# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_120315dm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H20 Cu I N4.50 O1.25'
_chemical_formula_weight         587.89

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.268(5)
_cell_length_b                   10.6462(18)
_cell_length_c                   18.295(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.641(3)
_cell_angle_gamma                90.00
_cell_volume                     4755.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1773
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      25.077

_exptl_crystal_description       plan
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12191
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4399
_reflns_number_gt                2905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0709P)^2^+4.1968P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4399
_refine_ls_number_parameters     322
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.005
_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
C1 C 0.9023(4) 1.1492(8) 0.3108(5) 0.060(3) Uani 1 1 d . . .
H1 H 0.9020 1.2144 0.3461 0.072 Uiso 1 1 calc R . .
C2 C 0.8584(4) 1.1431(8) 0.2406(5) 0.059(3) Uani 1 1 d . . .
H2 H 0.8290 1.2008 0.2306 0.071 Uiso 1 1 calc R . .
C3 C 0.8563(3) 1.0574(7) 0.1862(4) 0.0356(18) Uani 1 1 d . . .
C4 C 0.8995(5) 0.9772(12) 0.2074(7) 0.101(4) Uani 1 1 d U . .
H4 H 0.9013 0.9142 0.1717 0.122 Uiso 1 1 calc R . .
C5 C 0.9401(5) 0.9863(12) 0.2795(7) 0.100(4) Uani 1 1 d U . .
H5 H 0.9681 0.9244 0.2927 0.120 Uiso 1 1 calc R . .
C6 C 0.8095(3) 1.0427(6) 0.1104(4) 0.0293(16) Uani 1 1 d . . .
C7 C 0.7626(3) 1.1161(7) 0.0916(4) 0.0351(18) Uani 1 1 d . . .
H7 H 0.7610 1.1793 0.1274 0.042 Uiso 1 1 calc R . .
C8 C 0.7179(3) 1.0992(7) 0.0215(4) 0.0303(16) Uani 1 1 d . . .
C9 C 0.7208(3) 1.0068(7) -0.0302(4) 0.0332(17) Uani 1 1 d . . .
H9 H 0.6905 0.9939 -0.0779 0.040 Uiso 1 1 calc R . .
C10 C 0.7679(3) 0.9321(6) -0.0132(4) 0.0276(15) Uani 1 1 d . . .
C11 C 0.8116(3) 0.9502(6) 0.0571(4) 0.0299(16) Uani 1 1 d . . .
H11 H 0.8434 0.8994 0.0693 0.036 Uiso 1 1 calc R . .
C12 C 0.7688(3) 0.8362(6) -0.0699(4) 0.0297(16) Uani 1 1 d . . .
C13 C 0.7461(3) 0.7172(6) -0.1704(4) 0.0332(17) Uani 1 1 d . . .
C14 C 0.7188(4) 0.6561(7) -0.2423(5) 0.051(2) Uani 1 1 d . . .
H14 H 0.6821 0.6762 -0.2743 0.061 Uiso 1 1 calc R . .
C15 C 0.7483(5) 0.5643(8) -0.2644(5) 0.056(3) Uani 1 1 d . . .
H15 H 0.7313 0.5216 -0.3129 0.068 Uiso 1 1 calc R . .
C16 C 0.8019(5) 0.5338(8) -0.2173(6) 0.056(3) Uani 1 1 d . . .
H16 H 0.8203 0.4694 -0.2337 0.068 Uiso 1 1 calc R . .
C17 C 0.8286(4) 0.5950(8) -0.1477(5) 0.053(2) Uani 1 1 d . . .
H17 H 0.8654 0.5754 -0.1157 0.064 Uiso 1 1 calc R . .
C18 C 0.7990(4) 0.6878(6) -0.1260(5) 0.0383(19) Uani 1 1 d . . .
C19 C 0.6678(3) 1.1757(7) 0.0028(4) 0.0349(17) Uani 1 1 d . . .
C20 C 0.6629(4) 1.2693(10) 0.0484(5) 0.073(3) Uani 1 1 d . . .
H20 H 0.6925 1.2877 0.0961 0.088 Uiso 1 1 calc R . .
C21 C 0.6157(4) 1.3392(10) 0.0273(5) 0.079(4) Uani 1 1 d . . .
H21 H 0.6152 1.4065 0.0612 0.095 Uiso 1 1 calc R . .
C22 C 0.5786(4) 1.2380(12) -0.0816(7) 0.128(6) Uani 1 1 d . . .
H22 H 0.5497 1.2271 -0.1311 0.153 Uiso 1 1 calc R . .
C23 C 0.6245(5) 1.1633(12) -0.0656(7) 0.125(6) Uani 1 1 d . . .
H23 H 0.6256 1.1026 -0.1030 0.150 Uiso 1 1 calc R . .
C24 C 0.3760(10) 0.829(2) 0.6333(15) 0.118(11) Uani 0.50 1 d PD A 1
H24A H 0.3370 0.8217 0.6247 0.177 Uiso 0.50 1 calc PR A 1
H24B H 0.3892 0.7499 0.6198 0.177 Uiso 0.50 1 calc PR A 1
H24C H 0.3810 0.8967 0.6001 0.177 Uiso 0.50 1 calc PR A 1
C25 C 0.4300(16) 0.851(3) 0.6985(18) 0.126(12) Uani 0.50 1 d PDU B 2
H25A H 0.4202 0.7774 0.7226 0.188 Uiso 0.50 1 calc PR B 2
H25B H 0.4598 0.8293 0.6809 0.188 Uiso 0.50 1 calc PR B 2
H25C H 0.3980 0.8786 0.6533 0.188 Uiso 0.50 1 calc PR B 2
C26 C 0.448(3) 0.956(3) 0.758(2) 0.27(4) Uani 0.50 1 d PD B 2
Cu1 Cu 1.00348(4) 1.07277(9) 0.44029(5) 0.0429(3) Uani 1 1 d . . .
I1 I 1.04108(2) 0.83433(5) 0.46098(3) 0.0493(2) Uani 1 1 d . . .
N1 N 0.9442(3) 1.0738(7) 0.3332(4) 0.0453(17) Uani 1 1 d . . .
N2 N 0.5720(3) 1.3222(6) -0.0342(4) 0.0436(16) Uani 1 1 d . . .
N3 N 0.7272(3) 0.8094(5) -0.1351(3) 0.0331(15) Uani 1 1 d . . .
N4 N 0.8134(3) 0.7637(5) -0.0602(3) 0.0385(15) Uani 1 1 d . . .
N5 N 0.4592(13) 1.0596(19) 0.7852(14) 0.131(11) Uani 0.50 1 d PD B 2
O1 O 0.5000 1.0000 1.0000 0.29(4) Uani 0.50 2 d SP C 3
H1A H 0.4771 0.9469 1.0043 0.347 Uiso 0.25 1 d PR C 3
H1B H 0.4928 0.9807 0.9521 0.347 Uiso 0.25 1 d PR C 3
O2 O 0.4674(12) 1.010(3) 0.874(3) 0.30(3) Uani 0.50 1 d P D 1
H2A H 0.4807 1.0283 0.9227 0.363 Uiso 0.50 1 d PR D 1
H2B H 0.4580 0.9332 0.8649 0.363 Uiso 0.50 1 d PR D 1
O3 O 0.4064(9) 0.8585(19) 0.7148(14) 0.108(7) Uani 0.50 1 d PD A 1
H3 H 0.4349 0.8988 0.7170 0.163 Uiso 0.50 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.061(7) 0.057(6) 0.042(5) -0.016(4) -0.007(5) 0.014(5)
C2 0.054(6) 0.050(5) 0.051(5) -0.016(4) -0.007(5) 0.026(4)
C3 0.027(4) 0.044(5) 0.033(4) -0.003(3) 0.007(3) 0.006(3)
C4 0.078(7) 0.126(8) 0.074(6) -0.042(6) -0.003(5) 0.050(6)
C5 0.072(7) 0.120(7) 0.081(7) -0.035(6) -0.003(5) 0.046(6)
C6 0.027(4) 0.032(4) 0.028(4) 0.007(3) 0.009(3) 0.001(3)
C7 0.036(5) 0.037(4) 0.035(4) -0.008(3) 0.016(4) 0.000(3)
C8 0.032(4) 0.032(4) 0.029(4) -0.001(3) 0.014(3) -0.001(3)
C9 0.034(4) 0.037(4) 0.027(4) -0.001(3) 0.009(3) 0.003(3)
C10 0.026(4) 0.028(4) 0.030(4) 0.004(3) 0.012(3) 0.000(3)
C11 0.032(4) 0.026(4) 0.036(4) 0.000(3) 0.017(4) 0.002(3)
C12 0.033(4) 0.029(4) 0.027(4) -0.001(3) 0.011(3) -0.003(3)
C13 0.053(5) 0.029(4) 0.024(4) 0.003(3) 0.022(4) 0.002(4)
C14 0.075(7) 0.041(5) 0.038(5) 0.003(4) 0.022(5) 0.002(5)
C15 0.091(8) 0.043(5) 0.044(5) -0.014(4) 0.036(6) -0.006(5)
C16 0.081(8) 0.037(5) 0.070(6) -0.015(4) 0.049(6) -0.010(5)
C17 0.056(6) 0.043(5) 0.073(6) -0.010(5) 0.037(5) -0.003(4)
C18 0.054(6) 0.021(4) 0.051(5) -0.008(3) 0.031(4) -0.003(3)
C19 0.027(4) 0.039(4) 0.035(4) -0.004(3) 0.008(3) 0.003(3)
C20 0.057(7) 0.097(8) 0.036(5) -0.027(5) -0.017(4) 0.044(6)
C21 0.060(7) 0.107(8) 0.047(5) -0.038(5) -0.008(5) 0.042(6)
C22 0.046(7) 0.140(11) 0.127(10) -0.105(9) -0.051(7) 0.051(7)
C23 0.052(7) 0.155(12) 0.114(10) -0.102(9) -0.032(7) 0.054(8)
C24 0.059(17) 0.094(19) 0.20(3) 0.08(2) 0.04(2) 0.005(14)
C25 0.129(15) 0.125(15) 0.120(15) -0.001(9) 0.042(10) -0.002(10)
C26 0.23(6) 0.46(10) 0.10(3) -0.11(5) 0.03(3) -0.12(7)
Cu1 0.0284(5) 0.0530(6) 0.0397(6) 0.0009(5) 0.0034(4) -0.0110(5)
I1 0.0429(4) 0.0508(4) 0.0569(4) -0.0023(3) 0.0217(3) -0.0063(3)
N1 0.025(4) 0.062(4) 0.042(4) -0.012(3) 0.003(3) 0.001(3)
N2 0.034(4) 0.048(4) 0.040(4) -0.011(3) 0.004(3) 0.007(3)
N3 0.047(4) 0.026(3) 0.029(3) 0.000(2) 0.017(3) 0.005(3)
N4 0.037(4) 0.030(3) 0.052(4) -0.007(3) 0.021(3) 0.007(3)
N5 0.16(3) 0.092(17) 0.086(17) 0.020(13) -0.018(17) -0.019(16)
O1 0.40(8) 0.15(3) 0.22(4) 0.00(3) 0.00(5) 0.16(4)
O2 0.14(3) 0.20(3) 0.66(8) 0.04(4) 0.26(4) 0.08(2)
O3 0.080(14) 0.142(18) 0.144(18) 0.002(14) 0.089(15) 0.023(12)

_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
C1 N1 1.301(11) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.336(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.357(12) . ?
C3 C6 1.484(9) . ?
C4 C5 1.360(14) . ?
C4 H4 0.9500 . ?
C5 N1 1.328(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(10) . ?
C6 C11 1.401(9) . ?
C7 C8 1.394(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(9) . ?
C8 C19 1.477(10) . ?
C9 C10 1.405(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(9) . ?
C10 C12 1.462(9) . ?
C11 H11 0.9500 . ?
C12 N3 1.318(9) . ?
C12 N4 1.360(9) . ?
C13 C18 1.362(11) . ?
C13 N3 1.366(8) . ?
C13 C14 1.404(10) . ?
C14 C15 1.397(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(11) . ?
C17 H17 0.9500 . ?
C18 N4 1.381(9) . ?
C19 C20 1.335(10) . ?
C19 C23 1.352(12) . ?
C20 C21 1.374(12) . ?
C20 H20 0.9500 . ?
C21 N2 1.291(11) . ?
C21 H21 0.9500 . ?
C22 N2 1.303(11) . ?
C22 C23 1.381(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O3 1.442(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.506(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H3 0.5968 . ?
C26 N5 1.203(10) . ?
C26 H3 0.9262 . ?
Cu1 N1 2.003(6) . ?
Cu1 N2 2.022(7) 8_576 ?
Cu1 I1 2.6777(12) 5_776 ?
Cu1 I1 2.6994(12) . ?
Cu1 Cu1 2.7390(19) 5_776 ?
I1 Cu1 2.6777(12) 5_776 ?
N2 Cu1 2.022(6) 8_475 ?
O1 H1A 0.8499 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8500 . ?
O1 H2A 1.3480 . ?
O2 H1B 1.3690 . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
O3 H3 0.8500 . ?

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
N1 C1 C2 125.9(8) . . ?
N1 C1 H1 117.1 . . ?
C2 C1 H1 117.1 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 114.6(8) . . ?
C2 C3 C6 124.0(7) . . ?
C4 C3 C6 121.2(7) . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 126.0(10) . . ?
N1 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C7 C6 C11 118.8(6) . . ?
C7 C6 C3 121.7(6) . . ?
C11 C6 C3 119.5(6) . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 C19 120.1(6) . . ?
C7 C8 C19 121.2(6) . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 C12 122.1(6) . . ?
C9 C10 C12 118.8(6) . . ?
C10 C11 C6 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
N3 C12 N4 112.5(6) . . ?
N3 C12 C10 124.6(6) . . ?
N4 C12 C10 122.9(6) . . ?
C18 C13 N3 110.6(6) . . ?
C18 C13 C14 120.6(7) . . ?
N3 C13 C14 128.8(8) . . ?
C15 C14 C13 116.7(9) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 121.3(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 116.8(9) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
C13 C18 N4 106.0(6) . . ?
C13 C18 C17 122.9(7) . . ?
N4 C18 C17 131.0(8) . . ?
C20 C19 C23 114.1(8) . . ?
C20 C19 C8 123.3(7) . . ?
C23 C19 C8 122.3(7) . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N2 C21 C20 126.1(8) . . ?
N2 C21 H21 116.9 . . ?
C20 C21 H21 116.9 . . ?
N2 C22 C23 125.1(9) . . ?
N2 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C19 C23 C22 120.7(9) . . ?
C19 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H3 10.7 . . ?
H25A C25 H3 117.6 . . ?
H25B C25 H3 110.8 . . ?
H25C C25 H3 99.4 . . ?
N5 C26 C25 160(4) . . ?
N5 C26 H3 153.9 . . ?
C25 C26 H3 6.9 . . ?
N1 Cu1 N2 121.8(3) . 8_576 ?
N1 Cu1 I1 106.41(19) . 5_776 ?
N2 Cu1 I1 102.4(2) 8_576 5_776 ?
N1 Cu1 I1 104.7(2) . . ?
N2 Cu1 I1 103.82(19) 8_576 . ?
I1 Cu1 I1 118.76(4) 5_776 . ?
N1 Cu1 Cu1 121.8(2) . 5_776 ?
N2 Cu1 Cu1 116.40(18) 8_576 5_776 ?
I1 Cu1 Cu1 59.77(4) 5_776 5_776 ?
I1 Cu1 Cu1 58.99(4) . 5_776 ?
Cu1 I1 Cu1 61.24(4) 5_776 . ?
C1 N1 C5 111.8(8) . . ?
C1 N1 Cu1 125.0(6) . . ?
C5 N1 Cu1 122.8(6) . . ?
C21 N2 C22 112.5(7) . . ?
C21 N2 Cu1 123.6(6) . 8_475 ?
C22 N2 Cu1 123.6(6) . 8_475 ?
C12 N3 C13 105.0(6) . . ?
C12 N4 C18 105.8(6) . . ?
H1A O1 H1A 0.0 . . ?
H1A O1 H1B 92.2 . . ?
H1A O1 H1B 92.2 . . ?
H1A O1 H2A 104.0 . . ?
H1A O1 H2A 104.0 . . ?
H1B O1 H2A 28.2 . . ?
H1B O2 H2A 26.9 . . ?
H1B O2 H2B 89.2 . . ?
H2A O2 H2B 114.1 . . ?
C24 O3 H3 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.5(17) . . . . ?
C1 C2 C3 C4 2.0(15) . . . . ?
C1 C2 C3 C6 178.0(8) . . . . ?
C2 C3 C4 C5 0.9(18) . . . . ?
C6 C3 C4 C5 -175.1(11) . . . . ?
C3 C4 C5 N1 -4(2) . . . . ?
C2 C3 C6 C7 -2.4(12) . . . . ?
C4 C3 C6 C7 173.3(9) . . . . ?
C2 C3 C6 C11 179.5(8) . . . . ?
C4 C3 C6 C11 -4.8(12) . . . . ?
C11 C6 C7 C8 0.4(10) . . . . ?
C3 C6 C7 C8 -177.7(6) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C6 C7 C8 C19 178.6(7) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C19 C8 C9 C10 -179.3(7) . . . . ?
C8 C9 C10 C11 1.0(10) . . . . ?
C8 C9 C10 C12 -179.9(6) . . . . ?
C9 C10 C11 C6 -0.8(10) . . . . ?
C12 C10 C11 C6 -179.8(6) . . . . ?
C7 C6 C11 C10 0.1(10) . . . . ?
C3 C6 C11 C10 178.2(6) . . . . ?
C11 C10 C12 N3 175.3(6) . . . . ?
C9 C10 C12 N3 -3.8(10) . . . . ?
C11 C10 C12 N4 -4.1(10) . . . . ?
C9 C10 C12 N4 176.8(7) . . . . ?
C18 C13 C14 C15 0.8(11) . . . . ?
N3 C13 C14 C15 -180.0(7) . . . . ?
C13 C14 C15 C16 0.7(12) . . . . ?
C14 C15 C16 C17 -1.6(13) . . . . ?
C15 C16 C17 C18 1.0(12) . . . . ?
N3 C13 C18 N4 0.6(8) . . . . ?
C14 C13 C18 N4 179.9(6) . . . . ?
N3 C13 C18 C17 179.2(7) . . . . ?
C14 C13 C18 C17 -1.5(11) . . . . ?
C16 C17 C18 C13 0.6(12) . . . . ?
C16 C17 C18 N4 178.7(8) . . . . ?
C9 C8 C19 C20 -177.3(9) . . . . ?
C7 C8 C19 C20 3.9(12) . . . . ?
C9 C8 C19 C23 -3.0(13) . . . . ?
C7 C8 C19 C23 178.2(10) . . . . ?
C23 C19 C20 C21 3.9(17) . . . . ?
C8 C19 C20 C21 178.6(10) . . . . ?
C19 C20 C21 N2 2(2) . . . . ?
C20 C19 C23 C22 -4(2) . . . . ?
C8 C19 C23 C22 -178.9(13) . . . . ?
N2 C22 C23 C19 -2(3) . . . . ?
N1 Cu1 I1 Cu1 -118.5(2) . . . 5_776 ?
N2 Cu1 I1 Cu1 112.72(19) 8_576 . . 5_776 ?
I1 Cu1 I1 Cu1 0.0 5_776 . . 5_776 ?
C2 C1 N1 C5 -0.3(15) . . . . ?
C2 C1 N1 Cu1 -172.8(8) . . . . ?
C4 C5 N1 C1 3.6(19) . . . . ?
C4 C5 N1 Cu1 176.3(12) . . . . ?
N2 Cu1 N1 C1 -90.6(8) 8_576 . . . ?
I1 Cu1 N1 C1 25.8(8) 5_776 . . . ?
I1 Cu1 N1 C1 152.4(8) . . . . ?
Cu1 Cu1 N1 C1 90.0(8) 5_776 . . . ?
N2 Cu1 N1 C5 97.7(9) 8_576 . . . ?
I1 Cu1 N1 C5 -145.9(9) 5_776 . . . ?
I1 Cu1 N1 C5 -19.3(9) . . . . ?
Cu1 Cu1 N1 C5 -81.6(9) 5_776 . . . ?
C20 C21 N2 C22 -7.5(18) . . . . ?
C20 C21 N2 Cu1 178.5(10) . . . 8_475 ?
C23 C22 N2 C21 7(2) . . . . ?
C23 C22 N2 Cu1 -178.9(13) . . . 8_475 ?
N4 C12 N3 C13 -1.6(8) . . . . ?
C10 C12 N3 C13 178.9(6) . . . . ?
C18 C13 N3 C12 0.6(8) . . . . ?
C14 C13 N3 C12 -178.7(7) . . . . ?
N3 C12 N4 C18 2.0(8) . . . . ?
C10 C12 N4 C18 -178.5(6) . . . . ?
C13 C18 N4 C12 -1.5(8) . . . . ?
C17 C18 N4 C12 -179.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 963997'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_120419am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Cu2 I2 N8 O4'
_chemical_formula_weight         1149.74

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.195(7)
_cell_length_b                   10.604(3)
_cell_length_c                   18.493(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.035(3)
_cell_angle_gamma                90.00
_cell_volume                     4762(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3132
_cell_measurement_theta_min      2.338
_cell_measurement_theta_max      25.282

_exptl_crystal_description       bar
_exptl_crystal_colour            deep-red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11874
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4415
_reflns_number_gt                2904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1116P)^2^+0.6532P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4415
_refine_ls_number_parameters     289
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.068
_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
C1 C 0.0766(3) 0.2321(10) 0.4231(6) 0.102(3) Uani 1 1 d U . .
H1 H 0.0468 0.2176 0.3768 0.122 Uiso 1 1 calc R . .
C2 C 0.1207(4) 0.1527(11) 0.4405(6) 0.114(4) Uani 1 1 d U . .
H2 H 0.1184 0.0827 0.4091 0.137 Uiso 1 1 calc R . .
C3 C 0.1677(2) 0.1746(6) 0.5030(4) 0.0435(14) Uani 1 1 d . . .
C4 C 0.1657(3) 0.2802(8) 0.5447(4) 0.063(2) Uani 1 1 d . . .
H4 H 0.1966 0.3037 0.5875 0.076 Uiso 1 1 calc R . .
C5 C 0.1189(3) 0.3512(8) 0.5244(4) 0.069(2) Uani 1 1 d . . .
H5 H 0.1195 0.4223 0.5542 0.083 Uiso 1 1 calc R . .
C6 C 0.2187(2) 0.0975(6) 0.5217(3) 0.0394(13) Uani 1 1 d . . .
C7 C 0.2637(2) 0.1112(6) 0.5919(3) 0.0412(14) Uani 1 1 d . . .
H7 H 0.2619 0.1710 0.6276 0.049 Uiso 1 1 calc R . .
C8 C 0.3106(2) 0.0398(6) 0.6103(3) 0.0391(13) Uani 1 1 d . . .
C9 C 0.3122(2) -0.0508(5) 0.5571(3) 0.0413(14) Uani 1 1 d . . .
H9 H 0.3434 -0.1006 0.5685 0.050 Uiso 1 1 calc R . .
C10 C 0.2682(2) -0.0685(5) 0.4873(3) 0.0391(13) Uani 1 1 d . . .
C11 C 0.2220(2) 0.0064(6) 0.4700(3) 0.0428(14) Uani 1 1 d . . .
H11 H 0.1926 -0.0046 0.4228 0.051 Uiso 1 1 calc R . .
C12 C 0.3575(2) 0.0537(6) 0.6859(3) 0.0464(15) Uani 1 1 d . . .
C13 C 0.3605(3) 0.1431(8) 0.7387(5) 0.087(3) Uani 1 1 d . . .
H13 H 0.3328 0.2035 0.7267 0.104 Uiso 1 1 calc R . .
C14 C 0.4031(4) 0.1478(8) 0.8096(5) 0.089(3) Uani 1 1 d . . .
H14 H 0.4024 0.2107 0.8443 0.107 Uiso 1 1 calc R . .
C15 C 0.4417(4) -0.0164(12) 0.7813(5) 0.123(5) Uani 1 1 d . . .
H15 H 0.4699 -0.0759 0.7945 0.148 Uiso 1 1 calc R . .
C16 C 0.4000(4) -0.0269(11) 0.7091(5) 0.115(4) Uani 1 1 d . . .
H16 H 0.4012 -0.0915 0.6758 0.138 Uiso 1 1 calc R . .
C17 C 0.2692(3) -0.1646(5) 0.4298(4) 0.0433(14) Uani 1 1 d . . .
C18 C 0.3009(3) -0.3144(6) 0.3756(4) 0.0518(17) Uani 1 1 d . . .
C19 C 0.3301(3) -0.4062(7) 0.3545(5) 0.070(2) Uani 1 1 d . . .
H19 H 0.3660 -0.4270 0.3863 0.084 Uiso 1 1 calc R . .
C20 C 0.3036(4) -0.4650(7) 0.2845(5) 0.072(2) Uani 1 1 d . . .
H20 H 0.3223 -0.5260 0.2679 0.087 Uiso 1 1 calc R . .
C21 C 0.2490(4) -0.4358(7) 0.2371(5) 0.072(2) Uani 1 1 d . . .
H21 H 0.2321 -0.4786 0.1903 0.086 Uiso 1 1 calc R . .
C22 C 0.2204(4) -0.3458(7) 0.2585(4) 0.068(2) Uani 1 1 d . . .
H22 H 0.1842 -0.3262 0.2271 0.081 Uiso 1 1 calc R . .
C23 C 0.2476(3) -0.2837(6) 0.3296(4) 0.0480(15) Uani 1 1 d . . .
Cu1 Cu 0.00436(3) 0.43012(10) 0.43962(5) 0.0654(3) Uani 1 1 d . . .
I1 I 0.04002(2) 0.67288(5) 0.46400(3) 0.0715(3) Uani 1 1 d . . .
N1 N 0.0730(2) 0.3249(6) 0.4653(3) 0.0567(15) Uani 1 1 d . . .
N2 N 0.4448(2) 0.0694(6) 0.8317(3) 0.0607(16) Uani 1 1 d . . .
N3 N 0.2278(2) -0.1899(5) 0.3653(3) 0.0470(13) Uani 1 1 d . . .
N4 N 0.3144(2) -0.2360(5) 0.4394(3) 0.0542(14) Uani 1 1 d . . .
H4A H 0.3455 -0.2327 0.4780 0.065 Uiso 1 1 calc R . .
O1 O 0.1074(6) 0.8687(14) 0.3162(11) 0.244(7) Uani 1 1 d . . .
H1B H 0.1257 0.8286 0.3577 0.293 Uiso 1 1 d R . .
H1A H 0.0793 0.9046 0.2832 0.293 Uiso 1 1 d R . .
O2 O 0.4701(19) 0.503(4) 0.778(2) 0.42(4) Uani 0.50 1 d P A 1
H2A H 0.4475 0.4424 0.7604 0.501 Uiso 0.50 1 d PR A 1
H2B H 0.4901 0.4791 0.7531 0.501 Uiso 0.50 1 d PR A 1
O3 O 0.4583(15) 0.558(6) 0.877(5) 0.59(7) Uani 0.50 1 d P B 2
H3A H 0.4483 0.6110 0.8401 0.714 Uiso 0.50 1 d PR B 2
H3B H 0.4858 0.5148 0.9058 0.714 Uiso 0.50 1 d PR B 2

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
C1 0.057(4) 0.112(6) 0.094(6) -0.051(5) -0.020(4) 0.030(5)
C2 0.082(5) 0.125(7) 0.098(6) -0.062(5) -0.008(4) 0.035(5)
C3 0.035(3) 0.050(4) 0.040(3) 0.001(3) 0.008(3) 0.003(3)
C4 0.044(4) 0.073(5) 0.053(4) -0.015(4) -0.005(3) 0.017(4)
C5 0.055(4) 0.083(5) 0.056(4) -0.022(4) 0.004(3) 0.017(4)
C6 0.040(3) 0.038(3) 0.036(3) 0.008(3) 0.009(2) 0.004(3)
C7 0.045(3) 0.037(3) 0.041(3) -0.007(3) 0.016(3) 0.003(3)
C8 0.037(3) 0.043(3) 0.033(3) 0.003(3) 0.008(2) 0.002(3)
C9 0.041(3) 0.038(3) 0.042(3) 0.007(3) 0.013(3) 0.007(3)
C10 0.043(3) 0.035(3) 0.039(3) 0.004(3) 0.016(3) -0.002(3)
C11 0.044(3) 0.043(3) 0.039(3) 0.004(3) 0.013(3) 0.002(3)
C12 0.043(3) 0.051(4) 0.038(3) 0.002(3) 0.008(3) 0.006(3)
C13 0.072(5) 0.083(6) 0.065(5) -0.025(4) -0.021(4) 0.034(5)
C14 0.093(7) 0.083(6) 0.059(5) -0.026(4) -0.008(5) 0.023(5)
C15 0.084(6) 0.178(11) 0.070(6) -0.036(7) -0.013(5) 0.084(7)
C16 0.086(6) 0.158(10) 0.060(5) -0.045(6) -0.018(4) 0.075(7)
C17 0.050(4) 0.034(3) 0.048(4) 0.001(3) 0.022(3) 0.001(3)
C18 0.064(4) 0.040(4) 0.058(4) -0.008(3) 0.030(4) -0.003(3)
C19 0.073(5) 0.052(4) 0.088(6) -0.009(4) 0.035(4) 0.003(4)
C20 0.114(7) 0.043(4) 0.080(6) -0.015(4) 0.058(6) -0.003(5)
C21 0.116(7) 0.044(4) 0.063(5) -0.009(4) 0.044(5) -0.001(5)
C22 0.096(6) 0.059(5) 0.046(4) -0.004(4) 0.025(4) -0.004(4)
C23 0.070(4) 0.034(3) 0.043(4) 0.003(3) 0.025(3) -0.005(3)
Cu1 0.0380(4) 0.0948(7) 0.0498(5) -0.0041(5) 0.0009(4) 0.0169(4)
I1 0.0547(3) 0.0880(5) 0.0650(4) -0.0008(3) 0.0146(3) 0.0035(3)
N1 0.035(3) 0.076(4) 0.050(3) -0.010(3) 0.005(2) 0.010(3)
N2 0.036(3) 0.091(5) 0.043(3) -0.004(3) 0.001(2) 0.009(3)
N3 0.059(3) 0.038(3) 0.040(3) 0.001(2) 0.014(3) 0.002(2)
N4 0.049(3) 0.052(3) 0.061(3) -0.011(3) 0.021(3) -0.001(3)
O1 0.182(11) 0.205(12) 0.38(2) -0.086(13) 0.140(13) -0.045(10)
O2 0.45(7) 0.54(8) 0.19(3) -0.04(4) 0.04(4) 0.30(7)
O3 0.21(3) 0.53(8) 1.04(17) -0.49(11) 0.22(7) -0.20(5)

_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
C1 N1 1.280(10) . ?
C1 C2 1.367(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 C6 1.492(8) . ?
C4 C5 1.365(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.316(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.383(9) . ?
C6 C7 1.396(8) . ?
C7 C8 1.371(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(8) . ?
C8 C12 1.482(8) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C10 C17 1.482(8) . ?
C11 H11 0.9300 . ?
C12 C16 1.339(10) . ?
C12 C13 1.342(10) . ?
C13 C14 1.368(11) . ?
C13 H13 0.9300 . ?
C14 N2 1.309(10) . ?
C14 H14 0.9300 . ?
C15 N2 1.284(11) . ?
C15 C16 1.377(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N3 1.303(8) . ?
C17 N4 1.358(8) . ?
C18 C23 1.376(10) . ?
C18 N4 1.377(8) . ?
C18 C19 1.382(10) . ?
C19 C20 1.368(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(10) . ?
C22 H22 0.9300 . ?
C23 N3 1.397(8) . ?
Cu1 N1 2.017(5) . ?
Cu1 N2 2.021(5) 8_455 ?
Cu1 I1 2.6973(12) 5_566 ?
Cu1 I1 2.7177(14) . ?
Cu1 Cu1 2.7601(19) 5_566 ?
I1 Cu1 2.6973(12) 5_566 ?
N2 Cu1 2.021(5) 8_556 ?
N4 H4A 0.8600 . ?
O1 H1B 0.8501 . ?
O1 H1A 0.8500 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8501 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?

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
N1 C1 C2 125.3(8) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 113.8(6) . . ?
C2 C3 C6 123.5(6) . . ?
C4 C3 C6 122.5(6) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 123.8(7) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C11 C6 C7 117.8(5) . . ?
C11 C6 C3 120.3(5) . . ?
C7 C6 C3 121.9(5) . . ?
C8 C7 C6 122.5(5) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 117.9(5) . . ?
C7 C8 C12 121.9(5) . . ?
C9 C8 C12 120.1(5) . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 C17 118.7(5) . . ?
C9 C10 C17 122.0(5) . . ?
C10 C11 C6 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C16 C12 C13 113.8(6) . . ?
C16 C12 C8 122.3(6) . . ?
C13 C12 C8 123.8(6) . . ?
C12 C13 C14 121.9(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
N2 C14 C13 124.1(8) . . ?
N2 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N2 C15 C16 124.8(8) . . ?
N2 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C12 C16 C15 121.4(8) . . ?
C12 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N3 C17 N4 113.0(5) . . ?
N3 C17 C10 124.4(6) . . ?
N4 C17 C10 122.6(6) . . ?
C23 C18 N4 105.2(6) . . ?
C23 C18 C19 122.2(7) . . ?
N4 C18 C19 132.6(7) . . ?
C20 C19 C18 116.7(8) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C21 121.9(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 117.4(8) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C18 C23 N3 110.3(6) . . ?
C18 C23 C22 120.7(7) . . ?
N3 C23 C22 129.1(7) . . ?
N1 Cu1 N2 121.6(2) . 8_455 ?
N1 Cu1 I1 100.85(18) . 5_566 ?
N2 Cu1 I1 106.80(17) 8_455 5_566 ?
N1 Cu1 I1 105.33(17) . . ?
N2 Cu1 I1 104.6(2) 8_455 . ?
I1 Cu1 I1 118.71(4) 5_566 . ?
N1 Cu1 Cu1 116.38(16) . 5_566 ?
N2 Cu1 Cu1 122.02(19) 8_455 5_566 ?
I1 Cu1 Cu1 59.72(4) 5_566 5_566 ?
I1 Cu1 Cu1 58.99(4) . 5_566 ?
Cu1 I1 Cu1 61.29(4) 5_566 . ?
C1 N1 C5 114.6(6) . . ?
C1 N1 Cu1 123.0(5) . . ?
C5 N1 Cu1 122.3(5) . . ?
C15 N2 C14 114.0(6) . . ?
C15 N2 Cu1 122.2(5) . 8_556 ?
C14 N2 Cu1 123.4(5) . 8_556 ?
C17 N3 C23 104.5(5) . . ?
C17 N4 C18 107.1(6) . . ?
C17 N4 H4A 126.5 . . ?
C18 N4 H4A 126.5 . . ?
H1B O1 H1A 156.2 . . ?
H2A O2 H2B 93.5 . . ?
H3A O3 H3B 142.2 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -6(2) . . . . ?
C1 C2 C3 C4 0.4(16) . . . . ?
C1 C2 C3 C6 -175.1(10) . . . . ?
C2 C3 C4 C5 2.2(13) . . . . ?
C6 C3 C4 C5 177.7(7) . . . . ?
C3 C4 C5 N1 0.5(14) . . . . ?
C2 C3 C6 C11 7.0(11) . . . . ?
C4 C3 C6 C11 -168.1(7) . . . . ?
C2 C3 C6 C7 -170.9(9) . . . . ?
C4 C3 C6 C7 14.0(9) . . . . ?
C11 C6 C7 C8 1.1(9) . . . . ?
C3 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C6 C7 C8 C12 -178.7(6) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C12 C8 C9 C10 177.8(5) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C8 C9 C10 C17 179.9(5) . . . . ?
C9 C10 C11 C6 -0.9(9) . . . . ?
C17 C10 C11 C6 179.9(5) . . . . ?
C7 C6 C11 C10 0.0(9) . . . . ?
C3 C6 C11 C10 -178.0(5) . . . . ?
C7 C8 C12 C16 170.3(9) . . . . ?
C9 C8 C12 C16 -7.0(11) . . . . ?
C7 C8 C12 C13 -6.3(11) . . . . ?
C9 C8 C12 C13 176.3(8) . . . . ?
C16 C12 C13 C14 -0.8(15) . . . . ?
C8 C12 C13 C14 176.1(9) . . . . ?
C12 C13 C14 N2 1.6(17) . . . . ?
C13 C12 C16 C15 0.5(16) . . . . ?
C8 C12 C16 C15 -176.5(10) . . . . ?
N2 C15 C16 C12 -1(2) . . . . ?
C11 C10 C17 N3 -4.8(9) . . . . ?
C9 C10 C17 N3 176.0(6) . . . . ?
C11 C10 C17 N4 175.1(6) . . . . ?
C9 C10 C17 N4 -4.1(9) . . . . ?
C23 C18 C19 C20 0.8(11) . . . . ?
N4 C18 C19 C20 -178.5(7) . . . . ?
C18 C19 C20 C21 -1.4(12) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
C20 C21 C22 C23 0.0(11) . . . . ?
N4 C18 C23 N3 -1.5(7) . . . . ?
C19 C18 C23 N3 179.1(6) . . . . ?
N4 C18 C23 C22 179.6(6) . . . . ?
C19 C18 C23 C22 0.1(10) . . . . ?
C21 C22 C23 C18 -0.5(10) . . . . ?
C21 C22 C23 N3 -179.2(6) . . . . ?
N1 Cu1 I1 Cu1 -111.88(18) . . . 5_566 ?
N2 Cu1 I1 Cu1 118.88(18) 8_455 . . 5_566 ?
I1 Cu1 I1 Cu1 0.0 5_566 . . 5_566 ?
C2 C1 N1 C5 8.5(17) . . . . ?
C2 C1 N1 Cu1 -175.3(10) . . . . ?
C4 C5 N1 C1 -5.7(13) . . . . ?
C4 C5 N1 Cu1 178.2(7) . . . . ?
N2 Cu1 N1 C1 -18.0(9) 8_455 . . . ?
I1 Cu1 N1 C1 99.6(8) 5_566 . . . ?
I1 Cu1 N1 C1 -136.4(8) . . . . ?
Cu1 Cu1 N1 C1 161.0(8) 5_566 . . . ?
N2 Cu1 N1 C5 157.8(6) 8_455 . . . ?
I1 Cu1 N1 C5 -84.6(6) 5_566 . . . ?
I1 Cu1 N1 C5 39.5(7) . . . . ?
Cu1 Cu1 N1 C5 -23.1(7) 5_566 . . . ?
C16 C15 N2 C14 1.5(18) . . . . ?
C16 C15 N2 Cu1 175.0(10) . . . 8_556 ?
C13 C14 N2 C15 -1.9(15) . . . . ?
C13 C14 N2 Cu1 -175.3(8) . . . 8_556 ?
N4 C17 N3 C23 -0.7(7) . . . . ?
C10 C17 N3 C23 179.2(5) . . . . ?
C18 C23 N3 C17 1.4(7) . . . . ?
C22 C23 N3 C17 -179.8(7) . . . . ?
N3 C17 N4 C18 -0.2(7) . . . . ?
C10 C17 N4 C18 179.9(6) . . . . ?
C23 C18 N4 C17 1.0(7) . . . . ?
C19 C18 N4 C17 -179.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.138
_database_code_depnum_ccdc_archive 'CCDC 963998'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130827bm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38 Cu2 I2 N8 O3'
_chemical_formula_weight         1155.74

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.407(13)
_cell_length_b                   10.549(5)
_cell_length_c                   18.435(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.635(7)
_cell_angle_gamma                90.00
_cell_volume                     4773(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2450
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      20.847

_exptl_crystal_description       plan
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12229
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4425
_reflns_number_gt                2706
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0709P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4425
_refine_ls_number_parameters     318
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.952
_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
C1 C 0.0741(12) 0.290(3) 0.4395(16) 0.079(8) Uani 0.50 1 d P A 3
H1 H 0.0402 0.3216 0.4046 0.095 Uiso 0.50 1 calc PR A 3
C2 C 0.1187(9) 0.368(2) 0.4560(14) 0.071(7) Uani 0.50 1 d P A 3
H2 H 0.1151 0.4509 0.4346 0.085 Uiso 0.50 1 calc PR A 3
C3 C 0.1688(2) 0.3224(6) 0.5046(3) 0.0447(15) Uani 1 1 d . . .
C4 C 0.1655(3) 0.2223(8) 0.5464(4) 0.074(2) Uani 1 1 d . A .
H4 H 0.1963 0.1982 0.5907 0.089 Uiso 1 1 calc R . .
C5 C 0.1179(3) 0.1528(8) 0.5261(4) 0.080(3) Uani 1 1 d . . .
H5 H 0.1178 0.0827 0.5584 0.096 Uiso 1 1 calc R A .
C6 C 0.2192(2) 0.4007(6) 0.5237(3) 0.0412(14) Uani 1 1 d . A .
C7 C 0.2225(2) 0.4913(6) 0.4716(3) 0.0438(15) Uani 1 1 d . . .
H7 H 0.1929 0.5028 0.4235 0.053 Uiso 1 1 calc R A .
C8 C 0.2684(2) 0.5654(5) 0.4888(3) 0.0396(14) Uani 1 1 d . A .
C9 C 0.3121(2) 0.5485(5) 0.5593(3) 0.0423(14) Uani 1 1 d . . .
H9 H 0.3435 0.6006 0.5711 0.051 Uiso 1 1 calc R A .
C10 C 0.3106(2) 0.4572(5) 0.6123(3) 0.0399(14) Uani 1 1 d . A .
C11 C 0.2638(2) 0.3848(6) 0.5935(3) 0.0433(15) Uani 1 1 d . . .
H11 H 0.2619 0.3221 0.6294 0.052 Uiso 1 1 calc R A .
C12 C 0.2699(3) 0.6607(5) 0.4326(3) 0.0425(14) Uani 1 1 d . . .
C13 C 0.2479(3) 0.7800(6) 0.3316(3) 0.0468(15) Uani 1 1 d . . .
C14 C 0.2216(4) 0.8408(7) 0.2611(4) 0.068(2) Uani 1 1 d . A .
H14 H 0.1852 0.8202 0.2287 0.081 Uiso 1 1 calc R . .
C15 C 0.2507(4) 0.9327(7) 0.2403(5) 0.074(2) Uani 1 1 d . . .
H15 H 0.2342 0.9756 0.1920 0.089 Uiso 1 1 calc R A .
C16 C 0.3033(4) 0.9641(7) 0.2878(5) 0.075(2) Uani 1 1 d . A .
H16 H 0.3214 1.0292 0.2713 0.090 Uiso 1 1 calc R . .
C17 C 0.3306(3) 0.9051(7) 0.3582(5) 0.071(2) Uani 1 1 d . . .
H17 H 0.3669 0.9262 0.3905 0.085 Uiso 1 1 calc R A .
C18 C 0.3006(3) 0.8122(6) 0.3778(4) 0.0531(17) Uani 1 1 d . A .
C19 C 0.3577(2) 0.4430(6) 0.6880(3) 0.0472(16) Uani 1 1 d . . .
C20 C 0.3593(3) 0.3580(7) 0.7417(4) 0.088(3) Uani 1 1 d . A .
H20 H 0.3299 0.3004 0.7319 0.105 Uiso 1 1 calc R . .
C21 C 0.4033(4) 0.3521(8) 0.8120(5) 0.087(3) Uani 1 1 d . . .
H21 H 0.4028 0.2872 0.8474 0.105 Uiso 1 1 calc R A .
C22 C 0.4359(10) 0.535(2) 0.7864(16) 0.059(7) Uani 0.50 1 d P . 3
H22 H 0.4597 0.6054 0.8045 0.070 Uiso 0.50 1 calc PR . 3
C23 C 0.3957(11) 0.543(2) 0.7183(12) 0.055(6) Uani 0.50 1 d P . 3
H23 H 0.3920 0.6179 0.6882 0.066 Uiso 0.50 1 calc PR . 3
C24 C 0.4051(10) 0.857(2) 0.7097(11) 0.132(8) Uiso 0.50 1 d PD B 2
H24A H 0.4437 0.8648 0.7228 0.197 Uiso 0.50 1 d PR B 2
H24B H 0.3940 0.8590 0.7537 0.197 Uiso 0.50 1 d PR B 2
C1' C 0.0824(12) 0.245(3) 0.4125(14) 0.068(8) Uani 0.50 1 d P A 4
H1' H 0.0563 0.2435 0.3607 0.082 Uiso 0.50 1 calc PR A 4
C2' C 0.1281(8) 0.3193(19) 0.4292(10) 0.057(6) Uani 0.50 1 d P A 4
H2' H 0.1323 0.3697 0.3891 0.069 Uiso 0.50 1 calc PR A 4
C22' C 0.4492(10) 0.480(2) 0.7773(16) 0.077(9) Uani 0.50 1 d P . 4
H22' H 0.4839 0.5148 0.7842 0.093 Uiso 0.50 1 calc PR . 4
C23' C 0.4053(10) 0.495(3) 0.6992(13) 0.079(9) Uani 0.50 1 d P . 4
H23' H 0.4115 0.5401 0.6587 0.095 Uiso 0.50 1 calc PR . 4
C24' C 0.474(3) 0.955(6) 0.844(4) 0.38(4) Uiso 0.50 1 d PDU C 1
H24D H 0.4620 0.9959 0.8811 0.573 Uiso 0.50 1 d PRD C 1
H24C H 0.5062 0.9032 0.8548 0.573 Uiso 0.50 1 d PRD C 1
Cu1 Cu 0.00437(3) 0.07276(9) 0.44049(5) 0.0618(3) Uani 1 1 d . . .
I1 I 0.040087(19) -0.16769(5) 0.46200(3) 0.0662(2) Uani 1 1 d . . .
N1 N 0.0739(2) 0.1748(6) 0.4673(3) 0.0559(14) Uani 1 1 d . A .
N2 N 0.4446(2) 0.4265(6) 0.8333(3) 0.0574(15) Uani 1 1 d . . .
N3 N 0.2286(2) 0.6869(4) 0.3671(3) 0.0436(12) Uani 1 1 d . A .
N4 N 0.3140(2) 0.7346(5) 0.4428(3) 0.0545(14) Uani 1 1 d . A .
H4A H 0.3452 0.7335 0.4829 0.065 Uiso 1 1 calc R . .
O1W O 0.4559(19) 0.989(4) 0.750(3) 0.39(3) Uiso 0.50 1 d P D 2
H1D H 0.4856 1.0290 0.7599 0.465 Uiso 0.50 1 d PR D 2
H1C H 0.4569 1.0409 0.7859 0.465 Uiso 0.50 1 d PR D 2
O1 O 0.3779(6) 0.8320(13) 0.6417(9) 0.125(5) Uiso 0.50 1 d PD B 2
O1' O 0.435(3) 0.917(9) 0.784(5) 0.76(10) Uiso 0.50 1 d PDU C 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.037(10) 0.09(2) 0.08(2) 0.028(13) -0.013(13) -0.009(12)
C2 0.044(10) 0.063(14) 0.097(19) 0.020(12) 0.016(11) 0.002(10)
C3 0.035(3) 0.047(4) 0.045(3) 0.010(3) 0.007(3) 0.000(3)
C4 0.055(5) 0.092(6) 0.048(4) 0.016(4) -0.011(4) -0.036(4)
C5 0.057(5) 0.099(6) 0.061(5) 0.028(4) -0.005(4) -0.033(4)
C6 0.034(3) 0.046(4) 0.039(3) -0.003(3) 0.008(3) -0.001(3)
C7 0.043(3) 0.050(4) 0.032(3) 0.005(3) 0.007(3) -0.004(3)
C8 0.042(3) 0.037(3) 0.039(3) 0.001(3) 0.013(3) -0.001(3)
C9 0.039(3) 0.041(3) 0.046(4) -0.003(3) 0.014(3) -0.009(3)
C10 0.033(3) 0.044(4) 0.037(3) -0.006(3) 0.007(3) -0.001(3)
C11 0.043(4) 0.047(3) 0.036(3) 0.006(3) 0.010(3) -0.003(3)
C12 0.046(4) 0.039(3) 0.044(3) -0.003(3) 0.019(3) -0.005(3)
C13 0.062(4) 0.042(3) 0.040(3) 0.000(3) 0.023(3) 0.008(3)
C14 0.097(6) 0.058(4) 0.047(4) 0.001(4) 0.026(4) -0.001(4)
C15 0.121(8) 0.055(5) 0.059(5) 0.010(4) 0.047(5) 0.010(5)
C16 0.110(7) 0.048(4) 0.090(6) 0.012(4) 0.064(6) -0.001(5)
C17 0.084(6) 0.055(4) 0.087(6) 0.011(4) 0.046(5) -0.011(4)
C18 0.061(5) 0.042(4) 0.062(4) 0.010(3) 0.030(4) 0.009(3)
C19 0.042(4) 0.057(4) 0.036(3) -0.004(3) 0.007(3) -0.006(3)
C20 0.071(5) 0.078(5) 0.070(5) 0.028(4) -0.026(4) -0.038(4)
C21 0.085(6) 0.083(6) 0.061(5) 0.025(4) -0.012(5) -0.024(5)
C22 0.046(13) 0.058(12) 0.047(12) -0.003(9) -0.012(9) -0.007(8)
C23 0.074(14) 0.058(11) 0.029(12) -0.003(8) 0.015(9) -0.025(10)
C1' 0.059(15) 0.080(18) 0.039(12) 0.006(10) -0.014(9) -0.026(13)
C2' 0.046(11) 0.075(16) 0.031(9) 0.020(9) -0.008(7) -0.022(10)
C22' 0.041(12) 0.14(3) 0.046(11) -0.001(17) 0.012(10) -0.044(15)
C23' 0.050(12) 0.15(3) 0.026(11) -0.007(12) 0.006(8) -0.037(15)
Cu1 0.0373(4) 0.0859(7) 0.0506(5) 0.0003(4) 0.0025(4) -0.0142(4)
I1 0.0517(3) 0.0798(4) 0.0640(3) -0.0039(3) 0.0177(2) -0.0019(3)
N1 0.034(3) 0.075(4) 0.049(3) 0.007(3) 0.003(3) -0.012(3)
N2 0.040(3) 0.084(4) 0.038(3) 0.004(3) 0.003(3) -0.002(3)
N3 0.050(3) 0.043(3) 0.036(3) -0.001(2) 0.014(3) -0.002(2)
N4 0.039(3) 0.058(3) 0.061(3) 0.019(3) 0.011(3) 0.001(3)

_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
C1 N1 1.32(3) . ?
C1 C2 1.38(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.329(9) . ?
C3 C2' 1.408(18) . ?
C3 C6 1.495(8) . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.285(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(8) . ?
C6 C11 1.398(8) . ?
C7 C8 1.377(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(8) . ?
C8 C12 1.454(8) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(8) . ?
C10 C19 1.496(8) . ?
C11 H11 0.9500 . ?
C12 N3 1.324(7) . ?
C12 N4 1.357(7) . ?
C13 N3 1.377(8) . ?
C13 C18 1.379(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.377(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 N4 1.385(8) . ?
C19 C23' 1.31(3) . ?
C19 C20 1.325(9) . ?
C19 C23 1.42(2) . ?
C20 C21 1.386(10) . ?
C20 H20 0.9500 . ?
C21 N2 1.282(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.31(4) . ?
C22 N2 1.40(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O1 1.224(10) . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9601 . ?
C1' N1 1.34(3) . ?
C1' C2' 1.37(3) . ?
C1' H1' 0.9500 . ?
C2' H2' 0.9500 . ?
C22' N2 1.22(3) . ?
C22' C23' 1.49(4) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C24' O1' 1.272(10) . ?
C24' H24D 0.9600 . ?
C24' H24C 0.9600 . ?
Cu1 N2 2.024(5) 8_455 ?
Cu1 N1 2.027(5) . ?
Cu1 I1 2.6773(14) 5_556 ?
Cu1 I1 2.6841(16) . ?
Cu1 Cu1 2.756(2) 5_556 ?
I1 Cu1 2.6773(14) 5_556 ?
N2 Cu1 2.024(5) 8_556 ?
N4 H4A 0.8800 . ?
O1W H1D 0.8500 . ?
O1W H1C 0.8500 . ?

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
N1 C1 C2 126(2) . . ?
N1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C1 C2 C3 118(2) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 113.7(12) . . ?
C4 C3 C2' 111.4(10) . . ?
C2 C3 C2' 33.8(9) . . ?
C4 C3 C6 123.0(6) . . ?
C2 C3 C6 121.2(11) . . ?
C2' C3 C6 122.3(10) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 125.6(7) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C7 C6 C11 118.4(5) . . ?
C7 C6 C3 119.9(5) . . ?
C11 C6 C3 121.7(5) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 C12 118.8(5) . . ?
C9 C8 C12 121.4(5) . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 117.6(5) . . ?
C9 C10 C19 119.8(5) . . ?
C11 C10 C19 122.5(5) . . ?
C10 C11 C6 122.4(5) . . ?
C10 C11 H11 118.8 . . ?
C6 C11 H11 118.8 . . ?
N3 C12 N4 112.5(5) . . ?
N3 C12 C8 124.4(5) . . ?
N4 C12 C8 123.1(5) . . ?
N3 C13 C18 110.4(5) . . ?
N3 C13 C14 129.0(7) . . ?
C18 C13 C14 120.6(7) . . ?
C15 C14 C13 116.6(8) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
C14 C15 C16 121.7(7) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 123.0(7) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 114.3(8) . . ?
C16 C17 H17 122.8 . . ?
C18 C17 H17 122.8 . . ?
C13 C18 N4 105.5(6) . . ?
C13 C18 C17 123.8(6) . . ?
N4 C18 C17 130.7(7) . . ?
C23' C19 C20 113.5(13) . . ?
C23' C19 C23 30.0(12) . . ?
C20 C19 C23 112.6(11) . . ?
C23' C19 C10 121.6(13) . . ?
C20 C19 C10 123.4(6) . . ?
C23 C19 C10 121.2(11) . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
N2 C21 C20 125.7(7) . . ?
N2 C21 H21 117.1 . . ?
C20 C21 H21 117.1 . . ?
C23 C22 N2 122(2) . . ?
C23 C22 H22 119.0 . . ?
N2 C22 H22 119.0 . . ?
C22 C23 C19 122(2) . . ?
C22 C23 H23 118.8 . . ?
C19 C23 H23 118.8 . . ?
O1 C24 H24A 116.4 . . ?
O1 C24 H24B 128.5 . . ?
H24A C24 H24B 114.4 . . ?
N1 C1' C2' 122(2) . . ?
N1 C1' H1' 119.2 . . ?
C2' C1' H1' 119.2 . . ?
C1' C2' C3 121.4(19) . . ?
C1' C2' H2' 119.3 . . ?
C3 C2' H2' 119.3 . . ?
N2 C22' C23' 126(2) . . ?
N2 C22' H22' 117.2 . . ?
C23' C22' H22' 117.2 . . ?
C19 C23' C22' 118(2) . . ?
C19 C23' H23' 121.1 . . ?
C22' C23' H23' 121.1 . . ?
O1' C24' H24D 112.4 . . ?
O1' C24' H24C 112.0 . . ?
H24D C24' H24C 127.9 . . ?
O1' C24' H1C 65.4 . . ?
H24D C24' H1C 98.8 . . ?
H24C C24' H1C 123.8 . . ?
N2 Cu1 N1 123.1(2) 8_455 . ?
N2 Cu1 I1 106.06(18) 8_455 5_556 ?
N1 Cu1 I1 102.71(17) . 5_556 ?
N2 Cu1 I1 104.66(18) 8_455 . ?
N1 Cu1 I1 103.20(17) . . ?
I1 Cu1 I1 118.13(4) 5_556 . ?
N2 Cu1 Cu1 121.01(18) 8_455 5_556 ?
N1 Cu1 Cu1 115.86(16) . 5_556 ?
I1 Cu1 Cu1 59.19(5) 5_556 5_556 ?
I1 Cu1 Cu1 58.94(4) . 5_556 ?
Cu1 I1 Cu1 61.87(4) 5_556 . ?
C5 N1 C1 111.3(13) . . ?
C5 N1 C1' 112.7(13) . . ?
C1 N1 C1' 33.9(13) . . ?
C5 N1 Cu1 124.5(5) . . ?
C1 N1 Cu1 121.8(13) . . ?
C1' N1 Cu1 120.0(12) . . ?
C22' N2 C21 111.2(13) . . ?
C22' N2 C22 31.5(13) . . ?
C21 N2 C22 112.6(11) . . ?
C22' N2 Cu1 122.5(12) . 8_556 ?
C21 N2 Cu1 124.8(5) . 8_556 ?
C22 N2 Cu1 119.3(11) . 8_556 ?
C12 N3 C13 105.0(5) . . ?
C12 N4 C18 106.7(5) . . ?
C12 N4 H4A 126.7 . . ?
C18 N4 H4A 126.7 . . ?
H24A O1W H1D 127.7 . . ?
H24A O1W H1C 144.9 . . ?
H1D O1W H1C 75.8 . . ?
C24' O1' H24A 121.6 . . ?
C24' O1' H24B 151.2 . . ?
H24A O1' H24B 78.7 . . ?
C24' O1' H1C 60.1 . . ?
H24A O1' H1C 101.9 . . ?
H24B O1' H1C 141.0 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2(4) . . . . ?
C1 C2 C3 C4 -18(2) . . . . ?
C1 C2 C3 C2' 76(3) . . . . ?
C1 C2 C3 C6 178.6(17) . . . . ?
C2 C3 C4 C5 16.7(15) . . . . ?
C2' C3 C4 C5 -19.9(14) . . . . ?
C6 C3 C4 C5 -179.8(7) . . . . ?
C3 C4 C5 N1 0.7(15) . . . . ?
C4 C3 C6 C7 170.3(7) . . . . ?
C2 C3 C6 C7 -27.4(14) . . . . ?
C2' C3 C6 C7 12.6(13) . . . . ?
C4 C3 C6 C11 -9.6(10) . . . . ?
C2 C3 C6 C11 152.6(12) . . . . ?
C2' C3 C6 C11 -167.4(11) . . . . ?
C11 C6 C7 C8 -0.9(9) . . . . ?
C3 C6 C7 C8 179.2(6) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C6 C7 C8 C12 -179.3(6) . . . . ?
C7 C8 C9 C10 0.9(9) . . . . ?
C12 C8 C9 C10 -179.6(5) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C8 C9 C10 C19 -179.0(5) . . . . ?
C9 C10 C11 C6 0.5(9) . . . . ?
C19 C10 C11 C6 178.2(6) . . . . ?
C7 C6 C11 C10 0.5(9) . . . . ?
C3 C6 C11 C10 -179.5(6) . . . . ?
C7 C8 C12 N3 4.0(9) . . . . ?
C9 C8 C12 N3 -175.5(6) . . . . ?
C7 C8 C12 N4 -177.3(6) . . . . ?
C9 C8 C12 N4 3.2(9) . . . . ?
N3 C13 C14 C15 178.9(6) . . . . ?
C18 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C14 C15 C16 C17 1.1(12) . . . . ?
C15 C16 C17 C18 -0.7(11) . . . . ?
N3 C13 C18 N4 1.0(7) . . . . ?
C14 C13 C18 N4 179.8(6) . . . . ?
N3 C13 C18 C17 -178.8(6) . . . . ?
C14 C13 C18 C17 0.0(10) . . . . ?
C16 C17 C18 C13 0.1(10) . . . . ?
C16 C17 C18 N4 -179.6(7) . . . . ?
C9 C10 C19 C23' -15.0(16) . . . . ?
C11 C10 C19 C23' 167.3(14) . . . . ?
C9 C10 C19 C20 179.9(7) . . . . ?
C11 C10 C19 C20 2.2(10) . . . . ?
C9 C10 C19 C23 20.3(13) . . . . ?
C11 C10 C19 C23 -157.4(11) . . . . ?
C23' C19 C20 C21 16.1(16) . . . . ?
C23 C19 C20 C21 -16.6(15) . . . . ?
C10 C19 C20 C21 -177.7(8) . . . . ?
C19 C20 C21 N2 2.3(16) . . . . ?
N2 C22 C23 C19 1(3) . . . . ?
C23' C19 C23 C22 -83(5) . . . . ?
C20 C19 C23 C22 15(2) . . . . ?
C10 C19 C23 C22 176.5(17) . . . . ?
N1 C1' C2' C3 2(3) . . . . ?
C4 C3 C2' C1' 19(2) . . . . ?
C2 C3 C2' C1' -82(3) . . . . ?
C6 C3 C2' C1' 178.9(17) . . . . ?
C20 C19 C23' C22' -16(3) . . . . ?
C23 C19 C23' C22' 79(3) . . . . ?
C10 C19 C23' C22' 177.7(16) . . . . ?
N2 C22' C23' C19 -2(4) . . . . ?
N2 Cu1 I1 Cu1 -117.65(18) 8_455 . . 5_556 ?
N1 Cu1 I1 Cu1 112.44(17) . . . 5_556 ?
I1 Cu1 I1 Cu1 0.0 5_556 . . 5_556 ?
C4 C5 N1 C1 -16.2(18) . . . . ?
C4 C5 N1 C1' 20.4(17) . . . . ?
C4 C5 N1 Cu1 -178.8(7) . . . . ?
C2 C1 N1 C5 15(3) . . . . ?
C2 C1 N1 C1' -85(5) . . . . ?
C2 C1 N1 Cu1 178(2) . . . . ?
C2' C1' N1 C5 -21(3) . . . . ?
C2' C1' N1 C1 74(3) . . . . ?
C2' C1' N1 Cu1 177.4(17) . . . . ?
N2 Cu1 N1 C5 -160.9(6) 8_455 . . . ?
I1 Cu1 N1 C5 80.1(7) 5_556 . . . ?
I1 Cu1 N1 C5 -43.3(7) . . . . ?
Cu1 Cu1 N1 C5 18.4(7) 5_556 . . . ?
N2 Cu1 N1 C1 38.3(15) 8_455 . . . ?
I1 Cu1 N1 C1 -80.8(15) 5_556 . . . ?
I1 Cu1 N1 C1 155.9(14) . . . . ?
Cu1 Cu1 N1 C1 -142.5(14) 5_556 . . . ?
N2 Cu1 N1 C1' -1.3(14) 8_455 . . . ?
I1 Cu1 N1 C1' -120.4(13) 5_556 . . . ?
I1 Cu1 N1 C1' 116.3(14) . . . . ?
Cu1 Cu1 N1 C1' 177.9(13) 5_556 . . . ?
C23' C22' N2 C21 20(3) . . . . ?
C23' C22' N2 C22 -79(4) . . . . ?
C23' C22' N2 Cu1 -173.4(18) . . . 8_556 ?
C20 C21 N2 C22' -19.9(18) . . . . ?
C20 C21 N2 C22 14.0(16) . . . . ?
C20 C21 N2 Cu1 173.3(7) . . . 8_556 ?
C23 C22 N2 C22' 79(4) . . . . ?
C23 C22 N2 C21 -15(3) . . . . ?
C23 C22 N2 Cu1 -176.0(17) . . . 8_556 ?
N4 C12 N3 C13 2.2(7) . . . . ?
C8 C12 N3 C13 -178.9(5) . . . . ?
C18 C13 N3 C12 -1.9(7) . . . . ?
C14 C13 N3 C12 179.4(6) . . . . ?
N3 C12 N4 C18 -1.6(7) . . . . ?
C8 C12 N4 C18 179.5(5) . . . . ?
C13 C18 N4 C12 0.3(7) . . . . ?
C17 C18 N4 C12 -179.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 963999'