# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- 27augam.cif'

#------------------------------------------------------------------
_audit_creation_date             2011-06-14
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
#------------------------------------------------------------------

# SUBMISSION DETAILS

_publ_contact_author             
; Rabindranath Mukherjee
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
INDIA
;

_publ_contact_author_email       rnm@iitk.ac.in
_publ_contact_author_fax         '+91 (512) 2597437'
_publ_contact_author_phone       '+91 (512) 2597437'

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Unprecedented Body-Centered Anti-Prismatic Carboxylato-/Hydroxo-Bridged
Heptacopper(II) Cluster. Structure, Magnetism, and Density Functional Study
;

loop_
_publ_author_name
_publ_author_address

'Himanshu Arora'
; Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
INDIA
;
'Joan Cano'
; Instituto de Ciencia Molecular (ICMol),
Universidad de Val ncia,
Pol gono de la Coma,
s/n, 46980-Paterna (Val ncia), Spain
;
'Francesc Lloret'
; Instituto de Ciencia Molecular (ICMol),
Universidad de Val ncia,
Pol gono de la Coma,
s/n, 46980-Paterna (Val ncia), Spain
;
'Rabindranath Mukherjee'
; Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
INDIA
;
_publ_contact_author_name        'Rabindranath Mukherjee'

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

data_27augam
_database_code_depnum_ccdc_archive 'CCDC 807137'
#TrackingRef '- 27augam.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H82 Cl4 Cu7 N10 O40'
_chemical_formula_sum            'C58 H82 Cl4 Cu7 N10 O40'
_chemical_formula_weight         2145.92

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7503(9)
_cell_length_b                   21.2623(13)
_cell_length_c                   15.0633(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9920(10)
_cell_angle_gamma                90.00
_cell_volume                     3991.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      28.34

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2182
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26476
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         28.34
_reflns_number_total             9894
_reflns_number_gt                5125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WingX publication routine (Farrugia, 1999)'

_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^)+(0.0788P)^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         9894
_refine_ls_number_parameters     579
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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 0.00615(6) 0.94116(3) 0.18803(6) 0.0208(2) Uani 1 1 d . . .
Cu3 Cu -0.17594(6) 1.04860(3) 0.07290(6) 0.0224(2) Uani 1 1 d . . .
Cu2 Cu 0.25712(6) 1.03984(3) 0.25500(6) 0.0216(2) Uani 1 1 d . . .
Cu4 Cu 0.0000 1.0000 0.0000 0.0206(3) Uani 1 2 d S . .
Cl1 Cl 0.79800(15) 0.79967(8) 0.45802(14) 0.0343(4) Uani 1 1 d . . .
Cl2 Cl 0.34606(17) 0.81214(10) 0.76662(18) 0.0509(6) Uani 1 1 d D . .
O1 O 0.2751(4) 0.9907(2) 0.4291(3) 0.0298(11) Uani 1 1 d . . .
O2 O 0.1730(3) 0.96687(19) 0.2725(3) 0.0212(10) Uani 1 1 d . . .
O3 O 0.0237(3) 0.91754(19) 0.0643(3) 0.0207(10) Uani 1 1 d . . .
O4 O 0.1491(4) 0.8785(2) 0.0224(3) 0.0257(11) Uani 1 1 d . . .
O5 O -0.1459(4) 1.1179(2) 0.1671(4) 0.0329(13) Uani 1 1 d . . .
H5 H -0.0900 1.1368 0.1725 0.049 Uiso 1 1 calc R . .
O6 O -0.3296(3) 1.0645(2) 0.0114(4) 0.0283(11) Uani 1 1 d . . .
O7 O -0.2188(3) 0.96069(19) 0.0415(3) 0.0224(10) Uani 1 1 d . . .
O8 O 0.1888(3) 1.0321(2) 0.0927(3) 0.0256(10) Uani 1 1 d . . .
O9 O 0.1341(3) 1.09280(18) 0.2407(3) 0.0255(11) Uani 1 1 d . . .
O10 O 0.0359(4) 1.1773(2) 0.2275(4) 0.0352(13) Uani 1 1 d . . .
O11 O -0.0253(3) 1.02275(19) 0.1159(3) 0.0186(9) Uani 1 1 d . . .
O12 O 0.7281(4) 0.8016(2) 0.3551(4) 0.0396(13) Uani 1 1 d . . .
O13 O 0.9069(5) 0.7972(3) 0.4717(5) 0.070(2) Uani 1 1 d . . .
O14 O 0.7818(4) 0.8554(2) 0.5041(4) 0.0434(14) Uani 1 1 d . . .
O15 O 0.7723(4) 0.7453(2) 0.5004(4) 0.0422(14) Uani 1 1 d . . .
O16 O 0.2857(8) 0.7762(5) 0.8015(8) 0.144(5) Uani 1 1 d . A .
N1 N -0.0529(4) 0.9714(2) 0.2810(4) 0.0244(13) Uani 1 1 d . . .
N2 N 0.0287(4) 0.8520(2) 0.2413(4) 0.0214(12) Uani 1 1 d . . .
N3 N -0.4765(5) 1.1243(3) -0.0611(5) 0.0400(17) Uani 1 1 d . . .
N4 N 0.3745(4) 0.9778(2) 0.2758(4) 0.0221(12) Uani 1 1 d . . .
N5 N 0.3517(4) 1.1154(2) 0.2685(4) 0.0219(12) Uani 1 1 d . . .
C1 C -0.0231(5) 1.0256(3) 0.3318(5) 0.0257(15) Uani 1 1 d . . .
H1 H 0.0341 1.0492 0.3287 0.031 Uiso 1 1 calc R . .
C2 C -0.0723(6) 1.0479(3) 0.3873(5) 0.0315(17) Uani 1 1 d . . .
H2 H -0.0488 1.0860 0.4228 0.038 Uiso 1 1 calc R . .
C3 C -0.1563(6) 1.0148(4) 0.3919(5) 0.0342(18) Uani 1 1 d . . .
H3 H -0.1926 1.0304 0.4288 0.041 Uiso 1 1 calc R . .
C4 C -0.1872(5) 0.9576(3) 0.3411(5) 0.0323(17) Uani 1 1 d . . .
H4 H -0.2432 0.9330 0.3443 0.039 Uiso 1 1 calc R . .
C5 C -0.1332(5) 0.9382(3) 0.2862(5) 0.0239(15) Uani 1 1 d . . .
C6 C -0.1520(5) 0.8743(3) 0.2388(5) 0.0278(16) Uani 1 1 d . . .
H6A H -0.1739 0.8789 0.1675 0.033 Uiso 1 1 calc R . .
H6B H -0.2105 0.8526 0.2485 0.033 Uiso 1 1 calc R . .
C7 C -0.0491(5) 0.8355(3) 0.2842(5) 0.0271(16) Uani 1 1 d . . .
H7A H -0.0145 0.8429 0.3558 0.033 Uiso 1 1 calc R . .
H7B H -0.0672 0.7903 0.2733 0.033 Uiso 1 1 calc R . .
C8 C 0.1404(5) 0.8422(3) 0.3184(5) 0.0277(16) Uani 1 1 d . . .
H8A H 0.1904 0.8407 0.2866 0.033 Uiso 1 1 calc R . .
H8B H 0.1439 0.8010 0.3502 0.033 Uiso 1 1 calc R . .
C9 C 0.1780(5) 0.8938(3) 0.3977(5) 0.0278(16) Uani 1 1 d . . .
H9A H 0.1189 0.9030 0.4168 0.033 Uiso 1 1 calc R . .
H9B H 0.2390 0.8773 0.4563 0.033 Uiso 1 1 calc R . .
C10 C 0.2127(5) 0.9555(3) 0.3669(5) 0.0271(16) Uani 1 1 d . . .
C11 C 0.0075(6) 0.8063(3) 0.1570(5) 0.0296(16) Uani 1 1 d . . .
H11A H 0.0116 0.7630 0.1823 0.036 Uiso 1 1 calc R . .
H11B H -0.0669 0.8130 0.1072 0.036 Uiso 1 1 calc R . .
C12 C 0.0819(5) 0.8111(3) 0.1070(5) 0.0233(15) Uani 1 1 d . . .
H12A H 0.0612 0.7780 0.0559 0.028 Uiso 1 1 calc R . .
H12B H 0.1554 0.8011 0.1560 0.028 Uiso 1 1 calc R . .
C13 C 0.0863(5) 0.8730(3) 0.0595(5) 0.0230(15) Uani 1 1 d . . .
C14 C -0.3740(7) 1.1160(4) -0.0062(6) 0.040(2) Uani 1 1 d . . .
C15 C -0.5273(7) 1.1858(4) -0.0818(7) 0.061(3) Uani 1 1 d . . .
H15A H -0.5769 1.1884 -0.1513 0.092 Uiso 1 1 calc R . .
H15B H -0.4722 1.2185 -0.0665 0.092 Uiso 1 1 calc R . .
H15C H -0.5670 1.1922 -0.0417 0.092 Uiso 1 1 calc R . .
C16 C -0.5468(6) 1.0704(4) -0.1015(6) 0.049(2) Uani 1 1 d . . .
H16A H -0.5836 1.0745 -0.1729 0.074 Uiso 1 1 calc R . .
H16B H -0.6000 1.0688 -0.0742 0.074 Uiso 1 1 calc R . .
H16C H -0.5041 1.0317 -0.0847 0.074 Uiso 1 1 calc R . .
C17 C 0.3490(5) 0.9227(3) 0.2302(5) 0.0236(15) Uani 1 1 d . . .
H17 H 0.2806 0.9185 0.1766 0.028 Uiso 1 1 calc R . .
C18 C 0.4171(5) 0.8707(3) 0.2567(5) 0.0293(16) Uani 1 1 d . . .
H18 H 0.3959 0.8316 0.2234 0.035 Uiso 1 1 calc R . .
C19 C 0.5165(6) 0.8787(3) 0.3334(5) 0.0344(18) Uani 1 1 d . . .
H19 H 0.5649 0.8443 0.3546 0.041 Uiso 1 1 calc R . .
C20 C 0.5464(5) 0.9359(3) 0.3794(5) 0.0308(17) Uani 1 1 d . . .
H20 H 0.6156 0.9414 0.4314 0.037 Uiso 1 1 calc R . .
C21 C 0.4742(5) 0.9854(3) 0.3490(5) 0.0237(15) Uani 1 1 d . . .
C22 C 0.4974(5) 1.0504(3) 0.3929(5) 0.0285(16) Uani 1 1 d . . .
H22A H 0.5745 1.0537 0.4378 0.034 Uiso 1 1 calc R . .
H22B H 0.4555 1.0575 0.4317 0.034 Uiso 1 1 calc R . .
C23 C 0.4686(5) 1.1008(3) 0.3135(5) 0.0273(16) Uani 1 1 d . . .
H23A H 0.5095 1.1396 0.3424 0.033 Uiso 1 1 calc R . .
H23B H 0.4899 1.0860 0.2619 0.033 Uiso 1 1 calc R . .
C24 C 0.3318(5) 1.1594(3) 0.3382(5) 0.0248(15) Uani 1 1 d . . .
H24A H 0.3885 1.1920 0.3602 0.030 Uiso 1 1 calc R . .
H24B H 0.3387 1.1351 0.3966 0.030 Uiso 1 1 calc R . .
C25 C 0.2223(5) 1.1921(3) 0.2954(5) 0.0249(15) Uani 1 1 d . . .
H25A H 0.2168 1.2176 0.3481 0.030 Uiso 1 1 calc R . .
H25B H 0.2210 1.2217 0.2442 0.030 Uiso 1 1 calc R . .
C26 C 0.1241(6) 1.1518(3) 0.2517(5) 0.0271(16) Uani 1 1 d . . .
C27 C 0.3208(5) 1.1456(3) 0.1717(5) 0.0245(15) Uani 1 1 d . . .
H27A H 0.3685 1.1822 0.1807 0.029 Uiso 1 1 calc R . .
H27B H 0.2468 1.1620 0.1498 0.029 Uiso 1 1 calc R . .
C28 C 0.3242(5) 1.1058(3) 0.0909(5) 0.0266(16) Uani 1 1 d . . .
H28A H 0.3948 1.0845 0.1162 0.032 Uiso 1 1 calc R . .
H28B H 0.3205 1.1341 0.0374 0.032 Uiso 1 1 calc R . .
C29 C -0.2372(5) 0.9443(3) -0.0466(5) 0.0227(15) Uani 1 1 d . . .
O17A O 0.3629(9) 0.7821(4) 0.6912(8) 0.077(3) Uani 0.75 1 d P A 1
O18B O 0.4397(10) 0.8312(12) 0.8412(9) 0.138(8) Uani 0.65 1 d P A 1
O19B O 0.2641(14) 0.8559(8) 0.7260(12) 0.081(5) Uani 0.50 1 d P A 1
O17B O 0.304(2) 0.8277(12) 0.6648(5) 0.077(3) Uani 0.25 1 d PD A 2
O18A O 0.4519(7) 0.7864(9) 0.804(2) 0.102(11) Uani 0.35 1 d PD A 2
O19A O 0.3544(18) 0.8792(7) 0.7833(18) 0.095(6) Uani 0.50 1 d P A 2
O1W O 0.2474(16) 0.7421(8) 0.5095(14) 0.122(7) Uani 0.50 1 d P . .
O2W O -0.402(2) 1.2995(14) 0.046(3) 0.256(18) Uani 0.50 1 d P . .
H3S H -0.333(5) 1.150(3) 0.004(5) 0.016(18) Uiso 1 1 d . . .
H4S H -0.162(8) 1.132(4) 0.204(7) 0.07(4) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0195(4) 0.0211(4) 0.0199(4) -0.0007(3) 0.0064(3) 0.0001(3)
Cu3 0.0182(4) 0.0244(4) 0.0214(5) -0.0028(3) 0.0052(3) 0.0026(3)
Cu2 0.0183(4) 0.0215(4) 0.0217(5) -0.0001(3) 0.0051(3) -0.0017(3)
Cu4 0.0211(6) 0.0203(6) 0.0193(6) 0.0006(5) 0.0073(5) 0.0028(4)
Cl1 0.0385(10) 0.0377(10) 0.0303(10) 0.0076(8) 0.0182(9) 0.0103(8)
Cl2 0.0391(12) 0.0537(13) 0.0702(16) -0.0253(12) 0.0332(12) -0.0132(10)
O1 0.031(3) 0.025(2) 0.024(3) -0.006(2) 0.003(2) -0.007(2)
O2 0.017(2) 0.027(2) 0.019(2) 0.0034(19) 0.0072(19) 0.0009(18)
O3 0.020(2) 0.022(2) 0.020(2) -0.0028(19) 0.0081(19) 0.0036(18)
O4 0.025(3) 0.025(2) 0.026(3) 0.000(2) 0.010(2) 0.0028(19)
O5 0.031(3) 0.031(3) 0.036(3) -0.012(2) 0.014(3) 0.002(2)
O6 0.014(2) 0.026(3) 0.038(3) 0.001(2) 0.005(2) 0.0039(19)
O7 0.021(2) 0.022(2) 0.019(2) -0.0031(19) 0.0029(19) 0.0025(18)
O8 0.026(2) 0.027(2) 0.025(3) 0.000(2) 0.011(2) -0.0018(19)
O9 0.026(2) 0.016(2) 0.032(3) -0.006(2) 0.010(2) 0.0007(18)
O10 0.025(3) 0.022(3) 0.055(4) -0.005(2) 0.014(3) 0.004(2)
O11 0.010(2) 0.028(2) 0.018(2) 0.0024(18) 0.0055(18) 0.0000(17)
O12 0.047(3) 0.048(3) 0.019(3) 0.008(2) 0.009(2) 0.014(2)
O13 0.049(4) 0.114(6) 0.059(4) 0.028(4) 0.033(4) 0.032(4)
O14 0.062(4) 0.031(3) 0.036(3) 0.000(2) 0.020(3) 0.000(3)
O15 0.067(4) 0.026(3) 0.036(3) 0.005(2) 0.024(3) 0.004(3)
O16 0.170(9) 0.171(9) 0.161(10) -0.097(8) 0.139(8) -0.131(8)
N1 0.024(3) 0.025(3) 0.024(3) 0.002(2) 0.009(3) 0.002(2)
N2 0.021(3) 0.025(3) 0.018(3) -0.005(2) 0.007(2) -0.004(2)
N3 0.029(4) 0.050(4) 0.035(4) 0.009(3) 0.009(3) 0.025(3)
N4 0.012(3) 0.021(3) 0.027(3) 0.002(2) 0.003(2) 0.002(2)
N5 0.018(3) 0.023(3) 0.021(3) 0.001(2) 0.005(2) -0.007(2)
C1 0.032(4) 0.024(3) 0.020(4) 0.000(3) 0.009(3) -0.003(3)
C2 0.037(4) 0.032(4) 0.029(4) -0.005(3) 0.018(4) 0.003(3)
C3 0.030(4) 0.051(5) 0.025(4) 0.004(4) 0.014(3) 0.006(3)
C4 0.026(4) 0.038(4) 0.036(4) 0.013(4) 0.016(3) 0.003(3)
C5 0.023(3) 0.023(3) 0.025(4) 0.005(3) 0.010(3) -0.004(3)
C6 0.023(4) 0.036(4) 0.021(4) 0.002(3) 0.006(3) -0.003(3)
C7 0.033(4) 0.022(3) 0.025(4) 0.002(3) 0.011(3) -0.002(3)
C8 0.027(4) 0.024(3) 0.027(4) 0.011(3) 0.006(3) 0.001(3)
C9 0.020(3) 0.031(4) 0.023(4) 0.002(3) 0.000(3) -0.003(3)
C10 0.029(4) 0.030(4) 0.017(4) -0.005(3) 0.005(3) 0.000(3)
C11 0.034(4) 0.022(3) 0.029(4) -0.001(3) 0.010(3) -0.005(3)
C12 0.027(4) 0.019(3) 0.022(4) -0.005(3) 0.008(3) -0.001(3)
C13 0.013(3) 0.027(4) 0.016(3) -0.007(3) -0.007(3) 0.000(3)
C14 0.040(5) 0.048(5) 0.031(5) -0.002(4) 0.014(4) -0.001(4)
C15 0.057(6) 0.065(6) 0.069(7) 0.019(5) 0.033(5) 0.030(5)
C16 0.026(4) 0.075(6) 0.046(5) 0.011(5) 0.014(4) 0.010(4)
C17 0.015(3) 0.029(4) 0.023(4) 0.002(3) 0.005(3) 0.000(3)
C18 0.028(4) 0.029(4) 0.032(4) 0.000(3) 0.014(3) 0.004(3)
C19 0.029(4) 0.040(4) 0.033(5) 0.001(4) 0.013(4) 0.005(3)
C20 0.005(3) 0.049(4) 0.031(4) 0.007(3) 0.000(3) -0.002(3)
C21 0.012(3) 0.038(4) 0.018(4) 0.002(3) 0.003(3) -0.004(3)
C22 0.025(4) 0.030(4) 0.024(4) -0.005(3) 0.003(3) -0.008(3)
C23 0.023(4) 0.024(4) 0.031(4) 0.001(3) 0.009(3) 0.002(3)
C24 0.023(3) 0.027(4) 0.023(4) -0.008(3) 0.008(3) -0.007(3)
C25 0.026(4) 0.028(4) 0.020(4) -0.003(3) 0.008(3) -0.010(3)
C26 0.036(4) 0.027(4) 0.018(4) -0.001(3) 0.011(3) -0.004(3)
C27 0.029(4) 0.028(4) 0.019(4) 0.000(3) 0.012(3) -0.004(3)
C28 0.024(4) 0.024(3) 0.037(4) 0.003(3) 0.017(3) -0.003(3)
C29 0.013(3) 0.027(4) 0.023(4) 0.003(3) 0.003(3) -0.001(3)
O17A 0.105(8) 0.058(6) 0.106(8) -0.044(6) 0.083(7) -0.032(5)
O18B 0.056(9) 0.31(2) 0.053(8) -0.064(13) 0.031(7) -0.099(12)
O19B 0.091(12) 0.095(12) 0.083(12) 0.042(10) 0.060(10) 0.067(10)
O17B 0.105(8) 0.058(6) 0.106(8) -0.044(6) 0.083(7) -0.032(5)
O18A 0.12(2) 0.043(12) 0.21(4) 0.017(16) 0.14(3) 0.032(13)
O19A 0.101(14) 0.057(10) 0.17(2) 0.009(11) 0.094(15) 0.007(10)
O1W 0.167(19) 0.111(14) 0.116(16) 0.005(12) 0.088(15) 0.004(13)
O2W 0.13(2) 0.26(3) 0.28(4) -0.06(3) -0.02(2) 0.05(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O11 1.995(4) . ?
Cu1 N1 1.999(6) . ?
Cu1 N2 2.030(5) . ?
Cu1 O3 2.041(4) . ?
Cu1 O2 2.171(4) . ?
Cu3 O6 1.945(4) . ?
Cu3 O7 1.957(4) . ?
Cu3 O5 1.965(5) . ?
Cu3 O11 1.969(4) . ?
Cu3 O4 2.246(5) 3_575 ?
Cu2 O9 1.966(4) . ?
Cu2 N4 2.005(5) . ?
Cu2 O2 2.018(4) . ?
Cu2 N5 2.023(5) . ?
Cu2 O8 2.224(5) . ?
Cu4 O3 1.963(4) . ?
Cu4 O3 1.963(4) 3_575 ?
Cu4 O11 1.979(4) 3_575 ?
Cu4 O11 1.979(4) . ?
Cl1 O13 1.424(6) . ?
Cl1 O15 1.435(5) . ?
Cl1 O14 1.437(5) . ?
Cl1 O12 1.438(5) . ?
Cl2 O18B 1.365(11) . ?
Cl2 O16 1.385(8) . ?
Cl2 O19B 1.388(12) . ?
Cl2 O17A 1.405(9) . ?
Cl2 O18A 1.429(2) . ?
Cl2 O17B 1.431(2) . ?
Cl2 O19A 1.443(15) . ?
O1 C10 1.223(7) . ?
O2 C10 1.312(8) . ?
O3 C13 1.303(7) . ?
O4 C13 1.217(8) . ?
O4 Cu3 2.246(5) 3_575 ?
O5 H5 0.8400 . ?
O5 H4S 0.74(9) . ?
O6 C14 1.227(9) . ?
O7 C29 1.289(8) . ?
O8 C29 1.252(8) 3_575 ?
O9 C26 1.281(7) . ?
O10 C26 1.235(8) . ?
N1 C5 1.340(8) . ?
N1 C1 1.348(8) . ?
N2 C8 1.498(8) . ?
N2 C7 1.507(8) . ?
N2 C11 1.526(8) . ?
N3 C14 1.311(10) . ?
N3 C15 1.453(9) . ?
N3 C16 1.456(10) . ?
N4 C17 1.328(8) . ?
N4 C21 1.358(7) . ?
N5 C27 1.481(8) . ?
N5 C23 1.490(8) . ?
N5 C24 1.515(8) . ?
C1 C2 1.364(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.506(9) . ?
C6 C7 1.528(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.543(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.532(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.509(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H3S 0.88(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.507(9) . ?
C22 C23 1.529(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.496(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.500(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(8) 3_575 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O8 1.252(8) 3_575 ?
C29 C28 1.529(8) 3_575 ?

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
O11 Cu1 N1 92.48(19) . . ?
O11 Cu1 N2 171.40(19) . . ?
N1 Cu1 N2 93.6(2) . . ?
O11 Cu1 O3 78.37(17) . . ?
N1 Cu1 O3 163.52(19) . . ?
N2 Cu1 O3 94.24(19) . . ?
O11 Cu1 O2 91.88(15) . . ?
N1 Cu1 O2 98.61(19) . . ?
N2 Cu1 O2 93.22(18) . . ?
O3 Cu1 O2 95.40(17) . . ?
O6 Cu3 O7 83.98(18) . . ?
O6 Cu3 O5 93.9(2) . . ?
O7 Cu3 O5 147.2(2) . . ?
O6 Cu3 O11 170.10(19) . . ?
O7 Cu3 O11 88.88(17) . . ?
O5 Cu3 O11 95.8(2) . . ?
O6 Cu3 O4 90.82(18) . 3_575 ?
O7 Cu3 O4 128.20(18) . 3_575 ?
O5 Cu3 O4 84.4(2) . 3_575 ?
O11 Cu3 O4 88.21(17) . 3_575 ?
O9 Cu2 N4 173.1(2) . . ?
O9 Cu2 O2 86.59(17) . . ?
N4 Cu2 O2 86.67(19) . . ?
O9 Cu2 N5 92.5(2) . . ?
N4 Cu2 N5 93.8(2) . . ?
O2 Cu2 N5 167.8(2) . . ?
O9 Cu2 O8 88.69(18) . . ?
N4 Cu2 O8 93.5(2) . . ?
O2 Cu2 O8 95.03(17) . . ?
N5 Cu2 O8 97.11(19) . . ?
O3 Cu4 O3 180.00(11) . 3_575 ?
O3 Cu4 O11 99.35(17) . 3_575 ?
O3 Cu4 O11 80.65(17) 3_575 3_575 ?
O3 Cu4 O11 80.65(17) . . ?
O3 Cu4 O11 99.35(17) 3_575 . ?
O11 Cu4 O11 180.000(1) 3_575 . ?
O13 Cl1 O15 110.3(4) . . ?
O13 Cl1 O14 109.2(4) . . ?
O15 Cl1 O14 109.4(3) . . ?
O13 Cl1 O12 109.9(4) . . ?
O15 Cl1 O12 108.9(3) . . ?
O14 Cl1 O12 109.1(3) . . ?
O18B Cl2 O16 111.1(8) . . ?
O18B Cl2 O19B 118.1(13) . . ?
O16 Cl2 O19B 91.8(9) . . ?
O18B Cl2 O17A 112.3(8) . . ?
O16 Cl2 O17A 112.7(5) . . ?
O19B Cl2 O17A 109.2(8) . . ?
O18B Cl2 O18A 48.5(11) . . ?
O16 Cl2 O18A 108.1(11) . . ?
O19B Cl2 O18A 158.8(12) . . ?
O17A Cl2 O18A 70.1(11) . . ?
O18B Cl2 O17B 128.9(13) . . ?
O16 Cl2 O17B 119.8(12) . . ?
O19B Cl2 O17B 59.1(12) . . ?
O17A Cl2 O17B 50.9(11) . . ?
O18A Cl2 O17B 113.5(16) . . ?
O18B Cl2 O19A 65.5(11) . . ?
O16 Cl2 O19A 119.7(8) . . ?
O19B Cl2 O19A 53.5(9) . . ?
O17A Cl2 O19A 124.2(9) . . ?
O18A Cl2 O19A 108.4(12) . . ?
O17B Cl2 O19A 85.7(14) . . ?
C10 O2 Cu2 106.5(4) . . ?
C10 O2 Cu1 116.2(4) . . ?
Cu2 O2 Cu1 129.7(2) . . ?
C13 O3 Cu4 126.8(4) . . ?
C13 O3 Cu1 124.4(4) . . ?
Cu4 O3 Cu1 99.90(18) . . ?
C13 O4 Cu3 134.5(4) . 3_575 ?
Cu3 O5 H5 109.5 . . ?
Cu3 O5 H4S 144(8) . . ?
H5 O5 H4S 106.4 . . ?
C14 O6 Cu3 126.8(5) . . ?
C29 O7 Cu3 114.5(4) . . ?
C29 O8 Cu2 120.3(4) 3_575 . ?
C26 O9 Cu2 133.0(4) . . ?
Cu3 O11 Cu4 109.34(19) . . ?
Cu3 O11 Cu1 112.20(19) . . ?
Cu4 O11 Cu1 100.92(18) . . ?
C5 N1 C1 118.6(6) . . ?
C5 N1 Cu1 117.4(4) . . ?
C1 N1 Cu1 123.8(5) . . ?
C8 N2 C7 108.4(5) . . ?
C8 N2 C11 109.2(5) . . ?
C7 N2 C11 106.7(5) . . ?
C8 N2 Cu1 111.9(4) . . ?
C7 N2 Cu1 111.7(4) . . ?
C11 N2 Cu1 108.8(4) . . ?
C14 N3 C15 123.2(8) . . ?
C14 N3 C16 120.3(7) . . ?
C15 N3 C16 116.4(7) . . ?
C17 N4 C21 118.7(5) . . ?
C17 N4 Cu2 118.7(4) . . ?
C21 N4 Cu2 121.2(4) . . ?
C27 N5 C23 110.2(5) . . ?
C27 N5 C24 110.7(5) . . ?
C23 N5 C24 106.8(5) . . ?
C27 N5 Cu2 109.9(4) . . ?
C23 N5 Cu2 113.8(4) . . ?
C24 N5 Cu2 105.2(4) . . ?
N1 C1 C2 122.3(6) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 121.5(6) . . ?
C5 C6 C7 109.5(5) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C6 111.9(5) . . ?
N2 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 113.5(5) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 114.8(6) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
O1 C10 O2 123.6(6) . . ?
O1 C10 C9 119.9(6) . . ?
O2 C10 C9 116.5(5) . . ?
C12 C11 N2 116.2(5) . . ?
C12 C11 H11A 108.2 . . ?
N2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
N2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 117.7(5) . . ?
C11 C12 H12A 107.9 . . ?
C13 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
C13 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
O4 C13 O3 124.6(6) . . ?
O4 C13 C12 118.7(6) . . ?
O3 C13 C12 116.6(6) . . ?
O6 C14 N3 124.1(8) . . ?
O6 C14 H3S 118(4) . . ?
N3 C14 H3S 116(4) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 123.6(6) . . ?
N4 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C19 C18 C17 116.8(6) . . ?
C19 C18 H18 121.6 . . ?
C17 C18 H18 121.6 . . ?
C20 C19 C18 120.8(7) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N4 C21 C20 120.9(6) . . ?
N4 C21 C22 114.8(6) . . ?
C20 C21 C22 124.3(6) . . ?
C21 C22 C23 111.2(6) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 C22 112.0(5) . . ?
N5 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N5 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N5 C24 C25 115.0(5) . . ?
N5 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
N5 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 118.0(5) . . ?
C26 C25 H25A 107.8 . . ?
C24 C25 H25A 107.8 . . ?
C26 C25 H25B 107.8 . . ?
C24 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
O10 C26 O9 122.5(6) . . ?
O10 C26 C25 118.0(6) . . ?
O9 C26 C25 119.5(6) . . ?
N5 C27 C28 117.4(5) . . ?
N5 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
N5 C27 H27B 108.0 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 C29 117.4(6) . 3_575 ?
C27 C28 H28A 107.9 . . ?
C29 C28 H28A 107.9 3_575 . ?
C27 C28 H28B 107.9 . . ?
C29 C28 H28B 107.9 3_575 . ?
H28A C28 H28B 107.2 . . ?
O8 C29 O7 123.0(6) 3_575 . ?
O8 C29 C28 122.5(6) 3_575 3_575 ?
O7 C29 C28 114.5(6) . 3_575 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.191