) 119.9(1) . . . yes
O(1) C(5) C(6) 120.3(1) . . . yes
C(4) C(5) C(6) 119.6(1) . . . yes
C(5) C(6) C(7) 121.0(1) . . . yes
C(5) C(6) C(12) 119.7(1) . . . yes
C(7) C(6) C(12) 118.7(1) . . . yes
C(2) C(7) C(6) 118.2(1) . . . yes
C(2) C(7) H(5) 120.9 . . . no
C(6) C(7) H(5) 120.9 . . . no
C(4) C(8) C(9) 111.5(1) . . . yes
C(4) C(8) C(10) 111.0(1) . . . yes
C(4) C(8) C(11) 109.5(1) . . . yes
C(9) C(8) C(10) 107.6(1) . . . yes
C(9) C(8) C(11) 107.6(1) . . . yes
C(10) C(8) C(11) 109.7(1) . . . yes
C(8) C(9) H(6) 109.5 . . . no
C(8) C(9) H(7) 109.5 . . . no
C(8) C(9) H(8) 109.5 . . . no
H(6) C(9) H(7) 109.5 . . . no
H(6) C(9) H(8) 109.5 . . . no
H(7) C(9) H(8) 109.5 . . . no
C(8) C(10) H(9) 109.5 . . . no
C(8) C(10) H(10) 109.5 . . . no
C(8) C(10) H(11) 109.5 . . . no
H(9) C(10) H(10) 109.5 . . . no
H(9) C(10) H(11) 109.5 . . . no
H(10) C(10) H(11) 109.5 . . . no
C(8) C(11) H(12) 109.5 . . . no
C(8) C(11) H(13) 109.5 . . . no
C(8) C(11) H(14) 109.5 . . . no
H(12) C(11) H(13) 109.5 . . . no
H(12) C(11) H(14) 109.5 . . . no
H(13) C(11) H(14) 109.5 . . . no
N(1) C(12) C(6) 115.3(1) . . . yes
N(1) C(12) H(15) 108.0 . . . no
N(1) C(12) H(16) 108.0 . . . no
C(6) C(12) H(15) 108.0 . . . no
C(6) C(12) H(16) 108.0 . . . no
H(15) C(12) H(16) 109.5 . . . no
N(1) C(13) C(14) 111.1(1) . . . yes
N(1) C(13) H(17) 109.1 . . . no
N(1) C(13) H(18) 109.1 . . . no
C(14) C(13) H(17) 109.1 . . . no
C(14) C(13) H(18) 109.1 . . . no
H(17) C(13) H(18) 109.5 . . . no
N(2) C(14) C(13) 116.2(1) . . . yes
N(2) C(14) C(15) 121.2(2) . . . yes
C(13) C(14) C(15) 122.5(1) . . . yes
C(14) C(15) C(16) 119.1(2) . . . yes
C(14) C(15) H(19) 120.4 . . . no
C(16) C(15) H(19) 120.4 . . . no
C(15) C(16) C(17) 119.2(2) . . . yes
C(15) C(16) H(20) 120.4 . . . no
C(17) C(16) H(20) 120.4 . . . no
C(16) C(17) C(18) 119.0(2) . . . yes
C(16) C(17) H(21) 120.5 . . . no
C(18) C(17) H(21) 120.5 . . . no
N(2) C(18) C(17) 121.8(2) . . . yes
N(2) C(18) H(22) 119.1 . . . no
C(17) C(18) H(22) 119.1 . . . no
N(1) C(19) C(20) 113.0(1) . . . yes
N(1) C(19) H(23) 108.6 . . . no
N(1) C(19) H(24) 108.6 . . . no
C(20) C(19) H(23) 108.6 . . . no
C(20) C(19) H(24) 108.6 . . . no
H(23) C(19) H(24) 109.5 . . . no
N(3) C(20) C(19) 115.6(1) . . . yes
N(3) C(20) C(21) 123.6(1) . . . yes
C(19) C(20) C(21) 120.7(1) . . . yes
C(20) C(21) C(22) 118.7(1) . . . yes
C(20) C(21) H(25) 120.6 . . . no
C(22) C(21) H(25) 120.6 . . . no
C(21) C(22) C(23) 119.4(1) . . . yes
C(21) C(22) H(26) 120.3 . . . no
C(23) C(22) H(26) 120.3 . . . no
C(22) C(23) C(24) 118.1(1) . . . yes
C(22) C(23) C(28) 122.5(1) . . . yes
C(24) C(23) C(28) 119.5(1) . . . yes
N(3) C(24) C(23) 121.4(1) . . . yes
N(3) C(24) C(25) 118.9(1) . . . yes
C(23) C(24) C(25) 119.7(1) . . . yes
C(24) C(25) C(26) 120.0(1) . . . yes
C(24) C(25) H(27) 120.0 . . . no
C(26) C(25) H(27) 120.0 . . . no
C(25) C(26) C(27) 118.5(2) . . . yes
C(25) C(26) H(28) 120.7 . . . no
C(27) C(26) H(28) 120.7 . . . no
F(1) C(27) C(26) 116.7(2) . . . yes
F(1) C(27) C(28) 118.8(2) . . . yes
C(26) C(27) C(28) 124.5(1) . . . yes
C(26) C(27) H(28) 23.5 . . . no
C(23) C(28) C(27) 117.8(1) . . . yes
C(23) C(28) H(29) 121.1 . . . no
C(27) C(28) H(29) 121.1 . . . no
N(4) C(29) C(1) 178.9(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu C(12) 3.550(1) . 2_667 no
F(1) C(14) 3.330(2) . 2_656 no
F(1) C(15) 3.372(2) . 2_656 no
F(1) N(2) 3.410(2) . 2_656 no
F(1) C(11) 3.460(2) . 2_556 no
F(1) C(16) 3.513(2) . 2_656 no
F(1) C(18) 3.519(2) . 2_656 no
F(1) C(1) 3.556(3) . 2_556 no
F(1) C(17) 3.586(2) . 2_656 no
O(1) C(13) 3.319(2) . 2_667 no
O(2) C(26) 3.356(2) . 1_565 no
O(2) C(1) 3.423(3) . 1_565 no
O(2) O(5) 3.438(5) . 1_455 no
O(2) C(9) 3.566(2) . 2_566 no
O(2) C(25) 3.597(2) . 1_565 no
O(3) C(22) 3.163(2) . 2_666 no
O(3) C(29) 3.309(2) . 1_565 no
O(3) C(18) 3.346(2) . 1_565 no
O(3) N(4) 3.369(2) . 1_565 no
O(3) C(23) 3.530(2) . 2_666 no
O(3) C(25) 3.552(2) . 1_565 no
O(4) C(13) 3.365(2) . . no
O(4) C(15) 3.386(2) . 2_767 no
O(4) C(16) 3.440(3) . 2_767 no
O(4) C(19) 3.545(2) . . no
O(5) C(3) 3.342(5) . 1_655 no
O(5) C(9) 3.576(5) . 1_655 no
O(5) C(1) 3.582(5) . 1_665 no
O(6) C(1) 2.921(4) . 1_665 no
O(6) C(16) 3.378(4) . 2_767 no
O(7) C(17) 3.134(4) . 1_565 no
O(7) C(1) 3.187(5) . 2_667 no
O(7) C(1) 3.323(5) . 1_665 no
O(7) C(16) 3.332(4) . 1_565 no
O(7) O(7) 3.355(7) . 2_777 no
O(7) C(16) 3.474(5) . 2_767 no
O(8) C(22) 3.335(5) . 2_666 no
O(8) C(19) 3.377(5) . . no
O(8) C(28) 3.589(5) . 2_666 no
O(9) C(7) 3.204(4) . . no
O(9) C(22) 3.379(4) . 2_666 no
O(9) C(28) 3.416(4) . 2_666 no
O(9) C(12) 3.442(4) . . no
O(10) C(17) 3.154(5) . 1_565 no
O(10) C(12) 3.323(5) . . no
O(10) C(29) 3.328(7) . 2_667 no
O(10) C(7) 3.333(5) . . no
O(10) N(4) 3.536(7) . 2_667 no
N(2) C(12) 3.573(2) . 2_667 no
N(3) C(26) 3.474(2) . 2_656 no
N(5) C(22) 3.303(2) . 2_666 no
N(5) C(21) 3.582(2) . 2_666 no
C(24) C(25) 3.488(2) . 2_656 no
C(24) C(26) 3.537(2) . 2_656 no
#------------------------------------------------------------------------------
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
? ? ? ? ? ? ? ? ? ?
# -- ENTER TORSION ANGLES HERE, ONE PER LINE --
# e.g. C1 C2 C3 C4 52.8(1) . . . . yes
#------------------------------------------------------------------------------
# Attachment 'CCDC-600813.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2006-06-30 at 15:31:15
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\cifdoc.dat
# CIF files read : struct import01

data_struct
_database_code_depnum_ccdc_archive 'CCDC 600813'
_audit_creation_date             2006-06-30
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

_publ_section_references         
;
Allen, F.H., Kennard, O. & Taylor, R. (1983).
Acc. Chem. Res. 16, 146-153.

Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

Altomare, A. Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G.
& Spagna, R. (1999) J. Appl. Cryst. 32, 115-119.

Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Beurskens, P.T., Beurskens, G., de Gelder, R.,
Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M.
(1999) The DIRDIF-99 program system,
Technical Report of the Crystallography Laboratory,
University of Nijmegen, The Netherlands.

Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft,
The Netherlands.

Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.

Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.

Flack, H.D. (1983). Acta Cryst. A39, 876-881.

Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4
Diffractometer Data. University of Marburg, Germany.

Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
Laboratory, Tennessee, USA.

Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580

LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
A24, 351-359

Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G.,
& Taylor, R. (1992). International Tables for Crystallography,
Volume C.

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of G\"ottingen, Germany.

Spek, A.L. (1990). Acta Cryst. A46, C34

Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
34, 824-828

Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
35, 281.

Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements   
;
?
;
_publ_section_table_legends      
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)

Table 2. Selected geometric parameters (\%A ,\% )
;

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         '2(Cu2 C29 H30 N10 O3 F2)C2H5NO17Cl4'
_chemical_formula_sum            'C60 H65 N11 O23 F2 Cl4 Cu2'
_chemical_formula_weight         1615.11

#------------------ 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                   11.938(3)
_cell_length_b                   17.472(3)
_cell_length_c                   17.886(3)
_cell_angle_alpha                73.2(2)
_cell_angle_beta                 81.81(2)
_cell_angle_gamma                75.46(2)
_cell_volume                     3447(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Bruker-Enraf-Nonius kappa CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            44234
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_full        30.39
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measured_fraction_theta_full 0.735
_reflns_number_total             44288
_reflns_number_gt                34789
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0996P)^2^+28.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         44288
_refine_ls_number_parameters     922
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.2731
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.046
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.199

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
C
H
Cl
Cu
F
N
O

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 0.33624(5) 0.22281(3) 0.68325(3) 0.02413(15) Uani 1 1 d . . .
Cu2 Cu -0.01670(5) 0.76758(3) 0.78669(3) 0.02194(14) Uani 1 1 d . . .
Cl1 Cl 0.06408(10) 0.15968(6) 0.71852(7) 0.0270(2) Uani 1 1 d . . .
Cl3 Cl 0.73792(11) 0.09394(6) 0.48683(8) 0.0331(3) Uani 1 1 d . . .
Cl2 Cl -0.34566(11) 0.84885(8) 0.80059(8) 0.0352(3) Uani 1 1 d . . .
Cl4 Cl 0.82319(12) 0.51261(7) 0.12030(8) 0.0364(3) Uani 1 1 d . . .
F1A F 0.1739(3) 0.42393(17) 0.30360(18) 0.0379(7) Uani 1 1 d . . .
F1B F 0.1461(4) 0.54164(19) 0.5160(2) 0.0585(10) Uani 1 1 d . . .
O1A O 0.4866(3) 0.29506(18) 0.6412(2) 0.0309(8) Uani 1 1 d . . .
H1A H 0.5175 0.3002 0.5966 0.034(16) Uiso 1 1 calc R . .
O1B O 0.2048(3) 0.72611(16) 0.81388(19) 0.0250(7) Uani 1 1 d . . .
H1B H 0.2291 0.6785 0.8384 0.054(19) Uiso 1 1 calc R . .
O2A O 0.8442(4) 0.0830(2) 0.8852(2) 0.0484(10) Uani 1 1 d . . .
O2B O 0.2317(3) 1.02335(19) 0.9250(2) 0.0335(8) Uani 1 1 d . . .
O3A O 0.8178(4) 0.2013(3) 0.9079(3) 0.0479(10) Uani 1 1 d . . .
O3B O 0.3597(4) 0.9327(2) 0.9959(2) 0.0431(9) Uani 1 1 d . . .
O11 O 0.1843(4) 0.1309(2) 0.7333(3) 0.0528(11) Uani 1 1 d . . .
O12 O 0.0067(4) 0.2036(3) 0.7744(3) 0.0556(12) Uani 1 1 d . . .
O13 O 0.0571(5) 0.2162(3) 0.6421(3) 0.0602(13) Uani 1 1 d . . .
O14 O 0.0146(4) 0.0937(2) 0.7214(3) 0.0539(12) Uani 1 1 d . . .
O21 O -0.2380(4) 0.8266(2) 0.7577(3) 0.0481(10) Uani 1 1 d . . .
O22 O -0.3778(7) 0.7787(4) 0.8489(5) 0.103(2) Uani 1 1 d . . .
O23 O -0.3346(4) 0.9024(3) 0.8459(3) 0.0636(13) Uani 1 1 d . . .
O24 O -0.4283(6) 0.8964(4) 0.7458(4) 0.100(2) Uani 1 1 d . . .
O31 O 0.7981(4) 0.0443(2) 0.4360(2) 0.0458(10) Uani 1 1 d . . .
O32 O 0.7889(4) 0.0667(3) 0.5587(3) 0.0599(12) Uani 1 1 d . . .
O33 O 0.7516(4) 0.1767(3) 0.4471(3) 0.0647(14) Uani 1 1 d . . .
O34 O 0.6178(3) 0.0953(2) 0.4957(3) 0.0414(9) Uani 1 1 d . . .
O41 O 0.7956(5) 0.4363(2) 0.1629(3) 0.0692(16) Uani 1 1 d . . .
O42 O 0.7231(5) 0.5644(2) 0.0824(3) 0.0613(13) Uani 1 1 d . . .
O43 O 0.8546(4) 0.5473(3) 0.1751(3) 0.0580(12) Uani 1 1 d . . .
O44 O 0.9134(5) 0.4976(4) 0.0633(3) 0.0837(18) Uani 1 1 d . . .
O50 O 0.5921(6) 0.3078(3) 0.5030(3) 0.087(2) Uani 1 1 d . . .
N1A N 0.4507(3) 0.1144(2) 0.7007(2) 0.0254(9) Uani 1 1 d . . .
N1B N -0.0009(3) 0.88375(19) 0.7552(2) 0.0196(8) Uani 1 1 d . . .
N2A N 0.3507(3) 0.2091(2) 0.7968(2) 0.0248(8) Uani 1 1 d . . .
N2B N -0.0380(3) 0.7803(2) 0.8944(2) 0.0223(8) Uani 1 1 d . . .
N3A N 0.3379(3) 0.2049(2) 0.5754(2) 0.0223(8) Uani 1 1 d . . .
N3B N 0.0107(3) 0.7813(2) 0.6720(2) 0.0207(8) Uani 1 1 d . . .
N4A N 0.8012(4) 0.1561(3) 0.8711(3) 0.0347(10) Uani 1 1 d . . .
N4B N 0.2907(4) 0.9541(2) 0.9459(2) 0.0276(9) Uani 1 1 d . . .
N5A N 0.2035(4) 0.3194(2) 0.6790(2) 0.0278(9) Uani 1 1 d . . .
N5B N -0.0718(4) 0.6646(2) 0.8176(2) 0.0294(9) Uani 1 1 d . . .
N6 N 0.5264(8) 0.3425(5) 0.3518(5) 0.091(2) Uani 1 1 d . . .
C1A C 0.5701(4) 0.1256(3) 0.6757(3) 0.0277(10) Uani 1 1 d . . .
H11 H 0.5752 0.1502 0.6197 0.033 Uiso 1 1 calc R . .
H12 H 0.6228 0.0721 0.6857 0.033 Uiso 1 1 calc R . .
C2A C 0.6104(4) 0.1782(2) 0.7157(3) 0.0250(10) Uani 1 1 d . . .
C3A C 0.5696(4) 0.2645(3) 0.6935(3) 0.0254(10) Uani 1 1 d . . .
C4A C 0.6060(4) 0.3154(3) 0.7287(3) 0.0300(11) Uani 1 1 d . . .
C5A C 0.6819(4) 0.2769(3) 0.7872(3) 0.0281(10) Uani 1 1 d . . .
H5A H 0.7069 0.3083 0.8127 0.034 Uiso 1 1 calc R . .
C6A C 0.7210(4) 0.1929(3) 0.8082(3) 0.0310(11) Uani 1 1 d . . .
C7A C 0.6898(4) 0.1425(3) 0.7724(3) 0.0282(10) Uani 1 1 d . . .
H7A H 0.7208 0.0863 0.7856 0.034 Uiso 1 1 calc R . .
C8A C 0.5646(5) 0.4093(3) 0.7031(3) 0.0358(12) Uani 1 1 d . . .
C9A C 0.6205(6) 0.4500(3) 0.7491(4) 0.0516(16) Uani 1 1 d . . .
H91 H 0.7034 0.4357 0.7400 0.077 Uiso 1 1 calc R . .
H92 H 0.5991 0.4312 0.8040 0.077 Uiso 1 1 calc R . .
H93 H 0.5938 0.5084 0.7321 0.077 Uiso 1 1 calc R . .
C10A C 0.5982(6) 0.4412(3) 0.6161(4) 0.0524(17) Uani 1 1 d . . .
H101 H 0.6807 0.4248 0.6064 0.079 Uiso 1 1 calc R . .
H102 H 0.5749 0.5000 0.6010 0.079 Uiso 1 1 calc R . .
H103 H 0.5600 0.4190 0.5863 0.079 Uiso 1 1 calc R . .
C11A C 0.4337(5) 0.4351(3) 0.7205(4) 0.0489(16) Uani 1 1 d . . .
H111 H 0.4143 0.4149 0.7756 0.073 Uiso 1 1 calc R . .
H112 H 0.3943 0.4128 0.6915 0.073 Uiso 1 1 calc R . .
H113 H 0.4101 0.4938 0.7056 0.073 Uiso 1 1 calc R . .
C12A C 0.4408(5) 0.0726(3) 0.7860(3) 0.0285(11) Uani 1 1 d . . .
H121 H 0.3818 0.0407 0.7965 0.034 Uiso 1 1 calc R . .
H122 H 0.5141 0.0352 0.8009 0.034 Uiso 1 1 calc R . .
C13A C 0.4100(4) 0.1329(3) 0.8336(3) 0.0268(10) Uani 1 1 d . . .
C14A C 0.4338(5) 0.1126(3) 0.9102(3) 0.0319(11) Uani 1 1 d . . .
H14A H 0.4761 0.0607 0.9336 0.038 Uiso 1 1 calc R . .
C15A C 0.3943(5) 0.1703(3) 0.9525(3) 0.0338(11) Uani 1 1 d . . .
H15A H 0.4069 0.1572 1.0053 0.041 Uiso 1 1 calc R . .
C16A C 0.3356(5) 0.2478(3) 0.9148(3) 0.0331(11) Uani 1 1 d . . .
H16A H 0.3095 0.2881 0.9417 0.040 Uiso 1 1 calc R . .
C17A C 0.3161(4) 0.2647(3) 0.8376(3) 0.0275(10) Uani 1 1 d . . .
H17A H 0.2771 0.3172 0.8126 0.033 Uiso 1 1 calc R . .
C18A C 0.4185(4) 0.0690(2) 0.6527(3) 0.0260(10) Uani 1 1 d . . .
H181 H 0.3603 0.0396 0.6821 0.031 Uiso 1 1 calc R . .
H182 H 0.4861 0.0291 0.6405 0.031 Uiso 1 1 calc R . .
C19A C 0.3716(4) 0.1258(2) 0.5781(3) 0.0243(10) Uani 1 1 d . . .
C20A C 0.3616(4) 0.0946(3) 0.5160(3) 0.0323(12) Uani 1 1 d . . .
H20A H 0.3857 0.0386 0.5205 0.039 Uiso 1 1 calc R . .
C21A C 0.3171(4) 0.1458(3) 0.4498(3) 0.0328(12) Uani 1 1 d . . .
H21A H 0.3085 0.1253 0.4089 0.039 Uiso 1 1 calc R . .
C22A C 0.2835(4) 0.2306(3) 0.4431(3) 0.0244(9) Uani 1 1 d . . .
C24A C 0.2141(5) 0.3676(3) 0.3693(3) 0.0297(11) Uani 1 1 d . . .
C23A C 0.2408(4) 0.2872(3) 0.3737(3) 0.0315(11) Uani 1 1 d . . .
H23A H 0.2314 0.2689 0.3315 0.038 Uiso 1 1 calc R . .
C25A C 0.2289(4) 0.3984(3) 0.4312(3) 0.0289(11) Uani 1 1 d . . .
H25A H 0.2113 0.4545 0.4260 0.035 Uiso 1 1 calc R . .
C26A C 0.2692(5) 0.3446(3) 0.4986(3) 0.0301(11) Uani 1 1 d . . .
H26A H 0.2791 0.3644 0.5397 0.036 Uiso 1 1 calc R . .
C27A C 0.2964(4) 0.2589(2) 0.5070(3) 0.0235(9) Uani 1 1 d . . .
C28A C 0.1137(5) 0.3557(3) 0.6865(3) 0.0347(12) Uani 1 1 d . . .
C29A C -0.0048(6) 0.4026(4) 0.6965(6) 0.067(2) Uani 1 1 d . . .
H29A H -0.0363 0.4265 0.6464 0.100 Uiso 1 1 calc R . .
H29B H -0.0042 0.4452 0.7203 0.100 Uiso 1 1 calc R . .
H29C H -0.0517 0.3668 0.7296 0.100 Uiso 1 1 calc R . .
C1B C 0.1242(4) 0.8890(2) 0.7423(3) 0.0219(9) Uani 1 1 d . . .
H13 H 0.1632 0.8566 0.7065 0.026 Uiso 1 1 calc R . .
H14 H 0.1280 0.9455 0.7170 0.026 Uiso 1 1 calc R . .
C2B C 0.1895(4) 0.8609(2) 0.8139(3) 0.0193(9) Uani 1 1 d . . .
C3B C 0.2372(4) 0.7774(2) 0.8468(3) 0.0198(9) Uani 1 1 d . . .
C4B C 0.3133(4) 0.7515(2) 0.9081(3) 0.0227(9) Uani 1 1 d . . .
C5B C 0.3306(4) 0.8119(3) 0.9376(3) 0.0240(9) Uani 1 1 d . . .
H5B H 0.3798 0.7978 0.9776 0.029 Uiso 1 1 calc R . .
C6B C 0.2759(4) 0.8934(3) 0.9087(3) 0.0218(9) Uani 1 1 d . . .
C7B C 0.2095(4) 0.9190(2) 0.8464(3) 0.0219(9) Uani 1 1 d . . .
H7B H 0.1780 0.9745 0.8261 0.026 Uiso 1 1 calc R . .
C8B C 0.3742(4) 0.6613(3) 0.9418(3) 0.0263(10) Uani 1 1 d . . .
C9B C 0.2846(5) 0.6135(3) 0.9893(3) 0.0328(11) Uani 1 1 d . . .
H94 H 0.2446 0.6394 1.0291 0.049 Uiso 1 1 calc R . .
H95 H 0.3233 0.5583 1.0134 0.049 Uiso 1 1 calc R . .
H96 H 0.2299 0.6127 0.9552 0.049 Uiso 1 1 calc R . .
C10B C 0.4419(5) 0.6226(3) 0.8771(3) 0.0316(11) Uani 1 1 d . . .
H104 H 0.4971 0.6542 0.8488 0.047 Uiso 1 1 calc R . .
H105 H 0.3889 0.6219 0.8418 0.047 Uiso 1 1 calc R . .
H106 H 0.4820 0.5675 0.9003 0.047 Uiso 1 1 calc R . .
C11B C 0.4643(5) 0.6544(3) 0.9988(3) 0.0360(12) Uani 1 1 d . . .
H114 H 0.5227 0.6834 0.9713 0.054 Uiso 1 1 calc R . .
H115 H 0.4998 0.5977 1.0198 0.054 Uiso 1 1 calc R . .
H116 H 0.4262 0.6777 1.0407 0.054 Uiso 1 1 calc R . .
C13B C -0.0524(4) 0.8590(3) 0.8968(3) 0.0229(9) Uani 1 1 d . . .
C12B C -0.0636(4) 0.9218(2) 0.8182(3) 0.0227(10) Uani 1 1 d . . .
H123 H -0.1449 0.9427 0.8082 0.027 Uiso 1 1 calc R . .
H124 H -0.0313 0.9674 0.8186 0.027 Uiso 1 1 calc R . .
C14B C -0.0627(5) 0.8793(3) 0.9665(3) 0.0294(11) Uani 1 1 d . . .
H14B H -0.0729 0.9336 0.9674 0.035 Uiso 1 1 calc R . .
C15B C -0.0574(5) 0.8170(3) 1.0355(3) 0.0339(11) Uani 1 1 d . . .
H15B H -0.0647 0.8293 1.0834 0.041 Uiso 1 1 calc R . .
C16B C -0.0416(4) 0.7374(3) 1.0330(3) 0.0313(11) Uani 1 1 d . . .
H16B H -0.0375 0.6953 1.0790 0.038 Uiso 1 1 calc R . .
C17B C -0.0318(4) 0.7204(3) 0.9615(3) 0.0290(10) Uani 1 1 d . . .
H17B H -0.0206 0.6664 0.9596 0.035 Uiso 1 1 calc R . .
C18B C -0.0545(4) 0.9208(2) 0.6792(3) 0.0220(9) Uani 1 1 d . . .
H183 H -0.0251 0.9690 0.6506 0.026 Uiso 1 1 calc R . .
H184 H -0.1380 0.9375 0.6884 0.026 Uiso 1 1 calc R . .
C19B C -0.0258(4) 0.8590(2) 0.6322(3) 0.0206(9) Uani 1 1 d . . .
C20B C -0.0365(4) 0.8827(3) 0.5511(3) 0.0240(9) Uani 1 1 d . . .
H20B H -0.0628 0.9377 0.5254 0.029 Uiso 1 1 calc R . .
C21B C -0.0084(4) 0.8251(3) 0.5102(3) 0.0250(10) Uani 1 1 d . . .
H21B H -0.0180 0.8397 0.4569 0.030 Uiso 1 1 calc R . .
C22B C 0.0357(4) 0.7426(3) 0.5502(3) 0.0233(9) Uani 1 1 d . . .
C23B C 0.0707(5) 0.6798(3) 0.5103(3) 0.0343(12) Uani 1 1 d . . .
H23B H 0.0637 0.6913 0.4568 0.041 Uiso 1 1 calc R . .
C24B C 0.1146(5) 0.6028(3) 0.5528(3) 0.0361(12) Uani 1 1 d . . .
C25B C 0.1314(5) 0.5824(3) 0.6321(3) 0.0332(12) Uani 1 1 d . . .
H25B H 0.1656 0.5290 0.6580 0.040 Uiso 1 1 calc R . .
C26B C 0.0979(4) 0.6408(3) 0.6711(3) 0.0275(10) Uani 1 1 d . . .
H26B H 0.1084 0.6277 0.7242 0.033 Uiso 1 1 calc R . .
C27B C 0.0466(4) 0.7223(2) 0.6313(3) 0.0239(10) Uani 1 1 d . . .
C28B C -0.1193(5) 0.6150(3) 0.8457(3) 0.0368(12) Uani 1 1 d . . .
C29B C -0.1807(8) 0.5499(5) 0.8824(4) 0.071(2) Uani 1 1 d . . .
H29D H -0.1426 0.5016 0.8656 0.106 Uiso 1 1 calc R . .
H29E H -0.2592 0.5672 0.8675 0.106 Uiso 1 1 calc R . .
H29F H -0.1810 0.5378 0.9383 0.106 Uiso 1 1 calc R . .
C30 C 0.5412(7) 0.2838(5) 0.3352(4) 0.0596(19) Uani 1 1 d . . .
C31 C 0.5554(7) 0.2071(5) 0.3145(5) 0.072(2) Uani 1 1 d . . .
H31A H 0.5315 0.1669 0.3590 0.108 Uiso 1 1 calc R . .
H31B H 0.6355 0.1880 0.2987 0.108 Uiso 1 1 calc R . .
H31C H 0.5087 0.2158 0.2721 0.108 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0270(3) 0.0194(2) 0.0240(3) -0.0077(2) 0.0026(2) -0.0018(2)
Cu2 0.0310(3) 0.0192(2) 0.0171(3) -0.0062(2) 0.0000(2) -0.0076(2)
Cl1 0.0323(6) 0.0267(4) 0.0222(6) -0.0070(4) -0.0063(5) -0.0037(4)
Cl3 0.0276(6) 0.0267(5) 0.0425(8) -0.0085(5) -0.0023(5) -0.0023(4)
Cl2 0.0309(7) 0.0447(6) 0.0299(7) -0.0125(5) -0.0032(5) -0.0043(5)
Cl4 0.0478(8) 0.0272(5) 0.0323(7) -0.0095(5) -0.0054(6) -0.0015(5)
F1A 0.0504(19) 0.0364(14) 0.0299(16) -0.0128(12) -0.0139(14) -0.0041(13)
F1B 0.094(3) 0.0387(15) 0.047(2) -0.0326(15) 0.006(2) -0.0034(17)
O1A 0.0339(19) 0.0282(14) 0.031(2) -0.0095(14) 0.0057(17) -0.0102(14)
O1B 0.0356(19) 0.0168(12) 0.0227(17) -0.0054(11) -0.0056(14) -0.0039(12)
O2A 0.051(3) 0.048(2) 0.039(2) -0.0085(18) -0.008(2) 0.0003(18)
O2B 0.038(2) 0.0281(15) 0.039(2) -0.0157(15) -0.0040(17) -0.0074(14)
O3A 0.038(2) 0.069(3) 0.039(2) -0.021(2) -0.0045(19) -0.008(2)
O3B 0.049(2) 0.0444(19) 0.044(2) -0.0138(17) -0.021(2) -0.0134(17)
O11 0.033(2) 0.044(2) 0.074(3) -0.008(2) -0.004(2) -0.0045(17)
O12 0.063(3) 0.055(2) 0.051(3) -0.028(2) 0.023(2) -0.017(2)
O13 0.107(4) 0.042(2) 0.041(3) 0.0016(18) -0.039(3) -0.029(2)
O14 0.058(3) 0.0328(17) 0.072(3) -0.0086(19) -0.006(2) -0.0170(18)
O21 0.048(2) 0.048(2) 0.053(3) -0.025(2) 0.005(2) -0.0094(18)
O22 0.114(5) 0.090(4) 0.108(5) -0.019(4) 0.033(4) -0.058(4)
O23 0.058(3) 0.080(3) 0.061(3) -0.047(3) -0.010(2) 0.005(2)
O24 0.107(5) 0.088(4) 0.106(5) -0.054(4) -0.071(4) 0.044(4)
O31 0.046(2) 0.056(2) 0.026(2) -0.0114(17) 0.0120(18) -0.0008(18)
O32 0.055(3) 0.079(3) 0.036(3) -0.017(2) -0.005(2) 0.005(2)
O33 0.049(3) 0.044(2) 0.097(4) -0.004(2) -0.017(3) -0.016(2)
O34 0.026(2) 0.052(2) 0.054(3) -0.0270(19) 0.0068(18) -0.0123(16)
O41 0.117(4) 0.0349(19) 0.067(3) -0.001(2) -0.056(3) -0.024(2)
O42 0.069(3) 0.042(2) 0.068(3) -0.011(2) -0.032(3) 0.006(2)
O43 0.075(3) 0.044(2) 0.064(3) -0.021(2) -0.023(3) -0.011(2)
O44 0.066(3) 0.124(5) 0.039(3) -0.015(3) 0.000(3) 0.009(3)
O50 0.129(5) 0.055(3) 0.063(3) -0.018(3) 0.040(4) -0.020(3)
N1A 0.027(2) 0.0202(15) 0.028(2) -0.0064(15) 0.0015(18) -0.0052(14)
N1B 0.026(2) 0.0178(14) 0.0164(19) -0.0056(13) -0.0022(16) -0.0051(13)
N2A 0.0196(19) 0.0263(16) 0.027(2) -0.0071(15) 0.0048(16) -0.0055(14)
N2B 0.0205(19) 0.0289(16) 0.020(2) -0.0100(15) 0.0019(15) -0.0074(15)
N3A 0.023(2) 0.0206(15) 0.024(2) -0.0117(14) 0.0038(16) -0.0035(14)
N3B 0.025(2) 0.0214(15) 0.0172(19) -0.0057(13) -0.0022(15) -0.0070(14)
N4A 0.026(2) 0.049(2) 0.029(2) -0.014(2) 0.0034(19) -0.0074(19)
N4B 0.028(2) 0.0322(18) 0.028(2) -0.0119(16) -0.0001(19) -0.0126(16)
N5A 0.033(2) 0.0224(16) 0.028(2) -0.0104(15) -0.0066(18) 0.0009(16)
N5B 0.039(2) 0.0258(17) 0.027(2) -0.0050(16) -0.0024(19) -0.0163(17)
N6 0.111(6) 0.091(5) 0.070(5) -0.027(4) -0.009(5) -0.012(5)
C1A 0.022(2) 0.0247(18) 0.039(3) -0.0185(19) 0.006(2) -0.0024(17)
C2A 0.017(2) 0.0237(18) 0.034(3) -0.0096(18) 0.007(2) -0.0076(16)
C3A 0.021(2) 0.0243(18) 0.029(3) -0.0089(18) 0.003(2) -0.0018(17)
C4A 0.024(3) 0.032(2) 0.034(3) -0.013(2) 0.008(2) -0.0069(19)
C5A 0.023(2) 0.036(2) 0.031(3) -0.017(2) 0.005(2) -0.0116(19)
C6A 0.025(3) 0.038(2) 0.029(3) -0.010(2) 0.006(2) -0.010(2)
C7A 0.025(2) 0.031(2) 0.024(3) -0.0076(19) 0.008(2) -0.0034(18)
C8A 0.035(3) 0.027(2) 0.046(3) -0.014(2) 0.006(3) -0.009(2)
C9A 0.061(4) 0.033(2) 0.070(5) -0.024(3) -0.007(3) -0.013(3)
C10A 0.067(4) 0.031(2) 0.057(4) -0.008(3) 0.014(3) -0.023(3)
C11A 0.045(4) 0.028(2) 0.073(5) -0.018(3) 0.007(3) -0.008(2)
C12A 0.033(3) 0.0196(18) 0.028(3) -0.0023(17) 0.001(2) -0.0031(17)
C13A 0.030(3) 0.0235(19) 0.026(3) -0.0039(17) -0.003(2) -0.0081(18)
C14A 0.041(3) 0.028(2) 0.029(3) -0.0074(19) -0.009(2) -0.010(2)
C15A 0.038(3) 0.043(2) 0.022(3) -0.009(2) -0.002(2) -0.013(2)
C16A 0.032(3) 0.043(3) 0.029(3) -0.017(2) 0.002(2) -0.011(2)
C17A 0.023(2) 0.028(2) 0.030(3) -0.0104(19) 0.004(2) -0.0036(18)
C18A 0.030(3) 0.0158(16) 0.033(3) -0.0123(17) 0.006(2) -0.0035(16)
C19A 0.019(2) 0.0240(18) 0.032(3) -0.0130(18) 0.003(2) -0.0034(16)
C20A 0.030(3) 0.0232(19) 0.050(3) -0.021(2) -0.007(2) -0.0013(18)
C21A 0.026(3) 0.030(2) 0.052(3) -0.026(2) -0.013(2) -0.0029(19)
C22A 0.018(2) 0.0269(18) 0.034(3) -0.0165(19) -0.0001(19) -0.0061(17)
C24A 0.033(3) 0.032(2) 0.025(3) -0.0081(19) -0.002(2) -0.0082(19)
C23A 0.028(3) 0.036(2) 0.036(3) -0.021(2) -0.005(2) -0.004(2)
C25A 0.036(3) 0.0225(18) 0.031(3) -0.0115(18) -0.003(2) -0.0062(18)
C26A 0.045(3) 0.0239(19) 0.026(3) -0.0111(18) -0.003(2) -0.0101(19)
C27A 0.022(2) 0.0233(17) 0.026(3) -0.0105(17) 0.0048(19) -0.0069(16)
C28A 0.036(3) 0.025(2) 0.043(3) -0.009(2) -0.008(2) -0.005(2)
C29A 0.037(4) 0.048(3) 0.113(7) -0.032(4) -0.003(4) 0.006(3)
C1B 0.028(2) 0.0198(17) 0.017(2) -0.0046(15) 0.0007(19) -0.0058(16)
C2B 0.021(2) 0.0232(17) 0.015(2) -0.0056(15) 0.0002(17) -0.0068(16)
C3B 0.024(2) 0.0179(16) 0.018(2) -0.0063(15) 0.0006(18) -0.0054(16)
C4B 0.018(2) 0.0258(18) 0.021(2) -0.0040(17) 0.0020(18) -0.0040(16)
C5B 0.024(2) 0.0286(19) 0.020(2) -0.0053(17) -0.0016(19) -0.0083(17)
C6B 0.022(2) 0.0268(18) 0.019(2) -0.0107(17) -0.0016(18) -0.0044(16)
C7B 0.021(2) 0.0214(17) 0.022(2) -0.0051(16) 0.0000(19) -0.0049(16)
C8B 0.026(2) 0.0232(18) 0.026(3) -0.0044(17) -0.002(2) -0.0025(17)
C9B 0.035(3) 0.028(2) 0.032(3) -0.0001(19) -0.007(2) -0.0083(19)
C10B 0.030(3) 0.027(2) 0.033(3) -0.0073(19) 0.000(2) -0.0005(19)
C11B 0.037(3) 0.032(2) 0.036(3) -0.004(2) -0.011(2) -0.003(2)
C13B 0.024(2) 0.0252(18) 0.022(2) -0.0104(17) -0.0024(19) -0.0041(17)
C12B 0.031(3) 0.0224(18) 0.017(2) -0.0112(16) 0.0027(19) -0.0042(17)
C14B 0.035(3) 0.035(2) 0.018(2) -0.0125(19) 0.002(2) -0.003(2)
C15B 0.036(3) 0.046(3) 0.020(3) -0.013(2) 0.000(2) -0.007(2)
C16B 0.027(3) 0.044(2) 0.020(3) -0.003(2) -0.004(2) -0.008(2)
C17B 0.029(3) 0.030(2) 0.026(3) -0.0035(19) -0.004(2) -0.0050(18)
C18B 0.028(2) 0.0200(17) 0.018(2) -0.0061(16) -0.0070(19) -0.0018(16)
C19B 0.021(2) 0.0218(17) 0.022(2) -0.0083(16) -0.0021(18) -0.0056(16)
C20B 0.023(2) 0.030(2) 0.019(2) -0.0090(18) -0.0022(19) -0.0042(18)
C21B 0.024(2) 0.036(2) 0.017(2) -0.0090(18) -0.0037(19) -0.0079(18)
C22B 0.023(2) 0.032(2) 0.019(2) -0.0133(17) -0.0010(19) -0.0065(17)
C23B 0.045(3) 0.037(2) 0.028(3) -0.020(2) -0.001(2) -0.009(2)
C24B 0.048(3) 0.036(2) 0.033(3) -0.025(2) 0.006(3) -0.012(2)
C25B 0.036(3) 0.027(2) 0.039(3) -0.017(2) 0.001(2) -0.0019(19)
C26B 0.028(3) 0.030(2) 0.025(3) -0.0071(18) -0.002(2) -0.0080(18)
C27B 0.029(3) 0.0227(18) 0.023(3) -0.0105(17) 0.002(2) -0.0092(17)
C28B 0.048(3) 0.045(3) 0.022(3) -0.010(2) 0.002(2) -0.019(2)
C29B 0.113(7) 0.086(5) 0.036(4) -0.007(3) -0.006(4) -0.074(5)
C30 0.072(5) 0.065(4) 0.032(4) -0.011(3) 0.006(3) -0.005(4)
C31 0.066(5) 0.086(5) 0.055(5) -0.008(4) 0.004(4) -0.018(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 N5A 1.996(4) . ?
Cu1 N2A 2.002(4) . ?
Cu1 N1A 2.008(4) . ?
Cu1 N3A 2.038(4) . ?
Cu1 O1A 2.363(3) . ?
Cu2 N5B 1.972(4) . ?
Cu2 N2B 1.976(4) . ?
Cu2 N3B 1.985(4) . ?
Cu2 N1B 1.994(3) . ?
Cl1 O14 1.407(4) . ?
Cl1 O12 1.430(4) . ?
Cl1 O11 1.432(5) . ?
Cl1 O13 1.435(4) . ?
Cl3 O32 1.405(5) . ?
Cl3 O34 1.415(4) . ?
Cl3 O31 1.433(4) . ?
Cl3 O33 1.454(5) . ?
Cl2 O22 1.387(6) . ?
Cl2 O24 1.421(6) . ?
Cl2 O21 1.425(4) . ?
Cl2 O23 1.442(5) . ?
Cl4 O44 1.402(6) . ?
Cl4 O41 1.424(5) . ?
Cl4 O43 1.425(5) . ?
Cl4 O42 1.428(5) . ?
F1A C24A 1.355(6) . ?
F1B C24B 1.359(6) . ?
O1A C3A 1.361(6) . ?
O1B C3B 1.358(5) . ?
O2A N4A 1.217(6) . ?
O2B N4B 1.218(5) . ?
O3A N4A 1.229(6) . ?
O3B N4B 1.215(6) . ?
N1A C18A 1.467(6) . ?
N1A C1A 1.476(6) . ?
N1A C12A 1.491(6) . ?
N1B C18B 1.486(6) . ?
N1B C12B 1.488(6) . ?
N1B C1B 1.500(6) . ?
N2A C17A 1.331(6) . ?
N2A C13A 1.363(6) . ?
N2B C17B 1.343(6) . ?
N2B C13B 1.354(6) . ?
N3A C19A 1.328(5) . ?
N3A C27A 1.379(6) . ?
N3B C19B 1.331(5) . ?
N3B C27B 1.377(6) . ?
N4A C6A 1.475(7) . ?
N4B C6B 1.462(6) . ?
N5A C28A 1.112(7) . ?
N5B C28B 1.113(6) . ?
N6 C30 1.115(10) . ?
C1A C2A 1.512(7) . ?
C2A C7A 1.388(7) . ?
C2A C3A 1.417(6) . ?
C3A C4A 1.405(7) . ?
C4A C5A 1.387(8) . ?
C4A C8A 1.539(7) . ?
C5A C6A 1.379(7) . ?
C6A C7A 1.372(7) . ?
C8A C10A 1.525(9) . ?
C8A C11A 1.527(8) . ?
C8A C9A 1.536(9) . ?
C12A C13A 1.486(7) . ?
C13A C14A 1.365(8) . ?
C14A C15A 1.383(7) . ?
C15A C16A 1.382(8) . ?
C16A C17A 1.368(8) . ?
C18A C19A 1.499(7) . ?
C19A C20A 1.402(7) . ?
C20A C21A 1.346(8) . ?
C21A C22A 1.409(6) . ?
C22A C27A 1.410(7) . ?
C22A C23A 1.413(7) . ?
C24A C23A 1.342(7) . ?
C24A C25A 1.412(7) . ?
C25A C26A 1.360(7) . ?
C26A C27A 1.418(6) . ?
C28A C29A 1.461(9) . ?
C1B C2B 1.489(7) . ?
C2B C7B 1.388(6) . ?
C2B C3B 1.407(6) . ?
C3B C4B 1.422(7) . ?
C4B C5B 1.378(7) . ?
C4B C8B 1.540(6) . ?
C5B C6B 1.387(6) . ?
C6B C7B 1.362(7) . ?
C8B C9B 1.532(7) . ?
C8B C10B 1.536(7) . ?
C8B C11B 1.544(8) . ?
C13B C14B 1.373(7) . ?
C13B C12B 1.513(6) . ?
C14B C15B 1.387(7) . ?
C15B C16B 1.369(8) . ?
C16B C17B 1.377(8) . ?
C18B C19B 1.499(6) . ?
C19B C20B 1.405(7) . ?
C20B C21B 1.358(7) . ?
C21B C22B 1.414(6) . ?
C22B C27B 1.406(7) . ?
C22B C23B 1.423(7) . ?
C23B C24B 1.354(8) . ?
C24B C25B 1.390(8) . ?
C25B C26B 1.348(7) . ?
C26B C27B 1.417(6) . ?
C28B C29B 1.455(9) . ?
C30 C31 1.454(12) . ?

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
N5A Cu1 N2A 91.85(16) . . ?
N5A Cu1 N1A 169.83(17) . . ?
N2A Cu1 N1A 83.86(16) . . ?
N5A Cu1 N3A 101.03(16) . . ?
N2A Cu1 N3A 165.20(14) . . ?
N1A Cu1 N3A 82.24(16) . . ?
N5A Cu1 O1A 97.84(15) . . ?
N2A Cu1 O1A 93.40(14) . . ?
N1A Cu1 O1A 91.63(14) . . ?
N3A Cu1 O1A 92.06(14) . . ?
N5B Cu2 N2B 93.79(17) . . ?
N5B Cu2 N3B 99.46(16) . . ?
N2B Cu2 N3B 166.55(14) . . ?
N5B Cu2 N1B 166.45(17) . . ?
N2B Cu2 N1B 84.67(15) . . ?
N3B Cu2 N1B 81.90(14) . . ?
O14 Cl1 O12 112.1(3) . . ?
O14 Cl1 O11 110.4(2) . . ?
O12 Cl1 O11 108.5(3) . . ?
O14 Cl1 O13 110.2(3) . . ?
O12 Cl1 O13 108.0(3) . . ?
O11 Cl1 O13 107.6(3) . . ?
O32 Cl3 O34 112.7(3) . . ?
O32 Cl3 O31 109.8(3) . . ?
O34 Cl3 O31 110.9(3) . . ?
O32 Cl3 O33 110.0(3) . . ?
O34 Cl3 O33 107.6(3) . . ?
O31 Cl3 O33 105.6(3) . . ?
O22 Cl2 O24 113.2(5) . . ?
O22 Cl2 O21 109.6(4) . . ?
O24 Cl2 O21 107.8(4) . . ?
O22 Cl2 O23 110.7(4) . . ?
O24 Cl2 O23 105.7(3) . . ?
O21 Cl2 O23 109.7(3) . . ?
O44 Cl4 O41 108.1(4) . . ?
O44 Cl4 O43 112.7(4) . . ?
O41 Cl4 O43 107.5(3) . . ?
O44 Cl4 O42 109.1(3) . . ?
O41 Cl4 O42 108.4(3) . . ?
O43 Cl4 O42 110.9(3) . . ?
C3A O1A Cu1 109.3(3) . . ?
C18A N1A C1A 109.4(4) . . ?
C18A N1A C12A 112.2(3) . . ?
C1A N1A C12A 110.2(4) . . ?
C18A N1A Cu1 106.4(3) . . ?
C1A N1A Cu1 111.0(3) . . ?
C12A N1A Cu1 107.4(3) . . ?
C18B N1B C12B 112.9(3) . . ?
C18B N1B C1B 108.4(3) . . ?
C12B N1B C1B 111.9(4) . . ?
C18B N1B Cu2 105.2(3) . . ?
C12B N1B Cu2 107.0(2) . . ?
C1B N1B Cu2 111.3(2) . . ?
C17A N2A C13A 118.1(4) . . ?
C17A N2A Cu1 128.6(3) . . ?
C13A N2A Cu1 113.2(3) . . ?
C17B N2B C13B 119.4(4) . . ?
C17B N2B Cu2 127.2(3) . . ?
C13B N2B Cu2 113.2(3) . . ?
C19A N3A C27A 118.3(4) . . ?
C19A N3A Cu1 110.8(3) . . ?
C27A N3A Cu1 130.3(3) . . ?
C19B N3B C27B 118.7(4) . . ?
C19B N3B Cu2 111.5(3) . . ?
C27B N3B Cu2 129.2(3) . . ?
O2A N4A O3A 123.8(5) . . ?
O2A N4A C6A 118.6(5) . . ?
O3A N4A C6A 117.5(4) . . ?
O3B N4B O2B 124.1(4) . . ?
O3B N4B C6B 118.5(4) . . ?
O2B N4B C6B 117.3(4) . . ?
C28A N5A Cu1 160.0(4) . . ?
C28B N5B Cu2 164.7(4) . . ?
N1A C1A C2A 114.8(4) . . ?
C7A C2A C3A 119.9(5) . . ?
C7A C2A C1A 120.2(4) . . ?
C3A C2A C1A 119.8(5) . . ?
O1A C3A C4A 121.5(4) . . ?
O1A C3A C2A 116.8(4) . . ?
C4A C3A C2A 121.5(5) . . ?
C5A C4A C3A 116.7(4) . . ?
C5A C4A C8A 121.7(5) . . ?
C3A C4A C8A 121.6(5) . . ?
C6A C5A C4A 121.3(5) . . ?
C7A C6A C5A 122.8(5) . . ?
C7A C6A N4A 118.9(4) . . ?
C5A C6A N4A 118.3(5) . . ?
C6A C7A C2A 117.7(4) . . ?
C10A C8A C11A 110.7(5) . . ?
C10A C8A C9A 108.4(5) . . ?
C11A C8A C9A 106.1(5) . . ?
C10A C8A C4A 109.9(4) . . ?
C11A C8A C4A 110.9(4) . . ?
C9A C8A C4A 110.8(5) . . ?
C13A C12A N1A 111.2(3) . . ?
N2A C13A C14A 122.0(5) . . ?
N2A C13A C12A 115.4(4) . . ?
C14A C13A C12A 122.5(4) . . ?
C13A C14A C15A 119.2(4) . . ?
C16A C15A C14A 118.7(5) . . ?
C17A C16A C15A 119.3(5) . . ?
N2A C17A C16A 122.6(4) . . ?
N1A C18A C19A 111.1(3) . . ?
N3A C19A C20A 122.8(5) . . ?
N3A C19A C18A 116.9(4) . . ?
C20A C19A C18A 120.2(4) . . ?
C21A C20A C19A 119.9(4) . . ?
C20A C21A C22A 119.4(5) . . ?
C21A C22A C27A 118.4(5) . . ?
C21A C22A C23A 121.6(5) . . ?
C27A C22A C23A 120.0(4) . . ?
C23A C24A F1A 121.1(5) . . ?
C23A C24A C25A 122.4(5) . . ?
F1A C24A C25A 116.4(4) . . ?
C24A C23A C22A 119.2(5) . . ?
C26A C25A C24A 119.0(4) . . ?
C25A C26A C27A 120.9(5) . . ?
N3A C27A C22A 121.1(4) . . ?
N3A C27A C26A 120.5(4) . . ?
C22A C27A C26A 118.4(4) . . ?
N5A C28A C29A 179.4(6) . . ?
C2B C1B N1B 115.8(4) . . ?
C7B C2B C3B 119.1(4) . . ?
C7B C2B C1B 119.0(4) . . ?
C3B C2B C1B 121.8(4) . . ?
O1B C3B C2B 113.8(4) . . ?
O1B C3B C4B 124.5(3) . . ?
C2B C3B C4B 121.7(4) . . ?
C5B C4B C3B 116.3(4) . . ?
C5B C4B C8B 120.2(4) . . ?
C3B C4B C8B 123.4(4) . . ?
C4B C5B C6B 121.3(4) . . ?
C7B C6B C5B 122.3(4) . . ?
C7B C6B N4B 118.7(4) . . ?
C5B C6B N4B 118.9(4) . . ?
C6B C7B C2B 118.8(4) . . ?
C9B C8B C10B 112.0(4) . . ?
C9B C8B C4B 109.4(4) . . ?
C10B C8B C4B 111.6(4) . . ?
C9B C8B C11B 106.6(4) . . ?
C10B C8B C11B 106.0(4) . . ?
C4B C8B C11B 111.0(4) . . ?
N2B C13B C14B 121.6(4) . . ?
N2B C13B C12B 115.0(4) . . ?
C14B C13B C12B 123.3(4) . . ?
N1B C12B C13B 109.9(3) . . ?
C13B C14B C15B 118.5(4) . . ?
C16B C15B C14B 119.9(5) . . ?
C15B C16B C17B 119.2(5) . . ?
N2B C17B C16B 121.4(4) . . ?
N1B C18B C19B 109.1(3) . . ?
N3B C19B C20B 122.7(4) . . ?
N3B C19B C18B 116.0(4) . . ?
C20B C19B C18B 121.3(4) . . ?
C21B C20B C19B 119.7(4) . . ?
C20B C21B C22B 118.9(4) . . ?
C27B C22B C21B 119.1(4) . . ?
C27B C22B C23B 119.3(4) . . ?
C21B C22B C23B 121.6(4) . . ?
C24B C23B C22B 117.7(5) . . ?
C23B C24B F1B 118.6(5) . . ?
C23B C24B C25B 123.7(4) . . ?
F1B C24B C25B 117.7(5) . . ?
C26B C25B C24B 119.4(4) . . ?
C25B C26B C27B 120.1(5) . . ?
N3B C27B C22B 120.7(4) . . ?
N3B C27B C26B 119.7(4) . . ?
C22B C27B C26B 119.6(4) . . ?
N5B C28B C29B 179.7(8) . . ?
N6 C30 C31 177.6(10) . . ?