Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_audit_creation_date &n= bsp; 2-04-01

# 1. SUBMISSION DETAILS

_publ_contact_author_name &nb= sp; # Name of author for correspondance
;
Smail TRIKI 
;
_publ_contact_author_address # Address of author for correspondance
;
UMR CNRS 6521, Universite. de Bretagne Occidentale, BP 809, 29285 Brest Cedex (France).
;
_publ_contact_author_phone '33298016146'
_publ_contact_author_fax &nbs= p; '33298017001'
_publ_contact_author_email triki@univ-brest.fr

_publ_requested_journal = ; 'ChemComm'
_publ_contact_letter
;
Please consider this CIF submission for publication as a new structure
paper in ChemComm. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter
;
_publ_requested_category &nbs= p; FM

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted = ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out &nbs= p; ?
_journal_date_proofs_in = ; ?
_journal_coeditor_name = ?
_journal_coeditor_code = ?
_journal_coeditor_notes
_journal_techeditor_code &nbs= p; ?
_journal_techeditor_notes
_journal_coden_ASTM &nb= sp; ?
_journal_name_full &nbs= p; ?
_journal_year &nb= sp; ?
_journal_volume &= nbsp; ?
_journal_issue &n= bsp; ?
_journal_page_first &nb= sp; ?
_journal_page_last &nbs= p; ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; Heptanuclear Hydroxo-Bridged Copper Cluster of the Dicubane-Like Type: Structural and Magnetic Characterisations of [Cu7(OH)6Cl2(pn)6(H2O)2](C(CN)3)4Cl2
;
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
'Smail TRIKI' #<--'Last name, first name'
; UMR CNRS 6521, Universite. de Bretagne 
Occidentale, BP 809, 29285 Brest Cedex (France).
;
'Franck Thetiot' #<--'Last name, first name'
;UMR CNRS 6521, Universite. de Bretagne 
Occidentale, BP 809, 29285 Brest Cedex (France).
;
'Jean SALA PALA' #<--'Last name, first name'
; UMR CNRS 6521, Universite. de Bretagne 
Occidentale, BP 809, 29285 Brest Cedex (France).
;
'Stephane GOLHEN' #<--'Last name, first name'
; UMR CNRS 6511, Universite. de Rennes 1,
35042 Rennes Cedex (France).
;
'Juan M. CLEMENTE ' #<--'Last name, first name'
;Instituto de Ciencia Molecular, Universidad
de Valencia, Dr. Moliner 50, 46100 Burjasot (Spain)
;
'Carlos J. GOMEZ-GARCIA' #<--'Last name, first name'
;Instituto de Ciencia Molecular, Universidad
de Valencia, Dr. Moliner 50, 46100 Burjasot (Spain)
;
'Eugenio CORONADO' #<--'Last name, first name'
;Instituto de Ciencia Molecular, Universidad
de Valencia, Dr. Moliner 50, 46100 Burjasot (Spain)
;

# 4. TEXT

_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
;
Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393.
Enraf-Nonius, Cad4-Express Operations Manual, Delft, 1994.
Fair, C.K. (1990). MolEN, An Interactive Intelligent System for Crystal 
Structure Analysis, User Manual, Enraf - Nonius, Delft, The Netherlands.
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;
# If more than one structure is reported, sections 5-10 should be filled in
# per structure. For each data set, replace the ? in the data_? line below
# by a unique identifier.


data_[Cu7(OH)6Cl2(pn)6(H2O)2](C(CN)3)4Cl2 

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common &= nbsp; ?
_chemical_formula_moiety &nbs= p; 'C34H70N24O8Cl4Cu7'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_sum &= nbsp; 'C34H70N24O8Cl4Cu7'
_chemical_formula_weight &nbs= p; 1529.68
_chemical_melting_point = ; ?
_chemical_compound_source &nb= sp; ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
Cl ? 0.132 0.159=20 International_Tables_Vol_IV_Table_2.3.1
Cu ? 0.263 1.266=20 International_Tables_Vol_IV_Table_2.3.1

# 6. CRYSTAL DATA

_symmetry_cell_setting = monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a &n= bsp; 24.8994(3)
_cell_length_b &n= bsp; 11.9801(2)
_cell_length_c &n= bsp; 21.4298(3)
_cell_angle_alpha = ; 90
_cell_angle_beta = 112.14(6) 
_cell_angle_gamma = ; 90
_cell_volume &nbs= p; 5920(2) 
_cell_formula_units_z &= nbsp; 4 
_cell_measurement_temperature 288
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_cell_special_details
_exptl_crystal_description prism
_exptl_crystal_colour &= nbsp; 'blue'
_exptl_crystal_size_max = ; 0.32
_exptl_crystal_size_mid = ; 0.22
_exptl_crystal_size_min = ; 0.22
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.72
_exptl_crystal_density_method 'none'
_exptl_crystal_F_000 &n= bsp; 3108
_exptl_absorpt_coefficient_mu 2.721
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?

# 7. EXPERIMENTAL DATA

_diffrn_special_details
; ?
;
_diffrn_ambient_temperature 288
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type = Mo-K\a
_diffrn_radiation_source &nbs= p; xray_tube
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type Kappa CCD
_diffrn_measurement_method \q/2\q
_diffrn_standards_number &nbs= p; 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% &nb= sp; 0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
_diffrn_reflns_number &= nbsp; 11930
_diffrn_reflns_av_R_equivalents 0.021
_diffrn_reflns_av_sigmaI/netI 0.250
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 32
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_theta_min &nbs= p; 2.5
_diffrn_reflns_theta_max &nbs= p; 27.49
_reflns_number_total &n= bsp; 6593
_reflns_number_gt = ; 3924
_reflns_threshold_expression >4.0\s(I)

_diffrn_measurement_device_type 'KappaCCD'
_diffrn_measurement_device '95mm CCD camera on \k-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator 'horizonally mounted graphite crystal'
_computing_data_collection 'Collect (Nonius BV, 1997-2000)'
_diffrn_measurement_method 'CCD'
_computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement LSFM_MolEN_(Fair,_1990)
_computing_molecular_graphics ORTEP
_computing_publication_material BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type = full
_refine_ls_weighting_scheme '4Fo^2^/(\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_hydrogen_treatment noref
_refine_ls_extinction_method none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_Flack ?
_refine_ls_number_reflns &nbs= p; 3924
_refine_ls_number_parameters =20 351
_refine_ls_number_restraints 10
_refine_ls_number_constraints 0
_refine_ls_abs_structure_details
; ?
;
_refine_ls_R_factor_all = ; 0.067
_refine_ls_R_factor_gt = 0.044
_refine_ls_wR_factor_all &nbs= p; 0.136
_refine_ls_wR_factor_ref &nbs= p; 0.065
_refine_ls_goodness_of_fit_all 3.788
_refine_ls_goodness_of_fit_ref 1.729
_refine_ls_shift/su_max = ; 0.202
_refine_ls_shift/esd_mean &nb= sp; 0.020
_refine_diff_density_max &nbs= p; 0.278
_refine_diff_density_min &nbs= p; -0.091


# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
CU1 0.2500 0.2500 0.5000 0.0201(3) 0.500 Uij ? ? Cu 
CU2 0.15501(2) 0.37777(4) 0.36187(2) 0.0236(2) 1.000 Uij ? ? Cu 
CU3 0.16756(2) 0.10496(4) 0.36235(2) 0.0244(2) 1.000 Uij ? ? Cu 
CU4 0.11352(2) 0.21127(5) 0.44902(2) 0.0250(2) 1.000 Uij ? ? Cu 
O1 0.1853(1) 0.3542(3) 0.4611(1) 0.025(1) 1.000 Uij ? ? O 
O2 0.1896(1) 0.1347(2) 0.4615(1) 0.023(1) 1.000 Uij ? ? O 
O3 0.1159(1) 0.2329(2) 0.3578(1) 0.022(1) 1.000 Uij ? ? O 
N1 0.1060(2) 0.4068(3) 0.2639(2) 0.034(2) 1.000 Uij ? ? N 
N2 0.1891(2) 0.5303(3) 0.3754(2) 0.035(2) 1.000 Uij ? ? N 
C1 0.1305(2) 0.4710(5) 0.2239(2) 0.046(2) 1.000 Uij ? ? C 
C2 0.1522(3) 0.5872(5) 0.2552(2) 0.044(3) 1.000 Uij ? ? C 
C3 0.2034(2) 0.5809(5) 0.3191(2) 0.045(2) 1.000 Uij ? ? C 
N3 0.1262(2) 0.0640(4) 0.2647(2) 0.031(2) 1.000 Uij ? ? N 
N4 0.2175(2) -0.0288(3) 0.3809(2) 0.035(2) 1.000 Uij ? ? N 
C4 0.1618(2) 0.0220(5) 0.2292(2) 0.044(2) 1.000 Uij ? ? C 
C5 0.1958(2) -0.0833(4) 0.2632(2) 0.043(2) 1.000 Uij ? ? C 
C6 0.2427(2) -0.0599(5) 0.3293(2) 0.046(2) 1.000 Uij ? ? C 
N5 0.0378(2) 0.2926(4) 0.4241(2) 0.040(2) 1.000 Uij ? ? N 
N6 0.1170(2) 0.1762(4) 0.5406(2) 0.035(2) 1.000 Uij ? ? N 
C7 0.0309(2) 0.3671(5) 0.4732(2) 0.052(3) 1.000 Uij ? ? C 
C8 0.0411(2) 0.3097(6) 0.5414(2) 0.056(3) 1.000 Uij ? ? C 
C9 0.1017(3) 0.2729(5) 0.5772(3) 0.055(3) 1.000 Uij ? ? C 
N7 0.1845(2) -0.0640(4) 0.5301(2) 0.047(2) 1.000 Uij ? ? N 
N8 0.1546(2) -0.4296(4) 0.5060(2) 0.051(2) 1.000 Uij ? ? N 
N9 0.0953(2) -0.2406(4) 0.6437(2) 0.060(3) 1.000 Uij ? ? N 
C10 0.1410(2) -0.2423(4) 0.5545(2) 0.035(2) 1.000 Uij ? ? C 
C11 0.1644(2) -0.1432(4) 0.5406(2) 0.035(2) 1.000 Uij ? ? C 
C12 0.1483(2) -0.3442(4) 0.5275(2) 0.034(2) 1.000 Uij ? ? C 
C13 0.1158(2) -0.2406(4) 0.6037(2) 0.038(2) 1.000 Uij ? ? C 
N10 -0.0481(2) -0.1437(5) 0.3010(3) 0.068(3) 1.000 Uij ? ? N 
N11 0.1411(2) -0.2183(4) 0.3829(3) 0.054(3) 1.000 Uij ? ? N 
N12 0.0208(2) -0.4913(4) 0.3366(2) 0.056(3) 1.000 Uij ? ? N 
C14 0.0364(2) -0.2799(5) 0.3433(2) 0.041(2) 1.000 Uij ? ? C 
C15 -0.0097(2) -0.2043(5) 0.3199(3) 0.047(3) 1.000 Uij ? ? C 
C16 0.0935(2) -0.2426(4) 0.3651(3) 0.041(2) 1.000 Uij ? ? C 
C17 0.0267(2) -0.3960(5) 0.3394(2) 0.041(2) 1.000 Uij ? ? C 
CL1 0.24306(5) 0.25950(9) 0.35591(6) 0.0341(5) 1.000 Uij ? ? Cl 
CL2 0.0000 0.1866(2) 0.2500 0.0386(9) 0.500 Uij ? ? Cl 
CL3 0.0000 0.0000 0.5000 0.096(1) 0.500 Uij ? ? Cl 
O4 0.0614(2) 0.0351(4) 0.3941(2) 0.061(2) 1.000 Uij ? ? O 
H01 0.1821 0.4163 0.4846 0.0507 1.000 Uiso ? ? H 
H02 0.1937 0.0765 0.4852 0.0507 1.000 Uiso ? ? H 
H03 0.0796 0.2273 0.3242 0.0507 1.000 Uiso ? ? H 
H04 0.0528 0.0031 0.4263 0.0507 1.000 Uiso ? ? H 
H05 0.0295 0.0496 0.3503 0.0507 1.000 Uiso ? ? H 
H1 0.0781 0.4514 0.2725 0.0448 1.000 Uiso calc N1 H 
H2 0.0871 0.3439 0.2373 0.0448 1.000 Uiso calc N1 H 
H3 0.2209 0.5806 0.3930 0.0435 1.000 Uiso calc N2 H 
H4 0.1582 0.5546 0.3872 0.0435 1.000 Uiso calc N2 H 
H5 0.1028 0.5205 0.1927 0.0559 1.000 Uiso calc C1 H 
H6 0.1487 0.4284 0.2008 0.0559 1.000 Uiso calc C1 H 
H7 0.1299 0.6522 0.2376 0.0613 1.000 Uiso calc C2 H 
H8 0.1455 0.5351 0.2184 0.0613 1.000 Uiso calc C1 H 
H9 0.2422 0.5959 0.3233 0.0589 1.000 Uiso calc C3 H 
H10 0.2012 0.5898 0.3627 0.0589 1.000 Uiso calc N2 H 
H11 0.0877 0.0638 0.2336 0.0432 1.000 Uiso calc N3 H 
H12 0.1301 0.0093 0.2994 0.0432 1.000 Uiso calc N3 H 
H13 0.1970 -0.0731 0.4001 0.0453 1.000 Uiso calc N4 H 
H14 0.2586 -0.0362 0.4067 0.0453 1.000 Uiso calc N4 H 
H15 0.1753 0.0787 0.2079 0.0537 1.000 Uiso calc C4 H 
H16 0.1427 -0.0344 0.1963 0.0537 1.000 Uiso calc C4 H 
H17 0.1849 -0.0294 0.2263 0.0549 1.000 Uiso calc C4 H 
H18 0.1836 -0.1542 0.2450 0.0549 1.000 Uiso calc C5 H 
H19 0.2385 -0.0763 0.3714 0.0567 1.000 Uiso calc C6 H 
H20 0.2824 -0.0542 0.3372 0.0567 1.000 Uiso calc C6 H 
H21 0.0140 0.2320 0.4264 0.0520 1.000 Uiso calc N5 H 
H22 0.0190 0.3343 0.3845 0.0520 1.000 Uiso calc N5 H 
H23 0.1515 0.2013 0.5764 0.0469 1.000 Uiso calc N6 H 
H24 0.1054 0.1072 0.5532 0.0469 1.000 Uiso calc N6 H 
H25 -0.0077 0.3675 0.4741 0.0605 1.000 Uiso calc C7 H 
H26 0.0420 0.4424 0.4709 0.0605 1.000 Uiso calc C7 H 
H27 0.0093 0.2924 0.5527 0.0643 1.000 Uiso calc C8 H 
H28 0.0322 0.3778 0.5142 0.0643 1.000 Uiso calc C7 H 
H29 0.1294 0.3076 0.6141 0.0658 1.000 Uiso calc C9 H 
H30 0.1125 0.1940 0.5772 0.0658 1.000 Uiso calc N6 H 

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
_atom_site_aniso_type_symbol
CU1 0.0182(3) 0.0194(3) 0.0229(3) -0.0014(3) 0.0042(2) -0.0006(3) Cu 
CU2 0.0252(2) 0.0228(2) 0.0228(2) -0.0001(2) 0.0064(2) 0.0023(2) Cu 
CU3 0.0250(2) 0.0241(2) 0.0239(2) 0.0013(2) 0.0071(2) -0.0038(2) Cu 
CU4 0.0219(2) 0.0315(3) 0.0228(2) 0.0017(2) 0.0097(1) -0.0002(2) Cu 
O1 0.028(1) 0.025(1) 0.022(1) 0.001(1) 0.0068(9) -0.003(1) O 
O2 0.025(1) 0.022(1) 0.021(1) -0.002(1) 0.0072(9) -0.000(1) O 
O3 0.020(1) 0.026(1) 0.020(1) -0.001(1) 0.0049(9) 0.001(1) O 
N1 0.039(2) 0.034(2) 0.030(2) -0.002(2) 0.009(1) 0.001(2) N 
N2 0.038(2) 0.028(2) 0.042(2) -0.008(2) 0.015(1) 0.004(2) N 
C1 0.066(3) 0.043(3) 0.033(2) -0.007(3) 0.024(2) 0.003(2) C 
C2 0.077(3) 0.034(2) 0.033(2) 0.003(3) 0.014(2) 0.006(2) C 
C3 0.054(3) 0.046(3) 0.037(2) -0.010(2) 0.022(2) 0.010(2) C 
N3 0.032(2) 0.040(2) 0.024(2) 0.006(2) 0.005(1) -0.006(2) N 
N4 0.031(2) 0.035(2) 0.040(2) 0.008(2) 0.016(1) -0.005(2) N 
C4 0.055(2) 0.042(3) 0.037(2) 0.007(2) 0.027(1) -0.005(2) C 
C5 0.058(3) 0.038(2) 0.036(2) 0.013(2) 0.015(2) -0.009(2) C 
C6 0.039(2) 0.054(3) 0.045(2) 0.015(2) 0.023(1) -0.006(2) C 
N5 0.030(2) 0.051(2) 0.042(2) 0.009(2) 0.013(1) -0.001(2) N 
N6 0.041(2) 0.048(2) 0.022(1) 0.001(2) 0.015(1) -0.000(2) N 
C7 0.053(2) 0.045(3) 0.059(2) 0.008(2) 0.033(2) -0.004(2) C 
C8 0.057(2) 0.062(3) 0.049(2) 0.017(3) 0.037(1) 0.007(2) C 
C9 0.066(3) 0.073(4) 0.035(2) 0.008(3) 0.022(2) -0.019(2) C 
N7 0.057(2) 0.031(2) 0.061(2) -0.012(2) 0.016(2) 0.006(2) N 
N8 0.062(2) 0.037(2) 0.056(2) 0.008(2) 0.023(2) -0.002(2) N 
N9 0.073(3) 0.055(3) 0.054(2) -0.012(2) 0.034(2) -0.009(2) N 
C10 0.039(2) 0.028(2) 0.039(2) -0.003(2) 0.012(2) 0.002(2) C 
C11 0.041(2) 0.030(2) 0.035(2) 0.000(2) 0.009(2) 0.001(2) C 
C12 0.036(2) 0.029(2) 0.037(2) -0.001(2) 0.010(2) 0.001(2) C 
C13 0.041(2) 0.034(2) 0.040(2) -0.004(2) 0.017(2) -0.002(2) C 
N10 0.069(3) 0.061(3) 0.074(3) 0.022(3) 0.019(2) 0.010(3) N 
N11 0.051(3) 0.048(3) 0.065(3) -0.010(2) 0.014(2) -0.005(2) N 
N12 0.070(3) 0.043(3) 0.058(2) -0.004(3) 0.021(2) 0.001(2) N 
C14 0.039(2) 0.042(3) 0.041(2) 0.001(2) 0.017(2) 0.003(2) C 
C15 0.045(3) 0.048(3) 0.047(2) 0.001(3) 0.019(2) -0.003(2) C 
C16 0.045(3) 0.035(3) 0.042(2) 0.005(2) 0.017(2) 0.001(2) C 
C17 0.039(2) 0.047(3) 0.037(2) 0.001(2) 0.014(2) -0.001(2) C 
CL1 0.0280(4) 0.0330(5) 0.0428(5) -0.0020(4) 0.0185(3) 0.0004(4)Cl 
CL2 0.0232(7) 0.067(1) 0.0372(8) 0.0000 -0.0011(6) 0.0000 Cl 
CL3 0.098(1) 0.086(2) 0.106(1) -0.055(1) 0.0665(8) -0.040(1) Cl 
O4 0.070(3) 0.059(2) 0.057(2) -0.024(2) 0.006(2) 0.009(2) O 

# 10. MOLECULAR GEOMETRY

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
CU1 O1 1.960(3) . . ?
CU1 O1 1.960(3) . 7_556 ?
CU1 O2 1.979(3) . . ?
CU1 O2 1.979(3) . 7_556 ?
CU1 H01 2.5522 . . ?
CU1 H01 2.5522 . 7_556 ?
CU1 H02 2.4605 . . ?
CU1 H02 2.4605 . 7_556 ?
CU2 O1 1.991(3) . . ?
CU2 O3 1.977(3) . . ?
CU2 N1 2.021(3) . . ?
CU2 N2 1.989(4) . . ?
CU2 H01 2.4997 . . ?
CU2 H03 2.5069 . . ?
CU3 O2 2.016(3) . . ?
CU3 O3 1.980(3) . . ?
CU3 N3 2.013(3) . . ?
CU3 N4 1.975(4) . . ?
CU3 H02 2.4855 . . ?
CU3 H03 2.5032 . . ?
CU4 O1 2.417(3) . . ?
CU4 O2 2.029(3) . . ?
CU4 O3 1.994(3) . . ?
CU4 N5 2.007(4) . . ?
CU4 N6 1.977(4) . . ?
CU4 O4 2.524(4) . . ?
CU4 H02 2.4550 . . ?
CU4 H03 2.4900 . . ?
O1 H01 0.9173 . . ?
O2 O3 2.572(3) . . ?
O2 H02 0.8459 . . ?
O3 H03 0.9210 . . ?
N1 C1 1.448(7) . . ?
N1 C2 2.488(7) . . ?
N2 C2 2.481(6) . . ?
N2 C3 1.509(7) . . ?
C1 C2 1.551(8) . . ?
C1 C3 2.528(6) . . ?
C2 C3 1.478(6) . . ?
N3 C4 1.459(7) . . ?
N3 C5 2.482(7) . . ?
N4 C5 2.461(6) . . ?
N4 C6 1.510(7) . . ?
C4 C5 1.540(7) . . ?
C4 C6 2.522(6) . . ?
C5 C6 1.485(6) . . ?
N5 C7 1.439(8) . . ?
N5 C8 2.492(7) . . ?
N6 C8 2.481(8) . . ?
N6 C9 1.525(8) . . ?
C7 C8 1.547(8) . . ?
C7 C9 2.526(7) . . ?
C8 C9 1.479(8) . . ?
N7 C10 2.537(7) . . ?
N7 C11 1.133(7) . . ?
N7 H02 1.9947 . . ?
N8 C10 2.548(7) . . ?
N8 C12 1.156(7) . . ?
N8 H01 2.0803 . ._545 ?
N9 C10 2.565(9) . . ?
N9 C13 1.149(9) . . ?
C10 C11 1.404(7) . . ?
C10 C12 1.392(7) . . ?
C10 C13 1.416(9) . . ?
C11 C12 2.440(7) . . ?
C11 C13 2.428(8) . . ?
C12 C13 2.421(8) . . ?
N10 C14 2.544(8) . . ?
N10 C15 1.145(8) . . ?
N11 C14 2.528(7) . . ?
N11 C16 1.139(8) . . ?
N12 C14 2.558(7) . . ?
N12 C17 1.149(7) . . ?
C14 C15 1.399(8) . . ?
C14 C16 1.391(8) . . ?
C14 C17 1.410(8) . . ?
C15 C16 2.424(8) . . ?
C15 C17 2.447(8) . . ?
C16 C17 2.400(7) . . ?
CL2 H03 2.0783 . . ?
CL2 H03 2.0783 . 2_555 ?
CL2 H05 2.5807 . . ?
CL2 H05 2.5807 . 2_555 ?
CL3 H04 2.4070 . . ?
CL3 H04 2.4070 . 3_556 ?
O4 H04 0.8825 . . ?
O4 H05 0.9911 . . ?
H04 H05 1.6088 . . ?

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
? ? ? ? ? ?

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
O1 CU1 O1 180.00 . . 7_556 ?
O1 CU1 O2 83.9(1) . . . ?
O1 CU1 O2 96.1(1) . . 7_556 ?
O1 CU1 H01 18.02 . . . ?
O1 CU1 H01 161.98 . . 7_556 ?
O1 CU1 H02 98.40 . . . ?
O1 CU1 H02 81.60 . . 7_556 ?
O1 CU1 O2 96.1(1) . 7_556 . ?
O1 CU1 O2 83.9(1) . 7_556 7_556 ?
O1 CU1 H01 161.98 . 7_556 . ?
O1 CU1 H01 18.02 . 7_556 7_556 ?
O1 CU1 H02 81.60 . 7_556 . ?
O1 CU1 H02 98.40 . 7_556 7_556 ?
O2 CU1 O2 180.00 . . 7_556 ?
O2 CU1 H01 97.38 . . . ?
O2 CU1 H01 82.62 . . 7_556 ?
O2 CU1 H02 18.14 . . . ?
O2 CU1 H02 161.86 . . 7_556 ?
O2 CU1 H01 82.62 . 7_556 . ?
O2 CU1 H01 97.38 . 7_556 7_556 ?
O2 CU1 H02 161.86 . 7_556 . ?
O2 CU1 H02 18.14 . 7_556 7_556 ?
H01 CU1 H01 180.00 . . 7_556 ?
H01 CU1 H02 108.99 . . . =20 ?
H01 CU1 H02 71.01 . . 7_556 ?
H01 CU1 H02 71.01 . 7_556 . ?
H01 CU1 H02 108.99 . 7_556 7_556 ?
H02 CU1 H02 180.00 . . 7_556 ?
O1 CU2 O3 84.5(1) . . . ?
O1 CU2 N1 166.2(2) . . . =20 ?
O1 CU2 N2 90.3(1) . . . ?
O1 CU2 H01 19.70 . . . ?
O1 CU2 H03 100.24 . . . ?
O3 CU2 N1 90.6(1) . . . ?
O3 CU2 N2 171.6(2) . . . =20 ?
O3 CU2 H01 98.13 . . . ?
O3 CU2 H03 19.48 . . . ?
N1 CU2 N2 92.9(2) . . . ?
N1 CU2 H01 151.51 . . . ?
N1 CU2 H03 72.79 . . . ?
N2 CU2 H01 75.28 . . . ?
N2 CU2 H03 159.07 . . . ?
H01 CU2 H03 110.10 . . . =20 ?
O2 CU3 O3 80.1(1) . . . ?
O2 CU3 N3 165.4(2) . . . =20 ?
O2 CU3 N4 91.8(1) . . . ?
O2 CU3 H02 18.09 . . . ?
O2 CU3 H03 95.58 . . . ?
O3 CU3 N3 94.0(1) . . . ?
O3 CU3 N4 170.5(2) . . . =20 ?
O3 CU3 H02 93.68 . . . ?
O3 CU3 H03 19.60 . . . ?
N3 CU3 N4 92.8(2) . . . ?
N3 CU3 H02 153.41 . . . ?
N3 CU3 H03 76.21 . . . ?
N4 CU3 H02 77.38 . . . ?
N4 CU3 H03 161.46 . . . ?
H02 CU3 H03 105.88 . . . =20 ?
O1 CU4 O2 72.0(1) . . . ?
O1 CU4 O3 73.7(1) . . . ?
O1 CU4 N5 105.4(2) . . . =20 ?
O1 CU4 N6 106.9(1) . . . =20 ?
O1 CU4 O4 150.7(1) . . . =20 ?
O1 CU4 H02 87.27 . . . ?
O1 CU4 H03 89.90 . . . ?
O2 CU4 O3 79.5(1) . . . ?
O2 CU4 N5 172.2(2) . . . =20 ?
O2 CU4 N6 94.8(1) . . . ?
O2 CU4 O4 88.5(1) . . . ?
O2 CU4 H02 18.85 . . . ?
O2 CU4 H03 95.65 . . . ?
O3 CU4 N5 92.8(2) . . . ?
O3 CU4 N6 173.8(2) . . . =20 ?
O3 CU4 O4 81.5(1) . . . ?
O3 CU4 H02 94.24 . . . ?
O3 CU4 H03 20.06 . . . ?
N5 CU4 N6 93.0(2) . . . ?
N5 CU4 O4 90.9(2) . . . ?
N5 CU4 H02 166.81 . . . ?
N5 CU4 H03 76.86 . . . ?
N6 CU4 O4 96.2(2) . . . ?
N6 CU4 H02 79.66 . . . ?
N6 CU4 H03 162.37 . . . ?
O4 CU4 H02 79.11 . . . ?
O4 CU4 H03 69.96 . . . ?
H02 CU4 H03 107.23 . . . =20 ?
CU1 O1 CU2 117.6(2) . . . ?
CU1 O1 CU4 92.9(1) . . . =20 ?
CU1 O1 H01 120.63 . . . ?
CU2 O1 CU4 91.10(9) . . . ?
CU2 O1 H01 113.30 . . . ?
CU4 O1 H01 114.87 . . . ?
CU1 O2 CU3 115.1(2) . . . ?
CU1 O2 CU4 105.3(1) . . . ?
CU1 O2 O3 102.9(1) . . . =20 ?
CU1 O2 H02 115.11 . . . ?
CU3 O2 CU4 94.11(9) . . . ?
CU3 O2 O3 49.33(9) . . . =20 ?
CU3 O2 H02 114.20 . . . ?
CU4 O2 O3 49.67(9) . . . =20 ?
CU4 O2 H02 110.35 . . . ?
O3 O2 H02 141.36 . . . ?
CU2 O3 CU3 112.1(1) . . . ?
CU2 O3 CU4 105.5(1) . . . ?
CU2 O3 O2 100.6(1) . . . =20 ?
CU2 O3 H03 114.83 . . . ?
CU3 O3 CU4 96.3(1) . . . =20 ?
CU3 O3 O2 50.55(9) . . . =20 ?
CU3 O3 H03 114.24 . . . ?
CU4 O3 O2 50.86(9) . . . =20 ?
CU4 O3 H03 111.97 . . . ?
O2 O3 H03 144.33 . . . ?
CU2 N1 C1 118.9(3) . . . =20 ?
CU2 N1 C2 96.5(2) . . . ?
C1 N1 C2 35.3(3) . . . ?
CU2 N2 C2 97.5(2) . . . ?
CU2 N2 C3 118.0(3) . . . =20 ?
C2 N2 C3 33.4(2) . . . ?
N1 C1 C2 112.1(4) . . . ?
N1 C1 C3 97.6(3) . . . ?
C2 C1 C3 32.5(2) . . . ?
N1 C2 N2 71.6(2) . . . ?
N1 C2 C1 32.6(3) . . . ?
N1 C2 C3 98.5(3) . . . ?
N2 C2 C1 97.8(3) . . . ?
N2 C2 C3 34.2(3) . . . ?
C1 C2 C3 113.1(4) . . . ?
N2 C3 C1 97.0(3) . . . ?
N2 C3 C2 112.4(5) . . . ?
C1 C3 C2 34.4(3) . . . ?
CU3 N3 C4 116.9(3) . . . =20 ?
CU3 N3 C5 95.8(2) . . . ?
C4 N3 C5 35.2(3) . . . ?
CU3 N4 C5 97.5(2) . . . ?
CU3 N4 C6 117.2(3) . . . =20 ?
C5 N4 C6 34.4(2) . . . ?
N3 C4 C5 111.7(4) . . . ?
N3 C4 C6 98.0(3) . . . ?
C5 C4 C6 32.8(2) . . . ?
N3 C5 N4 71.5(2) . . . ?
N3 C5 C4 33.1(3) . . . ?
N3 C5 C6 98.9(4) . . . ?
N4 C5 C4 97.9(3) . . . ?
N4 C5 C6 35.1(3) . . . ?
C4 C5 C6 113.0(4) . . . ?
N4 C6 C4 96.2(3) . . . ?
N4 C6 C5 110.5(4) . . . ?
C4 C6 C5 34.2(3) . . . ?
CU4 N5 C7 117.8(3) . . . =20 ?
CU4 N5 C8 95.8(2) . . . ?
C7 N5 C8 34.8(3) . . . ?
CU4 N6 C8 97.0(2) . . . ?
CU4 N6 C9 115.0(3) . . . =20 ?
C8 N6 C9 33.7(2) . . . ?
N5 C7 C8 113.1(5) . . . ?
N5 C7 C9 97.6(3) . . . ?
C8 C7 C9 32.6(3) . . . ?
N5 C8 N6 71.1(2) . . . ?
N5 C8 C7 32.1(3) . . . ?
N5 C8 C9 97.9(4) . . . ?
N6 C8 C7 97.7(4) . . . ?
N6 C8 C9 34.9(3) . . . ?
C7 C8 C9 113.2(5) . . . ?
N6 C9 C7 96.5(3) . . . ?
N6 C9 C8 111.4(4) . . . ?
C7 C9 C8 34.3(3) . . . ?
C10 N7 C11 0.8(3) . . . ?
C10 N7 H02 161.00 . . . ?
C11 N7 H02 160.25 . . . ?
C10 N8 C12 0.6(3) . . . ?
C10 N8 H01 167.71 . . ._545 ?
C12 N8 H01 168.12 . . ._545 ?
C10 N9 C13 0.4(3) . . . ?
N7 C10 N8 121.7(3) . . . =20 ?
N7 C10 N9 119.3(3) . . . =20 ?
N7 C10 C11 0.7(2) . . . ?
N7 C10 C12 121.3(4) . . . ?
N7 C10 C13 119.0(3) . . . ?
N8 C10 N9 118.4(3) . . . =20 ?
N8 C10 C11 121.9(4) . . . ?
N8 C10 C12 0.5(2) . . . ?
N8 C10 C13 118.7(4) . . . ?
N9 C10 C11 119.2(4) . . . ?
N9 C10 C12 118.7(4) . . . ?
N9 C10 C13 0.3(2) . . . ?
C11 C10 C12 121.6(6) . . . ?
C11 C10 C13 118.9(5) . . . ?
C12 C10 C13 119.1(5) . . . ?
N7 C11 C10 178.5(5) . . . ?
N7 C11 C12 150.4(5) . . . ?
N7 C11 C13 149.5(5) . . . ?
C10 C11 C12 29.1(3) . . . ?
C10 C11 C13 30.7(3) . . . ?
C12 C11 C13 59.6(2) . . . ?
N8 C12 C10 178.9(5) . . . ?
N8 C12 C11 151.3(5) . . . ?
N8 C12 C13 148.4(5) . . . ?
C10 C12 C11 29.4(3) . . . ?
C10 C12 C13 30.7(3) . . . ?
C11 C12 C13 59.9(2) . . . ?
N9 C13 C10 179.2(5) . . . ?
N9 C13 C11 150.3(4) . . . ?
N9 C13 C12 149.1(4) . . . ?
C10 C13 C11 30.4(3) . . . ?
C10 C13 C12 30.2(3) . . . ?
C11 C13 C12 60.4(2) . . . ?
C14 N10 C15 0.6(4) . . . =20 ?
C14 N11 C16 2.2(3) . . . =20 ?
C14 N12 C17 1.3(3) . . . =20 ?
N10 C14 N11 122.8(3) . . . ?
N10 C14 N12 121.8(3) . . . ?
N10 C14 C15 0.5(3) . . . =20 ?
N10 C14 C16 121.1(4) . . . ?
N10 C14 C17 120.7(4) . . . ?
N11 C14 N12 115.1(3) . . . ?
N11 C14 C15 122.4(4) . . . ?
N11 C14 C16 1.8(3) . . . =20 ?
N11 C14 C17 116.1(4) . . . ?
N12 C14 C15 122.2(4) . . . ?
N12 C14 C16 116.9(4) . . . ?
N12 C14 C17 1.1(3) . . . =20 ?
C15 C14 C16 120.6(5) . . . ?
C15 C14 C17 121.2(5) . . . ?
C16 C14 C17 117.9(5) . . . ?
N10 C15 C14 178.9(7) . . . ?
N10 C15 C16 151.4(5) . . . ?
N10 C15 C17 149.5(5) . . . ?
C14 C15 C16 29.6(3) . . . ?
C14 C15 C17 29.5(3) . . . ?
C16 C15 C17 59.0(2) . . . ?
N11 C16 C14 176.0(6) . . . ?
N11 C16 C15 154.1(5) . . . ?
N11 C16 C17 144.8(5) . . . ?
C14 C16 C15 29.8(3) . . . ?
C14 C16 C17 31.3(3) . . . ?
C15 C16 C17 61.0(2) . . . ?
N12 C17 C14 177.6(6) . . . ?
N12 C17 C15 153.0(4) . . . ?
N12 C17 C16 146.8(5) . . . ?
C14 C17 C15 29.3(3) . . . ?
C14 C17 C16 30.8(3) . . . ?
C15 C17 C16 60.0(2) . . . ?
H03 CL2 H03 152.81 . . 2_555 ?
H03 CL2 H05 67.81 . . . ?
H03 CL2 H05 132.58 . . 2_555 ?
H03 CL2 H05 132.58 . 2_555 . ?
H03 CL2 H05 67.81 . 2_555 2_555 ?
H05 CL2 H05 101.02 . . 2_555 ?
H04 CL3 H04 180.00 . . 3_556 ?
CU4 O4 H04 103.44 . . . ?
CU4 O4 H05 112.57 . . . ?
H04 O4 H05 118.22 . . . ?
CU1 H01 CU2 83.97 . . . ?
CU1 H01 O1 41.36 . . . ?
CU1 H01 N8 157.16 . . ._565 ?
CU2 H01 O1 47.00 . . . ?
CU2 H01 N8 114.53 . . ._565 ?
O1 H01 N8 160.64 . . ._565 ?
CU1 H02 CU3 85.96 . . . ?
CU1 H02 CU4 80.85 . . . ?
CU1 H02 O2 46.75 . . . ?
CU1 H02 N7 144.51 . . . ?
CU3 H02 CU4 73.64 . . . ?
CU3 H02 O2 47.71 . . . ?
CU3 H02 N7 126.55 . . . ?
CU4 H02 O2 50.80 . . . ?
CU4 H02 N7 118.65 . . . ?
O2 H02 N7 167.29 . . . ?
CU2 H03 CU3 81.88 . . . ?
CU2 H03 CU4 78.47 . . . ?
CU2 H03 O3 45.69 . . . ?
CU2 H03 CL2 142.92 . . . =20 ?
CU3 H03 CU4 72.74 . . . ?
CU3 H03 O3 46.16 . . . ?
CU3 H03 CL2 125.23 . . . =20 ?
CU4 H03 O3 47.97 . . . ?
CU4 H03 CL2 130.05 . . . =20 ?
O3 H03 CL2 170.54 . . . ?
CL3 H04 O4 150.73 . . . ?
CL3 H04 H05 126.27 . . . =20 ?
O4 H04 H05 32.87 . . . ?
CL2 H05 O4 140.84 . . . ?
CL2 H05 H04 160.72 . . . =20 ?
O4 H05 H04 28.90 . . . ?
#=3D=3D=3DEND